REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2aw5_1_C DATA FIRST_RESID 15 DATA SEQUENCE GYLLTRNPHL NKDLAFTLEE RQQLNIHGLL PPSFNSQEIQ VLRVVKNFEH DATA SEQUENCE LNSDFDRYLL LMDLQDRNEK LFYRVLTSDI EKFMPIVYTP TVGLACQQYS DATA SEQUENCE LVFRKPRGLF ITIHDRGHIA SVLNAWPEDV IKAIVVTDGE RILGLGDLGC DATA SEQUENCE NGMGIPVGKL ALYTACGGMN PQECLPVILD VGTENEELLK DPLYIGLRQR DATA SEQUENCE RVRGSEYDDF LDEFMEAVSS KYGMNCLIQF EDFANVNAFR LLNKYRNQYC DATA SEQUENCE TFNDDIQGTA SVAVAGLLAA LRITKNKLSD QTILFQGAGE AALGIAHLIV DATA SEQUENCE MALEKEGLPK EKAIKKIWLV DSKGLIVKGX XXXXQEKEKF AHEHEEMKNL DATA SEQUENCE EAIVQEIKPT ALIGVAAIGG AFSEQILKDM AAFNERPIIF ALSNPTSKAE DATA SEQUENCE CSAEQCYKIT KGRAIFASGS PFDPVTLPNG QTLYPGQGNN SYVFPGVALG DATA SEQUENCE VVACGLRQIT DNIFLTTAEV IAQQVSDKHL EEGRLYPPLN TIRDVSLKIA DATA SEQUENCE EKIVKDAYQE KTATVYPEPQ NKEAFVRSQM YSTDYDQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 15 G C 0.000 174.912 174.900 0.021 0.000 0.946 15 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 16 Y N 1.593 121.862 120.300 -0.052 0.000 2.172 16 Y HA -0.220 4.325 4.550 -0.007 0.000 0.280 16 Y C 2.617 178.503 175.900 -0.023 0.000 1.209 16 Y CA 2.718 60.797 58.100 -0.036 0.000 1.171 16 Y CB -0.412 38.029 38.460 -0.031 0.000 0.965 16 Y HN 0.212 nan 8.280 nan 0.000 0.520 17 L N -0.852 120.316 121.223 -0.091 0.000 2.083 17 L HA -0.247 4.090 4.340 -0.005 0.000 0.209 17 L C 3.019 179.805 176.870 -0.140 0.000 1.083 17 L CA 1.259 56.002 54.840 -0.161 0.000 0.752 17 L CB -1.182 40.853 42.059 -0.040 0.000 0.899 17 L HN 0.397 nan 8.230 nan 0.000 0.433 18 L N -1.632 119.546 121.223 -0.076 0.000 2.017 18 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 18 L C 2.608 179.476 176.870 -0.003 0.000 1.073 18 L CA 2.780 57.610 54.840 -0.018 0.000 0.745 18 L CB -1.973 40.084 42.059 -0.004 0.000 0.894 18 L HN 0.307 nan 8.230 nan 0.000 0.432 19 T N -1.154 113.373 114.554 -0.045 0.000 2.802 19 T HA -0.199 4.149 4.350 -0.005 0.000 0.269 19 T C 1.972 176.595 174.700 -0.128 0.000 1.062 19 T CA 1.591 63.670 62.100 -0.034 0.000 1.133 19 T CB -0.334 68.492 68.868 -0.070 0.000 0.852 19 T HN 0.576 nan 8.240 nan 0.000 0.485 20 R N 1.149 121.510 120.500 -0.232 0.000 2.317 20 R HA 0.200 4.537 4.340 -0.005 0.000 0.208 20 R C 0.335 176.532 176.300 -0.171 0.000 0.914 20 R CA -0.008 55.943 56.100 -0.247 0.000 1.060 20 R CB -0.092 29.992 30.300 -0.359 0.000 1.015 20 R HN 0.225 nan 8.270 nan 0.000 0.498 21 N N 1.503 120.128 118.700 -0.124 0.000 2.476 21 N HA 0.142 4.879 4.740 -0.005 0.000 0.257 21 N C -1.910 173.513 175.510 -0.145 0.000 0.970 21 N CA -2.282 50.695 53.050 -0.123 0.000 0.938 21 N CB 1.861 40.323 38.487 -0.040 0.000 1.144 21 N HN -0.169 nan 8.380 nan 0.000 0.500 22 P HA -0.095 nan 4.420 nan 0.000 0.219 22 P C 0.640 177.838 177.300 -0.170 0.000 1.150 22 P CA 1.184 64.121 63.100 -0.272 0.000 0.814 22 P CB 0.229 31.698 31.700 -0.384 0.000 0.787 23 H N -0.462 118.631 119.070 0.039 0.000 2.457 23 H HA 0.086 4.639 4.556 -0.005 0.000 0.294 23 H C 1.898 177.287 175.328 0.103 0.000 1.064 23 H CA 0.944 57.044 56.048 0.087 0.000 1.330 23 H CB -0.347 29.453 29.762 0.064 0.000 1.395 23 H HN 0.248 nan 8.280 nan 0.000 0.541 24 L N -0.308 121.009 121.223 0.156 0.000 2.840 24 L HA 0.125 4.463 4.340 -0.005 0.000 0.249 24 L C 0.525 177.437 176.870 0.070 0.000 1.119 24 L CA -0.256 54.666 54.840 0.137 0.000 0.930 24 L CB 0.273 42.422 42.059 0.150 0.000 1.295 24 L HN -0.038 nan 8.230 nan 0.000 0.534 25 N N 1.527 120.242 118.700 0.024 0.000 2.475 25 N HA 0.032 4.770 4.740 -0.005 0.000 0.267 25 N C 0.465 175.760 175.510 -0.357 0.000 1.169 25 N CA 0.505 53.529 53.050 -0.044 0.000 0.947 25 N CB 0.752 39.235 38.487 -0.007 0.000 1.061 25 N HN 0.054 nan 8.380 nan 0.000 0.466 26 K N 2.103 121.881 120.400 -1.037 0.000 2.355 26 K HA 0.109 4.426 4.320 -0.005 0.000 0.198 26 K C -0.120 176.087 176.600 -0.655 0.000 1.039 26 K CA -0.387 55.201 56.287 -1.165 0.000 1.075 26 K CB 0.203 31.570 32.500 -1.888 0.000 0.870 26 K HN 0.603 nan 8.250 nan 0.000 0.540 27 D N 0.784 120.980 120.400 -0.339 0.000 3.608 27 D HA -0.307 4.331 4.640 -0.005 0.000 0.152 27 D C 1.010 177.282 176.300 -0.047 0.000 0.971 27 D CA 1.643 55.601 54.000 -0.069 0.000 1.072 27 D CB -0.778 39.980 40.800 -0.068 0.000 0.507 27 D HN 0.061 nan 8.370 nan 0.000 0.520 28 L N 0.749 121.923 121.223 -0.081 0.000 2.552 28 L HA 0.111 4.448 4.340 -0.005 0.000 0.227 28 L C 2.350 179.099 176.870 -0.203 0.000 1.146 28 L CA 0.864 55.658 54.840 -0.076 0.000 0.858 28 L CB -0.331 41.669 42.059 -0.098 0.000 0.969 28 L HN 0.367 nan 8.230 nan 0.000 0.451 29 A N -0.405 122.238 122.820 -0.295 0.000 2.238 29 A HA 0.060 4.377 4.320 -0.005 0.000 0.208 29 A C 0.712 178.237 177.584 -0.098 0.000 1.177 29 A CA -0.228 51.606 52.037 -0.339 0.000 0.804 29 A CB -0.508 18.291 19.000 -0.337 0.000 0.823 29 A HN 0.231 nan 8.150 nan 0.000 0.482 30 F N 1.238 121.154 119.950 -0.056 0.000 2.557 30 F HA 0.075 4.602 4.527 0.000 0.000 0.384 30 F C 1.353 177.272 175.800 0.199 0.000 1.057 30 F CA 0.183 58.196 58.000 0.021 0.000 1.169 30 F CB 0.455 39.450 39.000 -0.008 0.000 1.070 30 F HN -0.065 nan 8.300 nan 0.000 0.554 31 T N 4.818 119.604 114.554 0.387 0.000 2.926 31 T HA 0.096 4.443 4.350 -0.005 0.000 0.307 31 T C 1.655 176.422 174.700 0.111 0.000 1.059 31 T CA -0.435 61.773 62.100 0.180 0.000 1.122 31 T CB 0.586 69.467 68.868 0.022 0.000 0.972 31 T HN 0.490 nan 8.240 nan 0.000 0.545 32 L N 2.616 123.848 121.223 0.015 0.000 2.043 32 L HA -0.133 4.204 4.340 -0.005 0.000 0.212 32 L C 3.187 180.029 176.870 -0.046 0.000 1.075 32 L CA 2.192 57.035 54.840 0.004 0.000 0.752 32 L CB -1.098 40.943 42.059 -0.032 0.000 0.891 32 L HN 0.879 nan 8.230 nan 0.000 0.432 33 E N 0.670 120.835 120.200 -0.059 0.000 2.077 33 E HA -0.252 4.095 4.350 -0.005 0.000 0.193 33 E C 1.928 178.504 176.600 -0.040 0.000 0.989 33 E CA 1.452 57.816 56.400 -0.060 0.000 0.800 33 E CB -0.689 28.978 29.700 -0.055 0.000 0.746 33 E HN 0.646 nan 8.360 nan 0.000 0.452 34 E N -0.267 119.930 120.200 -0.004 0.000 2.097 34 E HA -0.217 4.130 4.350 -0.005 0.000 0.196 34 E C 2.494 179.045 176.600 -0.081 0.000 1.000 34 E CA 1.325 57.724 56.400 -0.001 0.000 0.804 34 E CB -0.158 29.610 29.700 0.113 0.000 0.740 34 E HN 0.452 nan 8.360 nan 0.000 0.454 35 R N 0.358 120.825 120.500 -0.055 0.000 2.073 35 R HA -0.185 4.153 4.340 -0.005 0.000 0.234 35 R C 2.440 178.710 176.300 -0.051 0.000 1.134 35 R CA 1.426 57.482 56.100 -0.074 0.000 0.952 35 R CB -0.238 30.093 30.300 0.053 0.000 0.850 35 R HN 0.075 nan 8.270 nan 0.000 0.433 36 Q N 0.369 120.123 119.800 -0.076 0.000 2.061 36 Q HA -0.238 4.099 4.340 -0.005 0.000 0.204 36 Q C 2.613 178.579 176.000 -0.055 0.000 0.984 36 Q CA 2.708 58.462 55.803 -0.082 0.000 0.846 36 Q CB -0.228 28.434 28.738 -0.127 0.000 0.902 36 Q HN 0.495 nan 8.270 nan 0.000 0.421 37 Q N -0.138 119.626 119.800 -0.061 0.000 2.230 37 Q HA 0.030 4.367 4.340 -0.005 0.000 0.202 37 Q C 1.700 177.667 176.000 -0.055 0.000 0.963 37 Q CA 1.459 57.233 55.803 -0.049 0.000 0.866 37 Q CB -0.495 28.219 28.738 -0.039 0.000 0.931 37 Q HN 0.517 nan 8.270 nan 0.000 0.452 38 L N 0.053 121.224 121.223 -0.088 0.000 2.628 38 L HA 0.202 4.539 4.340 -0.005 0.000 0.229 38 L C 0.430 177.246 176.870 -0.091 0.000 1.137 38 L CA -0.095 54.680 54.840 -0.109 0.000 0.909 38 L CB 0.061 41.994 42.059 -0.209 0.000 1.137 38 L HN 0.429 nan 8.230 nan 0.000 0.470 39 N N 1.479 120.146 118.700 -0.056 0.000 2.714 39 N HA -0.238 4.499 4.740 -0.005 0.000 0.252 39 N C 0.565 176.055 175.510 -0.033 0.000 1.014 39 N CA 0.908 53.943 53.050 -0.025 0.000 0.735 39 N CB -0.785 37.694 38.487 -0.014 0.000 0.924 39 N HN 0.657 nan 8.380 nan 0.000 0.540 40 I N -4.047 116.485 120.570 -0.063 0.000 4.082 40 I HA 0.228 4.395 4.170 -0.005 0.000 0.337 40 I C 0.673 176.786 176.117 -0.006 0.000 1.352 40 I CA -0.551 60.710 61.300 -0.065 0.000 1.097 40 I CB -0.103 37.788 38.000 -0.182 0.000 1.048 40 I HN 0.132 nan 8.210 nan 0.000 0.393 41 H N 2.681 121.711 119.070 -0.066 0.000 3.091 41 H HA 0.407 4.960 4.556 -0.005 0.000 0.289 41 H C 1.108 176.425 175.328 -0.019 0.000 0.995 41 H CA 1.224 57.252 56.048 -0.034 0.000 1.461 41 H CB 0.354 30.099 29.762 -0.030 0.000 1.510 41 H HN 0.558 nan 8.280 nan 0.000 0.546 42 G N 3.508 112.080 108.800 -0.380 0.000 2.436 42 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.204 42 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.204 42 G C 1.062 175.886 174.900 -0.127 0.000 1.026 42 G CA 0.116 45.036 45.100 -0.299 0.000 0.658 42 G HN 0.594 nan 8.290 nan 0.000 0.499 43 L N 1.071 122.255 121.223 -0.064 0.000 2.610 43 L HA 0.436 4.774 4.340 -0.005 0.000 0.232 43 L C 0.744 177.621 176.870 0.011 0.000 1.149 43 L CA 0.544 55.378 54.840 -0.010 0.000 0.872 43 L CB -0.148 41.934 42.059 0.038 0.000 0.992 43 L HN 0.202 nan 8.230 nan 0.000 0.447 44 L N -0.393 120.831 121.223 0.001 0.000 2.388 44 L HA 0.501 4.839 4.340 -0.005 0.000 0.264 44 L C -2.222 174.658 176.870 0.017 0.000 0.998 44 L CA -1.948 52.911 54.840 0.033 0.000 0.817 44 L CB 2.223 44.331 42.059 0.081 0.000 1.338 44 L HN -0.210 nan 8.230 nan 0.000 0.414 45 P HA 0.209 nan 4.420 nan 0.000 0.274 45 P C -2.290 175.041 177.300 0.052 0.000 1.256 45 P CA -1.209 61.904 63.100 0.023 0.000 0.795 45 P CB 0.054 31.766 31.700 0.019 0.000 1.038 46 P HA -0.022 nan 4.420 nan 0.000 0.229 46 P C 0.393 177.758 177.300 0.109 0.000 1.160 46 P CA 0.644 63.800 63.100 0.093 0.000 0.777 46 P CB 0.085 31.832 31.700 0.078 0.000 0.814 47 S N 0.462 116.212 115.700 0.085 0.000 2.549 47 S HA 0.145 4.613 4.470 -0.005 0.000 0.286 47 S C -0.079 174.601 174.600 0.135 0.000 1.314 47 S CA -0.312 57.943 58.200 0.093 0.000 1.062 47 S CB -0.403 62.822 63.200 0.042 0.000 0.865 47 S HN 0.077 nan 8.310 nan 0.000 0.498 48 F N 3.783 123.757 119.950 0.039 0.000 2.375 48 F HA 0.497 5.021 4.527 -0.004 0.000 0.333 48 F C 0.100 175.918 175.800 0.031 0.000 1.104 48 F CA -0.528 57.495 58.000 0.039 0.000 1.149 48 F CB 0.739 39.761 39.000 0.035 0.000 1.190 48 F HN 0.385 nan 8.300 nan 0.000 0.533 49 N N 2.628 120.595 118.700 -1.222 0.000 2.430 49 N HA 0.181 4.918 4.740 -0.005 0.000 0.290 49 N C -1.103 173.766 175.510 -1.069 0.000 1.063 49 N CA -0.539 52.022 53.050 -0.816 0.000 0.883 49 N CB 1.906 40.164 38.487 -0.381 0.000 1.465 49 N HN 0.678 nan 8.380 nan 0.000 0.493 50 S N 0.956 116.322 115.700 -0.557 0.000 2.572 50 S HA -0.026 4.441 4.470 -0.005 0.000 0.267 50 S C 1.152 175.678 174.600 -0.123 0.000 1.361 50 S CA 0.042 58.133 58.200 -0.182 0.000 1.009 50 S CB 0.914 64.134 63.200 0.034 0.000 0.888 50 S HN 0.615 nan 8.310 nan 0.000 0.553 51 Q N 0.093 119.890 119.800 -0.005 0.000 2.170 51 Q HA -0.157 4.181 4.340 -0.005 0.000 0.203 51 Q C 1.690 177.656 176.000 -0.056 0.000 0.976 51 Q CA 1.776 57.570 55.803 -0.015 0.000 0.858 51 Q CB -0.145 28.549 28.738 -0.073 0.000 0.907 51 Q HN 0.863 nan 8.270 nan 0.000 0.433 52 E N 0.094 120.269 120.200 -0.042 0.000 2.072 52 E HA -0.157 4.190 4.350 -0.005 0.000 0.191 52 E C 1.657 178.232 176.600 -0.041 0.000 0.985 52 E CA 0.872 57.248 56.400 -0.039 0.000 0.801 52 E CB -0.033 29.656 29.700 -0.019 0.000 0.750 52 E HN 0.266 nan 8.360 nan 0.000 0.452 53 I N 1.087 121.628 120.570 -0.048 0.000 2.315 53 I HA -0.252 3.915 4.170 -0.005 0.000 0.248 53 I C 2.144 178.226 176.117 -0.059 0.000 1.117 53 I CA 1.354 62.622 61.300 -0.052 0.000 1.404 53 I CB -0.313 37.647 38.000 -0.067 0.000 1.071 53 I HN 0.096 nan 8.210 nan 0.000 0.419 54 Q N -0.453 119.303 119.800 -0.073 0.000 2.050 54 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 54 Q C 2.413 178.379 176.000 -0.056 0.000 0.980 54 Q CA 1.768 57.535 55.803 -0.061 0.000 0.840 54 Q CB -0.304 28.407 28.738 -0.045 0.000 0.898 54 Q HN 0.350 nan 8.270 nan 0.000 0.424 55 V N 1.147 121.021 119.914 -0.067 0.000 2.407 55 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 55 V C 2.188 178.251 176.094 -0.052 0.000 1.055 55 V CA 1.464 63.715 62.300 -0.081 0.000 1.049 55 V CB -0.554 31.212 31.823 -0.094 0.000 0.662 55 V HN 0.348 nan 8.190 nan 0.000 0.455 56 L N 0.554 121.757 121.223 -0.034 0.000 2.042 56 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 56 L C 2.512 179.381 176.870 -0.001 0.000 1.076 56 L CA 2.248 57.080 54.840 -0.013 0.000 0.749 56 L CB -0.756 41.297 42.059 -0.010 0.000 0.893 56 L HN 0.238 nan 8.230 nan 0.000 0.432 57 R N -1.057 119.437 120.500 -0.011 0.000 2.066 57 R HA -0.096 4.241 4.340 -0.005 0.000 0.232 57 R C 2.097 178.406 176.300 0.015 0.000 1.131 57 R CA 1.737 57.837 56.100 0.001 0.000 0.955 57 R CB -0.319 29.974 30.300 -0.012 0.000 0.851 57 R HN 0.351 nan 8.270 nan 0.000 0.432 58 V N 0.539 120.452 119.914 -0.001 0.000 2.343 58 V HA -0.222 3.896 4.120 -0.005 0.000 0.247 58 V C 2.361 178.497 176.094 0.069 0.000 1.051 58 V CA 1.636 63.944 62.300 0.014 0.000 1.036 58 V CB -0.209 31.587 31.823 -0.044 0.000 0.654 58 V HN 0.210 nan 8.190 nan 0.000 0.451 59 V N -0.612 119.326 119.914 0.039 0.000 2.490 59 V HA -0.238 3.879 4.120 -0.005 0.000 0.250 59 V C 2.481 178.672 176.094 0.161 0.000 1.061 59 V CA 1.756 64.111 62.300 0.092 0.000 1.064 59 V CB -0.648 31.201 31.823 0.044 0.000 0.670 59 V HN 0.495 nan 8.190 nan 0.000 0.461 60 K N 0.215 120.677 120.400 0.104 0.000 2.026 60 K HA -0.194 4.123 4.320 -0.005 0.000 0.208 60 K C 2.038 178.708 176.600 0.116 0.000 1.048 60 K CA 1.892 58.236 56.287 0.096 0.000 0.929 60 K CB -0.248 32.285 32.500 0.056 0.000 0.713 60 K HN 0.483 nan 8.250 nan 0.000 0.439 61 N N 0.641 119.408 118.700 0.112 0.000 2.043 61 N HA -0.187 4.550 4.740 -0.005 0.000 0.193 61 N C 1.543 177.146 175.510 0.155 0.000 1.037 61 N CA 1.360 54.472 53.050 0.104 0.000 0.851 61 N CB -0.539 37.996 38.487 0.081 0.000 1.027 61 N HN 0.145 nan 8.380 nan 0.000 0.422 62 F N 1.527 121.510 119.950 0.054 0.000 2.087 62 F HA -0.287 4.238 4.527 -0.005 0.000 0.299 62 F C 2.307 178.149 175.800 0.070 0.000 1.100 62 F CA 1.643 59.694 58.000 0.087 0.000 1.226 62 F CB -0.111 38.988 39.000 0.165 0.000 0.983 62 F HN 0.040 nan 8.300 nan 0.000 0.479 63 E N -0.762 119.661 120.200 0.372 0.000 2.072 63 E HA -0.237 4.110 4.350 -0.005 0.000 0.191 63 E C 2.391 179.036 176.600 0.075 0.000 0.985 63 E CA 1.499 58.032 56.400 0.221 0.000 0.801 63 E CB -0.432 29.387 29.700 0.198 0.000 0.750 63 E HN 0.649 nan 8.360 nan 0.000 0.452 64 H N -0.969 118.140 119.070 0.066 0.000 2.529 64 H HA 0.202 4.755 4.556 -0.005 0.000 0.277 64 H C 0.976 176.303 175.328 -0.001 0.000 0.999 64 H CA 0.044 56.110 56.048 0.030 0.000 1.256 64 H CB -0.871 28.911 29.762 0.032 0.000 1.402 64 H HN 0.057 nan 8.280 nan 0.000 0.566 65 L N 0.853 122.060 121.223 -0.027 0.000 2.473 65 L HA 0.125 4.462 4.340 -0.005 0.000 0.268 65 L C 1.939 178.773 176.870 -0.060 0.000 1.215 65 L CA 0.524 55.332 54.840 -0.054 0.000 0.823 65 L CB 0.204 42.206 42.059 -0.094 0.000 1.099 65 L HN 0.292 nan 8.230 nan 0.000 0.483 66 N N -0.265 118.410 118.700 -0.042 0.000 2.148 66 N HA -0.091 4.646 4.740 -0.005 0.000 0.186 66 N C 0.272 175.764 175.510 -0.029 0.000 1.031 66 N CA 0.950 53.984 53.050 -0.026 0.000 0.848 66 N CB 0.351 38.834 38.487 -0.007 0.000 1.005 66 N HN 0.696 nan 8.380 nan 0.000 0.427 67 S N -1.643 114.043 115.700 -0.023 0.000 2.634 67 S HA 0.374 4.841 4.470 -0.005 0.000 0.296 67 S C 0.022 174.611 174.600 -0.020 0.000 1.104 67 S CA -0.806 57.393 58.200 -0.002 0.000 0.920 67 S CB 1.482 64.718 63.200 0.061 0.000 1.111 67 S HN 0.036 nan 8.310 nan 0.000 0.493 68 D N 0.512 120.915 120.400 0.005 0.000 2.218 68 D HA -0.035 4.602 4.640 -0.005 0.000 0.204 68 D C 1.238 177.631 176.300 0.155 0.000 0.976 68 D CA 1.022 55.033 54.000 0.019 0.000 0.853 68 D CB -0.306 40.522 40.800 0.046 0.000 0.939 68 D HN 0.627 nan 8.370 nan 0.000 0.481 69 F N 1.309 121.261 119.950 0.003 0.000 2.186 69 F HA -0.169 4.356 4.527 -0.004 0.000 0.299 69 F C 1.794 177.651 175.800 0.095 0.000 1.090 69 F CA 0.831 58.858 58.000 0.046 0.000 1.307 69 F CB 0.369 39.370 39.000 0.003 0.000 1.019 69 F HN -0.171 nan 8.300 nan 0.000 0.489 70 D N 0.300 120.694 120.400 -0.010 0.000 2.144 70 D HA -0.157 4.480 4.640 -0.005 0.000 0.199 70 D C 2.186 178.425 176.300 -0.101 0.000 0.984 70 D CA 1.138 55.068 54.000 -0.116 0.000 0.834 70 D CB -0.344 40.416 40.800 -0.066 0.000 0.955 70 D HN 0.379 nan 8.370 nan 0.000 0.465 71 R N -0.321 120.126 120.500 -0.087 0.000 2.115 71 R HA -0.123 4.214 4.340 -0.005 0.000 0.230 71 R C 2.319 178.668 176.300 0.081 0.000 1.111 71 R CA 0.689 56.733 56.100 -0.095 0.000 0.976 71 R CB -0.439 29.614 30.300 -0.410 0.000 0.870 71 R HN 0.291 nan 8.270 nan 0.000 0.445 72 Y N 1.631 121.930 120.300 -0.002 0.000 2.114 72 Y HA -0.201 4.347 4.550 -0.004 0.000 0.284 72 Y C 1.870 177.734 175.900 -0.059 0.000 1.143 72 Y CA 1.505 59.632 58.100 0.045 0.000 1.135 72 Y CB -0.248 38.281 38.460 0.114 0.000 0.980 72 Y HN -0.081 nan 8.280 nan 0.000 0.499 73 L N -0.315 120.818 121.223 -0.150 0.000 2.043 73 L HA -0.249 4.088 4.340 -0.005 0.000 0.212 73 L C 2.517 179.258 176.870 -0.214 0.000 1.075 73 L CA 1.542 56.224 54.840 -0.264 0.000 0.752 73 L CB -0.818 41.074 42.059 -0.280 0.000 0.891 73 L HN 0.396 nan 8.230 nan 0.000 0.432 74 L N -0.227 120.923 121.223 -0.122 0.000 1.994 74 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 74 L C 2.372 179.208 176.870 -0.057 0.000 1.071 74 L CA 1.694 56.495 54.840 -0.065 0.000 0.745 74 L CB -0.296 41.768 42.059 0.008 0.000 0.892 74 L HN 0.087 nan 8.230 nan 0.000 0.431 75 L N -1.361 119.858 121.223 -0.007 0.000 2.093 75 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 75 L C 2.553 179.379 176.870 -0.072 0.000 1.085 75 L CA 0.860 55.745 54.840 0.076 0.000 0.755 75 L CB -0.610 41.572 42.059 0.205 0.000 0.904 75 L HN 0.346 nan 8.230 nan 0.000 0.435 76 M N -0.414 119.004 119.600 -0.303 0.000 2.117 76 M HA -0.226 4.251 4.480 -0.005 0.000 0.262 76 M C 1.896 177.975 176.300 -0.368 0.000 1.065 76 M CA 1.592 56.624 55.300 -0.446 0.000 1.114 76 M CB -1.311 30.955 32.600 -0.557 0.000 1.361 76 M HN 0.183 nan 8.290 nan 0.000 0.408 77 D N 0.438 120.674 120.400 -0.273 0.000 2.116 77 D HA -0.190 4.447 4.640 -0.005 0.000 0.193 77 D C 1.971 178.146 176.300 -0.208 0.000 0.998 77 D CA 1.085 54.955 54.000 -0.217 0.000 0.836 77 D CB -0.044 40.659 40.800 -0.162 0.000 0.951 77 D HN 0.182 nan 8.370 nan 0.000 0.449 78 L N 0.816 121.936 121.223 -0.171 0.000 2.012 78 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 78 L C 2.335 179.064 176.870 -0.234 0.000 1.073 78 L CA 2.060 56.828 54.840 -0.120 0.000 0.748 78 L CB -1.175 40.890 42.059 0.010 0.000 0.891 78 L HN 0.218 nan 8.230 nan 0.000 0.431 79 Q N -1.005 118.448 119.800 -0.578 0.000 2.112 79 Q HA -0.298 4.040 4.340 -0.005 0.000 0.206 79 Q C 1.469 177.193 176.000 -0.460 0.000 0.987 79 Q CA 2.210 57.470 55.803 -0.906 0.000 0.858 79 Q CB -0.321 27.457 28.738 -1.599 0.000 0.905 79 Q HN 0.561 nan 8.270 nan 0.000 0.420 80 D N -0.802 119.377 120.400 -0.368 0.000 2.363 80 D HA -0.034 4.604 4.640 -0.005 0.000 0.226 80 D C 1.412 177.584 176.300 -0.212 0.000 1.020 80 D CA 0.374 54.218 54.000 -0.260 0.000 0.892 80 D CB 0.170 40.834 40.800 -0.226 0.000 0.900 80 D HN 0.244 nan 8.370 nan 0.000 0.531 81 R N -0.728 119.659 120.500 -0.188 0.000 2.302 81 R HA 0.134 4.472 4.340 -0.005 0.000 0.187 81 R C -0.244 175.993 176.300 -0.105 0.000 0.904 81 R CA 0.000 56.019 56.100 -0.136 0.000 1.105 81 R CB 0.582 30.816 30.300 -0.110 0.000 1.239 81 R HN -0.106 nan 8.270 nan 0.000 0.620 82 N N 1.376 120.029 118.700 -0.079 0.000 2.710 82 N HA 0.028 4.765 4.740 -0.005 0.000 0.244 82 N C -0.427 175.109 175.510 0.044 0.000 1.321 82 N CA 0.013 53.060 53.050 -0.005 0.000 0.758 82 N CB 1.498 39.994 38.487 0.016 0.000 1.284 82 N HN 0.205 nan 8.380 nan 0.000 0.530 83 E N 1.625 121.863 120.200 0.063 0.000 2.038 83 E HA -0.155 4.193 4.350 -0.005 0.000 0.195 83 E C 1.044 177.830 176.600 0.310 0.000 1.000 83 E CA 1.124 57.619 56.400 0.158 0.000 0.803 83 E CB 0.352 30.203 29.700 0.251 0.000 0.750 83 E HN 0.326 nan 8.360 nan 0.000 0.448 84 K N 0.440 121.023 120.400 0.305 0.000 2.074 84 K HA -0.202 4.115 4.320 -0.005 0.000 0.209 84 K C 2.230 178.844 176.600 0.024 0.000 1.048 84 K CA 0.849 57.250 56.287 0.191 0.000 0.926 84 K CB -0.580 31.934 32.500 0.024 0.000 0.713 84 K HN 0.204 nan 8.250 nan 0.000 0.444 85 L N 0.597 121.835 121.223 0.024 0.000 2.093 85 L HA -0.095 4.243 4.340 -0.005 0.000 0.208 85 L C 2.174 179.009 176.870 -0.058 0.000 1.085 85 L CA 1.269 56.079 54.840 -0.050 0.000 0.755 85 L CB -0.630 41.443 42.059 0.024 0.000 0.904 85 L HN 0.067 nan 8.230 nan 0.000 0.435 86 F N -0.554 119.282 119.950 -0.190 0.000 2.095 86 F HA -0.287 4.237 4.527 -0.005 0.000 0.298 86 F C 2.046 177.635 175.800 -0.353 0.000 1.104 86 F CA 1.914 59.712 58.000 -0.335 0.000 1.232 86 F CB -0.652 38.062 39.000 -0.477 0.000 0.987 86 F HN 0.160 nan 8.300 nan 0.000 0.475 87 Y N -0.502 119.739 120.300 -0.097 0.000 2.263 87 Y HA -0.142 4.405 4.550 -0.005 0.000 0.292 87 Y C 2.607 178.372 175.900 -0.224 0.000 1.130 87 Y CA 1.017 59.003 58.100 -0.189 0.000 1.179 87 Y CB -0.470 38.065 38.460 0.124 0.000 0.998 87 Y HN -0.038 nan 8.280 nan 0.000 0.532 88 R N 0.797 121.257 120.500 -0.066 0.000 2.091 88 R HA -0.152 4.185 4.340 -0.005 0.000 0.238 88 R C 1.924 178.087 176.300 -0.229 0.000 1.136 88 R CA 1.820 57.830 56.100 -0.150 0.000 0.959 88 R CB -1.170 29.015 30.300 -0.192 0.000 0.856 88 R HN 0.197 nan 8.270 nan 0.000 0.437 89 V N 0.887 120.596 119.914 -0.342 0.000 2.295 89 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 89 V C 2.448 178.130 176.094 -0.687 0.000 1.049 89 V CA 2.026 64.009 62.300 -0.528 0.000 1.024 89 V CB -0.528 30.923 31.823 -0.620 0.000 0.648 89 V HN 0.309 nan 8.190 nan 0.000 0.447 90 L N -0.419 120.411 121.223 -0.655 0.000 1.990 90 L HA -0.242 4.095 4.340 -0.005 0.000 0.213 90 L C 2.627 179.421 176.870 -0.125 0.000 1.072 90 L CA 2.308 56.892 54.840 -0.426 0.000 0.755 90 L CB -1.152 40.676 42.059 -0.385 0.000 0.889 90 L HN 0.343 nan 8.230 nan 0.000 0.432 91 T N -0.592 113.892 114.554 -0.117 0.000 2.881 91 T HA -0.121 4.226 4.350 -0.005 0.000 0.270 91 T C 2.009 176.692 174.700 -0.028 0.000 1.068 91 T CA 1.418 63.489 62.100 -0.049 0.000 1.131 91 T CB -0.134 68.706 68.868 -0.047 0.000 0.871 91 T HN 0.563 nan 8.240 nan 0.000 0.479 92 S N 0.311 115.983 115.700 -0.046 0.000 2.474 92 S HA -0.060 4.407 4.470 -0.005 0.000 0.235 92 S C 0.632 175.274 174.600 0.070 0.000 0.997 92 S CA 0.770 58.967 58.200 -0.005 0.000 0.949 92 S CB 0.099 63.280 63.200 -0.032 0.000 0.766 92 S HN 0.395 nan 8.310 nan 0.000 0.517 93 D N -0.188 120.306 120.400 0.158 0.000 2.881 93 D HA 0.192 4.829 4.640 -0.005 0.000 0.238 93 D C 0.590 176.972 176.300 0.136 0.000 1.368 93 D CA -0.274 53.795 54.000 0.115 0.000 0.871 93 D CB -0.207 40.611 40.800 0.031 0.000 1.516 93 D HN 0.278 nan 8.370 nan 0.000 0.544 94 I N -0.206 120.407 120.570 0.072 0.000 2.567 94 I HA -0.125 4.042 4.170 -0.005 0.000 0.257 94 I C 1.977 178.109 176.117 0.025 0.000 1.184 94 I CA 0.642 61.978 61.300 0.059 0.000 1.451 94 I CB 0.048 38.041 38.000 -0.010 0.000 1.089 94 I HN 0.230 nan 8.210 nan 0.000 0.441 95 E N 1.553 121.745 120.200 -0.014 0.000 2.072 95 E HA -0.200 4.148 4.350 -0.005 0.000 0.190 95 E C 2.246 178.805 176.600 -0.070 0.000 0.982 95 E CA 0.903 57.287 56.400 -0.025 0.000 0.803 95 E CB 0.118 29.810 29.700 -0.014 0.000 0.755 95 E HN 0.338 nan 8.360 nan 0.000 0.453 96 K N -0.716 119.560 120.400 -0.206 0.000 2.155 96 K HA -0.076 4.241 4.320 -0.005 0.000 0.203 96 K C 1.244 177.609 176.600 -0.392 0.000 1.052 96 K CA 1.042 57.080 56.287 -0.417 0.000 0.948 96 K CB 0.113 32.107 32.500 -0.843 0.000 0.728 96 K HN 0.107 nan 8.250 nan 0.000 0.448 97 F N -0.563 119.391 119.950 0.007 0.000 2.653 97 F HA 0.151 4.676 4.527 -0.004 0.000 0.288 97 F C 2.204 178.064 175.800 0.101 0.000 1.121 97 F CA -0.229 57.794 58.000 0.037 0.000 1.384 97 F CB -0.036 38.906 39.000 -0.097 0.000 1.115 97 F HN -0.097 nan 8.300 nan 0.000 0.599 98 M N 1.590 121.322 119.600 0.220 0.000 2.106 98 M HA -0.124 4.354 4.480 -0.005 0.000 0.259 98 M C -1.092 175.368 176.300 0.267 0.000 1.068 98 M CA 2.098 57.525 55.300 0.211 0.000 1.100 98 M CB -1.019 31.655 32.600 0.123 0.000 1.351 98 M HN -0.165 nan 8.290 nan 0.000 0.404 99 P HA -0.079 nan 4.420 nan 0.000 0.234 99 P C 1.059 178.481 177.300 0.203 0.000 1.167 99 P CA 1.015 64.212 63.100 0.161 0.000 0.763 99 P CB -0.281 31.469 31.700 0.083 0.000 0.835 100 I N -1.626 119.119 120.570 0.292 0.000 2.556 100 I HA -0.020 4.147 4.170 -0.005 0.000 0.251 100 I C 2.226 178.615 176.117 0.453 0.000 1.105 100 I CA 0.823 62.340 61.300 0.361 0.000 1.436 100 I CB -1.216 37.063 38.000 0.465 0.000 1.139 100 I HN -0.158 nan 8.210 nan 0.000 0.438 101 V N -0.083 120.091 119.914 0.434 0.000 2.788 101 V HA -0.126 3.991 4.120 -0.005 0.000 0.251 101 V C 1.090 177.482 176.094 0.498 0.000 1.068 101 V CA 1.081 63.662 62.300 0.468 0.000 1.090 101 V CB -0.186 31.856 31.823 0.366 0.000 0.710 101 V HN 0.300 nan 8.190 nan 0.000 0.467 102 Y N -0.273 120.175 120.300 0.246 0.000 3.012 102 Y HA 0.449 4.996 4.550 -0.004 0.000 0.324 102 Y C 0.842 176.819 175.900 0.128 0.000 1.342 102 Y CA -1.044 57.167 58.100 0.186 0.000 1.076 102 Y CB 0.895 39.456 38.460 0.167 0.000 1.372 102 Y HN -0.108 nan 8.280 nan 0.000 0.688 103 T N 4.019 118.279 114.554 -0.490 0.000 2.940 103 T HA 0.147 4.494 4.350 -0.005 0.000 0.309 103 T C -1.839 172.786 174.700 -0.125 0.000 1.056 103 T CA -1.125 60.768 62.100 -0.345 0.000 1.137 103 T CB 0.513 69.086 68.868 -0.492 0.000 0.976 103 T HN 0.487 nan 8.240 nan 0.000 0.547 104 P HA 0.078 nan 4.420 nan 0.000 0.235 104 P C 1.286 178.539 177.300 -0.077 0.000 1.177 104 P CA 0.536 63.571 63.100 -0.108 0.000 0.785 104 P CB 0.067 31.705 31.700 -0.104 0.000 0.885 105 T N -0.017 114.530 114.554 -0.011 0.000 2.867 105 T HA -0.070 4.277 4.350 -0.005 0.000 0.268 105 T C 1.864 176.509 174.700 -0.091 0.000 1.057 105 T CA 0.683 62.782 62.100 -0.002 0.000 1.136 105 T CB -0.937 68.008 68.868 0.128 0.000 0.874 105 T HN -0.102 nan 8.240 nan 0.000 0.466 106 V N 1.647 121.539 119.914 -0.037 0.000 2.490 106 V HA -0.099 4.018 4.120 -0.005 0.000 0.250 106 V C 2.590 178.623 176.094 -0.102 0.000 1.061 106 V CA 2.088 64.356 62.300 -0.052 0.000 1.064 106 V CB -1.110 30.779 31.823 0.110 0.000 0.670 106 V HN 0.587 nan 8.190 nan 0.000 0.461 107 G N -0.163 108.569 108.800 -0.113 0.000 2.491 107 G HA2 -0.311 3.647 3.960 -0.005 0.000 0.218 107 G HA3 -0.311 3.647 3.960 -0.005 0.000 0.218 107 G C 1.718 176.528 174.900 -0.151 0.000 1.180 107 G CA 1.836 46.865 45.100 -0.119 0.000 0.774 107 G HN 0.768 nan 8.290 nan 0.000 0.562 108 L N 0.414 121.505 121.223 -0.220 0.000 2.083 108 L HA 0.444 4.781 4.340 -0.005 0.000 0.209 108 L C 3.249 179.874 176.870 -0.408 0.000 1.083 108 L CA 2.532 57.152 54.840 -0.367 0.000 0.752 108 L CB -1.667 40.082 42.059 -0.517 0.000 0.899 108 L HN 0.570 nan 8.230 nan 0.000 0.433 109 A N -1.428 121.221 122.820 -0.285 0.000 1.908 109 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 109 A C 2.577 180.266 177.584 0.175 0.000 1.181 109 A CA 1.875 53.882 52.037 -0.050 0.000 0.627 109 A CB -1.266 17.478 19.000 -0.427 0.000 0.818 109 A HN 0.731 nan 8.150 nan 0.000 0.445 110 C N -0.848 118.511 119.300 0.098 0.000 2.446 110 C HA -0.113 4.345 4.460 -0.005 0.000 0.277 110 C C 2.896 177.947 174.990 0.101 0.000 1.275 110 C CA 1.130 60.219 59.018 0.119 0.000 1.727 110 C CB -1.419 26.315 27.740 -0.010 0.000 2.010 110 C HN 0.675 nan 8.230 nan 0.000 0.486 111 Q N -0.172 119.630 119.800 0.004 0.000 2.124 111 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 111 Q C 1.863 177.882 176.000 0.033 0.000 0.977 111 Q CA 1.298 57.093 55.803 -0.013 0.000 0.850 111 Q CB -0.205 28.483 28.738 -0.083 0.000 0.901 111 Q HN 0.559 nan 8.270 nan 0.000 0.429 112 Q N -1.007 118.815 119.800 0.036 0.000 2.319 112 Q HA 0.029 4.366 4.340 -0.005 0.000 0.202 112 Q C 0.833 176.970 176.000 0.229 0.000 0.896 112 Q CA 0.046 55.905 55.803 0.093 0.000 0.942 112 Q CB 0.077 28.817 28.738 0.002 0.000 1.083 112 Q HN 0.368 nan 8.270 nan 0.000 0.510 113 Y N -0.250 120.138 120.300 0.147 0.000 2.102 113 Y HA -0.321 4.226 4.550 -0.005 0.000 0.280 113 Y C 2.173 178.202 175.900 0.215 0.000 1.178 113 Y CA 2.248 60.473 58.100 0.208 0.000 1.146 113 Y CB -0.012 38.556 38.460 0.180 0.000 0.968 113 Y HN 0.085 nan 8.280 nan 0.000 0.504 114 S N -0.387 115.506 115.700 0.322 0.000 2.423 114 S HA -0.135 4.332 4.470 -0.005 0.000 0.231 114 S C 1.800 176.498 174.600 0.163 0.000 1.014 114 S CA 1.066 59.390 58.200 0.206 0.000 0.965 114 S CB -0.459 62.869 63.200 0.213 0.000 0.785 114 S HN 0.394 nan 8.310 nan 0.000 0.495 115 L N 0.966 122.286 121.223 0.161 0.000 2.072 115 L HA 0.210 4.547 4.340 -0.005 0.000 0.205 115 L C 1.879 178.824 176.870 0.125 0.000 1.079 115 L CA 1.545 56.463 54.840 0.130 0.000 0.752 115 L CB -0.474 41.660 42.059 0.126 0.000 0.906 115 L HN 0.190 nan 8.230 nan 0.000 0.436 116 V N -0.372 119.622 119.914 0.133 0.000 3.596 116 V HA 0.128 4.246 4.120 -0.005 0.000 0.289 116 V C 0.411 176.512 176.094 0.012 0.000 1.336 116 V CA -0.468 61.880 62.300 0.080 0.000 1.137 116 V CB -0.697 31.207 31.823 0.135 0.000 0.966 116 V HN 0.283 nan 8.190 nan 0.000 0.428 117 F N 1.541 121.426 119.950 -0.108 0.000 2.590 117 F HA 0.189 4.713 4.527 -0.004 0.000 0.389 117 F C 1.138 176.880 175.800 -0.097 0.000 1.049 117 F CA 0.831 58.741 58.000 -0.150 0.000 1.199 117 F CB 0.341 39.283 39.000 -0.097 0.000 1.058 117 F HN 0.088 nan 8.300 nan 0.000 0.556 118 R N 3.745 123.811 120.500 -0.724 0.000 2.081 118 R HA 0.262 4.600 4.340 -0.005 0.000 0.158 118 R C -0.422 175.422 176.300 -0.761 0.000 1.886 118 R CA -0.268 55.504 56.100 -0.545 0.000 1.479 118 R CB 0.151 30.253 30.300 -0.330 0.000 1.254 118 R HN 0.447 nan 8.270 nan 0.000 0.475 119 K N 2.719 122.734 120.400 -0.641 0.000 2.270 119 K HA 0.454 4.771 4.320 -0.005 0.000 0.255 119 K C -2.626 173.749 176.600 -0.374 0.000 0.936 119 K CA -2.035 53.972 56.287 -0.467 0.000 0.809 119 K CB 1.887 34.246 32.500 -0.236 0.000 1.131 119 K HN -0.007 nan 8.250 nan 0.000 0.427 120 P HA 0.177 nan 4.420 nan 0.000 0.272 120 P C -0.890 176.577 177.300 0.279 0.000 1.230 120 P CA -0.532 62.746 63.100 0.296 0.000 0.788 120 P CB 0.651 32.617 31.700 0.443 0.000 0.949 121 R N -0.397 120.366 120.500 0.438 0.000 2.854 121 R HA 0.688 5.026 4.340 -0.005 0.000 0.271 121 R C 0.331 176.836 176.300 0.341 0.000 0.994 121 R CA 0.381 56.679 56.100 0.330 0.000 0.945 121 R CB 1.017 31.462 30.300 0.241 0.000 1.194 121 R HN 0.889 nan 8.270 nan 0.000 0.476 122 G N 0.896 109.887 108.800 0.318 0.000 2.740 122 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.250 122 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.250 122 G C -1.083 173.800 174.900 -0.028 0.000 1.358 122 G CA -0.389 44.659 45.100 -0.087 0.000 0.897 122 G HN 0.462 nan 8.290 nan 0.000 0.567 123 L N -0.674 120.334 121.223 -0.358 0.000 2.317 123 L HA 0.659 4.996 4.340 -0.005 0.000 0.281 123 L C -0.542 176.170 176.870 -0.263 0.000 1.024 123 L CA -0.690 54.082 54.840 -0.113 0.000 0.810 123 L CB 1.558 43.528 42.059 -0.149 0.000 1.240 123 L HN 0.415 nan 8.230 nan 0.000 0.427 124 F N 4.164 124.126 119.950 0.020 0.000 2.347 124 F HA 0.486 5.010 4.527 -0.005 0.000 0.366 124 F C 0.124 175.942 175.800 0.030 0.000 1.107 124 F CA -0.325 57.676 58.000 0.001 0.000 1.058 124 F CB 0.896 39.898 39.000 0.004 0.000 1.236 124 F HN 0.143 nan 8.300 nan 0.000 0.456 125 I N 2.439 123.092 120.570 0.138 0.000 2.441 125 I HA 0.508 4.675 4.170 -0.005 0.000 0.295 125 I C -0.034 176.225 176.117 0.236 0.000 0.994 125 I CA -0.399 61.014 61.300 0.188 0.000 1.144 125 I CB 2.162 40.266 38.000 0.173 0.000 1.314 125 I HN 0.402 nan 8.210 nan 0.000 0.445 126 T N 4.776 119.453 114.554 0.205 0.000 2.907 126 T HA 0.369 4.717 4.350 -0.005 0.000 0.292 126 T C 1.175 175.645 174.700 -0.384 0.000 1.043 126 T CA -0.478 61.613 62.100 -0.015 0.000 1.003 126 T CB 1.779 70.644 68.868 -0.003 0.000 1.084 126 T HN 0.435 nan 8.240 nan 0.000 0.483 127 I N 0.807 120.874 120.570 -0.839 0.000 2.194 127 I HA -0.197 3.970 4.170 -0.005 0.000 0.246 127 I C 2.107 177.924 176.117 -0.499 0.000 1.093 127 I CA 1.651 62.312 61.300 -1.066 0.000 1.355 127 I CB -0.945 36.588 38.000 -0.778 0.000 1.046 127 I HN 0.646 nan 8.210 nan 0.000 0.413 128 H N 1.196 120.151 119.070 -0.191 0.000 2.518 128 H HA -0.074 4.479 4.556 -0.005 0.000 0.292 128 H C 0.949 176.285 175.328 0.013 0.000 1.068 128 H CA 1.368 57.376 56.048 -0.068 0.000 1.275 128 H CB -0.646 29.093 29.762 -0.039 0.000 1.375 128 H HN 0.522 nan 8.280 nan 0.000 0.563 129 D N 0.611 121.075 120.400 0.107 0.000 2.328 129 D HA -0.016 4.622 4.640 -0.005 0.000 0.221 129 D C 0.891 177.325 176.300 0.223 0.000 1.072 129 D CA -0.199 53.928 54.000 0.212 0.000 0.850 129 D CB 0.145 41.075 40.800 0.216 0.000 0.922 129 D HN 0.064 nan 8.370 nan 0.000 0.516 130 R N 0.892 121.458 120.500 0.111 0.000 2.494 130 R HA 0.130 4.467 4.340 -0.005 0.000 0.291 130 R C 1.239 177.545 176.300 0.011 0.000 0.953 130 R CA 1.059 57.228 56.100 0.114 0.000 1.098 130 R CB -0.544 29.771 30.300 0.025 0.000 0.911 130 R HN 0.217 nan 8.270 nan 0.000 0.407 131 G N 3.666 112.447 108.800 -0.031 0.000 2.162 131 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.260 131 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.260 131 G C 0.187 174.794 174.900 -0.488 0.000 0.976 131 G CA 0.478 45.434 45.100 -0.241 0.000 0.655 131 G HN 0.761 nan 8.290 nan 0.000 0.533 132 H N -1.235 117.891 119.070 0.092 0.000 3.007 132 H HA 0.291 4.844 4.556 -0.005 0.000 0.251 132 H C 2.219 177.600 175.328 0.089 0.000 1.188 132 H CA 0.008 56.103 56.048 0.078 0.000 1.017 132 H CB 0.116 29.922 29.762 0.074 0.000 1.805 132 H HN 0.406 nan 8.280 nan 0.000 0.659 133 I N 0.932 121.606 120.570 0.173 0.000 2.127 133 I HA -0.253 3.915 4.170 -0.005 0.000 0.241 133 I C 2.712 178.886 176.117 0.095 0.000 1.075 133 I CA 1.413 62.807 61.300 0.157 0.000 1.334 133 I CB -0.164 37.921 38.000 0.141 0.000 1.040 133 I HN 0.177 nan 8.210 nan 0.000 0.405 134 A N 0.910 123.757 122.820 0.045 0.000 1.927 134 A HA -0.314 4.003 4.320 -0.005 0.000 0.220 134 A C 2.495 180.100 177.584 0.035 0.000 1.185 134 A CA 2.740 54.778 52.037 0.001 0.000 0.639 134 A CB -1.017 17.973 19.000 -0.016 0.000 0.820 134 A HN 0.577 nan 8.150 nan 0.000 0.451 135 S N -0.676 115.073 115.700 0.082 0.000 2.402 135 S HA -0.099 4.368 4.470 -0.005 0.000 0.229 135 S C 1.751 176.410 174.600 0.099 0.000 1.021 135 S CA 1.425 59.678 58.200 0.088 0.000 0.974 135 S CB -0.801 62.467 63.200 0.113 0.000 0.800 135 S HN 0.285 nan 8.310 nan 0.000 0.484 136 V N 2.272 122.259 119.914 0.122 0.000 2.358 136 V HA -0.089 4.029 4.120 -0.005 0.000 0.246 136 V C 2.580 178.764 176.094 0.151 0.000 1.047 136 V CA 1.746 64.130 62.300 0.140 0.000 1.035 136 V CB -0.874 31.046 31.823 0.162 0.000 0.658 136 V HN 0.490 nan 8.190 nan 0.000 0.452 137 L N 0.382 121.677 121.223 0.120 0.000 2.079 137 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 137 L C 2.345 179.318 176.870 0.172 0.000 1.081 137 L CA 1.479 56.399 54.840 0.135 0.000 0.752 137 L CB -0.939 41.133 42.059 0.022 0.000 0.896 137 L HN 0.379 nan 8.230 nan 0.000 0.433 138 N N 0.685 119.447 118.700 0.104 0.000 2.417 138 N HA -0.170 4.568 4.740 -0.005 0.000 0.187 138 N C 1.687 177.282 175.510 0.140 0.000 1.027 138 N CA 1.354 54.465 53.050 0.101 0.000 0.891 138 N CB -0.329 38.194 38.487 0.060 0.000 0.956 138 N HN 0.356 nan 8.380 nan 0.000 0.442 139 A N -0.521 122.405 122.820 0.175 0.000 2.167 139 A HA -0.069 4.248 4.320 -0.005 0.000 0.214 139 A C 0.623 178.358 177.584 0.251 0.000 1.151 139 A CA -0.210 51.936 52.037 0.181 0.000 0.735 139 A CB -0.418 18.691 19.000 0.182 0.000 0.802 139 A HN 0.433 nan 8.150 nan 0.000 0.467 140 W N 1.951 123.309 121.300 0.096 0.000 2.311 140 W HA 0.243 4.901 4.660 -0.003 0.000 0.310 140 W C -1.922 174.652 176.519 0.093 0.000 1.274 140 W CA -1.866 55.540 57.345 0.103 0.000 1.215 140 W CB 1.196 30.734 29.460 0.130 0.000 1.227 140 W HN 0.157 nan 8.180 nan 0.000 0.523 141 P HA -0.074 nan 4.420 nan 0.000 0.234 141 P C -0.307 176.869 177.300 -0.206 0.000 1.167 141 P CA 1.199 64.119 63.100 -0.299 0.000 0.763 141 P CB 0.449 31.926 31.700 -0.372 0.000 0.835 142 E N 0.518 120.596 120.200 -0.202 0.000 2.191 142 E HA 0.148 4.496 4.350 -0.005 0.000 0.274 142 E C 0.582 177.317 176.600 0.224 0.000 0.948 142 E CA -0.370 56.043 56.400 0.022 0.000 0.802 142 E CB 1.007 30.739 29.700 0.053 0.000 1.137 142 E HN -0.017 nan 8.360 nan 0.000 0.397 143 D N 1.361 121.864 120.400 0.173 0.000 2.449 143 D HA -0.013 4.625 4.640 -0.005 0.000 0.210 143 D C 0.265 176.709 176.300 0.240 0.000 1.094 143 D CA 0.065 54.204 54.000 0.232 0.000 0.846 143 D CB 0.193 41.075 40.800 0.136 0.000 1.003 143 D HN 0.153 nan 8.370 nan 0.000 0.504 144 V N -0.106 119.898 119.914 0.150 0.000 2.311 144 V HA 0.509 4.626 4.120 -0.005 0.000 0.275 144 V C -0.766 175.343 176.094 0.026 0.000 1.022 144 V CA -0.814 61.555 62.300 0.114 0.000 0.830 144 V CB 1.097 32.965 31.823 0.074 0.000 1.012 144 V HN -0.090 nan 8.190 nan 0.000 0.452 145 I N 5.600 126.117 120.570 -0.088 0.000 2.382 145 I HA 0.494 4.662 4.170 -0.005 0.000 0.286 145 I C 0.806 176.804 176.117 -0.199 0.000 1.002 145 I CA -0.205 60.914 61.300 -0.303 0.000 1.135 145 I CB 1.840 39.285 38.000 -0.924 0.000 1.288 145 I HN 0.744 nan 8.210 nan 0.000 0.448 146 K N 3.917 124.256 120.400 -0.102 0.000 2.284 146 K HA 0.337 4.654 4.320 -0.005 0.000 0.198 146 K C 0.490 177.079 176.600 -0.017 0.000 1.048 146 K CA 0.448 56.717 56.287 -0.030 0.000 0.987 146 K CB 0.765 33.268 32.500 0.005 0.000 0.800 146 K HN 0.663 nan 8.250 nan 0.000 0.486 147 A N 1.296 124.090 122.820 -0.043 0.000 2.455 147 A HA 0.651 4.968 4.320 -0.005 0.000 0.300 147 A C -1.220 176.285 177.584 -0.132 0.000 1.040 147 A CA -0.660 51.383 52.037 0.010 0.000 0.697 147 A CB 1.193 20.329 19.000 0.228 0.000 1.265 147 A HN 0.081 nan 8.150 nan 0.000 0.407 148 I N 1.820 122.305 120.570 -0.142 0.000 2.498 148 I HA 0.455 4.622 4.170 -0.005 0.000 0.290 148 I C -0.941 175.035 176.117 -0.236 0.000 1.032 148 I CA -0.951 60.212 61.300 -0.229 0.000 1.073 148 I CB 2.325 40.202 38.000 -0.206 0.000 1.251 148 I HN 0.344 nan 8.210 nan 0.000 0.426 149 V N 7.012 126.742 119.914 -0.308 0.000 2.357 149 V HA 0.445 4.562 4.120 -0.005 0.000 0.284 149 V C -0.052 175.857 176.094 -0.307 0.000 1.018 149 V CA -0.584 61.524 62.300 -0.319 0.000 0.841 149 V CB 1.733 33.325 31.823 -0.385 0.000 0.991 149 V HN 0.386 nan 8.190 nan 0.000 0.437 150 V N 3.744 123.469 119.914 -0.316 0.000 2.881 150 V HA 0.840 4.958 4.120 -0.005 0.000 0.316 150 V C 0.083 176.064 176.094 -0.189 0.000 1.070 150 V CA -0.298 61.808 62.300 -0.324 0.000 0.976 150 V CB 2.247 33.784 31.823 -0.477 0.000 1.038 150 V HN 0.931 nan 8.190 nan 0.000 0.446 151 T N 0.114 114.491 114.554 -0.294 0.000 2.886 151 T HA 0.327 4.674 4.350 -0.005 0.000 0.330 151 T C -0.649 173.655 174.700 -0.660 0.000 1.488 151 T CA -0.093 61.712 62.100 -0.490 0.000 1.054 151 T CB 1.754 70.407 68.868 -0.359 0.000 1.348 151 T HN 0.895 nan 8.240 nan 0.000 0.489 152 D N 0.678 120.456 120.400 -1.035 0.000 2.369 152 D HA 0.283 4.920 4.640 -0.005 0.000 0.211 152 D C 1.459 177.545 176.300 -0.356 0.000 1.077 152 D CA 0.829 54.510 54.000 -0.531 0.000 0.842 152 D CB -0.165 40.438 40.800 -0.329 0.000 0.947 152 D HN 1.226 nan 8.370 nan 0.000 0.509 153 G N 0.886 109.448 108.800 -0.397 0.000 2.136 153 G HA2 -0.373 3.585 3.960 -0.005 0.000 0.242 153 G HA3 -0.373 3.585 3.960 -0.005 0.000 0.242 153 G C 0.682 175.480 174.900 -0.171 0.000 0.989 153 G CA 0.434 45.393 45.100 -0.235 0.000 0.682 153 G HN 0.470 nan 8.290 nan 0.000 0.522 154 E N -0.513 119.573 120.200 -0.190 0.000 2.230 154 E HA 0.084 4.431 4.350 -0.005 0.000 0.192 154 E C 1.508 178.060 176.600 -0.080 0.000 0.987 154 E CA 0.207 56.541 56.400 -0.110 0.000 0.841 154 E CB 0.092 29.741 29.700 -0.086 0.000 0.783 154 E HN 0.328 nan 8.360 nan 0.000 0.481 155 R N 1.381 121.830 120.500 -0.084 0.000 2.718 155 R HA 0.190 4.528 4.340 -0.005 0.000 0.266 155 R C -1.198 175.067 176.300 -0.059 0.000 1.776 155 R CA -0.407 55.662 56.100 -0.051 0.000 1.567 155 R CB 0.282 30.573 30.300 -0.015 0.000 1.336 155 R HN 0.069 nan 8.270 nan 0.000 0.619 156 I N 4.585 125.112 120.570 -0.071 0.000 2.379 156 I HA -0.011 4.156 4.170 -0.005 0.000 0.290 156 I C 1.806 177.887 176.117 -0.061 0.000 1.063 156 I CA 0.462 61.717 61.300 -0.075 0.000 1.351 156 I CB 0.570 38.519 38.000 -0.085 0.000 1.410 156 I HN 0.387 nan 8.210 nan 0.000 0.505 157 L N 5.688 126.878 121.223 -0.056 0.000 5.704 157 L HA -0.289 4.048 4.340 -0.005 0.000 0.053 157 L C 1.471 178.318 176.870 -0.038 0.000 2.571 157 L CA 1.895 56.703 54.840 -0.053 0.000 1.641 157 L CB -2.013 39.998 42.059 -0.079 0.000 2.792 157 L HN 0.941 nan 8.230 nan 0.000 0.961 158 G N -1.312 107.463 108.800 -0.041 0.000 4.044 158 G HA2 0.536 4.493 3.960 -0.005 0.000 0.297 158 G HA3 0.536 4.493 3.960 -0.005 0.000 0.297 158 G C 0.424 175.303 174.900 -0.036 0.000 1.101 158 G CA 0.272 45.354 45.100 -0.030 0.000 0.884 158 G HN 0.590 nan 8.290 nan 0.000 0.538 159 L N -0.195 121.001 121.223 -0.044 0.000 2.766 159 L HA 0.387 4.724 4.340 -0.005 0.000 0.242 159 L C 1.617 178.458 176.870 -0.047 0.000 1.136 159 L CA 0.292 55.103 54.840 -0.049 0.000 0.933 159 L CB 0.192 42.215 42.059 -0.059 0.000 1.241 159 L HN 0.377 nan 8.230 nan 0.000 0.522 160 G N 0.978 109.752 108.800 -0.043 0.000 2.525 160 G HA2 -0.305 3.653 3.960 -0.005 0.000 0.248 160 G HA3 -0.305 3.653 3.960 -0.005 0.000 0.248 160 G C -0.577 174.290 174.900 -0.055 0.000 1.238 160 G CA -0.037 45.037 45.100 -0.044 0.000 0.926 160 G HN 0.240 nan 8.290 nan 0.000 0.574 161 D N 1.215 121.580 120.400 -0.058 0.000 2.380 161 D HA 0.480 5.118 4.640 -0.005 0.000 0.230 161 D C 1.221 177.480 176.300 -0.069 0.000 1.154 161 D CA -0.265 53.696 54.000 -0.066 0.000 0.859 161 D CB 0.309 41.070 40.800 -0.064 0.000 1.045 161 D HN 0.406 nan 8.370 nan 0.000 0.495 162 L N 3.393 124.578 121.223 -0.064 0.000 2.910 162 L HA 0.307 4.644 4.340 -0.005 0.000 0.252 162 L C 1.632 178.504 176.870 0.004 0.000 1.195 162 L CA -0.275 54.539 54.840 -0.042 0.000 1.003 162 L CB -0.054 41.982 42.059 -0.039 0.000 1.328 162 L HN 0.609 nan 8.230 nan 0.000 0.540 163 G N 0.394 109.191 108.800 -0.005 0.000 2.602 163 G HA2 -0.442 3.515 3.960 -0.005 0.000 0.306 163 G HA3 -0.442 3.515 3.960 -0.005 0.000 0.306 163 G C 1.069 176.012 174.900 0.073 0.000 1.301 163 G CA 0.275 45.420 45.100 0.075 0.000 0.974 163 G HN 0.279 nan 8.290 nan 0.000 0.547 164 C N 0.513 119.909 119.300 0.159 0.000 2.401 164 C HA -0.079 4.378 4.460 -0.005 0.000 0.286 164 C C 2.747 177.720 174.990 -0.028 0.000 1.332 164 C CA 1.703 60.748 59.018 0.045 0.000 1.795 164 C CB -1.910 25.812 27.740 -0.030 0.000 1.922 164 C HN 0.641 nan 8.230 nan 0.000 0.520 165 N N 0.789 119.513 118.700 0.040 0.000 2.513 165 N HA -0.044 4.694 4.740 -0.005 0.000 0.187 165 N C 1.655 176.944 175.510 -0.368 0.000 1.056 165 N CA 1.272 54.257 53.050 -0.109 0.000 0.907 165 N CB -0.665 37.894 38.487 0.120 0.000 0.954 165 N HN 0.712 nan 8.380 nan 0.000 0.445 166 G N -0.068 108.580 108.800 -0.253 0.000 2.776 166 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.209 166 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.209 166 G C 1.369 176.065 174.900 -0.339 0.000 1.145 166 G CA 0.059 45.003 45.100 -0.260 0.000 0.791 166 G HN 0.216 nan 8.290 nan 0.000 0.530 167 M N 1.618 120.914 119.600 -0.508 0.000 2.460 167 M HA 0.164 4.641 4.480 -0.005 0.000 0.263 167 M C 2.297 178.430 176.300 -0.277 0.000 1.071 167 M CA 1.050 56.091 55.300 -0.431 0.000 1.096 167 M CB -0.539 31.814 32.600 -0.412 0.000 1.408 167 M HN 0.063 nan 8.290 nan 0.000 0.463 168 G N 0.609 109.212 108.800 -0.329 0.000 2.450 168 G HA2 -0.178 3.780 3.960 -0.005 0.000 0.220 168 G HA3 -0.178 3.780 3.960 -0.005 0.000 0.220 168 G C 1.424 176.378 174.900 0.089 0.000 1.130 168 G CA 1.028 46.194 45.100 0.110 0.000 0.760 168 G HN 0.471 nan 8.290 nan 0.000 0.557 169 I N 1.500 122.052 120.570 -0.029 0.000 2.235 169 I HA 0.004 4.172 4.170 -0.005 0.000 0.241 169 I C -0.094 176.005 176.117 -0.031 0.000 1.085 169 I CA 0.658 61.952 61.300 -0.009 0.000 1.378 169 I CB -1.608 36.355 38.000 -0.061 0.000 1.076 169 I HN 0.065 nan 8.210 nan 0.000 0.415 170 P HA -0.100 nan 4.420 nan 0.000 0.215 170 P C 2.220 179.453 177.300 -0.112 0.000 1.157 170 P CA 1.192 64.191 63.100 -0.169 0.000 0.868 170 P CB 0.040 31.599 31.700 -0.235 0.000 0.788 171 V N 0.026 119.916 119.914 -0.040 0.000 2.332 171 V HA -0.206 3.912 4.120 -0.005 0.000 0.248 171 V C 2.601 178.761 176.094 0.109 0.000 1.055 171 V CA 2.553 64.876 62.300 0.039 0.000 1.038 171 V CB -1.946 29.945 31.823 0.114 0.000 0.651 171 V HN 0.192 nan 8.190 nan 0.000 0.450 172 G N -0.668 108.234 108.800 0.169 0.000 2.422 172 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.218 172 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.218 172 G C 1.646 176.694 174.900 0.245 0.000 1.146 172 G CA 1.028 46.294 45.100 0.277 0.000 0.769 172 G HN 0.415 nan 8.290 nan 0.000 0.547 173 K N -0.009 120.464 120.400 0.121 0.000 2.103 173 K HA 0.206 4.523 4.320 -0.005 0.000 0.204 173 K C 2.472 179.102 176.600 0.050 0.000 1.052 173 K CA 0.528 56.830 56.287 0.025 0.000 0.945 173 K CB -0.353 32.009 32.500 -0.229 0.000 0.722 173 K HN 0.334 nan 8.250 nan 0.000 0.443 174 L N -0.420 120.756 121.223 -0.079 0.000 2.156 174 L HA -0.042 4.295 4.340 -0.005 0.000 0.208 174 L C 2.287 179.253 176.870 0.160 0.000 1.095 174 L CA 0.923 55.687 54.840 -0.127 0.000 0.770 174 L CB -0.585 41.358 42.059 -0.195 0.000 0.914 174 L HN 0.143 nan 8.230 nan 0.000 0.439 175 A N 0.735 123.714 122.820 0.265 0.000 1.903 175 A HA -0.228 4.090 4.320 -0.005 0.000 0.219 175 A C 2.240 180.038 177.584 0.356 0.000 1.191 175 A CA 1.836 54.154 52.037 0.468 0.000 0.638 175 A CB -0.798 18.476 19.000 0.456 0.000 0.823 175 A HN 0.396 nan 8.150 nan 0.000 0.451 176 L N -2.576 118.805 121.223 0.265 0.000 2.156 176 L HA -0.128 4.210 4.340 -0.005 0.000 0.208 176 L C 2.511 179.529 176.870 0.245 0.000 1.095 176 L CA 0.787 55.734 54.840 0.179 0.000 0.770 176 L CB -0.599 41.496 42.059 0.059 0.000 0.914 176 L HN 0.385 nan 8.230 nan 0.000 0.439 177 Y N 0.818 121.218 120.300 0.168 0.000 2.102 177 Y HA -0.305 4.242 4.550 -0.005 0.000 0.280 177 Y C 2.849 178.722 175.900 -0.046 0.000 1.178 177 Y CA 1.875 60.033 58.100 0.097 0.000 1.146 177 Y CB -0.976 37.532 38.460 0.079 0.000 0.968 177 Y HN 0.130 nan 8.280 nan 0.000 0.504 178 T N -0.837 113.748 114.554 0.052 0.000 2.852 178 T HA 0.004 4.351 4.350 -0.005 0.000 0.256 178 T C 2.129 176.701 174.700 -0.213 0.000 1.038 178 T CA 1.128 63.069 62.100 -0.266 0.000 1.141 178 T CB -0.500 67.892 68.868 -0.794 0.000 0.869 178 T HN 0.344 nan 8.240 nan 0.000 0.439 179 A N -0.060 122.711 122.820 -0.082 0.000 2.014 179 A HA -0.005 4.312 4.320 -0.005 0.000 0.218 179 A C 2.409 179.971 177.584 -0.037 0.000 1.163 179 A CA 0.998 53.038 52.037 0.006 0.000 0.652 179 A CB -0.813 18.259 19.000 0.120 0.000 0.808 179 A HN 0.613 nan 8.150 nan 0.000 0.449 180 C N -2.421 116.842 119.300 -0.062 0.000 2.609 180 C HA 0.350 4.807 4.460 -0.005 0.000 0.305 180 C C 2.544 177.459 174.990 -0.126 0.000 1.319 180 C CA 0.356 59.301 59.018 -0.122 0.000 1.793 180 C CB -0.389 27.224 27.740 -0.210 0.000 2.260 180 C HN 0.650 nan 8.230 nan 0.000 0.535 181 G N -0.933 107.801 108.800 -0.110 0.000 2.944 181 G HA2 0.411 4.369 3.960 -0.005 0.000 0.220 181 G HA3 0.411 4.369 3.960 -0.005 0.000 0.220 181 G C 1.183 176.029 174.900 -0.090 0.000 1.100 181 G CA 0.855 45.881 45.100 -0.124 0.000 0.780 181 G HN 0.818 nan 8.290 nan 0.000 0.539 182 G N 0.428 109.188 108.800 -0.067 0.000 2.143 182 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.248 182 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.248 182 G C 0.507 175.388 174.900 -0.031 0.000 0.991 182 G CA 0.297 45.383 45.100 -0.023 0.000 0.689 182 G HN 0.247 nan 8.290 nan 0.000 0.522 183 M N 0.623 120.179 119.600 -0.074 0.000 2.245 183 M HA 0.163 4.641 4.480 -0.005 0.000 0.344 183 M C 0.815 177.004 176.300 -0.184 0.000 1.170 183 M CA -0.677 54.585 55.300 -0.063 0.000 1.135 183 M CB 0.264 32.894 32.600 0.050 0.000 1.574 183 M HN 0.247 nan 8.290 nan 0.000 0.452 184 N N 5.798 124.410 118.700 -0.147 0.000 2.452 184 N HA 0.050 4.787 4.740 -0.005 0.000 0.266 184 N C -1.701 173.635 175.510 -0.291 0.000 1.209 184 N CA -1.219 51.675 53.050 -0.261 0.000 0.929 184 N CB 0.928 39.369 38.487 -0.077 0.000 1.063 184 N HN 0.344 nan 8.380 nan 0.000 0.472 185 P HA -0.151 nan 4.420 nan 0.000 0.221 185 P C 0.519 177.774 177.300 -0.075 0.000 1.145 185 P CA 1.301 64.274 63.100 -0.213 0.000 0.795 185 P CB 0.398 32.020 31.700 -0.132 0.000 0.775 186 Q N -0.508 119.213 119.800 -0.132 0.000 2.444 186 Q HA -0.011 4.327 4.340 -0.005 0.000 0.206 186 Q C 1.227 177.204 176.000 -0.038 0.000 0.948 186 Q CA 0.527 56.254 55.803 -0.126 0.000 0.946 186 Q CB 0.012 28.582 28.738 -0.280 0.000 1.027 186 Q HN 0.444 nan 8.270 nan 0.000 0.513 187 E N -0.835 119.338 120.200 -0.045 0.000 2.501 187 E HA 0.090 4.438 4.350 -0.005 0.000 0.201 187 E C -0.580 175.987 176.600 -0.055 0.000 1.016 187 E CA -0.294 56.084 56.400 -0.036 0.000 0.920 187 E CB 0.746 30.428 29.700 -0.031 0.000 1.023 187 E HN 0.161 nan 8.360 nan 0.000 0.474 188 C N 0.962 120.235 119.300 -0.045 0.000 2.507 188 C HA 0.620 5.077 4.460 -0.005 0.000 0.319 188 C C -0.647 174.260 174.990 -0.139 0.000 1.208 188 C CA -1.109 57.844 59.018 -0.109 0.000 1.619 188 C CB 0.797 28.464 27.740 -0.121 0.000 2.230 188 C HN 0.254 nan 8.230 nan 0.000 0.492 189 L N 5.553 126.598 121.223 -0.297 0.000 2.404 189 L HA 0.680 5.017 4.340 -0.005 0.000 0.272 189 L C -2.671 173.926 176.870 -0.455 0.000 0.980 189 L CA -1.757 52.785 54.840 -0.496 0.000 0.836 189 L CB 1.725 43.381 42.059 -0.670 0.000 1.238 189 L HN 0.434 nan 8.230 nan 0.000 0.408 190 P HA 0.446 nan 4.420 nan 0.000 0.288 190 P C -1.471 175.568 177.300 -0.436 0.000 1.267 190 P CA -0.417 62.459 63.100 -0.374 0.000 0.815 190 P CB 1.952 33.491 31.700 -0.268 0.000 0.989 191 V N 3.975 123.654 119.914 -0.393 0.000 2.569 191 V HA 0.327 4.444 4.120 -0.005 0.000 0.301 191 V C -0.007 175.836 176.094 -0.418 0.000 1.044 191 V CA -0.685 61.375 62.300 -0.400 0.000 0.874 191 V CB 1.552 33.197 31.823 -0.297 0.000 1.002 191 V HN 0.346 nan 8.190 nan 0.000 0.424 192 I N 3.659 123.952 120.570 -0.462 0.000 2.392 192 I HA 0.567 4.734 4.170 -0.005 0.000 0.295 192 I C -0.294 175.666 176.117 -0.261 0.000 0.985 192 I CA -0.633 60.448 61.300 -0.364 0.000 1.221 192 I CB 0.966 38.784 38.000 -0.304 0.000 1.366 192 I HN 0.346 nan 8.210 nan 0.000 0.467 193 L N 4.680 125.756 121.223 -0.244 0.000 2.255 193 L HA 0.408 4.745 4.340 -0.005 0.000 0.289 193 L C -0.371 176.507 176.870 0.014 0.000 1.046 193 L CA -0.288 54.503 54.840 -0.082 0.000 0.816 193 L CB 0.717 42.666 42.059 -0.183 0.000 1.197 193 L HN 0.611 nan 8.230 nan 0.000 0.427 194 D N 3.186 123.623 120.400 0.061 0.000 2.317 194 D HA 0.219 4.856 4.640 -0.005 0.000 0.234 194 D C 0.459 176.755 176.300 -0.007 0.000 1.112 194 D CA -0.238 53.781 54.000 0.031 0.000 0.840 194 D CB 2.043 42.866 40.800 0.038 0.000 1.078 194 D HN 0.326 nan 8.370 nan 0.000 0.486 195 V N 1.528 121.454 119.914 0.021 0.000 3.214 195 V HA 0.635 4.752 4.120 -0.005 0.000 0.330 195 V C 0.742 176.822 176.094 -0.024 0.000 1.403 195 V CA 0.466 62.749 62.300 -0.029 0.000 1.143 195 V CB -0.263 31.645 31.823 0.142 0.000 1.098 195 V HN 0.708 nan 8.190 nan 0.000 0.463 196 G N -0.181 108.621 108.800 0.003 0.000 2.525 196 G HA2 0.242 4.199 3.960 -0.005 0.000 0.685 196 G HA3 0.242 4.199 3.960 -0.005 0.000 0.685 196 G C -0.482 174.439 174.900 0.035 0.000 1.290 196 G CA -0.059 45.059 45.100 0.031 0.000 0.915 196 G HN 1.195 nan 8.290 nan 0.000 0.548 197 T N -1.399 113.163 114.554 0.012 0.000 2.916 197 T HA 0.606 4.953 4.350 -0.005 0.000 0.305 197 T C 0.429 175.093 174.700 -0.060 0.000 1.119 197 T CA 0.061 62.142 62.100 -0.033 0.000 1.008 197 T CB 1.964 70.787 68.868 -0.076 0.000 1.129 197 T HN 0.520 nan 8.240 nan 0.000 0.480 198 E N 1.721 121.881 120.200 -0.066 0.000 2.478 198 E HA 0.171 4.518 4.350 -0.005 0.000 0.194 198 E C 0.539 177.088 176.600 -0.086 0.000 1.045 198 E CA 0.083 56.444 56.400 -0.066 0.000 0.868 198 E CB 0.055 29.722 29.700 -0.055 0.000 0.885 198 E HN 0.461 nan 8.360 nan 0.000 0.505 199 N N 1.127 119.756 118.700 -0.119 0.000 2.400 199 N HA -0.048 4.689 4.740 -0.005 0.000 0.267 199 N C 0.864 176.282 175.510 -0.152 0.000 1.208 199 N CA 0.796 53.764 53.050 -0.137 0.000 0.951 199 N CB 0.706 39.092 38.487 -0.169 0.000 1.227 199 N HN 0.255 nan 8.380 nan 0.000 0.488 200 E N 3.395 123.532 120.200 -0.105 0.000 2.209 200 E HA -0.201 4.146 4.350 -0.005 0.000 0.196 200 E C 1.361 177.902 176.600 -0.097 0.000 0.993 200 E CA 1.404 57.751 56.400 -0.089 0.000 0.819 200 E CB -0.496 29.167 29.700 -0.060 0.000 0.745 200 E HN 0.823 nan 8.360 nan 0.000 0.477 201 E N -0.076 120.062 120.200 -0.103 0.000 2.028 201 E HA -0.060 4.287 4.350 -0.005 0.000 0.191 201 E C 2.414 178.933 176.600 -0.136 0.000 0.988 201 E CA 1.077 57.421 56.400 -0.094 0.000 0.799 201 E CB -0.226 29.428 29.700 -0.076 0.000 0.755 201 E HN 0.520 nan 8.360 nan 0.000 0.447 202 L N 0.896 121.976 121.223 -0.239 0.000 2.012 202 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 202 L C 2.600 179.223 176.870 -0.412 0.000 1.073 202 L CA 0.983 55.550 54.840 -0.456 0.000 0.748 202 L CB -0.557 40.971 42.059 -0.886 0.000 0.891 202 L HN 0.159 nan 8.230 nan 0.000 0.431 203 L N -0.344 120.691 121.223 -0.314 0.000 2.189 203 L HA -0.247 4.090 4.340 -0.005 0.000 0.214 203 L C 2.491 179.321 176.870 -0.067 0.000 1.097 203 L CA 1.232 55.979 54.840 -0.155 0.000 0.764 203 L CB -0.512 41.481 42.059 -0.110 0.000 0.900 203 L HN 0.111 nan 8.230 nan 0.000 0.436 204 K N -2.065 118.295 120.400 -0.067 0.000 2.367 204 K HA 0.059 4.376 4.320 -0.005 0.000 0.194 204 K C 0.175 176.773 176.600 -0.004 0.000 1.027 204 K CA -0.046 56.224 56.287 -0.027 0.000 1.075 204 K CB -0.304 32.178 32.500 -0.029 0.000 0.845 204 K HN 0.220 nan 8.250 nan 0.000 0.529 205 D N 1.455 121.856 120.400 0.001 0.000 2.339 205 D HA 0.161 4.798 4.640 -0.005 0.000 0.241 205 D C -1.765 174.580 176.300 0.076 0.000 1.183 205 D CA -2.536 51.487 54.000 0.038 0.000 0.859 205 D CB 1.680 42.509 40.800 0.049 0.000 1.067 205 D HN -0.038 nan 8.370 nan 0.000 0.484 206 P HA -0.130 nan 4.420 nan 0.000 0.217 206 P C 1.531 178.868 177.300 0.061 0.000 1.148 206 P CA 0.866 63.996 63.100 0.051 0.000 0.828 206 P CB 0.223 31.942 31.700 0.032 0.000 0.783 207 L N -3.172 118.094 121.223 0.071 0.000 2.465 207 L HA -0.026 4.311 4.340 -0.005 0.000 0.224 207 L C 1.343 178.265 176.870 0.088 0.000 1.145 207 L CA -0.170 54.711 54.840 0.068 0.000 0.834 207 L CB -1.030 41.074 42.059 0.074 0.000 0.944 207 L HN -0.026 nan 8.230 nan 0.000 0.451 208 Y N 2.301 122.595 120.300 -0.009 0.000 2.811 208 Y HA -0.110 4.437 4.550 -0.004 0.000 0.334 208 Y C 1.349 177.218 175.900 -0.051 0.000 1.247 208 Y CA -0.106 57.985 58.100 -0.016 0.000 1.526 208 Y CB 0.470 38.922 38.460 -0.012 0.000 1.284 208 Y HN 0.098 nan 8.280 nan 0.000 0.586 209 I N 2.379 122.536 120.570 -0.688 0.000 3.860 209 I HA 0.425 4.592 4.170 -0.005 0.000 0.319 209 I C 0.918 176.564 176.117 -0.785 0.000 1.279 209 I CA 0.186 61.103 61.300 -0.639 0.000 1.220 209 I CB -0.242 37.404 38.000 -0.589 0.000 1.027 209 I HN 0.611 nan 8.210 nan 0.000 0.428 210 G N 1.678 109.597 108.800 -1.469 0.000 2.531 210 G HA2 0.564 4.522 3.960 -0.005 0.000 0.313 210 G HA3 0.564 4.522 3.960 -0.005 0.000 0.313 210 G C -0.450 174.268 174.900 -0.302 0.000 1.238 210 G CA -0.916 43.698 45.100 -0.810 0.000 0.994 210 G HN 0.155 nan 8.290 nan 0.000 0.493 211 L N 0.221 121.441 121.223 -0.005 0.000 2.513 211 L HA 0.149 4.487 4.340 -0.005 0.000 0.272 211 L C 1.322 178.327 176.870 0.225 0.000 1.187 211 L CA -0.040 54.857 54.840 0.095 0.000 0.895 211 L CB 0.562 42.663 42.059 0.070 0.000 1.147 211 L HN 0.475 nan 8.230 nan 0.000 0.483 212 R N 5.015 125.620 120.500 0.175 0.000 3.701 212 R HA 0.133 4.471 4.340 -0.005 0.000 0.210 212 R C -0.539 175.817 176.300 0.093 0.000 1.598 212 R CA -0.093 56.102 56.100 0.159 0.000 1.427 212 R CB 0.029 30.405 30.300 0.127 0.000 1.339 212 R HN 0.751 nan 8.270 nan 0.000 0.720 213 Q N 1.277 121.127 119.800 0.082 0.000 2.578 213 Q HA 0.326 4.664 4.340 -0.005 0.000 0.284 213 Q C -1.269 174.748 176.000 0.028 0.000 0.960 213 Q CA -1.140 54.694 55.803 0.052 0.000 0.809 213 Q CB 1.182 29.964 28.738 0.074 0.000 1.462 213 Q HN 0.188 nan 8.270 nan 0.000 0.392 214 R N 0.558 121.065 120.500 0.011 0.000 2.652 214 R HA 0.381 4.718 4.340 -0.005 0.000 0.271 214 R C -0.221 176.077 176.300 -0.003 0.000 1.129 214 R CA -0.555 55.541 56.100 -0.005 0.000 1.200 214 R CB 0.606 30.899 30.300 -0.012 0.000 1.146 214 R HN 0.503 nan 8.270 nan 0.000 0.581 215 R N 0.733 121.225 120.500 -0.013 0.000 2.347 215 R HA 0.116 4.453 4.340 -0.005 0.000 0.304 215 R C -0.301 175.997 176.300 -0.003 0.000 1.072 215 R CA -0.359 55.737 56.100 -0.007 0.000 0.980 215 R CB 0.598 30.880 30.300 -0.030 0.000 0.986 215 R HN 0.264 nan 8.270 nan 0.000 0.448 216 V N 5.316 125.246 119.914 0.028 0.000 2.694 216 V HA -0.025 4.092 4.120 -0.005 0.000 0.306 216 V C 0.904 177.025 176.094 0.045 0.000 1.054 216 V CA 0.624 62.955 62.300 0.052 0.000 1.161 216 V CB 0.060 31.930 31.823 0.078 0.000 0.916 216 V HN 0.769 nan 8.190 nan 0.000 0.490 217 R N 2.947 123.460 120.500 0.021 0.000 2.888 217 R HA 0.786 5.123 4.340 -0.005 0.000 0.264 217 R C 0.576 176.904 176.300 0.048 0.000 1.045 217 R CA -0.226 55.852 56.100 -0.037 0.000 0.962 217 R CB 1.165 31.417 30.300 -0.079 0.000 1.210 217 R HN 0.957 nan 8.270 nan 0.000 0.479 218 G N 0.597 109.418 108.800 0.035 0.000 2.536 218 G HA2 -0.429 3.528 3.960 -0.005 0.000 0.280 218 G HA3 -0.429 3.528 3.960 -0.005 0.000 0.280 218 G C 0.818 175.801 174.900 0.138 0.000 1.152 218 G CA 0.715 45.857 45.100 0.070 0.000 0.970 218 G HN 0.615 nan 8.290 nan 0.000 0.549 219 S N 0.078 115.843 115.700 0.108 0.000 2.355 219 S HA -0.044 4.423 4.470 -0.005 0.000 0.222 219 S C 2.127 176.811 174.600 0.139 0.000 1.031 219 S CA 2.004 60.271 58.200 0.111 0.000 0.993 219 S CB -0.451 62.794 63.200 0.076 0.000 0.859 219 S HN 0.649 nan 8.310 nan 0.000 0.453 220 E N -0.553 119.724 120.200 0.129 0.000 2.097 220 E HA -0.212 4.135 4.350 -0.005 0.000 0.196 220 E C 1.872 178.591 176.600 0.198 0.000 1.000 220 E CA 1.745 58.222 56.400 0.128 0.000 0.804 220 E CB -0.368 29.383 29.700 0.085 0.000 0.740 220 E HN 0.797 nan 8.360 nan 0.000 0.454 221 Y N 1.995 122.362 120.300 0.112 0.000 2.163 221 Y HA -0.223 4.324 4.550 -0.004 0.000 0.288 221 Y C 1.766 177.800 175.900 0.223 0.000 1.136 221 Y CA 1.817 60.029 58.100 0.186 0.000 1.147 221 Y CB -0.000 38.541 38.460 0.136 0.000 0.987 221 Y HN -0.062 nan 8.280 nan 0.000 0.509 222 D N 0.314 120.917 120.400 0.338 0.000 2.123 222 D HA -0.184 4.453 4.640 -0.005 0.000 0.196 222 D C 1.663 178.048 176.300 0.143 0.000 0.992 222 D CA 1.774 55.906 54.000 0.218 0.000 0.833 222 D CB -0.393 40.523 40.800 0.193 0.000 0.954 222 D HN 0.477 nan 8.370 nan 0.000 0.455 223 D N -0.400 120.092 120.400 0.153 0.000 2.183 223 D HA -0.114 4.523 4.640 -0.005 0.000 0.203 223 D C 1.825 178.222 176.300 0.162 0.000 0.969 223 D CA 0.174 54.257 54.000 0.139 0.000 0.842 223 D CB -0.457 40.416 40.800 0.122 0.000 0.957 223 D HN 0.147 nan 8.370 nan 0.000 0.484 224 F N 1.583 121.529 119.950 -0.007 0.000 2.091 224 F HA -0.208 4.316 4.527 -0.005 0.000 0.299 224 F C 1.948 177.732 175.800 -0.027 0.000 1.103 224 F CA 1.077 59.053 58.000 -0.040 0.000 1.228 224 F CB -0.505 38.432 39.000 -0.106 0.000 0.984 224 F HN -0.134 nan 8.300 nan 0.000 0.477 225 L N 0.397 121.493 121.223 -0.212 0.000 2.093 225 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 225 L C 2.172 179.038 176.870 -0.007 0.000 1.085 225 L CA 1.669 56.383 54.840 -0.211 0.000 0.755 225 L CB -1.121 40.877 42.059 -0.103 0.000 0.904 225 L HN 0.042 nan 8.230 nan 0.000 0.435 226 D N -0.424 120.043 120.400 0.111 0.000 2.116 226 D HA -0.260 4.377 4.640 -0.005 0.000 0.193 226 D C 2.099 178.386 176.300 -0.021 0.000 0.998 226 D CA 1.346 55.412 54.000 0.109 0.000 0.836 226 D CB -0.049 40.850 40.800 0.165 0.000 0.951 226 D HN 0.410 nan 8.370 nan 0.000 0.449 227 E N -0.798 119.399 120.200 -0.006 0.000 2.153 227 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 227 E C 2.009 178.554 176.600 -0.091 0.000 0.988 227 E CA 0.452 56.839 56.400 -0.020 0.000 0.811 227 E CB -0.151 29.578 29.700 0.049 0.000 0.746 227 E HN 0.276 nan 8.360 nan 0.000 0.466 228 F N 0.897 120.656 119.950 -0.318 0.000 2.146 228 F HA -0.213 4.312 4.527 -0.005 0.000 0.298 228 F C 2.061 177.642 175.800 -0.364 0.000 1.096 228 F CA 1.205 58.983 58.000 -0.371 0.000 1.275 228 F CB -0.136 38.551 39.000 -0.522 0.000 1.008 228 F HN 0.003 nan 8.300 nan 0.000 0.480 229 M N 1.323 120.595 119.600 -0.547 0.000 2.065 229 M HA -0.147 4.330 4.480 -0.005 0.000 0.259 229 M C 2.529 178.449 176.300 -0.632 0.000 1.069 229 M CA 2.256 57.027 55.300 -0.881 0.000 1.110 229 M CB -2.164 29.691 32.600 -1.241 0.000 1.328 229 M HN 0.415 nan 8.290 nan 0.000 0.405 230 E N 0.417 120.424 120.200 -0.323 0.000 2.058 230 E HA -0.050 4.297 4.350 -0.005 0.000 0.194 230 E C 2.255 178.757 176.600 -0.164 0.000 0.997 230 E CA 2.054 58.383 56.400 -0.118 0.000 0.801 230 E CB -1.082 28.596 29.700 -0.036 0.000 0.746 230 E HN 0.606 nan 8.360 nan 0.000 0.450 231 A N 0.245 122.931 122.820 -0.222 0.000 1.858 231 A HA -0.002 4.315 4.320 -0.005 0.000 0.216 231 A C 2.756 180.174 177.584 -0.275 0.000 1.190 231 A CA 2.027 53.940 52.037 -0.206 0.000 0.617 231 A CB -0.776 18.122 19.000 -0.170 0.000 0.827 231 A HN 0.470 nan 8.150 nan 0.000 0.443 232 V N 1.005 120.672 119.914 -0.412 0.000 2.219 232 V HA -0.309 3.808 4.120 -0.005 0.000 0.248 232 V C 3.097 179.084 176.094 -0.179 0.000 1.053 232 V CA 2.785 64.876 62.300 -0.348 0.000 1.009 232 V CB -1.142 30.264 31.823 -0.695 0.000 0.636 232 V HN 0.852 nan 8.190 nan 0.000 0.445 233 S N -0.684 114.907 115.700 -0.180 0.000 2.374 233 S HA -0.271 4.197 4.470 -0.005 0.000 0.227 233 S C 2.128 176.724 174.600 -0.006 0.000 1.037 233 S CA 2.145 60.341 58.200 -0.008 0.000 1.024 233 S CB -0.739 62.566 63.200 0.174 0.000 0.861 233 S HN 0.504 nan 8.310 nan 0.000 0.456 234 S N 1.347 117.013 115.700 -0.056 0.000 2.395 234 S HA 0.025 4.492 4.470 -0.005 0.000 0.225 234 S C 1.914 176.450 174.600 -0.107 0.000 1.027 234 S CA 1.243 59.408 58.200 -0.057 0.000 0.965 234 S CB -0.384 62.782 63.200 -0.057 0.000 0.812 234 S HN 0.705 nan 8.310 nan 0.000 0.482 235 K N -0.614 119.659 120.400 -0.212 0.000 2.044 235 K HA 0.006 4.323 4.320 -0.005 0.000 0.204 235 K C 1.171 177.570 176.600 -0.334 0.000 1.049 235 K CA 1.349 57.418 56.287 -0.363 0.000 0.945 235 K CB -0.246 31.859 32.500 -0.658 0.000 0.724 235 K HN 0.526 nan 8.250 nan 0.000 0.440 236 Y N 0.271 120.545 120.300 -0.043 0.000 2.457 236 Y HA 0.255 4.802 4.550 -0.005 0.000 0.263 236 Y C 0.510 176.404 175.900 -0.010 0.000 1.164 236 Y CA -0.209 57.875 58.100 -0.027 0.000 1.274 236 Y CB 1.160 39.588 38.460 -0.053 0.000 1.097 236 Y HN 0.314 nan 8.280 nan 0.000 0.523 237 G N -0.168 108.688 108.800 0.093 0.000 2.721 237 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.686 237 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.686 237 G C 0.524 175.474 174.900 0.082 0.000 1.236 237 G CA -0.256 44.889 45.100 0.075 0.000 0.786 237 G HN 0.269 nan 8.290 nan 0.000 0.616 238 M N 0.905 120.547 119.600 0.070 0.000 2.460 238 M HA 0.071 4.548 4.480 -0.005 0.000 0.263 238 M C 1.954 178.307 176.300 0.089 0.000 1.071 238 M CA 2.698 58.049 55.300 0.084 0.000 1.096 238 M CB -1.010 31.613 32.600 0.038 0.000 1.408 238 M HN 0.685 nan 8.290 nan 0.000 0.463 239 N N 0.093 118.838 118.700 0.075 0.000 2.461 239 N HA 0.086 4.824 4.740 -0.005 0.000 0.188 239 N C 0.554 176.110 175.510 0.077 0.000 1.134 239 N CA 0.353 53.447 53.050 0.073 0.000 0.878 239 N CB -0.599 37.925 38.487 0.061 0.000 0.972 239 N HN 0.761 nan 8.380 nan 0.000 0.456 240 C N 1.272 120.620 119.300 0.080 0.000 2.653 240 C HA 0.282 4.739 4.460 -0.005 0.000 0.421 240 C C 0.706 175.733 174.990 0.062 0.000 1.334 240 C CA -1.012 58.040 59.018 0.057 0.000 1.885 240 C CB -1.087 26.687 27.740 0.056 0.000 2.645 240 C HN 0.331 nan 8.230 nan 0.000 0.601 241 L N 7.011 128.271 121.223 0.062 0.000 2.276 241 L HA 0.597 4.934 4.340 -0.005 0.000 0.286 241 L C -0.494 176.413 176.870 0.062 0.000 1.061 241 L CA -0.100 54.810 54.840 0.116 0.000 0.807 241 L CB 0.554 42.719 42.059 0.177 0.000 1.177 241 L HN 0.662 nan 8.230 nan 0.000 0.429 242 I N 5.293 125.904 120.570 0.068 0.000 2.437 242 I HA 0.284 4.452 4.170 -0.005 0.000 0.279 242 I C -0.454 175.610 176.117 -0.089 0.000 1.028 242 I CA -0.269 60.993 61.300 -0.064 0.000 1.142 242 I CB 1.434 39.368 38.000 -0.111 0.000 1.266 242 I HN 0.601 nan 8.210 nan 0.000 0.461 243 Q N 5.887 125.566 119.800 -0.201 0.000 2.303 243 Q HA 0.439 4.776 4.340 -0.005 0.000 0.257 243 Q C -1.387 174.381 176.000 -0.386 0.000 0.941 243 Q CA -0.621 54.955 55.803 -0.379 0.000 0.931 243 Q CB 1.030 29.560 28.738 -0.347 0.000 1.215 243 Q HN 0.445 nan 8.270 nan 0.000 0.437 244 F N 2.794 122.533 119.950 -0.352 0.000 2.411 244 F HA 0.275 4.799 4.527 -0.004 0.000 0.350 244 F C 0.240 175.969 175.800 -0.119 0.000 1.114 244 F CA -0.349 57.533 58.000 -0.197 0.000 1.135 244 F CB 1.333 40.125 39.000 -0.346 0.000 1.120 244 F HN 0.515 nan 8.300 nan 0.000 0.495 245 E N 2.231 122.571 120.200 0.232 0.000 2.241 245 E HA 0.320 4.667 4.350 -0.005 0.000 0.263 245 E C -1.118 175.570 176.600 0.147 0.000 0.882 245 E CA -0.539 55.917 56.400 0.094 0.000 0.769 245 E CB 0.773 30.430 29.700 -0.071 0.000 1.185 245 E HN 0.492 nan 8.360 nan 0.000 0.415 246 D N 2.420 122.890 120.400 0.117 0.000 2.800 246 D HA -0.208 4.430 4.640 -0.005 0.000 0.232 246 D C -0.810 175.490 176.300 -0.000 0.000 1.137 246 D CA 0.800 54.816 54.000 0.027 0.000 0.718 246 D CB -1.535 39.228 40.800 -0.063 0.000 1.084 246 D HN 0.243 nan 8.370 nan 0.000 0.432 247 F N 0.505 120.440 119.950 -0.024 0.000 2.370 247 F HA 0.611 5.135 4.527 -0.005 0.000 0.319 247 F C 1.509 177.295 175.800 -0.023 0.000 1.129 247 F CA -0.389 57.610 58.000 -0.001 0.000 1.109 247 F CB 0.538 39.557 39.000 0.033 0.000 1.262 247 F HN -0.001 nan 8.300 nan 0.000 0.534 248 A N 1.135 124.056 122.820 0.167 0.000 2.386 248 A HA 0.378 4.695 4.320 -0.005 0.000 0.248 248 A C 1.209 178.848 177.584 0.092 0.000 1.082 248 A CA 0.218 52.305 52.037 0.083 0.000 0.789 248 A CB -0.746 18.275 19.000 0.035 0.000 1.025 248 A HN 1.009 nan 8.150 nan 0.000 0.490 249 N N 0.311 119.058 118.700 0.077 0.000 2.058 249 N HA -0.223 4.514 4.740 -0.005 0.000 0.200 249 N C 1.666 177.282 175.510 0.177 0.000 1.033 249 N CA 2.790 55.917 53.050 0.129 0.000 0.880 249 N CB -1.121 37.445 38.487 0.132 0.000 1.069 249 N HN 0.609 nan 8.380 nan 0.000 0.461 250 V N 1.280 121.263 119.914 0.116 0.000 2.261 250 V HA -0.228 3.890 4.120 -0.005 0.000 0.246 250 V C 2.146 178.290 176.094 0.083 0.000 1.047 250 V CA 1.821 64.181 62.300 0.100 0.000 1.015 250 V CB -0.719 31.123 31.823 0.033 0.000 0.642 250 V HN 0.605 nan 8.190 nan 0.000 0.446 251 N N 0.309 119.046 118.700 0.061 0.000 2.149 251 N HA -0.152 4.585 4.740 -0.005 0.000 0.188 251 N C 1.880 177.366 175.510 -0.040 0.000 1.019 251 N CA 1.692 54.785 53.050 0.071 0.000 0.857 251 N CB -0.483 38.120 38.487 0.193 0.000 0.997 251 N HN 0.505 nan 8.380 nan 0.000 0.426 252 A N 0.523 123.305 122.820 -0.065 0.000 1.865 252 A HA -0.120 4.198 4.320 -0.005 0.000 0.217 252 A C 2.133 179.490 177.584 -0.378 0.000 1.191 252 A CA 1.192 53.050 52.037 -0.298 0.000 0.623 252 A CB -1.052 17.774 19.000 -0.291 0.000 0.826 252 A HN 0.232 nan 8.150 nan 0.000 0.444 253 F N -0.633 119.227 119.950 -0.150 0.000 2.146 253 F HA -0.103 4.422 4.527 -0.004 0.000 0.298 253 F C 2.529 178.218 175.800 -0.187 0.000 1.096 253 F CA 1.756 59.664 58.000 -0.153 0.000 1.275 253 F CB -0.219 38.717 39.000 -0.107 0.000 1.008 253 F HN 0.159 nan 8.300 nan 0.000 0.480 254 R N 0.740 121.250 120.500 0.016 0.000 2.091 254 R HA -0.172 4.165 4.340 -0.005 0.000 0.238 254 R C 2.061 178.221 176.300 -0.232 0.000 1.136 254 R CA 1.528 57.582 56.100 -0.076 0.000 0.959 254 R CB -0.483 29.792 30.300 -0.042 0.000 0.856 254 R HN 0.312 nan 8.270 nan 0.000 0.437 255 L N 0.392 121.419 121.223 -0.327 0.000 2.109 255 L HA -0.140 4.198 4.340 -0.005 0.000 0.207 255 L C 2.350 178.867 176.870 -0.588 0.000 1.086 255 L CA 0.320 54.827 54.840 -0.554 0.000 0.760 255 L CB -0.397 41.302 42.059 -0.601 0.000 0.910 255 L HN 0.258 nan 8.230 nan 0.000 0.437 256 L N 0.202 121.142 121.223 -0.472 0.000 2.005 256 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 256 L C 2.301 179.077 176.870 -0.156 0.000 1.072 256 L CA 1.784 56.433 54.840 -0.319 0.000 0.744 256 L CB -0.893 41.002 42.059 -0.273 0.000 0.895 256 L HN 0.225 nan 8.230 nan 0.000 0.433 257 N N 0.224 118.849 118.700 -0.124 0.000 2.069 257 N HA -0.262 4.475 4.740 -0.005 0.000 0.191 257 N C 1.868 177.314 175.510 -0.108 0.000 1.031 257 N CA 1.668 54.673 53.050 -0.074 0.000 0.852 257 N CB -0.346 38.108 38.487 -0.056 0.000 1.018 257 N HN 0.436 nan 8.380 nan 0.000 0.423 258 K N -0.145 120.108 120.400 -0.246 0.000 2.147 258 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 258 K C 1.064 177.551 176.600 -0.188 0.000 1.049 258 K CA 1.245 57.330 56.287 -0.336 0.000 0.936 258 K CB 0.013 32.116 32.500 -0.662 0.000 0.722 258 K HN 0.351 nan 8.250 nan 0.000 0.446 259 Y N -0.583 119.744 120.300 0.045 0.000 2.430 259 Y HA 0.137 4.684 4.550 -0.004 0.000 0.248 259 Y C 1.909 177.921 175.900 0.188 0.000 1.108 259 Y CA -0.509 57.699 58.100 0.181 0.000 1.264 259 Y CB 0.472 39.029 38.460 0.162 0.000 1.172 259 Y HN 0.016 nan 8.280 nan 0.000 0.520 260 R N 0.275 120.909 120.500 0.223 0.000 2.189 260 R HA -0.045 4.293 4.340 -0.005 0.000 0.218 260 R C 0.650 177.045 176.300 0.158 0.000 1.074 260 R CA 1.350 57.568 56.100 0.197 0.000 0.991 260 R CB -0.255 30.133 30.300 0.146 0.000 0.883 260 R HN 0.204 nan 8.270 nan 0.000 0.457 261 N N 0.389 119.161 118.700 0.120 0.000 2.392 261 N HA -0.062 4.676 4.740 -0.005 0.000 0.177 261 N C 1.950 177.484 175.510 0.039 0.000 1.066 261 N CA 1.354 54.447 53.050 0.073 0.000 0.895 261 N CB 0.493 39.009 38.487 0.048 0.000 0.988 261 N HN 0.591 nan 8.380 nan 0.000 0.457 262 Q N -0.152 119.676 119.800 0.046 0.000 2.349 262 Q HA 0.171 4.508 4.340 -0.005 0.000 0.209 262 Q C 0.168 175.985 176.000 -0.304 0.000 0.920 262 Q CA 0.726 56.438 55.803 -0.153 0.000 0.901 262 Q CB -0.067 28.554 28.738 -0.196 0.000 1.021 262 Q HN 0.408 nan 8.270 nan 0.000 0.519 263 Y N -2.383 117.980 120.300 0.105 0.000 2.602 263 Y HA 0.492 5.039 4.550 -0.005 0.000 0.342 263 Y C -0.041 175.924 175.900 0.109 0.000 1.029 263 Y CA -1.684 56.464 58.100 0.080 0.000 1.080 263 Y CB 1.931 40.422 38.460 0.051 0.000 1.284 263 Y HN 0.165 nan 8.280 nan 0.000 0.485 264 C N 2.376 121.848 119.300 0.287 0.000 2.305 264 C HA 0.593 5.051 4.460 -0.005 0.000 0.378 264 C C -0.022 175.126 174.990 0.264 0.000 1.047 264 C CA 0.385 59.537 59.018 0.222 0.000 1.385 264 C CB -2.300 25.537 27.740 0.161 0.000 1.825 264 C HN 0.697 nan 8.230 nan 0.000 0.508 265 T N 4.938 119.689 114.554 0.328 0.000 2.932 265 T HA 0.712 5.059 4.350 -0.005 0.000 0.318 265 T C -1.116 173.879 174.700 0.492 0.000 1.265 265 T CA -0.337 61.995 62.100 0.386 0.000 1.036 265 T CB 1.053 70.160 68.868 0.398 0.000 1.209 265 T HN 0.859 nan 8.240 nan 0.000 0.484 266 F N 2.088 122.217 119.950 0.297 0.000 2.686 266 F HA 0.645 5.169 4.527 -0.005 0.000 0.311 266 F C -1.341 174.578 175.800 0.199 0.000 1.128 266 F CA -1.122 57.025 58.000 0.245 0.000 0.946 266 F CB 1.443 40.676 39.000 0.387 0.000 1.336 266 F HN 0.467 nan 8.300 nan 0.000 0.457 267 N N 2.026 120.744 118.700 0.031 0.000 2.444 267 N HA 0.113 4.850 4.740 -0.005 0.000 0.262 267 N C -0.268 175.219 175.510 -0.038 0.000 0.974 267 N CA -0.176 52.796 53.050 -0.130 0.000 0.933 267 N CB 1.544 39.918 38.487 -0.188 0.000 1.137 267 N HN 0.936 nan 8.380 nan 0.000 0.498 268 D N 2.563 122.892 120.400 -0.119 0.000 2.144 268 D HA -0.137 4.500 4.640 -0.005 0.000 0.199 268 D C 0.669 177.034 176.300 0.107 0.000 0.984 268 D CA 1.359 55.445 54.000 0.144 0.000 0.834 268 D CB 0.338 41.169 40.800 0.052 0.000 0.955 268 D HN 0.596 nan 8.370 nan 0.000 0.465 269 D N -0.283 120.130 120.400 0.021 0.000 2.269 269 D HA -0.052 4.586 4.640 -0.005 0.000 0.208 269 D C 2.012 178.304 176.300 -0.014 0.000 0.963 269 D CA 0.636 54.647 54.000 0.018 0.000 0.864 269 D CB 0.444 41.241 40.800 -0.005 0.000 0.936 269 D HN 0.522 nan 8.370 nan 0.000 0.505 270 I N -2.995 117.531 120.570 -0.074 0.000 4.244 270 I HA 0.122 4.289 4.170 -0.005 0.000 0.318 270 I C 1.706 177.772 176.117 -0.085 0.000 1.282 270 I CA -0.013 61.236 61.300 -0.086 0.000 1.276 270 I CB 0.218 38.085 38.000 -0.222 0.000 1.183 270 I HN -0.263 nan 8.210 nan 0.000 0.431 271 Q N 1.846 121.538 119.800 -0.179 0.000 2.304 271 Q HA 0.212 4.550 4.340 -0.005 0.000 0.204 271 Q C 2.252 177.944 176.000 -0.513 0.000 0.936 271 Q CA 1.156 56.659 55.803 -0.501 0.000 0.878 271 Q CB 0.121 28.284 28.738 -0.958 0.000 0.983 271 Q HN 0.629 nan 8.270 nan 0.000 0.516 272 G N 0.420 109.129 108.800 -0.151 0.000 2.414 272 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.215 272 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.215 272 G C 1.388 176.390 174.900 0.171 0.000 1.188 272 G CA 1.412 46.612 45.100 0.167 0.000 0.783 272 G HN 0.244 nan 8.290 nan 0.000 0.537 273 T N 1.815 116.455 114.554 0.143 0.000 2.803 273 T HA -0.013 4.334 4.350 -0.005 0.000 0.269 273 T C 2.745 177.525 174.700 0.134 0.000 1.052 273 T CA 1.442 63.624 62.100 0.136 0.000 1.136 273 T CB -0.336 68.602 68.868 0.117 0.000 0.864 273 T HN 0.384 nan 8.240 nan 0.000 0.467 274 A N 0.955 123.836 122.820 0.101 0.000 1.933 274 A HA -0.103 4.215 4.320 -0.005 0.000 0.218 274 A C 2.570 180.249 177.584 0.157 0.000 1.175 274 A CA 2.081 54.194 52.037 0.126 0.000 0.628 274 A CB -0.970 18.078 19.000 0.080 0.000 0.814 274 A HN 0.453 nan 8.150 nan 0.000 0.444 275 S N -0.431 115.369 115.700 0.166 0.000 2.345 275 S HA -0.135 4.332 4.470 -0.005 0.000 0.219 275 S C 2.063 176.779 174.600 0.193 0.000 1.031 275 S CA 1.941 60.270 58.200 0.216 0.000 0.984 275 S CB -0.807 62.586 63.200 0.321 0.000 0.874 275 S HN 0.909 nan 8.310 nan 0.000 0.451 276 V N 0.825 120.850 119.914 0.184 0.000 2.490 276 V HA 0.026 4.143 4.120 -0.005 0.000 0.250 276 V C 2.486 178.712 176.094 0.220 0.000 1.061 276 V CA 1.628 64.040 62.300 0.187 0.000 1.064 276 V CB -1.785 30.059 31.823 0.035 0.000 0.670 276 V HN 0.510 nan 8.190 nan 0.000 0.461 277 A N 0.612 123.543 122.820 0.186 0.000 1.855 277 A HA -0.068 4.250 4.320 -0.005 0.000 0.215 277 A C 2.393 180.144 177.584 0.278 0.000 1.191 277 A CA 2.161 54.335 52.037 0.228 0.000 0.613 277 A CB -0.923 18.237 19.000 0.266 0.000 0.829 277 A HN 0.419 nan 8.150 nan 0.000 0.442 278 V N -0.008 120.042 119.914 0.227 0.000 2.343 278 V HA -0.244 3.873 4.120 -0.005 0.000 0.247 278 V C 3.059 179.242 176.094 0.148 0.000 1.051 278 V CA 1.931 64.345 62.300 0.190 0.000 1.036 278 V CB -1.253 30.663 31.823 0.155 0.000 0.654 278 V HN 0.622 nan 8.190 nan 0.000 0.451 279 A N 0.568 123.468 122.820 0.134 0.000 1.877 279 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 279 A C 2.455 179.991 177.584 -0.080 0.000 1.186 279 A CA 2.030 54.100 52.037 0.056 0.000 0.620 279 A CB -1.340 17.719 19.000 0.098 0.000 0.822 279 A HN 0.526 nan 8.150 nan 0.000 0.443 280 G N -0.756 108.004 108.800 -0.067 0.000 2.476 280 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.218 280 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.218 280 G C 1.647 176.620 174.900 0.121 0.000 1.164 280 G CA 1.395 46.304 45.100 -0.318 0.000 0.768 280 G HN 0.396 nan 8.290 nan 0.000 0.560 281 L N 0.178 121.588 121.223 0.312 0.000 2.017 281 L HA 0.091 4.428 4.340 -0.005 0.000 0.208 281 L C 3.137 180.064 176.870 0.094 0.000 1.073 281 L CA 1.559 56.541 54.840 0.238 0.000 0.745 281 L CB -0.986 41.186 42.059 0.188 0.000 0.894 281 L HN 0.453 nan 8.230 nan 0.000 0.432 282 L N -0.916 120.341 121.223 0.057 0.000 2.046 282 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 282 L C 2.894 179.758 176.870 -0.011 0.000 1.077 282 L CA 1.417 56.270 54.840 0.022 0.000 0.747 282 L CB -0.982 41.088 42.059 0.018 0.000 0.896 282 L HN 0.405 nan 8.230 nan 0.000 0.432 283 A N 0.296 123.079 122.820 -0.063 0.000 1.892 283 A HA -0.264 4.053 4.320 -0.005 0.000 0.218 283 A C 2.535 180.100 177.584 -0.032 0.000 1.188 283 A CA 2.041 54.022 52.037 -0.094 0.000 0.631 283 A CB -0.787 18.067 19.000 -0.243 0.000 0.822 283 A HN 0.430 nan 8.150 nan 0.000 0.447 284 A N -0.398 122.427 122.820 0.010 0.000 1.933 284 A HA -0.050 4.267 4.320 -0.005 0.000 0.218 284 A C 2.106 179.704 177.584 0.024 0.000 1.175 284 A CA 1.473 53.537 52.037 0.044 0.000 0.628 284 A CB -0.606 18.442 19.000 0.080 0.000 0.814 284 A HN 0.504 nan 8.150 nan 0.000 0.444 285 L N -1.103 120.130 121.223 0.017 0.000 2.191 285 L HA -0.171 4.166 4.340 -0.005 0.000 0.212 285 L C 2.692 179.568 176.870 0.010 0.000 1.103 285 L CA 1.079 55.927 54.840 0.013 0.000 0.769 285 L CB -0.445 41.623 42.059 0.014 0.000 0.908 285 L HN 0.392 nan 8.230 nan 0.000 0.438 286 R N -0.319 120.185 120.500 0.007 0.000 2.193 286 R HA -0.062 4.276 4.340 -0.005 0.000 0.213 286 R C 2.395 178.701 176.300 0.010 0.000 1.055 286 R CA 1.280 57.383 56.100 0.005 0.000 0.995 286 R CB -0.408 29.891 30.300 -0.002 0.000 0.893 286 R HN 0.399 nan 8.270 nan 0.000 0.459 287 I N -0.170 120.410 120.570 0.017 0.000 2.193 287 I HA -0.127 4.041 4.170 -0.005 0.000 0.240 287 I C 2.387 178.517 176.117 0.022 0.000 1.084 287 I CA 2.377 63.692 61.300 0.025 0.000 1.365 287 I CB -1.335 36.690 38.000 0.042 0.000 1.064 287 I HN 0.170 nan 8.210 nan 0.000 0.410 288 T N -1.025 113.541 114.554 0.020 0.000 2.995 288 T HA -0.115 4.233 4.350 -0.005 0.000 0.269 288 T C 1.003 175.710 174.700 0.013 0.000 1.091 288 T CA 1.081 63.191 62.100 0.016 0.000 1.128 288 T CB -0.476 68.400 68.868 0.012 0.000 0.891 288 T HN 0.672 nan 8.240 nan 0.000 0.492 289 K N 2.220 122.627 120.400 0.012 0.000 3.150 289 K HA -0.135 4.182 4.320 -0.005 0.000 0.267 289 K C -0.442 176.164 176.600 0.010 0.000 1.028 289 K CA 0.925 57.217 56.287 0.009 0.000 0.753 289 K CB -2.541 29.964 32.500 0.009 0.000 1.288 289 K HN 0.823 nan 8.250 nan 0.000 0.473 290 N N -2.156 116.550 118.700 0.011 0.000 3.039 290 N HA 0.553 5.290 4.740 -0.005 0.000 0.257 290 N C -0.671 174.846 175.510 0.013 0.000 1.497 290 N CA -0.390 52.667 53.050 0.012 0.000 0.861 290 N CB 0.864 39.358 38.487 0.012 0.000 1.479 290 N HN 0.075 nan 8.380 nan 0.000 0.547 291 K N -0.670 119.739 120.400 0.015 0.000 2.118 291 K HA 0.774 5.092 4.320 -0.005 0.000 0.264 291 K C 1.771 178.384 176.600 0.022 0.000 1.000 291 K CA -0.000 56.297 56.287 0.018 0.000 0.929 291 K CB -0.611 31.899 32.500 0.017 0.000 1.021 291 K HN 0.958 nan 8.250 nan 0.000 0.463 292 L N 1.021 122.260 121.223 0.026 0.000 2.081 292 L HA -0.196 4.141 4.340 -0.005 0.000 0.212 292 L C 2.732 179.625 176.870 0.038 0.000 1.080 292 L CA 3.410 58.271 54.840 0.035 0.000 0.754 292 L CB -2.060 40.024 42.059 0.043 0.000 0.893 292 L HN 1.265 nan 8.230 nan 0.000 0.433 293 S N -1.586 114.134 115.700 0.033 0.000 2.419 293 S HA -0.250 4.217 4.470 -0.005 0.000 0.235 293 S C 1.581 176.201 174.600 0.033 0.000 1.019 293 S CA 1.292 59.511 58.200 0.033 0.000 0.982 293 S CB -0.840 62.375 63.200 0.024 0.000 0.789 293 S HN 0.776 nan 8.310 nan 0.000 0.490 294 D N 1.275 121.692 120.400 0.029 0.000 2.349 294 D HA 0.087 4.724 4.640 -0.005 0.000 0.224 294 D C 0.366 176.685 176.300 0.031 0.000 1.029 294 D CA 0.437 54.452 54.000 0.026 0.000 0.879 294 D CB 0.043 40.855 40.800 0.020 0.000 0.906 294 D HN 0.483 nan 8.370 nan 0.000 0.528 295 Q N 0.382 120.204 119.800 0.036 0.000 2.256 295 Q HA 0.321 4.658 4.340 -0.005 0.000 0.232 295 Q C 0.517 176.556 176.000 0.065 0.000 0.965 295 Q CA -0.132 55.693 55.803 0.036 0.000 0.908 295 Q CB 1.045 29.798 28.738 0.025 0.000 1.209 295 Q HN 0.034 nan 8.270 nan 0.000 0.489 296 T N -3.651 110.944 114.554 0.069 0.000 2.881 296 T HA 0.745 5.092 4.350 -0.005 0.000 0.291 296 T C -0.237 174.531 174.700 0.113 0.000 0.990 296 T CA -0.751 61.428 62.100 0.131 0.000 0.976 296 T CB 0.224 69.172 68.868 0.134 0.000 0.970 296 T HN 0.543 nan 8.240 nan 0.000 0.438 297 I N 3.430 124.107 120.570 0.178 0.000 2.354 297 I HA 0.882 5.049 4.170 -0.005 0.000 0.292 297 I C -0.513 175.708 176.117 0.173 0.000 0.989 297 I CA -1.378 59.970 61.300 0.081 0.000 1.188 297 I CB 0.801 38.844 38.000 0.071 0.000 1.342 297 I HN 0.891 nan 8.210 nan 0.000 0.457 298 L N 6.294 127.521 121.223 0.006 0.000 2.325 298 L HA 0.852 5.189 4.340 -0.005 0.000 0.281 298 L C -1.091 175.749 176.870 -0.049 0.000 1.004 298 L CA -0.658 54.233 54.840 0.085 0.000 0.823 298 L CB 1.157 43.224 42.059 0.013 0.000 1.236 298 L HN 0.548 nan 8.230 nan 0.000 0.415 299 F N 3.653 123.656 119.950 0.088 0.000 2.404 299 F HA 0.436 4.960 4.527 -0.005 0.000 0.354 299 F C 0.562 176.421 175.800 0.098 0.000 1.122 299 F CA -0.314 57.736 58.000 0.084 0.000 1.080 299 F CB 1.243 40.264 39.000 0.036 0.000 1.131 299 F HN 0.417 nan 8.300 nan 0.000 0.471 300 Q N 3.014 122.980 119.800 0.276 0.000 2.344 300 Q HA 0.479 4.816 4.340 -0.005 0.000 0.253 300 Q C 0.108 176.249 176.000 0.235 0.000 1.050 300 Q CA 0.068 56.023 55.803 0.253 0.000 0.912 300 Q CB 0.861 29.801 28.738 0.336 0.000 1.258 300 Q HN 0.973 nan 8.270 nan 0.000 0.443 301 G N 2.105 111.012 108.800 0.179 0.000 2.674 301 G HA2 0.127 4.084 3.960 -0.005 0.000 0.686 301 G HA3 0.127 4.084 3.960 -0.005 0.000 0.686 301 G C -0.654 174.304 174.900 0.097 0.000 1.195 301 G CA -0.368 44.811 45.100 0.132 0.000 0.776 301 G HN 0.669 nan 8.290 nan 0.000 0.654 302 A N 0.481 123.323 122.820 0.036 0.000 2.573 302 A HA 0.807 5.124 4.320 -0.005 0.000 0.269 302 A C 1.109 178.680 177.584 -0.021 0.000 0.901 302 A CA 1.026 53.038 52.037 -0.041 0.000 1.066 302 A CB -0.098 18.871 19.000 -0.051 0.000 1.221 302 A HN 2.229 nan 8.150 nan 0.000 0.483 303 G N -0.485 108.332 108.800 0.028 0.000 2.882 303 G HA2 0.364 4.321 3.960 -0.005 0.000 0.164 303 G HA3 0.364 4.321 3.960 -0.005 0.000 0.164 303 G C 0.685 175.668 174.900 0.140 0.000 1.429 303 G CA 0.410 45.556 45.100 0.077 0.000 1.059 303 G HN 0.304 nan 8.290 nan 0.000 0.581 304 E N -0.405 119.880 120.200 0.142 0.000 2.007 304 E HA -0.192 4.155 4.350 -0.005 0.000 0.203 304 E C 2.889 179.530 176.600 0.070 0.000 1.020 304 E CA 1.489 57.942 56.400 0.089 0.000 0.845 304 E CB -0.330 29.346 29.700 -0.040 0.000 0.779 304 E HN 0.379 nan 8.360 nan 0.000 0.466 305 A N 1.238 124.090 122.820 0.054 0.000 1.873 305 A HA -0.241 4.076 4.320 -0.005 0.000 0.218 305 A C 2.406 180.036 177.584 0.077 0.000 1.193 305 A CA 2.370 54.452 52.037 0.074 0.000 0.629 305 A CB -1.149 17.911 19.000 0.100 0.000 0.826 305 A HN 0.381 nan 8.150 nan 0.000 0.447 306 A N -0.439 122.413 122.820 0.054 0.000 1.884 306 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 306 A C 2.242 179.602 177.584 -0.372 0.000 1.197 306 A CA 1.947 53.920 52.037 -0.107 0.000 0.637 306 A CB -0.825 18.110 19.000 -0.108 0.000 0.827 306 A HN 0.513 nan 8.150 nan 0.000 0.450 307 L N -0.984 120.125 121.223 -0.190 0.000 2.056 307 L HA -0.081 4.257 4.340 -0.005 0.000 0.207 307 L C 2.874 179.740 176.870 -0.006 0.000 1.078 307 L CA 0.987 55.721 54.840 -0.176 0.000 0.749 307 L CB -0.774 41.273 42.059 -0.019 0.000 0.901 307 L HN 0.520 nan 8.230 nan 0.000 0.433 308 G N 0.483 109.343 108.800 0.100 0.000 2.459 308 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.217 308 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.217 308 G C 1.557 176.533 174.900 0.126 0.000 1.183 308 G CA 0.979 46.158 45.100 0.132 0.000 0.776 308 G HN 0.299 nan 8.290 nan 0.000 0.552 309 I N 1.536 122.168 120.570 0.104 0.000 2.163 309 I HA -0.191 3.976 4.170 -0.005 0.000 0.243 309 I C 3.323 179.541 176.117 0.168 0.000 1.085 309 I CA 1.073 62.488 61.300 0.192 0.000 1.347 309 I CB -0.331 37.899 38.000 0.382 0.000 1.044 309 I HN 0.243 nan 8.210 nan 0.000 0.408 310 A N 0.388 123.176 122.820 -0.054 0.000 1.883 310 A HA -0.334 3.983 4.320 -0.005 0.000 0.217 310 A C 2.244 179.934 177.584 0.176 0.000 1.186 310 A CA 2.387 54.376 52.037 -0.081 0.000 0.624 310 A CB -1.121 17.459 19.000 -0.702 0.000 0.822 310 A HN 0.586 nan 8.150 nan 0.000 0.444 311 H N -0.793 118.345 119.070 0.114 0.000 2.352 311 H HA -0.094 4.459 4.556 -0.005 0.000 0.299 311 H C 1.695 177.114 175.328 0.151 0.000 1.097 311 H CA 1.940 58.092 56.048 0.173 0.000 1.311 311 H CB -0.263 29.584 29.762 0.142 0.000 1.377 311 H HN 0.317 nan 8.280 nan 0.000 0.504 312 L N -0.208 121.009 121.223 -0.009 0.000 2.131 312 L HA 0.045 4.383 4.340 -0.005 0.000 0.206 312 L C 2.227 179.107 176.870 0.018 0.000 1.087 312 L CA 1.077 55.885 54.840 -0.054 0.000 0.767 312 L CB -0.402 41.700 42.059 0.072 0.000 0.917 312 L HN 0.384 nan 8.230 nan 0.000 0.441 313 I N -1.677 118.957 120.570 0.106 0.000 2.208 313 I HA -0.310 3.857 4.170 -0.005 0.000 0.245 313 I C 2.294 178.466 176.117 0.092 0.000 1.097 313 I CA 1.096 62.475 61.300 0.132 0.000 1.363 313 I CB -0.387 37.741 38.000 0.214 0.000 1.051 313 I HN 0.045 nan 8.210 nan 0.000 0.413 314 V N 0.416 120.382 119.914 0.086 0.000 2.407 314 V HA -0.307 3.811 4.120 -0.005 0.000 0.248 314 V C 2.423 178.514 176.094 -0.006 0.000 1.055 314 V CA 1.879 64.215 62.300 0.059 0.000 1.049 314 V CB -0.431 31.444 31.823 0.088 0.000 0.662 314 V HN 0.393 nan 8.190 nan 0.000 0.455 315 M N -0.399 119.154 119.600 -0.078 0.000 2.132 315 M HA -0.129 4.349 4.480 -0.005 0.000 0.263 315 M C 2.400 178.694 176.300 -0.010 0.000 1.065 315 M CA 2.020 57.279 55.300 -0.068 0.000 1.122 315 M CB -0.570 31.956 32.600 -0.123 0.000 1.365 315 M HN 0.386 nan 8.290 nan 0.000 0.411 316 A N 0.537 123.362 122.820 0.009 0.000 1.917 316 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 316 A C 2.096 179.698 177.584 0.030 0.000 1.182 316 A CA 1.574 53.629 52.037 0.030 0.000 0.633 316 A CB -0.999 18.031 19.000 0.050 0.000 0.819 316 A HN 0.463 nan 8.150 nan 0.000 0.448 317 L N -1.073 120.170 121.223 0.034 0.000 2.056 317 L HA -0.194 4.144 4.340 -0.005 0.000 0.207 317 L C 2.599 179.481 176.870 0.020 0.000 1.078 317 L CA 1.636 56.495 54.840 0.032 0.000 0.749 317 L CB -0.500 41.584 42.059 0.042 0.000 0.901 317 L HN 0.453 nan 8.230 nan 0.000 0.433 318 E N -0.031 120.177 120.200 0.014 0.000 2.077 318 E HA -0.269 4.079 4.350 -0.005 0.000 0.193 318 E C 2.145 178.752 176.600 0.012 0.000 0.989 318 E CA 1.157 57.563 56.400 0.010 0.000 0.800 318 E CB -0.007 29.698 29.700 0.007 0.000 0.746 318 E HN 0.276 nan 8.360 nan 0.000 0.452 319 K N 0.976 121.384 120.400 0.013 0.000 2.103 319 K HA -0.225 4.092 4.320 -0.005 0.000 0.207 319 K C 1.910 178.519 176.600 0.014 0.000 1.048 319 K CA 1.756 58.051 56.287 0.014 0.000 0.930 319 K CB 0.040 32.550 32.500 0.016 0.000 0.716 319 K HN 0.157 nan 8.250 nan 0.000 0.444 320 E N -1.797 118.413 120.200 0.016 0.000 2.418 320 E HA -0.006 4.342 4.350 -0.005 0.000 0.197 320 E C 1.065 177.673 176.600 0.013 0.000 1.026 320 E CA 0.929 57.339 56.400 0.015 0.000 0.862 320 E CB 0.365 30.076 29.700 0.018 0.000 0.799 320 E HN 0.397 nan 8.360 nan 0.000 0.518 321 G N 0.339 109.146 108.800 0.012 0.000 2.485 321 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.181 321 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.181 321 G C 0.030 174.935 174.900 0.007 0.000 0.999 321 G CA -0.232 44.873 45.100 0.009 0.000 0.721 321 G HN 0.122 nan 8.290 nan 0.000 0.486 322 L N 3.169 124.397 121.223 0.008 0.000 2.397 322 L HA 0.372 4.710 4.340 -0.005 0.000 0.271 322 L C -1.344 175.527 176.870 0.001 0.000 1.148 322 L CA -1.689 53.154 54.840 0.004 0.000 0.825 322 L CB 0.700 42.763 42.059 0.007 0.000 1.117 322 L HN 0.049 nan 8.230 nan 0.000 0.456 323 P HA 0.125 nan 4.420 nan 0.000 0.274 323 P C 0.245 177.536 177.300 -0.014 0.000 1.246 323 P CA -0.301 62.795 63.100 -0.008 0.000 0.795 323 P CB 0.625 32.318 31.700 -0.011 0.000 1.006 324 K N 0.713 121.103 120.400 -0.018 0.000 2.057 324 K HA -0.175 4.142 4.320 -0.005 0.000 0.207 324 K C 2.301 178.869 176.600 -0.053 0.000 1.049 324 K CA 2.595 58.865 56.287 -0.028 0.000 0.931 324 K CB -2.003 30.483 32.500 -0.025 0.000 0.714 324 K HN 0.651 nan 8.250 nan 0.000 0.440 325 E N 0.532 120.700 120.200 -0.054 0.000 2.110 325 E HA -0.124 4.223 4.350 -0.005 0.000 0.193 325 E C 2.453 179.007 176.600 -0.076 0.000 0.988 325 E CA 2.359 58.717 56.400 -0.071 0.000 0.804 325 E CB -1.176 28.490 29.700 -0.057 0.000 0.745 325 E HN 0.799 nan 8.360 nan 0.000 0.458 326 K N 0.261 120.629 120.400 -0.053 0.000 2.062 326 K HA 0.446 4.763 4.320 -0.005 0.000 0.205 326 K C 2.694 179.268 176.600 -0.044 0.000 1.051 326 K CA 1.567 57.825 56.287 -0.048 0.000 0.941 326 K CB -0.953 31.531 32.500 -0.027 0.000 0.719 326 K HN 0.751 nan 8.250 nan 0.000 0.440 327 A N 1.149 123.952 122.820 -0.029 0.000 1.877 327 A HA -0.013 4.304 4.320 -0.005 0.000 0.216 327 A C 2.300 179.884 177.584 -0.000 0.000 1.186 327 A CA 1.539 53.575 52.037 -0.002 0.000 0.620 327 A CB -0.285 18.722 19.000 0.011 0.000 0.822 327 A HN 0.419 nan 8.150 nan 0.000 0.443 328 I N 0.347 120.882 120.570 -0.057 0.000 2.248 328 I HA -0.290 3.877 4.170 -0.005 0.000 0.248 328 I C 2.991 179.059 176.117 -0.082 0.000 1.107 328 I CA 2.142 63.375 61.300 -0.111 0.000 1.373 328 I CB -1.336 36.503 38.000 -0.268 0.000 1.055 328 I HN 0.526 nan 8.210 nan 0.000 0.418 329 K N 0.856 121.127 120.400 -0.216 0.000 2.360 329 K HA -0.152 4.165 4.320 -0.005 0.000 0.201 329 K C 2.062 178.490 176.600 -0.287 0.000 1.046 329 K CA 1.143 57.130 56.287 -0.499 0.000 0.945 329 K CB -0.932 31.359 32.500 -0.349 0.000 0.750 329 K HN 0.353 nan 8.250 nan 0.000 0.464 330 K N -0.578 119.800 120.400 -0.038 0.000 2.486 330 K HA 0.276 4.593 4.320 -0.005 0.000 0.194 330 K C 0.429 177.166 176.600 0.229 0.000 1.033 330 K CA 0.361 56.712 56.287 0.107 0.000 1.004 330 K CB -0.457 32.106 32.500 0.105 0.000 0.798 330 K HN 0.628 nan 8.250 nan 0.000 0.495 331 I N 0.070 120.774 120.570 0.223 0.000 2.465 331 I HA 0.452 4.620 4.170 -0.005 0.000 0.291 331 I C -1.081 175.184 176.117 0.246 0.000 1.014 331 I CA -0.992 60.531 61.300 0.372 0.000 1.093 331 I CB 1.683 39.965 38.000 0.471 0.000 1.267 331 I HN 0.148 nan 8.210 nan 0.000 0.431 332 W N 6.655 128.149 121.300 0.324 0.000 2.761 332 W HA 0.736 5.394 4.660 -0.005 0.000 0.340 332 W C -1.016 175.602 176.519 0.164 0.000 1.072 332 W CA -0.454 57.018 57.345 0.211 0.000 1.215 332 W CB 1.138 30.685 29.460 0.145 0.000 1.420 332 W HN 0.062 nan 8.180 nan 0.000 0.519 333 L N 2.328 123.705 121.223 0.256 0.000 2.323 333 L HA 0.871 5.208 4.340 -0.005 0.000 0.265 333 L C -0.670 176.290 176.870 0.150 0.000 1.012 333 L CA -1.549 53.376 54.840 0.141 0.000 0.820 333 L CB 1.656 43.653 42.059 -0.103 0.000 1.334 333 L HN 0.024 nan 8.230 nan 0.000 0.427 334 V N 0.312 120.307 119.914 0.136 0.000 2.577 334 V HA 0.360 4.477 4.120 -0.005 0.000 0.303 334 V C -0.930 175.213 176.094 0.082 0.000 1.042 334 V CA -0.665 61.699 62.300 0.107 0.000 0.872 334 V CB 1.781 33.672 31.823 0.114 0.000 0.998 334 V HN 0.907 nan 8.190 nan 0.000 0.423 335 D N 2.582 123.017 120.400 0.058 0.000 2.627 335 D HA 0.351 4.988 4.640 -0.005 0.000 0.259 335 D C 1.422 177.750 176.300 0.046 0.000 1.164 335 D CA 0.121 54.148 54.000 0.046 0.000 1.087 335 D CB 0.714 41.530 40.800 0.026 0.000 1.217 335 D HN 0.397 nan 8.370 nan 0.000 0.630 336 S N -0.606 115.116 115.700 0.037 0.000 2.382 336 S HA -0.196 4.272 4.470 -0.005 0.000 0.228 336 S C 1.446 176.064 174.600 0.031 0.000 1.027 336 S CA 0.892 59.111 58.200 0.033 0.000 0.991 336 S CB -0.568 62.648 63.200 0.025 0.000 0.823 336 S HN 0.450 nan 8.310 nan 0.000 0.469 337 K N 1.526 121.942 120.400 0.028 0.000 2.525 337 K HA 0.376 4.693 4.320 -0.005 0.000 0.192 337 K C 0.992 177.612 176.600 0.034 0.000 1.029 337 K CA 0.344 56.647 56.287 0.027 0.000 1.029 337 K CB -0.035 32.478 32.500 0.022 0.000 0.814 337 K HN 0.623 nan 8.250 nan 0.000 0.503 338 G N 0.541 109.365 108.800 0.040 0.000 2.331 338 G HA2 -0.131 3.827 3.960 -0.005 0.000 0.479 338 G HA3 -0.131 3.827 3.960 -0.005 0.000 0.479 338 G C -1.678 173.256 174.900 0.057 0.000 1.262 338 G CA -0.957 44.171 45.100 0.047 0.000 1.029 338 G HN 0.042 nan 8.290 nan 0.000 0.487 339 L N 0.764 122.025 121.223 0.063 0.000 2.514 339 L HA 0.561 4.898 4.340 -0.005 0.000 0.280 339 L C 0.889 177.817 176.870 0.097 0.000 1.223 339 L CA 0.021 54.911 54.840 0.084 0.000 0.864 339 L CB 0.332 42.428 42.059 0.063 0.000 1.118 339 L HN 0.985 nan 8.230 nan 0.000 0.494 340 I N 3.933 124.569 120.570 0.111 0.000 2.325 340 I HA 0.721 4.888 4.170 -0.005 0.000 0.291 340 I C -0.047 176.130 176.117 0.099 0.000 1.019 340 I CA 0.062 61.406 61.300 0.073 0.000 1.302 340 I CB 0.614 38.627 38.000 0.022 0.000 1.401 340 I HN 0.552 nan 8.210 nan 0.000 0.485 341 V N 4.246 124.216 119.914 0.094 0.000 3.160 341 V HA 0.468 4.585 4.120 -0.005 0.000 0.310 341 V C 1.055 177.192 176.094 0.072 0.000 1.181 341 V CA -0.798 61.581 62.300 0.132 0.000 1.047 341 V CB 1.834 33.786 31.823 0.215 0.000 1.068 341 V HN 0.597 nan 8.190 nan 0.000 0.441 342 K N 1.455 121.904 120.400 0.082 0.000 2.090 342 K HA -0.158 4.159 4.320 -0.005 0.000 0.218 342 K C 1.298 177.917 176.600 0.032 0.000 1.055 342 K CA 1.847 58.162 56.287 0.048 0.000 0.941 342 K CB -0.994 31.542 32.500 0.060 0.000 0.722 342 K HN 1.874 nan 8.250 nan 0.000 0.458 350 E N 1.002 121.090 120.200 -0.186 0.000 2.208 350 E HA 0.013 4.361 4.350 -0.005 0.000 0.193 350 E C 1.845 178.399 176.600 -0.078 0.000 0.988 350 E CA 1.258 57.539 56.400 -0.198 0.000 0.828 350 E CB -0.190 29.250 29.700 -0.434 0.000 0.763 350 E HN 0.441 nan 8.360 nan 0.000 0.478 351 K N 0.089 120.436 120.400 -0.088 0.000 2.057 351 K HA -0.161 4.156 4.320 -0.005 0.000 0.207 351 K C 2.682 179.288 176.600 0.009 0.000 1.049 351 K CA 1.548 57.815 56.287 -0.032 0.000 0.931 351 K CB -0.309 32.158 32.500 -0.055 0.000 0.714 351 K HN 0.422 nan 8.250 nan 0.000 0.440 352 E N 1.603 121.783 120.200 -0.033 0.000 2.233 352 E HA -0.268 4.079 4.350 -0.005 0.000 0.199 352 E C 2.004 178.561 176.600 -0.073 0.000 1.004 352 E CA 2.206 58.577 56.400 -0.049 0.000 0.819 352 E CB -1.082 28.583 29.700 -0.058 0.000 0.738 352 E HN 0.540 nan 8.360 nan 0.000 0.478 353 K N -0.667 119.692 120.400 -0.067 0.000 2.362 353 K HA 0.229 4.546 4.320 -0.005 0.000 0.200 353 K C 1.544 177.866 176.600 -0.463 0.000 1.046 353 K CA 1.154 57.311 56.287 -0.215 0.000 0.952 353 K CB -0.506 31.859 32.500 -0.225 0.000 0.753 353 K HN 0.545 nan 8.250 nan 0.000 0.466 354 F N -0.153 119.656 119.950 -0.234 0.000 2.653 354 F HA 0.413 4.937 4.527 -0.005 0.000 0.304 354 F C 1.259 176.581 175.800 -0.797 0.000 1.092 354 F CA -0.855 56.871 58.000 -0.457 0.000 1.279 354 F CB 0.554 39.333 39.000 -0.369 0.000 1.044 354 F HN 0.094 nan 8.300 nan 0.000 0.564 355 A N 0.984 123.616 122.820 -0.313 0.000 2.906 355 A HA 0.191 4.509 4.320 -0.005 0.000 0.289 355 A C -0.136 177.337 177.584 -0.185 0.000 1.675 355 A CA -0.201 51.700 52.037 -0.227 0.000 1.372 355 A CB -1.155 17.796 19.000 -0.083 0.000 1.091 355 A HN 0.192 nan 8.150 nan 0.000 0.579 356 H N 0.765 119.746 119.070 -0.149 0.000 2.607 356 H HA 0.442 4.996 4.556 -0.005 0.000 0.367 356 H C 0.962 176.336 175.328 0.076 0.000 1.181 356 H CA 0.305 56.259 56.048 -0.156 0.000 1.402 356 H CB 0.409 29.843 29.762 -0.546 0.000 1.474 356 H HN 0.695 nan 8.280 nan 0.000 0.596 357 E N 2.283 122.625 120.200 0.237 0.000 2.328 357 E HA 0.152 4.499 4.350 -0.005 0.000 0.265 357 E C -0.337 176.484 176.600 0.369 0.000 1.057 357 E CA 0.006 56.539 56.400 0.222 0.000 0.916 357 E CB 0.019 29.801 29.700 0.136 0.000 0.993 357 E HN 0.726 nan 8.360 nan 0.000 0.446 358 H N 0.357 119.562 119.070 0.225 0.000 3.060 358 H HA 0.505 5.059 4.556 -0.004 0.000 0.330 358 H C -0.369 175.035 175.328 0.127 0.000 1.305 358 H CA 0.345 56.517 56.048 0.208 0.000 1.209 358 H CB 1.044 31.003 29.762 0.328 0.000 1.913 358 H HN 0.802 nan 8.280 nan 0.000 0.534 359 E N 2.261 122.396 120.200 -0.108 0.000 2.442 359 E HA 0.099 4.447 4.350 -0.005 0.000 0.262 359 E C -0.121 176.651 176.600 0.287 0.000 1.004 359 E CA -0.013 56.419 56.400 0.053 0.000 0.928 359 E CB 0.081 29.738 29.700 -0.072 0.000 0.937 359 E HN 0.558 nan 8.360 nan 0.000 0.446 360 E N 0.418 120.716 120.200 0.164 0.000 2.392 360 E HA 0.433 4.780 4.350 -0.005 0.000 0.264 360 E C 0.298 176.971 176.600 0.121 0.000 1.024 360 E CA 0.298 56.783 56.400 0.143 0.000 0.903 360 E CB 0.480 30.234 29.700 0.089 0.000 0.963 360 E HN 0.666 nan 8.360 nan 0.000 0.432 361 M N 0.913 120.570 119.600 0.096 0.000 2.618 361 M HA 0.425 4.902 4.480 -0.005 0.000 0.281 361 M C -0.379 175.948 176.300 0.046 0.000 1.267 361 M CA -0.929 54.408 55.300 0.063 0.000 0.845 361 M CB 2.039 34.670 32.600 0.052 0.000 1.732 361 M HN 0.105 nan 8.290 nan 0.000 0.461 362 K N 0.141 120.563 120.400 0.037 0.000 2.362 362 K HA 0.207 4.524 4.320 -0.005 0.000 0.203 362 K C 0.276 176.894 176.600 0.031 0.000 1.198 362 K CA 0.133 56.441 56.287 0.034 0.000 0.908 362 K CB 0.279 32.798 32.500 0.031 0.000 1.236 362 K HN 0.649 nan 8.250 nan 0.000 0.487 363 N N 1.697 120.413 118.700 0.027 0.000 2.452 363 N HA -0.046 4.691 4.740 -0.005 0.000 0.266 363 N C 0.658 176.182 175.510 0.023 0.000 1.209 363 N CA -0.013 53.053 53.050 0.026 0.000 0.929 363 N CB 0.799 39.299 38.487 0.022 0.000 1.063 363 N HN 0.001 nan 8.380 nan 0.000 0.472 364 L N 4.469 125.711 121.223 0.032 0.000 2.083 364 L HA -0.063 4.275 4.340 -0.005 0.000 0.209 364 L C 2.317 179.198 176.870 0.017 0.000 1.083 364 L CA 2.480 57.339 54.840 0.032 0.000 0.752 364 L CB -1.070 41.024 42.059 0.058 0.000 0.899 364 L HN 0.796 nan 8.230 nan 0.000 0.433 365 E N -0.421 119.791 120.200 0.021 0.000 2.077 365 E HA -0.175 4.173 4.350 -0.005 0.000 0.193 365 E C 2.217 178.830 176.600 0.021 0.000 0.989 365 E CA 1.637 58.048 56.400 0.018 0.000 0.800 365 E CB -1.219 28.492 29.700 0.019 0.000 0.746 365 E HN 0.707 nan 8.360 nan 0.000 0.452 366 A N 0.252 123.080 122.820 0.014 0.000 1.929 366 A HA 0.099 4.416 4.320 -0.005 0.000 0.216 366 A C 2.487 180.060 177.584 -0.018 0.000 1.176 366 A CA 1.283 53.324 52.037 0.007 0.000 0.628 366 A CB -0.315 18.691 19.000 0.010 0.000 0.816 366 A HN 0.498 nan 8.150 nan 0.000 0.444 367 I N 0.436 120.990 120.570 -0.027 0.000 2.208 367 I HA -0.264 3.904 4.170 -0.005 0.000 0.245 367 I C 2.504 178.558 176.117 -0.105 0.000 1.097 367 I CA 1.823 63.077 61.300 -0.077 0.000 1.363 367 I CB -0.257 37.712 38.000 -0.052 0.000 1.051 367 I HN 0.364 nan 8.210 nan 0.000 0.413 368 V N -1.715 118.174 119.914 -0.041 0.000 2.809 368 V HA -0.211 3.907 4.120 -0.005 0.000 0.256 368 V C 2.043 178.150 176.094 0.021 0.000 1.080 368 V CA 1.222 63.523 62.300 0.002 0.000 1.102 368 V CB -0.829 31.032 31.823 0.063 0.000 0.705 368 V HN 0.453 nan 8.190 nan 0.000 0.475 369 Q N 0.635 120.437 119.800 0.004 0.000 2.020 369 Q HA -0.132 4.205 4.340 -0.005 0.000 0.198 369 Q C 2.462 178.322 176.000 -0.234 0.000 0.974 369 Q CA 1.888 57.655 55.803 -0.060 0.000 0.829 369 Q CB -0.292 28.462 28.738 0.027 0.000 0.894 369 Q HN 0.709 nan 8.270 nan 0.000 0.433 370 E N 0.360 120.460 120.200 -0.168 0.000 2.107 370 E HA -0.091 4.256 4.350 -0.005 0.000 0.191 370 E C 1.876 178.317 176.600 -0.266 0.000 0.982 370 E CA 0.645 56.945 56.400 -0.167 0.000 0.809 370 E CB -0.080 29.589 29.700 -0.051 0.000 0.756 370 E HN 0.325 nan 8.360 nan 0.000 0.459 371 I N 0.456 120.816 120.570 -0.350 0.000 2.333 371 I HA 0.052 4.219 4.170 -0.005 0.000 0.246 371 I C 1.889 177.794 176.117 -0.353 0.000 1.106 371 I CA 1.564 62.592 61.300 -0.452 0.000 1.411 371 I CB -1.299 36.387 38.000 -0.523 0.000 1.082 371 I HN 0.418 nan 8.210 nan 0.000 0.420 372 K N 1.201 121.377 120.400 -0.374 0.000 3.653 372 K HA -0.148 4.170 4.320 -0.005 0.000 0.275 372 K C -2.477 174.041 176.600 -0.137 0.000 0.962 372 K CA 0.762 56.754 56.287 -0.492 0.000 0.773 372 K CB -3.142 28.883 32.500 -0.792 0.000 1.463 372 K HN 0.407 nan 8.250 nan 0.000 0.450 373 P HA 0.351 nan 4.420 nan 0.000 0.281 373 P C 1.169 178.488 177.300 0.031 0.000 1.249 373 P CA 0.421 63.519 63.100 -0.004 0.000 0.810 373 P CB 1.600 33.283 31.700 -0.028 0.000 1.008 374 T N -1.230 113.326 114.554 0.005 0.000 3.014 374 T HA 0.249 4.596 4.350 -0.005 0.000 0.263 374 T C 0.717 175.372 174.700 -0.074 0.000 1.078 374 T CA 0.516 62.611 62.100 -0.009 0.000 1.135 374 T CB -0.261 68.603 68.868 -0.006 0.000 0.895 374 T HN 0.565 nan 8.240 nan 0.000 0.480 375 A N 0.707 123.455 122.820 -0.120 0.000 2.414 375 A HA 0.766 5.084 4.320 -0.005 0.000 0.306 375 A C -1.438 175.990 177.584 -0.260 0.000 1.054 375 A CA -0.916 50.978 52.037 -0.240 0.000 0.724 375 A CB 1.645 20.459 19.000 -0.309 0.000 1.267 375 A HN 0.445 nan 8.150 nan 0.000 0.418 376 L N 2.964 123.999 121.223 -0.314 0.000 2.349 376 L HA 0.736 5.073 4.340 -0.005 0.000 0.278 376 L C -1.390 175.346 176.870 -0.223 0.000 0.996 376 L CA -0.186 54.478 54.840 -0.294 0.000 0.825 376 L CB 1.031 42.858 42.059 -0.386 0.000 1.243 376 L HN 0.566 nan 8.230 nan 0.000 0.412 377 I N 5.136 125.587 120.570 -0.199 0.000 2.420 377 I HA 0.453 4.620 4.170 -0.005 0.000 0.282 377 I C 0.546 176.791 176.117 0.215 0.000 1.019 377 I CA -0.581 60.698 61.300 -0.035 0.000 1.130 377 I CB 1.737 39.509 38.000 -0.380 0.000 1.262 377 I HN 0.775 nan 8.210 nan 0.000 0.454 378 G N 4.914 113.989 108.800 0.458 0.000 2.327 378 G HA2 0.453 4.411 3.960 -0.005 0.000 0.302 378 G HA3 0.453 4.411 3.960 -0.005 0.000 0.302 378 G C 0.550 175.549 174.900 0.165 0.000 1.113 378 G CA -0.282 45.005 45.100 0.311 0.000 0.921 378 G HN 0.601 nan 8.290 nan 0.000 0.425 379 V N -0.307 119.717 119.914 0.182 0.000 3.337 379 V HA 0.631 4.748 4.120 -0.005 0.000 0.307 379 V C 0.951 177.105 176.094 0.100 0.000 1.505 379 V CA 0.164 62.548 62.300 0.140 0.000 1.072 379 V CB -0.240 31.699 31.823 0.192 0.000 0.929 379 V HN 0.845 nan 8.190 nan 0.000 0.455 380 A N 1.120 123.998 122.820 0.096 0.000 2.362 380 A HA 0.798 5.115 4.320 -0.005 0.000 0.276 380 A C 0.914 178.515 177.584 0.028 0.000 1.153 380 A CA 0.310 52.385 52.037 0.065 0.000 0.813 380 A CB 0.754 19.800 19.000 0.077 0.000 1.081 380 A HN 1.348 nan 8.150 nan 0.000 0.507 381 A N 3.361 126.190 122.820 0.016 0.000 2.958 381 A HA 0.404 4.721 4.320 -0.005 0.000 0.247 381 A C 0.448 178.027 177.584 -0.009 0.000 1.679 381 A CA 0.019 52.054 52.037 -0.004 0.000 1.345 381 A CB -1.175 17.822 19.000 -0.006 0.000 1.013 381 A HN 1.250 nan 8.150 nan 0.000 0.641 382 I N -1.002 119.562 120.570 -0.011 0.000 2.359 382 I HA 0.671 4.838 4.170 -0.005 0.000 0.284 382 I C 0.316 176.414 176.117 -0.032 0.000 1.018 382 I CA -0.674 60.621 61.300 -0.008 0.000 1.173 382 I CB 0.995 39.004 38.000 0.015 0.000 1.326 382 I HN 0.186 nan 8.210 nan 0.000 0.462 383 G N 3.995 112.778 108.800 -0.030 0.000 2.406 383 G HA2 0.448 4.405 3.960 -0.005 0.000 0.251 383 G HA3 0.448 4.405 3.960 -0.005 0.000 0.251 383 G C 0.880 175.762 174.900 -0.029 0.000 1.271 383 G CA 0.186 45.262 45.100 -0.041 0.000 0.859 383 G HN 1.566 nan 8.290 nan 0.000 0.540 384 G N 0.885 109.659 108.800 -0.043 0.000 2.225 384 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.254 384 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.254 384 G C 1.596 176.529 174.900 0.055 0.000 0.988 384 G CA 1.148 46.247 45.100 -0.001 0.000 0.625 384 G HN 1.786 nan 8.290 nan 0.000 0.527 385 A N -0.119 122.733 122.820 0.052 0.000 2.009 385 A HA 0.130 4.448 4.320 -0.005 0.000 0.222 385 A C 1.074 178.877 177.584 0.365 0.000 1.175 385 A CA 1.726 53.864 52.037 0.170 0.000 0.651 385 A CB -0.463 18.636 19.000 0.165 0.000 0.815 385 A HN 0.784 nan 8.150 nan 0.000 0.459 386 F N 1.682 121.642 119.950 0.017 0.000 2.566 386 F HA 0.291 4.815 4.527 -0.004 0.000 0.349 386 F C 1.154 176.943 175.800 -0.018 0.000 1.245 386 F CA -0.861 57.142 58.000 0.005 0.000 1.169 386 F CB -0.798 38.213 39.000 0.018 0.000 1.470 386 F HN 0.198 nan 8.300 nan 0.000 0.634 387 S N -0.034 115.746 115.700 0.134 0.000 2.669 387 S HA 0.496 4.963 4.470 -0.005 0.000 0.270 387 S C 1.370 175.978 174.600 0.013 0.000 1.225 387 S CA -0.119 58.116 58.200 0.058 0.000 0.991 387 S CB 1.161 64.385 63.200 0.042 0.000 0.987 387 S HN 0.556 nan 8.310 nan 0.000 0.552 388 E N 0.430 120.627 120.200 -0.005 0.000 2.114 388 E HA -0.266 4.081 4.350 -0.005 0.000 0.199 388 E C 1.979 178.554 176.600 -0.041 0.000 1.008 388 E CA 2.150 58.533 56.400 -0.028 0.000 0.810 388 E CB -1.379 28.305 29.700 -0.025 0.000 0.739 388 E HN 0.764 nan 8.360 nan 0.000 0.456 389 Q N -0.042 119.741 119.800 -0.029 0.000 2.061 389 Q HA -0.065 4.272 4.340 -0.005 0.000 0.204 389 Q C 2.113 178.076 176.000 -0.060 0.000 0.984 389 Q CA 1.945 57.727 55.803 -0.035 0.000 0.846 389 Q CB -0.439 28.291 28.738 -0.013 0.000 0.902 389 Q HN 0.711 nan 8.270 nan 0.000 0.421 390 I N -0.438 120.098 120.570 -0.056 0.000 2.179 390 I HA -0.286 3.882 4.170 -0.005 0.000 0.242 390 I C 2.028 178.050 176.117 -0.159 0.000 1.088 390 I CA 1.002 62.244 61.300 -0.096 0.000 1.357 390 I CB -0.255 37.689 38.000 -0.092 0.000 1.051 390 I HN 0.205 nan 8.210 nan 0.000 0.409 391 L N -0.020 121.125 121.223 -0.130 0.000 2.083 391 L HA -0.209 4.128 4.340 -0.005 0.000 0.209 391 L C 2.780 179.551 176.870 -0.165 0.000 1.083 391 L CA 1.045 55.802 54.840 -0.139 0.000 0.752 391 L CB -0.840 41.168 42.059 -0.086 0.000 0.899 391 L HN 0.027 nan 8.230 nan 0.000 0.433 392 K N -0.500 119.810 120.400 -0.150 0.000 2.026 392 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 392 K C 1.741 178.168 176.600 -0.289 0.000 1.048 392 K CA 1.495 57.683 56.287 -0.165 0.000 0.929 392 K CB -0.655 31.778 32.500 -0.111 0.000 0.713 392 K HN 0.484 nan 8.250 nan 0.000 0.439 393 D N -0.206 119.983 120.400 -0.351 0.000 2.084 393 D HA -0.100 4.537 4.640 -0.005 0.000 0.194 393 D C 2.022 177.502 176.300 -1.367 0.000 0.990 393 D CA 1.324 54.896 54.000 -0.714 0.000 0.826 393 D CB -0.068 40.548 40.800 -0.307 0.000 0.971 393 D HN 0.137 nan 8.370 nan 0.000 0.453 394 M N 0.794 119.965 119.600 -0.714 0.000 2.106 394 M HA -0.148 4.329 4.480 -0.005 0.000 0.259 394 M C 2.356 178.422 176.300 -0.391 0.000 1.068 394 M CA 0.871 55.883 55.300 -0.479 0.000 1.100 394 M CB -1.057 31.388 32.600 -0.258 0.000 1.351 394 M HN -0.064 nan 8.290 nan 0.000 0.404 395 A N -0.529 122.097 122.820 -0.324 0.000 2.119 395 A HA 0.165 4.482 4.320 -0.005 0.000 0.217 395 A C 2.332 179.786 177.584 -0.216 0.000 1.153 395 A CA 1.524 53.438 52.037 -0.204 0.000 0.692 395 A CB -0.576 18.341 19.000 -0.138 0.000 0.799 395 A HN 0.484 nan 8.150 nan 0.000 0.458 396 A N -0.572 122.020 122.820 -0.380 0.000 1.878 396 A HA 0.216 4.533 4.320 -0.005 0.000 0.213 396 A C 1.716 179.262 177.584 -0.064 0.000 1.192 396 A CA 1.195 53.082 52.037 -0.250 0.000 0.619 396 A CB -0.578 18.240 19.000 -0.303 0.000 0.837 396 A HN 0.430 nan 8.150 nan 0.000 0.446 397 F N 0.849 120.778 119.950 -0.035 0.000 2.325 397 F HA 0.104 4.629 4.527 -0.005 0.000 0.299 397 F C 0.281 176.063 175.800 -0.030 0.000 1.090 397 F CA -0.234 57.745 58.000 -0.035 0.000 1.392 397 F CB -0.704 38.267 39.000 -0.048 0.000 1.053 397 F HN 0.098 nan 8.300 nan 0.000 0.521 398 N N 0.393 119.144 118.700 0.085 0.000 2.296 398 N HA 0.090 4.828 4.740 -0.005 0.000 0.294 398 N C 0.919 176.434 175.510 0.008 0.000 1.033 398 N CA -0.292 52.784 53.050 0.044 0.000 0.839 398 N CB 2.122 40.623 38.487 0.024 0.000 1.395 398 N HN -0.142 nan 8.380 nan 0.000 0.479 399 E N 2.086 122.295 120.200 0.015 0.000 2.058 399 E HA -0.101 4.246 4.350 -0.005 0.000 0.194 399 E C -0.336 176.267 176.600 0.006 0.000 0.997 399 E CA 1.698 58.103 56.400 0.008 0.000 0.801 399 E CB 0.343 30.050 29.700 0.012 0.000 0.746 399 E HN 0.419 nan 8.360 nan 0.000 0.450 400 R N 0.896 121.403 120.500 0.012 0.000 2.487 400 R HA 0.301 4.638 4.340 -0.005 0.000 0.288 400 R C -2.421 173.887 176.300 0.013 0.000 1.394 400 R CA -1.736 54.377 56.100 0.021 0.000 1.155 400 R CB 1.704 32.023 30.300 0.032 0.000 1.156 400 R HN 0.163 nan 8.270 nan 0.000 0.553 401 P HA 0.167 nan 4.420 nan 0.000 0.280 401 P C 0.189 177.475 177.300 -0.024 0.000 1.244 401 P CA -0.167 62.916 63.100 -0.028 0.000 0.784 401 P CB 0.885 32.550 31.700 -0.058 0.000 0.913 402 I N 4.326 124.842 120.570 -0.089 0.000 2.441 402 I HA 0.405 4.572 4.170 -0.005 0.000 0.287 402 I C 0.444 176.428 176.117 -0.222 0.000 1.049 402 I CA -0.637 60.561 61.300 -0.169 0.000 1.381 402 I CB -0.315 37.481 38.000 -0.340 0.000 1.409 402 I HN 0.299 nan 8.210 nan 0.000 0.523 403 I N 6.577 127.100 120.570 -0.079 0.000 2.497 403 I HA 0.488 4.656 4.170 -0.005 0.000 0.284 403 I C -1.445 174.859 176.117 0.311 0.000 1.060 403 I CA -0.279 61.063 61.300 0.070 0.000 1.071 403 I CB 1.384 39.523 38.000 0.231 0.000 1.216 403 I HN 0.568 nan 8.210 nan 0.000 0.442 404 F N 4.809 124.821 119.950 0.104 0.000 2.375 404 F HA 0.551 5.076 4.527 -0.004 0.000 0.361 404 F C 0.601 176.497 175.800 0.161 0.000 1.117 404 F CA -1.685 56.311 58.000 -0.006 0.000 1.037 404 F CB 1.735 40.730 39.000 -0.009 0.000 1.192 404 F HN 0.394 nan 8.300 nan 0.000 0.452 405 A N 5.613 128.539 122.820 0.178 0.000 2.582 405 A HA 0.577 4.894 4.320 -0.005 0.000 0.336 405 A C 0.315 177.907 177.584 0.013 0.000 1.445 405 A CA -0.265 51.786 52.037 0.024 0.000 0.997 405 A CB -0.320 18.735 19.000 0.092 0.000 1.148 405 A HN 0.842 nan 8.150 nan 0.000 0.514 406 L N 1.371 122.612 121.223 0.031 0.000 2.728 406 L HA 0.135 4.473 4.340 -0.005 0.000 0.238 406 L C 0.622 177.505 176.870 0.022 0.000 1.143 406 L CA -0.024 54.831 54.840 0.025 0.000 0.937 406 L CB 0.203 42.294 42.059 0.054 0.000 1.225 406 L HN 0.495 nan 8.230 nan 0.000 0.507 407 S N 1.287 116.989 115.700 0.004 0.000 2.510 407 S HA 0.208 4.676 4.470 -0.005 0.000 0.279 407 S C 0.124 174.719 174.600 -0.008 0.000 1.284 407 S CA -0.216 57.983 58.200 -0.002 0.000 1.059 407 S CB 0.317 63.504 63.200 -0.022 0.000 0.901 407 S HN 0.243 nan 8.310 nan 0.000 0.491 408 N N 3.811 122.497 118.700 -0.023 0.000 2.361 408 N HA 0.501 5.238 4.740 -0.005 0.000 0.302 408 N C -2.550 172.922 175.510 -0.064 0.000 1.074 408 N CA -1.504 51.512 53.050 -0.057 0.000 0.850 408 N CB 1.791 40.228 38.487 -0.083 0.000 1.228 408 N HN 0.298 nan 8.380 nan 0.000 0.491 409 P HA 0.184 nan 4.420 nan 0.000 0.293 409 P C 0.509 177.766 177.300 -0.072 0.000 1.304 409 P CA -0.113 62.927 63.100 -0.099 0.000 0.767 409 P CB 0.525 32.160 31.700 -0.108 0.000 1.247 410 T N -0.492 114.005 114.554 -0.095 0.000 2.680 410 T HA -0.203 4.145 4.350 -0.005 0.000 0.268 410 T C 1.820 176.531 174.700 0.018 0.000 1.033 410 T CA 2.558 64.615 62.100 -0.072 0.000 1.152 410 T CB -1.233 67.546 68.868 -0.148 0.000 0.859 410 T HN 0.660 nan 8.240 nan 0.000 0.452 411 S N 0.775 116.470 115.700 -0.010 0.000 2.507 411 S HA -0.010 4.457 4.470 -0.005 0.000 0.235 411 S C 1.687 176.289 174.600 0.002 0.000 0.988 411 S CA 0.520 58.722 58.200 0.004 0.000 0.944 411 S CB -0.165 63.023 63.200 -0.019 0.000 0.762 411 S HN 0.259 nan 8.310 nan 0.000 0.526 412 K N 1.400 121.797 120.400 -0.006 0.000 2.374 412 K HA 0.427 4.744 4.320 -0.005 0.000 0.196 412 K C 0.721 177.315 176.600 -0.010 0.000 1.023 412 K CA 0.390 56.669 56.287 -0.013 0.000 1.103 412 K CB -0.030 32.456 32.500 -0.024 0.000 0.848 412 K HN 0.500 nan 8.250 nan 0.000 0.528 413 A N 1.525 124.365 122.820 0.032 0.000 2.540 413 A HA -0.011 4.307 4.320 -0.005 0.000 0.239 413 A C 0.864 178.408 177.584 -0.067 0.000 1.061 413 A CA 0.094 52.163 52.037 0.053 0.000 0.758 413 A CB 0.252 19.414 19.000 0.270 0.000 0.991 413 A HN 0.134 nan 8.150 nan 0.000 0.502 414 E N -0.132 119.927 120.200 -0.235 0.000 2.268 414 E HA 0.036 4.384 4.350 -0.005 0.000 0.195 414 E C 0.536 176.892 176.600 -0.406 0.000 0.995 414 E CA 1.552 57.619 56.400 -0.554 0.000 0.836 414 E CB -0.321 28.517 29.700 -1.436 0.000 0.763 414 E HN 0.979 nan 8.360 nan 0.000 0.491 415 C N -2.939 116.247 119.300 -0.190 0.000 3.045 415 C HA 0.547 5.005 4.460 -0.005 0.000 0.338 415 C C -0.067 174.767 174.990 -0.260 0.000 1.267 415 C CA -1.035 57.908 59.018 -0.126 0.000 1.177 415 C CB 0.648 28.360 27.740 -0.047 0.000 1.380 415 C HN 0.179 nan 8.230 nan 0.000 0.469 416 S N 1.532 116.941 115.700 -0.485 0.000 2.614 416 S HA 0.609 5.076 4.470 -0.005 0.000 0.265 416 S C 1.231 175.099 174.600 -1.221 0.000 1.303 416 S CA 0.335 57.888 58.200 -1.080 0.000 1.000 416 S CB 1.329 64.137 63.200 -0.654 0.000 0.935 416 S HN 2.442 nan 8.310 nan 0.000 0.551 417 A N 1.494 123.466 122.820 -1.414 0.000 1.902 417 A HA 0.084 4.402 4.320 -0.005 0.000 0.217 417 A C 2.400 179.544 177.584 -0.733 0.000 1.181 417 A CA 1.903 53.284 52.037 -1.094 0.000 0.623 417 A CB -1.984 16.822 19.000 -0.322 0.000 0.818 417 A HN 1.246 nan 8.150 nan 0.000 0.443 418 E N -0.514 119.430 120.200 -0.427 0.000 2.153 418 E HA -0.226 4.121 4.350 -0.005 0.000 0.194 418 E C 1.936 178.404 176.600 -0.221 0.000 0.988 418 E CA 1.795 58.074 56.400 -0.201 0.000 0.811 418 E CB -0.637 28.996 29.700 -0.112 0.000 0.746 418 E HN 0.782 nan 8.360 nan 0.000 0.466 419 Q N -0.382 119.222 119.800 -0.326 0.000 1.941 419 Q HA -0.077 4.261 4.340 -0.005 0.000 0.201 419 Q C 2.369 178.211 176.000 -0.263 0.000 0.982 419 Q CA 1.942 57.594 55.803 -0.252 0.000 0.839 419 Q CB -1.107 27.483 28.738 -0.247 0.000 0.904 419 Q HN 0.615 nan 8.270 nan 0.000 0.427 420 C N -0.081 118.956 119.300 -0.438 0.000 2.353 420 C HA -0.264 4.193 4.460 -0.005 0.000 0.272 420 C C 2.524 177.369 174.990 -0.241 0.000 1.165 420 C CA 1.601 60.360 59.018 -0.431 0.000 1.786 420 C CB -1.301 25.877 27.740 -0.938 0.000 2.071 420 C HN 0.732 nan 8.230 nan 0.000 0.451 421 Y N 0.686 120.865 120.300 -0.202 0.000 2.263 421 Y HA -0.057 4.490 4.550 -0.005 0.000 0.292 421 Y C 2.697 178.544 175.900 -0.088 0.000 1.130 421 Y CA 1.356 59.387 58.100 -0.114 0.000 1.179 421 Y CB -0.488 37.911 38.460 -0.101 0.000 0.998 421 Y HN 0.409 nan 8.280 nan 0.000 0.532 422 K N 0.906 121.334 120.400 0.047 0.000 1.991 422 K HA -0.169 4.148 4.320 -0.005 0.000 0.212 422 K C 1.493 178.087 176.600 -0.009 0.000 1.049 422 K CA 2.062 58.353 56.287 0.007 0.000 0.932 422 K CB -1.253 31.233 32.500 -0.023 0.000 0.717 422 K HN 0.239 nan 8.250 nan 0.000 0.441 423 I N 2.265 122.815 120.570 -0.032 0.000 2.546 423 I HA -0.104 4.063 4.170 -0.005 0.000 0.255 423 I C 2.401 178.494 176.117 -0.039 0.000 1.163 423 I CA 2.092 63.367 61.300 -0.042 0.000 1.457 423 I CB -1.419 36.546 38.000 -0.058 0.000 1.092 423 I HN 0.572 nan 8.210 nan 0.000 0.434 424 T N -2.752 111.789 114.554 -0.021 0.000 3.144 424 T HA 0.065 4.412 4.350 -0.005 0.000 0.249 424 T C 0.754 175.458 174.700 0.007 0.000 1.089 424 T CA -0.105 61.987 62.100 -0.013 0.000 0.989 424 T CB -0.342 68.532 68.868 0.010 0.000 0.992 424 T HN 0.084 nan 8.240 nan 0.000 0.540 425 K N 0.394 120.798 120.400 0.007 0.000 3.071 425 K HA -0.157 4.160 4.320 -0.005 0.000 0.262 425 K C 1.560 178.168 176.600 0.013 0.000 0.977 425 K CA 0.950 57.240 56.287 0.005 0.000 0.721 425 K CB -2.560 29.934 32.500 -0.009 0.000 1.293 425 K HN 1.686 nan 8.250 nan 0.000 0.475 426 G N -0.870 107.957 108.800 0.045 0.000 2.205 426 G HA2 -0.423 3.534 3.960 -0.005 0.000 0.261 426 G HA3 -0.423 3.534 3.960 -0.005 0.000 0.261 426 G C 0.904 175.834 174.900 0.048 0.000 0.980 426 G CA 0.678 45.790 45.100 0.020 0.000 0.632 426 G HN 0.602 nan 8.290 nan 0.000 0.533 427 R N 0.648 121.187 120.500 0.064 0.000 2.240 427 R HA 0.488 4.825 4.340 -0.005 0.000 0.203 427 R C 1.676 178.037 176.300 0.102 0.000 1.011 427 R CA 0.615 56.749 56.100 0.057 0.000 1.007 427 R CB 0.095 30.409 30.300 0.023 0.000 0.911 427 R HN 0.629 nan 8.270 nan 0.000 0.468 428 A N 1.681 124.597 122.820 0.159 0.000 2.477 428 A HA 0.398 4.715 4.320 -0.005 0.000 0.246 428 A C 0.330 178.098 177.584 0.306 0.000 1.078 428 A CA -0.020 52.130 52.037 0.189 0.000 0.770 428 A CB -0.168 18.931 19.000 0.164 0.000 1.011 428 A HN 0.267 nan 8.150 nan 0.000 0.494 429 I N 1.840 122.556 120.570 0.245 0.000 2.304 429 I HA 0.684 4.851 4.170 -0.005 0.000 0.291 429 I C -0.550 175.794 176.117 0.379 0.000 1.018 429 I CA -0.574 60.905 61.300 0.299 0.000 1.260 429 I CB -0.113 38.001 38.000 0.190 0.000 1.390 429 I HN 0.739 nan 8.210 nan 0.000 0.475 430 F N 5.635 125.752 119.950 0.279 0.000 2.551 430 F HA 0.886 5.410 4.527 -0.005 0.000 0.316 430 F C 0.052 176.008 175.800 0.260 0.000 1.089 430 F CA -0.868 57.258 58.000 0.210 0.000 0.915 430 F CB 1.834 40.762 39.000 -0.120 0.000 1.186 430 F HN 0.967 nan 8.300 nan 0.000 0.456 431 A N 3.069 125.483 122.820 -0.676 0.000 2.539 431 A HA 0.797 5.114 4.320 -0.005 0.000 0.296 431 A C -1.293 175.734 177.584 -0.928 0.000 1.073 431 A CA -0.145 51.523 52.037 -0.614 0.000 0.700 431 A CB 1.505 20.308 19.000 -0.328 0.000 1.296 431 A HN 1.144 nan 8.150 nan 0.000 0.405 432 S N -0.300 115.151 115.700 -0.414 0.000 2.667 432 S HA 0.720 5.187 4.470 -0.005 0.000 0.292 432 S C 0.813 175.381 174.600 -0.055 0.000 1.126 432 S CA 0.012 58.133 58.200 -0.133 0.000 0.881 432 S CB 1.323 64.746 63.200 0.373 0.000 1.132 432 S HN 1.715 nan 8.310 nan 0.000 0.492 433 G N 0.492 109.289 108.800 -0.005 0.000 2.411 433 G HA2 0.238 4.195 3.960 -0.005 0.000 0.213 433 G HA3 0.238 4.195 3.960 -0.005 0.000 0.213 433 G C 0.260 175.136 174.900 -0.041 0.000 1.166 433 G CA 0.169 45.253 45.100 -0.027 0.000 0.802 433 G HN 0.714 nan 8.290 nan 0.000 0.533 434 S N 1.492 117.150 115.700 -0.069 0.000 2.549 434 S HA 0.552 5.019 4.470 -0.005 0.000 0.297 434 S C -2.689 171.676 174.600 -0.392 0.000 1.115 434 S CA -1.002 57.077 58.200 -0.202 0.000 1.059 434 S CB 2.465 65.526 63.200 -0.232 0.000 1.046 434 S HN 0.073 nan 8.310 nan 0.000 0.506 435 P HA 0.362 nan 4.420 nan 0.000 0.280 435 P C -1.210 175.785 177.300 -0.509 0.000 1.244 435 P CA -0.210 62.740 63.100 -0.250 0.000 0.784 435 P CB 0.264 31.910 31.700 -0.089 0.000 0.913 436 F N 0.454 120.470 119.950 0.110 0.000 2.556 436 F HA 0.316 4.840 4.527 -0.004 0.000 0.327 436 F C 0.994 176.841 175.800 0.079 0.000 1.059 436 F CA -0.667 57.388 58.000 0.091 0.000 0.953 436 F CB 1.221 40.290 39.000 0.114 0.000 1.227 436 F HN 0.141 nan 8.300 nan 0.000 0.478 437 D N 1.927 122.481 120.400 0.257 0.000 2.304 437 D HA 0.219 4.856 4.640 -0.005 0.000 0.247 437 D C -2.314 174.047 176.300 0.101 0.000 1.089 437 D CA -1.041 53.038 54.000 0.132 0.000 0.910 437 D CB 0.755 41.605 40.800 0.084 0.000 1.199 437 D HN 0.045 nan 8.370 nan 0.000 0.426 438 P HA -0.083 nan 4.420 nan 0.000 0.264 438 P C -0.584 176.673 177.300 -0.072 0.000 1.173 438 P CA 0.243 63.250 63.100 -0.155 0.000 0.761 438 P CB 0.508 31.919 31.700 -0.482 0.000 0.794 439 V N 3.369 123.263 119.914 -0.034 0.000 2.495 439 V HA 0.343 4.460 4.120 -0.005 0.000 0.298 439 V C 0.315 176.366 176.094 -0.073 0.000 1.031 439 V CA -0.347 61.955 62.300 0.004 0.000 0.871 439 V CB 1.968 33.886 31.823 0.158 0.000 0.988 439 V HN 0.450 nan 8.190 nan 0.000 0.432 440 T N 6.189 120.709 114.554 -0.057 0.000 2.795 440 T HA 0.660 5.007 4.350 -0.005 0.000 0.282 440 T C -0.196 174.475 174.700 -0.048 0.000 0.980 440 T CA -0.256 61.809 62.100 -0.060 0.000 1.012 440 T CB 0.783 69.626 68.868 -0.042 0.000 0.936 440 T HN 0.378 nan 8.240 nan 0.000 0.457 441 L N 4.546 125.732 121.223 -0.061 0.000 2.375 441 L HA 0.372 4.710 4.340 -0.005 0.000 0.268 441 L C -1.228 175.622 176.870 -0.034 0.000 1.058 441 L CA -2.451 52.357 54.840 -0.054 0.000 0.803 441 L CB 0.442 42.449 42.059 -0.087 0.000 1.212 441 L HN 0.339 nan 8.230 nan 0.000 0.451 442 P HA -0.282 nan 4.420 nan 0.000 0.222 442 P C 1.188 178.476 177.300 -0.020 0.000 1.157 442 P CA 1.711 64.799 63.100 -0.019 0.000 0.905 442 P CB 0.010 31.700 31.700 -0.016 0.000 0.792 443 N N -1.095 117.590 118.700 -0.025 0.000 2.096 443 N HA -0.211 4.527 4.740 -0.005 0.000 0.195 443 N C 1.477 176.976 175.510 -0.018 0.000 1.017 443 N CA 2.765 55.801 53.050 -0.023 0.000 0.870 443 N CB -0.883 37.584 38.487 -0.032 0.000 1.024 443 N HN 0.305 nan 8.380 nan 0.000 0.434 444 G N -3.290 105.497 108.800 -0.021 0.000 2.284 444 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.230 444 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.230 444 G C 0.287 175.180 174.900 -0.011 0.000 1.021 444 G CA 0.879 45.971 45.100 -0.014 0.000 0.619 444 G HN 0.888 nan 8.290 nan 0.000 0.510 445 Q N 0.917 120.707 119.800 -0.016 0.000 2.297 445 Q HA 0.600 4.937 4.340 -0.005 0.000 0.267 445 Q C 0.621 176.604 176.000 -0.029 0.000 1.006 445 Q CA 1.028 56.826 55.803 -0.007 0.000 0.896 445 Q CB -0.026 28.706 28.738 -0.011 0.000 1.186 445 Q HN 1.912 nan 8.270 nan 0.000 0.392 446 T N 0.445 115.000 114.554 0.001 0.000 2.799 446 T HA 0.710 5.057 4.350 -0.005 0.000 0.286 446 T C -0.067 174.613 174.700 -0.033 0.000 0.973 446 T CA -0.664 61.400 62.100 -0.059 0.000 1.035 446 T CB 0.279 69.090 68.868 -0.096 0.000 0.932 446 T HN 0.562 nan 8.240 nan 0.000 0.469 447 L N 2.961 124.103 121.223 -0.136 0.000 2.334 447 L HA 0.457 4.794 4.340 -0.005 0.000 0.275 447 L C -0.824 176.027 176.870 -0.031 0.000 1.036 447 L CA -1.300 53.523 54.840 -0.029 0.000 0.807 447 L CB 1.091 42.984 42.059 -0.276 0.000 1.231 447 L HN 0.711 nan 8.230 nan 0.000 0.438 448 Y N 2.179 122.564 120.300 0.142 0.000 2.919 448 Y HA 0.271 4.818 4.550 -0.005 0.000 0.341 448 Y C -2.023 174.023 175.900 0.243 0.000 1.045 448 Y CA -2.750 55.453 58.100 0.172 0.000 1.218 448 Y CB 0.331 38.862 38.460 0.117 0.000 1.137 448 Y HN 0.332 nan 8.280 nan 0.000 0.577 449 P HA 0.013 nan 4.420 nan 0.000 0.264 449 P C 0.619 178.136 177.300 0.362 0.000 1.193 449 P CA 0.355 63.737 63.100 0.469 0.000 0.763 449 P CB 1.091 33.121 31.700 0.550 0.000 0.810 450 G N 2.632 111.622 108.800 0.316 0.000 2.476 450 G HA2 0.200 4.157 3.960 -0.005 0.000 0.269 450 G HA3 0.200 4.157 3.960 -0.005 0.000 0.269 450 G C -0.643 174.366 174.900 0.182 0.000 1.195 450 G CA -0.429 44.845 45.100 0.290 0.000 0.843 450 G HN 0.571 nan 8.290 nan 0.000 0.545 451 Q N 1.041 120.900 119.800 0.098 0.000 2.465 451 Q HA 0.378 4.715 4.340 -0.005 0.000 0.237 451 Q C 0.602 176.385 176.000 -0.362 0.000 1.051 451 Q CA -0.715 55.069 55.803 -0.033 0.000 0.874 451 Q CB 0.431 29.205 28.738 0.061 0.000 1.207 451 Q HN 0.581 nan 8.270 nan 0.000 0.508 452 G N 4.440 112.945 108.800 -0.493 0.000 2.734 452 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.287 452 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.287 452 G C -0.348 174.381 174.900 -0.286 0.000 0.728 452 G CA -0.103 44.585 45.100 -0.686 0.000 1.999 452 G HN 0.578 nan 8.290 nan 0.000 0.535 453 N N 1.293 119.892 118.700 -0.168 0.000 2.229 453 N HA 0.098 4.835 4.740 -0.005 0.000 0.298 453 N C 0.738 176.331 175.510 0.140 0.000 1.114 453 N CA -0.772 52.308 53.050 0.050 0.000 0.776 453 N CB 1.410 39.971 38.487 0.123 0.000 1.501 453 N HN 0.072 nan 8.380 nan 0.000 0.474 454 N N 0.363 119.206 118.700 0.239 0.000 2.247 454 N HA -0.192 4.545 4.740 -0.005 0.000 0.189 454 N C 1.421 176.963 175.510 0.052 0.000 1.009 454 N CA 1.740 54.989 53.050 0.332 0.000 0.872 454 N CB -0.163 38.684 38.487 0.601 0.000 0.980 454 N HN 0.581 nan 8.380 nan 0.000 0.436 455 S N -0.830 114.787 115.700 -0.139 0.000 2.469 455 S HA -0.122 4.345 4.470 -0.005 0.000 0.238 455 S C 1.566 175.795 174.600 -0.619 0.000 0.998 455 S CA 0.561 58.301 58.200 -0.766 0.000 0.957 455 S CB -0.656 62.225 63.200 -0.532 0.000 0.764 455 S HN 0.417 nan 8.310 nan 0.000 0.514 456 Y N 1.048 121.175 120.300 -0.287 0.000 2.497 456 Y HA 0.040 4.588 4.550 -0.004 0.000 0.292 456 Y C 2.143 177.939 175.900 -0.173 0.000 1.137 456 Y CA 0.543 58.526 58.100 -0.194 0.000 1.285 456 Y CB 0.024 38.415 38.460 -0.114 0.000 0.991 456 Y HN 0.173 nan 8.280 nan 0.000 0.556 457 V N -1.703 118.173 119.914 -0.064 0.000 2.840 457 V HA -0.127 3.990 4.120 -0.005 0.000 0.234 457 V C 1.759 177.841 176.094 -0.020 0.000 1.159 457 V CA 0.783 63.099 62.300 0.027 0.000 1.194 457 V CB -0.707 31.236 31.823 0.200 0.000 0.971 457 V HN 0.321 nan 8.190 nan 0.000 0.494 458 F N 1.452 121.475 119.950 0.122 0.000 2.171 458 F HA 0.060 4.584 4.527 -0.005 0.000 0.300 458 F C -0.247 175.466 175.800 -0.144 0.000 1.090 458 F CA 0.978 59.049 58.000 0.118 0.000 1.293 458 F CB -2.701 36.519 39.000 0.367 0.000 1.013 458 F HN 0.251 nan 8.300 nan 0.000 0.486 459 P HA -0.036 nan 4.420 nan 0.000 0.215 459 P C 2.102 179.242 177.300 -0.266 0.000 1.157 459 P CA 2.290 65.183 63.100 -0.346 0.000 0.863 459 P CB -0.430 31.064 31.700 -0.344 0.000 0.787 460 G N -0.419 108.259 108.800 -0.204 0.000 2.408 460 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.217 460 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.217 460 G C 1.656 176.463 174.900 -0.156 0.000 1.150 460 G CA 0.587 45.597 45.100 -0.150 0.000 0.776 460 G HN 0.149 nan 8.290 nan 0.000 0.542 461 V N 1.428 121.239 119.914 -0.173 0.000 2.307 461 V HA -0.102 4.015 4.120 -0.005 0.000 0.245 461 V C 3.316 179.298 176.094 -0.187 0.000 1.045 461 V CA 2.040 64.199 62.300 -0.235 0.000 1.024 461 V CB -0.720 30.883 31.823 -0.367 0.000 0.651 461 V HN 0.461 nan 8.190 nan 0.000 0.449 462 A N -0.325 122.399 122.820 -0.161 0.000 1.933 462 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 462 A C 2.143 179.659 177.584 -0.114 0.000 1.175 462 A CA 2.023 53.990 52.037 -0.117 0.000 0.628 462 A CB -0.523 18.311 19.000 -0.277 0.000 0.814 462 A HN 0.480 nan 8.150 nan 0.000 0.444 463 L N -0.024 121.107 121.223 -0.153 0.000 2.027 463 L HA 0.022 4.360 4.340 -0.005 0.000 0.206 463 L C 2.364 179.181 176.870 -0.088 0.000 1.074 463 L CA 2.434 57.203 54.840 -0.117 0.000 0.745 463 L CB -1.033 40.948 42.059 -0.129 0.000 0.898 463 L HN 0.265 nan 8.230 nan 0.000 0.433 464 G N -0.887 107.858 108.800 -0.093 0.000 2.421 464 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.216 464 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.216 464 G C 1.505 176.371 174.900 -0.058 0.000 1.171 464 G CA 1.082 46.141 45.100 -0.068 0.000 0.775 464 G HN 0.323 nan 8.290 nan 0.000 0.543 465 V N 0.385 120.252 119.914 -0.078 0.000 2.261 465 V HA -0.165 3.952 4.120 -0.005 0.000 0.246 465 V C 3.043 179.126 176.094 -0.018 0.000 1.047 465 V CA 1.576 63.840 62.300 -0.060 0.000 1.015 465 V CB -0.434 31.357 31.823 -0.053 0.000 0.642 465 V HN 0.233 nan 8.190 nan 0.000 0.446 466 V N 0.147 120.059 119.914 -0.004 0.000 2.490 466 V HA -0.225 3.892 4.120 -0.005 0.000 0.250 466 V C 2.634 178.745 176.094 0.030 0.000 1.061 466 V CA 1.818 64.128 62.300 0.018 0.000 1.064 466 V CB -0.989 30.845 31.823 0.019 0.000 0.670 466 V HN 0.562 nan 8.190 nan 0.000 0.461 467 A N 0.050 122.885 122.820 0.024 0.000 1.902 467 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 467 A C 2.164 179.920 177.584 0.287 0.000 1.181 467 A CA 2.027 54.116 52.037 0.086 0.000 0.623 467 A CB -0.782 18.213 19.000 -0.008 0.000 0.818 467 A HN 0.800 nan 8.150 nan 0.000 0.443 468 C N -3.071 116.313 119.300 0.140 0.000 2.906 468 C HA 0.589 5.046 4.460 -0.005 0.000 0.274 468 C C 1.583 176.511 174.990 -0.104 0.000 1.257 468 C CA -0.071 58.929 59.018 -0.030 0.000 1.695 468 C CB -0.686 26.870 27.740 -0.307 0.000 1.958 468 C HN 1.713 nan 8.230 nan 0.000 0.619 469 G N 1.522 110.311 108.800 -0.019 0.000 2.182 469 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.248 469 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.248 469 G C -0.129 174.758 174.900 -0.021 0.000 1.042 469 G CA 0.131 45.228 45.100 -0.004 0.000 0.775 469 G HN 0.713 nan 8.290 nan 0.000 0.501 470 L N -0.115 121.083 121.223 -0.043 0.000 2.559 470 L HA 0.092 4.429 4.340 -0.005 0.000 0.274 470 L C 2.063 178.939 176.870 0.011 0.000 1.205 470 L CA 0.081 54.900 54.840 -0.034 0.000 0.907 470 L CB 0.461 42.489 42.059 -0.052 0.000 1.153 470 L HN 0.197 nan 8.230 nan 0.000 0.490 471 R N 1.352 121.864 120.500 0.020 0.000 2.254 471 R HA 0.123 4.460 4.340 -0.005 0.000 0.195 471 R C -0.004 176.335 176.300 0.065 0.000 0.957 471 R CA 0.322 56.448 56.100 0.042 0.000 1.024 471 R CB 0.094 30.412 30.300 0.029 0.000 0.952 471 R HN 0.681 nan 8.270 nan 0.000 0.484 472 Q N -1.201 118.635 119.800 0.060 0.000 2.345 472 Q HA 0.547 4.884 4.340 -0.005 0.000 0.275 472 Q C -1.374 174.675 176.000 0.081 0.000 1.063 472 Q CA -0.334 55.523 55.803 0.091 0.000 0.819 472 Q CB 2.602 31.387 28.738 0.079 0.000 1.356 472 Q HN 0.170 nan 8.270 nan 0.000 0.418 473 I N 2.227 122.875 120.570 0.131 0.000 2.347 473 I HA 0.289 4.456 4.170 -0.005 0.000 0.283 473 I C 0.133 176.345 176.117 0.159 0.000 1.058 473 I CA -0.535 60.825 61.300 0.100 0.000 1.202 473 I CB 0.975 39.072 38.000 0.163 0.000 1.386 473 I HN 0.623 nan 8.210 nan 0.000 0.475 474 T N -0.272 114.337 114.554 0.091 0.000 2.849 474 T HA 0.173 4.520 4.350 -0.005 0.000 0.284 474 T C 0.858 175.692 174.700 0.223 0.000 1.004 474 T CA -0.690 61.496 62.100 0.144 0.000 1.021 474 T CB 1.357 70.279 68.868 0.090 0.000 1.013 474 T HN 0.381 nan 8.240 nan 0.000 0.527 475 D N 0.342 120.905 120.400 0.271 0.000 2.265 475 D HA -0.101 4.536 4.640 -0.005 0.000 0.208 475 D C 1.815 178.253 176.300 0.230 0.000 0.977 475 D CA 0.888 55.090 54.000 0.336 0.000 0.871 475 D CB -0.234 40.759 40.800 0.322 0.000 0.925 475 D HN 0.598 nan 8.370 nan 0.000 0.485 476 N N 0.461 119.237 118.700 0.128 0.000 2.188 476 N HA -0.107 4.630 4.740 -0.005 0.000 0.184 476 N C 2.057 177.573 175.510 0.009 0.000 1.018 476 N CA 0.787 53.874 53.050 0.062 0.000 0.858 476 N CB 0.029 38.537 38.487 0.036 0.000 0.989 476 N HN 0.322 nan 8.380 nan 0.000 0.426 477 I N -1.635 118.893 120.570 -0.070 0.000 2.546 477 I HA -0.067 4.100 4.170 -0.005 0.000 0.255 477 I C 1.584 177.522 176.117 -0.300 0.000 1.163 477 I CA 1.235 62.404 61.300 -0.218 0.000 1.457 477 I CB -0.577 37.228 38.000 -0.326 0.000 1.092 477 I HN -0.122 nan 8.210 nan 0.000 0.434 478 F N 0.147 120.085 119.950 -0.020 0.000 2.206 478 F HA -0.020 4.504 4.527 -0.005 0.000 0.298 478 F C 2.222 178.032 175.800 0.017 0.000 1.090 478 F CA 1.062 59.057 58.000 -0.008 0.000 1.323 478 F CB -0.480 38.532 39.000 0.019 0.000 1.028 478 F HN 0.171 nan 8.300 nan 0.000 0.492 479 L N 0.483 121.809 121.223 0.172 0.000 2.056 479 L HA -0.154 4.183 4.340 -0.005 0.000 0.207 479 L C 2.567 179.474 176.870 0.061 0.000 1.078 479 L CA 2.518 57.422 54.840 0.106 0.000 0.749 479 L CB -1.475 40.628 42.059 0.074 0.000 0.901 479 L HN 0.300 nan 8.230 nan 0.000 0.433 480 T N -5.288 109.281 114.554 0.024 0.000 2.951 480 T HA -0.117 4.231 4.350 -0.005 0.000 0.268 480 T C 1.755 176.454 174.700 -0.001 0.000 1.073 480 T CA 1.465 63.568 62.100 0.004 0.000 1.134 480 T CB -0.962 67.895 68.868 -0.019 0.000 0.884 480 T HN 0.334 nan 8.240 nan 0.000 0.479 481 T N 2.240 116.787 114.554 -0.012 0.000 2.708 481 T HA 0.094 4.441 4.350 -0.005 0.000 0.266 481 T C 2.508 177.235 174.700 0.046 0.000 1.037 481 T CA 1.284 63.382 62.100 -0.004 0.000 1.146 481 T CB -0.921 67.928 68.868 -0.032 0.000 0.865 481 T HN 0.594 nan 8.240 nan 0.000 0.435 482 A N 1.768 124.637 122.820 0.082 0.000 1.903 482 A HA -0.251 4.066 4.320 -0.005 0.000 0.219 482 A C 2.177 179.793 177.584 0.052 0.000 1.191 482 A CA 2.086 54.177 52.037 0.090 0.000 0.638 482 A CB -0.733 18.332 19.000 0.109 0.000 0.823 482 A HN 0.608 nan 8.150 nan 0.000 0.451 483 E N -0.704 119.520 120.200 0.040 0.000 2.153 483 E HA -0.108 4.239 4.350 -0.005 0.000 0.194 483 E C 1.961 178.570 176.600 0.015 0.000 0.988 483 E CA 1.201 57.615 56.400 0.023 0.000 0.811 483 E CB -0.212 29.500 29.700 0.020 0.000 0.746 483 E HN 0.463 nan 8.360 nan 0.000 0.466 484 V N 1.103 121.026 119.914 0.016 0.000 2.379 484 V HA -0.218 3.899 4.120 -0.005 0.000 0.245 484 V C 2.179 178.285 176.094 0.019 0.000 1.044 484 V CA 1.243 63.551 62.300 0.013 0.000 1.036 484 V CB -0.317 31.510 31.823 0.007 0.000 0.664 484 V HN 0.229 nan 8.190 nan 0.000 0.453 485 I N 0.759 121.345 120.570 0.028 0.000 2.091 485 I HA -0.304 3.864 4.170 -0.005 0.000 0.239 485 I C 2.745 178.856 176.117 -0.010 0.000 1.061 485 I CA 1.830 63.145 61.300 0.026 0.000 1.317 485 I CB -0.685 37.341 38.000 0.045 0.000 1.031 485 I HN 0.285 nan 8.210 nan 0.000 0.401 486 A N -0.135 122.670 122.820 -0.025 0.000 1.892 486 A HA -0.293 4.024 4.320 -0.005 0.000 0.218 486 A C 2.269 179.837 177.584 -0.027 0.000 1.188 486 A CA 2.180 54.184 52.037 -0.056 0.000 0.631 486 A CB -1.003 17.973 19.000 -0.041 0.000 0.822 486 A HN 0.431 nan 8.150 nan 0.000 0.447 487 Q N -1.587 118.209 119.800 -0.006 0.000 2.368 487 Q HA -0.158 4.180 4.340 -0.005 0.000 0.210 487 Q C 2.107 178.115 176.000 0.013 0.000 0.982 487 Q CA 1.702 57.506 55.803 0.002 0.000 0.884 487 Q CB -0.331 28.410 28.738 0.005 0.000 0.933 487 Q HN 0.818 nan 8.270 nan 0.000 0.460 488 Q N -0.898 118.917 119.800 0.024 0.000 2.424 488 Q HA 0.136 4.473 4.340 -0.005 0.000 0.204 488 Q C 0.142 176.200 176.000 0.096 0.000 0.933 488 Q CA 0.090 55.925 55.803 0.053 0.000 0.929 488 Q CB 0.537 29.313 28.738 0.063 0.000 1.037 488 Q HN 0.322 nan 8.270 nan 0.000 0.511 489 V N 1.623 121.579 119.914 0.071 0.000 2.446 489 V HA 0.080 4.197 4.120 -0.005 0.000 0.276 489 V C 0.471 176.626 176.094 0.102 0.000 1.030 489 V CA -0.192 62.189 62.300 0.136 0.000 1.033 489 V CB 0.538 32.371 31.823 0.017 0.000 0.993 489 V HN 0.185 nan 8.190 nan 0.000 0.477 490 S N 3.082 118.838 115.700 0.093 0.000 2.603 490 S HA 0.126 4.594 4.470 -0.005 0.000 0.268 490 S C 0.911 175.404 174.600 -0.178 0.000 1.317 490 S CA -0.441 57.599 58.200 -0.266 0.000 1.012 490 S CB 1.078 63.817 63.200 -0.768 0.000 0.926 490 S HN 0.746 nan 8.310 nan 0.000 0.539 491 D N 1.291 121.607 120.400 -0.140 0.000 2.264 491 D HA -0.011 4.626 4.640 -0.005 0.000 0.208 491 D C 2.006 178.259 176.300 -0.078 0.000 0.966 491 D CA 0.710 54.664 54.000 -0.076 0.000 0.864 491 D CB -0.021 40.746 40.800 -0.056 0.000 0.933 491 D HN 0.415 nan 8.370 nan 0.000 0.499 492 K N -0.436 119.872 120.400 -0.153 0.000 2.026 492 K HA -0.124 4.193 4.320 -0.005 0.000 0.208 492 K C 1.905 178.501 176.600 -0.006 0.000 1.048 492 K CA 1.342 57.567 56.287 -0.104 0.000 0.929 492 K CB -0.668 31.744 32.500 -0.148 0.000 0.713 492 K HN 0.553 nan 8.250 nan 0.000 0.439 493 H N -0.041 119.018 119.070 -0.019 0.000 2.319 493 H HA -0.038 4.515 4.556 -0.005 0.000 0.299 493 H C 2.287 177.624 175.328 0.016 0.000 1.092 493 H CA 1.780 57.822 56.048 -0.011 0.000 1.302 493 H CB -0.130 29.628 29.762 -0.007 0.000 1.373 493 H HN 0.118 nan 8.280 nan 0.000 0.497 494 L N 0.440 121.740 121.223 0.129 0.000 2.042 494 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 494 L C 3.023 179.939 176.870 0.076 0.000 1.076 494 L CA 1.653 56.542 54.840 0.081 0.000 0.749 494 L CB -0.600 41.483 42.059 0.039 0.000 0.893 494 L HN 0.542 nan 8.230 nan 0.000 0.432 495 E N 0.216 120.450 120.200 0.057 0.000 2.204 495 E HA -0.202 4.146 4.350 -0.005 0.000 0.194 495 E C 1.732 178.374 176.600 0.070 0.000 0.989 495 E CA 1.153 57.581 56.400 0.047 0.000 0.824 495 E CB -0.546 29.169 29.700 0.025 0.000 0.756 495 E HN 0.648 nan 8.360 nan 0.000 0.477 496 E N -0.983 119.279 120.200 0.103 0.000 2.511 496 E HA 0.217 4.564 4.350 -0.005 0.000 0.196 496 E C 1.237 177.961 176.600 0.206 0.000 1.066 496 E CA 0.238 56.738 56.400 0.166 0.000 0.871 496 E CB 0.253 30.035 29.700 0.136 0.000 0.863 496 E HN 0.602 nan 8.360 nan 0.000 0.520 497 G N 2.420 111.316 108.800 0.160 0.000 2.143 497 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.249 497 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.249 497 G C 0.081 175.129 174.900 0.246 0.000 0.981 497 G CA -0.101 45.119 45.100 0.200 0.000 0.665 497 G HN 0.198 nan 8.290 nan 0.000 0.528 498 R N -0.239 120.382 120.500 0.202 0.000 2.267 498 R HA 0.535 4.872 4.340 -0.005 0.000 0.319 498 R C 1.131 177.483 176.300 0.086 0.000 1.067 498 R CA -0.432 55.770 56.100 0.170 0.000 0.936 498 R CB 0.673 31.042 30.300 0.115 0.000 1.006 498 R HN 0.240 nan 8.270 nan 0.000 0.452 499 L N 2.913 124.151 121.223 0.026 0.000 2.607 499 L HA 0.203 4.540 4.340 -0.005 0.000 0.228 499 L C -0.438 176.040 176.870 -0.654 0.000 1.123 499 L CA 0.269 54.953 54.840 -0.260 0.000 0.890 499 L CB 0.141 42.005 42.059 -0.326 0.000 1.103 499 L HN 0.558 nan 8.230 nan 0.000 0.468 500 Y N -1.669 118.553 120.300 -0.130 0.000 2.609 500 Y HA 0.472 5.020 4.550 -0.005 0.000 0.342 500 Y C -2.382 173.413 175.900 -0.175 0.000 1.058 500 Y CA -3.109 54.817 58.100 -0.291 0.000 1.055 500 Y CB 0.634 38.704 38.460 -0.650 0.000 1.292 500 Y HN -0.246 nan 8.280 nan 0.000 0.476 501 P HA 0.143 nan 4.420 nan 0.000 0.271 501 P C -2.618 174.736 177.300 0.089 0.000 1.218 501 P CA -1.159 61.944 63.100 0.005 0.000 0.780 501 P CB 0.004 31.767 31.700 0.105 0.000 0.901 502 P HA -0.032 nan 4.420 nan 0.000 0.261 502 P C 1.045 178.383 177.300 0.064 0.000 1.173 502 P CA 0.527 63.608 63.100 -0.030 0.000 0.760 502 P CB 0.190 31.813 31.700 -0.128 0.000 0.783 503 L N 2.567 123.831 121.223 0.067 0.000 2.089 503 L HA -0.345 3.993 4.340 -0.005 0.000 0.213 503 L C 2.704 179.542 176.870 -0.055 0.000 1.079 503 L CA 2.379 57.198 54.840 -0.036 0.000 0.758 503 L CB -1.488 40.548 42.059 -0.038 0.000 0.891 503 L HN 0.504 nan 8.230 nan 0.000 0.433 504 N N -0.279 118.408 118.700 -0.021 0.000 2.334 504 N HA -0.227 4.510 4.740 -0.005 0.000 0.187 504 N C 1.737 177.234 175.510 -0.021 0.000 1.016 504 N CA 1.912 54.950 53.050 -0.020 0.000 0.879 504 N CB -0.975 37.506 38.487 -0.010 0.000 0.965 504 N HN 0.617 nan 8.380 nan 0.000 0.438 505 T N -2.556 111.993 114.554 -0.009 0.000 3.105 505 T HA 0.165 4.512 4.350 -0.005 0.000 0.253 505 T C 1.991 176.688 174.700 -0.006 0.000 1.047 505 T CA 0.803 62.906 62.100 0.004 0.000 0.944 505 T CB -1.121 67.768 68.868 0.035 0.000 1.016 505 T HN 0.771 nan 8.240 nan 0.000 0.544 506 I N -0.252 120.284 120.570 -0.057 0.000 2.315 506 I HA -0.076 4.091 4.170 -0.005 0.000 0.251 506 I C 2.648 178.718 176.117 -0.079 0.000 1.125 506 I CA 0.665 61.906 61.300 -0.099 0.000 1.392 506 I CB -1.651 36.198 38.000 -0.252 0.000 1.065 506 I HN 0.322 nan 8.210 nan 0.000 0.424 507 R N 1.125 121.585 120.500 -0.068 0.000 2.096 507 R HA -0.246 4.092 4.340 -0.005 0.000 0.240 507 R C 2.136 178.412 176.300 -0.040 0.000 1.139 507 R CA 2.372 58.437 56.100 -0.057 0.000 0.952 507 R CB -1.315 28.957 30.300 -0.045 0.000 0.854 507 R HN 0.696 nan 8.270 nan 0.000 0.436 508 D N 0.092 120.479 120.400 -0.021 0.000 2.123 508 D HA -0.074 4.563 4.640 -0.005 0.000 0.200 508 D C 1.965 178.267 176.300 0.003 0.000 0.976 508 D CA 0.666 54.662 54.000 -0.007 0.000 0.831 508 D CB 0.164 40.968 40.800 0.007 0.000 0.974 508 D HN -0.077 nan 8.370 nan 0.000 0.469 509 V N 0.178 120.104 119.914 0.021 0.000 2.252 509 V HA -0.275 3.843 4.120 -0.005 0.000 0.249 509 V C 2.578 178.676 176.094 0.007 0.000 1.056 509 V CA 2.024 64.351 62.300 0.044 0.000 1.022 509 V CB -0.787 31.107 31.823 0.120 0.000 0.641 509 V HN 0.214 nan 8.190 nan 0.000 0.445 510 S N -0.102 115.579 115.700 -0.031 0.000 2.370 510 S HA -0.211 4.256 4.470 -0.005 0.000 0.226 510 S C 1.865 176.431 174.600 -0.057 0.000 1.033 510 S CA 1.880 60.040 58.200 -0.067 0.000 1.011 510 S CB -0.492 62.644 63.200 -0.106 0.000 0.852 510 S HN 0.446 nan 8.310 nan 0.000 0.457 511 L N 1.891 123.087 121.223 -0.044 0.000 1.989 511 L HA -0.056 4.281 4.340 -0.005 0.000 0.211 511 L C 1.994 178.851 176.870 -0.021 0.000 1.071 511 L CA 1.928 56.746 54.840 -0.036 0.000 0.749 511 L CB -0.826 41.216 42.059 -0.028 0.000 0.890 511 L HN -0.003 nan 8.230 nan 0.000 0.431 512 K N -0.164 120.230 120.400 -0.010 0.000 2.074 512 K HA -0.124 4.193 4.320 -0.005 0.000 0.209 512 K C 2.034 178.628 176.600 -0.009 0.000 1.048 512 K CA 2.031 58.317 56.287 -0.001 0.000 0.926 512 K CB -0.485 32.021 32.500 0.010 0.000 0.713 512 K HN 0.434 nan 8.250 nan 0.000 0.444 513 I N -0.276 120.282 120.570 -0.020 0.000 2.226 513 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 513 I C 2.125 178.210 176.117 -0.052 0.000 1.100 513 I CA 1.310 62.587 61.300 -0.037 0.000 1.374 513 I CB -0.266 37.705 38.000 -0.048 0.000 1.057 513 I HN 0.149 nan 8.210 nan 0.000 0.413 514 A N 0.214 123.003 122.820 -0.052 0.000 1.968 514 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 514 A C 2.151 179.729 177.584 -0.011 0.000 1.169 514 A CA 1.120 53.128 52.037 -0.050 0.000 0.638 514 A CB -0.439 18.524 19.000 -0.061 0.000 0.812 514 A HN 0.400 nan 8.150 nan 0.000 0.446 515 E N -0.197 120.004 120.200 0.002 0.000 2.049 515 E HA -0.272 4.075 4.350 -0.005 0.000 0.198 515 E C 2.074 178.690 176.600 0.026 0.000 1.007 515 E CA 1.609 58.028 56.400 0.031 0.000 0.809 515 E CB -0.145 29.570 29.700 0.024 0.000 0.749 515 E HN 0.454 nan 8.360 nan 0.000 0.450 516 K N 1.380 121.782 120.400 0.002 0.000 2.057 516 K HA -0.130 4.188 4.320 -0.005 0.000 0.207 516 K C 1.836 178.425 176.600 -0.019 0.000 1.049 516 K CA 1.221 57.505 56.287 -0.005 0.000 0.931 516 K CB -0.411 32.080 32.500 -0.015 0.000 0.714 516 K HN 0.106 nan 8.250 nan 0.000 0.440 517 I N -0.173 120.371 120.570 -0.043 0.000 2.226 517 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 517 I C 2.030 178.110 176.117 -0.062 0.000 1.100 517 I CA 0.970 62.227 61.300 -0.072 0.000 1.374 517 I CB -0.172 37.763 38.000 -0.107 0.000 1.057 517 I HN -0.054 nan 8.210 nan 0.000 0.413 518 V N 0.657 120.563 119.914 -0.014 0.000 2.379 518 V HA -0.244 3.873 4.120 -0.005 0.000 0.245 518 V C 2.399 178.530 176.094 0.062 0.000 1.044 518 V CA 1.696 64.004 62.300 0.013 0.000 1.036 518 V CB -0.627 31.300 31.823 0.174 0.000 0.664 518 V HN 0.352 nan 8.190 nan 0.000 0.453 519 K N 0.145 120.597 120.400 0.085 0.000 2.020 519 K HA -0.230 4.087 4.320 -0.005 0.000 0.212 519 K C 1.925 178.563 176.600 0.063 0.000 1.050 519 K CA 2.096 58.440 56.287 0.094 0.000 0.929 519 K CB -0.382 32.152 32.500 0.056 0.000 0.714 519 K HN 0.430 nan 8.250 nan 0.000 0.443 520 D N 0.343 120.751 120.400 0.013 0.000 2.144 520 D HA -0.127 4.510 4.640 -0.005 0.000 0.199 520 D C 1.810 178.092 176.300 -0.030 0.000 0.984 520 D CA 1.291 55.288 54.000 -0.004 0.000 0.834 520 D CB -0.303 40.485 40.800 -0.020 0.000 0.955 520 D HN 0.249 nan 8.370 nan 0.000 0.465 521 A N 0.178 122.939 122.820 -0.098 0.000 1.883 521 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 521 A C 2.005 179.466 177.584 -0.205 0.000 1.186 521 A CA 1.260 53.175 52.037 -0.203 0.000 0.624 521 A CB -1.029 17.754 19.000 -0.362 0.000 0.822 521 A HN 0.235 nan 8.150 nan 0.000 0.444 522 Y N -0.759 119.515 120.300 -0.044 0.000 2.263 522 Y HA -0.115 4.433 4.550 -0.005 0.000 0.292 522 Y C 3.118 179.027 175.900 0.016 0.000 1.130 522 Y CA 1.383 59.465 58.100 -0.031 0.000 1.179 522 Y CB -0.881 37.525 38.460 -0.090 0.000 0.998 522 Y HN 0.349 nan 8.280 nan 0.000 0.532 523 Q N 0.296 120.178 119.800 0.137 0.000 2.224 523 Q HA -0.132 4.205 4.340 -0.005 0.000 0.203 523 Q C 1.288 177.325 176.000 0.063 0.000 0.970 523 Q CA 1.497 57.352 55.803 0.088 0.000 0.865 523 Q CB -0.271 28.503 28.738 0.059 0.000 0.922 523 Q HN 0.718 nan 8.270 nan 0.000 0.445 524 E N -1.104 119.123 120.200 0.044 0.000 2.465 524 E HA 0.076 4.423 4.350 -0.005 0.000 0.195 524 E C 0.282 176.906 176.600 0.040 0.000 1.028 524 E CA 0.055 56.473 56.400 0.030 0.000 0.899 524 E CB 0.567 30.271 29.700 0.008 0.000 1.032 524 E HN 0.103 nan 8.360 nan 0.000 0.468 525 K N -0.285 120.161 120.400 0.077 0.000 2.960 525 K HA -0.204 4.114 4.320 -0.005 0.000 0.259 525 K C 1.317 177.961 176.600 0.073 0.000 1.025 525 K CA 1.412 57.769 56.287 0.117 0.000 0.756 525 K CB -3.099 29.456 32.500 0.091 0.000 1.221 525 K HN 0.674 nan 8.250 nan 0.000 0.483 526 T N -3.246 111.312 114.554 0.008 0.000 3.057 526 T HA 0.428 4.775 4.350 -0.005 0.000 0.254 526 T C 1.129 175.793 174.700 -0.060 0.000 1.094 526 T CA 0.389 62.478 62.100 -0.017 0.000 1.088 526 T CB 0.195 69.041 68.868 -0.037 0.000 0.934 526 T HN 0.761 nan 8.240 nan 0.000 0.497 527 A N 1.845 124.565 122.820 -0.168 0.000 2.448 527 A HA 0.499 4.816 4.320 -0.005 0.000 0.239 527 A C 1.400 178.951 177.584 -0.055 0.000 1.080 527 A CA 0.325 52.166 52.037 -0.327 0.000 0.779 527 A CB 0.152 18.535 19.000 -1.030 0.000 1.026 527 A HN 0.593 nan 8.150 nan 0.000 0.499 528 T N -2.035 112.485 114.554 -0.057 0.000 3.058 528 T HA 0.286 4.633 4.350 -0.005 0.000 0.278 528 T C -0.222 174.553 174.700 0.126 0.000 0.974 528 T CA 0.241 62.416 62.100 0.126 0.000 0.893 528 T CB -0.317 68.602 68.868 0.085 0.000 1.138 528 T HN 0.360 nan 8.240 nan 0.000 0.529 529 V N 2.922 122.810 119.914 -0.044 0.000 2.334 529 V HA 0.497 4.615 4.120 -0.005 0.000 0.267 529 V C -1.078 174.927 176.094 -0.147 0.000 1.040 529 V CA -0.712 61.589 62.300 0.001 0.000 0.866 529 V CB -0.578 31.280 31.823 0.058 0.000 1.019 529 V HN 0.434 nan 8.190 nan 0.000 0.468 530 Y N 4.921 125.275 120.300 0.090 0.000 2.549 530 Y HA 0.650 5.197 4.550 -0.005 0.000 0.339 530 Y C -1.327 174.575 175.900 0.005 0.000 1.053 530 Y CA -2.174 55.952 58.100 0.044 0.000 1.105 530 Y CB 1.228 39.716 38.460 0.046 0.000 1.258 530 Y HN 0.493 nan 8.280 nan 0.000 0.478 531 P HA 0.086 nan 4.420 nan 0.000 0.274 531 P C -0.933 176.283 177.300 -0.139 0.000 1.231 531 P CA -0.587 62.574 63.100 0.101 0.000 0.790 531 P CB 0.942 32.655 31.700 0.021 0.000 0.951 532 E N 2.825 122.903 120.200 -0.202 0.000 2.417 532 E HA 0.059 4.406 4.350 -0.005 0.000 0.261 532 E C -1.677 174.567 176.600 -0.593 0.000 1.000 532 E CA -1.427 54.519 56.400 -0.757 0.000 0.919 532 E CB 0.134 29.453 29.700 -0.635 0.000 0.955 532 E HN 0.286 nan 8.360 nan 0.000 0.455 533 P HA -0.054 nan 4.420 nan 0.000 0.269 533 P C -0.199 176.907 177.300 -0.323 0.000 1.209 533 P CA 0.220 63.041 63.100 -0.464 0.000 0.776 533 P CB 0.864 32.233 31.700 -0.552 0.000 0.876 534 Q N 0.836 120.531 119.800 -0.175 0.000 2.172 534 Q HA -0.070 4.267 4.340 -0.005 0.000 0.200 534 Q C 0.508 176.461 176.000 -0.079 0.000 0.964 534 Q CA 1.024 56.759 55.803 -0.114 0.000 0.855 534 Q CB 0.055 28.752 28.738 -0.068 0.000 0.918 534 Q HN 0.447 nan 8.270 nan 0.000 0.444 535 N N 0.314 118.983 118.700 -0.051 0.000 2.576 535 N HA 0.105 4.842 4.740 -0.005 0.000 0.269 535 N C -0.407 175.132 175.510 0.048 0.000 1.058 535 N CA -0.089 52.960 53.050 -0.002 0.000 0.860 535 N CB 1.214 39.710 38.487 0.015 0.000 1.249 535 N HN -0.246 nan 8.380 nan 0.000 0.525 536 K N 0.344 120.774 120.400 0.050 0.000 2.155 536 K HA -0.077 4.240 4.320 -0.005 0.000 0.203 536 K C 1.597 178.295 176.600 0.163 0.000 1.052 536 K CA 0.913 57.281 56.287 0.135 0.000 0.948 536 K CB -0.023 32.547 32.500 0.117 0.000 0.728 536 K HN 0.549 nan 8.250 nan 0.000 0.448 537 E N 0.378 120.632 120.200 0.089 0.000 2.031 537 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 537 E C 2.035 178.670 176.600 0.058 0.000 0.994 537 E CA 1.242 57.678 56.400 0.060 0.000 0.800 537 E CB -0.520 29.200 29.700 0.033 0.000 0.752 537 E HN 0.425 nan 8.360 nan 0.000 0.447 538 A N -0.244 122.615 122.820 0.065 0.000 1.933 538 A HA -0.039 4.278 4.320 -0.005 0.000 0.218 538 A C 2.110 179.744 177.584 0.083 0.000 1.175 538 A CA 1.724 53.794 52.037 0.055 0.000 0.628 538 A CB -0.957 18.074 19.000 0.052 0.000 0.814 538 A HN 0.612 nan 8.150 nan 0.000 0.444 539 F N 0.948 120.892 119.950 -0.010 0.000 2.069 539 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 539 F C 2.241 178.041 175.800 0.001 0.000 1.113 539 F CA 2.068 60.065 58.000 -0.005 0.000 1.214 539 F CB -0.624 38.376 39.000 -0.000 0.000 0.978 539 F HN 0.027 nan 8.300 nan 0.000 0.474 540 V N 1.025 120.871 119.914 -0.113 0.000 2.343 540 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 540 V C 2.556 178.530 176.094 -0.201 0.000 1.051 540 V CA 2.266 64.430 62.300 -0.225 0.000 1.036 540 V CB -0.749 31.041 31.823 -0.055 0.000 0.654 540 V HN 0.290 nan 8.190 nan 0.000 0.451 541 R N 0.817 121.250 120.500 -0.111 0.000 2.091 541 R HA -0.180 4.157 4.340 -0.005 0.000 0.238 541 R C 2.629 178.859 176.300 -0.116 0.000 1.136 541 R CA 1.780 57.826 56.100 -0.091 0.000 0.959 541 R CB -0.668 29.603 30.300 -0.049 0.000 0.856 541 R HN 0.709 nan 8.270 nan 0.000 0.437 542 S N 0.703 116.319 115.700 -0.140 0.000 2.402 542 S HA -0.180 4.287 4.470 -0.005 0.000 0.233 542 S C 1.602 176.103 174.600 -0.165 0.000 1.030 542 S CA 1.059 59.181 58.200 -0.131 0.000 1.003 542 S CB -0.072 63.057 63.200 -0.120 0.000 0.813 542 S HN 0.255 nan 8.310 nan 0.000 0.477 543 Q N 0.328 119.975 119.800 -0.256 0.000 2.320 543 Q HA 0.385 4.722 4.340 -0.005 0.000 0.201 543 Q C -0.012 175.916 176.000 -0.120 0.000 0.910 543 Q CA 0.199 55.869 55.803 -0.220 0.000 0.946 543 Q CB -0.010 28.524 28.738 -0.340 0.000 1.062 543 Q HN 0.673 nan 8.270 nan 0.000 0.503 544 M N 0.279 119.824 119.600 -0.092 0.000 2.300 544 M HA 0.212 4.689 4.480 -0.005 0.000 0.348 544 M C -0.586 175.725 176.300 0.018 0.000 1.151 544 M CA -0.949 54.328 55.300 -0.039 0.000 1.046 544 M CB 1.238 33.806 32.600 -0.054 0.000 1.647 544 M HN -0.034 nan 8.290 nan 0.000 0.451 545 Y N 1.896 122.137 120.300 -0.098 0.000 2.442 545 Y HA 0.208 4.755 4.550 -0.005 0.000 0.330 545 Y C 0.235 176.084 175.900 -0.085 0.000 1.129 545 Y CA 0.325 58.370 58.100 -0.092 0.000 1.365 545 Y CB 0.754 39.139 38.460 -0.124 0.000 1.233 545 Y HN 0.672 nan 8.280 nan 0.000 0.529 546 S N 3.282 118.720 115.700 -0.436 0.000 2.646 546 S HA 0.223 4.691 4.470 -0.005 0.000 0.276 546 S C 0.876 175.017 174.600 -0.766 0.000 1.222 546 S CA -0.219 57.713 58.200 -0.448 0.000 1.014 546 S CB 1.439 64.477 63.200 -0.270 0.000 0.991 546 S HN 0.905 nan 8.310 nan 0.000 0.533 547 T N 1.981 116.268 114.554 -0.444 0.000 3.037 547 T HA 0.131 4.478 4.350 -0.005 0.000 0.252 547 T C -0.217 174.273 174.700 -0.350 0.000 1.073 547 T CA 0.062 61.936 62.100 -0.376 0.000 1.091 547 T CB -0.324 68.422 68.868 -0.204 0.000 0.935 547 T HN 0.634 nan 8.240 nan 0.000 0.488 548 D N 0.934 121.169 120.400 -0.275 0.000 2.419 548 D HA 0.039 4.676 4.640 -0.005 0.000 0.236 548 D C -0.092 176.097 176.300 -0.185 0.000 1.165 548 D CA 0.363 54.233 54.000 -0.216 0.000 0.882 548 D CB 0.393 41.128 40.800 -0.108 0.000 1.201 548 D HN 0.378 nan 8.370 nan 0.000 0.443 549 Y N 0.227 120.490 120.300 -0.061 0.000 2.357 549 Y HA 0.033 4.581 4.550 -0.003 0.000 0.340 549 Y C 1.249 177.132 175.900 -0.029 0.000 1.260 549 Y CA -0.380 57.691 58.100 -0.048 0.000 1.425 549 Y CB 0.646 39.075 38.460 -0.051 0.000 1.326 549 Y HN 0.142 nan 8.280 nan 0.000 0.580 550 D N 0.449 120.954 120.400 0.175 0.000 2.304 550 D HA 0.005 4.642 4.640 -0.005 0.000 0.247 550 D C -0.160 176.199 176.300 0.099 0.000 1.089 550 D CA -0.272 53.789 54.000 0.102 0.000 0.910 550 D CB 1.106 41.963 40.800 0.095 0.000 1.199 550 D HN 0.339 nan 8.370 nan 0.000 0.426 551 Q N 0.005 119.848 119.800 0.072 0.000 2.414 551 Q HA 0.431 4.768 4.340 -0.005 0.000 0.288 551 Q C -0.161 175.881 176.000 0.070 0.000 1.086 551 Q CA 0.130 55.972 55.803 0.064 0.000 0.943 551 Q CB 0.218 28.983 28.738 0.044 0.000 1.282 551 Q HN 0.451 nan 8.270 nan 0.000 0.438 552 I N 0.000 120.611 120.570 0.068 0.000 2.984 552 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 552 I CA 0.000 61.339 61.300 0.064 0.000 1.566 552 I CB 0.000 38.056 38.000 0.094 0.000 1.214 552 I HN 0.000 nan 8.210 nan 0.000 0.494