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 3oex_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 T N -1.823 112.738 114.554 0.012 0.000 2.949 3 T HA 0.815 5.165 4.350 -0.001 0.000 0.287 3 T C -0.895 173.811 174.700 0.010 0.000 1.034 3 T CA -0.748 61.360 62.100 0.012 0.000 1.018 3 T CB 1.479 70.351 68.868 0.008 0.000 1.135 3 T HN 0.153 nan 8.240 nan 0.000 0.532 4 V N 1.512 121.434 119.914 0.014 0.000 2.525 4 V HA 0.471 4.591 4.120 -0.001 0.000 0.299 4 V C -0.104 175.998 176.094 0.013 0.000 1.034 4 V CA -0.734 61.575 62.300 0.015 0.000 0.863 4 V CB 1.828 33.668 31.823 0.028 0.000 0.999 4 V HN 1.148 nan 8.190 nan 0.000 0.423 5 T N 4.741 119.300 114.554 0.008 0.000 2.744 5 T HA 0.548 4.897 4.350 -0.001 0.000 0.291 5 T C -0.279 174.429 174.700 0.014 0.000 0.957 5 T CA -0.280 61.825 62.100 0.007 0.000 1.002 5 T CB 1.269 70.138 68.868 0.001 0.000 0.919 5 T HN 0.371 nan 8.240 nan 0.000 0.468 6 V N 6.171 126.095 119.914 0.018 0.000 2.376 6 V HA 0.506 4.625 4.120 -0.001 0.000 0.287 6 V C 0.789 176.894 176.094 0.019 0.000 1.015 6 V CA -0.821 61.495 62.300 0.026 0.000 0.834 6 V CB 0.671 32.517 31.823 0.038 0.000 1.001 6 V HN 0.931 nan 8.190 nan 0.000 0.428 7 R N 2.455 122.965 120.500 0.016 0.000 3.988 7 R HA -0.223 4.117 4.340 -0.001 0.000 0.345 7 R C 0.218 176.519 176.300 0.002 0.000 0.241 7 R CA 1.704 57.809 56.100 0.009 0.000 1.136 7 R CB -0.906 29.401 30.300 0.010 0.000 1.014 7 R HN 0.708 nan 8.270 nan 0.000 0.555 8 D N 0.768 121.166 120.400 -0.004 0.000 2.369 8 D HA 0.168 4.807 4.640 -0.001 0.000 0.211 8 D C -0.005 176.289 176.300 -0.011 0.000 1.077 8 D CA 0.074 54.068 54.000 -0.009 0.000 0.842 8 D CB 0.058 40.849 40.800 -0.014 0.000 0.947 8 D HN 0.014 nan 8.370 nan 0.000 0.509 9 L N 1.460 122.679 121.223 -0.007 0.000 2.319 9 L HA 0.176 4.515 4.340 -0.001 0.000 0.280 9 L C -0.546 176.322 176.870 -0.004 0.000 1.099 9 L CA -0.233 54.602 54.840 -0.009 0.000 0.828 9 L CB 1.225 43.282 42.059 -0.003 0.000 1.150 9 L HN -0.290 nan 8.230 nan 0.000 0.442 10 V N 6.615 126.524 119.914 -0.009 0.000 2.304 10 V HA 0.274 4.393 4.120 -0.001 0.000 0.269 10 V C -0.025 176.067 176.094 -0.003 0.000 1.036 10 V CA -0.717 61.580 62.300 -0.004 0.000 0.840 10 V CB 1.120 32.939 31.823 -0.006 0.000 1.036 10 V HN 0.502 nan 8.190 nan 0.000 0.466 11 V N 4.480 124.397 119.914 0.006 0.000 2.461 11 V HA 0.670 4.789 4.120 -0.001 0.000 0.275 11 V C 1.264 177.366 176.094 0.014 0.000 1.047 11 V CA 0.951 63.257 62.300 0.010 0.000 0.955 11 V CB 0.597 32.432 31.823 0.020 0.000 0.988 11 V HN 1.137 nan 8.190 nan 0.000 0.471 12 G N 3.692 112.500 108.800 0.014 0.000 2.184 12 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.206 12 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.206 12 G C -0.044 174.865 174.900 0.016 0.000 0.995 12 G CA 0.148 45.260 45.100 0.019 0.000 0.651 12 G HN 0.786 nan 8.290 nan 0.000 0.511 13 E N -0.064 120.141 120.200 0.009 0.000 2.288 13 E HA 0.557 4.906 4.350 -0.001 0.000 0.268 13 E C 0.976 177.576 176.600 -0.000 0.000 0.885 13 E CA 0.155 56.562 56.400 0.010 0.000 0.767 13 E CB 1.521 31.225 29.700 0.006 0.000 1.220 13 E HN 1.589 nan 8.360 nan 0.000 0.427 14 G N 1.953 110.767 108.800 0.025 0.000 2.575 14 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.267 14 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.267 14 G C 0.104 174.980 174.900 -0.041 0.000 1.264 14 G CA -0.161 44.942 45.100 0.005 0.000 0.935 14 G HN 1.019 nan 8.290 nan 0.000 0.568 15 A N 1.194 123.877 122.820 -0.228 0.000 2.445 15 A HA 0.640 4.960 4.320 -0.001 0.000 0.242 15 A C -1.377 176.167 177.584 -0.067 0.000 1.075 15 A CA 0.057 52.014 52.037 -0.132 0.000 0.777 15 A CB -0.213 18.645 19.000 -0.236 0.000 1.013 15 A HN 0.673 nan 8.150 nan 0.000 0.493 16 P HA 0.056 nan 4.420 nan 0.000 0.266 16 P C -0.508 176.778 177.300 -0.024 0.000 1.193 16 P CA 0.191 63.287 63.100 -0.007 0.000 0.770 16 P CB 0.347 32.058 31.700 0.018 0.000 0.836 17 K N 2.485 122.872 120.400 -0.022 0.000 2.174 17 K HA 0.396 4.715 4.320 -0.001 0.000 0.275 17 K C 0.243 176.818 176.600 -0.042 0.000 1.015 17 K CA -0.417 55.852 56.287 -0.030 0.000 0.933 17 K CB 0.642 33.127 32.500 -0.025 0.000 1.025 17 K HN 0.427 nan 8.250 nan 0.000 0.463 18 I N 4.117 124.671 120.570 -0.027 0.000 2.331 18 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 18 I C 0.234 176.316 176.117 -0.059 0.000 0.998 18 I CA -0.506 60.774 61.300 -0.033 0.000 1.267 18 I CB 0.583 38.602 38.000 0.031 0.000 1.386 18 I HN 0.264 nan 8.210 nan 0.000 0.476 19 I N 7.005 127.412 120.570 -0.272 0.000 2.493 19 I HA 0.503 4.672 4.170 -0.001 0.000 0.298 19 I C -0.346 175.543 176.117 -0.380 0.000 0.998 19 I CA -0.993 60.048 61.300 -0.432 0.000 1.137 19 I CB 1.955 39.350 38.000 -1.009 0.000 1.310 19 I HN 0.283 nan 8.210 nan 0.000 0.445 20 V N 1.198 120.943 119.914 -0.281 0.000 2.735 20 V HA 0.622 4.741 4.120 -0.001 0.000 0.310 20 V C -0.316 175.770 176.094 -0.014 0.000 1.061 20 V CA -0.443 61.736 62.300 -0.201 0.000 0.913 20 V CB 1.720 33.236 31.823 -0.513 0.000 1.005 20 V HN 0.699 nan 8.190 nan 0.000 0.428 21 S N 4.564 120.355 115.700 0.152 0.000 2.442 21 S HA 0.662 5.132 4.470 -0.001 0.000 0.297 21 S C -0.457 174.255 174.600 0.185 0.000 1.131 21 S CA -0.442 57.865 58.200 0.178 0.000 1.092 21 S CB 1.253 64.551 63.200 0.162 0.000 0.998 21 S HN 0.938 nan 8.310 nan 0.000 0.478 22 L N 4.542 125.803 121.223 0.064 0.000 2.275 22 L HA 0.593 4.933 4.340 -0.001 0.000 0.288 22 L C -1.072 175.787 176.870 -0.018 0.000 1.046 22 L CA -0.414 54.334 54.840 -0.155 0.000 0.805 22 L CB 0.527 42.372 42.059 -0.357 0.000 1.193 22 L HN 0.664 nan 8.230 nan 0.000 0.426 23 M N 5.568 125.098 119.600 -0.116 0.000 2.053 23 M HA 0.503 4.983 4.480 -0.001 0.000 0.297 23 M C -0.252 176.025 176.300 -0.038 0.000 0.921 23 M CA -0.278 54.900 55.300 -0.202 0.000 0.918 23 M CB 1.798 34.023 32.600 -0.624 0.000 1.499 23 M HN 0.661 nan 8.290 nan 0.000 0.422 24 G N 1.700 110.595 108.800 0.158 0.000 2.638 24 G HA2 0.497 4.456 3.960 -0.001 0.000 0.302 24 G HA3 0.497 4.456 3.960 -0.001 0.000 0.302 24 G C -0.197 174.899 174.900 0.327 0.000 1.365 24 G CA -0.590 44.629 45.100 0.198 0.000 0.987 24 G HN 0.720 nan 8.290 nan 0.000 0.495 25 K N -0.443 120.081 120.400 0.206 0.000 2.137 25 K HA 0.111 4.430 4.320 -0.001 0.000 0.202 25 K C 1.338 177.933 176.600 -0.008 0.000 1.052 25 K CA 1.274 57.631 56.287 0.117 0.000 0.961 25 K CB 0.194 32.721 32.500 0.045 0.000 0.741 25 K HN 0.653 nan 8.250 nan 0.000 0.452 26 T N -2.396 112.211 114.554 0.089 0.000 2.888 26 T HA 0.233 4.583 4.350 -0.001 0.000 0.288 26 T C 0.871 175.754 174.700 0.305 0.000 1.063 26 T CA -0.882 61.258 62.100 0.066 0.000 1.010 26 T CB 1.249 70.126 68.868 0.015 0.000 1.214 26 T HN -0.082 nan 8.240 nan 0.000 0.533 27 I N 1.195 121.955 120.570 0.317 0.000 2.208 27 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 27 I C 2.272 178.452 176.117 0.104 0.000 1.097 27 I CA 2.125 63.565 61.300 0.233 0.000 1.363 27 I CB -0.975 37.129 38.000 0.172 0.000 1.051 27 I HN 0.892 nan 8.210 nan 0.000 0.413 28 T N 0.677 115.279 114.554 0.080 0.000 2.684 28 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 28 T C 1.621 176.341 174.700 0.033 0.000 1.036 28 T CA 1.860 63.985 62.100 0.042 0.000 1.148 28 T CB -0.437 68.451 68.868 0.033 0.000 0.863 28 T HN 0.432 nan 8.240 nan 0.000 0.436 29 D N 0.688 121.120 120.400 0.053 0.000 2.117 29 D HA -0.035 4.605 4.640 -0.001 0.000 0.198 29 D C 2.333 178.640 176.300 0.013 0.000 0.982 29 D CA 0.654 54.678 54.000 0.042 0.000 0.828 29 D CB -0.478 40.364 40.800 0.071 0.000 0.967 29 D HN 0.188 nan 8.370 nan 0.000 0.464 30 V N 1.366 121.300 119.914 0.034 0.000 2.332 30 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 30 V C 2.369 178.380 176.094 -0.139 0.000 1.055 30 V CA 1.631 63.883 62.300 -0.080 0.000 1.038 30 V CB -0.326 31.419 31.823 -0.130 0.000 0.651 30 V HN 0.168 nan 8.190 nan 0.000 0.450 31 K N 0.587 120.938 120.400 -0.082 0.000 2.025 31 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 31 K C 2.425 178.989 176.600 -0.060 0.000 1.049 31 K CA 1.734 57.974 56.287 -0.077 0.000 0.933 31 K CB -0.374 32.101 32.500 -0.043 0.000 0.714 31 K HN 0.637 nan 8.250 nan 0.000 0.438 32 S N 1.219 116.898 115.700 -0.035 0.000 2.383 32 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 32 S C 1.801 176.388 174.600 -0.023 0.000 1.026 32 S CA 0.861 59.052 58.200 -0.015 0.000 0.981 32 S CB -0.160 63.042 63.200 0.003 0.000 0.818 32 S HN 0.174 nan 8.310 nan 0.000 0.472 33 E N 2.055 122.211 120.200 -0.073 0.000 2.072 33 E HA 0.042 4.392 4.350 -0.001 0.000 0.191 33 E C 2.484 178.940 176.600 -0.240 0.000 0.985 33 E CA 1.164 57.478 56.400 -0.143 0.000 0.801 33 E CB -0.758 28.791 29.700 -0.253 0.000 0.750 33 E HN 0.658 nan 8.360 nan 0.000 0.452 34 A N 1.456 124.133 122.820 -0.238 0.000 1.902 34 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 34 A C 2.251 179.831 177.584 -0.006 0.000 1.181 34 A CA 1.302 53.229 52.037 -0.183 0.000 0.623 34 A CB -0.604 18.297 19.000 -0.167 0.000 0.818 34 A HN 0.240 nan 8.150 nan 0.000 0.443 35 L N -0.133 121.092 121.223 0.003 0.000 2.046 35 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 35 L C 2.632 179.565 176.870 0.105 0.000 1.077 35 L CA 2.266 57.134 54.840 0.046 0.000 0.747 35 L CB -0.851 41.223 42.059 0.025 0.000 0.896 35 L HN 0.336 nan 8.230 nan 0.000 0.432 36 A N -1.722 121.180 122.820 0.136 0.000 2.019 36 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 36 A C 1.926 179.691 177.584 0.303 0.000 1.164 36 A CA 1.801 53.959 52.037 0.202 0.000 0.644 36 A CB -0.856 18.280 19.000 0.227 0.000 0.805 36 A HN 0.585 nan 8.150 nan 0.000 0.449 37 Y N -0.883 119.448 120.300 0.053 0.000 2.510 37 Y HA 0.105 4.654 4.550 -0.001 0.000 0.273 37 Y C 2.194 178.228 175.900 0.224 0.000 1.119 37 Y CA 0.236 58.408 58.100 0.119 0.000 1.286 37 Y CB -0.422 38.067 38.460 0.049 0.000 1.061 37 Y HN 0.385 nan 8.280 nan 0.000 0.542 38 R N 0.902 121.573 120.500 0.285 0.000 2.133 38 R HA -0.183 4.157 4.340 -0.001 0.000 0.247 38 R C 0.882 177.250 176.300 0.113 0.000 1.151 38 R CA 1.968 58.175 56.100 0.178 0.000 0.971 38 R CB 0.083 30.442 30.300 0.098 0.000 0.866 38 R HN 0.186 nan 8.270 nan 0.000 0.447 39 E N -0.242 120.020 120.200 0.104 0.000 2.474 39 E HA 0.150 4.499 4.350 -0.001 0.000 0.195 39 E C 0.028 176.655 176.600 0.045 0.000 1.039 39 E CA 0.361 56.789 56.400 0.047 0.000 0.881 39 E CB 0.705 30.426 29.700 0.035 0.000 0.970 39 E HN 0.373 nan 8.360 nan 0.000 0.486 40 A N 1.665 124.557 122.820 0.121 0.000 2.407 40 A HA 0.087 4.406 4.320 -0.001 0.000 0.248 40 A C 0.031 177.659 177.584 0.073 0.000 1.082 40 A CA -0.283 51.839 52.037 0.141 0.000 0.785 40 A CB 0.269 19.399 19.000 0.217 0.000 1.020 40 A HN -0.123 nan 8.150 nan 0.000 0.489 41 D N 1.774 122.203 120.400 0.049 0.000 2.522 41 D HA 0.456 5.095 4.640 -0.001 0.000 0.218 41 D C -0.664 175.653 176.300 0.027 0.000 1.149 41 D CA 0.084 54.058 54.000 -0.043 0.000 0.981 41 D CB -0.661 40.122 40.800 -0.028 0.000 1.041 41 D HN 0.325 nan 8.370 nan 0.000 0.518 42 F N -0.370 119.557 119.950 -0.039 0.000 2.654 42 F HA 0.578 5.105 4.527 -0.001 0.000 0.334 42 F C 0.544 176.322 175.800 -0.038 0.000 1.078 42 F CA -0.918 57.054 58.000 -0.047 0.000 0.986 42 F CB 1.095 40.065 39.000 -0.050 0.000 1.362 42 F HN -0.190 nan 8.300 nan 0.000 0.498 43 D N 0.426 120.905 120.400 0.132 0.000 2.463 43 D HA 0.280 4.920 4.640 -0.001 0.000 0.237 43 D C 0.196 176.577 176.300 0.135 0.000 1.013 43 D CA 1.085 55.102 54.000 0.028 0.000 0.910 43 D CB 1.187 41.991 40.800 0.006 0.000 1.080 43 D HN 0.341 nan 8.370 nan 0.000 0.498 44 I N 1.338 122.069 120.570 0.267 0.000 2.545 44 I HA 0.208 4.377 4.170 -0.001 0.000 0.292 44 I C -1.143 175.129 176.117 0.259 0.000 1.040 44 I CA -1.011 60.416 61.300 0.212 0.000 1.068 44 I CB 3.024 41.060 38.000 0.061 0.000 1.251 44 I HN -0.223 nan 8.210 nan 0.000 0.424 45 L N 6.231 127.609 121.223 0.258 0.000 2.255 45 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 45 L C 0.007 176.947 176.870 0.116 0.000 1.046 45 L CA 0.116 55.032 54.840 0.128 0.000 0.816 45 L CB 0.890 43.076 42.059 0.212 0.000 1.197 45 L HN 0.571 nan 8.230 nan 0.000 0.427 46 E N 4.536 124.792 120.200 0.092 0.000 2.167 46 E HA 0.087 4.436 4.350 -0.001 0.000 0.284 46 E C -1.581 175.139 176.600 0.200 0.000 1.016 46 E CA -0.691 55.809 56.400 0.167 0.000 0.817 46 E CB 0.601 30.440 29.700 0.232 0.000 1.080 46 E HN 0.634 nan 8.360 nan 0.000 0.397 47 W N 6.651 127.937 121.300 -0.023 0.000 2.308 47 W HA 0.252 4.911 4.660 -0.001 0.000 0.311 47 W C -0.652 175.782 176.519 -0.141 0.000 1.088 47 W CA -1.279 56.007 57.345 -0.098 0.000 1.309 47 W CB 0.691 30.087 29.460 -0.106 0.000 1.229 47 W HN 0.443 nan 8.180 nan 0.000 0.427 48 R N 5.913 126.368 120.500 -0.076 0.000 2.612 48 R HA 0.080 4.419 4.340 -0.001 0.000 0.273 48 R C 0.887 176.913 176.300 -0.458 0.000 1.376 48 R CA -0.061 55.904 56.100 -0.225 0.000 1.171 48 R CB 0.007 30.277 30.300 -0.051 0.000 1.151 48 R HN 0.529 nan 8.270 nan 0.000 0.560 49 V N 1.749 121.118 119.914 -0.907 0.000 2.594 49 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 49 V C 1.996 177.903 176.094 -0.312 0.000 1.069 49 V CA 2.055 63.735 62.300 -1.033 0.000 1.082 49 V CB -0.427 30.584 31.823 -1.352 0.000 0.680 49 V HN 0.623 nan 8.190 nan 0.000 0.469 50 D N -0.738 119.427 120.400 -0.393 0.000 2.263 50 D HA -0.256 4.383 4.640 -0.001 0.000 0.208 50 D C 1.733 177.916 176.300 -0.195 0.000 0.971 50 D CA 1.301 55.003 54.000 -0.496 0.000 0.867 50 D CB -0.539 39.632 40.800 -1.048 0.000 0.929 50 D HN 0.559 nan 8.370 nan 0.000 0.492 51 H N -0.810 118.177 119.070 -0.137 0.000 2.524 51 H HA 0.008 4.564 4.556 -0.001 0.000 0.282 51 H C 0.102 175.492 175.328 0.104 0.000 1.016 51 H CA 0.063 56.100 56.048 -0.018 0.000 1.270 51 H CB -0.080 29.690 29.762 0.014 0.000 1.394 51 H HN 0.119 nan 8.280 nan 0.000 0.568 52 F N 1.462 121.464 119.950 0.088 0.000 2.506 52 F HA 0.200 4.726 4.527 -0.000 0.000 0.371 52 F C 1.285 177.139 175.800 0.090 0.000 1.078 52 F CA -0.420 57.658 58.000 0.130 0.000 1.195 52 F CB 0.741 39.840 39.000 0.164 0.000 1.099 52 F HN -0.042 nan 8.300 nan 0.000 0.548 53 A N 4.460 127.065 122.820 -0.357 0.000 1.969 53 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 53 A C 1.024 178.464 177.584 -0.240 0.000 1.169 53 A CA 1.223 53.105 52.037 -0.259 0.000 0.635 53 A CB -0.412 18.445 19.000 -0.238 0.000 0.810 53 A HN 0.690 nan 8.150 nan 0.000 0.445 54 N N 0.368 118.802 118.700 -0.444 0.000 3.114 54 N HA 0.299 5.039 4.740 -0.001 0.000 0.289 54 N C 0.557 176.176 175.510 0.181 0.000 1.519 54 N CA -0.037 52.940 53.050 -0.122 0.000 1.026 54 N CB 1.276 39.688 38.487 -0.125 0.000 1.306 54 N HN 0.115 nan 8.380 nan 0.000 0.495 55 V N -0.304 119.742 119.914 0.219 0.000 2.809 55 V HA -0.117 4.003 4.120 -0.001 0.000 0.256 55 V C 2.181 178.371 176.094 0.160 0.000 1.080 55 V CA 1.834 64.307 62.300 0.287 0.000 1.102 55 V CB -0.650 31.318 31.823 0.241 0.000 0.705 55 V HN 0.542 nan 8.190 nan 0.000 0.475 56 T N -3.504 111.110 114.554 0.100 0.000 3.107 56 T HA 0.026 4.375 4.350 -0.001 0.000 0.249 56 T C 0.782 175.523 174.700 0.068 0.000 1.096 56 T CA 0.245 62.378 62.100 0.055 0.000 1.012 56 T CB -0.268 68.615 68.868 0.024 0.000 0.977 56 T HN 0.357 nan 8.240 nan 0.000 0.527 57 T N 2.321 116.939 114.554 0.108 0.000 2.811 57 T HA 0.644 4.993 4.350 -0.001 0.000 0.309 57 T C 1.519 176.301 174.700 0.136 0.000 1.005 57 T CA -0.139 62.024 62.100 0.105 0.000 0.955 57 T CB 1.090 70.020 68.868 0.105 0.000 0.970 57 T HN 0.325 nan 8.240 nan 0.000 0.496 58 A N 2.951 125.826 122.820 0.093 0.000 1.908 58 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 58 A C 2.181 179.826 177.584 0.102 0.000 1.181 58 A CA 1.735 53.824 52.037 0.087 0.000 0.627 58 A CB -0.427 18.601 19.000 0.046 0.000 0.818 58 A HN 0.839 nan 8.150 nan 0.000 0.445 59 E N -0.184 120.072 120.200 0.093 0.000 2.110 59 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 59 E C 2.105 178.783 176.600 0.129 0.000 0.988 59 E CA 1.351 57.805 56.400 0.090 0.000 0.804 59 E CB -0.078 29.665 29.700 0.072 0.000 0.745 59 E HN 0.585 nan 8.360 nan 0.000 0.458 60 S N -0.075 115.737 115.700 0.187 0.000 2.355 60 S HA -0.121 4.349 4.470 -0.001 0.000 0.222 60 S C 2.045 176.839 174.600 0.322 0.000 1.031 60 S CA 1.105 59.484 58.200 0.298 0.000 0.993 60 S CB -0.114 63.321 63.200 0.392 0.000 0.859 60 S HN 0.149 nan 8.310 nan 0.000 0.453 61 V N 2.349 122.445 119.914 0.304 0.000 2.295 61 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 61 V C 2.216 178.429 176.094 0.200 0.000 1.049 61 V CA 1.462 63.902 62.300 0.234 0.000 1.024 61 V CB -0.786 31.197 31.823 0.266 0.000 0.648 61 V HN 0.406 nan 8.190 nan 0.000 0.447 62 L N -0.143 121.165 121.223 0.143 0.000 2.042 62 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 62 L C 2.642 179.537 176.870 0.042 0.000 1.076 62 L CA 2.172 57.065 54.840 0.087 0.000 0.749 62 L CB -0.555 41.539 42.059 0.060 0.000 0.893 62 L HN 0.457 nan 8.230 nan 0.000 0.432 63 E N 0.168 120.396 120.200 0.048 0.000 2.077 63 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 63 E C 2.206 178.772 176.600 -0.057 0.000 0.989 63 E CA 1.139 57.548 56.400 0.016 0.000 0.800 63 E CB 0.026 29.761 29.700 0.057 0.000 0.746 63 E HN 0.458 nan 8.360 nan 0.000 0.452 64 A N 1.260 124.016 122.820 -0.106 0.000 1.902 64 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 64 A C 2.411 179.664 177.584 -0.552 0.000 1.181 64 A CA 1.800 53.628 52.037 -0.349 0.000 0.623 64 A CB -0.815 17.837 19.000 -0.581 0.000 0.818 64 A HN 0.416 nan 8.150 nan 0.000 0.443 65 A N -0.452 122.127 122.820 -0.402 0.000 1.908 65 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 65 A C 2.424 179.891 177.584 -0.193 0.000 1.181 65 A CA 2.038 53.899 52.037 -0.293 0.000 0.627 65 A CB -1.423 17.627 19.000 0.084 0.000 0.818 65 A HN 0.755 nan 8.150 nan 0.000 0.445 66 G N -0.677 108.051 108.800 -0.120 0.000 2.422 66 G HA2 0.023 3.983 3.960 -0.001 0.000 0.218 66 G HA3 0.023 3.983 3.960 -0.001 0.000 0.218 66 G C 1.728 176.565 174.900 -0.105 0.000 1.146 66 G CA 1.406 46.457 45.100 -0.082 0.000 0.769 66 G HN 0.808 nan 8.290 nan 0.000 0.547 67 A N 0.729 123.464 122.820 -0.142 0.000 1.902 67 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 67 A C 2.393 179.877 177.584 -0.166 0.000 1.181 67 A CA 1.249 53.204 52.037 -0.136 0.000 0.623 67 A CB -0.330 18.585 19.000 -0.142 0.000 0.818 67 A HN 0.384 nan 8.150 nan 0.000 0.443 68 I N -1.159 119.257 120.570 -0.257 0.000 2.179 68 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 68 I C 2.747 178.788 176.117 -0.127 0.000 1.088 68 I CA 1.010 62.162 61.300 -0.247 0.000 1.357 68 I CB -0.342 37.427 38.000 -0.385 0.000 1.051 68 I HN 0.209 nan 8.210 nan 0.000 0.409 69 R N 1.055 121.494 120.500 -0.102 0.000 2.103 69 R HA -0.198 4.142 4.340 -0.001 0.000 0.242 69 R C 2.028 178.306 176.300 -0.037 0.000 1.142 69 R CA 1.544 57.617 56.100 -0.046 0.000 0.960 69 R CB -0.726 29.554 30.300 -0.033 0.000 0.858 69 R HN 0.516 nan 8.270 nan 0.000 0.439 70 E N -0.169 120.003 120.200 -0.048 0.000 2.209 70 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 70 E C 1.916 178.499 176.600 -0.028 0.000 0.993 70 E CA 1.044 57.423 56.400 -0.035 0.000 0.819 70 E CB -0.019 29.658 29.700 -0.039 0.000 0.745 70 E HN 0.379 nan 8.360 nan 0.000 0.477 71 I N 0.221 120.770 120.570 -0.034 0.000 2.810 71 I HA -0.019 4.151 4.170 -0.001 0.000 0.262 71 I C 0.586 176.707 176.117 0.006 0.000 1.131 71 I CA 0.162 61.451 61.300 -0.018 0.000 1.453 71 I CB 0.548 38.529 38.000 -0.031 0.000 1.161 71 I HN -0.036 nan 8.210 nan 0.000 0.444 72 I N 2.325 122.901 120.570 0.011 0.000 2.412 72 I HA 0.111 4.281 4.170 -0.001 0.000 0.279 72 I C 1.302 177.433 176.117 0.023 0.000 1.063 72 I CA 0.150 61.478 61.300 0.047 0.000 1.193 72 I CB 0.333 38.402 38.000 0.115 0.000 1.370 72 I HN 0.176 nan 8.210 nan 0.000 0.479 73 T N -0.413 114.145 114.554 0.006 0.000 3.051 73 T HA -0.024 4.325 4.350 -0.001 0.000 0.255 73 T C 0.862 175.560 174.700 -0.003 0.000 1.085 73 T CA 0.426 62.526 62.100 -0.001 0.000 1.109 73 T CB 0.061 68.924 68.868 -0.008 0.000 0.921 73 T HN 0.473 nan 8.240 nan 0.000 0.488 74 D N 0.490 120.882 120.400 -0.013 0.000 2.398 74 D HA 0.181 4.821 4.640 -0.001 0.000 0.210 74 D C 0.233 176.517 176.300 -0.026 0.000 1.094 74 D CA -0.254 53.731 54.000 -0.025 0.000 0.839 74 D CB 0.102 40.875 40.800 -0.044 0.000 0.963 74 D HN 0.355 nan 8.370 nan 0.000 0.506 75 K N 0.921 121.318 120.400 -0.004 0.000 2.316 75 K HA 0.475 4.794 4.320 -0.001 0.000 0.251 75 K C -2.827 173.814 176.600 0.068 0.000 0.934 75 K CA -2.167 54.130 56.287 0.017 0.000 0.802 75 K CB 2.120 34.630 32.500 0.017 0.000 1.171 75 K HN -0.190 nan 8.250 nan 0.000 0.426 76 P HA -0.075 nan 4.420 nan 0.000 0.264 76 P C -1.049 176.323 177.300 0.120 0.000 1.183 76 P CA -0.273 62.877 63.100 0.083 0.000 0.763 76 P CB 0.358 32.102 31.700 0.073 0.000 0.807 77 L N 5.048 126.343 121.223 0.121 0.000 2.287 77 L HA 0.483 4.822 4.340 -0.001 0.000 0.287 77 L C -1.095 175.885 176.870 0.183 0.000 1.022 77 L CA -0.779 54.154 54.840 0.155 0.000 0.814 77 L CB 0.824 42.971 42.059 0.146 0.000 1.217 77 L HN 0.149 nan 8.230 nan 0.000 0.420 78 L N 5.789 127.134 121.223 0.203 0.000 2.287 78 L HA 0.503 4.843 4.340 -0.001 0.000 0.287 78 L C -1.280 175.762 176.870 0.287 0.000 1.022 78 L CA -0.074 54.898 54.840 0.220 0.000 0.814 78 L CB 1.003 43.170 42.059 0.181 0.000 1.217 78 L HN 0.578 nan 8.230 nan 0.000 0.420 79 F N 4.546 124.578 119.950 0.138 0.000 2.390 79 F HA 0.537 5.063 4.527 -0.001 0.000 0.361 79 F C -0.230 175.604 175.800 0.057 0.000 1.124 79 F CA 0.114 58.178 58.000 0.108 0.000 1.149 79 F CB 0.721 39.769 39.000 0.080 0.000 1.160 79 F HN 0.565 nan 8.300 nan 0.000 0.501 80 T N 7.843 122.259 114.554 -0.230 0.000 2.892 80 T HA 0.218 4.567 4.350 -0.001 0.000 0.311 80 T C -1.085 173.447 174.700 -0.281 0.000 1.033 80 T CA -0.287 61.739 62.100 -0.123 0.000 0.991 80 T CB 0.223 69.091 68.868 0.000 0.000 0.981 80 T HN 0.424 nan 8.240 nan 0.000 0.457 81 F N 4.390 124.199 119.950 -0.234 0.000 2.375 81 F HA 0.583 5.109 4.527 -0.001 0.000 0.362 81 F C 0.432 176.259 175.800 0.045 0.000 1.129 81 F CA -1.134 56.788 58.000 -0.131 0.000 1.154 81 F CB 0.386 39.385 39.000 -0.000 0.000 1.205 81 F HN 0.289 nan 8.300 nan 0.000 0.513 82 R N 4.256 124.463 120.500 -0.487 0.000 2.216 82 R HA 0.305 4.644 4.340 -0.001 0.000 0.332 82 R C -0.440 175.554 176.300 -0.509 0.000 1.056 82 R CA -0.088 55.807 56.100 -0.341 0.000 0.901 82 R CB 0.275 30.386 30.300 -0.315 0.000 1.039 82 R HN 0.641 nan 8.270 nan 0.000 0.456 83 S N 3.114 118.707 115.700 -0.178 0.000 2.579 83 S HA 0.182 4.652 4.470 -0.001 0.000 0.275 83 S C 1.316 175.841 174.600 -0.125 0.000 1.345 83 S CA -0.047 58.118 58.200 -0.058 0.000 1.031 83 S CB 1.364 64.570 63.200 0.010 0.000 0.892 83 S HN 0.762 nan 8.310 nan 0.000 0.529 84 A N 2.838 125.611 122.820 -0.079 0.000 1.908 84 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 84 A C 2.015 179.563 177.584 -0.060 0.000 1.181 84 A CA 1.948 53.929 52.037 -0.094 0.000 0.627 84 A CB -0.764 18.204 19.000 -0.054 0.000 0.818 84 A HN 0.931 nan 8.150 nan 0.000 0.445 85 K N -0.297 120.090 120.400 -0.020 0.000 2.281 85 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 85 K C 0.470 177.101 176.600 0.051 0.000 1.046 85 K CA 1.610 57.904 56.287 0.012 0.000 0.938 85 K CB -0.155 32.354 32.500 0.015 0.000 0.737 85 K HN 0.514 nan 8.250 nan 0.000 0.458 86 E N 0.316 120.540 120.200 0.041 0.000 2.609 86 E HA 0.112 4.461 4.350 -0.001 0.000 0.208 86 E C 0.147 176.796 176.600 0.082 0.000 1.013 86 E CA 0.182 56.657 56.400 0.125 0.000 1.093 86 E CB 0.941 30.731 29.700 0.150 0.000 1.129 86 E HN 0.602 nan 8.360 nan 0.000 0.450 87 G N 1.099 109.850 108.800 -0.082 0.000 2.159 87 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.256 87 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.256 87 G C 0.641 175.315 174.900 -0.376 0.000 0.977 87 G CA -0.091 44.778 45.100 -0.384 0.000 0.652 87 G HN 0.510 nan 8.290 nan 0.000 0.531 88 G N -0.890 107.738 108.800 -0.286 0.000 2.553 88 G HA2 0.504 4.464 3.960 -0.001 0.000 0.278 88 G HA3 0.504 4.464 3.960 -0.001 0.000 0.278 88 G C 0.657 175.350 174.900 -0.345 0.000 1.349 88 G CA 0.281 45.178 45.100 -0.339 0.000 1.037 88 G HN 0.128 nan 8.290 nan 0.000 0.508 89 E N -0.627 119.316 120.200 -0.429 0.000 2.479 89 E HA 0.072 4.421 4.350 -0.001 0.000 0.193 89 E C 0.714 177.167 176.600 -0.246 0.000 1.049 89 E CA 0.385 56.547 56.400 -0.396 0.000 0.870 89 E CB 0.365 29.695 29.700 -0.616 0.000 0.944 89 E HN 0.671 nan 8.360 nan 0.000 0.492 90 Q N -1.443 118.243 119.800 -0.190 0.000 2.647 90 Q HA 0.644 4.984 4.340 -0.001 0.000 0.283 90 Q C -1.565 174.500 176.000 0.108 0.000 0.943 90 Q CA -0.896 54.896 55.803 -0.019 0.000 0.813 90 Q CB 1.179 29.954 28.738 0.062 0.000 1.477 90 Q HN -0.075 nan 8.270 nan 0.000 0.393 91 A N 2.028 124.914 122.820 0.111 0.000 2.312 91 A HA 0.821 5.141 4.320 -0.001 0.000 0.326 91 A C -0.918 176.748 177.584 0.136 0.000 1.172 91 A CA -0.619 51.490 52.037 0.119 0.000 0.821 91 A CB 0.753 19.779 19.000 0.043 0.000 1.166 91 A HN 0.600 nan 8.150 nan 0.000 0.493 92 L N 1.017 122.305 121.223 0.109 0.000 2.350 92 L HA 0.534 4.874 4.340 -0.001 0.000 0.260 92 L C 0.755 177.621 176.870 -0.007 0.000 1.015 92 L CA -0.899 53.942 54.840 0.002 0.000 0.821 92 L CB 2.654 44.611 42.059 -0.170 0.000 1.370 92 L HN 0.920 nan 8.230 nan 0.000 0.416 93 T N -3.135 111.411 114.554 -0.014 0.000 2.813 93 T HA 0.081 4.431 4.350 -0.001 0.000 0.297 93 T C 1.077 175.783 174.700 0.010 0.000 1.036 93 T CA -0.235 61.862 62.100 -0.006 0.000 1.044 93 T CB 1.084 69.948 68.868 -0.006 0.000 0.993 93 T HN 0.656 nan 8.240 nan 0.000 0.535 94 T N 1.934 116.496 114.554 0.015 0.000 2.665 94 T HA -0.055 4.295 4.350 -0.001 0.000 0.268 94 T C 2.290 177.037 174.700 0.078 0.000 1.035 94 T CA 1.768 63.899 62.100 0.052 0.000 1.151 94 T CB -1.097 67.792 68.868 0.036 0.000 0.862 94 T HN 0.869 nan 8.240 nan 0.000 0.438 95 G N 0.794 109.611 108.800 0.028 0.000 2.418 95 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 95 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 95 G C 1.526 176.419 174.900 -0.013 0.000 1.158 95 G CA 0.710 45.812 45.100 0.003 0.000 0.771 95 G HN 0.495 nan 8.290 nan 0.000 0.545 96 Q N -1.079 118.711 119.800 -0.016 0.000 2.079 96 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 96 Q C 2.242 178.198 176.000 -0.075 0.000 0.974 96 Q CA 1.344 57.115 55.803 -0.053 0.000 0.840 96 Q CB -0.308 28.389 28.738 -0.068 0.000 0.898 96 Q HN 0.637 nan 8.270 nan 0.000 0.430 97 Y N 1.128 121.313 120.300 -0.191 0.000 2.145 97 Y HA -0.257 4.292 4.550 -0.001 0.000 0.286 97 Y C 1.877 177.707 175.900 -0.117 0.000 1.145 97 Y CA 1.249 59.218 58.100 -0.219 0.000 1.148 97 Y CB -0.064 38.312 38.460 -0.139 0.000 0.981 97 Y HN 0.034 nan 8.280 nan 0.000 0.507 98 I N 0.578 121.110 120.570 -0.064 0.000 2.179 98 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 98 I C 1.942 177.941 176.117 -0.196 0.000 1.088 98 I CA 1.579 62.785 61.300 -0.156 0.000 1.357 98 I CB -1.431 36.539 38.000 -0.049 0.000 1.051 98 I HN 0.257 nan 8.210 nan 0.000 0.409 99 D N 0.682 120.994 120.400 -0.147 0.000 2.123 99 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 99 D C 2.178 178.381 176.300 -0.160 0.000 0.992 99 D CA 0.956 54.866 54.000 -0.149 0.000 0.833 99 D CB -0.362 40.376 40.800 -0.103 0.000 0.954 99 D HN 0.183 nan 8.370 nan 0.000 0.455 100 L N 1.034 122.159 121.223 -0.164 0.000 2.017 100 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 100 L C 1.673 178.429 176.870 -0.191 0.000 1.073 100 L CA 1.636 56.398 54.840 -0.131 0.000 0.745 100 L CB -0.480 41.505 42.059 -0.123 0.000 0.894 100 L HN -0.038 nan 8.230 nan 0.000 0.432 101 N N -0.337 118.216 118.700 -0.246 0.000 2.188 101 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 101 N C 1.919 177.272 175.510 -0.261 0.000 1.018 101 N CA 1.314 54.199 53.050 -0.274 0.000 0.858 101 N CB -0.140 38.173 38.487 -0.291 0.000 0.989 101 N HN 0.422 nan 8.380 nan 0.000 0.426 102 R N 0.922 121.287 120.500 -0.225 0.000 2.081 102 R HA -0.006 4.333 4.340 -0.001 0.000 0.235 102 R C 2.279 178.506 176.300 -0.120 0.000 1.131 102 R CA 1.294 57.287 56.100 -0.178 0.000 0.960 102 R CB -0.278 29.782 30.300 -0.399 0.000 0.856 102 R HN 0.163 nan 8.270 nan 0.000 0.436 103 A N 1.223 123.939 122.820 -0.174 0.000 1.933 103 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 103 A C 2.357 179.803 177.584 -0.231 0.000 1.175 103 A CA 1.614 53.561 52.037 -0.151 0.000 0.628 103 A CB -0.580 18.351 19.000 -0.115 0.000 0.814 103 A HN 0.399 nan 8.150 nan 0.000 0.444 104 A N -0.471 122.086 122.820 -0.438 0.000 1.877 104 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 104 A C 2.220 179.600 177.584 -0.339 0.000 1.186 104 A CA 1.744 53.408 52.037 -0.622 0.000 0.620 104 A CB -1.044 17.062 19.000 -1.490 0.000 0.822 104 A HN 0.390 nan 8.150 nan 0.000 0.443 105 V N 0.927 120.676 119.914 -0.274 0.000 2.282 105 V HA -0.295 3.825 4.120 -0.001 0.000 0.249 105 V C 2.113 178.044 176.094 -0.271 0.000 1.057 105 V CA 2.446 64.613 62.300 -0.221 0.000 1.032 105 V CB -0.838 30.872 31.823 -0.189 0.000 0.645 105 V HN 0.519 nan 8.190 nan 0.000 0.447 106 D N 0.110 120.369 120.400 -0.235 0.000 2.264 106 D HA -0.108 4.532 4.640 -0.001 0.000 0.208 106 D C 2.385 178.635 176.300 -0.083 0.000 0.966 106 D CA 1.551 55.449 54.000 -0.171 0.000 0.864 106 D CB -0.203 40.562 40.800 -0.059 0.000 0.933 106 D HN 0.632 nan 8.370 nan 0.000 0.499 107 S N -0.351 115.295 115.700 -0.089 0.000 2.423 107 S HA -0.015 4.454 4.470 -0.001 0.000 0.231 107 S C 1.961 176.546 174.600 -0.025 0.000 1.014 107 S CA 1.359 59.531 58.200 -0.047 0.000 0.965 107 S CB -0.324 62.847 63.200 -0.050 0.000 0.785 107 S HN 0.321 nan 8.310 nan 0.000 0.495 108 G N 0.845 109.627 108.800 -0.029 0.000 2.162 108 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 108 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 108 G C 0.527 175.429 174.900 0.002 0.000 0.976 108 G CA 0.609 45.706 45.100 -0.005 0.000 0.655 108 G HN 0.577 nan 8.290 nan 0.000 0.533 109 L N -0.087 121.137 121.223 0.001 0.000 2.554 109 L HA 0.347 4.687 4.340 -0.001 0.000 0.225 109 L C 1.309 178.207 176.870 0.047 0.000 1.104 109 L CA 0.656 55.508 54.840 0.020 0.000 0.866 109 L CB 0.451 42.523 42.059 0.021 0.000 1.047 109 L HN 0.378 nan 8.230 nan 0.000 0.468 110 V N -4.620 115.319 119.914 0.042 0.000 2.628 110 V HA 0.407 4.526 4.120 -0.001 0.000 0.306 110 V C 0.096 176.230 176.094 0.066 0.000 1.045 110 V CA -0.676 61.675 62.300 0.084 0.000 0.905 110 V CB 2.101 33.994 31.823 0.116 0.000 0.997 110 V HN 0.021 nan 8.190 nan 0.000 0.436 111 D N 3.197 123.650 120.400 0.089 0.000 2.327 111 D HA 0.238 4.877 4.640 -0.001 0.000 0.205 111 D C 0.341 176.694 176.300 0.090 0.000 0.989 111 D CA 1.264 55.311 54.000 0.077 0.000 0.873 111 D CB 0.603 41.448 40.800 0.075 0.000 0.955 111 D HN 0.637 nan 8.370 nan 0.000 0.515 112 M N 0.507 120.176 119.600 0.115 0.000 2.569 112 M HA 0.423 4.903 4.480 -0.001 0.000 0.279 112 M C -1.019 175.378 176.300 0.161 0.000 1.253 112 M CA -0.848 54.528 55.300 0.126 0.000 0.867 112 M CB 3.413 36.090 32.600 0.129 0.000 1.727 112 M HN -0.222 nan 8.290 nan 0.000 0.467 113 I N -2.165 118.494 120.570 0.147 0.000 2.892 113 I HA 0.689 4.859 4.170 -0.001 0.000 0.306 113 I C -1.468 174.750 176.117 0.168 0.000 1.078 113 I CA -0.617 60.794 61.300 0.186 0.000 1.032 113 I CB 2.265 40.335 38.000 0.116 0.000 1.229 113 I HN 0.600 nan 8.210 nan 0.000 0.435 114 D N 5.350 125.868 120.400 0.196 0.000 2.256 114 D HA 0.488 5.127 4.640 -0.001 0.000 0.240 114 D C -1.358 175.061 176.300 0.198 0.000 1.062 114 D CA -0.269 53.843 54.000 0.187 0.000 0.832 114 D CB 1.822 42.742 40.800 0.201 0.000 1.135 114 D HN 0.574 nan 8.370 nan 0.000 0.484 115 L N 3.149 124.478 121.223 0.177 0.000 2.341 115 L HA 0.341 4.681 4.340 -0.001 0.000 0.278 115 L C 0.349 177.350 176.870 0.218 0.000 1.005 115 L CA -0.859 54.114 54.840 0.221 0.000 0.818 115 L CB 2.051 44.189 42.059 0.132 0.000 1.259 115 L HN 0.289 nan 8.230 nan 0.000 0.418 116 E N 2.110 122.486 120.200 0.294 0.000 2.290 116 E HA 0.005 4.354 4.350 -0.001 0.000 0.277 116 E C 0.657 177.287 176.600 0.049 0.000 1.035 116 E CA -0.378 56.115 56.400 0.155 0.000 0.873 116 E CB 1.555 31.334 29.700 0.131 0.000 1.029 116 E HN 0.409 nan 8.360 nan 0.000 0.419 117 L N 4.103 125.270 121.223 -0.094 0.000 2.051 117 L HA -0.216 4.124 4.340 -0.001 0.000 0.214 117 L C 0.985 177.696 176.870 -0.265 0.000 1.076 117 L CA 1.918 56.589 54.840 -0.282 0.000 0.758 117 L CB -0.181 41.517 42.059 -0.601 0.000 0.890 117 L HN 0.556 nan 8.230 nan 0.000 0.433 118 F N -0.653 119.312 119.950 0.025 0.000 2.676 118 F HA 0.145 4.672 4.527 -0.001 0.000 0.300 118 F C 2.020 177.820 175.800 -0.000 0.000 1.160 118 F CA 0.310 58.317 58.000 0.011 0.000 1.401 118 F CB -1.317 37.686 39.000 0.006 0.000 1.037 118 F HN -0.015 nan 8.300 nan 0.000 0.522 119 T N -0.597 114.038 114.554 0.135 0.000 2.857 119 T HA 0.246 4.596 4.350 -0.001 0.000 0.266 119 T C 1.059 175.814 174.700 0.092 0.000 1.048 119 T CA 1.300 63.447 62.100 0.077 0.000 1.139 119 T CB -0.339 68.602 68.868 0.121 0.000 0.874 119 T HN 0.421 nan 8.240 nan 0.000 0.455 120 G N 0.625 109.489 108.800 0.106 0.000 2.542 120 G HA2 0.118 4.078 3.960 -0.001 0.000 0.391 120 G HA3 0.118 4.078 3.960 -0.001 0.000 0.391 120 G C -0.433 174.510 174.900 0.072 0.000 1.551 120 G CA -0.488 44.665 45.100 0.087 0.000 0.946 120 G HN -0.044 nan 8.290 nan 0.000 0.662 121 D N 0.985 121.424 120.400 0.065 0.000 2.106 121 D HA -0.114 4.526 4.640 -0.001 0.000 0.191 121 D C 1.942 178.265 176.300 0.038 0.000 0.997 121 D CA 1.711 55.739 54.000 0.047 0.000 0.834 121 D CB 0.174 41.000 40.800 0.044 0.000 0.956 121 D HN 0.525 nan 8.370 nan 0.000 0.448 122 D N 0.383 120.804 120.400 0.035 0.000 2.117 122 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 122 D C 2.015 178.331 176.300 0.026 0.000 0.987 122 D CA 0.886 54.902 54.000 0.027 0.000 0.829 122 D CB -0.149 40.664 40.800 0.022 0.000 0.961 122 D HN 0.301 nan 8.370 nan 0.000 0.460 123 E N 0.449 120.670 120.200 0.035 0.000 2.072 123 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 123 E C 2.362 178.985 176.600 0.039 0.000 0.985 123 E CA 0.323 56.745 56.400 0.036 0.000 0.801 123 E CB -0.257 29.479 29.700 0.061 0.000 0.750 123 E HN 0.057 nan 8.360 nan 0.000 0.452 124 V N 1.213 121.158 119.914 0.052 0.000 2.295 124 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 124 V C 1.992 178.097 176.094 0.018 0.000 1.049 124 V CA 1.922 64.249 62.300 0.046 0.000 1.024 124 V CB -0.408 31.443 31.823 0.046 0.000 0.648 124 V HN 0.203 nan 8.190 nan 0.000 0.447 125 K N 0.313 120.724 120.400 0.019 0.000 2.063 125 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 125 K C 2.294 178.902 176.600 0.013 0.000 1.048 125 K CA 1.557 57.853 56.287 0.014 0.000 0.928 125 K CB -0.474 32.040 32.500 0.022 0.000 0.713 125 K HN 0.476 nan 8.250 nan 0.000 0.442 126 A N 0.863 123.692 122.820 0.014 0.000 1.902 126 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 126 A C 2.179 179.774 177.584 0.018 0.000 1.181 126 A CA 2.038 54.084 52.037 0.015 0.000 0.623 126 A CB -0.849 18.148 19.000 -0.004 0.000 0.818 126 A HN 0.276 nan 8.150 nan 0.000 0.443 127 T N -0.594 113.957 114.554 -0.005 0.000 2.896 127 T HA -0.044 4.306 4.350 -0.001 0.000 0.263 127 T C 1.852 176.546 174.700 -0.009 0.000 1.050 127 T CA 1.243 63.338 62.100 -0.008 0.000 1.140 127 T CB -0.299 68.543 68.868 -0.043 0.000 0.877 127 T HN 0.144 nan 8.240 nan 0.000 0.457 128 V N 1.721 121.596 119.914 -0.065 0.000 2.343 128 V HA -0.118 4.001 4.120 -0.001 0.000 0.247 128 V C 2.879 178.803 176.094 -0.283 0.000 1.051 128 V CA 2.034 64.201 62.300 -0.223 0.000 1.036 128 V CB -1.371 30.335 31.823 -0.194 0.000 0.654 128 V HN 0.588 nan 8.190 nan 0.000 0.451 129 G N -1.640 107.121 108.800 -0.064 0.000 2.418 129 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.217 129 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.217 129 G C 1.567 176.535 174.900 0.115 0.000 1.158 129 G CA 1.148 46.273 45.100 0.042 0.000 0.771 129 G HN 0.528 nan 8.290 nan 0.000 0.545 130 Y N 1.945 122.248 120.300 0.005 0.000 2.145 130 Y HA 0.002 4.552 4.550 -0.001 0.000 0.286 130 Y C 2.987 178.975 175.900 0.146 0.000 1.145 130 Y CA 1.309 59.459 58.100 0.083 0.000 1.148 130 Y CB -0.409 38.056 38.460 0.008 0.000 0.981 130 Y HN 0.258 nan 8.280 nan 0.000 0.507 131 A N -0.434 122.445 122.820 0.098 0.000 1.865 131 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 131 A C 1.967 179.623 177.584 0.119 0.000 1.191 131 A CA 2.167 54.223 52.037 0.032 0.000 0.623 131 A CB -1.373 17.604 19.000 -0.039 0.000 0.826 131 A HN 0.747 nan 8.150 nan 0.000 0.444 132 H N -0.941 118.164 119.070 0.059 0.000 2.387 132 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 132 H C 2.309 177.631 175.328 -0.009 0.000 1.090 132 H CA 1.229 57.294 56.048 0.028 0.000 1.332 132 H CB -0.003 29.776 29.762 0.028 0.000 1.386 132 H HN 0.622 nan 8.280 nan 0.000 0.516 133 Q N 0.017 119.870 119.800 0.088 0.000 2.226 133 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 133 Q C 0.753 176.587 176.000 -0.277 0.000 0.975 133 Q CA 1.204 56.945 55.803 -0.104 0.000 0.866 133 Q CB 0.166 28.796 28.738 -0.180 0.000 0.915 133 Q HN 0.683 nan 8.270 nan 0.000 0.440 134 H N -1.111 117.877 119.070 -0.137 0.000 2.505 134 H HA 0.162 4.718 4.556 -0.001 0.000 0.286 134 H C -0.256 175.039 175.328 -0.056 0.000 1.072 134 H CA -0.208 55.761 56.048 -0.133 0.000 1.141 134 H CB 0.357 29.989 29.762 -0.216 0.000 1.550 134 H HN 0.131 nan 8.280 nan 0.000 0.547 135 N N 0.334 119.074 118.700 0.067 0.000 2.725 135 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 135 N C -1.259 174.302 175.510 0.084 0.000 1.103 135 N CA 0.459 53.544 53.050 0.059 0.000 0.707 135 N CB -1.305 37.194 38.487 0.020 0.000 1.043 135 N HN 0.138 nan 8.380 nan 0.000 0.553 136 V N 0.354 120.340 119.914 0.121 0.000 2.394 136 V HA 0.775 4.894 4.120 -0.001 0.000 0.282 136 V C 0.963 177.158 176.094 0.169 0.000 1.031 136 V CA -0.418 61.946 62.300 0.106 0.000 0.881 136 V CB 1.273 33.131 31.823 0.058 0.000 0.982 136 V HN 0.417 nan 8.190 nan 0.000 0.451 137 A N 4.960 127.867 122.820 0.144 0.000 2.332 137 A HA 0.721 5.040 4.320 -0.001 0.000 0.258 137 A C -0.392 177.283 177.584 0.152 0.000 1.087 137 A CA -0.333 51.808 52.037 0.174 0.000 0.802 137 A CB 0.799 19.871 19.000 0.120 0.000 1.042 137 A HN 0.694 nan 8.150 nan 0.000 0.489 138 V N 2.667 122.681 119.914 0.167 0.000 2.444 138 V HA 0.308 4.428 4.120 -0.001 0.000 0.294 138 V C -0.284 175.878 176.094 0.114 0.000 1.022 138 V CA -0.171 62.196 62.300 0.111 0.000 0.850 138 V CB 1.346 33.197 31.823 0.045 0.000 0.992 138 V HN 0.712 nan 8.190 nan 0.000 0.426 139 I N 5.290 125.929 120.570 0.116 0.000 2.325 139 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 139 I C 0.008 176.186 176.117 0.102 0.000 1.019 139 I CA -0.047 61.322 61.300 0.114 0.000 1.302 139 I CB 1.345 39.431 38.000 0.144 0.000 1.401 139 I HN 0.557 nan 8.210 nan 0.000 0.485 140 M N 7.002 126.643 119.600 0.069 0.000 2.238 140 M HA 0.364 4.844 4.480 -0.001 0.000 0.350 140 M C -0.270 176.035 176.300 0.009 0.000 1.138 140 M CA -0.128 55.197 55.300 0.041 0.000 1.040 140 M CB 1.174 33.779 32.600 0.007 0.000 1.639 140 M HN 0.701 nan 8.290 nan 0.000 0.451 141 S N 4.111 119.818 115.700 0.012 0.000 2.634 141 S HA 0.681 5.151 4.470 -0.001 0.000 0.296 141 S C -1.124 173.384 174.600 -0.154 0.000 1.104 141 S CA -0.906 57.256 58.200 -0.063 0.000 0.920 141 S CB 2.034 65.289 63.200 0.091 0.000 1.111 141 S HN 0.867 nan 8.310 nan 0.000 0.493 142 N N 0.310 118.769 118.700 -0.402 0.000 2.452 142 N HA 0.332 5.072 4.740 -0.001 0.000 0.277 142 N C -2.264 172.868 175.510 -0.630 0.000 1.078 142 N CA -0.289 52.571 53.050 -0.317 0.000 0.947 142 N CB 1.607 39.968 38.487 -0.209 0.000 1.655 142 N HN 0.858 nan 8.380 nan 0.000 0.490 143 H N 0.381 119.434 119.070 -0.028 0.000 2.717 143 H HA 0.383 4.939 4.556 -0.001 0.000 0.366 143 H C -1.346 173.904 175.328 -0.129 0.000 1.132 143 H CA -0.622 55.332 56.048 -0.158 0.000 1.180 143 H CB 2.093 31.761 29.762 -0.157 0.000 1.678 143 H HN 0.326 nan 8.280 nan 0.000 0.537 144 D N 2.269 122.561 120.400 -0.180 0.000 2.575 144 D HA 0.129 4.768 4.640 -0.001 0.000 0.250 144 D C -0.566 175.573 176.300 -0.267 0.000 1.279 144 D CA -0.454 53.491 54.000 -0.091 0.000 0.925 144 D CB 0.648 41.433 40.800 -0.025 0.000 1.261 144 D HN 0.427 nan 8.370 nan 0.000 0.567 145 F N 1.687 121.588 119.950 -0.082 0.000 2.732 145 F HA 0.146 4.673 4.527 -0.001 0.000 0.303 145 F C 1.863 177.445 175.800 -0.364 0.000 1.110 145 F CA 0.162 58.026 58.000 -0.227 0.000 1.355 145 F CB 0.373 39.189 39.000 -0.307 0.000 1.081 145 F HN 0.469 nan 8.300 nan 0.000 0.565 146 H N -0.300 118.838 119.070 0.113 0.000 2.927 146 H HA 0.257 4.813 4.556 -0.001 0.000 0.255 146 H C 0.537 175.883 175.328 0.030 0.000 0.974 146 H CA 0.420 56.510 56.048 0.071 0.000 1.199 146 H CB 0.759 30.557 29.762 0.060 0.000 1.447 146 H HN 0.211 nan 8.280 nan 0.000 0.467 147 K N -0.155 120.312 120.400 0.111 0.000 2.617 147 K HA 0.365 4.684 4.320 -0.001 0.000 0.293 147 K C -1.370 175.236 176.600 0.011 0.000 1.034 147 K CA -0.765 55.556 56.287 0.057 0.000 0.884 147 K CB 1.741 34.278 32.500 0.062 0.000 1.541 147 K HN -0.249 nan 8.250 nan 0.000 0.409 148 T N 2.899 117.455 114.554 0.003 0.000 2.788 148 T HA 0.379 4.729 4.350 -0.001 0.000 0.296 148 T C -2.524 172.173 174.700 -0.006 0.000 1.009 148 T CA -1.215 60.877 62.100 -0.013 0.000 0.949 148 T CB 1.164 70.020 68.868 -0.019 0.000 0.946 148 T HN 0.378 nan 8.240 nan 0.000 0.453 149 P HA 0.354 nan 4.420 nan 0.000 0.272 149 P C -0.298 177.000 177.300 -0.004 0.000 1.240 149 P CA -0.572 62.529 63.100 0.001 0.000 0.791 149 P CB 0.374 32.080 31.700 0.009 0.000 0.978 150 A N 1.283 124.102 122.820 -0.001 0.000 2.547 150 A HA 0.282 4.602 4.320 -0.001 0.000 0.233 150 A C 1.711 179.293 177.584 -0.004 0.000 1.067 150 A CA 0.507 52.542 52.037 -0.003 0.000 0.763 150 A CB -0.661 18.339 19.000 -0.000 0.000 1.007 150 A HN 0.609 nan 8.150 nan 0.000 0.506 151 A N 0.897 123.714 122.820 -0.005 0.000 1.917 151 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 151 A C 1.920 179.507 177.584 0.005 0.000 1.182 151 A CA 2.057 54.092 52.037 -0.004 0.000 0.633 151 A CB -0.782 18.216 19.000 -0.004 0.000 0.819 151 A HN 1.016 nan 8.150 nan 0.000 0.448 152 E N -0.366 119.838 120.200 0.007 0.000 2.110 152 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 152 E C 1.804 178.403 176.600 -0.002 0.000 0.988 152 E CA 1.511 57.915 56.400 0.007 0.000 0.804 152 E CB -0.337 29.367 29.700 0.008 0.000 0.745 152 E HN 0.603 nan 8.360 nan 0.000 0.458 153 E N 1.536 121.738 120.200 0.002 0.000 2.072 153 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 153 E C 2.046 178.650 176.600 0.007 0.000 0.982 153 E CA 1.161 57.566 56.400 0.009 0.000 0.803 153 E CB -0.253 29.457 29.700 0.017 0.000 0.755 153 E HN 0.443 nan 8.360 nan 0.000 0.453 154 I N -0.197 120.373 120.570 -0.000 0.000 2.163 154 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 154 I C 2.241 178.348 176.117 -0.016 0.000 1.085 154 I CA 1.011 62.305 61.300 -0.010 0.000 1.347 154 I CB -0.362 37.629 38.000 -0.015 0.000 1.044 154 I HN 0.044 nan 8.210 nan 0.000 0.408 155 V N 0.400 120.308 119.914 -0.010 0.000 2.332 155 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 155 V C 2.462 178.513 176.094 -0.072 0.000 1.055 155 V CA 1.850 64.139 62.300 -0.019 0.000 1.038 155 V CB -0.762 31.068 31.823 0.010 0.000 0.651 155 V HN 0.477 nan 8.190 nan 0.000 0.450 156 Q N -0.431 119.329 119.800 -0.066 0.000 2.061 156 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 156 Q C 2.536 178.500 176.000 -0.060 0.000 0.984 156 Q CA 1.816 57.574 55.803 -0.075 0.000 0.846 156 Q CB -0.228 28.490 28.738 -0.033 0.000 0.902 156 Q HN 0.597 nan 8.270 nan 0.000 0.421 157 R N 0.213 120.691 120.500 -0.037 0.000 2.081 157 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 157 R C 2.354 178.598 176.300 -0.093 0.000 1.131 157 R CA 1.070 57.130 56.100 -0.067 0.000 0.960 157 R CB -0.337 29.930 30.300 -0.054 0.000 0.856 157 R HN 0.239 nan 8.270 nan 0.000 0.436 158 L N 0.166 121.349 121.223 -0.068 0.000 2.083 158 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 158 L C 2.573 179.413 176.870 -0.049 0.000 1.083 158 L CA 1.362 56.172 54.840 -0.052 0.000 0.752 158 L CB -0.327 41.720 42.059 -0.020 0.000 0.899 158 L HN 0.143 nan 8.230 nan 0.000 0.433 159 R N -0.039 120.415 120.500 -0.077 0.000 2.092 159 R HA -0.181 4.159 4.340 -0.001 0.000 0.231 159 R C 2.306 178.565 176.300 -0.068 0.000 1.119 159 R CA 1.149 57.194 56.100 -0.093 0.000 0.970 159 R CB -0.212 29.968 30.300 -0.200 0.000 0.864 159 R HN 0.065 nan 8.270 nan 0.000 0.440 160 K N 1.125 121.482 120.400 -0.073 0.000 2.097 160 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 160 K C 1.914 178.479 176.600 -0.059 0.000 1.049 160 K CA 1.525 57.776 56.287 -0.061 0.000 0.933 160 K CB -0.105 32.355 32.500 -0.067 0.000 0.717 160 K HN 0.057 nan 8.250 nan 0.000 0.442 161 M N 0.229 119.785 119.600 -0.073 0.000 2.108 161 M HA -0.228 4.251 4.480 -0.001 0.000 0.261 161 M C 2.266 178.558 176.300 -0.014 0.000 1.066 161 M CA 1.797 57.064 55.300 -0.055 0.000 1.107 161 M CB -0.332 32.231 32.600 -0.061 0.000 1.356 161 M HN 0.205 nan 8.290 nan 0.000 0.406 162 Q N 0.158 119.955 119.800 -0.005 0.000 2.084 162 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 162 Q C 1.863 177.876 176.000 0.021 0.000 0.978 162 Q CA 1.451 57.265 55.803 0.018 0.000 0.844 162 Q CB -0.224 28.529 28.738 0.024 0.000 0.898 162 Q HN 0.607 nan 8.270 nan 0.000 0.426 163 E N 0.571 120.774 120.200 0.005 0.000 2.153 163 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 163 E C 1.731 178.341 176.600 0.017 0.000 0.988 163 E CA 0.730 57.136 56.400 0.009 0.000 0.811 163 E CB -0.007 29.691 29.700 -0.003 0.000 0.746 163 E HN 0.319 nan 8.360 nan 0.000 0.466 164 L N -0.624 120.605 121.223 0.010 0.000 2.599 164 L HA 0.112 4.452 4.340 -0.001 0.000 0.230 164 L C 1.311 178.201 176.870 0.033 0.000 1.141 164 L CA 0.428 55.277 54.840 0.015 0.000 0.877 164 L CB 0.102 42.159 42.059 -0.003 0.000 1.009 164 L HN 0.328 nan 8.230 nan 0.000 0.447 165 G N -0.183 108.649 108.800 0.053 0.000 2.144 165 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 165 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 165 G C 0.400 175.381 174.900 0.136 0.000 0.988 165 G CA -0.157 45.005 45.100 0.104 0.000 0.659 165 G HN 0.447 nan 8.290 nan 0.000 0.522 166 A N 0.293 123.161 122.820 0.081 0.000 2.540 166 A HA 0.455 4.775 4.320 -0.001 0.000 0.239 166 A C 1.322 178.975 177.584 0.115 0.000 1.061 166 A CA 1.034 53.123 52.037 0.086 0.000 0.758 166 A CB 0.262 19.291 19.000 0.047 0.000 0.991 166 A HN 0.288 nan 8.150 nan 0.000 0.502 167 D N 1.058 121.545 120.400 0.146 0.000 2.149 167 D HA 0.008 4.648 4.640 -0.001 0.000 0.201 167 D C 0.188 176.536 176.300 0.080 0.000 0.972 167 D CA 1.586 55.657 54.000 0.118 0.000 0.835 167 D CB 0.119 41.002 40.800 0.139 0.000 0.966 167 D HN 0.578 nan 8.370 nan 0.000 0.476 168 I N 1.405 122.024 120.570 0.081 0.000 2.517 168 I HA 0.199 4.369 4.170 -0.001 0.000 0.280 168 I C -2.696 173.457 176.117 0.059 0.000 1.061 168 I CA -2.010 59.331 61.300 0.068 0.000 1.091 168 I CB 2.744 40.789 38.000 0.075 0.000 1.205 168 I HN -0.383 nan 8.210 nan 0.000 0.459 169 P HA 0.128 nan 4.420 nan 0.000 0.271 169 P C -0.938 176.373 177.300 0.018 0.000 1.216 169 P CA -0.235 62.875 63.100 0.016 0.000 0.776 169 P CB 0.657 32.361 31.700 0.006 0.000 0.881 170 K N 3.708 124.103 120.400 -0.008 0.000 2.482 170 K HA 0.617 4.937 4.320 -0.001 0.000 0.251 170 K C -1.744 174.787 176.600 -0.117 0.000 0.936 170 K CA -0.743 55.534 56.287 -0.016 0.000 0.791 170 K CB 1.461 33.985 32.500 0.040 0.000 1.213 170 K HN 0.423 nan 8.250 nan 0.000 0.428 171 I N 2.596 123.094 120.570 -0.120 0.000 2.619 171 I HA 0.560 4.730 4.170 -0.001 0.000 0.292 171 I C -1.665 174.341 176.117 -0.186 0.000 1.100 171 I CA -0.520 60.662 61.300 -0.197 0.000 1.043 171 I CB 2.042 39.962 38.000 -0.134 0.000 1.239 171 I HN 0.805 nan 8.210 nan 0.000 0.420 172 A N 7.485 130.140 122.820 -0.275 0.000 2.343 172 A HA 0.776 5.096 4.320 -0.001 0.000 0.308 172 A C -1.149 176.289 177.584 -0.243 0.000 1.092 172 A CA -0.471 51.434 52.037 -0.220 0.000 0.751 172 A CB 1.425 20.309 19.000 -0.192 0.000 1.203 172 A HN 0.742 nan 8.150 nan 0.000 0.452 173 V N -0.020 119.782 119.914 -0.186 0.000 3.074 173 V HA 0.904 5.023 4.120 -0.001 0.000 0.314 173 V C -0.487 175.517 176.094 -0.150 0.000 1.117 173 V CA -1.044 61.158 62.300 -0.164 0.000 1.014 173 V CB 1.879 33.645 31.823 -0.096 0.000 1.057 173 V HN 0.976 nan 8.190 nan 0.000 0.438 174 M N 4.774 124.304 119.600 -0.116 0.000 2.149 174 M HA 0.665 5.145 4.480 -0.001 0.000 0.342 174 M C -2.817 173.467 176.300 -0.027 0.000 1.068 174 M CA -2.327 52.930 55.300 -0.072 0.000 0.991 174 M CB 1.908 34.476 32.600 -0.053 0.000 1.596 174 M HN 0.630 nan 8.290 nan 0.000 0.439 175 P HA 0.192 nan 4.420 nan 0.000 0.280 175 P C -1.086 176.217 177.300 0.006 0.000 1.244 175 P CA -0.002 63.093 63.100 -0.009 0.000 0.784 175 P CB 0.942 32.635 31.700 -0.011 0.000 0.913 176 Q N 0.659 120.465 119.800 0.010 0.000 2.352 176 Q HA 0.116 4.456 4.340 -0.001 0.000 0.212 176 Q C 0.663 176.670 176.000 0.011 0.000 0.888 176 Q CA 0.611 56.424 55.803 0.017 0.000 0.934 176 Q CB 0.527 29.278 28.738 0.022 0.000 1.093 176 Q HN 0.638 nan 8.270 nan 0.000 0.523 177 T N -4.142 110.415 114.554 0.005 0.000 2.816 177 T HA 0.337 4.686 4.350 -0.001 0.000 0.299 177 T C 0.258 174.957 174.700 -0.002 0.000 1.230 177 T CA -0.895 61.206 62.100 0.003 0.000 1.007 177 T CB 1.731 70.600 68.868 0.001 0.000 1.289 177 T HN -0.185 nan 8.240 nan 0.000 0.508 178 K N 0.254 120.654 120.400 -0.001 0.000 2.057 178 K HA 0.039 4.359 4.320 -0.001 0.000 0.207 178 K C 2.566 179.159 176.600 -0.012 0.000 1.049 178 K CA 1.330 57.614 56.287 -0.004 0.000 0.931 178 K CB -0.603 31.897 32.500 -0.000 0.000 0.714 178 K HN 0.670 nan 8.250 nan 0.000 0.440 179 A N 2.063 124.876 122.820 -0.011 0.000 1.940 179 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 179 A C 1.565 179.134 177.584 -0.024 0.000 1.176 179 A CA 2.028 54.055 52.037 -0.017 0.000 0.631 179 A CB -0.486 18.506 19.000 -0.012 0.000 0.814 179 A HN 0.197 nan 8.150 nan 0.000 0.446 180 D N -0.306 120.083 120.400 -0.019 0.000 2.144 180 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 180 D C 2.038 178.318 176.300 -0.034 0.000 0.984 180 D CA 1.363 55.349 54.000 -0.022 0.000 0.834 180 D CB -0.387 40.404 40.800 -0.015 0.000 0.955 180 D HN 0.254 nan 8.370 nan 0.000 0.465 181 V N 1.010 120.904 119.914 -0.033 0.000 2.295 181 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 181 V C 2.620 178.671 176.094 -0.071 0.000 1.049 181 V CA 1.151 63.426 62.300 -0.042 0.000 1.024 181 V CB -0.474 31.333 31.823 -0.027 0.000 0.648 181 V HN 0.210 nan 8.190 nan 0.000 0.447 182 L N -0.434 120.746 121.223 -0.072 0.000 2.141 182 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 182 L C 2.621 179.429 176.870 -0.105 0.000 1.094 182 L CA 1.720 56.497 54.840 -0.106 0.000 0.763 182 L CB -1.058 40.953 42.059 -0.079 0.000 0.908 182 L HN 0.340 nan 8.230 nan 0.000 0.437 183 T N 0.502 115.015 114.554 -0.069 0.000 2.720 183 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 183 T C 1.915 176.576 174.700 -0.065 0.000 1.037 183 T CA 1.166 63.232 62.100 -0.057 0.000 1.144 183 T CB -0.200 68.646 68.868 -0.036 0.000 0.864 183 T HN 0.176 nan 8.240 nan 0.000 0.444 184 L N 0.950 122.133 121.223 -0.068 0.000 2.046 184 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 184 L C 2.165 178.981 176.870 -0.090 0.000 1.077 184 L CA 1.763 56.564 54.840 -0.065 0.000 0.747 184 L CB -1.018 41.007 42.059 -0.057 0.000 0.896 184 L HN 0.344 nan 8.230 nan 0.000 0.432 185 L N -0.647 120.484 121.223 -0.154 0.000 2.093 185 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 185 L C 2.480 179.206 176.870 -0.240 0.000 1.085 185 L CA 1.504 56.179 54.840 -0.277 0.000 0.755 185 L CB -0.909 40.829 42.059 -0.536 0.000 0.904 185 L HN 0.233 nan 8.230 nan 0.000 0.435 186 T N 0.071 114.519 114.554 -0.175 0.000 2.684 186 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 186 T C 2.020 176.695 174.700 -0.043 0.000 1.036 186 T CA 1.477 63.516 62.100 -0.101 0.000 1.148 186 T CB -0.228 68.598 68.868 -0.070 0.000 0.863 186 T HN 0.455 nan 8.240 nan 0.000 0.436 187 A N 1.142 123.942 122.820 -0.033 0.000 1.902 187 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 187 A C 2.553 180.148 177.584 0.018 0.000 1.181 187 A CA 2.138 54.176 52.037 0.001 0.000 0.623 187 A CB -1.221 17.775 19.000 -0.007 0.000 0.818 187 A HN 0.489 nan 8.150 nan 0.000 0.443 188 T N -0.369 114.186 114.554 0.001 0.000 2.708 188 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 188 T C 1.891 176.630 174.700 0.064 0.000 1.037 188 T CA 1.594 63.714 62.100 0.035 0.000 1.146 188 T CB -0.455 68.435 68.868 0.037 0.000 0.865 188 T HN 0.158 nan 8.240 nan 0.000 0.435 189 V N 1.598 121.544 119.914 0.054 0.000 2.295 189 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 189 V C 2.543 178.674 176.094 0.062 0.000 1.049 189 V CA 1.687 64.040 62.300 0.089 0.000 1.024 189 V CB -0.582 31.296 31.823 0.091 0.000 0.648 189 V HN 0.545 nan 8.190 nan 0.000 0.447 190 E N -0.564 119.666 120.200 0.051 0.000 2.051 190 E HA -0.289 4.060 4.350 -0.001 0.000 0.192 190 E C 2.128 178.784 176.600 0.094 0.000 0.991 190 E CA 1.705 58.139 56.400 0.057 0.000 0.799 190 E CB -0.263 29.483 29.700 0.076 0.000 0.748 190 E HN 0.478 nan 8.360 nan 0.000 0.449 191 M N 1.117 120.799 119.600 0.137 0.000 2.086 191 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 191 M C 2.195 178.571 176.300 0.127 0.000 1.067 191 M CA 1.661 57.077 55.300 0.195 0.000 1.116 191 M CB -0.164 32.513 32.600 0.129 0.000 1.348 191 M HN -0.084 nan 8.290 nan 0.000 0.407 192 Q N 0.267 120.116 119.800 0.083 0.000 2.079 192 Q HA -0.177 4.163 4.340 -0.001 0.000 0.200 192 Q C 1.811 177.829 176.000 0.031 0.000 0.974 192 Q CA 1.984 57.824 55.803 0.063 0.000 0.840 192 Q CB -0.190 28.590 28.738 0.070 0.000 0.898 192 Q HN 0.730 nan 8.270 nan 0.000 0.430 193 E N -0.696 119.511 120.200 0.011 0.000 2.170 193 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 193 E C 2.119 178.660 176.600 -0.098 0.000 0.981 193 E CA 0.405 56.789 56.400 -0.026 0.000 0.830 193 E CB 0.228 29.918 29.700 -0.017 0.000 0.775 193 E HN 0.253 nan 8.360 nan 0.000 0.470 194 R N -0.766 119.621 120.500 -0.188 0.000 2.123 194 R HA 0.076 4.415 4.340 -0.001 0.000 0.209 194 R C 1.241 177.231 176.300 -0.515 0.000 1.078 194 R CA 0.714 56.537 56.100 -0.461 0.000 1.028 194 R CB 0.253 30.035 30.300 -0.863 0.000 0.939 194 R HN 0.168 nan 8.270 nan 0.000 0.463 195 Y N -0.187 120.122 120.300 0.015 0.000 2.467 195 Y HA 0.421 4.971 4.550 -0.001 0.000 0.259 195 Y C 0.686 176.594 175.900 0.014 0.000 1.084 195 Y CA -0.665 57.443 58.100 0.013 0.000 1.275 195 Y CB 0.317 38.785 38.460 0.012 0.000 1.208 195 Y HN -0.068 nan 8.280 nan 0.000 0.511 196 A N 1.473 124.381 122.820 0.147 0.000 2.440 196 A HA 0.282 4.602 4.320 -0.001 0.000 0.251 196 A C 0.165 177.789 177.584 0.066 0.000 1.089 196 A CA 0.362 52.458 52.037 0.098 0.000 0.779 196 A CB -0.167 18.880 19.000 0.078 0.000 1.022 196 A HN 0.435 nan 8.150 nan 0.000 0.492 197 D N 0.725 121.160 120.400 0.058 0.000 2.563 197 D HA 0.162 4.802 4.640 -0.001 0.000 0.237 197 D C 0.285 176.606 176.300 0.035 0.000 1.282 197 D CA -0.215 53.810 54.000 0.041 0.000 0.816 197 D CB -0.019 40.805 40.800 0.040 0.000 1.066 197 D HN 0.696 nan 8.370 nan 0.000 0.501 198 R N -1.587 118.937 120.500 0.040 0.000 2.747 198 R HA 0.628 4.968 4.340 -0.001 0.000 0.272 198 R C -3.336 172.989 176.300 0.041 0.000 1.032 198 R CA -1.646 54.476 56.100 0.037 0.000 0.896 198 R CB -0.097 30.226 30.300 0.039 0.000 1.253 198 R HN -0.292 nan 8.270 nan 0.000 0.461 199 P HA 0.247 nan 4.420 nan 0.000 0.272 199 P C -0.565 176.765 177.300 0.049 0.000 1.223 199 P CA -0.395 62.731 63.100 0.043 0.000 0.784 199 P CB 0.505 32.230 31.700 0.041 0.000 0.923 200 I N -1.293 119.308 120.570 0.053 0.000 2.892 200 I HA 0.653 4.823 4.170 -0.001 0.000 0.306 200 I C -1.015 175.139 176.117 0.061 0.000 1.078 200 I CA -1.357 59.974 61.300 0.053 0.000 1.032 200 I CB 2.296 40.326 38.000 0.050 0.000 1.229 200 I HN 0.097 nan 8.210 nan 0.000 0.435 201 I N 3.058 123.666 120.570 0.063 0.000 2.466 201 I HA 0.507 4.677 4.170 -0.001 0.000 0.289 201 I C -0.437 175.715 176.117 0.059 0.000 1.026 201 I CA -0.311 61.039 61.300 0.084 0.000 1.078 201 I CB 2.303 40.380 38.000 0.128 0.000 1.249 201 I HN 0.821 nan 8.210 nan 0.000 0.429 202 T N 4.805 119.396 114.554 0.061 0.000 2.903 202 T HA 0.852 5.201 4.350 -0.001 0.000 0.299 202 T C -0.729 173.994 174.700 0.038 0.000 1.093 202 T CA -0.811 61.306 62.100 0.028 0.000 1.002 202 T CB 2.250 71.129 68.868 0.019 0.000 1.127 202 T HN 0.533 nan 8.240 nan 0.000 0.488 203 M N 0.430 120.030 119.600 0.001 0.000 2.414 203 M HA 0.583 5.063 4.480 -0.001 0.000 0.287 203 M C -1.379 174.899 176.300 -0.036 0.000 1.181 203 M CA -0.740 54.563 55.300 0.004 0.000 0.933 203 M CB 1.357 33.971 32.600 0.023 0.000 1.732 203 M HN 0.672 nan 8.290 nan 0.000 0.486 204 S N 3.246 118.931 115.700 -0.024 0.000 2.422 204 S HA 0.705 5.175 4.470 -0.001 0.000 0.308 204 S C -0.158 174.424 174.600 -0.029 0.000 1.097 204 S CA -0.617 57.560 58.200 -0.038 0.000 1.099 204 S CB 0.450 63.634 63.200 -0.028 0.000 0.976 204 S HN 0.752 nan 8.310 nan 0.000 0.471 205 M N 3.406 122.974 119.600 -0.052 0.000 2.114 205 M HA 0.358 4.837 4.480 -0.001 0.000 0.293 205 M C 0.648 176.946 176.300 -0.004 0.000 1.201 205 M CA 0.077 55.358 55.300 -0.033 0.000 1.107 205 M CB 0.748 33.305 32.600 -0.073 0.000 1.405 205 M HN 1.061 nan 8.290 nan 0.000 0.486 206 S N -0.668 115.042 115.700 0.018 0.000 3.860 206 S HA -0.122 4.347 4.470 -0.001 0.000 0.712 206 S C 0.140 174.754 174.600 0.023 0.000 1.287 206 S CA 0.461 58.676 58.200 0.025 0.000 1.330 206 S CB -0.425 62.788 63.200 0.022 0.000 0.442 206 S HN 0.856 nan 8.310 nan 0.000 0.798 207 K N 0.591 121.005 120.400 0.024 0.000 2.152 207 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 207 K C 2.261 178.873 176.600 0.021 0.000 1.048 207 K CA 1.935 58.236 56.287 0.023 0.000 0.933 207 K CB -0.754 31.759 32.500 0.021 0.000 0.721 207 K HN 0.709 nan 8.250 nan 0.000 0.447 208 T N 0.269 114.834 114.554 0.017 0.000 2.833 208 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 208 T C 1.750 176.457 174.700 0.012 0.000 1.054 208 T CA 1.484 63.592 62.100 0.014 0.000 1.135 208 T CB -0.183 68.691 68.868 0.011 0.000 0.869 208 T HN 0.485 nan 8.240 nan 0.000 0.466 209 G N 0.228 109.035 108.800 0.011 0.000 3.189 209 G HA2 0.175 4.134 3.960 -0.001 0.000 0.225 209 G HA3 0.175 4.134 3.960 -0.001 0.000 0.225 209 G C 1.389 176.303 174.900 0.023 0.000 1.159 209 G CA -0.143 44.962 45.100 0.009 0.000 0.763 209 G HN 0.377 nan 8.290 nan 0.000 0.549 210 V N 0.601 120.533 119.914 0.030 0.000 2.469 210 V HA -0.168 3.951 4.120 -0.001 0.000 0.251 210 V C 2.515 178.640 176.094 0.052 0.000 1.064 210 V CA 1.720 64.044 62.300 0.040 0.000 1.066 210 V CB -0.194 31.652 31.823 0.038 0.000 0.667 210 V HN 0.365 nan 8.190 nan 0.000 0.461 211 I N 0.989 121.591 120.570 0.053 0.000 2.335 211 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 211 I C 2.649 178.825 176.117 0.098 0.000 1.129 211 I CA 2.078 63.424 61.300 0.076 0.000 1.402 211 I CB -0.337 37.711 38.000 0.080 0.000 1.069 211 I HN 0.581 nan 8.210 nan 0.000 0.424 212 S N 0.066 115.812 115.700 0.076 0.000 2.447 212 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 212 S C 2.037 176.694 174.600 0.096 0.000 1.006 212 S CA 0.656 58.906 58.200 0.084 0.000 0.957 212 S CB -0.570 62.652 63.200 0.037 0.000 0.773 212 S HN 0.517 nan 8.310 nan 0.000 0.507 213 R N 0.222 120.773 120.500 0.085 0.000 2.276 213 R HA 0.357 4.696 4.340 -0.001 0.000 0.196 213 R C 1.499 177.850 176.300 0.085 0.000 0.961 213 R CA 0.466 56.621 56.100 0.091 0.000 1.024 213 R CB -0.177 30.176 30.300 0.088 0.000 0.940 213 R HN 0.442 nan 8.270 nan 0.000 0.480 214 L N -1.060 120.214 121.223 0.085 0.000 2.500 214 L HA 0.287 4.627 4.340 -0.001 0.000 0.219 214 L C 1.543 178.457 176.870 0.073 0.000 1.057 214 L CA 0.107 54.990 54.840 0.071 0.000 0.854 214 L CB 0.210 42.307 42.059 0.063 0.000 1.078 214 L HN -0.018 nan 8.230 nan 0.000 0.480 215 A N 0.304 123.191 122.820 0.110 0.000 2.640 215 A HA 0.383 4.703 4.320 -0.001 0.000 0.282 215 A C 1.805 179.454 177.584 0.109 0.000 1.357 215 A CA 0.428 52.525 52.037 0.101 0.000 0.946 215 A CB -0.700 18.431 19.000 0.218 0.000 1.065 215 A HN 0.319 nan 8.150 nan 0.000 0.541 216 G N 0.007 108.864 108.800 0.096 0.000 2.422 216 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 216 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 216 G C 1.287 176.218 174.900 0.052 0.000 1.140 216 G CA 1.040 46.198 45.100 0.097 0.000 0.775 216 G HN 0.658 nan 8.290 nan 0.000 0.545 217 E N 0.230 120.440 120.200 0.016 0.000 2.077 217 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 217 E C 2.734 179.299 176.600 -0.058 0.000 0.989 217 E CA 1.671 58.073 56.400 0.002 0.000 0.800 217 E CB -0.063 29.656 29.700 0.032 0.000 0.746 217 E HN 0.363 nan 8.360 nan 0.000 0.452 218 V N -1.585 118.225 119.914 -0.173 0.000 2.407 218 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 218 V C 1.907 177.800 176.094 -0.334 0.000 1.041 218 V CA 1.231 63.324 62.300 -0.345 0.000 1.040 218 V CB -0.787 30.654 31.823 -0.636 0.000 0.671 218 V HN 0.137 nan 8.190 nan 0.000 0.455 219 F N 2.046 122.009 119.950 0.022 0.000 2.569 219 F HA 0.594 5.120 4.527 -0.001 0.000 0.295 219 F C 2.032 177.846 175.800 0.022 0.000 1.115 219 F CA 0.554 58.567 58.000 0.020 0.000 1.450 219 F CB -0.190 38.822 39.000 0.020 0.000 1.107 219 F HN 0.435 nan 8.300 nan 0.000 0.563 220 G N -0.263 108.634 108.800 0.162 0.000 2.151 220 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.140 220 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.140 220 G C 0.058 175.015 174.900 0.095 0.000 1.020 220 G CA -0.018 45.147 45.100 0.108 0.000 0.688 220 G HN 0.312 nan 8.290 nan 0.000 0.500 221 S N 0.171 115.933 115.700 0.104 0.000 2.475 221 S HA 0.691 5.161 4.470 -0.001 0.000 0.281 221 S C 1.452 176.094 174.600 0.071 0.000 1.198 221 S CA 0.784 59.037 58.200 0.089 0.000 1.063 221 S CB 1.211 64.471 63.200 0.100 0.000 0.972 221 S HN 1.440 nan 8.310 nan 0.000 0.486 222 A N 3.998 126.855 122.820 0.060 0.000 2.169 222 A HA 0.634 4.953 4.320 -0.001 0.000 0.212 222 A C 0.902 178.506 177.584 0.034 0.000 1.153 222 A CA 0.715 52.778 52.037 0.043 0.000 0.756 222 A CB -0.250 18.774 19.000 0.041 0.000 0.813 222 A HN 1.201 nan 8.150 nan 0.000 0.471 223 A N -2.237 120.610 122.820 0.046 0.000 2.609 223 A HA 0.710 5.030 4.320 -0.001 0.000 0.291 223 A C -0.490 177.126 177.584 0.053 0.000 1.096 223 A CA 0.147 52.196 52.037 0.020 0.000 0.684 223 A CB 0.949 19.944 19.000 -0.008 0.000 1.282 223 A HN 0.491 nan 8.150 nan 0.000 0.412 224 T N -0.152 114.406 114.554 0.008 0.000 2.982 224 T HA 0.613 4.963 4.350 -0.001 0.000 0.321 224 T C -1.791 172.913 174.700 0.007 0.000 1.229 224 T CA -0.271 61.883 62.100 0.089 0.000 1.044 224 T CB 0.357 69.275 68.868 0.083 0.000 1.184 224 T HN 0.472 nan 8.240 nan 0.000 0.477 225 F N 2.474 122.448 119.950 0.041 0.000 2.404 225 F HA 0.664 5.190 4.527 -0.001 0.000 0.345 225 F C 1.196 177.007 175.800 0.019 0.000 1.110 225 F CA 0.098 58.118 58.000 0.032 0.000 1.130 225 F CB 1.596 40.619 39.000 0.037 0.000 1.129 225 F HN 0.721 nan 8.300 nan 0.000 0.500 226 G N 0.771 109.641 108.800 0.116 0.000 2.600 226 G HA2 0.731 4.691 3.960 -0.001 0.000 0.303 226 G HA3 0.731 4.691 3.960 -0.001 0.000 0.303 226 G C -1.736 173.182 174.900 0.030 0.000 1.253 226 G CA -0.962 44.175 45.100 0.061 0.000 0.974 226 G HN 0.840 nan 8.290 nan 0.000 0.483 227 A N -0.364 122.452 122.820 -0.005 0.000 2.324 227 A HA 0.686 5.006 4.320 -0.001 0.000 0.330 227 A C 0.540 178.047 177.584 -0.130 0.000 1.165 227 A CA -0.516 51.493 52.037 -0.048 0.000 0.813 227 A CB 1.747 20.740 19.000 -0.011 0.000 1.197 227 A HN 0.719 nan 8.150 nan 0.000 0.484 228 V N 2.121 121.884 119.914 -0.251 0.000 2.502 228 V HA 0.031 4.151 4.120 -0.001 0.000 0.234 228 V C 2.009 178.000 176.094 -0.172 0.000 1.072 228 V CA 1.569 63.666 62.300 -0.339 0.000 1.094 228 V CB -0.539 30.767 31.823 -0.862 0.000 0.761 228 V HN 0.939 nan 8.190 nan 0.000 0.489 229 K N 0.518 120.851 120.400 -0.112 0.000 2.329 229 K HA 0.209 4.529 4.320 -0.001 0.000 0.198 229 K C 0.392 176.993 176.600 0.003 0.000 1.085 229 K CA 0.306 56.584 56.287 -0.014 0.000 0.961 229 K CB 0.469 32.999 32.500 0.049 0.000 0.971 229 K HN 0.489 nan 8.250 nan 0.000 0.502 230 K N 0.068 120.475 120.400 0.012 0.000 2.502 230 K HA 0.570 4.890 4.320 -0.001 0.000 0.257 230 K C -1.304 175.306 176.600 0.016 0.000 0.938 230 K CA -0.870 55.426 56.287 0.015 0.000 0.819 230 K CB 2.145 34.659 32.500 0.023 0.000 1.333 230 K HN -0.100 nan 8.250 nan 0.000 0.434 231 A N 1.088 123.919 122.820 0.019 0.000 2.445 231 A HA 0.216 4.536 4.320 -0.001 0.000 0.242 231 A C 0.845 178.446 177.584 0.028 0.000 1.075 231 A CA 0.033 52.087 52.037 0.029 0.000 0.777 231 A CB 0.147 19.167 19.000 0.032 0.000 1.013 231 A HN 0.897 nan 8.150 nan 0.000 0.493 232 S N 0.294 116.017 115.700 0.038 0.000 2.575 232 S HA 0.539 5.009 4.470 -0.001 0.000 0.215 232 S C 0.415 175.023 174.600 0.015 0.000 0.966 232 S CA 0.409 58.621 58.200 0.019 0.000 0.911 232 S CB -0.315 62.898 63.200 0.023 0.000 0.780 232 S HN 2.024 nan 8.310 nan 0.000 0.514 233 A N 0.929 123.771 122.820 0.038 0.000 2.597 233 A HA 0.697 5.017 4.320 -0.001 0.000 0.292 233 A C -3.377 174.260 177.584 0.087 0.000 1.057 233 A CA -1.470 50.627 52.037 0.099 0.000 0.674 233 A CB 0.091 19.150 19.000 0.098 0.000 1.278 233 A HN 0.124 nan 8.150 nan 0.000 0.416 234 P HA 0.389 nan 4.420 nan 0.000 0.268 234 P C 1.053 178.385 177.300 0.054 0.000 1.204 234 P CA 2.100 65.246 63.100 0.078 0.000 0.768 234 P CB 0.770 32.528 31.700 0.095 0.000 0.842 235 G N 1.473 110.299 108.800 0.043 0.000 2.195 235 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 235 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 235 G C 0.097 175.024 174.900 0.046 0.000 0.984 235 G CA -0.380 44.744 45.100 0.039 0.000 0.633 235 G HN 0.575 nan 8.290 nan 0.000 0.525 236 Q N 0.579 120.411 119.800 0.054 0.000 2.364 236 Q HA 0.549 4.889 4.340 -0.001 0.000 0.267 236 Q C 1.127 177.156 176.000 0.048 0.000 0.999 236 Q CA 0.510 56.353 55.803 0.067 0.000 0.886 236 Q CB 1.059 29.848 28.738 0.084 0.000 1.243 236 Q HN 0.802 nan 8.270 nan 0.000 0.415 237 I N -1.745 118.852 120.570 0.046 0.000 3.076 237 I HA 0.506 4.676 4.170 -0.001 0.000 0.313 237 I C 0.170 176.300 176.117 0.020 0.000 1.053 237 I CA -1.181 60.137 61.300 0.030 0.000 1.048 237 I CB 1.528 39.546 38.000 0.030 0.000 1.264 237 I HN 0.568 nan 8.210 nan 0.000 0.498 238 S N 1.592 117.298 115.700 0.009 0.000 2.563 238 S HA 0.077 4.547 4.470 -0.001 0.000 0.284 238 S C 0.989 175.588 174.600 -0.002 0.000 1.331 238 S CA -0.566 57.630 58.200 -0.005 0.000 1.047 238 S CB 1.278 64.475 63.200 -0.006 0.000 0.859 238 S HN 0.544 nan 8.310 nan 0.000 0.514 239 V N 3.273 123.177 119.914 -0.016 0.000 2.332 239 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 239 V C 2.920 179.021 176.094 0.012 0.000 1.055 239 V CA 2.375 64.676 62.300 0.002 0.000 1.038 239 V CB -1.772 30.055 31.823 0.007 0.000 0.651 239 V HN 1.052 nan 8.190 nan 0.000 0.450 240 A N -0.161 122.662 122.820 0.005 0.000 1.883 240 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 240 A C 2.027 179.616 177.584 0.008 0.000 1.186 240 A CA 2.124 54.165 52.037 0.006 0.000 0.624 240 A CB -0.634 18.367 19.000 0.002 0.000 0.822 240 A HN 0.543 nan 8.150 nan 0.000 0.444 241 D N -0.598 119.807 120.400 0.009 0.000 2.144 241 D HA -0.096 4.543 4.640 -0.001 0.000 0.200 241 D C 1.843 178.153 176.300 0.017 0.000 0.978 241 D CA 1.036 55.043 54.000 0.012 0.000 0.833 241 D CB -0.358 40.450 40.800 0.013 0.000 0.961 241 D HN 0.318 nan 8.370 nan 0.000 0.470 242 L N 1.087 122.322 121.223 0.019 0.000 2.017 242 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 242 L C 2.310 179.192 176.870 0.020 0.000 1.073 242 L CA 1.690 56.544 54.840 0.024 0.000 0.745 242 L CB -0.492 41.584 42.059 0.028 0.000 0.894 242 L HN -0.188 nan 8.230 nan 0.000 0.432 243 R N -0.976 119.533 120.500 0.015 0.000 2.081 243 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 243 R C 2.170 178.475 176.300 0.009 0.000 1.131 243 R CA 2.044 58.149 56.100 0.007 0.000 0.960 243 R CB -0.883 29.418 30.300 0.003 0.000 0.856 243 R HN 0.440 nan 8.270 nan 0.000 0.436 244 T N -0.247 114.314 114.554 0.011 0.000 2.635 244 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 244 T C 1.746 176.456 174.700 0.017 0.000 1.040 244 T CA 1.855 63.962 62.100 0.012 0.000 1.156 244 T CB -0.347 68.527 68.868 0.011 0.000 0.863 244 T HN 0.038 nan 8.240 nan 0.000 0.430 245 V N 1.344 121.270 119.914 0.020 0.000 2.358 245 V HA -0.073 4.047 4.120 -0.001 0.000 0.246 245 V C 2.491 178.602 176.094 0.028 0.000 1.047 245 V CA 1.330 63.644 62.300 0.024 0.000 1.035 245 V CB -0.702 31.137 31.823 0.027 0.000 0.658 245 V HN 0.438 nan 8.190 nan 0.000 0.452 246 L N -0.253 120.986 121.223 0.026 0.000 2.083 246 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 246 L C 2.596 179.493 176.870 0.045 0.000 1.083 246 L CA 1.886 56.744 54.840 0.029 0.000 0.752 246 L CB -1.051 41.016 42.059 0.012 0.000 0.899 246 L HN 0.353 nan 8.230 nan 0.000 0.433 247 T N 0.094 114.670 114.554 0.036 0.000 2.777 247 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 247 T C 1.951 176.694 174.700 0.072 0.000 1.040 247 T CA 1.150 63.284 62.100 0.056 0.000 1.141 247 T CB -0.148 68.737 68.868 0.029 0.000 0.868 247 T HN 0.174 nan 8.240 nan 0.000 0.444 248 I N 0.790 121.385 120.570 0.043 0.000 2.208 248 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 248 I C 2.242 178.376 176.117 0.027 0.000 1.097 248 I CA 1.278 62.595 61.300 0.029 0.000 1.363 248 I CB -0.359 37.652 38.000 0.019 0.000 1.051 248 I HN 0.198 nan 8.210 nan 0.000 0.413 249 L N -0.434 120.810 121.223 0.035 0.000 2.093 249 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 249 L C 2.690 179.582 176.870 0.037 0.000 1.085 249 L CA 1.322 56.176 54.840 0.022 0.000 0.755 249 L CB -0.784 41.285 42.059 0.017 0.000 0.904 249 L HN 0.309 nan 8.230 nan 0.000 0.435 250 H N 0.324 119.381 119.070 -0.022 0.000 2.387 250 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 250 H C 2.072 177.388 175.328 -0.022 0.000 1.090 250 H CA 1.675 57.709 56.048 -0.023 0.000 1.332 250 H CB 0.176 29.927 29.762 -0.017 0.000 1.386 250 H HN 0.324 nan 8.280 nan 0.000 0.516 251 Q N -0.086 119.696 119.800 -0.029 0.000 2.403 251 Q HA 0.249 4.589 4.340 -0.001 0.000 0.203 251 Q C 0.768 176.724 176.000 -0.073 0.000 0.932 251 Q CA 0.075 55.833 55.803 -0.074 0.000 0.945 251 Q CB 0.572 29.311 28.738 0.002 0.000 1.045 251 Q HN 0.468 nan 8.270 nan 0.000 0.511 252 A N 0.000 122.782 122.820 -0.064 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 252 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486