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 2vcq_1_D DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMXX DATA SEQUENCE XXXXXXXQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.030 177.300 -0.450 0.000 1.155 2 P CA 0.000 62.896 63.100 -0.340 0.000 0.800 2 P CB 0.000 31.382 31.700 -0.531 0.000 0.726 3 N N 0.989 119.486 118.700 -0.338 0.000 2.430 3 N HA 0.257 5.001 4.740 0.006 0.000 0.265 3 N C -1.141 174.203 175.510 -0.276 0.000 1.100 3 N CA -0.071 52.849 53.050 -0.218 0.000 0.961 3 N CB 0.372 38.792 38.487 -0.112 0.000 1.075 3 N HN 0.240 nan 8.380 nan 0.000 0.478 4 Y N 2.084 122.373 120.300 -0.018 0.000 2.393 4 Y HA 0.337 4.889 4.550 0.004 0.000 0.341 4 Y C 0.034 175.970 175.900 0.059 0.000 0.988 4 Y CA -0.772 57.335 58.100 0.012 0.000 1.078 4 Y CB 1.714 40.108 38.460 -0.111 0.000 1.203 4 Y HN 0.354 nan 8.280 nan 0.000 0.453 5 K N 3.857 124.427 120.400 0.283 0.000 2.545 5 K HA 0.517 4.841 4.320 0.006 0.000 0.252 5 K C -2.135 174.632 176.600 0.279 0.000 0.948 5 K CA -0.802 55.626 56.287 0.234 0.000 0.827 5 K CB 1.266 33.840 32.500 0.123 0.000 1.128 5 K HN 0.663 nan 8.250 nan 0.000 0.429 6 L N 3.428 124.860 121.223 0.349 0.000 2.282 6 L HA 0.482 4.826 4.340 0.006 0.000 0.288 6 L C -1.069 175.985 176.870 0.306 0.000 1.033 6 L CA 0.308 55.337 54.840 0.316 0.000 0.807 6 L CB 1.852 44.127 42.059 0.359 0.000 1.209 6 L HN 0.588 nan 8.230 nan 0.000 0.423 7 T N 4.951 119.660 114.554 0.258 0.000 2.792 7 T HA 0.592 4.946 4.350 0.006 0.000 0.280 7 T C -1.466 173.360 174.700 0.210 0.000 0.990 7 T CA -0.199 62.059 62.100 0.264 0.000 0.960 7 T CB 0.899 69.926 68.868 0.264 0.000 0.939 7 T HN 0.529 nan 8.240 nan 0.000 0.439 8 Y N 1.577 121.835 120.300 -0.071 0.000 2.818 8 Y HA 0.529 5.083 4.550 0.007 0.000 0.341 8 Y C -1.500 174.235 175.900 -0.276 0.000 1.283 8 Y CA -2.060 55.900 58.100 -0.235 0.000 1.075 8 Y CB 0.732 39.159 38.460 -0.054 0.000 1.370 8 Y HN 0.556 nan 8.280 nan 0.000 0.448 9 F N 1.432 120.963 119.950 -0.698 0.000 2.472 9 F HA 0.152 4.683 4.527 0.007 0.000 0.312 9 F C 1.033 176.764 175.800 -0.114 0.000 1.256 9 F CA 0.024 57.754 58.000 -0.450 0.000 1.275 9 F CB 0.184 38.808 39.000 -0.628 0.000 1.228 9 F HN 0.443 nan 8.300 nan 0.000 0.567 10 N N 1.733 120.525 118.700 0.152 0.000 3.124 10 N HA 0.284 5.028 4.740 0.006 0.000 0.284 10 N C -1.457 174.135 175.510 0.137 0.000 1.209 10 N CA 0.228 53.357 53.050 0.132 0.000 1.149 10 N CB -0.439 38.092 38.487 0.073 0.000 1.434 10 N HN 0.493 nan 8.380 nan 0.000 0.529 11 M N 0.135 119.874 119.600 0.232 0.000 2.644 11 M HA 0.306 4.789 4.480 0.006 0.000 0.273 11 M C 0.932 177.431 176.300 0.332 0.000 1.253 11 M CA -0.804 54.634 55.300 0.229 0.000 0.852 11 M CB 2.162 34.889 32.600 0.212 0.000 1.708 11 M HN 0.035 nan 8.290 nan 0.000 0.471 12 R N 0.654 121.295 120.500 0.236 0.000 2.064 12 R HA 0.131 4.475 4.340 0.006 0.000 0.228 12 R C 1.260 177.666 176.300 0.177 0.000 1.144 12 R CA 1.557 57.780 56.100 0.205 0.000 0.932 12 R CB -0.548 29.832 30.300 0.132 0.000 0.833 12 R HN 1.020 nan 8.270 nan 0.000 0.429 13 G N 1.120 110.041 108.800 0.201 0.000 2.627 13 G HA2 -0.370 3.594 3.960 0.006 0.000 0.312 13 G HA3 -0.370 3.594 3.960 0.006 0.000 0.312 13 G C 0.541 175.440 174.900 -0.002 0.000 1.299 13 G CA 0.714 45.946 45.100 0.221 0.000 0.989 13 G HN 0.295 nan 8.290 nan 0.000 0.547 14 R N 0.667 121.086 120.500 -0.136 0.000 2.240 14 R HA 0.280 4.624 4.340 0.006 0.000 0.203 14 R C 2.711 178.771 176.300 -0.399 0.000 1.011 14 R CA 1.570 57.557 56.100 -0.187 0.000 1.007 14 R CB -0.917 29.342 30.300 -0.069 0.000 0.911 14 R HN 0.692 nan 8.270 nan 0.000 0.468 15 A N 0.826 123.160 122.820 -0.810 0.000 2.072 15 A HA -0.068 4.255 4.320 0.006 0.000 0.216 15 A C 2.003 179.446 177.584 -0.234 0.000 1.156 15 A CA 0.714 52.421 52.037 -0.549 0.000 0.701 15 A CB -0.071 18.535 19.000 -0.656 0.000 0.816 15 A HN 0.124 nan 8.150 nan 0.000 0.458 16 E N 0.149 120.263 120.200 -0.143 0.000 2.130 16 E HA -0.206 4.148 4.350 0.006 0.000 0.196 16 E C 1.584 178.105 176.600 -0.132 0.000 0.998 16 E CA 1.313 57.689 56.400 -0.041 0.000 0.806 16 E CB -0.353 29.328 29.700 -0.032 0.000 0.738 16 E HN 0.503 nan 8.360 nan 0.000 0.459 17 I N 0.217 120.724 120.570 -0.104 0.000 2.264 17 I HA -0.214 3.960 4.170 0.006 0.000 0.248 17 I C 1.867 177.910 176.117 -0.123 0.000 1.111 17 I CA 1.272 62.559 61.300 -0.022 0.000 1.382 17 I CB -0.182 37.950 38.000 0.220 0.000 1.060 17 I HN 0.202 nan 8.210 nan 0.000 0.418 18 I N -0.034 120.377 120.570 -0.264 0.000 2.252 18 I HA -0.247 3.927 4.170 0.006 0.000 0.245 18 I C 2.540 178.293 176.117 -0.606 0.000 1.102 18 I CA 1.010 61.989 61.300 -0.535 0.000 1.385 18 I CB -0.515 37.156 38.000 -0.548 0.000 1.064 18 I HN 0.141 nan 8.210 nan 0.000 0.414 19 R N -0.203 120.085 120.500 -0.353 0.000 2.096 19 R HA -0.179 4.164 4.340 0.006 0.000 0.235 19 R C 2.333 178.421 176.300 -0.353 0.000 1.127 19 R CA 1.461 57.329 56.100 -0.387 0.000 0.968 19 R CB -0.479 29.671 30.300 -0.251 0.000 0.861 19 R HN 0.290 nan 8.270 nan 0.000 0.440 20 Y N 1.010 121.107 120.300 -0.339 0.000 2.200 20 Y HA -0.094 4.460 4.550 0.006 0.000 0.290 20 Y C 2.226 178.077 175.900 -0.082 0.000 1.137 20 Y CA 0.435 58.376 58.100 -0.266 0.000 1.163 20 Y CB -0.481 37.799 38.460 -0.300 0.000 0.988 20 Y HN -0.038 nan 8.280 nan 0.000 0.518 21 I N -1.428 119.207 120.570 0.107 0.000 2.163 21 I HA -0.358 3.815 4.170 0.006 0.000 0.243 21 I C 2.052 178.171 176.117 0.004 0.000 1.085 21 I CA 1.329 62.661 61.300 0.054 0.000 1.347 21 I CB -0.512 37.330 38.000 -0.264 0.000 1.044 21 I HN 0.042 nan 8.210 nan 0.000 0.408 22 F N 1.072 120.896 119.950 -0.211 0.000 2.069 22 F HA -0.246 4.284 4.527 0.006 0.000 0.298 22 F C 2.657 178.401 175.800 -0.093 0.000 1.113 22 F CA 1.266 59.110 58.000 -0.260 0.000 1.214 22 F CB -1.412 37.227 39.000 -0.602 0.000 0.978 22 F HN 0.032 nan 8.300 nan 0.000 0.474 23 A N -0.877 121.987 122.820 0.073 0.000 1.865 23 A HA -0.297 4.027 4.320 0.006 0.000 0.217 23 A C 2.183 179.840 177.584 0.122 0.000 1.191 23 A CA 1.845 53.919 52.037 0.061 0.000 0.623 23 A CB -1.672 17.305 19.000 -0.038 0.000 0.826 23 A HN 0.473 nan 8.150 nan 0.000 0.444 24 Y N 0.408 120.750 120.300 0.071 0.000 2.165 24 Y HA -0.122 4.431 4.550 0.005 0.000 0.286 24 Y C 1.762 177.726 175.900 0.106 0.000 1.155 24 Y CA 1.972 60.157 58.100 0.141 0.000 1.164 24 Y CB -0.182 38.486 38.460 0.348 0.000 0.978 24 Y HN 0.204 nan 8.280 nan 0.000 0.513 25 L N 0.359 121.682 121.223 0.166 0.000 2.599 25 L HA -0.002 4.342 4.340 0.006 0.000 0.230 25 L C 0.434 177.318 176.870 0.024 0.000 1.141 25 L CA 0.913 55.791 54.840 0.062 0.000 0.877 25 L CB -0.534 41.598 42.059 0.122 0.000 1.009 25 L HN 0.214 nan 8.230 nan 0.000 0.447 26 D N 1.051 121.467 120.400 0.027 0.000 2.723 26 D HA -0.228 4.415 4.640 0.006 0.000 0.236 26 D C -0.231 176.098 176.300 0.050 0.000 1.138 26 D CA 0.586 54.602 54.000 0.027 0.000 0.676 26 D CB -0.984 39.809 40.800 -0.012 0.000 1.069 26 D HN 0.272 nan 8.370 nan 0.000 0.430 27 I N 1.362 121.982 120.570 0.084 0.000 2.312 27 I HA 0.141 4.315 4.170 0.006 0.000 0.290 27 I C 0.782 176.893 176.117 -0.010 0.000 1.008 27 I CA -0.848 60.483 61.300 0.052 0.000 1.226 27 I CB 1.271 39.331 38.000 0.100 0.000 1.371 27 I HN -0.050 nan 8.210 nan 0.000 0.468 28 Q N 6.421 126.224 119.800 0.005 0.000 2.332 28 Q HA 0.246 4.590 4.340 0.006 0.000 0.263 28 Q C -1.042 174.948 176.000 -0.016 0.000 0.979 28 Q CA 0.203 56.002 55.803 -0.007 0.000 0.885 28 Q CB 1.476 30.205 28.738 -0.015 0.000 1.218 28 Q HN 0.579 nan 8.270 nan 0.000 0.405 29 Y N -2.047 118.099 120.300 -0.256 0.000 2.670 29 Y HA 0.453 5.008 4.550 0.008 0.000 0.334 29 Y C -0.942 174.905 175.900 -0.089 0.000 1.185 29 Y CA -1.503 56.448 58.100 -0.247 0.000 1.053 29 Y CB 1.125 39.205 38.460 -0.635 0.000 1.298 29 Y HN 0.520 nan 8.280 nan 0.000 0.459 30 E N 1.439 121.619 120.200 -0.033 0.000 2.115 30 E HA 0.140 4.494 4.350 0.006 0.000 0.282 30 E C -1.289 175.339 176.600 0.047 0.000 0.987 30 E CA -0.543 55.824 56.400 -0.055 0.000 0.797 30 E CB 0.636 30.363 29.700 0.045 0.000 1.086 30 E HN 0.675 nan 8.360 nan 0.000 0.397 31 D N 3.759 124.106 120.400 -0.089 0.000 2.558 31 D HA -0.017 4.627 4.640 0.006 0.000 0.221 31 D C -0.760 175.665 176.300 0.209 0.000 1.143 31 D CA -0.080 53.998 54.000 0.130 0.000 1.010 31 D CB -0.212 40.625 40.800 0.062 0.000 1.068 31 D HN 0.448 nan 8.370 nan 0.000 0.511 32 H N 3.956 123.116 119.070 0.150 0.000 3.089 32 H HA 0.189 4.748 4.556 0.006 0.000 0.262 32 H C -0.271 175.135 175.328 0.129 0.000 1.160 32 H CA -0.201 55.919 56.048 0.120 0.000 1.482 32 H CB 0.304 30.130 29.762 0.106 0.000 1.511 32 H HN 0.203 nan 8.280 nan 0.000 0.483 33 R N 6.573 126.957 120.500 -0.194 0.000 2.215 33 R HA 0.243 4.587 4.340 0.006 0.000 0.336 33 R C 0.338 176.461 176.300 -0.295 0.000 0.996 33 R CA -0.597 55.421 56.100 -0.137 0.000 0.847 33 R CB 0.998 31.306 30.300 0.013 0.000 1.127 33 R HN 0.566 nan 8.270 nan 0.000 0.465 34 I N -1.479 118.930 120.570 -0.269 0.000 2.612 34 I HA 0.339 4.513 4.170 0.006 0.000 0.295 34 I C 0.166 176.284 176.117 0.002 0.000 1.011 34 I CA -0.649 60.553 61.300 -0.163 0.000 1.326 34 I CB 1.106 39.066 38.000 -0.066 0.000 1.427 34 I HN 0.499 nan 8.210 nan 0.000 0.537 35 E N 3.494 123.727 120.200 0.055 0.000 2.338 35 E HA 0.040 4.394 4.350 0.006 0.000 0.272 35 E C 0.528 177.240 176.600 0.187 0.000 1.029 35 E CA -0.473 55.986 56.400 0.098 0.000 0.872 35 E CB 0.988 30.733 29.700 0.075 0.000 1.015 35 E HN 0.669 nan 8.360 nan 0.000 0.417 36 Q N 2.619 122.528 119.800 0.181 0.000 2.152 36 Q HA -0.238 4.106 4.340 0.006 0.000 0.206 36 Q C 1.791 177.934 176.000 0.239 0.000 0.985 36 Q CA 1.787 57.716 55.803 0.210 0.000 0.863 36 Q CB -0.280 28.464 28.738 0.011 0.000 0.904 36 Q HN 0.690 nan 8.270 nan 0.000 0.422 37 A N 0.944 123.855 122.820 0.152 0.000 2.067 37 A HA -0.142 4.182 4.320 0.006 0.000 0.219 37 A C 1.398 179.069 177.584 0.145 0.000 1.158 37 A CA 1.343 53.456 52.037 0.127 0.000 0.661 37 A CB -0.063 18.983 19.000 0.078 0.000 0.801 37 A HN 0.171 nan 8.150 nan 0.000 0.452 38 D N -1.824 118.683 120.400 0.178 0.000 2.350 38 D HA -0.050 4.594 4.640 0.006 0.000 0.213 38 D C 1.395 177.836 176.300 0.234 0.000 1.031 38 D CA -0.126 53.974 54.000 0.166 0.000 0.861 38 D CB -0.290 40.597 40.800 0.145 0.000 0.926 38 D HN 0.765 nan 8.370 nan 0.000 0.520 39 W N 2.117 123.472 121.300 0.092 0.000 2.354 39 W HA -0.118 4.545 4.660 0.006 0.000 0.315 39 W C -1.249 175.313 176.519 0.072 0.000 1.206 39 W CA 0.757 58.163 57.345 0.101 0.000 1.290 39 W CB -0.967 28.642 29.460 0.248 0.000 1.152 39 W HN -0.012 nan 8.180 nan 0.000 0.489 40 P HA -0.258 nan 4.420 nan 0.000 0.217 40 P C 1.362 178.492 177.300 -0.284 0.000 1.151 40 P CA 2.483 65.395 63.100 -0.313 0.000 0.849 40 P CB -0.421 31.213 31.700 -0.110 0.000 0.787 41 E N -0.855 119.257 120.200 -0.147 0.000 2.072 41 E HA -0.130 4.224 4.350 0.006 0.000 0.190 41 E C 1.855 178.375 176.600 -0.133 0.000 0.982 41 E CA 0.790 57.127 56.400 -0.106 0.000 0.803 41 E CB -0.208 29.474 29.700 -0.031 0.000 0.755 41 E HN 0.015 nan 8.360 nan 0.000 0.453 42 I N 1.738 122.237 120.570 -0.118 0.000 2.142 42 I HA -0.263 3.911 4.170 0.006 0.000 0.240 42 I C 2.542 178.501 176.117 -0.263 0.000 1.078 42 I CA 1.310 62.572 61.300 -0.063 0.000 1.343 42 I CB -1.280 36.842 38.000 0.203 0.000 1.046 42 I HN 0.188 nan 8.210 nan 0.000 0.405 43 K N 1.315 121.235 120.400 -0.799 0.000 2.052 43 K HA -0.250 4.074 4.320 0.006 0.000 0.215 43 K C 2.176 178.551 176.600 -0.374 0.000 1.053 43 K CA 2.542 58.255 56.287 -0.957 0.000 0.934 43 K CB -0.065 31.609 32.500 -1.377 0.000 0.717 43 K HN 0.175 nan 8.250 nan 0.000 0.450 44 S N -0.063 115.457 115.700 -0.300 0.000 2.440 44 S HA -0.130 4.344 4.470 0.006 0.000 0.238 44 S C 1.771 176.298 174.600 -0.121 0.000 1.010 44 S CA 1.763 59.859 58.200 -0.174 0.000 0.972 44 S CB -0.445 62.668 63.200 -0.146 0.000 0.774 44 S HN 0.700 nan 8.310 nan 0.000 0.501 45 T N -0.205 114.287 114.554 -0.105 0.000 3.088 45 T HA 0.251 4.605 4.350 0.006 0.000 0.259 45 T C 0.430 175.102 174.700 -0.047 0.000 1.122 45 T CA 0.080 62.143 62.100 -0.062 0.000 1.095 45 T CB -0.410 68.437 68.868 -0.034 0.000 0.930 45 T HN 0.195 nan 8.240 nan 0.000 0.508 46 L N 1.674 122.871 121.223 -0.043 0.000 2.275 46 L HA 0.371 4.715 4.340 0.006 0.000 0.288 46 L C -1.524 175.299 176.870 -0.077 0.000 1.046 46 L CA -2.484 52.347 54.840 -0.014 0.000 0.805 46 L CB 1.353 43.459 42.059 0.078 0.000 1.193 46 L HN -0.147 nan 8.230 nan 0.000 0.426 47 P HA -0.208 nan 4.420 nan 0.000 0.218 47 P C 0.725 177.703 177.300 -0.536 0.000 1.150 47 P CA 1.853 64.750 63.100 -0.338 0.000 0.841 47 P CB 0.088 31.573 31.700 -0.360 0.000 0.784 48 F N -3.308 116.567 119.950 -0.126 0.000 2.688 48 F HA 0.386 4.916 4.527 0.006 0.000 0.310 48 F C 1.483 177.289 175.800 0.011 0.000 1.098 48 F CA 0.072 58.027 58.000 -0.076 0.000 1.228 48 F CB -0.013 38.909 39.000 -0.129 0.000 1.042 48 F HN -0.133 nan 8.300 nan 0.000 0.557 49 G N 1.577 110.457 108.800 0.133 0.000 2.341 49 G HA2 -0.267 3.697 3.960 0.006 0.000 0.292 49 G HA3 -0.267 3.697 3.960 0.006 0.000 0.292 49 G C -0.106 175.005 174.900 0.351 0.000 1.021 49 G CA 0.230 45.418 45.100 0.147 0.000 0.905 49 G HN 0.152 nan 8.290 nan 0.000 0.508 50 K N -0.484 120.150 120.400 0.390 0.000 2.508 50 K HA 0.673 4.997 4.320 0.006 0.000 0.260 50 K C 0.392 177.178 176.600 0.310 0.000 0.949 50 K CA -0.813 55.716 56.287 0.404 0.000 0.834 50 K CB 2.223 34.895 32.500 0.287 0.000 1.365 50 K HN 0.491 nan 8.250 nan 0.000 0.437 51 I N -1.079 119.577 120.570 0.143 0.000 2.797 51 I HA 0.624 4.798 4.170 0.006 0.000 0.307 51 I C -2.311 173.965 176.117 0.265 0.000 1.033 51 I CA -2.494 58.866 61.300 0.100 0.000 1.071 51 I CB 1.955 39.823 38.000 -0.221 0.000 1.255 51 I HN 0.260 nan 8.210 nan 0.000 0.445 52 P HA 0.421 nan 4.420 nan 0.000 0.276 52 P C -0.914 176.477 177.300 0.151 0.000 1.244 52 P CA -0.226 62.986 63.100 0.187 0.000 0.801 52 P CB 1.543 33.235 31.700 -0.013 0.000 1.006 53 I N -1.382 119.282 120.570 0.158 0.000 2.785 53 I HA 0.680 4.854 4.170 0.006 0.000 0.302 53 I C -1.217 174.991 176.117 0.153 0.000 1.069 53 I CA -1.478 59.920 61.300 0.164 0.000 1.045 53 I CB 2.165 40.269 38.000 0.173 0.000 1.236 53 I HN 0.086 nan 8.210 nan 0.000 0.429 54 L N 3.716 125.028 121.223 0.150 0.000 2.376 54 L HA 0.523 4.867 4.340 0.006 0.000 0.275 54 L C -0.846 176.141 176.870 0.194 0.000 0.987 54 L CA 0.061 55.013 54.840 0.186 0.000 0.828 54 L CB 1.765 43.928 42.059 0.174 0.000 1.249 54 L HN 0.676 nan 8.230 nan 0.000 0.409 55 E N 4.424 124.745 120.200 0.201 0.000 2.167 55 E HA 0.438 4.792 4.350 0.006 0.000 0.284 55 E C -1.098 175.602 176.600 0.165 0.000 1.016 55 E CA -0.543 55.945 56.400 0.147 0.000 0.817 55 E CB 1.815 31.575 29.700 0.099 0.000 1.080 55 E HN 0.405 nan 8.360 nan 0.000 0.397 56 V N 4.185 124.164 119.914 0.108 0.000 2.304 56 V HA 0.068 4.192 4.120 0.006 0.000 0.278 56 V C -0.296 175.759 176.094 -0.064 0.000 1.018 56 V CA -0.773 61.531 62.300 0.007 0.000 0.814 56 V CB 0.995 32.896 31.823 0.130 0.000 1.021 56 V HN 0.767 nan 8.190 nan 0.000 0.440 57 D N 4.486 124.808 120.400 -0.130 0.000 2.689 57 D HA -0.199 4.445 4.640 0.006 0.000 0.237 57 D C 1.385 177.661 176.300 -0.040 0.000 1.148 57 D CA 1.682 55.628 54.000 -0.090 0.000 0.656 57 D CB -0.961 39.787 40.800 -0.087 0.000 1.050 57 D HN 1.359 nan 8.370 nan 0.000 0.426 58 G N -1.265 107.521 108.800 -0.022 0.000 2.184 58 G HA2 -0.306 3.658 3.960 0.006 0.000 0.264 58 G HA3 -0.306 3.658 3.960 0.006 0.000 0.264 58 G C 0.130 175.035 174.900 0.007 0.000 0.975 58 G CA 0.468 45.565 45.100 -0.005 0.000 0.642 58 G HN 0.554 nan 8.290 nan 0.000 0.536 59 L N 1.827 123.058 121.223 0.014 0.000 2.295 59 L HA 0.764 5.108 4.340 0.006 0.000 0.285 59 L C 0.274 177.172 176.870 0.048 0.000 1.035 59 L CA -0.336 54.517 54.840 0.022 0.000 0.806 59 L CB 1.678 43.743 42.059 0.010 0.000 1.214 59 L HN 0.042 nan 8.230 nan 0.000 0.426 60 T N 6.664 121.252 114.554 0.055 0.000 2.727 60 T HA 0.491 4.845 4.350 0.006 0.000 0.298 60 T C 0.010 174.778 174.700 0.114 0.000 0.942 60 T CA -0.166 61.985 62.100 0.086 0.000 0.997 60 T CB -0.103 68.811 68.868 0.077 0.000 0.917 60 T HN 0.412 nan 8.240 nan 0.000 0.487 61 L N 4.261 125.554 121.223 0.118 0.000 2.344 61 L HA 0.690 5.034 4.340 0.006 0.000 0.272 61 L C 0.415 177.396 176.870 0.184 0.000 1.035 61 L CA -1.120 53.786 54.840 0.110 0.000 0.807 61 L CB 1.198 43.258 42.059 0.001 0.000 1.237 61 L HN 0.816 nan 8.230 nan 0.000 0.442 62 H N -0.672 118.416 119.070 0.030 0.000 2.941 62 H HA 0.579 5.139 4.556 0.008 0.000 0.344 62 H C -1.460 173.864 175.328 -0.006 0.000 1.235 62 H CA -0.970 55.103 56.048 0.043 0.000 1.149 62 H CB 1.316 31.140 29.762 0.103 0.000 1.885 62 H HN 0.363 nan 8.280 nan 0.000 0.558 63 Q N 0.518 120.299 119.800 -0.031 0.000 2.418 63 Q HA -0.151 4.193 4.340 0.006 0.000 0.290 63 Q C 1.036 176.970 176.000 -0.111 0.000 1.266 63 Q CA 0.683 56.420 55.803 -0.109 0.000 0.732 63 Q CB -1.182 27.396 28.738 -0.267 0.000 0.850 63 Q HN 1.099 nan 8.270 nan 0.000 0.314 64 S N 1.426 117.083 115.700 -0.071 0.000 2.374 64 S HA -0.181 4.293 4.470 0.006 0.000 0.227 64 S C 1.663 176.172 174.600 -0.152 0.000 1.037 64 S CA 1.676 59.810 58.200 -0.110 0.000 1.024 64 S CB -0.068 63.080 63.200 -0.087 0.000 0.861 64 S HN 0.611 nan 8.310 nan 0.000 0.456 65 L N 1.109 122.263 121.223 -0.115 0.000 2.179 65 L HA 0.122 4.466 4.340 0.006 0.000 0.208 65 L C 3.186 179.962 176.870 -0.156 0.000 1.096 65 L CA 0.843 55.616 54.840 -0.111 0.000 0.779 65 L CB -0.831 41.215 42.059 -0.021 0.000 0.922 65 L HN 0.467 nan 8.230 nan 0.000 0.443 66 A N 0.649 123.382 122.820 -0.144 0.000 1.902 66 A HA -0.163 4.161 4.320 0.006 0.000 0.217 66 A C 2.209 179.694 177.584 -0.165 0.000 1.181 66 A CA 1.472 53.420 52.037 -0.148 0.000 0.623 66 A CB -0.559 18.331 19.000 -0.184 0.000 0.818 66 A HN 0.332 nan 8.150 nan 0.000 0.443 67 I N -0.342 120.116 120.570 -0.188 0.000 2.202 67 I HA -0.236 3.938 4.170 0.006 0.000 0.242 67 I C 2.996 178.944 176.117 -0.282 0.000 1.091 67 I CA 0.932 62.136 61.300 -0.160 0.000 1.368 67 I CB -0.416 37.487 38.000 -0.161 0.000 1.058 67 I HN 0.342 nan 8.210 nan 0.000 0.410 68 A N 0.961 123.502 122.820 -0.465 0.000 1.892 68 A HA -0.298 4.026 4.320 0.006 0.000 0.218 68 A C 2.447 179.420 177.584 -1.019 0.000 1.188 68 A CA 2.224 53.774 52.037 -0.812 0.000 0.631 68 A CB -0.777 17.605 19.000 -1.030 0.000 0.822 68 A HN 0.377 nan 8.150 nan 0.000 0.447 69 R N -2.110 117.898 120.500 -0.819 0.000 2.081 69 R HA -0.197 4.147 4.340 0.006 0.000 0.235 69 R C 2.120 178.248 176.300 -0.286 0.000 1.131 69 R CA 1.949 57.739 56.100 -0.517 0.000 0.960 69 R CB -0.520 29.691 30.300 -0.149 0.000 0.856 69 R HN 0.642 nan 8.270 nan 0.000 0.436 70 Y N 1.137 121.255 120.300 -0.304 0.000 2.145 70 Y HA -0.166 4.383 4.550 -0.002 0.000 0.286 70 Y C 1.752 177.533 175.900 -0.198 0.000 1.145 70 Y CA 1.707 59.689 58.100 -0.196 0.000 1.148 70 Y CB -0.324 38.047 38.460 -0.149 0.000 0.981 70 Y HN 0.033 nan 8.280 nan 0.000 0.507 71 L N -0.215 120.744 121.223 -0.439 0.000 2.201 71 L HA -0.147 4.196 4.340 0.006 0.000 0.212 71 L C 2.216 178.842 176.870 -0.408 0.000 1.105 71 L CA 1.761 56.306 54.840 -0.491 0.000 0.775 71 L CB -0.889 40.884 42.059 -0.478 0.000 0.913 71 L HN 0.401 nan 8.230 nan 0.000 0.440 72 T N -4.047 110.248 114.554 -0.431 0.000 3.081 72 T HA 0.019 4.373 4.350 0.006 0.000 0.250 72 T C 0.824 175.402 174.700 -0.202 0.000 1.100 72 T CA -0.271 61.634 62.100 -0.324 0.000 1.038 72 T CB 0.015 68.614 68.868 -0.448 0.000 0.962 72 T HN 0.022 nan 8.240 nan 0.000 0.516 73 K N 2.094 122.366 120.400 -0.214 0.000 2.451 73 K HA 0.092 4.416 4.320 0.006 0.000 0.280 73 K C 0.089 176.623 176.600 -0.110 0.000 1.020 73 K CA 0.111 56.321 56.287 -0.128 0.000 1.008 73 K CB 0.084 32.512 32.500 -0.121 0.000 0.917 73 K HN 0.134 nan 8.250 nan 0.000 0.478 74 N N 0.656 119.319 118.700 -0.062 0.000 2.878 74 N HA -0.175 4.569 4.740 0.006 0.000 0.247 74 N C -0.535 174.952 175.510 -0.039 0.000 1.021 74 N CA 1.638 54.661 53.050 -0.045 0.000 0.873 74 N CB -1.629 36.829 38.487 -0.048 0.000 1.128 74 N HN 0.821 nan 8.380 nan 0.000 0.571 75 T N -2.979 111.549 114.554 -0.043 0.000 2.940 75 T HA 0.432 4.786 4.350 0.006 0.000 0.288 75 T C 0.999 175.694 174.700 -0.008 0.000 1.045 75 T CA -0.205 61.884 62.100 -0.018 0.000 1.018 75 T CB 2.000 70.858 68.868 -0.017 0.000 1.151 75 T HN 0.026 nan 8.240 nan 0.000 0.529 76 D N 0.378 120.792 120.400 0.023 0.000 2.378 76 D HA -0.070 4.574 4.640 0.006 0.000 0.222 76 D C 1.559 177.818 176.300 -0.068 0.000 0.980 76 D CA 0.420 54.422 54.000 0.003 0.000 0.907 76 D CB -0.253 40.576 40.800 0.048 0.000 0.899 76 D HN 0.529 nan 8.370 nan 0.000 0.527 77 L N 0.053 121.226 121.223 -0.084 0.000 2.554 77 L HA 0.204 4.548 4.340 0.006 0.000 0.226 77 L C 1.373 178.235 176.870 -0.013 0.000 1.137 77 L CA -0.147 54.584 54.840 -0.182 0.000 0.863 77 L CB -0.126 41.786 42.059 -0.245 0.000 0.985 77 L HN 0.006 nan 8.230 nan 0.000 0.451 78 A N -0.138 122.687 122.820 0.008 0.000 2.279 78 A HA 0.596 4.920 4.320 0.006 0.000 0.303 78 A C 0.580 178.173 177.584 0.016 0.000 1.108 78 A CA -0.023 52.056 52.037 0.070 0.000 0.830 78 A CB 0.339 19.360 19.000 0.035 0.000 1.106 78 A HN 0.173 nan 8.150 nan 0.000 0.493 79 G N 0.123 108.940 108.800 0.028 0.000 2.491 79 G HA2 0.241 4.205 3.960 0.006 0.000 0.238 79 G HA3 0.241 4.205 3.960 0.006 0.000 0.238 79 G C 0.358 175.265 174.900 0.011 0.000 1.277 79 G CA -0.369 44.737 45.100 0.010 0.000 0.851 79 G HN 0.716 nan 8.290 nan 0.000 0.573 80 N N -0.541 118.164 118.700 0.008 0.000 2.459 80 N HA -0.032 4.712 4.740 0.006 0.000 0.181 80 N C 1.205 176.724 175.510 0.014 0.000 1.046 80 N CA 1.290 54.344 53.050 0.008 0.000 0.904 80 N CB 0.103 38.593 38.487 0.005 0.000 0.964 80 N HN 0.714 nan 8.380 nan 0.000 0.444 81 T N -3.369 111.199 114.554 0.023 0.000 2.865 81 T HA 0.404 4.758 4.350 0.006 0.000 0.294 81 T C 0.761 175.472 174.700 0.019 0.000 1.119 81 T CA -0.706 61.407 62.100 0.022 0.000 1.007 81 T CB 2.056 70.941 68.868 0.029 0.000 1.225 81 T HN -0.314 nan 8.240 nan 0.000 0.515 82 E N 0.116 120.321 120.200 0.009 0.000 2.097 82 E HA -0.089 4.265 4.350 0.006 0.000 0.196 82 E C 1.846 178.433 176.600 -0.021 0.000 1.000 82 E CA 1.575 57.973 56.400 -0.004 0.000 0.804 82 E CB -0.223 29.472 29.700 -0.009 0.000 0.740 82 E HN 0.638 nan 8.360 nan 0.000 0.454 83 M N -0.151 119.442 119.600 -0.013 0.000 2.288 83 M HA -0.098 4.386 4.480 0.006 0.000 0.266 83 M C 1.635 177.926 176.300 -0.014 0.000 1.072 83 M CA 1.080 56.343 55.300 -0.061 0.000 1.132 83 M CB 0.181 32.756 32.600 -0.042 0.000 1.386 83 M HN 0.066 nan 8.290 nan 0.000 0.432 84 E N -0.023 120.246 120.200 0.114 0.000 2.110 84 E HA -0.250 4.104 4.350 0.006 0.000 0.193 84 E C 1.876 178.523 176.600 0.079 0.000 0.988 84 E CA 1.234 57.745 56.400 0.186 0.000 0.804 84 E CB -0.049 29.713 29.700 0.105 0.000 0.745 84 E HN 0.635 nan 8.360 nan 0.000 0.458 85 Q N -0.152 119.662 119.800 0.023 0.000 2.124 85 Q HA -0.176 4.168 4.340 0.006 0.000 0.202 85 Q C 2.394 178.373 176.000 -0.036 0.000 0.977 85 Q CA 1.257 57.065 55.803 0.009 0.000 0.850 85 Q CB -0.274 28.477 28.738 0.022 0.000 0.901 85 Q HN 0.326 nan 8.270 nan 0.000 0.429 86 C N 0.063 119.302 119.300 -0.102 0.000 2.440 86 C HA -0.135 4.329 4.460 0.006 0.000 0.278 86 C C 2.211 177.082 174.990 -0.199 0.000 1.295 86 C CA 0.863 59.776 59.018 -0.175 0.000 1.738 86 C CB -0.702 26.881 27.740 -0.262 0.000 1.987 86 C HN 0.538 nan 8.230 nan 0.000 0.492 87 H N -0.720 118.321 119.070 -0.049 0.000 2.395 87 H HA -0.050 4.511 4.556 0.008 0.000 0.299 87 H C 2.250 177.504 175.328 -0.124 0.000 1.070 87 H CA 1.871 57.880 56.048 -0.064 0.000 1.356 87 H CB -0.030 29.723 29.762 -0.014 0.000 1.401 87 H HN 0.327 nan 8.280 nan 0.000 0.524 88 V N 1.021 120.914 119.914 -0.035 0.000 2.261 88 V HA -0.269 3.855 4.120 0.006 0.000 0.246 88 V C 1.775 177.685 176.094 -0.306 0.000 1.047 88 V CA 2.083 64.251 62.300 -0.220 0.000 1.015 88 V CB -0.318 31.348 31.823 -0.262 0.000 0.642 88 V HN 0.496 nan 8.190 nan 0.000 0.446 89 D N 0.313 120.597 120.400 -0.193 0.000 2.149 89 D HA -0.154 4.490 4.640 0.006 0.000 0.198 89 D C 2.173 178.384 176.300 -0.148 0.000 0.990 89 D CA 1.723 55.629 54.000 -0.157 0.000 0.839 89 D CB -0.327 40.441 40.800 -0.053 0.000 0.948 89 D HN 0.465 nan 8.370 nan 0.000 0.460 90 A N 0.827 123.575 122.820 -0.120 0.000 1.898 90 A HA -0.118 4.206 4.320 0.006 0.000 0.216 90 A C 2.183 179.700 177.584 -0.111 0.000 1.181 90 A CA 0.691 52.672 52.037 -0.095 0.000 0.620 90 A CB -0.370 18.586 19.000 -0.074 0.000 0.819 90 A HN 0.093 nan 8.150 nan 0.000 0.442 91 I N 0.008 120.487 120.570 -0.152 0.000 2.179 91 I HA -0.170 4.004 4.170 0.006 0.000 0.242 91 I C 2.555 178.617 176.117 -0.091 0.000 1.088 91 I CA 1.099 62.301 61.300 -0.163 0.000 1.357 91 I CB -1.329 36.552 38.000 -0.199 0.000 1.051 91 I HN 0.130 nan 8.210 nan 0.000 0.409 92 V N 1.218 121.027 119.914 -0.175 0.000 2.287 92 V HA -0.299 3.824 4.120 0.006 0.000 0.248 92 V C 2.209 178.296 176.094 -0.012 0.000 1.053 92 V CA 2.080 64.280 62.300 -0.166 0.000 1.027 92 V CB -0.694 30.786 31.823 -0.572 0.000 0.646 92 V HN 0.326 nan 8.190 nan 0.000 0.447 93 D N -0.380 119.994 120.400 -0.044 0.000 2.144 93 D HA -0.124 4.520 4.640 0.006 0.000 0.199 93 D C 2.287 178.635 176.300 0.079 0.000 0.984 93 D CA 1.698 55.708 54.000 0.018 0.000 0.834 93 D CB -0.378 40.415 40.800 -0.012 0.000 0.955 93 D HN 0.413 nan 8.370 nan 0.000 0.465 94 T N 0.910 115.502 114.554 0.065 0.000 2.708 94 T HA -0.070 4.284 4.350 0.006 0.000 0.266 94 T C 2.217 177.061 174.700 0.240 0.000 1.037 94 T CA 0.630 62.798 62.100 0.113 0.000 1.146 94 T CB -0.258 68.624 68.868 0.023 0.000 0.865 94 T HN 0.121 nan 8.240 nan 0.000 0.435 95 L N 0.712 122.064 121.223 0.215 0.000 2.056 95 L HA -0.083 4.261 4.340 0.006 0.000 0.207 95 L C 2.487 179.572 176.870 0.358 0.000 1.078 95 L CA 1.265 56.268 54.840 0.271 0.000 0.749 95 L CB -0.501 41.725 42.059 0.279 0.000 0.901 95 L HN 0.186 nan 8.230 nan 0.000 0.433 96 D N -0.091 120.531 120.400 0.371 0.000 2.264 96 D HA -0.184 4.460 4.640 0.006 0.000 0.208 96 D C 1.611 178.054 176.300 0.237 0.000 0.966 96 D CA 0.753 54.958 54.000 0.342 0.000 0.864 96 D CB 0.032 41.000 40.800 0.281 0.000 0.933 96 D HN 0.179 nan 8.370 nan 0.000 0.499 97 D N -1.006 119.520 120.400 0.211 0.000 2.309 97 D HA -0.134 4.510 4.640 0.006 0.000 0.212 97 D C 0.912 177.166 176.300 -0.077 0.000 0.968 97 D CA 0.607 54.635 54.000 0.047 0.000 0.882 97 D CB -0.072 40.713 40.800 -0.025 0.000 0.918 97 D HN 0.369 nan 8.370 nan 0.000 0.503 98 F N -0.761 119.242 119.950 0.089 0.000 2.678 98 F HA 0.174 4.705 4.527 0.006 0.000 0.305 98 F C 1.163 177.076 175.800 0.189 0.000 1.090 98 F CA -0.174 57.874 58.000 0.080 0.000 1.272 98 F CB 0.210 39.226 39.000 0.026 0.000 1.060 98 F HN -0.210 nan 8.300 nan 0.000 0.576 110 D N 1.457 121.879 120.400 0.035 0.000 2.092 110 D HA -0.121 4.522 4.640 0.006 0.000 0.193 110 D C 1.934 178.263 176.300 0.047 0.000 0.994 110 D CA 1.682 55.706 54.000 0.041 0.000 0.828 110 D CB -0.054 40.766 40.800 0.034 0.000 0.963 110 D HN 0.057 nan 8.370 nan 0.000 0.450 111 V N 1.220 121.159 119.914 0.042 0.000 2.255 111 V HA -0.269 3.854 4.120 0.006 0.000 0.247 111 V C 2.336 178.462 176.094 0.054 0.000 1.051 111 V CA 1.848 64.174 62.300 0.044 0.000 1.018 111 V CB -0.422 31.422 31.823 0.036 0.000 0.641 111 V HN 0.191 nan 8.190 nan 0.000 0.445 112 K N -0.163 120.267 120.400 0.050 0.000 2.097 112 K HA -0.202 4.122 4.320 0.006 0.000 0.205 112 K C 2.237 178.888 176.600 0.085 0.000 1.050 112 K CA 1.608 57.928 56.287 0.056 0.000 0.938 112 K CB -0.188 32.331 32.500 0.032 0.000 0.718 112 K HN 0.557 nan 8.250 nan 0.000 0.442 113 E N 1.040 121.289 120.200 0.082 0.000 2.106 113 E HA -0.261 4.093 4.350 0.006 0.000 0.192 113 E C 2.202 178.889 176.600 0.145 0.000 0.984 113 E CA 1.082 57.555 56.400 0.121 0.000 0.806 113 E CB 0.165 29.926 29.700 0.102 0.000 0.750 113 E HN 0.134 nan 8.360 nan 0.000 0.458 114 Q N 0.438 120.300 119.800 0.104 0.000 2.050 114 Q HA -0.131 4.213 4.340 0.006 0.000 0.202 114 Q C 2.049 178.106 176.000 0.095 0.000 0.980 114 Q CA 1.906 57.763 55.803 0.090 0.000 0.840 114 Q CB -0.172 28.607 28.738 0.069 0.000 0.898 114 Q HN 0.337 nan 8.270 nan 0.000 0.424 115 M N -1.037 118.623 119.600 0.100 0.000 2.108 115 M HA -0.141 4.343 4.480 0.006 0.000 0.261 115 M C 1.755 178.118 176.300 0.106 0.000 1.066 115 M CA 1.475 56.832 55.300 0.094 0.000 1.107 115 M CB -0.343 32.308 32.600 0.085 0.000 1.356 115 M HN 0.266 nan 8.290 nan 0.000 0.406 116 F N 1.467 121.404 119.950 -0.022 0.000 2.146 116 F HA -0.169 4.362 4.527 0.006 0.000 0.298 116 F C 2.109 177.878 175.800 -0.051 0.000 1.096 116 F CA 1.470 59.429 58.000 -0.068 0.000 1.275 116 F CB -0.357 38.567 39.000 -0.126 0.000 1.008 116 F HN 0.151 nan 8.300 nan 0.000 0.480 117 N N 0.587 119.306 118.700 0.032 0.000 2.223 117 N HA -0.153 4.591 4.740 0.006 0.000 0.185 117 N C 1.706 177.158 175.510 -0.098 0.000 1.016 117 N CA 1.470 54.501 53.050 -0.032 0.000 0.863 117 N CB -0.360 38.163 38.487 0.060 0.000 0.983 117 N HN 0.499 nan 8.380 nan 0.000 0.429 118 E N 0.654 120.829 120.200 -0.042 0.000 2.107 118 E HA -0.049 4.304 4.350 0.006 0.000 0.191 118 E C 2.007 178.618 176.600 0.018 0.000 0.982 118 E CA 0.193 56.588 56.400 -0.007 0.000 0.809 118 E CB -0.058 29.737 29.700 0.158 0.000 0.756 118 E HN 0.239 nan 8.360 nan 0.000 0.459 119 L N 1.015 122.202 121.223 -0.061 0.000 2.042 119 L HA -0.196 4.148 4.340 0.006 0.000 0.210 119 L C 2.081 178.888 176.870 -0.104 0.000 1.076 119 L CA 1.208 55.975 54.840 -0.121 0.000 0.749 119 L CB -0.023 41.868 42.059 -0.280 0.000 0.893 119 L HN 0.198 nan 8.230 nan 0.000 0.432 120 L N -1.570 119.517 121.223 -0.227 0.000 2.418 120 L HA -0.094 4.250 4.340 0.006 0.000 0.218 120 L C 2.286 179.110 176.870 -0.078 0.000 1.125 120 L CA 0.650 55.408 54.840 -0.138 0.000 0.835 120 L CB -0.598 41.295 42.059 -0.276 0.000 0.953 120 L HN 0.235 nan 8.230 nan 0.000 0.454 121 T N -1.115 113.344 114.554 -0.158 0.000 2.770 121 T HA -0.102 4.252 4.350 0.006 0.000 0.258 121 T C 1.611 176.188 174.700 -0.205 0.000 1.039 121 T CA 1.284 63.227 62.100 -0.260 0.000 1.143 121 T CB -0.142 68.437 68.868 -0.482 0.000 0.866 121 T HN 0.195 nan 8.240 nan 0.000 0.428 122 Y N 1.361 121.703 120.300 0.070 0.000 2.475 122 Y HA 0.214 4.768 4.550 0.006 0.000 0.289 122 Y C 2.005 178.058 175.900 0.255 0.000 1.121 122 Y CA 0.301 58.482 58.100 0.136 0.000 1.257 122 Y CB -0.343 38.166 38.460 0.081 0.000 1.026 122 Y HN 0.278 nan 8.280 nan 0.000 0.555 123 N N -1.056 117.856 118.700 0.353 0.000 2.516 123 N HA 0.137 4.881 4.740 0.006 0.000 0.197 123 N C 1.893 177.657 175.510 0.423 0.000 1.064 123 N CA 0.585 53.893 53.050 0.429 0.000 0.866 123 N CB -0.162 38.538 38.487 0.355 0.000 1.255 123 N HN 0.138 nan 8.380 nan 0.000 0.447 124 A N 2.092 125.101 122.820 0.314 0.000 1.873 124 A HA -0.064 4.260 4.320 0.006 0.000 0.218 124 A C -0.361 177.188 177.584 -0.058 0.000 1.193 124 A CA 1.666 53.704 52.037 0.001 0.000 0.629 124 A CB -1.514 17.474 19.000 -0.021 0.000 0.826 124 A HN 0.145 nan 8.150 nan 0.000 0.447 125 P HA -0.148 nan 4.420 nan 0.000 0.215 125 P C 0.770 177.995 177.300 -0.125 0.000 1.153 125 P CA 1.683 64.732 63.100 -0.084 0.000 0.853 125 P CB -0.241 31.372 31.700 -0.146 0.000 0.788 126 H N -1.616 117.476 119.070 0.036 0.000 2.387 126 H HA -0.082 4.478 4.556 0.006 0.000 0.299 126 H C 1.846 177.156 175.328 -0.029 0.000 1.090 126 H CA 0.843 56.908 56.048 0.029 0.000 1.332 126 H CB -0.780 29.023 29.762 0.069 0.000 1.386 126 H HN 0.009 nan 8.280 nan 0.000 0.516 127 L N -0.105 121.137 121.223 0.032 0.000 2.046 127 L HA -0.180 4.164 4.340 0.006 0.000 0.208 127 L C 1.829 178.569 176.870 -0.216 0.000 1.077 127 L CA 1.539 56.297 54.840 -0.137 0.000 0.747 127 L CB -0.367 41.411 42.059 -0.467 0.000 0.896 127 L HN 0.216 nan 8.230 nan 0.000 0.432 128 M N -0.883 118.569 119.600 -0.247 0.000 2.080 128 M HA -0.220 4.264 4.480 0.006 0.000 0.260 128 M C 2.379 178.357 176.300 -0.536 0.000 1.068 128 M CA 1.867 56.913 55.300 -0.425 0.000 1.109 128 M CB -1.482 30.853 32.600 -0.442 0.000 1.342 128 M HN 0.416 nan 8.290 nan 0.000 0.405 129 Q N 0.954 120.576 119.800 -0.297 0.000 2.050 129 Q HA -0.168 4.176 4.340 0.006 0.000 0.202 129 Q C 1.504 177.454 176.000 -0.083 0.000 0.980 129 Q CA 1.955 57.692 55.803 -0.109 0.000 0.840 129 Q CB -0.313 28.447 28.738 0.037 0.000 0.898 129 Q HN 0.411 nan 8.270 nan 0.000 0.424 130 D N -0.453 119.907 120.400 -0.067 0.000 2.097 130 D HA -0.150 4.494 4.640 0.006 0.000 0.195 130 D C 1.770 178.026 176.300 -0.073 0.000 0.989 130 D CA 0.973 54.947 54.000 -0.042 0.000 0.827 130 D CB -0.260 40.523 40.800 -0.029 0.000 0.966 130 D HN 0.239 nan 8.370 nan 0.000 0.456 131 L N 0.968 122.087 121.223 -0.174 0.000 2.093 131 L HA -0.134 4.210 4.340 0.006 0.000 0.208 131 L C 1.802 178.564 176.870 -0.180 0.000 1.085 131 L CA 1.588 56.289 54.840 -0.231 0.000 0.755 131 L CB -0.436 41.357 42.059 -0.444 0.000 0.904 131 L HN -0.071 nan 8.230 nan 0.000 0.435 132 D N -1.523 118.749 120.400 -0.212 0.000 2.117 132 D HA -0.168 4.476 4.640 0.006 0.000 0.197 132 D C 1.858 178.124 176.300 -0.056 0.000 0.987 132 D CA 1.697 55.618 54.000 -0.132 0.000 0.829 132 D CB 0.183 40.934 40.800 -0.081 0.000 0.961 132 D HN 0.314 nan 8.370 nan 0.000 0.460 133 T N -0.574 113.963 114.554 -0.028 0.000 2.746 133 T HA -0.185 4.169 4.350 0.006 0.000 0.267 133 T C 1.734 176.428 174.700 -0.010 0.000 1.039 133 T CA 1.183 63.278 62.100 -0.008 0.000 1.142 133 T CB -0.604 68.271 68.868 0.012 0.000 0.866 133 T HN 0.282 nan 8.240 nan 0.000 0.444 134 Y N 1.644 121.881 120.300 -0.106 0.000 2.181 134 Y HA 0.002 4.555 4.550 0.006 0.000 0.288 134 Y C 1.856 177.686 175.900 -0.117 0.000 1.146 134 Y CA 1.044 59.078 58.100 -0.110 0.000 1.164 134 Y CB -0.471 37.913 38.460 -0.125 0.000 0.982 134 Y HN 0.110 nan 8.280 nan 0.000 0.515 135 L N 0.509 121.651 121.223 -0.134 0.000 2.549 135 L HA 0.008 4.352 4.340 0.006 0.000 0.229 135 L C 1.388 178.140 176.870 -0.197 0.000 1.158 135 L CA 0.249 54.969 54.840 -0.201 0.000 0.842 135 L CB -1.048 40.931 42.059 -0.133 0.000 0.952 135 L HN 0.320 nan 8.230 nan 0.000 0.452 136 G N -0.366 108.334 108.800 -0.168 0.000 2.150 136 G HA2 0.238 4.202 3.960 0.006 0.000 0.250 136 G HA3 0.238 4.202 3.960 0.006 0.000 0.250 136 G C 1.167 175.976 174.900 -0.151 0.000 1.179 136 G CA 0.293 45.315 45.100 -0.131 0.000 0.934 136 G HN 0.473 nan 8.290 nan 0.000 0.453 137 G N 2.193 110.921 108.800 -0.121 0.000 2.184 137 G HA2 -0.295 3.669 3.960 0.006 0.000 0.264 137 G HA3 -0.295 3.669 3.960 0.006 0.000 0.264 137 G C 0.670 175.494 174.900 -0.128 0.000 0.975 137 G CA 0.671 45.704 45.100 -0.113 0.000 0.642 137 G HN 0.900 nan 8.290 nan 0.000 0.536 138 R N -0.149 120.256 120.500 -0.159 0.000 2.536 138 R HA 0.567 4.911 4.340 0.006 0.000 0.279 138 R C 1.012 177.212 176.300 -0.165 0.000 1.001 138 R CA -0.172 55.834 56.100 -0.156 0.000 1.027 138 R CB 1.334 31.514 30.300 -0.200 0.000 1.096 138 R HN 0.311 nan 8.270 nan 0.000 0.502 139 E N 1.395 121.489 120.200 -0.177 0.000 2.079 139 E HA 0.016 4.369 4.350 0.006 0.000 0.191 139 E C -0.443 175.841 176.600 -0.527 0.000 0.961 139 E CA 0.613 56.785 56.400 -0.380 0.000 0.823 139 E CB 0.341 29.815 29.700 -0.378 0.000 0.789 139 E HN 0.397 nan 8.360 nan 0.000 0.459 140 W N -0.355 120.934 121.300 -0.019 0.000 2.820 140 W HA 0.365 5.030 4.660 0.009 0.000 0.350 140 W C 0.868 177.378 176.519 -0.016 0.000 1.116 140 W CA -0.814 56.530 57.345 -0.002 0.000 1.146 140 W CB 0.642 30.102 29.460 -0.001 0.000 1.433 140 W HN -0.093 nan 8.180 nan 0.000 0.561 141 L N 1.069 122.457 121.223 0.275 0.000 2.042 141 L HA -0.104 4.240 4.340 0.006 0.000 0.210 141 L C 0.313 177.316 176.870 0.222 0.000 1.076 141 L CA 1.472 56.450 54.840 0.230 0.000 0.749 141 L CB -0.413 41.743 42.059 0.163 0.000 0.893 141 L HN 0.271 nan 8.230 nan 0.000 0.432 142 I N -1.127 119.530 120.570 0.145 0.000 2.466 142 I HA 0.526 4.700 4.170 0.006 0.000 0.289 142 I C 0.634 176.788 176.117 0.060 0.000 1.026 142 I CA -0.063 61.287 61.300 0.083 0.000 1.078 142 I CB 1.409 39.436 38.000 0.045 0.000 1.249 142 I HN 0.180 nan 8.210 nan 0.000 0.429 143 G N 5.177 113.997 108.800 0.032 0.000 2.569 143 G HA2 -0.301 3.663 3.960 0.006 0.000 0.259 143 G HA3 -0.301 3.663 3.960 0.006 0.000 0.259 143 G C 0.278 175.225 174.900 0.079 0.000 1.263 143 G CA 0.430 45.549 45.100 0.032 0.000 0.928 143 G HN 0.947 nan 8.290 nan 0.000 0.572 144 N N 0.202 118.951 118.700 0.081 0.000 2.214 144 N HA 0.352 5.096 4.740 0.006 0.000 0.214 144 N C 0.496 176.136 175.510 0.215 0.000 1.132 144 N CA 1.069 54.208 53.050 0.147 0.000 0.856 144 N CB 0.326 38.867 38.487 0.089 0.000 1.020 144 N HN 1.586 nan 8.380 nan 0.000 0.509 145 S N -1.891 113.844 115.700 0.059 0.000 2.671 145 S HA 0.460 4.934 4.470 0.006 0.000 0.277 145 S C -0.771 173.339 174.600 -0.817 0.000 1.165 145 S CA -0.838 57.189 58.200 -0.288 0.000 0.822 145 S CB 1.473 64.566 63.200 -0.177 0.000 1.150 145 S HN -0.060 nan 8.310 nan 0.000 0.479 146 V N 2.370 121.439 119.914 -1.408 0.000 2.740 146 V HA 0.566 4.690 4.120 0.006 0.000 0.303 146 V C 0.340 176.009 176.094 -0.708 0.000 1.054 146 V CA 1.229 62.713 62.300 -1.360 0.000 1.106 146 V CB 0.661 31.586 31.823 -1.496 0.000 0.957 146 V HN 1.362 nan 8.190 nan 0.000 0.486 147 T N 4.053 118.281 114.554 -0.544 0.000 2.864 147 T HA 0.381 4.735 4.350 0.006 0.000 0.289 147 T C 0.682 175.087 174.700 -0.491 0.000 1.082 147 T CA -0.182 61.672 62.100 -0.411 0.000 1.009 147 T CB 1.360 70.081 68.868 -0.246 0.000 1.234 147 T HN 0.888 nan 8.240 nan 0.000 0.526 148 W N 0.299 121.304 121.300 -0.492 0.000 2.699 148 W HA 0.232 4.894 4.660 0.003 0.000 0.249 148 W C 1.423 177.895 176.519 -0.079 0.000 1.280 148 W CA 0.479 57.583 57.345 -0.402 0.000 1.345 148 W CB -1.551 27.752 29.460 -0.261 0.000 1.128 148 W HN 0.806 nan 8.180 nan 0.000 0.642 149 A N 1.860 124.400 122.820 -0.467 0.000 1.898 149 A HA -0.212 4.112 4.320 0.006 0.000 0.216 149 A C 1.860 179.491 177.584 0.079 0.000 1.181 149 A CA 1.949 53.808 52.037 -0.296 0.000 0.620 149 A CB -0.871 17.944 19.000 -0.310 0.000 0.819 149 A HN 0.159 nan 8.150 nan 0.000 0.442 150 D N -0.687 119.781 120.400 0.114 0.000 2.117 150 D HA -0.126 4.517 4.640 0.006 0.000 0.197 150 D C 1.643 178.264 176.300 0.534 0.000 0.987 150 D CA 1.069 55.282 54.000 0.355 0.000 0.829 150 D CB -0.348 40.675 40.800 0.372 0.000 0.961 150 D HN 0.386 nan 8.370 nan 0.000 0.460 151 F N 0.374 120.471 119.950 0.245 0.000 2.134 151 F HA -0.169 4.363 4.527 0.008 0.000 0.299 151 F C 2.364 178.282 175.800 0.196 0.000 1.097 151 F CA 0.352 58.523 58.000 0.286 0.000 1.264 151 F CB -1.246 37.938 39.000 0.307 0.000 1.001 151 F HN 0.008 nan 8.300 nan 0.000 0.479 152 Y N -0.623 119.838 120.300 0.268 0.000 2.293 152 Y HA -0.235 4.321 4.550 0.009 0.000 0.291 152 Y C 2.474 178.460 175.900 0.144 0.000 1.137 152 Y CA 1.170 59.346 58.100 0.127 0.000 1.202 152 Y CB -0.647 37.849 38.460 0.060 0.000 0.990 152 Y HN 0.249 nan 8.280 nan 0.000 0.537 153 W N 0.954 122.311 121.300 0.095 0.000 2.354 153 W HA -0.221 4.442 4.660 0.005 0.000 0.315 153 W C 2.050 178.574 176.519 0.008 0.000 1.206 153 W CA 1.918 59.277 57.345 0.023 0.000 1.290 153 W CB -0.326 29.174 29.460 0.068 0.000 1.152 153 W HN 0.075 nan 8.180 nan 0.000 0.489 154 E N 1.134 121.220 120.200 -0.190 0.000 2.085 154 E HA -0.241 4.112 4.350 0.006 0.000 0.194 154 E C 2.125 178.536 176.600 -0.315 0.000 0.994 154 E CA 1.976 58.199 56.400 -0.295 0.000 0.801 154 E CB -0.666 29.093 29.700 0.098 0.000 0.743 154 E HN 0.442 nan 8.360 nan 0.000 0.453 155 I N 0.068 120.469 120.570 -0.282 0.000 2.163 155 I HA -0.325 3.848 4.170 0.006 0.000 0.240 155 I C 2.768 178.667 176.117 -0.364 0.000 1.081 155 I CA 0.891 61.984 61.300 -0.345 0.000 1.353 155 I CB -0.335 37.392 38.000 -0.456 0.000 1.054 155 I HN 0.185 nan 8.210 nan 0.000 0.407 156 C N 0.595 119.610 119.300 -0.476 0.000 2.429 156 C HA -0.145 4.319 4.460 0.006 0.000 0.277 156 C C 3.326 178.106 174.990 -0.350 0.000 1.262 156 C CA 1.384 60.167 59.018 -0.390 0.000 1.733 156 C CB -1.136 26.379 27.740 -0.376 0.000 2.010 156 C HN 0.652 nan 8.230 nan 0.000 0.483 157 S N 0.530 115.849 115.700 -0.635 0.000 2.382 157 S HA -0.193 4.281 4.470 0.006 0.000 0.228 157 S C 1.561 175.954 174.600 -0.345 0.000 1.027 157 S CA 2.183 59.966 58.200 -0.696 0.000 0.991 157 S CB -1.103 61.247 63.200 -1.417 0.000 0.823 157 S HN 0.625 nan 8.310 nan 0.000 0.469 158 T N 2.109 116.489 114.554 -0.290 0.000 2.684 158 T HA -0.101 4.253 4.350 0.006 0.000 0.267 158 T C 1.986 176.649 174.700 -0.062 0.000 1.036 158 T CA 2.056 64.070 62.100 -0.143 0.000 1.148 158 T CB -0.982 67.825 68.868 -0.103 0.000 0.863 158 T HN 0.576 nan 8.240 nan 0.000 0.436 159 T N 2.031 116.561 114.554 -0.039 0.000 2.812 159 T HA 0.115 4.469 4.350 0.006 0.000 0.264 159 T C 2.000 176.836 174.700 0.227 0.000 1.042 159 T CA 0.718 62.875 62.100 0.095 0.000 1.140 159 T CB -0.385 68.546 68.868 0.104 0.000 0.870 159 T HN 0.235 nan 8.240 nan 0.000 0.445 160 L N 0.612 121.913 121.223 0.128 0.000 2.083 160 L HA -0.041 4.303 4.340 0.006 0.000 0.209 160 L C 2.337 179.303 176.870 0.160 0.000 1.083 160 L CA 1.019 55.962 54.840 0.171 0.000 0.752 160 L CB -0.597 41.481 42.059 0.032 0.000 0.899 160 L HN 0.251 nan 8.230 nan 0.000 0.433 161 L N -1.124 120.133 121.223 0.057 0.000 2.265 161 L HA -0.175 4.169 4.340 0.006 0.000 0.215 161 L C 2.380 179.272 176.870 0.037 0.000 1.117 161 L CA 0.483 55.343 54.840 0.033 0.000 0.782 161 L CB -0.371 41.678 42.059 -0.017 0.000 0.914 161 L HN 0.078 nan 8.230 nan 0.000 0.441 162 V N -0.820 119.120 119.914 0.045 0.000 2.323 162 V HA -0.248 3.876 4.120 0.006 0.000 0.244 162 V C 2.088 178.113 176.094 -0.116 0.000 1.041 162 V CA 1.839 64.093 62.300 -0.077 0.000 1.025 162 V CB -0.487 31.232 31.823 -0.174 0.000 0.656 162 V HN 0.248 nan 8.190 nan 0.000 0.451 163 F N 0.113 120.097 119.950 0.057 0.000 2.293 163 F HA 0.100 4.631 4.527 0.007 0.000 0.297 163 F C 1.494 177.317 175.800 0.038 0.000 1.089 163 F CA 1.079 59.126 58.000 0.079 0.000 1.377 163 F CB 0.180 39.281 39.000 0.168 0.000 1.051 163 F HN 0.020 nan 8.300 nan 0.000 0.511 164 K N 0.217 120.734 120.400 0.195 0.000 2.701 164 K HA 0.234 4.558 4.320 0.006 0.000 0.212 164 K C -2.406 174.229 176.600 0.058 0.000 1.035 164 K CA -1.653 54.694 56.287 0.100 0.000 1.048 164 K CB 1.151 33.698 32.500 0.079 0.000 1.234 164 K HN -0.214 nan 8.250 nan 0.000 0.540 165 P HA -0.211 nan 4.420 nan 0.000 0.217 165 P C 0.298 177.609 177.300 0.018 0.000 1.148 165 P CA 1.393 64.503 63.100 0.016 0.000 0.834 165 P CB 0.162 31.864 31.700 0.003 0.000 0.783 166 D N -1.710 118.703 120.400 0.021 0.000 2.342 166 D HA -0.015 4.629 4.640 0.006 0.000 0.221 166 D C 1.591 177.915 176.300 0.039 0.000 1.101 166 D CA -0.249 53.764 54.000 0.020 0.000 0.837 166 D CB -1.024 39.781 40.800 0.008 0.000 0.938 166 D HN 0.020 nan 8.370 nan 0.000 0.508 167 L N 0.132 121.386 121.223 0.052 0.000 2.034 167 L HA -0.155 4.189 4.340 0.006 0.000 0.217 167 L C 1.596 178.557 176.870 0.152 0.000 1.077 167 L CA 1.841 56.729 54.840 0.080 0.000 0.769 167 L CB -0.174 41.924 42.059 0.064 0.000 0.890 167 L HN 0.178 nan 8.230 nan 0.000 0.435 168 L N -1.202 120.104 121.223 0.138 0.000 2.769 168 L HA 0.136 4.480 4.340 0.006 0.000 0.240 168 L C 1.217 178.151 176.870 0.106 0.000 1.163 168 L CA -0.345 54.613 54.840 0.196 0.000 0.962 168 L CB -0.363 41.810 42.059 0.189 0.000 1.258 168 L HN 0.108 nan 8.230 nan 0.000 0.513 169 D N 0.979 121.407 120.400 0.046 0.000 2.182 169 D HA -0.151 4.492 4.640 0.006 0.000 0.201 169 D C 1.313 177.574 176.300 -0.065 0.000 0.986 169 D CA 1.260 55.256 54.000 -0.007 0.000 0.847 169 D CB 0.059 40.850 40.800 -0.015 0.000 0.942 169 D HN 0.262 nan 8.370 nan 0.000 0.467 170 N N -0.071 118.528 118.700 -0.168 0.000 2.214 170 N HA -0.011 4.733 4.740 0.006 0.000 0.214 170 N C -0.326 174.873 175.510 -0.518 0.000 1.132 170 N CA 0.069 52.913 53.050 -0.344 0.000 0.856 170 N CB 0.465 38.693 38.487 -0.431 0.000 1.020 170 N HN 0.303 nan 8.380 nan 0.000 0.509 171 H N -0.082 118.995 119.070 0.011 0.000 2.336 171 H HA 0.234 4.794 4.556 0.007 0.000 0.230 171 H C -1.590 173.753 175.328 0.025 0.000 1.426 171 H CA -1.362 54.694 56.048 0.013 0.000 1.359 171 H CB 1.325 31.099 29.762 0.021 0.000 1.555 171 H HN 0.020 nan 8.280 nan 0.000 0.512 172 P HA -0.157 nan 4.420 nan 0.000 0.217 172 P C 1.632 178.969 177.300 0.061 0.000 1.148 172 P CA 1.019 64.154 63.100 0.058 0.000 0.828 172 P CB 0.410 32.122 31.700 0.020 0.000 0.783 173 R N -0.603 119.928 120.500 0.052 0.000 2.120 173 R HA -0.014 4.330 4.340 0.006 0.000 0.234 173 R C 2.416 178.733 176.300 0.029 0.000 1.123 173 R CA 1.000 57.109 56.100 0.014 0.000 0.975 173 R CB -0.760 29.528 30.300 -0.019 0.000 0.866 173 R HN 0.298 nan 8.270 nan 0.000 0.446 174 L N -0.036 121.234 121.223 0.078 0.000 2.179 174 L HA -0.088 4.256 4.340 0.006 0.000 0.208 174 L C 2.322 179.403 176.870 0.351 0.000 1.096 174 L CA 0.590 55.527 54.840 0.162 0.000 0.779 174 L CB -0.305 41.857 42.059 0.171 0.000 0.922 174 L HN -0.024 nan 8.230 nan 0.000 0.443 175 V N -0.433 119.616 119.914 0.226 0.000 2.358 175 V HA -0.257 3.866 4.120 0.006 0.000 0.246 175 V C 2.575 178.753 176.094 0.139 0.000 1.047 175 V CA 2.279 64.683 62.300 0.173 0.000 1.035 175 V CB -0.782 31.106 31.823 0.108 0.000 0.658 175 V HN 0.454 nan 8.190 nan 0.000 0.452 176 T N 0.631 115.242 114.554 0.094 0.000 2.684 176 T HA -0.225 4.128 4.350 0.006 0.000 0.267 176 T C 1.890 176.623 174.700 0.055 0.000 1.036 176 T CA 1.968 64.094 62.100 0.042 0.000 1.148 176 T CB -0.372 68.490 68.868 -0.009 0.000 0.863 176 T HN 0.295 nan 8.240 nan 0.000 0.436 177 L N 0.967 122.257 121.223 0.111 0.000 2.093 177 L HA 0.055 4.399 4.340 0.006 0.000 0.208 177 L C 2.442 179.497 176.870 0.309 0.000 1.085 177 L CA 1.577 56.518 54.840 0.168 0.000 0.755 177 L CB -0.446 41.721 42.059 0.179 0.000 0.904 177 L HN 0.071 nan 8.230 nan 0.000 0.435 178 R N -0.462 120.239 120.500 0.335 0.000 2.073 178 R HA -0.163 4.180 4.340 0.006 0.000 0.234 178 R C 2.268 178.658 176.300 0.151 0.000 1.134 178 R CA 1.792 58.011 56.100 0.199 0.000 0.952 178 R CB -0.288 30.063 30.300 0.086 0.000 0.850 178 R HN 0.370 nan 8.270 nan 0.000 0.433 179 K N 0.692 121.163 120.400 0.119 0.000 2.032 179 K HA -0.163 4.161 4.320 0.006 0.000 0.209 179 K C 2.053 178.716 176.600 0.104 0.000 1.048 179 K CA 1.465 57.803 56.287 0.086 0.000 0.927 179 K CB -0.070 32.464 32.500 0.055 0.000 0.712 179 K HN 0.138 nan 8.250 nan 0.000 0.441 180 K N 0.579 121.037 120.400 0.095 0.000 2.063 180 K HA -0.122 4.202 4.320 0.006 0.000 0.208 180 K C 2.125 178.916 176.600 0.318 0.000 1.048 180 K CA 1.289 57.640 56.287 0.106 0.000 0.928 180 K CB -0.150 32.254 32.500 -0.160 0.000 0.713 180 K HN -0.050 nan 8.250 nan 0.000 0.442 181 V N 1.752 121.893 119.914 0.379 0.000 2.307 181 V HA -0.248 3.876 4.120 0.006 0.000 0.245 181 V C 2.109 178.350 176.094 0.244 0.000 1.045 181 V CA 1.690 64.254 62.300 0.442 0.000 1.024 181 V CB -0.471 31.637 31.823 0.474 0.000 0.651 181 V HN 0.352 nan 8.190 nan 0.000 0.449 182 Q N -0.098 119.801 119.800 0.166 0.000 2.291 182 Q HA -0.081 4.263 4.340 0.006 0.000 0.206 182 Q C 2.118 178.167 176.000 0.081 0.000 0.976 182 Q CA 1.411 57.263 55.803 0.081 0.000 0.875 182 Q CB -0.308 28.468 28.738 0.063 0.000 0.927 182 Q HN 0.674 nan 8.270 nan 0.000 0.450 183 A N 0.507 123.403 122.820 0.126 0.000 2.218 183 A HA 0.090 4.414 4.320 0.006 0.000 0.209 183 A C 0.848 178.520 177.584 0.147 0.000 1.168 183 A CA -0.159 51.949 52.037 0.118 0.000 0.804 183 A CB -0.029 19.041 19.000 0.117 0.000 0.834 183 A HN 0.207 nan 8.150 nan 0.000 0.482 184 I N 1.024 121.710 120.570 0.193 0.000 2.587 184 I HA 0.042 4.216 4.170 0.006 0.000 0.284 184 I C -1.460 174.743 176.117 0.143 0.000 1.134 184 I CA -1.439 59.995 61.300 0.222 0.000 1.410 184 I CB 1.064 39.258 38.000 0.324 0.000 1.392 184 I HN 0.079 nan 8.210 nan 0.000 0.545 185 P HA -0.276 nan 4.420 nan 0.000 0.215 185 P C 1.478 178.819 177.300 0.067 0.000 1.163 185 P CA 1.650 64.796 63.100 0.076 0.000 0.894 185 P CB 0.198 31.935 31.700 0.062 0.000 0.791 186 A N -0.922 121.944 122.820 0.076 0.000 1.948 186 A HA -0.191 4.133 4.320 0.006 0.000 0.220 186 A C 2.327 179.952 177.584 0.068 0.000 1.177 186 A CA 2.095 54.174 52.037 0.070 0.000 0.636 186 A CB -1.701 17.332 19.000 0.054 0.000 0.815 186 A HN 0.077 nan 8.150 nan 0.000 0.449 187 V N -0.558 119.372 119.914 0.026 0.000 2.346 187 V HA -0.134 3.990 4.120 0.006 0.000 0.244 187 V C 3.031 179.073 176.094 -0.086 0.000 1.037 187 V CA 1.630 63.845 62.300 -0.142 0.000 1.029 187 V CB -1.200 30.454 31.823 -0.282 0.000 0.663 187 V HN 0.603 nan 8.190 nan 0.000 0.454 188 A N 0.658 123.464 122.820 -0.022 0.000 1.908 188 A HA -0.251 4.072 4.320 0.006 0.000 0.218 188 A C 2.066 179.641 177.584 -0.015 0.000 1.181 188 A CA 2.172 54.199 52.037 -0.017 0.000 0.627 188 A CB -0.686 18.323 19.000 0.014 0.000 0.818 188 A HN 0.589 nan 8.150 nan 0.000 0.445 189 N N -1.051 117.664 118.700 0.025 0.000 2.142 189 N HA -0.161 4.582 4.740 0.006 0.000 0.186 189 N C 1.607 177.160 175.510 0.072 0.000 1.023 189 N CA 1.370 54.446 53.050 0.043 0.000 0.852 189 N CB -0.513 38.014 38.487 0.067 0.000 0.998 189 N HN 0.857 nan 8.380 nan 0.000 0.424 190 W N 2.005 123.267 121.300 -0.064 0.000 2.381 190 W HA -0.049 4.617 4.660 0.009 0.000 0.301 190 W C 1.631 178.121 176.519 -0.048 0.000 1.205 190 W CA 0.635 57.950 57.345 -0.049 0.000 1.285 190 W CB -0.307 29.105 29.460 -0.081 0.000 1.133 190 W HN -0.050 nan 8.180 nan 0.000 0.521 191 I N 1.398 121.782 120.570 -0.309 0.000 2.208 191 I HA -0.366 3.808 4.170 0.006 0.000 0.245 191 I C 2.468 178.400 176.117 -0.309 0.000 1.097 191 I CA 1.654 62.747 61.300 -0.345 0.000 1.363 191 I CB -0.529 37.377 38.000 -0.156 0.000 1.051 191 I HN -0.072 nan 8.210 nan 0.000 0.413 192 K N 0.596 120.873 120.400 -0.205 0.000 2.097 192 K HA -0.157 4.167 4.320 0.006 0.000 0.205 192 K C 2.150 178.634 176.600 -0.194 0.000 1.050 192 K CA 1.265 57.459 56.287 -0.155 0.000 0.938 192 K CB -0.111 32.338 32.500 -0.084 0.000 0.718 192 K HN 0.436 nan 8.250 nan 0.000 0.442 193 R N 1.706 122.054 120.500 -0.253 0.000 2.254 193 R HA 0.022 4.366 4.340 0.006 0.000 0.195 193 R C 0.555 176.627 176.300 -0.379 0.000 0.957 193 R CA -0.067 55.896 56.100 -0.228 0.000 1.024 193 R CB -0.140 30.106 30.300 -0.089 0.000 0.952 193 R HN 0.017 nan 8.270 nan 0.000 0.484 194 R N 1.895 121.950 120.500 -0.742 0.000 2.643 194 R HA 0.287 4.631 4.340 0.006 0.000 0.270 194 R C -2.289 173.810 176.300 -0.335 0.000 1.061 194 R CA -1.701 53.921 56.100 -0.797 0.000 1.107 194 R CB -0.357 29.206 30.300 -1.229 0.000 0.999 194 R HN -0.086 nan 8.270 nan 0.000 0.460 195 P HA -0.093 nan 4.420 nan 0.000 0.265 195 P C -1.033 176.221 177.300 -0.078 0.000 1.193 195 P CA 0.040 63.092 63.100 -0.081 0.000 0.765 195 P CB 0.554 32.247 31.700 -0.012 0.000 0.823 196 Q N 2.418 122.178 119.800 -0.067 0.000 2.293 196 Q HA 0.293 4.637 4.340 0.006 0.000 0.263 196 Q C -0.471 175.511 176.000 -0.030 0.000 1.002 196 Q CA 0.014 55.784 55.803 -0.055 0.000 0.910 196 Q CB 0.166 28.872 28.738 -0.053 0.000 1.185 196 Q HN 0.587 nan 8.270 nan 0.000 0.401 197 T N 0.151 114.694 114.554 -0.018 0.000 2.883 197 T HA 0.293 4.647 4.350 0.006 0.000 0.296 197 T C 0.405 175.096 174.700 -0.015 0.000 1.117 197 T CA -0.971 61.125 62.100 -0.007 0.000 1.006 197 T CB 1.631 70.514 68.868 0.026 0.000 1.191 197 T HN 0.670 nan 8.240 nan 0.000 0.508 198 K N 0.185 120.569 120.400 -0.028 0.000 2.076 198 K HA 0.209 4.533 4.320 0.006 0.000 0.204 198 K C 0.375 176.959 176.600 -0.026 0.000 1.051 198 K CA 0.607 56.865 56.287 -0.048 0.000 0.949 198 K CB -0.051 32.400 32.500 -0.082 0.000 0.726 198 K HN 0.619 nan 8.250 nan 0.000 0.443 199 L N 0.000 121.224 121.223 0.001 0.000 2.949 199 L HA 0.000 4.344 4.340 0.006 0.000 0.249 199 L CA 0.000 54.869 54.840 0.048 0.000 0.813 199 L CB 0.000 42.091 42.059 0.053 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502