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 2r5c_1_A DATA FIRST_RESID 11 DATA SEQUENCE NKFDLPKRYQ GSTKSVWVEY IQLAAQYKPL NLGQGFPDYH APKYALNALA DATA SEQUENCE AAANSPDPLA NQYTRGFGHP RLVQALSKLY SQLVDRTINP MTEVLVTVGA DATA SEQUENCE YEALYATIQG HVDEGDEVII IEPFFDCYEP MVKAAGGIPR FIPLKPNKTG DATA SEQUENCE GTISSADWVL DNNELEALFN EKTKMIIINT PHNPLGKVMD RAELEVVANL DATA SEQUENCE CKKWNVLCVS DEVYEHMVFE PFEHIRICTL PGMWERTITI GSAGXTFSLT DATA SEQUENCE GWKIGWAYGP EALLKNLQMV HQNCVYTCAT PIQEAIAVGF ETELKRLKSP DATA SEQUENCE ECYFNSISGE LMAKRDYMAS FLAEVGMNPT VPQGGYFMVA DWSSLDSKVD DATA SEQUENCE LTQETDARKD YRFTKWMTKS VGLQGIPPSA FYSEPNKHLG EDFVRYCFFK DATA SEQUENCE KDENLQKAAE ILRKWKGSS 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.469 175.510 -0.068 0.000 1.280 11 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 11 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 12 K N 0.307 120.617 120.400 -0.151 0.000 2.074 12 K HA 0.034 4.350 4.320 -0.007 0.000 0.209 12 K C 0.204 176.511 176.600 -0.488 0.000 1.048 12 K CA 1.797 57.843 56.287 -0.402 0.000 0.926 12 K CB -0.223 31.907 32.500 -0.616 0.000 0.713 12 K HN 0.236 nan 8.250 nan 0.000 0.444 13 F N 0.784 120.744 119.950 0.017 0.000 2.698 13 F HA 0.295 4.817 4.527 -0.008 0.000 0.304 13 F C -0.109 175.701 175.800 0.017 0.000 1.108 13 F CA -1.047 56.962 58.000 0.016 0.000 1.263 13 F CB 0.029 39.035 39.000 0.011 0.000 1.013 13 F HN -0.126 nan 8.300 nan 0.000 0.532 14 D N 0.706 121.177 120.400 0.119 0.000 2.346 14 D HA 0.050 4.685 4.640 -0.007 0.000 0.236 14 D C 0.422 176.777 176.300 0.092 0.000 1.259 14 D CA 0.298 54.350 54.000 0.087 0.000 0.898 14 D CB 0.681 41.513 40.800 0.054 0.000 1.178 14 D HN -0.039 nan 8.370 nan 0.000 0.457 15 L N 1.713 122.986 121.223 0.082 0.000 2.483 15 L HA 0.148 4.484 4.340 -0.007 0.000 0.276 15 L C -1.689 175.271 176.870 0.149 0.000 1.213 15 L CA -1.024 53.877 54.840 0.102 0.000 0.843 15 L CB -0.309 41.809 42.059 0.097 0.000 1.107 15 L HN 0.294 nan 8.230 nan 0.000 0.487 16 P HA -0.011 nan 4.420 nan 0.000 0.270 16 P C 0.239 177.651 177.300 0.187 0.000 1.227 16 P CA -0.259 62.958 63.100 0.195 0.000 0.788 16 P CB 0.549 32.401 31.700 0.254 0.000 0.926 17 K N 1.630 122.086 120.400 0.092 0.000 2.063 17 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 17 K C 1.838 178.449 176.600 0.018 0.000 1.048 17 K CA 1.344 57.663 56.287 0.053 0.000 0.928 17 K CB -0.113 32.398 32.500 0.018 0.000 0.713 17 K HN 0.361 nan 8.250 nan 0.000 0.442 18 R N -0.237 120.217 120.500 -0.077 0.000 2.377 18 R HA -0.135 4.201 4.340 -0.007 0.000 0.207 18 R C -0.271 175.770 176.300 -0.432 0.000 1.075 18 R CA 0.911 56.849 56.100 -0.270 0.000 1.035 18 R CB -0.319 29.753 30.300 -0.381 0.000 0.857 18 R HN 0.226 nan 8.270 nan 0.000 0.475 19 Y N 1.105 121.434 120.300 0.048 0.000 2.902 19 Y HA 0.242 4.790 4.550 -0.003 0.000 0.353 19 Y C 1.293 177.221 175.900 0.046 0.000 1.116 19 Y CA -0.873 57.260 58.100 0.054 0.000 1.222 19 Y CB 0.879 39.377 38.460 0.064 0.000 1.302 19 Y HN -0.069 nan 8.280 nan 0.000 0.590 20 Q N 1.706 121.574 119.800 0.114 0.000 2.016 20 Q HA -0.045 4.291 4.340 -0.007 0.000 0.200 20 Q C 1.530 177.586 176.000 0.093 0.000 0.978 20 Q CA 1.557 57.412 55.803 0.088 0.000 0.833 20 Q CB -0.080 28.688 28.738 0.050 0.000 0.895 20 Q HN 0.834 nan 8.270 nan 0.000 0.427 21 G N 1.128 109.987 108.800 0.099 0.000 3.702 21 G HA2 0.141 4.097 3.960 -0.007 0.000 0.288 21 G HA3 0.141 4.097 3.960 -0.007 0.000 0.288 21 G C -0.331 174.629 174.900 0.099 0.000 1.193 21 G CA 0.152 45.304 45.100 0.087 0.000 0.952 21 G HN 0.254 nan 8.290 nan 0.000 0.544 22 S N -0.106 115.662 115.700 0.113 0.000 2.422 22 S HA 0.514 4.979 4.470 -0.007 0.000 0.283 22 S C 0.015 174.668 174.600 0.089 0.000 1.163 22 S CA -0.468 57.809 58.200 0.128 0.000 1.054 22 S CB 1.657 64.946 63.200 0.149 0.000 0.967 22 S HN 0.065 nan 8.310 nan 0.000 0.499 23 T N 2.824 117.431 114.554 0.088 0.000 2.888 23 T HA 0.378 4.723 4.350 -0.007 0.000 0.284 23 T C -0.222 174.519 174.700 0.067 0.000 1.017 23 T CA -0.886 61.254 62.100 0.066 0.000 1.022 23 T CB 0.564 69.466 68.868 0.056 0.000 1.013 23 T HN 0.713 nan 8.240 nan 0.000 0.465 24 K N 2.436 122.868 120.400 0.053 0.000 2.436 24 K HA 0.207 4.523 4.320 -0.007 0.000 0.275 24 K C 0.597 177.226 176.600 0.048 0.000 0.999 24 K CA -0.217 56.105 56.287 0.058 0.000 0.980 24 K CB 0.404 32.935 32.500 0.052 0.000 0.919 24 K HN 0.757 nan 8.250 nan 0.000 0.484 25 S N 0.883 116.622 115.700 0.065 0.000 2.564 25 S HA -0.010 4.455 4.470 -0.007 0.000 0.278 25 S C 1.239 175.782 174.600 -0.095 0.000 1.333 25 S CA -0.881 57.313 58.200 -0.010 0.000 1.048 25 S CB 1.541 64.837 63.200 0.160 0.000 0.900 25 S HN 0.489 nan 8.310 nan 0.000 0.505 26 V N 3.334 123.059 119.914 -0.315 0.000 2.527 26 V HA -0.205 3.911 4.120 -0.007 0.000 0.255 26 V C 1.564 177.555 176.094 -0.173 0.000 1.081 26 V CA 1.944 64.059 62.300 -0.308 0.000 1.092 26 V CB -1.074 30.350 31.823 -0.666 0.000 0.673 26 V HN 0.949 nan 8.190 nan 0.000 0.470 27 W N -0.498 120.870 121.300 0.115 0.000 2.333 27 W HA -0.177 4.478 4.660 -0.008 0.000 0.316 27 W C 2.345 178.950 176.519 0.144 0.000 1.215 27 W CA 1.492 58.911 57.345 0.124 0.000 1.278 27 W CB -1.176 28.342 29.460 0.097 0.000 1.154 27 W HN 0.089 nan 8.180 nan 0.000 0.486 28 V N 1.582 121.680 119.914 0.306 0.000 2.231 28 V HA -0.399 3.716 4.120 -0.007 0.000 0.248 28 V C 2.295 178.485 176.094 0.159 0.000 1.054 28 V CA 2.590 65.010 62.300 0.200 0.000 1.015 28 V CB -1.492 30.412 31.823 0.135 0.000 0.638 28 V HN 0.416 nan 8.190 nan 0.000 0.444 29 E N -0.644 119.633 120.200 0.128 0.000 2.209 29 E HA -0.265 4.081 4.350 -0.007 0.000 0.196 29 E C 2.004 178.549 176.600 -0.090 0.000 0.993 29 E CA 1.922 58.335 56.400 0.021 0.000 0.819 29 E CB -0.431 29.273 29.700 0.006 0.000 0.745 29 E HN 0.732 nan 8.360 nan 0.000 0.477 30 Y N 0.376 120.711 120.300 0.059 0.000 2.448 30 Y HA 0.151 4.697 4.550 -0.008 0.000 0.289 30 Y C 2.076 178.032 175.900 0.093 0.000 1.114 30 Y CA 0.315 58.449 58.100 0.057 0.000 1.235 30 Y CB 0.173 38.657 38.460 0.040 0.000 1.045 30 Y HN -0.008 nan 8.280 nan 0.000 0.554 31 I N -0.099 120.614 120.570 0.238 0.000 2.179 31 I HA -0.338 3.828 4.170 -0.007 0.000 0.242 31 I C 2.132 178.314 176.117 0.108 0.000 1.088 31 I CA 1.541 62.945 61.300 0.173 0.000 1.357 31 I CB -0.316 37.787 38.000 0.173 0.000 1.051 31 I HN 0.242 nan 8.210 nan 0.000 0.409 32 Q N -0.035 119.813 119.800 0.079 0.000 2.124 32 Q HA -0.224 4.112 4.340 -0.007 0.000 0.202 32 Q C 2.259 178.284 176.000 0.041 0.000 0.977 32 Q CA 1.392 57.223 55.803 0.045 0.000 0.850 32 Q CB -0.192 28.562 28.738 0.026 0.000 0.901 32 Q HN 0.387 nan 8.270 nan 0.000 0.429 33 L N 0.192 121.420 121.223 0.009 0.000 2.093 33 L HA -0.053 4.283 4.340 -0.007 0.000 0.208 33 L C 2.044 178.982 176.870 0.113 0.000 1.085 33 L CA 1.690 56.547 54.840 0.028 0.000 0.755 33 L CB -0.426 41.544 42.059 -0.148 0.000 0.904 33 L HN 0.111 nan 8.230 nan 0.000 0.435 34 A N -0.958 121.917 122.820 0.092 0.000 2.066 34 A HA 0.107 4.423 4.320 -0.007 0.000 0.218 34 A C 2.344 179.981 177.584 0.088 0.000 1.157 34 A CA 1.155 53.252 52.037 0.100 0.000 0.670 34 A CB -0.753 18.309 19.000 0.103 0.000 0.804 34 A HN 0.497 nan 8.150 nan 0.000 0.453 35 A N -0.731 122.134 122.820 0.076 0.000 1.970 35 A HA -0.080 4.235 4.320 -0.007 0.000 0.216 35 A C 2.127 179.725 177.584 0.024 0.000 1.170 35 A CA 1.475 53.541 52.037 0.048 0.000 0.645 35 A CB -0.359 18.665 19.000 0.040 0.000 0.816 35 A HN 0.637 nan 8.150 nan 0.000 0.447 36 Q N -1.687 118.134 119.800 0.034 0.000 2.033 36 Q HA -0.130 4.205 4.340 -0.007 0.000 0.196 36 Q C 1.497 177.402 176.000 -0.158 0.000 0.970 36 Q CA 1.568 57.333 55.803 -0.063 0.000 0.828 36 Q CB -0.168 28.545 28.738 -0.042 0.000 0.895 36 Q HN 0.697 nan 8.270 nan 0.000 0.440 37 Y N 0.469 120.747 120.300 -0.037 0.000 2.510 37 Y HA 0.174 4.720 4.550 -0.008 0.000 0.273 37 Y C 0.029 175.906 175.900 -0.038 0.000 1.119 37 Y CA 0.125 58.198 58.100 -0.046 0.000 1.286 37 Y CB 0.692 39.111 38.460 -0.068 0.000 1.061 37 Y HN -0.047 nan 8.280 nan 0.000 0.542 38 K N 1.009 121.474 120.400 0.110 0.000 3.689 38 K HA -0.166 4.150 4.320 -0.007 0.000 0.276 38 K C -2.686 173.945 176.600 0.051 0.000 0.932 38 K CA 0.387 56.710 56.287 0.060 0.000 0.758 38 K CB -1.591 30.926 32.500 0.029 0.000 1.500 38 K HN 0.369 nan 8.250 nan 0.000 0.448 39 P HA 0.115 nan 4.420 nan 0.000 0.277 39 P C 0.176 177.479 177.300 0.005 0.000 1.271 39 P CA -0.855 62.250 63.100 0.008 0.000 0.795 39 P CB 0.738 32.428 31.700 -0.016 0.000 1.101 40 L N 1.965 123.180 121.223 -0.014 0.000 2.530 40 L HA 0.110 4.446 4.340 -0.007 0.000 0.273 40 L C 0.442 177.319 176.870 0.011 0.000 1.141 40 L CA 0.190 55.026 54.840 -0.008 0.000 0.905 40 L CB -0.922 41.120 42.059 -0.029 0.000 1.202 40 L HN 0.288 nan 8.230 nan 0.000 0.473 41 N N 4.814 123.528 118.700 0.023 0.000 2.462 41 N HA 0.153 4.889 4.740 -0.007 0.000 0.242 41 N C -0.023 175.516 175.510 0.048 0.000 1.010 41 N CA -0.315 52.757 53.050 0.037 0.000 0.939 41 N CB 1.003 39.503 38.487 0.022 0.000 1.127 41 N HN 0.522 nan 8.380 nan 0.000 0.509 42 L N 2.692 123.986 121.223 0.119 0.000 2.741 42 L HA 0.386 4.721 4.340 -0.007 0.000 0.237 42 L C 1.791 178.787 176.870 0.210 0.000 1.178 42 L CA 0.121 55.081 54.840 0.200 0.000 0.973 42 L CB 0.292 42.552 42.059 0.335 0.000 1.255 42 L HN 0.667 nan 8.230 nan 0.000 0.498 43 G N -1.521 107.351 108.800 0.119 0.000 2.744 43 G HA2 -0.013 3.942 3.960 -0.007 0.000 0.211 43 G HA3 -0.013 3.942 3.960 -0.007 0.000 0.211 43 G C 0.645 175.583 174.900 0.063 0.000 1.146 43 G CA -0.185 44.986 45.100 0.117 0.000 0.787 43 G HN 0.329 nan 8.290 nan 0.000 0.534 44 Q N 0.448 120.165 119.800 -0.138 0.000 2.279 44 Q HA 0.450 4.786 4.340 -0.007 0.000 0.256 44 Q C 0.426 176.151 176.000 -0.459 0.000 0.937 44 Q CA -0.407 55.114 55.803 -0.470 0.000 0.933 44 Q CB 1.648 29.745 28.738 -1.069 0.000 1.189 44 Q HN 0.139 nan 8.270 nan 0.000 0.417 45 G N 3.695 112.402 108.800 -0.155 0.000 3.541 45 G HA2 0.391 4.347 3.960 -0.007 0.000 0.253 45 G HA3 0.391 4.347 3.960 -0.007 0.000 0.253 45 G C -0.636 174.184 174.900 -0.133 0.000 1.017 45 G CA -0.048 45.098 45.100 0.076 0.000 1.832 45 G HN 0.499 nan 8.290 nan 0.000 0.649 46 F N -2.282 117.477 119.950 -0.318 0.000 2.686 46 F HA 0.683 5.206 4.527 -0.008 0.000 0.311 46 F C -2.794 172.590 175.800 -0.694 0.000 1.128 46 F CA -3.709 54.015 58.000 -0.460 0.000 0.946 46 F CB 0.669 39.497 39.000 -0.286 0.000 1.336 46 F HN -0.156 nan 8.300 nan 0.000 0.457 47 P HA 0.002 nan 4.420 nan 0.000 0.262 47 P C 0.026 176.989 177.300 -0.561 0.000 1.182 47 P CA 0.364 62.703 63.100 -1.269 0.000 0.761 47 P CB 0.852 31.561 31.700 -1.651 0.000 0.795 48 D N 1.520 121.664 120.400 -0.427 0.000 2.221 48 D HA -0.114 4.522 4.640 -0.007 0.000 0.204 48 D C 0.785 177.003 176.300 -0.135 0.000 0.982 48 D CA 1.587 55.508 54.000 -0.132 0.000 0.857 48 D CB -0.118 40.713 40.800 0.052 0.000 0.934 48 D HN 0.554 nan 8.370 nan 0.000 0.475 49 Y N -2.419 117.717 120.300 -0.274 0.000 2.693 49 Y HA 0.485 5.030 4.550 -0.007 0.000 0.331 49 Y C 0.275 175.971 175.900 -0.340 0.000 1.092 49 Y CA -1.364 56.556 58.100 -0.299 0.000 1.131 49 Y CB 0.449 38.840 38.460 -0.116 0.000 1.318 49 Y HN -0.197 nan 8.280 nan 0.000 0.510 50 H N 0.636 119.754 119.070 0.080 0.000 2.551 50 H HA 0.567 5.118 4.556 -0.008 0.000 0.358 50 H C -0.066 175.212 175.328 -0.084 0.000 1.151 50 H CA 0.076 56.093 56.048 -0.052 0.000 1.374 50 H CB 1.550 31.303 29.762 -0.016 0.000 1.473 50 H HN 0.933 nan 8.280 nan 0.000 0.574 51 A N 3.432 126.209 122.820 -0.072 0.000 2.267 51 A HA 0.298 4.614 4.320 -0.007 0.000 0.271 51 A C -2.009 175.441 177.584 -0.222 0.000 1.131 51 A CA -1.374 50.550 52.037 -0.187 0.000 0.818 51 A CB -0.673 18.135 19.000 -0.319 0.000 1.118 51 A HN 0.474 nan 8.150 nan 0.000 0.501 52 P HA 0.106 nan 4.420 nan 0.000 0.264 52 P C 0.293 177.300 177.300 -0.488 0.000 1.193 52 P CA 0.074 62.889 63.100 -0.476 0.000 0.763 52 P CB 0.573 31.756 31.700 -0.861 0.000 0.810 53 K N 4.369 124.626 120.400 -0.238 0.000 2.044 53 K HA -0.226 4.090 4.320 -0.007 0.000 0.210 53 K C 1.836 178.320 176.600 -0.192 0.000 1.049 53 K CA 1.934 58.126 56.287 -0.159 0.000 0.927 53 K CB -1.141 31.331 32.500 -0.048 0.000 0.713 53 K HN 0.559 nan 8.250 nan 0.000 0.443 54 Y N -1.413 118.837 120.300 -0.083 0.000 2.256 54 Y HA -0.034 4.512 4.550 -0.008 0.000 0.288 54 Y C 1.937 177.790 175.900 -0.079 0.000 1.155 54 Y CA 0.882 58.940 58.100 -0.071 0.000 1.203 54 Y CB -1.161 37.255 38.460 -0.073 0.000 0.980 54 Y HN 0.035 nan 8.280 nan 0.000 0.530 55 A N 1.649 124.052 122.820 -0.696 0.000 1.877 55 A HA -0.100 4.216 4.320 -0.007 0.000 0.216 55 A C 2.329 179.874 177.584 -0.066 0.000 1.186 55 A CA 1.895 53.673 52.037 -0.432 0.000 0.620 55 A CB -1.171 17.352 19.000 -0.794 0.000 0.822 55 A HN 0.574 nan 8.150 nan 0.000 0.443 56 L N -0.289 120.851 121.223 -0.139 0.000 2.046 56 L HA -0.206 4.129 4.340 -0.007 0.000 0.208 56 L C 2.290 179.207 176.870 0.078 0.000 1.077 56 L CA 1.239 56.108 54.840 0.047 0.000 0.747 56 L CB -0.644 41.389 42.059 -0.043 0.000 0.896 56 L HN 0.363 nan 8.230 nan 0.000 0.432 57 N N 0.318 119.032 118.700 0.023 0.000 2.166 57 N HA -0.140 4.595 4.740 -0.007 0.000 0.186 57 N C 1.862 177.396 175.510 0.041 0.000 1.019 57 N CA 1.477 54.544 53.050 0.029 0.000 0.856 57 N CB -0.308 38.197 38.487 0.031 0.000 0.993 57 N HN 0.304 nan 8.380 nan 0.000 0.426 58 A N 0.638 123.495 122.820 0.062 0.000 1.972 58 A HA -0.079 4.237 4.320 -0.007 0.000 0.219 58 A C 2.199 179.791 177.584 0.014 0.000 1.169 58 A CA 0.858 52.926 52.037 0.052 0.000 0.635 58 A CB -0.511 18.533 19.000 0.074 0.000 0.810 58 A HN 0.234 nan 8.150 nan 0.000 0.446 59 L N -0.472 120.761 121.223 0.017 0.000 2.044 59 L HA 0.062 4.397 4.340 -0.007 0.000 0.205 59 L C 2.699 179.522 176.870 -0.079 0.000 1.075 59 L CA 2.005 56.778 54.840 -0.111 0.000 0.747 59 L CB -0.835 41.101 42.059 -0.206 0.000 0.903 59 L HN 0.313 nan 8.230 nan 0.000 0.435 60 A N -0.222 122.582 122.820 -0.026 0.000 1.883 60 A HA -0.202 4.113 4.320 -0.007 0.000 0.217 60 A C 2.448 180.016 177.584 -0.026 0.000 1.186 60 A CA 2.133 54.155 52.037 -0.025 0.000 0.624 60 A CB -1.318 17.678 19.000 -0.007 0.000 0.822 60 A HN 0.577 nan 8.150 nan 0.000 0.444 61 A N -0.499 122.313 122.820 -0.014 0.000 1.972 61 A HA 0.171 4.487 4.320 -0.007 0.000 0.219 61 A C 2.415 179.985 177.584 -0.023 0.000 1.169 61 A CA 2.050 54.080 52.037 -0.012 0.000 0.635 61 A CB -0.811 18.190 19.000 0.002 0.000 0.810 61 A HN 1.095 nan 8.150 nan 0.000 0.446 62 A N -0.577 122.219 122.820 -0.040 0.000 2.016 62 A HA 0.355 4.670 4.320 -0.007 0.000 0.217 62 A C 2.360 179.906 177.584 -0.064 0.000 1.162 62 A CA 1.473 53.479 52.037 -0.051 0.000 0.662 62 A CB -0.658 18.295 19.000 -0.078 0.000 0.812 62 A HN 0.917 nan 8.150 nan 0.000 0.450 63 A N 0.147 122.924 122.820 -0.072 0.000 1.968 63 A HA -0.080 4.236 4.320 -0.007 0.000 0.217 63 A C 1.597 179.151 177.584 -0.049 0.000 1.169 63 A CA 1.308 53.303 52.037 -0.070 0.000 0.638 63 A CB -0.340 18.615 19.000 -0.076 0.000 0.812 63 A HN 0.470 nan 8.150 nan 0.000 0.446 64 N N 0.242 118.919 118.700 -0.038 0.000 2.322 64 N HA 0.032 4.767 4.740 -0.007 0.000 0.194 64 N C 0.446 175.943 175.510 -0.022 0.000 1.126 64 N CA 0.417 53.451 53.050 -0.028 0.000 0.845 64 N CB 0.104 38.578 38.487 -0.022 0.000 0.976 64 N HN 0.387 nan 8.380 nan 0.000 0.475 65 S N 1.837 117.523 115.700 -0.023 0.000 2.572 65 S HA 0.177 4.642 4.470 -0.007 0.000 0.279 65 S C -1.193 173.400 174.600 -0.012 0.000 1.341 65 S CA -0.966 57.226 58.200 -0.014 0.000 1.043 65 S CB 1.052 64.245 63.200 -0.012 0.000 0.887 65 S HN 0.084 nan 8.310 nan 0.000 0.516 66 P HA 0.118 nan 4.420 nan 0.000 0.241 66 P C -0.328 176.970 177.300 -0.003 0.000 1.191 66 P CA 0.204 63.301 63.100 -0.005 0.000 0.771 66 P CB -0.187 31.512 31.700 -0.003 0.000 0.929 67 D N 1.699 122.098 120.400 -0.001 0.000 2.313 67 D HA 0.091 4.726 4.640 -0.007 0.000 0.239 67 D C -1.224 175.075 176.300 -0.002 0.000 1.142 67 D CA -2.512 51.490 54.000 0.004 0.000 0.847 67 D CB 1.194 42.002 40.800 0.013 0.000 1.082 67 D HN -0.026 nan 8.370 nan 0.000 0.480 68 P HA -0.109 nan 4.420 nan 0.000 0.220 68 P C 1.154 178.448 177.300 -0.011 0.000 1.148 68 P CA 0.366 63.460 63.100 -0.010 0.000 0.803 68 P CB 0.437 32.133 31.700 -0.007 0.000 0.782 69 L N -0.542 120.683 121.223 0.003 0.000 2.599 69 L HA 0.181 4.516 4.340 -0.007 0.000 0.230 69 L C 2.471 179.345 176.870 0.007 0.000 1.141 69 L CA 0.443 55.289 54.840 0.010 0.000 0.877 69 L CB -1.491 40.589 42.059 0.035 0.000 1.009 69 L HN -0.086 nan 8.230 nan 0.000 0.447 70 A N -0.521 122.296 122.820 -0.005 0.000 2.070 70 A HA -0.115 4.200 4.320 -0.007 0.000 0.220 70 A C 1.761 179.307 177.584 -0.063 0.000 1.159 70 A CA 1.398 53.423 52.037 -0.021 0.000 0.656 70 A CB -0.295 18.694 19.000 -0.019 0.000 0.800 70 A HN 0.497 nan 8.150 nan 0.000 0.453 71 N N -0.555 118.107 118.700 -0.062 0.000 2.235 71 N HA 0.097 4.832 4.740 -0.007 0.000 0.231 71 N C -0.452 174.995 175.510 -0.105 0.000 1.177 71 N CA 0.058 53.055 53.050 -0.088 0.000 0.874 71 N CB 0.589 39.026 38.487 -0.083 0.000 1.097 71 N HN 0.406 nan 8.380 nan 0.000 0.518 72 Q N -0.209 119.540 119.800 -0.084 0.000 2.333 72 Q HA 0.320 4.655 4.340 -0.007 0.000 0.266 72 Q C -0.387 175.596 176.000 -0.027 0.000 1.053 72 Q CA -0.724 55.013 55.803 -0.109 0.000 0.890 72 Q CB 0.556 29.263 28.738 -0.053 0.000 1.337 72 Q HN 0.064 nan 8.270 nan 0.000 0.474 73 Y N 0.388 120.705 120.300 0.028 0.000 2.805 73 Y HA 0.049 4.595 4.550 -0.006 0.000 0.337 73 Y C 1.136 177.069 175.900 0.055 0.000 1.252 73 Y CA 0.838 58.972 58.100 0.057 0.000 1.515 73 Y CB 0.181 38.698 38.460 0.096 0.000 1.305 73 Y HN 0.370 nan 8.280 nan 0.000 0.600 74 T N 3.138 117.838 114.554 0.243 0.000 2.927 74 T HA 0.374 4.720 4.350 -0.007 0.000 0.286 74 T C -0.456 174.311 174.700 0.113 0.000 1.040 74 T CA -1.099 61.108 62.100 0.180 0.000 1.010 74 T CB 0.815 69.795 68.868 0.187 0.000 1.177 74 T HN 0.680 nan 8.240 nan 0.000 0.546 75 R N 0.699 121.259 120.500 0.100 0.000 2.504 75 R HA 0.102 4.437 4.340 -0.007 0.000 0.291 75 R C 1.494 177.745 176.300 -0.082 0.000 0.974 75 R CA 0.777 56.873 56.100 -0.006 0.000 1.077 75 R CB -0.150 30.163 30.300 0.022 0.000 0.926 75 R HN 0.843 nan 8.270 nan 0.000 0.407 76 G N 4.176 112.789 108.800 -0.311 0.000 2.422 76 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.218 76 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.218 76 G C 0.735 175.688 174.900 0.088 0.000 1.146 76 G CA 0.273 45.124 45.100 -0.415 0.000 0.769 76 G HN 0.624 nan 8.290 nan 0.000 0.547 77 F N 1.251 121.199 119.950 -0.003 0.000 2.748 77 F HA 0.379 4.902 4.527 -0.007 0.000 0.299 77 F C 1.445 177.249 175.800 0.006 0.000 1.154 77 F CA -0.109 57.889 58.000 -0.004 0.000 1.446 77 F CB -0.359 38.648 39.000 0.013 0.000 1.112 77 F HN 0.279 nan 8.300 nan 0.000 0.584 78 G N -0.980 107.944 108.800 0.207 0.000 2.249 78 G HA2 0.068 4.023 3.960 -0.007 0.000 0.252 78 G HA3 0.068 4.023 3.960 -0.007 0.000 0.252 78 G C -1.452 173.562 174.900 0.190 0.000 1.697 78 G CA -1.225 43.992 45.100 0.194 0.000 0.916 78 G HN 0.134 nan 8.290 nan 0.000 0.725 79 H N 3.945 123.075 119.070 0.099 0.000 3.125 79 H HA 0.235 4.786 4.556 -0.008 0.000 0.310 79 H C -1.140 174.231 175.328 0.071 0.000 0.980 79 H CA -0.283 55.813 56.048 0.080 0.000 1.422 79 H CB 1.100 30.916 29.762 0.090 0.000 1.432 79 H HN 0.200 nan 8.280 nan 0.000 0.577 80 P HA -0.250 nan 4.420 nan 0.000 0.216 80 P C 1.492 178.663 177.300 -0.215 0.000 1.157 80 P CA 2.054 65.034 63.100 -0.199 0.000 0.880 80 P CB 0.132 31.723 31.700 -0.181 0.000 0.791 81 R N -0.903 119.363 120.500 -0.390 0.000 2.115 81 R HA -0.108 4.228 4.340 -0.007 0.000 0.230 81 R C 2.070 178.347 176.300 -0.038 0.000 1.111 81 R CA 0.866 56.862 56.100 -0.174 0.000 0.976 81 R CB -0.880 29.337 30.300 -0.139 0.000 0.870 81 R HN 0.070 nan 8.270 nan 0.000 0.445 82 L N 0.878 122.109 121.223 0.012 0.000 1.976 82 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 82 L C 2.310 179.199 176.870 0.031 0.000 1.071 82 L CA 1.978 56.900 54.840 0.136 0.000 0.746 82 L CB -0.809 41.407 42.059 0.261 0.000 0.890 82 L HN 0.174 nan 8.230 nan 0.000 0.432 83 V N -2.915 117.009 119.914 0.017 0.000 2.626 83 V HA -0.200 3.916 4.120 -0.007 0.000 0.252 83 V C 2.388 178.447 176.094 -0.059 0.000 1.067 83 V CA 1.286 63.575 62.300 -0.019 0.000 1.081 83 V CB -1.029 30.812 31.823 0.030 0.000 0.686 83 V HN 0.507 nan 8.190 nan 0.000 0.468 84 Q N 1.109 120.879 119.800 -0.049 0.000 2.079 84 Q HA -0.025 4.310 4.340 -0.007 0.000 0.200 84 Q C 2.491 178.445 176.000 -0.077 0.000 0.974 84 Q CA 2.259 58.031 55.803 -0.052 0.000 0.840 84 Q CB -0.723 27.991 28.738 -0.040 0.000 0.898 84 Q HN 0.745 nan 8.270 nan 0.000 0.430 85 A N 0.684 123.460 122.820 -0.074 0.000 1.930 85 A HA -0.096 4.220 4.320 -0.007 0.000 0.217 85 A C 2.275 179.674 177.584 -0.308 0.000 1.175 85 A CA 0.844 52.822 52.037 -0.098 0.000 0.627 85 A CB -0.640 18.383 19.000 0.039 0.000 0.815 85 A HN 0.295 nan 8.150 nan 0.000 0.443 86 L N 0.461 121.441 121.223 -0.404 0.000 1.989 86 L HA -0.228 4.108 4.340 -0.007 0.000 0.211 86 L C 3.099 179.777 176.870 -0.321 0.000 1.071 86 L CA 1.859 56.360 54.840 -0.566 0.000 0.749 86 L CB -0.724 41.020 42.059 -0.524 0.000 0.890 86 L HN 0.623 nan 8.230 nan 0.000 0.431 87 S N -0.519 115.062 115.700 -0.198 0.000 2.382 87 S HA -0.252 4.213 4.470 -0.007 0.000 0.228 87 S C 1.996 176.511 174.600 -0.142 0.000 1.027 87 S CA 1.228 59.349 58.200 -0.132 0.000 0.991 87 S CB -0.337 62.817 63.200 -0.077 0.000 0.823 87 S HN 0.317 nan 8.310 nan 0.000 0.469 88 K N 0.397 120.707 120.400 -0.150 0.000 2.032 88 K HA -0.051 4.264 4.320 -0.007 0.000 0.209 88 K C 2.188 178.689 176.600 -0.164 0.000 1.048 88 K CA 1.531 57.742 56.287 -0.126 0.000 0.927 88 K CB -0.385 32.062 32.500 -0.087 0.000 0.712 88 K HN 0.401 nan 8.250 nan 0.000 0.441 89 L N 0.038 121.095 121.223 -0.277 0.000 2.005 89 L HA -0.165 4.171 4.340 -0.007 0.000 0.207 89 L C 1.943 178.545 176.870 -0.447 0.000 1.072 89 L CA 1.732 56.349 54.840 -0.372 0.000 0.744 89 L CB -0.596 41.091 42.059 -0.619 0.000 0.895 89 L HN 0.154 nan 8.230 nan 0.000 0.433 90 Y N -0.384 119.731 120.300 -0.309 0.000 2.263 90 Y HA -0.107 4.439 4.550 -0.006 0.000 0.292 90 Y C 2.812 178.567 175.900 -0.241 0.000 1.130 90 Y CA 1.346 59.239 58.100 -0.344 0.000 1.179 90 Y CB -0.971 37.079 38.460 -0.684 0.000 0.998 90 Y HN 0.185 nan 8.280 nan 0.000 0.532 91 S N -0.080 115.567 115.700 -0.089 0.000 2.387 91 S HA -0.282 4.184 4.470 -0.007 0.000 0.230 91 S C 1.878 176.433 174.600 -0.075 0.000 1.035 91 S CA 1.713 59.857 58.200 -0.095 0.000 1.014 91 S CB -0.340 62.803 63.200 -0.096 0.000 0.836 91 S HN 0.579 nan 8.310 nan 0.000 0.466 92 Q N 0.023 119.780 119.800 -0.072 0.000 2.187 92 Q HA 0.114 4.449 4.340 -0.007 0.000 0.199 92 Q C 2.047 178.035 176.000 -0.020 0.000 0.957 92 Q CA 0.797 56.573 55.803 -0.046 0.000 0.857 92 Q CB -0.167 28.546 28.738 -0.041 0.000 0.929 92 Q HN 0.484 nan 8.270 nan 0.000 0.453 93 L N 0.089 121.305 121.223 -0.012 0.000 2.162 93 L HA -0.026 4.310 4.340 -0.007 0.000 0.205 93 L C 2.172 179.092 176.870 0.083 0.000 1.086 93 L CA 0.464 55.330 54.840 0.043 0.000 0.778 93 L CB -0.133 41.961 42.059 0.060 0.000 0.928 93 L HN 0.139 nan 8.230 nan 0.000 0.446 94 V N -4.135 115.827 119.914 0.080 0.000 3.649 94 V HA 0.099 4.214 4.120 -0.007 0.000 0.275 94 V C 0.464 176.550 176.094 -0.014 0.000 1.281 94 V CA 0.354 62.702 62.300 0.080 0.000 1.143 94 V CB -0.449 31.467 31.823 0.155 0.000 0.892 94 V HN 0.508 nan 8.190 nan 0.000 0.441 95 D N 1.345 121.723 120.400 -0.036 0.000 2.686 95 D HA -0.214 4.422 4.640 -0.007 0.000 0.235 95 D C 0.370 176.599 176.300 -0.118 0.000 1.160 95 D CA 1.500 55.463 54.000 -0.062 0.000 0.645 95 D CB -0.543 40.236 40.800 -0.034 0.000 1.039 95 D HN 0.973 nan 8.370 nan 0.000 0.423 96 R N -2.138 118.256 120.500 -0.177 0.000 2.781 96 R HA 0.646 4.982 4.340 -0.007 0.000 0.269 96 R C -0.777 175.391 176.300 -0.220 0.000 1.025 96 R CA -0.727 55.225 56.100 -0.246 0.000 0.914 96 R CB 0.727 30.764 30.300 -0.440 0.000 1.236 96 R HN 0.058 nan 8.270 nan 0.000 0.465 97 T N -0.016 114.420 114.554 -0.195 0.000 2.729 97 T HA 0.421 4.766 4.350 -0.007 0.000 0.296 97 T C 0.380 174.994 174.700 -0.144 0.000 0.928 97 T CA -0.643 61.372 62.100 -0.142 0.000 1.045 97 T CB 0.018 68.830 68.868 -0.093 0.000 0.902 97 T HN 0.419 nan 8.240 nan 0.000 0.500 98 I N 4.253 124.760 120.570 -0.105 0.000 2.342 98 I HA 0.215 4.381 4.170 -0.007 0.000 0.291 98 I C 0.800 176.923 176.117 0.010 0.000 1.010 98 I CA -0.785 60.504 61.300 -0.020 0.000 1.308 98 I CB 0.801 38.810 38.000 0.016 0.000 1.400 98 I HN 0.642 nan 8.210 nan 0.000 0.488 99 N N 9.520 128.255 118.700 0.058 0.000 2.420 99 N HA 0.118 4.854 4.740 -0.007 0.000 0.262 99 N C -1.669 173.875 175.510 0.057 0.000 1.144 99 N CA -1.844 51.237 53.050 0.052 0.000 0.952 99 N CB 1.251 39.781 38.487 0.070 0.000 1.081 99 N HN 0.307 nan 8.380 nan 0.000 0.480 100 P HA -0.087 nan 4.420 nan 0.000 0.221 100 P C 1.207 178.540 177.300 0.056 0.000 1.150 100 P CA 1.023 64.138 63.100 0.025 0.000 0.800 100 P CB 0.347 32.047 31.700 0.000 0.000 0.787 101 M N -0.826 118.815 119.600 0.068 0.000 2.476 101 M HA 0.043 4.518 4.480 -0.007 0.000 0.262 101 M C 1.605 177.982 176.300 0.129 0.000 1.111 101 M CA 1.590 56.950 55.300 0.100 0.000 1.127 101 M CB -1.466 31.184 32.600 0.083 0.000 1.376 101 M HN 0.098 nan 8.290 nan 0.000 0.465 102 T N -4.507 110.108 114.554 0.101 0.000 2.969 102 T HA 0.236 4.581 4.350 -0.007 0.000 0.258 102 T C 1.152 175.895 174.700 0.072 0.000 0.962 102 T CA -0.157 61.997 62.100 0.090 0.000 0.903 102 T CB 0.264 69.185 68.868 0.088 0.000 1.177 102 T HN 0.301 nan 8.240 nan 0.000 0.511 103 E N 0.820 121.082 120.200 0.102 0.000 2.538 103 E HA 0.383 4.729 4.350 -0.007 0.000 0.207 103 E C -0.747 175.935 176.600 0.137 0.000 1.002 103 E CA -0.110 56.373 56.400 0.140 0.000 0.952 103 E CB 1.423 31.273 29.700 0.251 0.000 1.031 103 E HN 0.259 nan 8.360 nan 0.000 0.476 104 V N 1.787 121.757 119.914 0.094 0.000 2.638 104 V HA 0.379 4.495 4.120 -0.007 0.000 0.306 104 V C -1.124 175.016 176.094 0.075 0.000 1.052 104 V CA -0.923 61.439 62.300 0.103 0.000 0.885 104 V CB 2.310 34.169 31.823 0.061 0.000 0.999 104 V HN 0.053 nan 8.190 nan 0.000 0.424 105 L N 5.582 126.852 121.223 0.079 0.000 2.406 105 L HA 0.734 5.070 4.340 -0.007 0.000 0.272 105 L C -0.783 176.139 176.870 0.087 0.000 0.980 105 L CA -0.142 54.702 54.840 0.007 0.000 0.831 105 L CB 2.004 43.974 42.059 -0.149 0.000 1.253 105 L HN 0.445 nan 8.230 nan 0.000 0.406 106 V N 3.728 123.703 119.914 0.101 0.000 2.465 106 V HA 0.725 4.840 4.120 -0.007 0.000 0.279 106 V C 0.374 176.507 176.094 0.065 0.000 1.045 106 V CA 0.062 62.483 62.300 0.201 0.000 0.938 106 V CB 1.499 33.484 31.823 0.271 0.000 0.986 106 V HN 0.930 nan 8.190 nan 0.000 0.467 107 T N 0.688 115.321 114.554 0.132 0.000 2.865 107 T HA 0.533 4.879 4.350 -0.007 0.000 0.294 107 T C -0.478 174.326 174.700 0.175 0.000 1.119 107 T CA -0.774 61.405 62.100 0.132 0.000 1.007 107 T CB 1.621 70.541 68.868 0.087 0.000 1.225 107 T HN 0.180 nan 8.240 nan 0.000 0.515 108 V N 2.405 122.438 119.914 0.198 0.000 2.266 108 V HA 0.507 4.622 4.120 -0.007 0.000 0.240 108 V C 1.458 177.636 176.094 0.140 0.000 1.225 108 V CA 0.882 63.278 62.300 0.160 0.000 1.237 108 V CB -1.416 30.494 31.823 0.144 0.000 1.343 108 V HN 1.503 nan 8.190 nan 0.000 0.496 109 G N 3.938 112.802 108.800 0.107 0.000 2.828 109 G HA2 0.070 4.025 3.960 -0.007 0.000 0.463 109 G HA3 0.070 4.025 3.960 -0.007 0.000 0.463 109 G C 0.677 175.580 174.900 0.006 0.000 1.394 109 G CA -0.147 44.988 45.100 0.059 0.000 0.862 109 G HN 1.182 nan 8.290 nan 0.000 0.540 110 A N -0.905 121.867 122.820 -0.079 0.000 2.172 110 A HA 0.188 4.504 4.320 -0.007 0.000 0.216 110 A C 1.882 179.473 177.584 0.012 0.000 1.154 110 A CA 2.331 54.290 52.037 -0.131 0.000 0.701 110 A CB -0.322 18.531 19.000 -0.246 0.000 0.789 110 A HN 1.223 nan 8.150 nan 0.000 0.465 111 Y N 0.056 120.368 120.300 0.021 0.000 2.133 111 Y HA -0.143 4.403 4.550 -0.007 0.000 0.287 111 Y C 2.457 178.450 175.900 0.155 0.000 1.134 111 Y CA 2.108 60.285 58.100 0.129 0.000 1.133 111 Y CB 0.010 38.556 38.460 0.144 0.000 0.987 111 Y HN 0.418 nan 8.280 nan 0.000 0.502 112 E N -0.009 120.381 120.200 0.316 0.000 2.274 112 E HA -0.154 4.191 4.350 -0.007 0.000 0.194 112 E C 2.097 178.826 176.600 0.216 0.000 0.996 112 E CA 0.740 57.310 56.400 0.282 0.000 0.840 112 E CB -0.058 29.796 29.700 0.257 0.000 0.772 112 E HN 0.538 nan 8.360 nan 0.000 0.491 113 A N 1.103 123.991 122.820 0.112 0.000 1.873 113 A HA -0.134 4.182 4.320 -0.007 0.000 0.215 113 A C 2.230 179.829 177.584 0.025 0.000 1.186 113 A CA 0.890 52.949 52.037 0.038 0.000 0.616 113 A CB -0.623 18.352 19.000 -0.042 0.000 0.823 113 A HN 0.274 nan 8.150 nan 0.000 0.442 114 L N -2.165 119.069 121.223 0.018 0.000 2.079 114 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 114 L C 2.565 179.460 176.870 0.042 0.000 1.081 114 L CA 1.756 56.596 54.840 -0.001 0.000 0.752 114 L CB -0.546 41.516 42.059 0.005 0.000 0.896 114 L HN 0.602 nan 8.230 nan 0.000 0.433 115 Y N 0.279 120.571 120.300 -0.013 0.000 2.220 115 Y HA -0.193 4.354 4.550 -0.004 0.000 0.291 115 Y C 2.472 178.388 175.900 0.027 0.000 1.129 115 Y CA 1.183 59.298 58.100 0.024 0.000 1.161 115 Y CB -0.212 38.301 38.460 0.090 0.000 0.997 115 Y HN 0.087 nan 8.280 nan 0.000 0.522 116 A N -0.803 122.078 122.820 0.102 0.000 1.902 116 A HA -0.165 4.150 4.320 -0.007 0.000 0.217 116 A C 2.213 179.743 177.584 -0.089 0.000 1.181 116 A CA 2.216 54.258 52.037 0.008 0.000 0.623 116 A CB -1.298 17.751 19.000 0.082 0.000 0.818 116 A HN 0.490 nan 8.150 nan 0.000 0.443 117 T N 0.401 114.921 114.554 -0.056 0.000 2.674 117 T HA -0.102 4.244 4.350 -0.007 0.000 0.265 117 T C 1.808 176.471 174.700 -0.062 0.000 1.039 117 T CA 1.617 63.699 62.100 -0.031 0.000 1.150 117 T CB -0.397 68.441 68.868 -0.050 0.000 0.864 117 T HN 0.430 nan 8.240 nan 0.000 0.427 118 I N 0.773 121.267 120.570 -0.127 0.000 2.252 118 I HA -0.141 4.024 4.170 -0.007 0.000 0.245 118 I C 2.866 178.858 176.117 -0.208 0.000 1.102 118 I CA 1.029 62.236 61.300 -0.154 0.000 1.385 118 I CB -0.340 37.569 38.000 -0.152 0.000 1.064 118 I HN 0.183 nan 8.210 nan 0.000 0.414 119 Q N 0.501 120.104 119.800 -0.329 0.000 2.172 119 Q HA -0.067 4.268 4.340 -0.007 0.000 0.200 119 Q C 2.304 178.157 176.000 -0.246 0.000 0.964 119 Q CA 1.539 57.138 55.803 -0.339 0.000 0.855 119 Q CB -0.371 28.054 28.738 -0.521 0.000 0.918 119 Q HN 0.583 nan 8.270 nan 0.000 0.444 120 G N -0.650 107.998 108.800 -0.253 0.000 2.484 120 G HA2 -0.173 3.782 3.960 -0.007 0.000 0.218 120 G HA3 -0.173 3.782 3.960 -0.007 0.000 0.218 120 G C 1.066 175.663 174.900 -0.505 0.000 1.130 120 G CA 0.437 45.320 45.100 -0.360 0.000 0.784 120 G HN 0.345 nan 8.290 nan 0.000 0.543 121 H N -1.484 117.510 119.070 -0.128 0.000 3.233 121 H HA 0.303 4.854 4.556 -0.009 0.000 0.263 121 H C -0.479 174.780 175.328 -0.114 0.000 1.168 121 H CA -0.101 55.878 56.048 -0.115 0.000 1.159 121 H CB 1.394 31.083 29.762 -0.121 0.000 1.593 121 H HN 0.056 nan 8.280 nan 0.000 0.580 122 V N 2.072 121.959 119.914 -0.046 0.000 2.350 122 V HA 0.181 4.297 4.120 -0.007 0.000 0.285 122 V C -0.075 175.967 176.094 -0.086 0.000 1.014 122 V CA -0.732 61.523 62.300 -0.074 0.000 0.831 122 V CB 2.317 34.077 31.823 -0.105 0.000 1.000 122 V HN 0.118 nan 8.190 nan 0.000 0.433 123 D N 2.404 122.762 120.400 -0.070 0.000 2.442 123 D HA 0.285 4.920 4.640 -0.007 0.000 0.254 123 D C 0.087 176.346 176.300 -0.067 0.000 1.069 123 D CA -0.645 53.315 54.000 -0.067 0.000 1.017 123 D CB 1.427 42.197 40.800 -0.051 0.000 1.172 123 D HN 0.440 nan 8.370 nan 0.000 0.561 124 E N 0.086 120.249 120.200 -0.061 0.000 2.585 124 E HA 0.264 4.610 4.350 -0.007 0.000 0.252 124 E C 0.806 177.372 176.600 -0.057 0.000 0.981 124 E CA 0.953 57.317 56.400 -0.059 0.000 0.943 124 E CB 0.358 30.029 29.700 -0.048 0.000 0.923 124 E HN 0.732 nan 8.360 nan 0.000 0.486 125 G N 3.960 112.722 108.800 -0.064 0.000 2.199 125 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.254 125 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.254 125 G C -0.003 174.851 174.900 -0.075 0.000 0.982 125 G CA 0.012 45.073 45.100 -0.064 0.000 0.632 125 G HN 0.527 nan 8.290 nan 0.000 0.529 126 D N 1.750 122.101 120.400 -0.081 0.000 2.390 126 D HA 0.346 4.981 4.640 -0.007 0.000 0.249 126 D C 0.660 176.884 176.300 -0.125 0.000 1.144 126 D CA 0.333 54.277 54.000 -0.092 0.000 0.880 126 D CB 0.662 41.412 40.800 -0.083 0.000 1.182 126 D HN 0.529 nan 8.370 nan 0.000 0.451 127 E N 0.919 121.031 120.200 -0.147 0.000 2.229 127 E HA 0.282 4.627 4.350 -0.007 0.000 0.283 127 E C -0.544 175.916 176.600 -0.233 0.000 1.030 127 E CA -0.528 55.755 56.400 -0.195 0.000 0.836 127 E CB 1.536 31.108 29.700 -0.214 0.000 1.068 127 E HN 0.104 nan 8.360 nan 0.000 0.401 128 V N 5.200 124.955 119.914 -0.265 0.000 2.417 128 V HA 0.273 4.388 4.120 -0.007 0.000 0.291 128 V C 0.173 176.047 176.094 -0.366 0.000 1.024 128 V CA -0.681 61.446 62.300 -0.289 0.000 0.861 128 V CB 1.192 32.861 31.823 -0.258 0.000 0.985 128 V HN 0.610 nan 8.190 nan 0.000 0.436 129 I N 6.106 126.456 120.570 -0.367 0.000 2.452 129 I HA 0.318 4.483 4.170 -0.007 0.000 0.287 129 I C -0.304 175.647 176.117 -0.276 0.000 1.079 129 I CA 0.358 61.438 61.300 -0.367 0.000 1.387 129 I CB 0.455 38.174 38.000 -0.470 0.000 1.404 129 I HN 0.441 nan 8.210 nan 0.000 0.522 130 I N 7.446 127.858 120.570 -0.262 0.000 2.465 130 I HA 0.399 4.565 4.170 -0.007 0.000 0.291 130 I C -0.239 175.969 176.117 0.151 0.000 1.014 130 I CA -0.684 60.564 61.300 -0.086 0.000 1.093 130 I CB 1.986 39.888 38.000 -0.164 0.000 1.267 130 I HN 0.371 nan 8.210 nan 0.000 0.431 131 I N 5.468 126.173 120.570 0.225 0.000 2.371 131 I HA 0.218 4.384 4.170 -0.007 0.000 0.290 131 I C 0.175 176.522 176.117 0.384 0.000 1.028 131 I CA -0.313 61.153 61.300 0.277 0.000 1.345 131 I CB 0.553 38.676 38.000 0.206 0.000 1.407 131 I HN 0.545 nan 8.210 nan 0.000 0.501 132 E N 7.771 128.143 120.200 0.287 0.000 2.277 132 E HA 0.310 4.656 4.350 -0.007 0.000 0.274 132 E C -2.326 174.208 176.600 -0.111 0.000 1.022 132 E CA -1.949 54.474 56.400 0.038 0.000 0.853 132 E CB 0.730 30.424 29.700 -0.010 0.000 1.086 132 E HN 0.328 nan 8.360 nan 0.000 0.397 133 P HA -0.030 nan 4.420 nan 0.000 0.268 133 P C -0.961 176.255 177.300 -0.141 0.000 1.204 133 P CA 0.219 62.924 63.100 -0.659 0.000 0.768 133 P CB 0.081 31.441 31.700 -0.567 0.000 0.842 134 F N 1.002 120.928 119.950 -0.040 0.000 2.432 134 F HA 0.566 5.090 4.527 -0.005 0.000 0.329 134 F C 0.204 175.883 175.800 -0.202 0.000 1.076 134 F CA -1.824 56.201 58.000 0.041 0.000 1.018 134 F CB 0.474 39.638 39.000 0.272 0.000 1.201 134 F HN 0.143 nan 8.300 nan 0.000 0.489 135 F N 3.013 122.730 119.950 -0.390 0.000 2.607 135 F HA 0.035 4.557 4.527 -0.009 0.000 0.374 135 F C 1.343 177.008 175.800 -0.226 0.000 1.104 135 F CA -0.222 57.425 58.000 -0.589 0.000 1.296 135 F CB 0.619 39.036 39.000 -0.972 0.000 1.085 135 F HN 0.795 nan 8.300 nan 0.000 0.584 136 D N 2.359 122.399 120.400 -0.600 0.000 2.182 136 D HA -0.285 4.350 4.640 -0.007 0.000 0.201 136 D C 2.074 178.344 176.300 -0.049 0.000 0.986 136 D CA 1.630 55.605 54.000 -0.042 0.000 0.847 136 D CB -0.875 39.988 40.800 0.105 0.000 0.942 136 D HN 0.539 nan 8.370 nan 0.000 0.467 137 C N -1.025 118.107 119.300 -0.280 0.000 2.500 137 C HA 0.095 4.550 4.460 -0.007 0.000 0.273 137 C C 2.167 177.234 174.990 0.128 0.000 1.428 137 C CA -0.539 58.475 59.018 -0.006 0.000 1.766 137 C CB -1.493 26.143 27.740 -0.173 0.000 1.817 137 C HN 0.163 nan 8.230 nan 0.000 0.543 138 Y N 2.221 122.514 120.300 -0.011 0.000 2.089 138 Y HA -0.106 4.441 4.550 -0.006 0.000 0.282 138 Y C 2.717 178.507 175.900 -0.184 0.000 1.139 138 Y CA 2.035 60.083 58.100 -0.087 0.000 1.123 138 Y CB -1.182 37.225 38.460 -0.088 0.000 0.980 138 Y HN 0.548 nan 8.280 nan 0.000 0.493 139 E N 0.104 120.213 120.200 -0.150 0.000 2.028 139 E HA -0.146 4.200 4.350 -0.007 0.000 0.191 139 E C -0.749 175.851 176.600 0.000 0.000 0.988 139 E CA 1.225 57.547 56.400 -0.130 0.000 0.799 139 E CB -0.822 28.758 29.700 -0.200 0.000 0.755 139 E HN 0.213 nan 8.360 nan 0.000 0.447 140 P HA -0.146 nan 4.420 nan 0.000 0.220 140 P C 1.429 178.795 177.300 0.109 0.000 1.148 140 P CA 1.389 64.554 63.100 0.108 0.000 0.803 140 P CB -0.134 31.662 31.700 0.159 0.000 0.782 141 M N -1.093 118.566 119.600 0.099 0.000 2.156 141 M HA -0.086 4.390 4.480 -0.007 0.000 0.264 141 M C 2.151 178.446 176.300 -0.009 0.000 1.067 141 M CA 1.346 56.702 55.300 0.094 0.000 1.131 141 M CB -0.801 31.860 32.600 0.103 0.000 1.368 141 M HN -0.236 nan 8.290 nan 0.000 0.416 142 V N 0.962 120.847 119.914 -0.048 0.000 2.255 142 V HA -0.317 3.798 4.120 -0.007 0.000 0.247 142 V C 2.225 178.266 176.094 -0.088 0.000 1.051 142 V CA 1.896 64.135 62.300 -0.100 0.000 1.018 142 V CB -0.785 30.946 31.823 -0.153 0.000 0.641 142 V HN 0.454 nan 8.190 nan 0.000 0.445 143 K N 0.046 120.413 120.400 -0.055 0.000 2.097 143 K HA -0.110 4.205 4.320 -0.007 0.000 0.206 143 K C 2.204 178.746 176.600 -0.096 0.000 1.049 143 K CA 1.454 57.711 56.287 -0.051 0.000 0.933 143 K CB -0.351 32.150 32.500 0.001 0.000 0.717 143 K HN 0.501 nan 8.250 nan 0.000 0.442 144 A N 1.051 123.810 122.820 -0.102 0.000 2.016 144 A HA 0.051 4.367 4.320 -0.007 0.000 0.217 144 A C 2.122 179.585 177.584 -0.202 0.000 1.162 144 A CA 1.282 53.181 52.037 -0.230 0.000 0.662 144 A CB -0.227 18.714 19.000 -0.098 0.000 0.812 144 A HN 0.285 nan 8.150 nan 0.000 0.450 145 A N -1.674 121.062 122.820 -0.140 0.000 2.238 145 A HA 0.405 4.720 4.320 -0.007 0.000 0.208 145 A C 1.816 179.326 177.584 -0.122 0.000 1.177 145 A CA 1.202 53.155 52.037 -0.140 0.000 0.804 145 A CB -0.868 18.041 19.000 -0.152 0.000 0.823 145 A HN 1.761 nan 8.150 nan 0.000 0.482 146 G N -1.801 106.927 108.800 -0.120 0.000 2.176 146 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.253 146 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.253 146 G C 0.833 175.679 174.900 -0.091 0.000 0.979 146 G CA 0.362 45.403 45.100 -0.098 0.000 0.641 146 G HN 1.426 nan 8.290 nan 0.000 0.530 147 G N -0.512 108.226 108.800 -0.103 0.000 2.636 147 G HA2 0.495 4.450 3.960 -0.007 0.000 0.246 147 G HA3 0.495 4.450 3.960 -0.007 0.000 0.246 147 G C 0.051 174.884 174.900 -0.112 0.000 1.216 147 G CA -0.252 44.781 45.100 -0.112 0.000 0.854 147 G HN 0.745 nan 8.290 nan 0.000 0.572 148 I N 1.914 122.406 120.570 -0.131 0.000 2.354 148 I HA 0.232 4.398 4.170 -0.007 0.000 0.286 148 I C -2.195 173.791 176.117 -0.218 0.000 1.007 148 I CA -2.013 59.205 61.300 -0.138 0.000 1.167 148 I CB 2.475 40.405 38.000 -0.116 0.000 1.320 148 I HN 0.210 nan 8.210 nan 0.000 0.458 149 P HA 0.174 nan 4.420 nan 0.000 0.271 149 P C -1.041 175.900 177.300 -0.598 0.000 1.216 149 P CA -0.390 62.375 63.100 -0.558 0.000 0.771 149 P CB 0.530 31.808 31.700 -0.703 0.000 0.864 150 R N 3.587 123.693 120.500 -0.656 0.000 2.371 150 R HA 0.428 4.763 4.340 -0.007 0.000 0.312 150 R C -0.720 175.312 176.300 -0.446 0.000 0.980 150 R CA -0.460 55.373 56.100 -0.446 0.000 0.867 150 R CB 0.295 30.401 30.300 -0.324 0.000 1.163 150 R HN 0.401 nan 8.270 nan 0.000 0.492 151 F N 2.661 122.614 119.950 0.006 0.000 2.399 151 F HA 0.580 5.104 4.527 -0.005 0.000 0.334 151 F C 0.722 176.565 175.800 0.072 0.000 1.097 151 F CA -0.926 57.116 58.000 0.070 0.000 1.076 151 F CB 1.441 40.534 39.000 0.154 0.000 1.162 151 F HN 0.302 nan 8.300 nan 0.000 0.495 152 I N 4.868 125.610 120.570 0.286 0.000 2.571 152 I HA 0.440 4.605 4.170 -0.007 0.000 0.289 152 I C -2.787 173.457 176.117 0.212 0.000 1.115 152 I CA -2.488 58.933 61.300 0.203 0.000 1.045 152 I CB 2.695 40.767 38.000 0.120 0.000 1.238 152 I HN 0.262 nan 8.210 nan 0.000 0.424 153 P HA 0.323 nan 4.420 nan 0.000 0.288 153 P C -1.082 176.311 177.300 0.154 0.000 1.267 153 P CA -0.411 62.811 63.100 0.202 0.000 0.815 153 P CB 1.329 33.173 31.700 0.240 0.000 0.989 154 L N 3.460 124.773 121.223 0.149 0.000 2.367 154 L HA 0.283 4.619 4.340 -0.007 0.000 0.275 154 L C 0.867 177.877 176.870 0.234 0.000 1.129 154 L CA 0.289 55.227 54.840 0.164 0.000 0.839 154 L CB -0.074 42.051 42.059 0.110 0.000 1.133 154 L HN 0.261 nan 8.230 nan 0.000 0.453 155 K N 4.043 124.480 120.400 0.062 0.000 2.427 155 K HA 0.437 4.753 4.320 -0.007 0.000 0.252 155 K C -2.596 173.731 176.600 -0.455 0.000 0.931 155 K CA -1.920 54.241 56.287 -0.209 0.000 0.793 155 K CB 1.854 34.279 32.500 -0.127 0.000 1.211 155 K HN 0.179 nan 8.250 nan 0.000 0.426 156 P HA -0.048 nan 4.420 nan 0.000 0.264 156 P C -0.459 176.597 177.300 -0.406 0.000 1.193 156 P CA -0.050 62.464 63.100 -0.976 0.000 0.763 156 P CB 0.342 31.402 31.700 -1.067 0.000 0.810 157 N N 2.876 121.432 118.700 -0.240 0.000 2.295 157 N HA 0.017 4.752 4.740 -0.007 0.000 0.221 157 N C -0.021 175.432 175.510 -0.094 0.000 1.129 157 N CA -0.082 52.893 53.050 -0.126 0.000 0.836 157 N CB -0.033 38.416 38.487 -0.064 0.000 1.040 157 N HN 0.359 nan 8.380 nan 0.000 0.494 158 K N -2.968 117.359 120.400 -0.122 0.000 2.615 158 K HA 0.488 4.803 4.320 -0.007 0.000 0.291 158 K C -1.598 174.954 176.600 -0.079 0.000 1.017 158 K CA -0.636 55.606 56.287 -0.076 0.000 0.882 158 K CB 1.157 33.638 32.500 -0.032 0.000 1.522 158 K HN -0.128 nan 8.250 nan 0.000 0.412 159 T N -1.309 113.217 114.554 -0.047 0.000 2.865 159 T HA 0.716 5.061 4.350 -0.007 0.000 0.294 159 T C -0.309 174.381 174.700 -0.016 0.000 1.119 159 T CA 0.802 62.882 62.100 -0.035 0.000 1.007 159 T CB 1.258 70.092 68.868 -0.057 0.000 1.225 159 T HN 1.325 nan 8.240 nan 0.000 0.515 160 G N 0.606 109.398 108.800 -0.012 0.000 2.615 160 G HA2 0.058 4.013 3.960 -0.007 0.000 0.218 160 G HA3 0.058 4.013 3.960 -0.007 0.000 0.218 160 G C 1.002 175.918 174.900 0.027 0.000 1.339 160 G CA 0.179 45.279 45.100 0.001 0.000 0.884 160 G HN 1.469 nan 8.290 nan 0.000 0.559 161 G N -1.553 107.265 108.800 0.029 0.000 2.529 161 G HA2 0.150 4.106 3.960 -0.007 0.000 0.219 161 G HA3 0.150 4.106 3.960 -0.007 0.000 0.219 161 G C 1.085 176.023 174.900 0.063 0.000 1.177 161 G CA 2.391 47.515 45.100 0.041 0.000 0.773 161 G HN 1.732 nan 8.290 nan 0.000 0.573 162 T N 0.183 114.778 114.554 0.068 0.000 3.967 162 T HA 0.378 4.724 4.350 -0.007 0.000 0.262 162 T C -0.669 174.076 174.700 0.074 0.000 0.966 162 T CA -0.436 61.699 62.100 0.059 0.000 1.169 162 T CB 0.148 69.041 68.868 0.042 0.000 1.038 162 T HN 0.330 nan 8.240 nan 0.000 0.541 163 I N -0.910 119.722 120.570 0.103 0.000 3.042 163 I HA 0.832 4.998 4.170 -0.007 0.000 0.310 163 I C -1.445 174.764 176.117 0.154 0.000 1.117 163 I CA -0.705 60.675 61.300 0.133 0.000 1.003 163 I CB 2.391 40.485 38.000 0.158 0.000 1.228 163 I HN 0.087 nan 8.210 nan 0.000 0.443 164 S N 1.630 117.430 115.700 0.166 0.000 2.537 164 S HA 0.344 4.809 4.470 -0.007 0.000 0.301 164 S C 1.060 175.772 174.600 0.186 0.000 1.092 164 S CA 0.033 58.318 58.200 0.142 0.000 1.048 164 S CB 1.480 64.751 63.200 0.119 0.000 1.053 164 S HN 0.798 nan 8.310 nan 0.000 0.501 165 S N 3.256 118.992 115.700 0.060 0.000 2.442 165 S HA -0.074 4.392 4.470 -0.007 0.000 0.236 165 S C 1.786 176.407 174.600 0.035 0.000 1.007 165 S CA 0.990 59.182 58.200 -0.013 0.000 0.965 165 S CB -0.596 62.513 63.200 -0.153 0.000 0.773 165 S HN 0.862 nan 8.310 nan 0.000 0.504 166 A N 1.961 124.782 122.820 0.002 0.000 2.067 166 A HA -0.040 4.276 4.320 -0.007 0.000 0.219 166 A C 1.743 179.391 177.584 0.106 0.000 1.158 166 A CA 1.313 53.366 52.037 0.026 0.000 0.661 166 A CB -0.536 18.474 19.000 0.015 0.000 0.801 166 A HN 0.554 nan 8.150 nan 0.000 0.452 167 D N -1.520 118.982 120.400 0.170 0.000 2.348 167 D HA -0.061 4.575 4.640 -0.007 0.000 0.216 167 D C -0.448 175.911 176.300 0.098 0.000 0.970 167 D CA 0.494 54.571 54.000 0.128 0.000 0.889 167 D CB -0.076 40.788 40.800 0.106 0.000 0.912 167 D HN 0.613 nan 8.370 nan 0.000 0.524 168 W N 1.554 122.827 121.300 -0.044 0.000 2.316 168 W HA 0.370 5.025 4.660 -0.008 0.000 0.308 168 W C 0.148 176.628 176.519 -0.066 0.000 1.106 168 W CA -0.762 56.544 57.345 -0.064 0.000 1.262 168 W CB 0.779 30.172 29.460 -0.111 0.000 1.233 168 W HN -0.345 nan 8.180 nan 0.000 0.447 169 V N 1.690 121.669 119.914 0.108 0.000 3.078 169 V HA 0.604 4.720 4.120 -0.007 0.000 0.311 169 V C -0.391 175.738 176.094 0.058 0.000 1.138 169 V CA -1.780 60.561 62.300 0.067 0.000 1.007 169 V CB 1.234 33.083 31.823 0.042 0.000 1.045 169 V HN 0.347 nan 8.190 nan 0.000 0.432 170 L N 1.413 122.670 121.223 0.058 0.000 2.453 170 L HA 0.427 4.763 4.340 -0.007 0.000 0.261 170 L C 0.387 177.288 176.870 0.052 0.000 1.179 170 L CA -0.137 54.741 54.840 0.063 0.000 0.813 170 L CB 0.382 42.485 42.059 0.073 0.000 1.110 170 L HN 0.764 nan 8.230 nan 0.000 0.466 171 D N 1.344 121.776 120.400 0.054 0.000 2.325 171 D HA -0.005 4.631 4.640 -0.007 0.000 0.251 171 D C 0.622 176.956 176.300 0.056 0.000 1.196 171 D CA -0.116 53.912 54.000 0.047 0.000 0.866 171 D CB 0.914 41.741 40.800 0.045 0.000 1.101 171 D HN 0.435 nan 8.370 nan 0.000 0.476 172 N N 3.693 122.423 118.700 0.051 0.000 2.166 172 N HA -0.159 4.577 4.740 -0.007 0.000 0.186 172 N C 1.093 176.642 175.510 0.065 0.000 1.019 172 N CA 0.745 53.829 53.050 0.057 0.000 0.856 172 N CB 0.035 38.549 38.487 0.044 0.000 0.993 172 N HN 0.494 nan 8.380 nan 0.000 0.426 173 N N 1.224 119.957 118.700 0.055 0.000 2.120 173 N HA -0.132 4.604 4.740 -0.007 0.000 0.188 173 N C 1.620 177.170 175.510 0.066 0.000 1.024 173 N CA 0.598 53.683 53.050 0.058 0.000 0.852 173 N CB -0.318 38.196 38.487 0.045 0.000 1.003 173 N HN 0.472 nan 8.380 nan 0.000 0.424 174 E N 0.315 120.552 120.200 0.062 0.000 2.038 174 E HA -0.184 4.161 4.350 -0.007 0.000 0.195 174 E C 1.898 178.545 176.600 0.078 0.000 1.000 174 E CA 0.808 57.245 56.400 0.062 0.000 0.803 174 E CB -0.109 29.628 29.700 0.061 0.000 0.750 174 E HN 0.093 nan 8.360 nan 0.000 0.448 175 L N 1.712 122.996 121.223 0.102 0.000 2.013 175 L HA -0.239 4.097 4.340 -0.007 0.000 0.212 175 L C 1.977 178.987 176.870 0.234 0.000 1.073 175 L CA 1.940 56.874 54.840 0.156 0.000 0.753 175 L CB -0.427 41.732 42.059 0.168 0.000 0.890 175 L HN 0.165 nan 8.230 nan 0.000 0.432 176 E N -0.384 119.926 120.200 0.183 0.000 2.058 176 E HA -0.247 4.098 4.350 -0.007 0.000 0.194 176 E C 1.959 178.672 176.600 0.189 0.000 0.997 176 E CA 1.348 57.869 56.400 0.201 0.000 0.801 176 E CB -0.402 29.379 29.700 0.136 0.000 0.746 176 E HN 0.646 nan 8.360 nan 0.000 0.450 177 A N 0.600 123.484 122.820 0.106 0.000 2.239 177 A HA -0.042 4.274 4.320 -0.007 0.000 0.209 177 A C 1.921 179.490 177.584 -0.025 0.000 1.171 177 A CA 0.457 52.521 52.037 0.044 0.000 0.768 177 A CB -0.119 18.900 19.000 0.032 0.000 0.790 177 A HN 0.100 nan 8.150 nan 0.000 0.478 178 L N -1.850 119.359 121.223 -0.024 0.000 2.477 178 L HA 0.348 4.683 4.340 -0.007 0.000 0.220 178 L C -0.184 176.455 176.870 -0.386 0.000 1.106 178 L CA 0.600 55.327 54.840 -0.187 0.000 0.851 178 L CB -0.212 41.727 42.059 -0.200 0.000 0.994 178 L HN 0.278 nan 8.230 nan 0.000 0.462 179 F N 0.606 120.335 119.950 -0.369 0.000 2.420 179 F HA 0.311 4.833 4.527 -0.008 0.000 0.352 179 F C 0.628 175.729 175.800 -1.166 0.000 1.108 179 F CA -0.435 57.123 58.000 -0.736 0.000 1.162 179 F CB 0.389 38.877 39.000 -0.853 0.000 1.118 179 F HN 0.188 nan 8.300 nan 0.000 0.510 180 N N 0.011 118.149 118.700 -0.935 0.000 3.418 180 N HA 0.156 4.892 4.740 -0.007 0.000 0.316 180 N C 0.068 175.267 175.510 -0.518 0.000 1.601 180 N CA -0.823 51.566 53.050 -1.100 0.000 0.805 180 N CB 0.115 38.310 38.487 -0.487 0.000 1.873 180 N HN 0.357 nan 8.380 nan 0.000 0.615 181 E N -0.100 120.031 120.200 -0.115 0.000 2.533 181 E HA -0.078 4.267 4.350 -0.007 0.000 0.201 181 E C -0.032 176.576 176.600 0.014 0.000 1.097 181 E CA 0.894 57.365 56.400 0.120 0.000 0.887 181 E CB -0.240 29.565 29.700 0.174 0.000 0.855 181 E HN 0.636 nan 8.360 nan 0.000 0.540 182 K N 0.107 120.457 120.400 -0.082 0.000 2.360 182 K HA 0.118 4.433 4.320 -0.007 0.000 0.196 182 K C 0.105 176.634 176.600 -0.118 0.000 1.049 182 K CA 0.076 56.310 56.287 -0.088 0.000 1.049 182 K CB 0.612 33.049 32.500 -0.106 0.000 0.881 182 K HN -0.053 nan 8.250 nan 0.000 0.542 183 T N 2.134 116.594 114.554 -0.156 0.000 2.761 183 T HA 0.008 4.353 4.350 -0.007 0.000 0.287 183 T C 0.905 175.559 174.700 -0.076 0.000 0.931 183 T CA 0.488 62.481 62.100 -0.179 0.000 1.164 183 T CB 0.906 69.629 68.868 -0.242 0.000 0.876 183 T HN 0.016 nan 8.240 nan 0.000 0.534 184 K N 3.658 123.996 120.400 -0.103 0.000 2.128 184 K HA 0.318 4.634 4.320 -0.007 0.000 0.202 184 K C 0.499 177.054 176.600 -0.075 0.000 1.050 184 K CA 0.775 57.021 56.287 -0.070 0.000 0.966 184 K CB 0.308 32.761 32.500 -0.078 0.000 0.759 184 K HN 0.667 nan 8.250 nan 0.000 0.454 185 M N 0.169 119.699 119.600 -0.116 0.000 2.465 185 M HA 0.374 4.850 4.480 -0.007 0.000 0.284 185 M C -1.924 174.283 176.300 -0.155 0.000 1.212 185 M CA -0.793 54.432 55.300 -0.126 0.000 0.910 185 M CB 1.774 34.283 32.600 -0.152 0.000 1.725 185 M HN 0.020 nan 8.290 nan 0.000 0.477 186 I N 4.184 124.687 120.570 -0.112 0.000 2.545 186 I HA 0.537 4.702 4.170 -0.007 0.000 0.292 186 I C -1.590 174.437 176.117 -0.149 0.000 1.040 186 I CA -0.892 60.335 61.300 -0.121 0.000 1.068 186 I CB 1.734 39.741 38.000 0.012 0.000 1.251 186 I HN 0.722 nan 8.210 nan 0.000 0.424 187 I N 8.452 128.901 120.570 -0.202 0.000 2.330 187 I HA 0.373 4.539 4.170 -0.007 0.000 0.289 187 I C -0.265 175.757 176.117 -0.159 0.000 1.001 187 I CA -0.582 60.551 61.300 -0.279 0.000 1.193 187 I CB 1.136 38.804 38.000 -0.553 0.000 1.345 187 I HN 0.432 nan 8.210 nan 0.000 0.461 188 I N 3.267 123.776 120.570 -0.101 0.000 2.603 188 I HA 0.558 4.723 4.170 -0.007 0.000 0.300 188 I C -0.730 175.401 176.117 0.024 0.000 1.017 188 I CA -0.529 60.772 61.300 0.003 0.000 1.098 188 I CB 2.032 40.038 38.000 0.010 0.000 1.279 188 I HN 0.575 nan 8.210 nan 0.000 0.437 189 N N 3.252 122.023 118.700 0.118 0.000 2.540 189 N HA 0.362 5.098 4.740 -0.007 0.000 0.275 189 N C -1.624 173.968 175.510 0.136 0.000 1.053 189 N CA -0.091 53.031 53.050 0.120 0.000 0.876 189 N CB 1.617 40.205 38.487 0.168 0.000 1.284 189 N HN 0.863 nan 8.380 nan 0.000 0.518 190 T N 3.209 117.825 114.554 0.103 0.000 3.071 190 T HA 0.412 4.758 4.350 -0.007 0.000 0.311 190 T C -2.921 171.890 174.700 0.185 0.000 1.042 190 T CA -1.167 61.009 62.100 0.127 0.000 1.028 190 T CB 1.572 70.484 68.868 0.073 0.000 1.068 190 T HN 0.256 nan 8.240 nan 0.000 0.451 191 P HA 0.091 nan 4.420 nan 0.000 0.267 191 P C -0.805 176.576 177.300 0.136 0.000 1.200 191 P CA -0.129 63.038 63.100 0.112 0.000 0.772 191 P CB 0.240 31.958 31.700 0.031 0.000 0.855 192 H N 3.069 122.133 119.070 -0.010 0.000 2.502 192 H HA 0.240 4.792 4.556 -0.008 0.000 0.327 192 H C -0.528 174.771 175.328 -0.049 0.000 1.099 192 H CA -0.261 55.779 56.048 -0.014 0.000 1.323 192 H CB 0.618 30.348 29.762 -0.053 0.000 1.450 192 H HN 0.240 nan 8.280 nan 0.000 0.502 193 N N 5.774 124.192 118.700 -0.470 0.000 2.424 193 N HA 0.192 4.928 4.740 -0.007 0.000 0.271 193 N C -2.313 172.806 175.510 -0.652 0.000 0.985 193 N CA -2.273 50.575 53.050 -0.338 0.000 0.921 193 N CB 1.749 40.180 38.487 -0.093 0.000 1.149 193 N HN 0.394 nan 8.380 nan 0.000 0.492 194 P HA 0.183 nan 4.420 nan 0.000 0.274 194 P C 0.932 178.190 177.300 -0.071 0.000 1.352 194 P CA 0.056 63.002 63.100 -0.256 0.000 0.947 194 P CB 0.538 31.993 31.700 -0.408 0.000 1.437 195 L N -0.486 120.765 121.223 0.047 0.000 2.056 195 L HA 0.073 4.408 4.340 -0.007 0.000 0.207 195 L C 1.926 178.725 176.870 -0.119 0.000 1.078 195 L CA 1.781 56.495 54.840 -0.210 0.000 0.749 195 L CB -1.234 40.515 42.059 -0.517 0.000 0.901 195 L HN 0.168 nan 8.230 nan 0.000 0.433 196 G N 0.045 108.832 108.800 -0.021 0.000 2.159 196 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.227 196 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.227 196 G C 0.325 175.187 174.900 -0.063 0.000 0.986 196 G CA 0.088 45.162 45.100 -0.042 0.000 0.651 196 G HN 0.310 nan 8.290 nan 0.000 0.523 197 K N 1.079 121.436 120.400 -0.071 0.000 2.412 197 K HA 0.425 4.740 4.320 -0.007 0.000 0.284 197 K C 0.780 177.351 176.600 -0.048 0.000 1.046 197 K CA 0.123 56.349 56.287 -0.102 0.000 0.999 197 K CB 0.633 33.047 32.500 -0.143 0.000 0.941 197 K HN 0.768 nan 8.250 nan 0.000 0.474 198 V N 3.888 123.746 119.914 -0.093 0.000 2.364 198 V HA 0.324 4.440 4.120 -0.007 0.000 0.272 198 V C -0.020 176.054 176.094 -0.033 0.000 1.036 198 V CA -0.811 61.467 62.300 -0.038 0.000 0.880 198 V CB 0.870 32.684 31.823 -0.016 0.000 0.991 198 V HN 0.806 nan 8.190 nan 0.000 0.460 199 M N 5.817 125.409 119.600 -0.014 0.000 2.252 199 M HA 0.237 4.713 4.480 -0.007 0.000 0.348 199 M C 0.326 176.622 176.300 -0.007 0.000 1.334 199 M CA 0.209 55.504 55.300 -0.010 0.000 1.071 199 M CB 0.222 32.818 32.600 -0.006 0.000 1.763 199 M HN 0.987 nan 8.290 nan 0.000 0.452 200 D N 2.221 122.630 120.400 0.015 0.000 2.451 200 D HA 0.136 4.771 4.640 -0.007 0.000 0.259 200 D C 0.769 177.079 176.300 0.017 0.000 1.201 200 D CA -0.567 53.453 54.000 0.034 0.000 1.028 200 D CB 0.476 41.314 40.800 0.062 0.000 1.095 200 D HN 0.568 nan 8.370 nan 0.000 0.539 201 R N -0.503 120.010 120.500 0.022 0.000 2.120 201 R HA -0.078 4.257 4.340 -0.007 0.000 0.234 201 R C 1.809 178.114 176.300 0.009 0.000 1.123 201 R CA 1.363 57.469 56.100 0.010 0.000 0.975 201 R CB -0.440 29.868 30.300 0.014 0.000 0.866 201 R HN 0.546 nan 8.270 nan 0.000 0.446 202 A N 0.515 123.345 122.820 0.016 0.000 1.970 202 A HA -0.084 4.231 4.320 -0.007 0.000 0.216 202 A C 1.778 179.370 177.584 0.013 0.000 1.170 202 A CA 1.089 53.134 52.037 0.014 0.000 0.645 202 A CB -0.167 18.844 19.000 0.019 0.000 0.816 202 A HN 0.450 nan 8.150 nan 0.000 0.447 203 E N 0.054 120.264 120.200 0.016 0.000 2.047 203 E HA -0.093 4.253 4.350 -0.007 0.000 0.191 203 E C 1.888 178.495 176.600 0.011 0.000 0.987 203 E CA 1.025 57.436 56.400 0.018 0.000 0.799 203 E CB -0.274 29.438 29.700 0.022 0.000 0.752 203 E HN 0.588 nan 8.360 nan 0.000 0.449 204 L N 0.925 122.149 121.223 0.001 0.000 2.042 204 L HA -0.240 4.095 4.340 -0.007 0.000 0.210 204 L C 2.404 179.268 176.870 -0.009 0.000 1.076 204 L CA 1.356 56.191 54.840 -0.008 0.000 0.749 204 L CB -0.358 41.688 42.059 -0.021 0.000 0.893 204 L HN 0.151 nan 8.230 nan 0.000 0.432 205 E N -0.434 119.761 120.200 -0.007 0.000 2.077 205 E HA -0.196 4.149 4.350 -0.007 0.000 0.193 205 E C 2.271 178.859 176.600 -0.020 0.000 0.989 205 E CA 1.311 57.704 56.400 -0.012 0.000 0.800 205 E CB -0.021 29.674 29.700 -0.007 0.000 0.746 205 E HN 0.224 nan 8.360 nan 0.000 0.452 206 V N 0.533 120.440 119.914 -0.011 0.000 2.252 206 V HA -0.289 3.827 4.120 -0.007 0.000 0.249 206 V C 2.280 178.352 176.094 -0.036 0.000 1.056 206 V CA 1.658 63.949 62.300 -0.016 0.000 1.022 206 V CB -0.444 31.383 31.823 0.008 0.000 0.641 206 V HN 0.174 nan 8.190 nan 0.000 0.445 207 V N 0.068 119.973 119.914 -0.016 0.000 2.427 207 V HA -0.220 3.895 4.120 -0.007 0.000 0.248 207 V C 2.663 178.721 176.094 -0.060 0.000 1.051 207 V CA 1.819 64.109 62.300 -0.017 0.000 1.048 207 V CB -1.155 30.687 31.823 0.032 0.000 0.666 207 V HN 0.563 nan 8.190 nan 0.000 0.456 208 A N 0.747 123.540 122.820 -0.045 0.000 1.883 208 A HA -0.235 4.081 4.320 -0.007 0.000 0.217 208 A C 2.057 179.596 177.584 -0.076 0.000 1.186 208 A CA 2.134 54.142 52.037 -0.049 0.000 0.624 208 A CB -0.657 18.325 19.000 -0.031 0.000 0.822 208 A HN 0.595 nan 8.150 nan 0.000 0.444 209 N N -0.084 118.565 118.700 -0.084 0.000 2.244 209 N HA -0.071 4.665 4.740 -0.007 0.000 0.183 209 N C 1.431 176.848 175.510 -0.155 0.000 1.016 209 N CA 0.818 53.807 53.050 -0.102 0.000 0.866 209 N CB -0.355 38.083 38.487 -0.081 0.000 0.980 209 N HN 0.274 nan 8.380 nan 0.000 0.430 210 L N 0.798 121.889 121.223 -0.221 0.000 2.072 210 L HA -0.045 4.291 4.340 -0.007 0.000 0.205 210 L C 2.245 178.928 176.870 -0.312 0.000 1.079 210 L CA 0.864 55.474 54.840 -0.382 0.000 0.752 210 L CB -1.250 40.301 42.059 -0.847 0.000 0.906 210 L HN 0.183 nan 8.230 nan 0.000 0.436 211 C N -0.332 118.839 119.300 -0.215 0.000 2.413 211 C HA -0.179 4.277 4.460 -0.007 0.000 0.276 211 C C 2.750 177.726 174.990 -0.024 0.000 1.248 211 C CA 0.587 59.580 59.018 -0.042 0.000 1.742 211 C CB -0.590 27.138 27.740 -0.020 0.000 2.017 211 C HN 0.461 nan 8.230 nan 0.000 0.481 212 K N 0.746 121.103 120.400 -0.072 0.000 2.025 212 K HA -0.157 4.159 4.320 -0.007 0.000 0.207 212 K C 2.178 178.702 176.600 -0.127 0.000 1.049 212 K CA 1.149 57.389 56.287 -0.079 0.000 0.933 212 K CB -0.225 32.225 32.500 -0.083 0.000 0.714 212 K HN 0.437 nan 8.250 nan 0.000 0.438 213 K N 0.098 120.368 120.400 -0.216 0.000 2.001 213 K HA -0.188 4.128 4.320 -0.007 0.000 0.214 213 K C 1.373 177.726 176.600 -0.413 0.000 1.050 213 K CA 1.866 57.891 56.287 -0.436 0.000 0.934 213 K CB -0.090 31.994 32.500 -0.694 0.000 0.718 213 K HN 0.238 nan 8.250 nan 0.000 0.443 214 W N 0.458 121.720 121.300 -0.064 0.000 3.278 214 W HA 0.162 4.816 4.660 -0.011 0.000 0.308 214 W C 0.111 176.639 176.519 0.015 0.000 1.253 214 W CA -0.417 56.931 57.345 0.005 0.000 1.759 214 W CB 0.166 29.680 29.460 0.090 0.000 1.093 214 W HN 0.260 nan 8.180 nan 0.000 0.648 215 N N 0.591 119.380 118.700 0.149 0.000 2.756 215 N HA -0.178 4.557 4.740 -0.007 0.000 0.248 215 N C -1.099 174.468 175.510 0.095 0.000 1.062 215 N CA 0.531 53.631 53.050 0.083 0.000 0.696 215 N CB -1.354 37.169 38.487 0.061 0.000 0.946 215 N HN -0.093 nan 8.380 nan 0.000 0.548 216 V N 1.283 121.270 119.914 0.122 0.000 2.439 216 V HA 0.387 4.502 4.120 -0.007 0.000 0.282 216 V C 0.844 176.941 176.094 0.005 0.000 1.039 216 V CA -0.954 61.409 62.300 0.105 0.000 0.913 216 V CB 1.502 33.484 31.823 0.265 0.000 0.983 216 V HN 0.339 nan 8.190 nan 0.000 0.460 217 L N 5.921 127.105 121.223 -0.065 0.000 2.433 217 L HA 0.304 4.640 4.340 -0.007 0.000 0.275 217 L C 0.060 176.855 176.870 -0.125 0.000 1.128 217 L CA 0.518 55.269 54.840 -0.148 0.000 0.875 217 L CB 0.402 42.300 42.059 -0.268 0.000 1.171 217 L HN 0.835 nan 8.230 nan 0.000 0.463 218 C N 6.204 125.430 119.300 -0.124 0.000 2.394 218 C HA 0.550 5.005 4.460 -0.007 0.000 0.362 218 C C 0.089 174.976 174.990 -0.172 0.000 1.268 218 C CA -0.663 58.286 59.018 -0.115 0.000 1.828 218 C CB -0.261 27.429 27.740 -0.084 0.000 2.442 218 C HN 0.645 nan 8.230 nan 0.000 0.549 219 V N 6.642 126.451 119.914 -0.176 0.000 2.350 219 V HA 0.379 4.495 4.120 -0.007 0.000 0.276 219 V C 0.342 176.324 176.094 -0.186 0.000 1.028 219 V CA 0.055 62.232 62.300 -0.205 0.000 0.860 219 V CB 1.491 33.179 31.823 -0.225 0.000 0.990 219 V HN 0.908 nan 8.190 nan 0.000 0.453 220 S N 3.361 118.948 115.700 -0.187 0.000 2.520 220 S HA 0.230 4.696 4.470 -0.007 0.000 0.324 220 S C -0.324 174.190 174.600 -0.143 0.000 1.069 220 S CA -0.638 57.476 58.200 -0.143 0.000 1.121 220 S CB 0.383 63.511 63.200 -0.121 0.000 0.971 220 S HN 0.800 nan 8.310 nan 0.000 0.463 221 D N 4.137 124.473 120.400 -0.106 0.000 2.470 221 D HA 0.116 4.752 4.640 -0.007 0.000 0.226 221 D C 0.161 176.405 176.300 -0.093 0.000 1.196 221 D CA -0.018 53.917 54.000 -0.107 0.000 0.979 221 D CB 0.401 41.182 40.800 -0.032 0.000 1.059 221 D HN 0.635 nan 8.370 nan 0.000 0.515 222 E N 2.334 122.472 120.200 -0.104 0.000 2.405 222 E HA 0.020 4.366 4.350 -0.007 0.000 0.214 222 E C 1.888 178.367 176.600 -0.202 0.000 1.101 222 E CA -0.139 56.226 56.400 -0.058 0.000 1.254 222 E CB 0.685 30.423 29.700 0.062 0.000 1.240 222 E HN 0.401 nan 8.360 nan 0.000 0.439 223 V N -1.861 117.851 119.914 -0.336 0.000 2.469 223 V HA -0.282 3.834 4.120 -0.007 0.000 0.251 223 V C 1.319 177.065 176.094 -0.579 0.000 1.064 223 V CA 1.406 63.400 62.300 -0.510 0.000 1.066 223 V CB -0.846 30.544 31.823 -0.720 0.000 0.667 223 V HN 0.368 nan 8.190 nan 0.000 0.461 224 Y N 2.296 122.455 120.300 -0.235 0.000 2.537 224 Y HA 0.246 4.791 4.550 -0.007 0.000 0.303 224 Y C 2.279 177.973 175.900 -0.344 0.000 1.176 224 Y CA 0.233 58.163 58.100 -0.283 0.000 1.273 224 Y CB -0.701 37.555 38.460 -0.340 0.000 1.110 224 Y HN 0.488 nan 8.280 nan 0.000 0.518 225 E N -0.240 119.710 120.200 -0.417 0.000 2.169 225 E HA -0.304 4.041 4.350 -0.007 0.000 0.202 225 E C 0.699 176.915 176.600 -0.640 0.000 1.016 225 E CA 1.976 57.870 56.400 -0.843 0.000 0.817 225 E CB -0.486 28.630 29.700 -0.973 0.000 0.736 225 E HN 0.586 nan 8.360 nan 0.000 0.462 226 H N -0.303 118.618 119.070 -0.249 0.000 2.539 226 H HA 0.244 4.796 4.556 -0.007 0.000 0.269 226 H C 0.770 175.989 175.328 -0.182 0.000 0.980 226 H CA 0.513 56.447 56.048 -0.190 0.000 1.152 226 H CB 0.219 29.881 29.762 -0.167 0.000 1.407 226 H HN 0.289 nan 8.280 nan 0.000 0.564 227 M N 0.998 120.509 119.600 -0.148 0.000 2.869 227 M HA 0.202 4.677 4.480 -0.007 0.000 0.338 227 M C -0.272 175.721 176.300 -0.512 0.000 1.227 227 M CA -0.231 54.883 55.300 -0.311 0.000 0.946 227 M CB 1.149 33.536 32.600 -0.356 0.000 1.299 227 M HN -0.229 nan 8.290 nan 0.000 0.518 228 V N 1.516 121.258 119.914 -0.287 0.000 2.508 228 V HA 0.176 4.292 4.120 -0.007 0.000 0.281 228 V C 0.027 176.039 176.094 -0.137 0.000 1.041 228 V CA -0.121 62.053 62.300 -0.209 0.000 1.016 228 V CB -0.066 31.769 31.823 0.019 0.000 0.984 228 V HN 0.226 nan 8.190 nan 0.000 0.478 229 F N 2.738 122.781 119.950 0.156 0.000 2.412 229 F HA 0.310 4.832 4.527 -0.007 0.000 0.348 229 F C 1.077 176.990 175.800 0.188 0.000 1.102 229 F CA -0.928 57.170 58.000 0.164 0.000 1.196 229 F CB 0.213 39.316 39.000 0.172 0.000 1.144 229 F HN 0.459 nan 8.300 nan 0.000 0.541 230 E N 4.271 124.641 120.200 0.284 0.000 2.568 230 E HA -0.062 4.283 4.350 -0.007 0.000 0.262 230 E C -1.684 174.940 176.600 0.040 0.000 0.961 230 E CA -0.550 55.923 56.400 0.122 0.000 0.945 230 E CB 0.157 29.902 29.700 0.076 0.000 0.924 230 E HN 0.315 nan 8.360 nan 0.000 0.467 231 P HA 0.185 nan 4.420 nan 0.000 0.266 231 P C -0.349 176.786 177.300 -0.276 0.000 1.561 231 P CA -0.149 62.807 63.100 -0.241 0.000 1.089 231 P CB 0.015 31.540 31.700 -0.292 0.000 1.534 232 F N 0.820 120.824 119.950 0.090 0.000 2.403 232 F HA 0.416 4.939 4.527 -0.007 0.000 0.320 232 F C 1.214 177.055 175.800 0.068 0.000 1.176 232 F CA -0.188 57.858 58.000 0.076 0.000 1.206 232 F CB 0.830 39.883 39.000 0.089 0.000 1.235 232 F HN -0.148 nan 8.300 nan 0.000 0.565 233 E N -0.295 120.061 120.200 0.260 0.000 2.308 233 E HA 0.179 4.524 4.350 -0.007 0.000 0.275 233 E C -1.697 174.997 176.600 0.157 0.000 0.890 233 E CA -0.903 55.598 56.400 0.168 0.000 0.754 233 E CB 1.188 30.957 29.700 0.115 0.000 1.207 233 E HN 0.665 nan 8.360 nan 0.000 0.426 234 H N 4.119 123.223 119.070 0.056 0.000 2.767 234 H HA 0.343 4.894 4.556 -0.008 0.000 0.316 234 H C -0.736 174.615 175.328 0.039 0.000 1.059 234 H CA 0.292 56.358 56.048 0.030 0.000 1.461 234 H CB 0.363 30.119 29.762 -0.009 0.000 1.475 234 H HN 0.337 nan 8.280 nan 0.000 0.531 235 I N 5.866 126.206 120.570 -0.383 0.000 2.436 235 I HA 0.328 4.493 4.170 -0.007 0.000 0.289 235 I C -0.187 175.713 176.117 -0.362 0.000 1.010 235 I CA -0.827 60.327 61.300 -0.244 0.000 1.098 235 I CB 1.756 39.691 38.000 -0.109 0.000 1.266 235 I HN 0.548 nan 8.210 nan 0.000 0.434 236 R N 4.999 125.426 120.500 -0.122 0.000 2.265 236 R HA 0.348 4.683 4.340 -0.007 0.000 0.314 236 R C 1.073 177.372 176.300 -0.002 0.000 1.053 236 R CA -0.369 55.717 56.100 -0.023 0.000 0.931 236 R CB 1.576 31.977 30.300 0.168 0.000 1.024 236 R HN 0.701 nan 8.270 nan 0.000 0.457 237 I N 2.762 123.319 120.570 -0.021 0.000 2.614 237 I HA -0.248 3.918 4.170 -0.007 0.000 0.258 237 I C 1.880 178.017 176.117 0.033 0.000 1.189 237 I CA 0.991 62.286 61.300 -0.008 0.000 1.462 237 I CB 0.130 38.111 38.000 -0.032 0.000 1.092 237 I HN 0.810 nan 8.210 nan 0.000 0.442 238 C N -0.743 118.601 119.300 0.073 0.000 2.491 238 C HA 0.030 4.486 4.460 -0.007 0.000 0.277 238 C C 2.610 177.747 174.990 0.246 0.000 1.455 238 C CA 0.570 59.688 59.018 0.166 0.000 1.758 238 C CB -2.372 25.514 27.740 0.242 0.000 1.745 238 C HN 0.615 nan 8.230 nan 0.000 0.558 239 T N -1.555 113.092 114.554 0.155 0.000 3.051 239 T HA 0.244 4.589 4.350 -0.007 0.000 0.255 239 T C 0.635 175.381 174.700 0.077 0.000 1.085 239 T CA 0.003 62.174 62.100 0.119 0.000 1.109 239 T CB -0.267 68.653 68.868 0.088 0.000 0.921 239 T HN 0.557 nan 8.240 nan 0.000 0.488 240 L N 1.996 123.255 121.223 0.060 0.000 2.473 240 L HA 0.287 4.622 4.340 -0.007 0.000 0.268 240 L C -2.123 174.774 176.870 0.044 0.000 1.215 240 L CA -2.160 52.702 54.840 0.037 0.000 0.823 240 L CB -0.026 42.044 42.059 0.018 0.000 1.099 240 L HN -0.003 nan 8.230 nan 0.000 0.483 241 P HA -0.028 nan 4.420 nan 0.000 0.262 241 P C 0.602 177.918 177.300 0.027 0.000 1.182 241 P CA 1.000 64.115 63.100 0.024 0.000 0.761 241 P CB 0.514 32.218 31.700 0.007 0.000 0.795 242 G N 3.001 111.826 108.800 0.041 0.000 2.205 242 G HA2 -0.346 3.609 3.960 -0.007 0.000 0.269 242 G HA3 -0.346 3.609 3.960 -0.007 0.000 0.269 242 G C 0.964 175.892 174.900 0.047 0.000 0.977 242 G CA 0.379 45.503 45.100 0.040 0.000 0.652 242 G HN 0.395 nan 8.290 nan 0.000 0.539 243 M N -1.111 118.528 119.600 0.066 0.000 2.394 243 M HA 0.173 4.649 4.480 -0.007 0.000 0.266 243 M C 2.146 178.477 176.300 0.053 0.000 1.098 243 M CA 0.600 55.924 55.300 0.040 0.000 1.149 243 M CB -1.126 31.492 32.600 0.030 0.000 1.369 243 M HN 0.567 nan 8.290 nan 0.000 0.450 244 W N 2.383 123.670 121.300 -0.022 0.000 2.290 244 W HA -0.290 4.368 4.660 -0.005 0.000 0.318 244 W C 1.114 177.616 176.519 -0.028 0.000 1.248 244 W CA 2.107 59.442 57.345 -0.016 0.000 1.263 244 W CB -0.218 29.244 29.460 0.003 0.000 1.147 244 W HN 0.245 nan 8.180 nan 0.000 0.494 245 E N -0.301 119.881 120.200 -0.030 0.000 2.409 245 E HA -0.172 4.173 4.350 -0.007 0.000 0.198 245 E C 1.688 178.178 176.600 -0.182 0.000 1.024 245 E CA 1.238 57.577 56.400 -0.102 0.000 0.861 245 E CB -0.302 29.408 29.700 0.016 0.000 0.788 245 E HN 0.473 nan 8.360 nan 0.000 0.521 246 R N -0.941 119.448 120.500 -0.185 0.000 2.642 246 R HA 0.282 4.618 4.340 -0.007 0.000 0.435 246 R C -0.619 175.546 176.300 -0.225 0.000 1.046 246 R CA -0.200 55.788 56.100 -0.187 0.000 1.103 246 R CB 0.215 30.449 30.300 -0.112 0.000 1.425 246 R HN -0.170 nan 8.270 nan 0.000 0.586 247 T N 1.791 116.158 114.554 -0.311 0.000 2.881 247 T HA 0.495 4.840 4.350 -0.007 0.000 0.290 247 T C -0.388 174.054 174.700 -0.430 0.000 1.000 247 T CA -0.452 61.457 62.100 -0.319 0.000 0.978 247 T CB 2.068 70.792 68.868 -0.241 0.000 0.997 247 T HN 0.129 nan 8.240 nan 0.000 0.443 248 I N 2.884 123.231 120.570 -0.371 0.000 2.339 248 I HA 0.358 4.524 4.170 -0.007 0.000 0.290 248 I C 0.158 176.029 176.117 -0.410 0.000 0.994 248 I CA -0.567 60.499 61.300 -0.390 0.000 1.191 248 I CB 1.559 39.387 38.000 -0.286 0.000 1.343 248 I HN 0.513 nan 8.210 nan 0.000 0.458 249 T N 7.038 121.224 114.554 -0.613 0.000 2.824 249 T HA 0.619 4.965 4.350 -0.007 0.000 0.280 249 T C -0.153 174.216 174.700 -0.553 0.000 0.995 249 T CA -0.354 61.365 62.100 -0.635 0.000 1.009 249 T CB 1.412 69.704 68.868 -0.961 0.000 0.955 249 T HN 0.268 nan 8.240 nan 0.000 0.452 250 I N 2.193 122.577 120.570 -0.310 0.000 2.433 250 I HA 0.649 4.815 4.170 -0.007 0.000 0.292 250 I C 0.665 176.651 176.117 -0.218 0.000 1.001 250 I CA -0.519 60.644 61.300 -0.228 0.000 1.119 250 I CB 1.836 39.710 38.000 -0.209 0.000 1.289 250 I HN 0.742 nan 8.210 nan 0.000 0.438 251 G N 2.805 111.387 108.800 -0.362 0.000 2.714 251 G HA2 0.648 4.604 3.960 -0.007 0.000 0.292 251 G HA3 0.648 4.604 3.960 -0.007 0.000 0.292 251 G C -1.604 172.669 174.900 -1.046 0.000 1.308 251 G CA -0.524 44.310 45.100 -0.443 0.000 0.964 251 G HN 0.459 nan 8.290 nan 0.000 0.484 252 S N -1.259 113.997 115.700 -0.740 0.000 2.619 252 S HA 0.545 5.011 4.470 -0.007 0.000 0.280 252 S C 1.023 175.466 174.600 -0.261 0.000 1.150 252 S CA 0.412 58.216 58.200 -0.660 0.000 0.978 252 S CB 1.460 64.443 63.200 -0.361 0.000 1.041 252 S HN 1.455 nan 8.310 nan 0.000 0.485 253 A N 4.199 126.958 122.820 -0.103 0.000 2.019 253 A HA 0.285 4.600 4.320 -0.007 0.000 0.219 253 A C 1.366 179.139 177.584 0.314 0.000 1.164 253 A CA 1.318 53.649 52.037 0.490 0.000 0.644 253 A CB -1.224 18.195 19.000 0.700 0.000 0.805 253 A HN 1.077 nan 8.150 nan 0.000 0.449 257 F N 1.908 121.987 119.950 0.215 0.000 2.688 257 F HA 0.494 5.016 4.527 -0.008 0.000 0.310 257 F C 1.030 176.793 175.800 -0.062 0.000 1.098 257 F CA -0.201 57.827 58.000 0.047 0.000 1.228 257 F CB 0.630 39.515 39.000 -0.191 0.000 1.042 257 F HN -0.009 nan 8.300 nan 0.000 0.557 258 S N 0.996 116.828 115.700 0.219 0.000 3.672 258 S HA -0.186 4.279 4.470 -0.007 0.000 0.319 258 S C -0.074 174.446 174.600 -0.133 0.000 1.151 258 S CA 0.305 58.593 58.200 0.146 0.000 0.911 258 S CB -1.916 61.458 63.200 0.290 0.000 0.939 258 S HN 0.322 nan 8.310 nan 0.000 0.524 259 L N 1.539 122.627 121.223 -0.226 0.000 2.679 259 L HA 0.269 4.604 4.340 -0.007 0.000 0.238 259 L C 1.581 178.274 176.870 -0.295 0.000 1.330 259 L CA 0.116 54.641 54.840 -0.525 0.000 0.935 259 L CB 0.576 41.898 42.059 -1.229 0.000 1.243 259 L HN 0.461 nan 8.230 nan 0.000 0.484 260 T N -3.797 110.659 114.554 -0.162 0.000 2.962 260 T HA -0.090 4.255 4.350 -0.007 0.000 0.270 260 T C 1.673 176.354 174.700 -0.032 0.000 1.088 260 T CA 1.045 63.113 62.100 -0.053 0.000 1.127 260 T CB -0.009 68.846 68.868 -0.022 0.000 0.883 260 T HN 0.508 nan 8.240 nan 0.000 0.493 261 G N -0.820 107.948 108.800 -0.053 0.000 2.956 261 G HA2 0.146 4.101 3.960 -0.007 0.000 0.207 261 G HA3 0.146 4.101 3.960 -0.007 0.000 0.207 261 G C 0.717 175.802 174.900 0.310 0.000 1.162 261 G CA -0.325 44.812 45.100 0.061 0.000 0.796 261 G HN 0.496 nan 8.290 nan 0.000 0.527 262 W N 0.001 121.277 121.300 -0.040 0.000 2.762 262 W HA 0.315 4.970 4.660 -0.008 0.000 0.265 262 W C 0.726 177.254 176.519 0.015 0.000 1.263 262 W CA -0.565 56.775 57.345 -0.009 0.000 1.411 262 W CB 0.434 29.900 29.460 0.010 0.000 1.065 262 W HN -0.026 nan 8.180 nan 0.000 0.609 263 K N 0.613 121.152 120.400 0.232 0.000 3.419 263 K HA -0.186 4.130 4.320 -0.007 0.000 0.272 263 K C -0.652 176.040 176.600 0.154 0.000 0.973 263 K CA 0.763 57.133 56.287 0.138 0.000 0.749 263 K CB -2.104 30.448 32.500 0.087 0.000 1.403 263 K HN 0.080 nan 8.250 nan 0.000 0.456 264 I N 0.094 120.776 120.570 0.187 0.000 2.533 264 I HA 0.543 4.708 4.170 -0.007 0.000 0.290 264 I C 0.964 177.129 176.117 0.079 0.000 1.056 264 I CA -0.367 61.057 61.300 0.206 0.000 1.057 264 I CB 2.056 40.249 38.000 0.321 0.000 1.240 264 I HN 0.305 nan 8.210 nan 0.000 0.423 265 G N 4.819 113.613 108.800 -0.010 0.000 2.866 265 G HA2 0.793 4.748 3.960 -0.007 0.000 0.289 265 G HA3 0.793 4.748 3.960 -0.007 0.000 0.289 265 G C -2.423 172.443 174.900 -0.057 0.000 1.396 265 G CA -0.563 44.289 45.100 -0.413 0.000 0.848 265 G HN 0.589 nan 8.290 nan 0.000 0.515 266 W N -2.063 119.302 121.300 0.109 0.000 3.213 266 W HA 0.804 5.459 4.660 -0.008 0.000 0.318 266 W C -0.513 176.013 176.519 0.011 0.000 1.248 266 W CA -1.562 55.828 57.345 0.076 0.000 1.187 266 W CB 1.439 30.974 29.460 0.125 0.000 1.403 266 W HN 0.907 nan 8.180 nan 0.000 0.556 267 A N 2.506 125.445 122.820 0.198 0.000 2.343 267 A HA 0.851 5.166 4.320 -0.007 0.000 0.316 267 A C -1.716 175.928 177.584 0.101 0.000 1.104 267 A CA -0.890 51.173 52.037 0.044 0.000 0.768 267 A CB 0.559 19.526 19.000 -0.056 0.000 1.213 267 A HN 1.045 nan 8.150 nan 0.000 0.456 268 Y N 0.430 120.699 120.300 -0.051 0.000 2.536 268 Y HA 0.909 5.455 4.550 -0.007 0.000 0.347 268 Y C 0.226 175.994 175.900 -0.221 0.000 1.000 268 Y CA -0.567 57.480 58.100 -0.087 0.000 1.051 268 Y CB 1.543 39.961 38.460 -0.070 0.000 1.259 268 Y HN 1.351 nan 8.280 nan 0.000 0.468 269 G N 0.953 109.665 108.800 -0.147 0.000 2.315 269 G HA2 0.367 4.322 3.960 -0.007 0.000 0.294 269 G HA3 0.367 4.322 3.960 -0.007 0.000 0.294 269 G C -3.494 171.100 174.900 -0.511 0.000 1.300 269 G CA -1.287 43.355 45.100 -0.764 0.000 0.843 269 G HN 0.518 nan 8.290 nan 0.000 0.527 270 P HA 0.124 nan 4.420 nan 0.000 0.270 270 P C 0.469 177.734 177.300 -0.059 0.000 1.223 270 P CA 0.121 63.130 63.100 -0.151 0.000 0.785 270 P CB 1.305 32.877 31.700 -0.213 0.000 0.923 271 E N 1.648 121.874 120.200 0.043 0.000 2.208 271 E HA -0.145 4.201 4.350 -0.007 0.000 0.193 271 E C 1.788 178.385 176.600 -0.005 0.000 0.988 271 E CA 0.933 57.345 56.400 0.020 0.000 0.828 271 E CB -0.292 29.440 29.700 0.054 0.000 0.763 271 E HN 0.458 nan 8.360 nan 0.000 0.478 272 A N 1.368 124.188 122.820 -0.001 0.000 1.908 272 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 272 A C 2.189 179.773 177.584 0.000 0.000 1.181 272 A CA 1.279 53.315 52.037 -0.002 0.000 0.627 272 A CB -0.655 18.343 19.000 -0.002 0.000 0.818 272 A HN 0.328 nan 8.150 nan 0.000 0.445 273 L N -0.792 120.405 121.223 -0.043 0.000 2.109 273 L HA -0.091 4.245 4.340 -0.007 0.000 0.207 273 L C 2.400 179.313 176.870 0.071 0.000 1.086 273 L CA 0.694 55.527 54.840 -0.012 0.000 0.760 273 L CB -0.387 41.553 42.059 -0.198 0.000 0.910 273 L HN 0.356 nan 8.230 nan 0.000 0.437 274 L N -0.266 120.935 121.223 -0.037 0.000 2.240 274 L HA -0.140 4.195 4.340 -0.007 0.000 0.211 274 L C 2.588 179.385 176.870 -0.122 0.000 1.106 274 L CA 0.782 55.575 54.840 -0.079 0.000 0.793 274 L CB -0.493 41.502 42.059 -0.105 0.000 0.927 274 L HN 0.314 nan 8.230 nan 0.000 0.446 275 K N 1.010 121.355 120.400 -0.091 0.000 2.074 275 K HA -0.240 4.075 4.320 -0.007 0.000 0.209 275 K C 1.685 178.209 176.600 -0.127 0.000 1.048 275 K CA 2.014 58.238 56.287 -0.105 0.000 0.926 275 K CB 0.033 32.508 32.500 -0.043 0.000 0.713 275 K HN 0.292 nan 8.250 nan 0.000 0.444 276 N N 0.698 119.311 118.700 -0.146 0.000 2.069 276 N HA -0.178 4.558 4.740 -0.007 0.000 0.191 276 N C 1.669 177.047 175.510 -0.221 0.000 1.031 276 N CA 1.298 54.185 53.050 -0.271 0.000 0.852 276 N CB -0.264 37.809 38.487 -0.690 0.000 1.018 276 N HN 0.066 nan 8.380 nan 0.000 0.423 277 L N 1.050 122.168 121.223 -0.176 0.000 2.017 277 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 277 L C 2.232 179.042 176.870 -0.100 0.000 1.073 277 L CA 1.556 56.324 54.840 -0.121 0.000 0.745 277 L CB -0.837 41.156 42.059 -0.110 0.000 0.894 277 L HN 0.239 nan 8.230 nan 0.000 0.432 278 Q N -1.379 118.287 119.800 -0.223 0.000 2.152 278 Q HA -0.219 4.116 4.340 -0.007 0.000 0.206 278 Q C 2.136 178.150 176.000 0.023 0.000 0.985 278 Q CA 1.379 57.007 55.803 -0.292 0.000 0.863 278 Q CB -0.202 28.118 28.738 -0.697 0.000 0.904 278 Q HN 0.429 nan 8.270 nan 0.000 0.422 279 M N -0.508 119.094 119.600 0.005 0.000 2.319 279 M HA -0.081 4.395 4.480 -0.007 0.000 0.265 279 M C 2.089 178.437 176.300 0.079 0.000 1.068 279 M CA 0.930 56.267 55.300 0.061 0.000 1.118 279 M CB -0.379 32.228 32.600 0.010 0.000 1.395 279 M HN 0.094 nan 8.290 nan 0.000 0.435 280 V N -0.832 119.118 119.914 0.061 0.000 2.331 280 V HA -0.230 3.886 4.120 -0.007 0.000 0.242 280 V C 2.371 178.571 176.094 0.176 0.000 1.034 280 V CA 1.891 64.243 62.300 0.087 0.000 1.027 280 V CB -0.951 30.887 31.823 0.024 0.000 0.667 280 V HN 0.408 nan 8.190 nan 0.000 0.457 281 H N 1.384 120.520 119.070 0.109 0.000 2.353 281 H HA -0.265 4.285 4.556 -0.009 0.000 0.298 281 H C 2.375 177.828 175.328 0.210 0.000 1.103 281 H CA 2.509 58.651 56.048 0.157 0.000 1.293 281 H CB -0.115 29.721 29.762 0.123 0.000 1.372 281 H HN 0.651 nan 8.280 nan 0.000 0.501 282 Q N -1.009 118.925 119.800 0.222 0.000 2.297 282 Q HA -0.065 4.271 4.340 -0.007 0.000 0.204 282 Q C 0.716 176.818 176.000 0.169 0.000 0.962 282 Q CA 1.362 57.311 55.803 0.243 0.000 0.879 282 Q CB 0.229 29.188 28.738 0.368 0.000 0.947 282 Q HN 0.373 nan 8.270 nan 0.000 0.462 283 N N -0.522 118.250 118.700 0.121 0.000 2.282 283 N HA 0.121 4.857 4.740 -0.007 0.000 0.240 283 N C -0.079 175.483 175.510 0.087 0.000 1.182 283 N CA 0.017 53.121 53.050 0.090 0.000 0.874 283 N CB 0.983 39.519 38.487 0.081 0.000 1.126 283 N HN 0.300 nan 8.380 nan 0.000 0.516 284 C N -0.826 118.520 119.300 0.077 0.000 2.403 284 C HA 0.233 4.689 4.460 -0.007 0.000 0.380 284 C C 1.979 176.990 174.990 0.035 0.000 1.490 284 C CA 0.456 59.528 59.018 0.089 0.000 2.457 284 C CB -0.399 27.448 27.740 0.177 0.000 2.341 284 C HN 0.196 nan 8.230 nan 0.000 0.626 285 V N -2.797 117.093 119.914 -0.040 0.000 3.497 285 V HA 0.324 4.439 4.120 -0.007 0.000 0.272 285 V C 1.324 177.399 176.094 -0.032 0.000 1.474 285 V CA 1.155 63.435 62.300 -0.033 0.000 1.025 285 V CB -0.933 30.884 31.823 -0.009 0.000 0.820 285 V HN 0.704 nan 8.190 nan 0.000 0.437 286 Y N 1.133 121.252 120.300 -0.302 0.000 2.716 286 Y HA -0.436 4.108 4.550 -0.009 0.000 0.483 286 Y C 0.966 176.790 175.900 -0.126 0.000 1.075 286 Y CA 2.805 60.774 58.100 -0.218 0.000 2.997 286 Y CB -1.335 37.052 38.460 -0.122 0.000 0.987 286 Y HN 0.588 nan 8.280 nan 0.000 0.578 287 T N 0.228 114.654 114.554 -0.214 0.000 2.865 287 T HA 0.649 4.995 4.350 -0.007 0.000 0.294 287 T C -0.897 173.859 174.700 0.093 0.000 1.119 287 T CA -0.115 61.909 62.100 -0.126 0.000 1.007 287 T CB 1.136 69.880 68.868 -0.207 0.000 1.225 287 T HN 0.527 nan 8.240 nan 0.000 0.515 288 C N 1.458 120.841 119.300 0.139 0.000 2.564 288 C HA 0.908 5.364 4.460 -0.007 0.000 0.381 288 C C 0.753 175.794 174.990 0.084 0.000 1.297 288 C CA -0.976 58.123 59.018 0.135 0.000 1.846 288 C CB 0.741 28.585 27.740 0.173 0.000 2.198 288 C HN 1.051 nan 8.230 nan 0.000 0.507 289 A N 1.012 123.859 122.820 0.045 0.000 2.492 289 A HA 0.382 4.698 4.320 -0.007 0.000 0.254 289 A C 1.126 178.660 177.584 -0.083 0.000 1.091 289 A CA 0.289 52.312 52.037 -0.023 0.000 0.768 289 A CB -0.077 18.885 19.000 -0.063 0.000 1.028 289 A HN 0.953 nan 8.150 nan 0.000 0.498 290 T N 4.234 118.712 114.554 -0.126 0.000 2.701 290 T HA -0.049 4.297 4.350 -0.007 0.000 0.263 290 T C -0.631 173.893 174.700 -0.293 0.000 1.040 290 T CA 1.908 63.849 62.100 -0.265 0.000 1.147 290 T CB -0.875 67.868 68.868 -0.207 0.000 0.865 290 T HN 0.664 nan 8.240 nan 0.000 0.426 291 P HA 0.061 nan 4.420 nan 0.000 0.220 291 P C 1.461 178.605 177.300 -0.261 0.000 1.148 291 P CA 0.933 63.908 63.100 -0.209 0.000 0.803 291 P CB -0.257 31.326 31.700 -0.195 0.000 0.782 292 I N -0.280 120.111 120.570 -0.298 0.000 2.286 292 I HA -0.196 3.969 4.170 -0.007 0.000 0.245 292 I C 2.698 178.740 176.117 -0.125 0.000 1.104 292 I CA 1.313 62.382 61.300 -0.386 0.000 1.397 292 I CB -0.833 36.934 38.000 -0.388 0.000 1.072 292 I HN -0.048 nan 8.210 nan 0.000 0.417 293 Q N 0.472 120.246 119.800 -0.042 0.000 2.167 293 Q HA -0.256 4.079 4.340 -0.007 0.000 0.202 293 Q C 2.063 178.161 176.000 0.163 0.000 0.970 293 Q CA 1.520 57.392 55.803 0.114 0.000 0.855 293 Q CB -0.105 28.704 28.738 0.119 0.000 0.911 293 Q HN 0.380 nan 8.270 nan 0.000 0.438 294 E N 1.056 121.268 120.200 0.020 0.000 2.051 294 E HA -0.176 4.169 4.350 -0.007 0.000 0.192 294 E C 1.785 178.441 176.600 0.094 0.000 0.991 294 E CA 1.526 57.994 56.400 0.114 0.000 0.799 294 E CB -0.227 29.479 29.700 0.010 0.000 0.748 294 E HN 0.317 nan 8.360 nan 0.000 0.449 295 A N 0.285 123.114 122.820 0.015 0.000 1.933 295 A HA -0.104 4.212 4.320 -0.007 0.000 0.218 295 A C 2.329 179.967 177.584 0.090 0.000 1.175 295 A CA 1.484 53.543 52.037 0.037 0.000 0.628 295 A CB -0.645 18.320 19.000 -0.058 0.000 0.814 295 A HN 0.367 nan 8.150 nan 0.000 0.444 296 I N -0.338 120.317 120.570 0.142 0.000 2.315 296 I HA -0.216 3.950 4.170 -0.007 0.000 0.248 296 I C 2.911 179.132 176.117 0.172 0.000 1.117 296 I CA 0.889 62.238 61.300 0.083 0.000 1.404 296 I CB -0.264 37.939 38.000 0.339 0.000 1.071 296 I HN 0.333 nan 8.210 nan 0.000 0.419 297 A N 0.411 123.392 122.820 0.269 0.000 1.902 297 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 297 A C 2.434 180.143 177.584 0.210 0.000 1.181 297 A CA 1.723 53.935 52.037 0.292 0.000 0.623 297 A CB -0.906 18.236 19.000 0.236 0.000 0.818 297 A HN 0.234 nan 8.150 nan 0.000 0.443 298 V N -0.087 119.906 119.914 0.133 0.000 2.358 298 V HA -0.146 3.970 4.120 -0.007 0.000 0.246 298 V C 2.833 178.975 176.094 0.080 0.000 1.047 298 V CA 1.732 64.089 62.300 0.095 0.000 1.035 298 V CB -1.485 30.383 31.823 0.076 0.000 0.658 298 V HN 0.615 nan 8.190 nan 0.000 0.452 299 G N -0.492 108.307 108.800 -0.001 0.000 2.513 299 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.219 299 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.219 299 G C 1.561 176.531 174.900 0.116 0.000 1.160 299 G CA 1.223 46.272 45.100 -0.084 0.000 0.767 299 G HN 0.482 nan 8.290 nan 0.000 0.571 300 F N 0.768 120.898 119.950 0.300 0.000 2.186 300 F HA 0.054 4.576 4.527 -0.007 0.000 0.299 300 F C 2.858 178.759 175.800 0.167 0.000 1.090 300 F CA 1.378 59.598 58.000 0.367 0.000 1.307 300 F CB 0.042 39.202 39.000 0.267 0.000 1.019 300 F HN 0.189 nan 8.300 nan 0.000 0.489 301 E N -0.449 119.908 120.200 0.262 0.000 2.072 301 E HA -0.157 4.188 4.350 -0.007 0.000 0.191 301 E C 2.077 178.703 176.600 0.043 0.000 0.985 301 E CA 1.712 58.188 56.400 0.127 0.000 0.801 301 E CB -0.228 29.525 29.700 0.089 0.000 0.750 301 E HN 0.303 nan 8.360 nan 0.000 0.452 302 T N 1.261 115.807 114.554 -0.013 0.000 2.759 302 T HA -0.136 4.209 4.350 -0.007 0.000 0.269 302 T C 1.529 176.119 174.700 -0.183 0.000 1.042 302 T CA 1.052 63.056 62.100 -0.161 0.000 1.140 302 T CB -0.075 68.560 68.868 -0.387 0.000 0.864 302 T HN 0.072 nan 8.240 nan 0.000 0.455 303 E N 0.795 120.921 120.200 -0.123 0.000 2.158 303 E HA 0.148 4.493 4.350 -0.007 0.000 0.191 303 E C 2.229 178.793 176.600 -0.060 0.000 0.982 303 E CA 0.342 56.615 56.400 -0.211 0.000 0.823 303 E CB -0.311 29.107 29.700 -0.470 0.000 0.766 303 E HN 0.444 nan 8.360 nan 0.000 0.468 304 L N 0.634 121.895 121.223 0.063 0.000 2.201 304 L HA -0.108 4.227 4.340 -0.007 0.000 0.212 304 L C 2.212 179.094 176.870 0.021 0.000 1.105 304 L CA 0.923 55.811 54.840 0.080 0.000 0.775 304 L CB -0.087 42.029 42.059 0.095 0.000 0.913 304 L HN 0.020 nan 8.230 nan 0.000 0.440 305 K N 0.471 120.863 120.400 -0.012 0.000 2.217 305 K HA -0.086 4.230 4.320 -0.007 0.000 0.202 305 K C 0.917 177.496 176.600 -0.034 0.000 1.051 305 K CA 0.791 57.063 56.287 -0.026 0.000 0.952 305 K CB 0.126 32.601 32.500 -0.040 0.000 0.736 305 K HN 0.370 nan 8.250 nan 0.000 0.453 306 R N 0.308 120.777 120.500 -0.051 0.000 2.734 306 R HA 0.216 4.552 4.340 -0.007 0.000 0.395 306 R C 0.783 177.058 176.300 -0.042 0.000 1.096 306 R CA -0.164 55.906 56.100 -0.051 0.000 1.071 306 R CB -0.282 29.973 30.300 -0.075 0.000 1.348 306 R HN -0.028 nan 8.270 nan 0.000 0.600 307 L N 1.054 122.273 121.223 -0.007 0.000 2.012 307 L HA -0.131 4.204 4.340 -0.007 0.000 0.210 307 L C 1.700 178.595 176.870 0.043 0.000 1.073 307 L CA 1.723 56.584 54.840 0.035 0.000 0.748 307 L CB -0.160 41.944 42.059 0.074 0.000 0.891 307 L HN 0.336 nan 8.230 nan 0.000 0.431 308 K N -0.911 119.507 120.400 0.030 0.000 2.504 308 K HA 0.001 4.317 4.320 -0.007 0.000 0.195 308 K C 0.862 177.475 176.600 0.022 0.000 1.036 308 K CA 0.050 56.355 56.287 0.031 0.000 0.984 308 K CB 0.022 32.536 32.500 0.023 0.000 0.788 308 K HN 0.060 nan 8.250 nan 0.000 0.488 309 S N 1.310 117.015 115.700 0.008 0.000 2.537 309 S HA 0.164 4.629 4.470 -0.007 0.000 0.275 309 S C -1.858 172.747 174.600 0.008 0.000 1.272 309 S CA -1.867 56.334 58.200 0.003 0.000 1.050 309 S CB 1.118 64.311 63.200 -0.012 0.000 0.961 309 S HN -0.127 nan 8.310 nan 0.000 0.496 310 P HA -0.147 nan 4.420 nan 0.000 0.218 310 P C 1.147 178.463 177.300 0.026 0.000 1.146 310 P CA 0.908 64.023 63.100 0.025 0.000 0.813 310 P CB 0.083 31.799 31.700 0.027 0.000 0.778 311 E N -0.956 119.254 120.200 0.016 0.000 2.489 311 E HA -0.061 4.284 4.350 -0.007 0.000 0.193 311 E C 0.263 176.871 176.600 0.014 0.000 1.057 311 E CA -0.036 56.380 56.400 0.027 0.000 0.866 311 E CB -1.137 28.575 29.700 0.019 0.000 0.916 311 E HN 0.093 nan 8.360 nan 0.000 0.500 312 C N 2.316 121.596 119.300 -0.033 0.000 2.592 312 C HA -0.060 4.396 4.460 -0.007 0.000 0.408 312 C C 1.575 176.533 174.990 -0.052 0.000 1.436 312 C CA -0.384 58.565 59.018 -0.116 0.000 1.595 312 C CB -1.655 26.001 27.740 -0.140 0.000 2.487 312 C HN 0.464 nan 8.230 nan 0.000 0.610 313 Y N 5.077 125.254 120.300 -0.204 0.000 2.241 313 Y HA -0.117 4.428 4.550 -0.008 0.000 0.286 313 Y C 1.603 177.488 175.900 -0.025 0.000 1.166 313 Y CA 2.138 60.189 58.100 -0.083 0.000 1.203 313 Y CB -0.422 38.031 38.460 -0.010 0.000 0.977 313 Y HN 0.818 nan 8.280 nan 0.000 0.529 314 F N -0.254 119.610 119.950 -0.143 0.000 2.234 314 F HA -0.177 4.346 4.527 -0.007 0.000 0.299 314 F C 2.058 177.778 175.800 -0.133 0.000 1.087 314 F CA 1.032 58.856 58.000 -0.293 0.000 1.340 314 F CB -1.046 37.773 39.000 -0.301 0.000 1.031 314 F HN 0.137 nan 8.300 nan 0.000 0.500 315 N N -0.394 118.361 118.700 0.091 0.000 2.368 315 N HA -0.079 4.657 4.740 -0.007 0.000 0.176 315 N C 2.041 177.564 175.510 0.021 0.000 1.021 315 N CA 1.312 54.400 53.050 0.064 0.000 0.888 315 N CB -0.504 38.020 38.487 0.061 0.000 0.995 315 N HN 0.292 nan 8.380 nan 0.000 0.437 316 S N 0.662 116.356 115.700 -0.010 0.000 2.436 316 S HA 0.071 4.536 4.470 -0.007 0.000 0.228 316 S C 1.949 176.533 174.600 -0.027 0.000 1.014 316 S CA 0.001 58.209 58.200 0.014 0.000 0.950 316 S CB -0.330 62.916 63.200 0.076 0.000 0.784 316 S HN 0.266 nan 8.310 nan 0.000 0.504 317 I N 1.517 121.978 120.570 -0.181 0.000 2.439 317 I HA -0.136 4.029 4.170 -0.007 0.000 0.251 317 I C 2.119 178.195 176.117 -0.068 0.000 1.139 317 I CA 0.913 62.062 61.300 -0.252 0.000 1.438 317 I CB -0.267 37.379 38.000 -0.590 0.000 1.085 317 I HN 0.254 nan 8.210 nan 0.000 0.427 318 S N 0.764 116.452 115.700 -0.020 0.000 2.359 318 S HA -0.181 4.284 4.470 -0.007 0.000 0.223 318 S C 1.907 176.692 174.600 0.309 0.000 1.039 318 S CA 1.604 59.875 58.200 0.117 0.000 1.042 318 S CB -0.901 62.357 63.200 0.095 0.000 0.915 318 S HN 0.720 nan 8.310 nan 0.000 0.439 319 G N 0.553 109.460 108.800 0.179 0.000 2.448 319 G HA2 -0.159 3.796 3.960 -0.007 0.000 0.218 319 G HA3 -0.159 3.796 3.960 -0.007 0.000 0.218 319 G C 1.183 176.161 174.900 0.130 0.000 1.135 319 G CA 0.729 45.917 45.100 0.147 0.000 0.784 319 G HN 0.594 nan 8.290 nan 0.000 0.543 320 E N -0.070 120.210 120.200 0.133 0.000 2.110 320 E HA -0.057 4.289 4.350 -0.007 0.000 0.193 320 E C 2.331 179.037 176.600 0.176 0.000 0.988 320 E CA 0.599 57.087 56.400 0.147 0.000 0.804 320 E CB -0.137 29.663 29.700 0.167 0.000 0.745 320 E HN 0.461 nan 8.360 nan 0.000 0.458 321 L N 0.110 121.468 121.223 0.225 0.000 2.162 321 L HA -0.026 4.310 4.340 -0.007 0.000 0.205 321 L C 2.700 179.692 176.870 0.203 0.000 1.086 321 L CA 0.441 55.484 54.840 0.339 0.000 0.778 321 L CB -0.219 42.133 42.059 0.490 0.000 0.928 321 L HN 0.271 nan 8.230 nan 0.000 0.446 322 M N -0.140 119.499 119.600 0.065 0.000 2.108 322 M HA -0.243 4.232 4.480 -0.007 0.000 0.261 322 M C 2.340 178.481 176.300 -0.265 0.000 1.066 322 M CA 2.076 57.138 55.300 -0.397 0.000 1.107 322 M CB -0.091 32.368 32.600 -0.236 0.000 1.356 322 M HN 0.303 nan 8.290 nan 0.000 0.406 323 A N 0.406 123.174 122.820 -0.087 0.000 1.933 323 A HA -0.193 4.123 4.320 -0.007 0.000 0.218 323 A C 1.972 179.531 177.584 -0.042 0.000 1.175 323 A CA 1.865 53.872 52.037 -0.051 0.000 0.628 323 A CB -0.503 18.495 19.000 -0.004 0.000 0.814 323 A HN 0.598 nan 8.150 nan 0.000 0.444 324 K N -0.842 119.548 120.400 -0.017 0.000 2.167 324 K HA -0.034 4.282 4.320 -0.007 0.000 0.203 324 K C 2.287 178.690 176.600 -0.329 0.000 1.052 324 K CA 0.742 57.044 56.287 0.025 0.000 0.956 324 K CB -0.150 32.512 32.500 0.270 0.000 0.735 324 K HN 0.325 nan 8.250 nan 0.000 0.451 325 R N 1.755 121.806 120.500 -0.748 0.000 2.083 325 R HA -0.177 4.158 4.340 -0.007 0.000 0.237 325 R C 1.061 176.971 176.300 -0.650 0.000 1.137 325 R CA 2.009 57.341 56.100 -1.281 0.000 0.951 325 R CB -0.235 29.395 30.300 -1.116 0.000 0.851 325 R HN 0.159 nan 8.270 nan 0.000 0.434 326 D N -0.724 119.442 120.400 -0.390 0.000 2.149 326 D HA -0.146 4.490 4.640 -0.007 0.000 0.201 326 D C 1.641 177.842 176.300 -0.165 0.000 0.972 326 D CA 0.887 54.748 54.000 -0.231 0.000 0.835 326 D CB -0.415 40.296 40.800 -0.148 0.000 0.966 326 D HN 0.271 nan 8.370 nan 0.000 0.476 327 Y N 0.898 121.061 120.300 -0.227 0.000 2.145 327 Y HA -0.165 4.380 4.550 -0.008 0.000 0.286 327 Y C 2.399 178.106 175.900 -0.322 0.000 1.145 327 Y CA 1.537 59.548 58.100 -0.147 0.000 1.148 327 Y CB -0.193 38.248 38.460 -0.031 0.000 0.981 327 Y HN -0.137 nan 8.280 nan 0.000 0.507 328 M N -0.341 119.007 119.600 -0.419 0.000 2.086 328 M HA -0.158 4.318 4.480 -0.007 0.000 0.261 328 M C 2.341 178.102 176.300 -0.898 0.000 1.067 328 M CA 2.047 56.741 55.300 -1.010 0.000 1.116 328 M CB -0.348 31.957 32.600 -0.492 0.000 1.348 328 M HN 0.344 nan 8.290 nan 0.000 0.407 329 A N -0.326 122.205 122.820 -0.482 0.000 1.948 329 A HA -0.191 4.124 4.320 -0.007 0.000 0.220 329 A C 2.134 179.560 177.584 -0.264 0.000 1.177 329 A CA 2.387 54.249 52.037 -0.292 0.000 0.636 329 A CB -1.036 17.848 19.000 -0.193 0.000 0.815 329 A HN 0.631 nan 8.150 nan 0.000 0.449 330 S N -0.354 115.162 115.700 -0.307 0.000 2.343 330 S HA -0.123 4.342 4.470 -0.007 0.000 0.219 330 S C 1.631 176.120 174.600 -0.186 0.000 1.033 330 S CA 1.663 59.730 58.200 -0.221 0.000 1.014 330 S CB -0.606 62.460 63.200 -0.223 0.000 0.915 330 S HN 0.903 nan 8.310 nan 0.000 0.435 331 F N 1.266 121.072 119.950 -0.239 0.000 2.502 331 F HA 0.237 4.759 4.527 -0.007 0.000 0.298 331 F C 1.542 177.302 175.800 -0.067 0.000 1.111 331 F CA 0.373 58.264 58.000 -0.181 0.000 1.445 331 F CB -0.846 38.000 39.000 -0.258 0.000 1.081 331 F HN 0.079 nan 8.300 nan 0.000 0.558 332 L N 0.354 121.545 121.223 -0.053 0.000 2.162 332 L HA 0.084 4.419 4.340 -0.007 0.000 0.205 332 L C 2.855 179.794 176.870 0.115 0.000 1.086 332 L CA 0.911 55.813 54.840 0.104 0.000 0.778 332 L CB -0.884 41.178 42.059 0.005 0.000 0.928 332 L HN 0.302 nan 8.230 nan 0.000 0.446 333 A N -0.065 122.781 122.820 0.044 0.000 1.930 333 A HA -0.257 4.059 4.320 -0.007 0.000 0.217 333 A C 2.181 179.813 177.584 0.080 0.000 1.175 333 A CA 1.747 53.817 52.037 0.056 0.000 0.627 333 A CB -0.456 18.554 19.000 0.017 0.000 0.815 333 A HN 0.442 nan 8.150 nan 0.000 0.443 334 E N -0.546 119.704 120.200 0.083 0.000 2.160 334 E HA -0.145 4.201 4.350 -0.007 0.000 0.195 334 E C 1.672 178.357 176.600 0.143 0.000 0.991 334 E CA 1.377 57.836 56.400 0.099 0.000 0.810 334 E CB -0.096 29.664 29.700 0.100 0.000 0.742 334 E HN 0.351 nan 8.360 nan 0.000 0.466 335 V N -1.107 118.921 119.914 0.189 0.000 3.406 335 V HA 0.217 4.333 4.120 -0.007 0.000 0.263 335 V C 1.053 177.306 176.094 0.265 0.000 1.172 335 V CA 1.373 63.826 62.300 0.255 0.000 1.140 335 V CB 0.569 32.567 31.823 0.292 0.000 0.784 335 V HN 0.514 nan 8.190 nan 0.000 0.467 336 G N -0.238 108.680 108.800 0.196 0.000 2.198 336 G HA2 -0.146 3.809 3.960 -0.007 0.000 0.156 336 G HA3 -0.146 3.809 3.960 -0.007 0.000 0.156 336 G C 0.002 174.988 174.900 0.143 0.000 1.012 336 G CA 0.056 45.256 45.100 0.167 0.000 0.692 336 G HN 0.408 nan 8.290 nan 0.000 0.492 337 M N 1.341 121.037 119.600 0.161 0.000 2.291 337 M HA 0.363 4.839 4.480 -0.007 0.000 0.324 337 M C -0.212 176.153 176.300 0.109 0.000 1.148 337 M CA -0.578 54.810 55.300 0.146 0.000 1.104 337 M CB 0.705 33.441 32.600 0.227 0.000 1.483 337 M HN 0.221 nan 8.290 nan 0.000 0.467 338 N N 2.701 121.456 118.700 0.092 0.000 2.527 338 N HA 0.362 5.097 4.740 -0.007 0.000 0.236 338 N C -2.888 172.729 175.510 0.178 0.000 0.999 338 N CA -1.464 51.651 53.050 0.109 0.000 0.935 338 N CB 0.276 38.811 38.487 0.081 0.000 1.132 338 N HN 0.302 nan 8.380 nan 0.000 0.511 339 P HA 0.080 nan 4.420 nan 0.000 0.276 339 P C -0.296 177.123 177.300 0.198 0.000 1.230 339 P CA -0.029 63.178 63.100 0.179 0.000 0.776 339 P CB 0.684 32.437 31.700 0.088 0.000 0.888 340 T N 2.748 117.444 114.554 0.238 0.000 2.739 340 T HA 0.166 4.512 4.350 -0.007 0.000 0.298 340 T C 0.481 175.241 174.700 0.099 0.000 0.929 340 T CA -0.255 61.967 62.100 0.203 0.000 1.014 340 T CB -0.090 68.877 68.868 0.163 0.000 0.914 340 T HN 0.096 nan 8.240 nan 0.000 0.509 341 V N 8.603 128.566 119.914 0.082 0.000 2.421 341 V HA 0.152 4.268 4.120 -0.007 0.000 0.271 341 V C -1.672 174.451 176.094 0.049 0.000 1.031 341 V CA -1.572 60.752 62.300 0.039 0.000 1.032 341 V CB -0.138 31.701 31.823 0.027 0.000 1.009 341 V HN 0.678 nan 8.190 nan 0.000 0.477 342 P HA 0.184 nan 4.420 nan 0.000 0.276 342 P C 0.121 177.539 177.300 0.198 0.000 1.230 342 P CA -0.239 62.937 63.100 0.128 0.000 0.776 342 P CB 0.957 32.807 31.700 0.250 0.000 0.888 343 Q N 1.073 120.880 119.800 0.012 0.000 2.297 343 Q HA 0.146 4.481 4.340 -0.007 0.000 0.204 343 Q C 1.052 177.132 176.000 0.133 0.000 0.962 343 Q CA 0.980 56.733 55.803 -0.084 0.000 0.879 343 Q CB 0.040 28.407 28.738 -0.618 0.000 0.947 343 Q HN 0.701 nan 8.270 nan 0.000 0.462 344 G N -2.042 106.766 108.800 0.013 0.000 2.623 344 G HA2 0.515 4.471 3.960 -0.007 0.000 0.290 344 G HA3 0.515 4.471 3.960 -0.007 0.000 0.290 344 G C -0.657 174.046 174.900 -0.328 0.000 1.437 344 G CA -0.278 44.601 45.100 -0.368 0.000 0.798 344 G HN 0.260 nan 8.290 nan 0.000 0.488 345 G N -1.030 107.431 108.800 -0.565 0.000 2.681 345 G HA2 0.134 4.089 3.960 -0.007 0.000 0.220 345 G HA3 0.134 4.089 3.960 -0.007 0.000 0.220 345 G C 0.246 174.836 174.900 -0.517 0.000 1.353 345 G CA 0.764 45.417 45.100 -0.746 0.000 0.872 345 G HN 2.247 nan 8.290 nan 0.000 0.557 346 Y N -2.719 117.105 120.300 -0.793 0.000 2.707 346 Y HA 0.750 5.296 4.550 -0.007 0.000 0.249 346 Y C 0.230 175.342 175.900 -1.314 0.000 1.166 346 Y CA -1.226 56.131 58.100 -1.238 0.000 1.184 346 Y CB 0.179 37.968 38.460 -1.118 0.000 1.240 346 Y HN 0.309 nan 8.280 nan 0.000 0.547 347 F N 2.512 122.304 119.950 -0.263 0.000 2.470 347 F HA 0.637 5.159 4.527 -0.008 0.000 0.329 347 F C -0.118 175.799 175.800 0.194 0.000 1.072 347 F CA -1.797 56.187 58.000 -0.027 0.000 0.989 347 F CB 2.018 40.969 39.000 -0.081 0.000 1.193 347 F HN 0.017 nan 8.300 nan 0.000 0.481 348 M N 2.654 122.554 119.600 0.501 0.000 2.263 348 M HA 0.565 5.040 4.480 -0.007 0.000 0.295 348 M C -1.960 174.500 176.300 0.267 0.000 1.028 348 M CA -0.619 54.908 55.300 0.378 0.000 0.921 348 M CB 1.505 34.358 32.600 0.422 0.000 1.601 348 M HN 0.293 nan 8.290 nan 0.000 0.440 349 V N 4.382 124.383 119.914 0.145 0.000 2.406 349 V HA 0.768 4.884 4.120 -0.007 0.000 0.272 349 V C -0.051 176.226 176.094 0.306 0.000 1.043 349 V CA -0.330 62.056 62.300 0.144 0.000 0.915 349 V CB 1.089 32.856 31.823 -0.093 0.000 0.988 349 V HN 0.898 nan 8.190 nan 0.000 0.466 350 A N 3.851 126.915 122.820 0.406 0.000 2.355 350 A HA 0.602 4.917 4.320 -0.007 0.000 0.317 350 A C -0.613 177.223 177.584 0.420 0.000 1.094 350 A CA -0.621 51.673 52.037 0.429 0.000 0.764 350 A CB 1.240 20.482 19.000 0.403 0.000 1.230 350 A HN 0.718 nan 8.150 nan 0.000 0.448 351 D N 3.300 123.830 120.400 0.217 0.000 2.339 351 D HA 0.113 4.749 4.640 -0.007 0.000 0.241 351 D C 0.566 176.753 176.300 -0.189 0.000 1.183 351 D CA -0.362 53.461 54.000 -0.295 0.000 0.859 351 D CB 0.435 41.004 40.800 -0.386 0.000 1.067 351 D HN 0.703 nan 8.370 nan 0.000 0.484 352 W N 3.676 124.780 121.300 -0.326 0.000 3.278 352 W HA 0.043 4.698 4.660 -0.008 0.000 0.308 352 W C 0.954 177.248 176.519 -0.375 0.000 1.253 352 W CA -0.021 57.116 57.345 -0.346 0.000 1.759 352 W CB -1.170 27.883 29.460 -0.678 0.000 1.093 352 W HN 0.360 nan 8.180 nan 0.000 0.648 353 S N 1.648 116.811 115.700 -0.896 0.000 2.419 353 S HA -0.242 4.224 4.470 -0.007 0.000 0.233 353 S C 1.816 176.170 174.600 -0.409 0.000 1.016 353 S CA 1.623 59.260 58.200 -0.939 0.000 0.974 353 S CB -1.018 61.688 63.200 -0.822 0.000 0.786 353 S HN 0.275 nan 8.310 nan 0.000 0.492 354 S N 0.993 116.556 115.700 -0.228 0.000 2.607 354 S HA 0.264 4.730 4.470 -0.007 0.000 0.224 354 S C 1.317 175.935 174.600 0.031 0.000 0.969 354 S CA -0.027 58.122 58.200 -0.084 0.000 0.927 354 S CB -0.649 62.522 63.200 -0.049 0.000 0.772 354 S HN 0.589 nan 8.310 nan 0.000 0.533 355 L N 0.491 121.769 121.223 0.093 0.000 2.585 355 L HA 0.292 4.628 4.340 -0.007 0.000 0.226 355 L C 1.909 178.920 176.870 0.235 0.000 1.113 355 L CA 0.315 55.305 54.840 0.250 0.000 0.876 355 L CB -0.274 41.996 42.059 0.352 0.000 1.072 355 L HN 0.229 nan 8.230 nan 0.000 0.468 356 D N 0.460 120.942 120.400 0.138 0.000 2.310 356 D HA -0.147 4.488 4.640 -0.007 0.000 0.212 356 D C 2.104 178.448 176.300 0.073 0.000 0.965 356 D CA 1.196 55.288 54.000 0.152 0.000 0.879 356 D CB 0.335 41.133 40.800 -0.003 0.000 0.921 356 D HN 0.258 nan 8.370 nan 0.000 0.510 357 S N -1.102 114.631 115.700 0.056 0.000 2.558 357 S HA 0.054 4.519 4.470 -0.007 0.000 0.217 357 S C 1.256 175.893 174.600 0.061 0.000 0.975 357 S CA -0.115 58.107 58.200 0.038 0.000 0.912 357 S CB -0.043 63.169 63.200 0.019 0.000 0.776 357 S HN 0.201 nan 8.310 nan 0.000 0.526 358 K N 1.336 121.811 120.400 0.126 0.000 2.387 358 K HA 0.319 4.634 4.320 -0.007 0.000 0.203 358 K C -0.040 176.695 176.600 0.225 0.000 1.030 358 K CA -0.005 56.388 56.287 0.177 0.000 1.099 358 K CB 1.120 33.786 32.500 0.276 0.000 0.863 358 K HN 0.434 nan 8.250 nan 0.000 0.529 359 V N -1.747 118.186 119.914 0.031 0.000 2.925 359 V HA 0.443 4.558 4.120 -0.007 0.000 0.311 359 V C -1.646 174.193 176.094 -0.425 0.000 1.104 359 V CA -1.120 60.958 62.300 -0.370 0.000 0.954 359 V CB 2.259 33.627 31.823 -0.759 0.000 1.022 359 V HN -0.078 nan 8.190 nan 0.000 0.427 360 D N 2.931 122.969 120.400 -0.603 0.000 2.467 360 D HA 0.446 5.081 4.640 -0.007 0.000 0.220 360 D C 0.209 176.268 176.300 -0.400 0.000 1.103 360 D CA -0.268 53.545 54.000 -0.312 0.000 0.886 360 D CB 1.319 42.091 40.800 -0.045 0.000 1.025 360 D HN 0.475 nan 8.370 nan 0.000 0.514 361 L N 3.070 124.147 121.223 -0.243 0.000 2.611 361 L HA 0.138 4.473 4.340 -0.007 0.000 0.229 361 L C 2.150 179.017 176.870 -0.005 0.000 1.137 361 L CA 0.439 55.216 54.840 -0.104 0.000 0.901 361 L CB -0.507 41.531 42.059 -0.036 0.000 1.098 361 L HN 0.383 nan 8.230 nan 0.000 0.456 362 T N -0.624 113.928 114.554 -0.004 0.000 2.778 362 T HA -0.181 4.164 4.350 -0.007 0.000 0.269 362 T C 1.549 176.273 174.700 0.040 0.000 1.050 362 T CA 1.332 63.444 62.100 0.021 0.000 1.137 362 T CB -0.012 68.869 68.868 0.021 0.000 0.860 362 T HN 0.280 nan 8.240 nan 0.000 0.468 363 Q N 0.529 120.366 119.800 0.062 0.000 2.247 363 Q HA 0.203 4.539 4.340 -0.007 0.000 0.204 363 Q C -0.036 176.004 176.000 0.067 0.000 0.872 363 Q CA 0.229 56.072 55.803 0.067 0.000 0.951 363 Q CB 0.514 29.302 28.738 0.083 0.000 1.099 363 Q HN 0.466 nan 8.270 nan 0.000 0.501 364 E N 0.888 121.129 120.200 0.069 0.000 2.197 364 E HA 0.157 4.503 4.350 -0.007 0.000 0.281 364 E C 0.615 177.246 176.600 0.051 0.000 0.995 364 E CA -0.056 56.386 56.400 0.069 0.000 0.808 364 E CB 1.598 31.353 29.700 0.091 0.000 1.093 364 E HN 0.098 nan 8.360 nan 0.000 0.394 365 T N -1.808 112.769 114.554 0.039 0.000 3.044 365 T HA 0.136 4.481 4.350 -0.007 0.000 0.260 365 T C 0.388 175.090 174.700 0.004 0.000 1.019 365 T CA -0.439 61.674 62.100 0.020 0.000 0.921 365 T CB 0.368 69.244 68.868 0.013 0.000 1.053 365 T HN 0.118 nan 8.240 nan 0.000 0.533 366 D N 1.504 121.912 120.400 0.013 0.000 2.368 366 D HA 0.404 5.040 4.640 -0.007 0.000 0.240 366 D C 1.400 177.666 176.300 -0.058 0.000 1.169 366 D CA 0.206 54.179 54.000 -0.044 0.000 0.906 366 D CB 1.448 42.238 40.800 -0.017 0.000 1.187 366 D HN 0.255 nan 8.370 nan 0.000 0.435 367 A N 2.713 125.453 122.820 -0.132 0.000 1.969 367 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 367 A C 0.977 178.525 177.584 -0.060 0.000 1.169 367 A CA 1.114 53.094 52.037 -0.096 0.000 0.635 367 A CB 0.208 19.130 19.000 -0.131 0.000 0.810 367 A HN 0.331 nan 8.150 nan 0.000 0.445 368 R N -0.557 119.896 120.500 -0.079 0.000 2.589 368 R HA 0.368 4.703 4.340 -0.007 0.000 0.293 368 R C 0.038 176.446 176.300 0.181 0.000 0.963 368 R CA -0.530 55.592 56.100 0.038 0.000 0.905 368 R CB 1.176 31.493 30.300 0.028 0.000 1.144 368 R HN 0.259 nan 8.270 nan 0.000 0.459 369 K N 0.920 121.449 120.400 0.216 0.000 2.211 369 K HA -0.132 4.183 4.320 -0.007 0.000 0.203 369 K C 1.104 177.987 176.600 0.471 0.000 1.050 369 K CA 1.587 58.067 56.287 0.322 0.000 0.945 369 K CB 0.211 32.904 32.500 0.321 0.000 0.732 369 K HN 0.578 nan 8.250 nan 0.000 0.451 370 D N 0.024 120.712 120.400 0.479 0.000 2.183 370 D HA -0.193 4.442 4.640 -0.007 0.000 0.203 370 D C 1.603 178.067 176.300 0.273 0.000 0.969 370 D CA 1.186 55.448 54.000 0.437 0.000 0.842 370 D CB -0.473 40.575 40.800 0.413 0.000 0.957 370 D HN 0.199 nan 8.370 nan 0.000 0.484 371 Y N 1.548 121.928 120.300 0.134 0.000 2.163 371 Y HA -0.008 4.537 4.550 -0.008 0.000 0.288 371 Y C 2.779 178.746 175.900 0.112 0.000 1.136 371 Y CA 1.311 59.492 58.100 0.134 0.000 1.147 371 Y CB -0.181 38.338 38.460 0.099 0.000 0.987 371 Y HN -0.126 nan 8.280 nan 0.000 0.509 372 R N -0.999 119.670 120.500 0.281 0.000 2.096 372 R HA -0.241 4.095 4.340 -0.007 0.000 0.240 372 R C 2.206 178.582 176.300 0.128 0.000 1.139 372 R CA 2.063 58.270 56.100 0.178 0.000 0.952 372 R CB -1.083 29.314 30.300 0.163 0.000 0.854 372 R HN 0.357 nan 8.270 nan 0.000 0.436 373 F N 1.273 121.143 119.950 -0.133 0.000 2.146 373 F HA -0.161 4.361 4.527 -0.008 0.000 0.298 373 F C 2.470 178.147 175.800 -0.206 0.000 1.096 373 F CA 1.782 59.551 58.000 -0.385 0.000 1.275 373 F CB -0.567 37.674 39.000 -1.264 0.000 1.008 373 F HN -0.144 nan 8.300 nan 0.000 0.480 374 T N -0.019 114.353 114.554 -0.304 0.000 2.951 374 T HA -0.098 4.247 4.350 -0.007 0.000 0.268 374 T C 1.969 176.573 174.700 -0.159 0.000 1.073 374 T CA 1.366 63.278 62.100 -0.313 0.000 1.134 374 T CB -0.140 68.644 68.868 -0.140 0.000 0.884 374 T HN 0.279 nan 8.240 nan 0.000 0.479 375 K N -0.580 119.781 120.400 -0.065 0.000 2.076 375 K HA -0.025 4.291 4.320 -0.007 0.000 0.204 375 K C 1.945 178.426 176.600 -0.199 0.000 1.051 375 K CA 1.024 57.230 56.287 -0.134 0.000 0.949 375 K CB -0.305 32.135 32.500 -0.101 0.000 0.726 375 K HN 0.402 nan 8.250 nan 0.000 0.443 376 W N 2.173 123.312 121.300 -0.268 0.000 2.304 376 W HA -0.236 4.419 4.660 -0.008 0.000 0.315 376 W C 1.948 178.260 176.519 -0.345 0.000 1.233 376 W CA 1.737 58.922 57.345 -0.266 0.000 1.261 376 W CB -0.146 29.199 29.460 -0.193 0.000 1.150 376 W HN -0.049 nan 8.180 nan 0.000 0.494 377 M N -0.298 118.999 119.600 -0.504 0.000 2.159 377 M HA -0.224 4.251 4.480 -0.007 0.000 0.263 377 M C 1.922 177.864 176.300 -0.597 0.000 1.063 377 M CA 2.241 57.096 55.300 -0.743 0.000 1.110 377 M CB -0.874 31.314 32.600 -0.686 0.000 1.374 377 M HN -0.038 nan 8.290 nan 0.000 0.411 378 T N 0.672 114.952 114.554 -0.457 0.000 2.684 378 T HA -0.163 4.182 4.350 -0.007 0.000 0.267 378 T C 1.676 176.047 174.700 -0.548 0.000 1.036 378 T CA 1.464 63.320 62.100 -0.407 0.000 1.148 378 T CB -0.133 68.537 68.868 -0.331 0.000 0.863 378 T HN 0.417 nan 8.240 nan 0.000 0.436 379 K N 0.763 120.723 120.400 -0.733 0.000 2.116 379 K HA 0.094 4.410 4.320 -0.007 0.000 0.203 379 K C 2.677 178.981 176.600 -0.494 0.000 1.052 379 K CA 1.069 56.870 56.287 -0.810 0.000 0.952 379 K CB -0.132 31.923 32.500 -0.742 0.000 0.729 379 K HN 0.164 nan 8.250 nan 0.000 0.446 380 S N 0.476 115.739 115.700 -0.728 0.000 2.421 380 S HA -0.038 4.428 4.470 -0.007 0.000 0.224 380 S C 1.570 175.881 174.600 -0.481 0.000 1.035 380 S CA 0.806 58.577 58.200 -0.715 0.000 0.953 380 S CB 0.290 62.638 63.200 -1.420 0.000 0.810 380 S HN 0.174 nan 8.310 nan 0.000 0.497 381 V N -2.994 116.607 119.914 -0.522 0.000 3.337 381 V HA 0.641 4.756 4.120 -0.007 0.000 0.307 381 V C 0.929 176.887 176.094 -0.227 0.000 1.505 381 V CA 0.260 62.384 62.300 -0.293 0.000 1.072 381 V CB -0.349 31.324 31.823 -0.251 0.000 0.929 381 V HN 0.619 nan 8.190 nan 0.000 0.455 382 G N 1.208 109.857 108.800 -0.250 0.000 2.182 382 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.248 382 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.248 382 G C -0.601 174.220 174.900 -0.130 0.000 1.042 382 G CA 0.531 45.541 45.100 -0.150 0.000 0.775 382 G HN 1.022 nan 8.290 nan 0.000 0.501 383 L N -0.006 121.114 121.223 -0.172 0.000 2.404 383 L HA 0.735 5.071 4.340 -0.007 0.000 0.272 383 L C -0.246 176.580 176.870 -0.072 0.000 0.980 383 L CA -0.856 53.914 54.840 -0.116 0.000 0.836 383 L CB 1.893 43.863 42.059 -0.148 0.000 1.238 383 L HN 0.288 nan 8.230 nan 0.000 0.408 384 Q N 2.871 122.681 119.800 0.016 0.000 2.271 384 Q HA 0.741 5.077 4.340 -0.007 0.000 0.258 384 Q C -0.420 175.696 176.000 0.194 0.000 0.936 384 Q CA -0.275 55.569 55.803 0.068 0.000 0.909 384 Q CB 1.596 30.379 28.738 0.074 0.000 1.253 384 Q HN 0.880 nan 8.270 nan 0.000 0.440 385 G N 2.851 111.727 108.800 0.127 0.000 3.140 385 G HA2 0.644 4.599 3.960 -0.007 0.000 0.271 385 G HA3 0.644 4.599 3.960 -0.007 0.000 0.271 385 G C -1.345 173.430 174.900 -0.209 0.000 1.370 385 G CA -0.464 44.624 45.100 -0.020 0.000 1.014 385 G HN 0.552 nan 8.290 nan 0.000 0.541 386 I N 1.358 121.738 120.570 -0.317 0.000 2.545 386 I HA 0.396 4.561 4.170 -0.007 0.000 0.292 386 I C -2.369 173.461 176.117 -0.478 0.000 1.040 386 I CA -2.596 58.407 61.300 -0.494 0.000 1.068 386 I CB 2.396 40.270 38.000 -0.210 0.000 1.251 386 I HN 0.190 nan 8.210 nan 0.000 0.424 387 P HA 0.315 nan 4.420 nan 0.000 0.287 387 P C -2.499 174.528 177.300 -0.454 0.000 1.294 387 P CA -1.625 61.172 63.100 -0.506 0.000 0.776 387 P CB 0.889 32.120 31.700 -0.782 0.000 0.889 388 P HA -0.117 nan 4.420 nan 0.000 0.223 388 P C 1.635 178.965 177.300 0.051 0.000 1.151 388 P CA 1.248 64.394 63.100 0.077 0.000 0.787 388 P CB -0.198 31.650 31.700 0.246 0.000 0.788 389 S N -0.369 115.357 115.700 0.042 0.000 2.474 389 S HA -0.061 4.404 4.470 -0.007 0.000 0.235 389 S C 1.977 176.535 174.600 -0.070 0.000 0.997 389 S CA 0.885 59.134 58.200 0.082 0.000 0.949 389 S CB -1.268 61.980 63.200 0.080 0.000 0.766 389 S HN 0.106 nan 8.310 nan 0.000 0.517 390 A N 0.786 123.374 122.820 -0.387 0.000 2.125 390 A HA 0.218 4.533 4.320 -0.007 0.000 0.219 390 A C 1.273 178.421 177.584 -0.726 0.000 1.156 390 A CA 0.585 52.274 52.037 -0.580 0.000 0.671 390 A CB -0.880 17.541 19.000 -0.964 0.000 0.794 390 A HN 0.682 nan 8.150 nan 0.000 0.459 391 F N -2.101 117.642 119.950 -0.345 0.000 2.668 391 F HA 0.360 4.882 4.527 -0.008 0.000 0.297 391 F C -0.166 174.765 175.800 -1.448 0.000 1.124 391 F CA -0.484 56.993 58.000 -0.872 0.000 1.353 391 F CB -0.101 38.495 39.000 -0.674 0.000 0.992 391 F HN 0.097 nan 8.300 nan 0.000 0.524 392 Y N -0.640 119.232 120.300 -0.713 0.000 2.576 392 Y HA 0.375 4.921 4.550 -0.007 0.000 0.346 392 Y C 0.476 176.218 175.900 -0.264 0.000 1.018 392 Y CA -1.757 56.044 58.100 -0.499 0.000 1.050 392 Y CB 1.598 39.900 38.460 -0.264 0.000 1.280 392 Y HN -0.112 nan 8.280 nan 0.000 0.474 393 S N 0.106 115.727 115.700 -0.132 0.000 2.572 393 S HA 0.024 4.489 4.470 -0.007 0.000 0.279 393 S C 1.084 175.616 174.600 -0.112 0.000 1.341 393 S CA -0.392 57.597 58.200 -0.351 0.000 1.043 393 S CB 1.357 63.931 63.200 -1.044 0.000 0.887 393 S HN 0.831 nan 8.310 nan 0.000 0.516 394 E N 2.975 123.138 120.200 -0.062 0.000 2.113 394 E HA -0.194 4.152 4.350 -0.007 0.000 0.210 394 E C -0.666 175.936 176.600 0.003 0.000 1.040 394 E CA 2.586 58.976 56.400 -0.018 0.000 0.847 394 E CB -1.535 28.164 29.700 -0.003 0.000 0.755 394 E HN 0.684 nan 8.360 nan 0.000 0.459 395 P HA -0.016 nan 4.420 nan 0.000 0.237 395 P C 0.108 177.491 177.300 0.138 0.000 1.178 395 P CA 0.946 64.086 63.100 0.068 0.000 0.766 395 P CB 0.130 31.868 31.700 0.064 0.000 0.876 396 N N -0.281 118.450 118.700 0.052 0.000 2.205 396 N HA 0.077 4.812 4.740 -0.007 0.000 0.201 396 N C 1.361 176.652 175.510 -0.365 0.000 1.128 396 N CA 0.037 53.045 53.050 -0.069 0.000 0.867 396 N CB -0.005 38.512 38.487 0.050 0.000 0.996 396 N HN 0.165 nan 8.380 nan 0.000 0.503 397 K N 0.484 120.780 120.400 -0.174 0.000 2.228 397 K HA -0.213 4.103 4.320 -0.007 0.000 0.205 397 K C 1.522 177.950 176.600 -0.287 0.000 1.045 397 K CA 1.448 57.599 56.287 -0.227 0.000 0.931 397 K CB -0.251 32.212 32.500 -0.062 0.000 0.727 397 K HN 0.568 nan 8.250 nan 0.000 0.458 398 H N -0.651 118.299 119.070 -0.200 0.000 2.518 398 H HA -0.028 4.523 4.556 -0.008 0.000 0.289 398 H C 1.585 176.808 175.328 -0.174 0.000 1.051 398 H CA 0.902 56.861 56.048 -0.149 0.000 1.280 398 H CB -0.314 29.386 29.762 -0.104 0.000 1.380 398 H HN 0.098 nan 8.280 nan 0.000 0.566 399 L N 0.071 120.784 121.223 -0.850 0.000 2.418 399 L HA 0.162 4.498 4.340 -0.007 0.000 0.218 399 L C 2.379 179.040 176.870 -0.348 0.000 1.125 399 L CA 0.720 55.194 54.840 -0.609 0.000 0.835 399 L CB 0.097 41.726 42.059 -0.716 0.000 0.953 399 L HN 0.584 nan 8.230 nan 0.000 0.454 400 G N -1.176 107.310 108.800 -0.524 0.000 3.126 400 G HA2 0.007 3.962 3.960 -0.007 0.000 0.224 400 G HA3 0.007 3.962 3.960 -0.007 0.000 0.224 400 G C 1.167 176.233 174.900 0.276 0.000 1.142 400 G CA -0.228 44.876 45.100 0.006 0.000 0.759 400 G HN 0.283 nan 8.290 nan 0.000 0.550 401 E N 0.671 120.952 120.200 0.136 0.000 2.285 401 E HA -0.045 4.300 4.350 -0.007 0.000 0.194 401 E C 0.909 177.543 176.600 0.057 0.000 0.997 401 E CA 0.408 56.899 56.400 0.152 0.000 0.845 401 E CB 0.209 29.955 29.700 0.076 0.000 0.782 401 E HN 0.189 nan 8.360 nan 0.000 0.491 402 D N -0.411 119.863 120.400 -0.209 0.000 2.349 402 D HA 0.049 4.684 4.640 -0.007 0.000 0.224 402 D C -0.238 175.406 176.300 -1.094 0.000 1.029 402 D CA 0.521 53.964 54.000 -0.928 0.000 0.879 402 D CB 0.106 40.283 40.800 -1.039 0.000 0.906 402 D HN 0.012 nan 8.370 nan 0.000 0.528 403 F N -0.669 119.329 119.950 0.081 0.000 2.594 403 F HA 0.542 5.064 4.527 -0.007 0.000 0.335 403 F C 0.115 176.178 175.800 0.439 0.000 1.058 403 F CA -1.272 56.900 58.000 0.286 0.000 0.981 403 F CB 1.657 40.789 39.000 0.219 0.000 1.289 403 F HN -0.411 nan 8.300 nan 0.000 0.490 404 V N 1.467 121.671 119.914 0.483 0.000 2.932 404 V HA 0.530 4.645 4.120 -0.007 0.000 0.307 404 V C -1.389 174.654 176.094 -0.085 0.000 1.147 404 V CA -0.733 61.641 62.300 0.123 0.000 0.951 404 V CB 2.156 34.017 31.823 0.063 0.000 1.031 404 V HN 0.790 nan 8.190 nan 0.000 0.426 405 R N 4.505 124.874 120.500 -0.217 0.000 2.294 405 R HA 0.568 4.903 4.340 -0.007 0.000 0.319 405 R C -1.979 174.179 176.300 -0.237 0.000 0.984 405 R CA -0.334 55.679 56.100 -0.146 0.000 0.861 405 R CB 1.201 31.456 30.300 -0.075 0.000 1.104 405 R HN 0.727 nan 8.270 nan 0.000 0.451 406 Y N 1.998 122.451 120.300 0.255 0.000 2.485 406 Y HA 0.363 4.909 4.550 -0.007 0.000 0.345 406 Y C -0.081 176.058 175.900 0.399 0.000 0.998 406 Y CA -0.951 57.321 58.100 0.287 0.000 1.059 406 Y CB 1.734 40.366 38.460 0.288 0.000 1.234 406 Y HN 0.509 nan 8.280 nan 0.000 0.461 407 C N 4.883 124.480 119.300 0.496 0.000 2.303 407 C HA 0.510 4.965 4.460 -0.007 0.000 0.326 407 C C 0.677 175.784 174.990 0.195 0.000 1.285 407 C CA -0.821 58.348 59.018 0.252 0.000 1.675 407 C CB -1.664 26.152 27.740 0.126 0.000 2.289 407 C HN 0.847 nan 8.230 nan 0.000 0.512 408 F N 2.644 122.699 119.950 0.174 0.000 2.653 408 F HA 0.373 4.895 4.527 -0.007 0.000 0.304 408 F C 0.459 176.380 175.800 0.201 0.000 1.092 408 F CA -0.979 57.130 58.000 0.181 0.000 1.279 408 F CB -0.616 38.482 39.000 0.164 0.000 1.044 408 F HN 0.544 nan 8.300 nan 0.000 0.564 409 F N 4.226 124.013 119.950 -0.272 0.000 2.651 409 F HA 0.216 4.739 4.527 -0.008 0.000 0.367 409 F C -0.166 175.576 175.800 -0.097 0.000 1.225 409 F CA -0.415 57.439 58.000 -0.243 0.000 1.310 409 F CB -0.308 38.272 39.000 -0.701 0.000 1.724 409 F HN -0.078 nan 8.300 nan 0.000 0.662 410 K N 2.891 123.510 120.400 0.366 0.000 2.477 410 K HA 0.282 4.598 4.320 -0.007 0.000 0.255 410 K C -0.581 176.247 176.600 0.380 0.000 0.952 410 K CA -1.118 55.333 56.287 0.273 0.000 0.826 410 K CB 2.040 34.648 32.500 0.179 0.000 1.331 410 K HN 0.267 nan 8.250 nan 0.000 0.437 411 K N 1.410 121.995 120.400 0.308 0.000 2.569 411 K HA -0.115 4.201 4.320 -0.007 0.000 0.280 411 K C 0.642 177.257 176.600 0.025 0.000 0.984 411 K CA 0.274 56.600 56.287 0.065 0.000 1.064 411 K CB 0.305 32.829 32.500 0.041 0.000 0.866 411 K HN 0.406 nan 8.250 nan 0.000 0.492 412 D N 2.797 123.159 120.400 -0.064 0.000 2.149 412 D HA -0.224 4.411 4.640 -0.007 0.000 0.194 412 D C 1.765 178.014 176.300 -0.084 0.000 1.001 412 D CA 1.568 55.510 54.000 -0.098 0.000 0.849 412 D CB 0.145 40.864 40.800 -0.135 0.000 0.939 412 D HN 0.679 nan 8.370 nan 0.000 0.449 413 E N 0.573 120.742 120.200 -0.053 0.000 2.204 413 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 413 E C 1.415 178.012 176.600 -0.005 0.000 0.989 413 E CA 0.762 57.145 56.400 -0.029 0.000 0.824 413 E CB -0.358 29.328 29.700 -0.022 0.000 0.756 413 E HN 0.215 nan 8.360 nan 0.000 0.477 414 N N 0.979 119.689 118.700 0.016 0.000 2.300 414 N HA 0.036 4.771 4.740 -0.007 0.000 0.179 414 N C 2.137 177.679 175.510 0.053 0.000 1.016 414 N CA 0.480 53.548 53.050 0.031 0.000 0.876 414 N CB -0.130 38.384 38.487 0.045 0.000 0.979 414 N HN 0.222 nan 8.380 nan 0.000 0.432 415 L N 1.117 122.397 121.223 0.095 0.000 2.083 415 L HA -0.169 4.166 4.340 -0.007 0.000 0.209 415 L C 2.243 179.239 176.870 0.210 0.000 1.083 415 L CA 1.216 56.183 54.840 0.213 0.000 0.752 415 L CB -0.299 41.899 42.059 0.232 0.000 0.899 415 L HN 0.217 nan 8.230 nan 0.000 0.433 416 Q N -0.267 119.590 119.800 0.094 0.000 2.123 416 Q HA -0.184 4.152 4.340 -0.007 0.000 0.199 416 Q C 2.184 178.186 176.000 0.003 0.000 0.966 416 Q CA 1.059 56.929 55.803 0.112 0.000 0.845 416 Q CB 0.061 28.825 28.738 0.043 0.000 0.907 416 Q HN 0.403 nan 8.270 nan 0.000 0.439 417 K N 0.432 120.816 120.400 -0.027 0.000 2.147 417 K HA -0.124 4.192 4.320 -0.007 0.000 0.205 417 K C 1.961 178.477 176.600 -0.140 0.000 1.049 417 K CA 1.155 57.404 56.287 -0.063 0.000 0.936 417 K CB -0.061 32.415 32.500 -0.039 0.000 0.722 417 K HN 0.134 nan 8.250 nan 0.000 0.446 418 A N 0.900 123.594 122.820 -0.210 0.000 1.929 418 A HA -0.017 4.299 4.320 -0.007 0.000 0.216 418 A C 2.263 179.429 177.584 -0.698 0.000 1.176 418 A CA 1.524 53.334 52.037 -0.377 0.000 0.628 418 A CB -0.483 18.311 19.000 -0.343 0.000 0.816 418 A HN 0.316 nan 8.150 nan 0.000 0.444 419 A N 0.687 123.001 122.820 -0.844 0.000 1.969 419 A HA -0.140 4.175 4.320 -0.007 0.000 0.218 419 A C 1.996 179.396 177.584 -0.307 0.000 1.169 419 A CA 1.623 53.160 52.037 -0.834 0.000 0.635 419 A CB -0.429 18.322 19.000 -0.415 0.000 0.810 419 A HN 0.766 nan 8.150 nan 0.000 0.445 420 E N -0.468 119.622 120.200 -0.184 0.000 2.276 420 E HA 0.032 4.377 4.350 -0.007 0.000 0.193 420 E C 1.752 178.318 176.600 -0.057 0.000 0.983 420 E CA 0.412 56.766 56.400 -0.077 0.000 0.861 420 E CB -0.342 29.337 29.700 -0.034 0.000 0.817 420 E HN 0.565 nan 8.360 nan 0.000 0.485 421 I N 1.343 121.855 120.570 -0.096 0.000 2.264 421 I HA -0.261 3.905 4.170 -0.007 0.000 0.248 421 I C 2.418 178.537 176.117 0.003 0.000 1.111 421 I CA 1.150 62.417 61.300 -0.055 0.000 1.382 421 I CB -0.082 37.856 38.000 -0.103 0.000 1.060 421 I HN 0.175 nan 8.210 nan 0.000 0.418 422 L N -0.381 120.813 121.223 -0.049 0.000 2.179 422 L HA -0.097 4.239 4.340 -0.007 0.000 0.208 422 L C 2.659 179.632 176.870 0.172 0.000 1.096 422 L CA 0.811 55.687 54.840 0.060 0.000 0.779 422 L CB -0.388 41.656 42.059 -0.025 0.000 0.922 422 L HN 0.137 nan 8.230 nan 0.000 0.443 423 R N 0.538 121.084 120.500 0.077 0.000 2.073 423 R HA -0.166 4.169 4.340 -0.007 0.000 0.229 423 R C 2.322 178.685 176.300 0.104 0.000 1.120 423 R CA 1.365 57.518 56.100 0.089 0.000 0.967 423 R CB -0.024 30.298 30.300 0.037 0.000 0.862 423 R HN 0.236 nan 8.270 nan 0.000 0.436 424 K N -0.541 119.914 120.400 0.092 0.000 2.296 424 K HA -0.167 4.148 4.320 -0.007 0.000 0.200 424 K C 1.775 178.452 176.600 0.128 0.000 1.048 424 K CA 0.968 57.303 56.287 0.081 0.000 0.966 424 K CB -0.195 32.337 32.500 0.053 0.000 0.754 424 K HN 0.228 nan 8.250 nan 0.000 0.466 425 W N 2.390 123.700 121.300 0.018 0.000 2.381 425 W HA -0.110 4.546 4.660 -0.007 0.000 0.301 425 W C 2.040 178.605 176.519 0.077 0.000 1.205 425 W CA 1.764 59.141 57.345 0.053 0.000 1.285 425 W CB 0.096 29.598 29.460 0.070 0.000 1.133 425 W HN -0.016 nan 8.180 nan 0.000 0.521 426 K N -0.055 120.462 120.400 0.196 0.000 1.984 426 K HA -0.095 4.221 4.320 -0.007 0.000 0.209 426 K C 2.371 178.887 176.600 -0.141 0.000 1.046 426 K CA 1.832 58.085 56.287 -0.056 0.000 0.934 426 K CB -1.115 31.498 32.500 0.188 0.000 0.717 426 K HN 0.225 nan 8.250 nan 0.000 0.438 427 G N 0.623 109.402 108.800 -0.035 0.000 2.656 427 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.223 427 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.223 427 G C 0.706 175.557 174.900 -0.083 0.000 1.130 427 G CA 1.499 46.575 45.100 -0.039 0.000 0.758 427 G HN 0.510 nan 8.290 nan 0.000 0.608 428 S N -1.134 114.488 115.700 -0.129 0.000 2.505 428 S HA 0.681 5.147 4.470 -0.007 0.000 0.280 428 S C -0.158 174.274 174.600 -0.281 0.000 1.197 428 S CA 0.280 58.391 58.200 -0.149 0.000 1.138 428 S CB 1.233 64.375 63.200 -0.096 0.000 1.010 428 S HN 0.771 nan 8.310 nan 0.000 0.480 429 S N 0.000 115.533 115.700 -0.278 0.000 2.498 429 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 429 S CA 0.000 57.979 58.200 -0.369 0.000 1.107 429 S CB 0.000 62.961 63.200 -0.398 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517