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 1hi5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.190 176.300 -0.183 0.000 1.140 0 M CA 0.000 55.349 55.300 0.082 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 K N 0.745 120.867 120.400 -0.463 0.000 2.292 1 K HA 0.824 5.114 4.320 -0.049 0.000 0.257 1 K C -2.772 173.349 176.600 -0.798 0.000 0.940 1 K CA -1.488 54.139 56.287 -1.100 0.000 0.811 1 K CB 1.598 33.359 32.500 -1.232 0.000 1.120 1 K HN 0.408 nan 8.250 nan 0.000 0.428 2 P HA 0.065 nan 4.420 nan 0.000 0.269 2 P C -2.179 174.963 177.300 -0.264 0.000 1.209 2 P CA -1.283 61.596 63.100 -0.368 0.000 0.776 2 P CB 0.476 32.063 31.700 -0.188 0.000 0.876 3 P HA -0.210 nan 4.420 nan 0.000 0.218 3 P C 1.072 178.255 177.300 -0.196 0.000 1.148 3 P CA 1.462 64.450 63.100 -0.186 0.000 0.822 3 P CB -0.029 31.591 31.700 -0.133 0.000 0.784 4 Q N -0.557 119.094 119.800 -0.249 0.000 2.482 4 Q HA -0.010 4.301 4.340 -0.049 0.000 0.209 4 Q C -0.111 175.598 176.000 -0.485 0.000 0.961 4 Q CA 0.524 56.100 55.803 -0.379 0.000 0.945 4 Q CB -0.542 27.898 28.738 -0.497 0.000 1.012 4 Q HN 0.228 nan 8.270 nan 0.000 0.515 5 F N 1.613 121.404 119.950 -0.265 0.000 2.492 5 F HA 0.361 4.859 4.527 -0.048 0.000 0.327 5 F C 0.807 176.471 175.800 -0.228 0.000 1.079 5 F CA -0.842 57.035 58.000 -0.205 0.000 0.967 5 F CB 1.585 40.481 39.000 -0.173 0.000 1.169 5 F HN -0.135 nan 8.300 nan 0.000 0.472 6 T N -2.759 111.850 114.554 0.092 0.000 2.847 6 T HA 0.126 4.446 4.350 -0.049 0.000 0.279 6 T C 0.715 175.469 174.700 0.089 0.000 0.984 6 T CA -0.551 61.568 62.100 0.032 0.000 0.988 6 T CB 0.762 69.701 68.868 0.118 0.000 1.040 6 T HN 0.654 nan 8.240 nan 0.000 0.528 7 W N 0.320 121.704 121.300 0.140 0.000 2.363 7 W HA 0.073 4.702 4.660 -0.051 0.000 0.296 7 W C 2.833 179.478 176.519 0.209 0.000 1.212 7 W CA 0.803 58.234 57.345 0.144 0.000 1.260 7 W CB -0.596 28.875 29.460 0.018 0.000 1.131 7 W HN 0.905 nan 8.180 nan 0.000 0.530 8 A N -0.019 123.047 122.820 0.411 0.000 1.933 8 A HA -0.252 4.038 4.320 -0.049 0.000 0.218 8 A C 1.851 179.696 177.584 0.435 0.000 1.175 8 A CA 1.708 53.989 52.037 0.405 0.000 0.628 8 A CB -0.760 18.460 19.000 0.367 0.000 0.814 8 A HN 0.419 nan 8.150 nan 0.000 0.444 9 Q N -1.763 118.237 119.800 0.333 0.000 2.119 9 Q HA -0.153 4.157 4.340 -0.049 0.000 0.201 9 Q C 2.005 178.183 176.000 0.297 0.000 0.972 9 Q CA 1.250 57.233 55.803 0.300 0.000 0.847 9 Q CB -0.219 28.724 28.738 0.341 0.000 0.903 9 Q HN 0.921 nan 8.270 nan 0.000 0.433 10 W N 0.151 121.463 121.300 0.021 0.000 2.436 10 W HA -0.161 4.467 4.660 -0.053 0.000 0.284 10 W C 1.572 178.047 176.519 -0.073 0.000 1.225 10 W CA 0.484 57.679 57.345 -0.250 0.000 1.271 10 W CB -0.011 29.298 29.460 -0.251 0.000 1.114 10 W HN 0.150 nan 8.180 nan 0.000 0.559 11 F N 1.903 121.871 119.950 0.031 0.000 2.146 11 F HA -0.190 4.310 4.527 -0.046 0.000 0.298 11 F C 2.448 178.232 175.800 -0.027 0.000 1.096 11 F CA 2.476 60.487 58.000 0.018 0.000 1.275 11 F CB -0.734 38.364 39.000 0.163 0.000 1.008 11 F HN -0.121 nan 8.300 nan 0.000 0.480 12 E N -0.521 119.812 120.200 0.222 0.000 2.077 12 E HA -0.186 4.134 4.350 -0.049 0.000 0.193 12 E C 1.968 178.497 176.600 -0.119 0.000 0.989 12 E CA 1.833 58.317 56.400 0.141 0.000 0.800 12 E CB -0.208 29.592 29.700 0.165 0.000 0.746 12 E HN 0.392 nan 8.360 nan 0.000 0.452 13 T N 0.637 115.058 114.554 -0.221 0.000 2.821 13 T HA -0.131 4.189 4.350 -0.049 0.000 0.267 13 T C 1.746 176.135 174.700 -0.518 0.000 1.046 13 T CA 1.258 63.176 62.100 -0.303 0.000 1.139 13 T CB -0.073 68.552 68.868 -0.406 0.000 0.871 13 T HN 0.255 nan 8.240 nan 0.000 0.454 14 Q N -0.523 118.722 119.800 -0.926 0.000 2.204 14 Q HA 0.022 4.333 4.340 -0.049 0.000 0.198 14 Q C 1.569 176.693 176.000 -1.461 0.000 0.946 14 Q CA 0.797 55.829 55.803 -1.285 0.000 0.859 14 Q CB 0.235 27.946 28.738 -1.712 0.000 0.946 14 Q HN 0.632 nan 8.270 nan 0.000 0.474 15 H N -1.607 116.981 119.070 -0.803 0.000 2.893 15 H HA 0.212 4.739 4.556 -0.049 0.000 0.270 15 H C 1.213 176.339 175.328 -0.337 0.000 1.095 15 H CA 0.112 55.718 56.048 -0.736 0.000 1.186 15 H CB 1.391 30.542 29.762 -1.019 0.000 1.562 15 H HN 0.128 nan 8.280 nan 0.000 0.536 16 I N 0.247 120.754 120.570 -0.105 0.000 3.673 16 I HA 0.018 4.159 4.170 -0.049 0.000 0.281 16 I C 0.182 176.355 176.117 0.094 0.000 1.182 16 I CA 0.289 61.618 61.300 0.049 0.000 1.391 16 I CB -0.198 37.878 38.000 0.127 0.000 1.383 16 I HN -0.051 nan 8.210 nan 0.000 0.456 17 N N 2.734 121.478 118.700 0.074 0.000 2.968 17 N HA 0.174 4.885 4.740 -0.049 0.000 0.271 17 N C -0.060 175.431 175.510 -0.032 0.000 1.174 17 N CA 0.156 53.223 53.050 0.029 0.000 1.096 17 N CB 0.337 38.838 38.487 0.023 0.000 1.403 17 N HN 0.243 nan 8.380 nan 0.000 0.522 18 M N 1.529 121.006 119.600 -0.206 0.000 2.341 18 M HA 0.002 4.452 4.480 -0.049 0.000 0.336 18 M C 1.249 177.311 176.300 -0.396 0.000 1.489 18 M CA 0.008 54.874 55.300 -0.723 0.000 1.278 18 M CB 0.283 32.297 32.600 -0.977 0.000 1.657 18 M HN 0.380 nan 8.290 nan 0.000 0.455 19 T N 0.193 114.568 114.554 -0.299 0.000 3.025 19 T HA -0.009 4.311 4.350 -0.049 0.000 0.270 19 T C 0.639 175.235 174.700 -0.173 0.000 1.126 19 T CA 0.776 62.773 62.100 -0.173 0.000 1.105 19 T CB -0.087 68.718 68.868 -0.105 0.000 0.884 19 T HN 0.568 nan 8.240 nan 0.000 0.522 20 S N -0.804 114.751 115.700 -0.242 0.000 2.533 20 S HA 0.314 4.755 4.470 -0.049 0.000 0.271 20 S C 0.103 174.562 174.600 -0.235 0.000 1.143 20 S CA -0.818 57.269 58.200 -0.189 0.000 0.891 20 S CB 1.855 64.966 63.200 -0.150 0.000 1.105 20 S HN 0.249 nan 8.310 nan 0.000 0.468 21 Q N 1.084 120.785 119.800 -0.165 0.000 2.515 21 Q HA 0.084 4.394 4.340 -0.049 0.000 0.212 21 Q C -0.127 175.793 176.000 -0.133 0.000 0.970 21 Q CA 0.588 56.299 55.803 -0.154 0.000 0.941 21 Q CB 0.141 28.820 28.738 -0.097 0.000 0.998 21 Q HN 0.493 nan 8.270 nan 0.000 0.518 22 Q N -0.477 119.246 119.800 -0.128 0.000 2.278 22 Q HA 0.101 4.412 4.340 -0.049 0.000 0.257 22 Q C 0.597 176.528 176.000 -0.115 0.000 0.928 22 Q CA -0.155 55.595 55.803 -0.088 0.000 0.932 22 Q CB 1.600 30.303 28.738 -0.059 0.000 1.221 22 Q HN 0.198 nan 8.270 nan 0.000 0.434 23 c N 1.502 120.058 118.600 -0.074 0.000 2.429 23 c HA -0.136 4.404 4.570 -0.049 0.000 0.277 23 c C 2.449 176.473 174.090 -0.111 0.000 1.262 23 c CA 1.243 57.517 56.329 -0.091 0.000 1.733 23 c CB -0.377 42.129 42.510 -0.007 0.000 2.010 23 c HN 0.842 nan 8.230 nan 0.000 0.483 24 T N 1.087 115.652 114.554 0.018 0.000 2.720 24 T HA -0.185 4.136 4.350 -0.049 0.000 0.268 24 T C 1.373 176.073 174.700 -0.001 0.000 1.037 24 T CA 2.069 64.225 62.100 0.093 0.000 1.144 24 T CB -0.551 68.385 68.868 0.113 0.000 0.864 24 T HN 0.682 nan 8.240 nan 0.000 0.444 25 N N 0.954 119.628 118.700 -0.043 0.000 2.171 25 N HA 0.091 4.801 4.740 -0.049 0.000 0.184 25 N C 2.259 177.706 175.510 -0.104 0.000 1.021 25 N CA 0.791 53.804 53.050 -0.062 0.000 0.854 25 N CB -0.203 38.245 38.487 -0.066 0.000 0.994 25 N HN 0.320 nan 8.380 nan 0.000 0.426 26 A N 1.390 124.111 122.820 -0.166 0.000 1.908 26 A HA -0.132 4.159 4.320 -0.049 0.000 0.218 26 A C 2.050 179.572 177.584 -0.103 0.000 1.181 26 A CA 1.321 53.223 52.037 -0.224 0.000 0.627 26 A CB -0.358 18.344 19.000 -0.496 0.000 0.818 26 A HN 0.147 nan 8.150 nan 0.000 0.445 27 M N -0.406 119.093 119.600 -0.169 0.000 2.374 27 M HA -0.116 4.335 4.480 -0.049 0.000 0.264 27 M C 2.052 178.286 176.300 -0.110 0.000 1.067 27 M CA 1.035 56.187 55.300 -0.247 0.000 1.103 27 M CB -1.358 30.740 32.600 -0.837 0.000 1.402 27 M HN 0.545 nan 8.290 nan 0.000 0.444 28 Q N -0.482 119.281 119.800 -0.063 0.000 2.124 28 Q HA -0.129 4.182 4.340 -0.049 0.000 0.202 28 Q C 2.190 178.166 176.000 -0.040 0.000 0.977 28 Q CA 1.317 57.106 55.803 -0.023 0.000 0.850 28 Q CB -0.152 28.570 28.738 -0.025 0.000 0.901 28 Q HN 0.336 nan 8.270 nan 0.000 0.429 29 V N 1.005 120.891 119.914 -0.047 0.000 2.261 29 V HA -0.290 3.800 4.120 -0.049 0.000 0.246 29 V C 2.139 178.259 176.094 0.043 0.000 1.047 29 V CA 1.774 64.045 62.300 -0.047 0.000 1.015 29 V CB -0.491 31.338 31.823 0.011 0.000 0.642 29 V HN 0.358 nan 8.190 nan 0.000 0.446 30 I N 0.547 121.149 120.570 0.053 0.000 2.179 30 I HA -0.236 3.905 4.170 -0.049 0.000 0.242 30 I C 2.361 178.603 176.117 0.208 0.000 1.088 30 I CA 1.616 62.972 61.300 0.094 0.000 1.357 30 I CB -0.552 37.376 38.000 -0.120 0.000 1.051 30 I HN 0.370 nan 8.210 nan 0.000 0.409 31 N N 0.935 119.699 118.700 0.106 0.000 2.188 31 N HA -0.140 4.571 4.740 -0.049 0.000 0.184 31 N C 1.539 177.112 175.510 0.104 0.000 1.018 31 N CA 1.079 54.201 53.050 0.121 0.000 0.858 31 N CB -0.586 37.968 38.487 0.111 0.000 0.989 31 N HN 0.330 nan 8.380 nan 0.000 0.426 32 N N 0.015 118.738 118.700 0.039 0.000 2.331 32 N HA -0.080 4.630 4.740 -0.049 0.000 0.180 32 N C 1.256 176.781 175.510 0.025 0.000 1.019 32 N CA 0.569 53.605 53.050 -0.024 0.000 0.881 32 N CB -0.199 38.203 38.487 -0.142 0.000 0.972 32 N HN 0.303 nan 8.380 nan 0.000 0.435 33 Y N 1.301 121.688 120.300 0.145 0.000 2.269 33 Y HA -0.009 4.513 4.550 -0.047 0.000 0.294 33 Y C 2.114 178.052 175.900 0.063 0.000 1.120 33 Y CA 0.867 59.063 58.100 0.159 0.000 1.159 33 Y CB -0.275 38.367 38.460 0.303 0.000 1.024 33 Y HN 0.257 nan 8.280 nan 0.000 0.532 34 Q N -0.119 119.847 119.800 0.276 0.000 2.280 34 Q HA 0.151 4.461 4.340 -0.049 0.000 0.201 34 Q C -0.241 175.818 176.000 0.100 0.000 0.890 34 Q CA -0.153 55.728 55.803 0.129 0.000 0.947 34 Q CB 0.281 29.139 28.738 0.200 0.000 1.081 34 Q HN -0.044 nan 8.270 nan 0.000 0.502 35 R N 1.061 121.623 120.500 0.104 0.000 3.264 35 R HA -0.203 4.107 4.340 -0.049 0.000 0.251 35 R C -0.788 175.554 176.300 0.070 0.000 0.971 35 R CA 1.590 57.734 56.100 0.072 0.000 0.658 35 R CB -2.421 27.910 30.300 0.051 0.000 1.095 35 R HN 0.854 nan 8.270 nan 0.000 0.443 36 R N -1.994 118.558 120.500 0.087 0.000 3.197 36 R HA 0.159 4.469 4.340 -0.049 0.000 0.261 36 R C -1.487 174.879 176.300 0.109 0.000 1.015 36 R CA -0.586 55.564 56.100 0.084 0.000 0.949 36 R CB 0.414 30.761 30.300 0.078 0.000 1.256 36 R HN 0.095 nan 8.270 nan 0.000 0.514 37 c N 3.388 122.052 118.600 0.106 0.000 2.442 37 c HA 0.250 4.790 4.570 -0.049 0.000 0.362 37 c C 0.654 174.843 174.090 0.165 0.000 1.242 37 c CA -0.243 56.179 56.329 0.156 0.000 1.741 37 c CB -0.229 42.351 42.510 0.118 0.000 2.378 37 c HN 0.650 nan 8.230 nan 0.000 0.549 38 K N 3.340 123.858 120.400 0.197 0.000 2.447 38 K HA -0.029 4.261 4.320 -0.049 0.000 0.281 38 K C 1.446 178.173 176.600 0.210 0.000 1.031 38 K CA 0.059 56.443 56.287 0.162 0.000 1.019 38 K CB 0.262 32.821 32.500 0.099 0.000 0.918 38 K HN 0.743 nan 8.250 nan 0.000 0.476 39 N N 2.834 121.614 118.700 0.133 0.000 2.188 39 N HA -0.153 4.557 4.740 -0.049 0.000 0.184 39 N C -0.301 175.293 175.510 0.140 0.000 1.018 39 N CA 1.246 54.360 53.050 0.106 0.000 0.858 39 N CB 0.335 38.862 38.487 0.066 0.000 0.989 39 N HN 0.593 nan 8.380 nan 0.000 0.426 40 Q N -0.284 119.584 119.800 0.114 0.000 2.309 40 Q HA 0.358 4.669 4.340 -0.049 0.000 0.273 40 Q C -2.044 173.931 176.000 -0.041 0.000 1.040 40 Q CA -0.627 55.204 55.803 0.046 0.000 0.834 40 Q CB 2.269 31.102 28.738 0.159 0.000 1.345 40 Q HN 0.126 nan 8.270 nan 0.000 0.414 41 N N 0.324 118.870 118.700 -0.256 0.000 2.452 41 N HA 0.390 5.100 4.740 -0.049 0.000 0.277 41 N C -1.934 173.363 175.510 -0.355 0.000 1.078 41 N CA -0.210 52.676 53.050 -0.274 0.000 0.947 41 N CB 2.194 40.431 38.487 -0.418 0.000 1.655 41 N HN 0.356 nan 8.380 nan 0.000 0.490 42 T N 2.886 117.373 114.554 -0.112 0.000 2.795 42 T HA 0.459 4.780 4.350 -0.049 0.000 0.282 42 T C -0.892 173.712 174.700 -0.160 0.000 0.980 42 T CA -0.030 62.082 62.100 0.019 0.000 1.012 42 T CB 0.100 69.064 68.868 0.160 0.000 0.936 42 T HN 0.258 nan 8.240 nan 0.000 0.457 43 F N 2.886 122.827 119.950 -0.016 0.000 2.388 43 F HA 0.441 4.934 4.527 -0.057 0.000 0.358 43 F C 0.197 175.955 175.800 -0.070 0.000 1.122 43 F CA -1.072 56.882 58.000 -0.078 0.000 1.056 43 F CB 0.851 39.784 39.000 -0.112 0.000 1.155 43 F HN 0.254 nan 8.300 nan 0.000 0.461 44 L N 5.089 126.338 121.223 0.043 0.000 2.313 44 L HA 0.261 4.572 4.340 -0.049 0.000 0.282 44 L C 0.007 176.881 176.870 0.007 0.000 1.092 44 L CA -0.437 54.378 54.840 -0.041 0.000 0.831 44 L CB 0.690 42.602 42.059 -0.245 0.000 1.159 44 L HN 0.523 nan 8.230 nan 0.000 0.442 45 L N 4.112 125.348 121.223 0.022 0.000 2.391 45 L HA 0.228 4.538 4.340 -0.049 0.000 0.249 45 L C 0.318 177.204 176.870 0.027 0.000 1.308 45 L CA 0.280 55.133 54.840 0.023 0.000 1.209 45 L CB -0.352 41.718 42.059 0.019 0.000 1.401 45 L HN 0.696 nan 8.230 nan 0.000 0.416 46 T N -0.500 114.069 114.554 0.025 0.000 2.731 46 T HA 0.446 4.767 4.350 -0.049 0.000 0.300 46 T C -0.334 174.401 174.700 0.059 0.000 1.283 46 T CA -0.323 61.804 62.100 0.045 0.000 1.005 46 T CB 1.938 70.834 68.868 0.047 0.000 1.420 46 T HN 0.420 nan 8.240 nan 0.000 0.503 47 T N -0.102 114.500 114.554 0.079 0.000 2.934 47 T HA 0.477 4.797 4.350 -0.049 0.000 0.283 47 T C 1.004 175.785 174.700 0.136 0.000 1.005 47 T CA -0.591 61.579 62.100 0.117 0.000 1.041 47 T CB 0.866 69.803 68.868 0.116 0.000 1.042 47 T HN 0.490 nan 8.240 nan 0.000 0.505 48 F N 1.811 121.784 119.950 0.039 0.000 2.134 48 F HA 0.052 4.549 4.527 -0.050 0.000 0.299 48 F C 2.567 178.314 175.800 -0.089 0.000 1.097 48 F CA 1.887 59.893 58.000 0.010 0.000 1.264 48 F CB -0.861 38.152 39.000 0.022 0.000 1.001 48 F HN 0.774 nan 8.300 nan 0.000 0.479 49 A N 0.312 123.184 122.820 0.087 0.000 1.940 49 A HA -0.231 4.060 4.320 -0.049 0.000 0.219 49 A C 2.032 179.573 177.584 -0.071 0.000 1.176 49 A CA 1.960 53.986 52.037 -0.017 0.000 0.631 49 A CB -0.943 18.164 19.000 0.177 0.000 0.814 49 A HN 0.494 nan 8.150 nan 0.000 0.446 50 N N 0.141 118.838 118.700 -0.004 0.000 2.120 50 N HA -0.126 4.584 4.740 -0.049 0.000 0.188 50 N C 1.640 177.151 175.510 0.001 0.000 1.024 50 N CA 1.684 54.750 53.050 0.027 0.000 0.852 50 N CB -0.582 37.955 38.487 0.084 0.000 1.003 50 N HN 0.277 nan 8.380 nan 0.000 0.424 51 V N 0.276 120.147 119.914 -0.072 0.000 2.427 51 V HA -0.118 3.972 4.120 -0.049 0.000 0.248 51 V C 2.369 178.297 176.094 -0.277 0.000 1.051 51 V CA 0.959 63.199 62.300 -0.100 0.000 1.048 51 V CB -0.536 31.172 31.823 -0.193 0.000 0.666 51 V HN 0.065 nan 8.190 nan 0.000 0.456 52 V N 0.796 120.426 119.914 -0.474 0.000 2.392 52 V HA -0.246 3.844 4.120 -0.049 0.000 0.249 52 V C 2.359 178.299 176.094 -0.256 0.000 1.059 52 V CA 2.088 64.099 62.300 -0.482 0.000 1.051 52 V CB -0.781 30.637 31.823 -0.676 0.000 0.658 52 V HN 0.578 nan 8.190 nan 0.000 0.455 53 N N -0.089 118.515 118.700 -0.159 0.000 2.244 53 N HA -0.087 4.623 4.740 -0.049 0.000 0.183 53 N C 1.695 177.150 175.510 -0.091 0.000 1.016 53 N CA 1.069 54.068 53.050 -0.085 0.000 0.866 53 N CB -0.144 38.327 38.487 -0.026 0.000 0.980 53 N HN 0.355 nan 8.380 nan 0.000 0.430 54 V N 0.529 120.395 119.914 -0.080 0.000 2.626 54 V HA -0.190 3.900 4.120 -0.049 0.000 0.252 54 V C 2.224 178.224 176.094 -0.157 0.000 1.067 54 V CA 0.898 63.161 62.300 -0.061 0.000 1.081 54 V CB -0.549 31.282 31.823 0.013 0.000 0.686 54 V HN 0.351 nan 8.190 nan 0.000 0.468 55 c N 0.896 119.323 118.600 -0.289 0.000 2.422 55 c HA -0.022 4.518 4.570 -0.049 0.000 0.286 55 c C 2.619 176.322 174.090 -0.646 0.000 1.412 55 c CA 0.789 56.738 56.329 -0.633 0.000 1.786 55 c CB -1.656 40.580 42.510 -0.457 0.000 1.835 55 c HN 0.678 nan 8.230 nan 0.000 0.533 56 G N 0.292 108.919 108.800 -0.288 0.000 2.880 56 G HA2 0.001 3.931 3.960 -0.049 0.000 0.209 56 G HA3 0.001 3.931 3.960 -0.049 0.000 0.209 56 G C 0.478 175.339 174.900 -0.065 0.000 1.157 56 G CA 0.037 45.045 45.100 -0.154 0.000 0.779 56 G HN 0.459 nan 8.290 nan 0.000 0.539 57 N N 1.080 119.760 118.700 -0.034 0.000 2.381 57 N HA 0.285 4.995 4.740 -0.049 0.000 0.254 57 N C -2.580 173.030 175.510 0.166 0.000 1.264 57 N CA -1.635 51.449 53.050 0.058 0.000 0.942 57 N CB 0.258 38.781 38.487 0.061 0.000 1.190 57 N HN -0.081 nan 8.380 nan 0.000 0.495 58 P HA 0.051 nan 4.420 nan 0.000 0.266 58 P C -0.574 176.768 177.300 0.069 0.000 1.195 58 P CA 0.096 63.243 63.100 0.078 0.000 0.768 58 P CB 0.291 31.996 31.700 0.010 0.000 0.838 59 N N 1.854 120.556 118.700 0.003 0.000 2.492 59 N HA 0.356 5.066 4.740 -0.049 0.000 0.260 59 N C 0.090 175.497 175.510 -0.171 0.000 1.215 59 N CA 0.295 53.225 53.050 -0.199 0.000 0.923 59 N CB -0.017 38.406 38.487 -0.106 0.000 1.092 59 N HN 0.445 nan 8.380 nan 0.000 0.448 60 M N -1.818 117.642 119.600 -0.233 0.000 2.622 60 M HA 0.510 4.961 4.480 -0.049 0.000 0.276 60 M C -1.013 175.209 176.300 -0.130 0.000 1.265 60 M CA -0.882 54.335 55.300 -0.139 0.000 0.850 60 M CB 1.509 34.050 32.600 -0.098 0.000 1.720 60 M HN 0.127 nan 8.290 nan 0.000 0.465 61 T N 1.402 115.904 114.554 -0.087 0.000 2.916 61 T HA 0.199 4.519 4.350 -0.049 0.000 0.303 61 T C -0.260 174.401 174.700 -0.065 0.000 1.025 61 T CA -0.149 61.908 62.100 -0.072 0.000 1.142 61 T CB -0.216 68.620 68.868 -0.054 0.000 0.947 61 T HN 0.677 nan 8.240 nan 0.000 0.544 62 c N 7.139 125.700 118.600 -0.065 0.000 2.555 62 c HA 0.176 4.716 4.570 -0.049 0.000 0.385 62 c C -0.559 173.507 174.090 -0.040 0.000 1.296 62 c CA -1.329 54.968 56.329 -0.053 0.000 1.757 62 c CB -0.125 42.350 42.510 -0.058 0.000 2.445 62 c HN 0.731 nan 8.230 nan 0.000 0.571 63 P HA -0.119 nan 4.420 nan 0.000 0.216 63 P C 1.433 178.718 177.300 -0.024 0.000 1.150 63 P CA 1.508 64.595 63.100 -0.021 0.000 0.843 63 P CB 0.076 31.770 31.700 -0.010 0.000 0.787 64 S N -1.986 113.696 115.700 -0.029 0.000 2.496 64 S HA 0.006 4.446 4.470 -0.049 0.000 0.224 64 S C 0.870 175.444 174.600 -0.044 0.000 0.996 64 S CA 0.359 58.539 58.200 -0.033 0.000 0.927 64 S CB -0.541 62.638 63.200 -0.035 0.000 0.774 64 S HN 0.127 nan 8.310 nan 0.000 0.524 65 N N 0.881 119.551 118.700 -0.050 0.000 2.685 65 N HA 0.172 4.882 4.740 -0.049 0.000 0.252 65 N C 0.113 175.595 175.510 -0.048 0.000 1.261 65 N CA -0.266 52.752 53.050 -0.053 0.000 0.768 65 N CB 0.430 38.872 38.487 -0.074 0.000 1.304 65 N HN -0.251 nan 8.380 nan 0.000 0.536 66 K N -0.260 120.117 120.400 -0.038 0.000 2.366 66 K HA -0.103 4.188 4.320 -0.049 0.000 0.202 66 K C 1.421 177.999 176.600 -0.037 0.000 1.045 66 K CA 1.630 57.895 56.287 -0.035 0.000 0.934 66 K CB -0.735 31.747 32.500 -0.029 0.000 0.746 66 K HN 0.691 nan 8.250 nan 0.000 0.470 67 T N -1.409 113.123 114.554 -0.037 0.000 3.113 67 T HA 0.068 4.389 4.350 -0.049 0.000 0.256 67 T C 0.757 175.433 174.700 -0.040 0.000 1.131 67 T CA -0.181 61.898 62.100 -0.035 0.000 1.074 67 T CB 0.173 69.022 68.868 -0.031 0.000 0.944 67 T HN -0.078 nan 8.240 nan 0.000 0.516 68 R N 1.301 121.772 120.500 -0.048 0.000 2.368 68 R HA 0.509 4.820 4.340 -0.049 0.000 0.302 68 R C -0.023 176.239 176.300 -0.063 0.000 1.002 68 R CA -0.584 55.484 56.100 -0.054 0.000 0.929 68 R CB 1.490 31.753 30.300 -0.062 0.000 1.073 68 R HN 0.012 nan 8.270 nan 0.000 0.464 69 K N 1.830 122.190 120.400 -0.067 0.000 2.564 69 K HA 0.068 4.358 4.320 -0.049 0.000 0.205 69 K C 0.132 176.659 176.600 -0.121 0.000 1.053 69 K CA -0.038 56.197 56.287 -0.087 0.000 1.072 69 K CB 0.041 32.502 32.500 -0.065 0.000 0.822 69 K HN 0.516 nan 8.250 nan 0.000 0.497 70 N N -0.558 118.077 118.700 -0.108 0.000 2.279 70 N HA 0.048 4.759 4.740 -0.049 0.000 0.226 70 N C -0.407 174.985 175.510 -0.197 0.000 1.126 70 N CA -0.343 52.647 53.050 -0.100 0.000 0.846 70 N CB -0.841 37.640 38.487 -0.010 0.000 1.050 70 N HN -0.052 nan 8.380 nan 0.000 0.502 71 c N 0.907 119.323 118.600 -0.307 0.000 2.362 71 c HA 0.491 5.031 4.570 -0.049 0.000 0.363 71 c C -0.105 173.584 174.090 -0.668 0.000 1.220 71 c CA -0.372 55.780 56.329 -0.295 0.000 2.379 71 c CB 0.345 42.774 42.510 -0.134 0.000 2.351 71 c HN 0.505 nan 8.230 nan 0.000 0.582 72 H N 0.518 119.580 119.070 -0.014 0.000 2.865 72 H HA 0.290 4.816 4.556 -0.050 0.000 0.362 72 H C -0.945 174.377 175.328 -0.009 0.000 1.114 72 H CA -0.418 55.624 56.048 -0.010 0.000 1.208 72 H CB 1.334 31.079 29.762 -0.030 0.000 1.727 72 H HN 0.675 nan 8.280 nan 0.000 0.534 73 H N 1.685 120.746 119.070 -0.015 0.000 2.473 73 H HA 0.050 4.577 4.556 -0.048 0.000 0.327 73 H C 0.919 176.154 175.328 -0.155 0.000 1.105 73 H CA 0.260 56.247 56.048 -0.103 0.000 1.280 73 H CB 1.530 31.202 29.762 -0.150 0.000 1.450 73 H HN 0.770 nan 8.280 nan 0.000 0.492 74 S N 2.669 118.179 115.700 -0.317 0.000 2.419 74 S HA -0.099 4.341 4.470 -0.049 0.000 0.233 74 S C 1.763 176.361 174.600 -0.003 0.000 1.016 74 S CA 0.797 58.768 58.200 -0.381 0.000 0.974 74 S CB -0.248 62.321 63.200 -1.051 0.000 0.786 74 S HN 0.973 nan 8.310 nan 0.000 0.492 75 G N -0.143 108.793 108.800 0.228 0.000 2.196 75 G HA2 -0.260 3.671 3.960 -0.049 0.000 0.268 75 G HA3 -0.260 3.671 3.960 -0.049 0.000 0.268 75 G C 0.170 175.267 174.900 0.329 0.000 0.975 75 G CA 0.492 45.700 45.100 0.181 0.000 0.648 75 G HN 1.003 nan 8.290 nan 0.000 0.538 76 S N -0.705 115.216 115.700 0.369 0.000 2.543 76 S HA 0.528 4.969 4.470 -0.049 0.000 0.271 76 S C -0.320 174.197 174.600 -0.138 0.000 1.148 76 S CA -0.572 57.723 58.200 0.159 0.000 0.914 76 S CB 1.536 64.771 63.200 0.058 0.000 1.096 76 S HN 0.445 nan 8.310 nan 0.000 0.471 77 Q N 1.526 121.004 119.800 -0.537 0.000 2.354 77 Q HA 0.569 4.879 4.340 -0.049 0.000 0.244 77 Q C -0.279 175.607 176.000 -0.190 0.000 0.969 77 Q CA -0.431 54.998 55.803 -0.623 0.000 0.885 77 Q CB 1.163 29.483 28.738 -0.697 0.000 1.241 77 Q HN 0.573 nan 8.270 nan 0.000 0.461 78 V N -1.179 118.697 119.914 -0.064 0.000 3.078 78 V HA 0.658 4.749 4.120 -0.049 0.000 0.311 78 V C -2.821 173.285 176.094 0.020 0.000 1.138 78 V CA -2.972 59.349 62.300 0.036 0.000 1.007 78 V CB 1.724 33.652 31.823 0.175 0.000 1.045 78 V HN 0.594 nan 8.190 nan 0.000 0.432 79 P HA 0.576 nan 4.420 nan 0.000 0.275 79 P C -1.052 176.268 177.300 0.032 0.000 1.227 79 P CA -0.026 63.084 63.100 0.016 0.000 0.781 79 P CB 0.768 32.475 31.700 0.012 0.000 0.906 80 L N 0.734 121.980 121.223 0.040 0.000 2.469 80 L HA 0.711 5.022 4.340 -0.049 0.000 0.256 80 L C -1.219 175.702 176.870 0.085 0.000 1.006 80 L CA -0.758 54.121 54.840 0.064 0.000 0.832 80 L CB 1.431 43.530 42.059 0.067 0.000 1.421 80 L HN 0.105 nan 8.230 nan 0.000 0.410 81 I N 1.252 121.897 120.570 0.125 0.000 2.418 81 I HA 0.428 4.569 4.170 -0.049 0.000 0.287 81 I C -1.068 175.171 176.117 0.204 0.000 1.008 81 I CA -0.387 60.995 61.300 0.136 0.000 1.104 81 I CB 1.569 39.622 38.000 0.088 0.000 1.264 81 I HN 0.705 nan 8.210 nan 0.000 0.438 82 H N 5.555 124.676 119.070 0.085 0.000 2.519 82 H HA 0.476 5.005 4.556 -0.045 0.000 0.316 82 H C -1.072 174.315 175.328 0.098 0.000 1.065 82 H CA -0.422 55.672 56.048 0.077 0.000 1.264 82 H CB 0.869 30.662 29.762 0.051 0.000 1.413 82 H HN 0.622 nan 8.280 nan 0.000 0.465 83 c N 5.601 123.990 118.600 -0.351 0.000 2.330 83 c HA 0.418 4.958 4.570 -0.049 0.000 0.344 83 c C -0.046 173.981 174.090 -0.105 0.000 1.273 83 c CA -0.840 55.407 56.329 -0.137 0.000 1.879 83 c CB -0.331 42.099 42.510 -0.134 0.000 2.376 83 c HN 0.794 nan 8.230 nan 0.000 0.534 84 N N 2.068 120.864 118.700 0.160 0.000 2.354 84 N HA 0.325 5.035 4.740 -0.049 0.000 0.287 84 N C -0.893 174.672 175.510 0.093 0.000 1.016 84 N CA -0.565 52.574 53.050 0.148 0.000 0.871 84 N CB 1.966 40.518 38.487 0.110 0.000 1.299 84 N HN 0.601 nan 8.380 nan 0.000 0.482 85 L N 2.872 124.021 121.223 -0.123 0.000 2.513 85 L HA 0.077 4.387 4.340 -0.049 0.000 0.272 85 L C 1.586 178.271 176.870 -0.308 0.000 1.187 85 L CA 0.923 55.381 54.840 -0.636 0.000 0.895 85 L CB 0.385 42.170 42.059 -0.457 0.000 1.147 85 L HN 0.691 nan 8.230 nan 0.000 0.483 86 T N -1.008 113.359 114.554 -0.311 0.000 3.000 86 T HA 0.154 4.474 4.350 -0.049 0.000 0.248 86 T C 0.657 175.276 174.700 -0.136 0.000 1.034 86 T CA 0.481 62.493 62.100 -0.146 0.000 1.060 86 T CB 0.001 68.821 68.868 -0.080 0.000 0.983 86 T HN 0.546 nan 8.240 nan 0.000 0.482 87 T N 4.278 118.719 114.554 -0.187 0.000 3.150 87 T HA 0.468 4.789 4.350 -0.049 0.000 0.383 87 T C -3.034 171.584 174.700 -0.137 0.000 1.313 87 T CA -1.182 60.843 62.100 -0.126 0.000 1.235 87 T CB 1.414 70.230 68.868 -0.087 0.000 1.088 87 T HN 0.136 nan 8.240 nan 0.000 0.556 88 P HA 0.290 nan 4.420 nan 0.000 0.271 88 P C -0.179 177.092 177.300 -0.048 0.000 1.216 88 P CA -0.186 62.863 63.100 -0.084 0.000 0.771 88 P CB 0.673 32.337 31.700 -0.059 0.000 0.864 89 S N 3.522 119.203 115.700 -0.030 0.000 2.317 89 S HA 0.376 4.816 4.470 -0.049 0.000 0.144 89 S C -1.933 172.668 174.600 0.003 0.000 1.660 89 S CA -1.372 56.821 58.200 -0.012 0.000 1.273 89 S CB -0.013 63.181 63.200 -0.009 0.000 1.330 89 S HN 0.120 nan 8.310 nan 0.000 0.395 90 P HA -0.160 nan 4.420 nan 0.000 0.218 90 P C 1.516 178.823 177.300 0.013 0.000 1.148 90 P CA 0.996 64.103 63.100 0.012 0.000 0.822 90 P CB 0.061 31.767 31.700 0.010 0.000 0.784 91 Q N -0.438 119.367 119.800 0.008 0.000 2.444 91 Q HA 0.003 4.313 4.340 -0.049 0.000 0.206 91 Q C 0.029 176.035 176.000 0.009 0.000 0.948 91 Q CA 0.738 56.546 55.803 0.008 0.000 0.946 91 Q CB -0.617 28.124 28.738 0.005 0.000 1.027 91 Q HN 0.354 nan 8.270 nan 0.000 0.513 92 N N 0.127 118.834 118.700 0.012 0.000 3.466 92 N HA 0.057 4.767 4.740 -0.049 0.000 0.217 92 N C 0.328 175.849 175.510 0.019 0.000 1.265 92 N CA -0.086 52.972 53.050 0.013 0.000 0.887 92 N CB 0.723 39.215 38.487 0.009 0.000 1.626 92 N HN 0.143 nan 8.380 nan 0.000 0.700 93 I N 0.622 121.209 120.570 0.028 0.000 2.676 93 I HA -0.027 4.113 4.170 -0.049 0.000 0.259 93 I C 1.430 177.577 176.117 0.050 0.000 1.194 93 I CA 1.116 62.442 61.300 0.043 0.000 1.473 93 I CB -0.157 37.876 38.000 0.054 0.000 1.096 93 I HN 0.359 nan 8.210 nan 0.000 0.443 94 S N 0.548 116.268 115.700 0.033 0.000 2.607 94 S HA 0.047 4.488 4.470 -0.049 0.000 0.224 94 S C 1.182 175.802 174.600 0.034 0.000 0.969 94 S CA 0.301 58.520 58.200 0.032 0.000 0.927 94 S CB -0.558 62.651 63.200 0.014 0.000 0.772 94 S HN 0.476 nan 8.310 nan 0.000 0.533 95 N N 0.567 119.284 118.700 0.029 0.000 2.235 95 N HA 0.273 4.983 4.740 -0.049 0.000 0.209 95 N C -0.833 174.687 175.510 0.016 0.000 1.122 95 N CA -0.276 52.786 53.050 0.020 0.000 0.845 95 N CB 0.053 38.545 38.487 0.008 0.000 1.004 95 N HN 0.368 nan 8.380 nan 0.000 0.499 96 c N 1.653 120.276 118.600 0.038 0.000 2.514 96 c HA 0.391 4.932 4.570 -0.049 0.000 0.392 96 c C 0.810 174.923 174.090 0.038 0.000 1.294 96 c CA -0.689 55.641 56.329 0.002 0.000 1.957 96 c CB -0.284 42.255 42.510 0.049 0.000 2.541 96 c HN 0.248 nan 8.230 nan 0.000 0.569 97 R N 1.928 122.381 120.500 -0.079 0.000 2.732 97 R HA 0.683 4.994 4.340 -0.049 0.000 0.278 97 R C -1.516 174.696 176.300 -0.147 0.000 0.976 97 R CA -0.486 55.615 56.100 0.001 0.000 0.963 97 R CB 1.473 31.766 30.300 -0.011 0.000 1.150 97 R HN 0.641 nan 8.270 nan 0.000 0.478 98 Y N -0.545 119.753 120.300 -0.003 0.000 2.576 98 Y HA 0.598 5.150 4.550 0.003 0.000 0.346 98 Y C -0.086 175.814 175.900 -0.001 0.000 1.018 98 Y CA -0.908 57.190 58.100 -0.004 0.000 1.050 98 Y CB 2.177 40.634 38.460 -0.006 0.000 1.280 98 Y HN 0.690 nan 8.280 nan 0.000 0.474 99 A N 1.591 124.511 122.820 0.166 0.000 2.294 99 A HA 0.756 5.046 4.320 -0.049 0.000 0.330 99 A C -1.192 176.460 177.584 0.114 0.000 1.133 99 A CA -0.746 51.354 52.037 0.104 0.000 0.836 99 A CB 1.059 20.102 19.000 0.073 0.000 1.190 99 A HN 0.630 nan 8.150 nan 0.000 0.492 100 Q N 0.476 120.325 119.800 0.081 0.000 2.337 100 Q HA 0.612 4.923 4.340 -0.049 0.000 0.270 100 Q C -1.583 174.463 176.000 0.077 0.000 1.043 100 Q CA -0.577 55.269 55.803 0.073 0.000 0.794 100 Q CB 1.618 30.382 28.738 0.043 0.000 1.281 100 Q HN 0.408 nan 8.270 nan 0.000 0.446 101 T N 4.136 118.753 114.554 0.105 0.000 2.864 101 T HA 0.456 4.776 4.350 -0.049 0.000 0.299 101 T C -2.597 172.160 174.700 0.096 0.000 1.011 101 T CA -1.201 60.959 62.100 0.101 0.000 0.975 101 T CB 1.432 70.378 68.868 0.131 0.000 0.962 101 T HN 0.446 nan 8.240 nan 0.000 0.448 102 P HA 0.706 nan 4.420 nan 0.000 0.278 102 P C -1.110 176.214 177.300 0.041 0.000 1.238 102 P CA -0.465 62.664 63.100 0.049 0.000 0.794 102 P CB 1.144 32.861 31.700 0.029 0.000 0.955 103 A N 2.296 125.137 122.820 0.035 0.000 2.566 103 A HA 0.603 4.894 4.320 -0.049 0.000 0.290 103 A C -1.666 175.922 177.584 0.006 0.000 1.071 103 A CA -0.754 51.295 52.037 0.018 0.000 0.658 103 A CB 0.722 19.733 19.000 0.020 0.000 1.285 103 A HN 0.529 nan 8.150 nan 0.000 0.427 104 N N -0.006 118.684 118.700 -0.016 0.000 2.531 104 N HA 0.723 5.433 4.740 -0.049 0.000 0.268 104 N C -0.830 174.628 175.510 -0.086 0.000 1.023 104 N CA -0.119 52.903 53.050 -0.047 0.000 0.896 104 N CB 1.495 39.945 38.487 -0.062 0.000 1.233 104 N HN 0.682 nan 8.380 nan 0.000 0.512 105 M N 0.705 120.256 119.600 -0.083 0.000 2.716 105 M HA 0.529 4.979 4.480 -0.049 0.000 0.278 105 M C -1.064 175.161 176.300 -0.125 0.000 1.281 105 M CA -0.809 54.429 55.300 -0.103 0.000 0.814 105 M CB 1.571 34.180 32.600 0.015 0.000 1.719 105 M HN 0.145 nan 8.290 nan 0.000 0.457 106 F N 0.722 120.680 119.950 0.014 0.000 2.380 106 F HA 0.494 4.991 4.527 -0.050 0.000 0.325 106 F C -0.266 175.493 175.800 -0.068 0.000 1.136 106 F CA -0.064 57.885 58.000 -0.085 0.000 1.171 106 F CB 0.606 39.536 39.000 -0.117 0.000 1.230 106 F HN 0.382 nan 8.300 nan 0.000 0.554 107 Y N -0.774 119.531 120.300 0.009 0.000 2.512 107 Y HA 0.803 5.324 4.550 -0.048 0.000 0.348 107 Y C -1.399 174.394 175.900 -0.179 0.000 0.990 107 Y CA -1.763 56.294 58.100 -0.072 0.000 1.033 107 Y CB 1.032 39.480 38.460 -0.020 0.000 1.259 107 Y HN 0.365 nan 8.280 nan 0.000 0.461 108 I N 4.400 124.991 120.570 0.036 0.000 2.389 108 I HA 0.540 4.680 4.170 -0.049 0.000 0.288 108 I C -0.840 175.344 176.117 0.112 0.000 0.999 108 I CA -1.194 60.092 61.300 -0.023 0.000 1.129 108 I CB 1.902 39.861 38.000 -0.068 0.000 1.288 108 I HN 0.654 nan 8.210 nan 0.000 0.444 109 V N 2.900 122.901 119.914 0.145 0.000 2.715 109 V HA 0.878 4.969 4.120 -0.049 0.000 0.310 109 V C 0.109 176.255 176.094 0.087 0.000 1.054 109 V CA -0.794 61.574 62.300 0.114 0.000 0.928 109 V CB 1.578 33.436 31.823 0.058 0.000 1.007 109 V HN 0.737 nan 8.190 nan 0.000 0.437 110 A N 2.461 125.314 122.820 0.054 0.000 2.309 110 A HA 0.758 5.049 4.320 -0.049 0.000 0.298 110 A C -0.087 177.502 177.584 0.008 0.000 1.165 110 A CA -0.274 51.797 52.037 0.057 0.000 0.821 110 A CB 0.317 19.365 19.000 0.079 0.000 1.102 110 A HN 1.125 nan 8.150 nan 0.000 0.500 111 c N 1.351 119.993 118.600 0.069 0.000 2.802 111 c HA 0.875 5.415 4.570 -0.049 0.000 0.307 111 c C -0.263 173.833 174.090 0.010 0.000 1.222 111 c CA -0.483 55.830 56.329 -0.026 0.000 1.580 111 c CB 1.855 44.306 42.510 -0.098 0.000 2.119 111 c HN 1.008 nan 8.230 nan 0.000 0.479 112 D N 0.001 120.388 120.400 -0.021 0.000 2.610 112 D HA 0.335 4.945 4.640 -0.049 0.000 0.271 112 D C -1.090 175.222 176.300 0.020 0.000 1.174 112 D CA -0.377 53.627 54.000 0.008 0.000 0.949 112 D CB 1.185 41.987 40.800 0.004 0.000 1.430 112 D HN 0.499 nan 8.370 nan 0.000 0.467 113 N N 0.502 119.224 118.700 0.037 0.000 2.508 113 N HA 0.160 4.871 4.740 -0.049 0.000 0.264 113 N C 0.109 175.663 175.510 0.075 0.000 1.216 113 N CA -0.095 52.984 53.050 0.050 0.000 0.943 113 N CB 0.681 39.197 38.487 0.048 0.000 1.113 113 N HN 0.354 nan 8.380 nan 0.000 0.447 114 R N 0.263 120.817 120.500 0.091 0.000 2.784 114 R HA 0.056 4.366 4.340 -0.049 0.000 0.266 114 R C -0.124 176.243 176.300 0.112 0.000 1.044 114 R CA -0.321 55.851 56.100 0.119 0.000 1.151 114 R CB 0.365 30.745 30.300 0.134 0.000 1.037 114 R HN 0.396 nan 8.270 nan 0.000 0.478 115 D N 1.711 122.187 120.400 0.127 0.000 2.342 115 D HA -0.057 4.553 4.640 -0.049 0.000 0.260 115 D C 0.579 176.927 176.300 0.080 0.000 1.278 115 D CA 0.091 54.157 54.000 0.110 0.000 0.910 115 D CB 1.053 41.920 40.800 0.111 0.000 1.079 115 D HN 0.506 nan 8.370 nan 0.000 0.496 116 Q N 3.692 123.532 119.800 0.067 0.000 2.096 116 Q HA -0.221 4.090 4.340 -0.049 0.000 0.208 116 Q C 1.835 177.858 176.000 0.039 0.000 0.993 116 Q CA 1.507 57.340 55.803 0.050 0.000 0.862 116 Q CB -0.026 28.737 28.738 0.042 0.000 0.915 116 Q HN 0.597 nan 8.270 nan 0.000 0.416 117 R N -0.427 120.093 120.500 0.035 0.000 2.093 117 R HA 0.042 4.353 4.340 -0.049 0.000 0.224 117 R C 2.124 178.434 176.300 0.017 0.000 1.101 117 R CA 0.817 56.930 56.100 0.021 0.000 0.979 117 R CB 0.235 30.544 30.300 0.014 0.000 0.877 117 R HN 0.101 nan 8.270 nan 0.000 0.441 118 R N -0.744 119.771 120.500 0.024 0.000 2.279 118 R HA 0.118 4.428 4.340 -0.049 0.000 0.195 118 R C -0.311 176.010 176.300 0.034 0.000 0.905 118 R CA -0.113 55.997 56.100 0.016 0.000 1.044 118 R CB 0.556 30.857 30.300 0.002 0.000 1.056 118 R HN 0.033 nan 8.270 nan 0.000 0.535 119 D N 2.733 123.170 120.400 0.062 0.000 2.304 119 D HA 0.141 4.751 4.640 -0.049 0.000 0.250 119 D C -2.238 174.108 176.300 0.075 0.000 1.107 119 D CA -1.751 52.303 54.000 0.089 0.000 0.885 119 D CB 1.280 42.158 40.800 0.131 0.000 1.192 119 D HN -0.037 nan 8.370 nan 0.000 0.436 120 P HA 0.072 nan 4.420 nan 0.000 0.268 120 P C -1.975 175.353 177.300 0.048 0.000 1.204 120 P CA -1.061 62.065 63.100 0.043 0.000 0.768 120 P CB 0.420 32.136 31.700 0.027 0.000 0.842 121 P HA -0.173 nan 4.420 nan 0.000 0.225 121 P C 1.531 178.816 177.300 -0.025 0.000 1.148 121 P CA 1.125 64.231 63.100 0.010 0.000 0.779 121 P CB 0.027 31.726 31.700 -0.001 0.000 0.780 122 Q N -0.317 119.422 119.800 -0.102 0.000 2.197 122 Q HA -0.179 4.132 4.340 -0.049 0.000 0.207 122 Q C -0.165 175.648 176.000 -0.310 0.000 0.984 122 Q CA 1.308 56.950 55.803 -0.269 0.000 0.869 122 Q CB -0.344 28.120 28.738 -0.458 0.000 0.906 122 Q HN 0.213 nan 8.270 nan 0.000 0.426 123 Y N 0.433 120.783 120.300 0.083 0.000 2.686 123 Y HA 0.310 4.831 4.550 -0.049 0.000 0.331 123 Y C -1.826 174.114 175.900 0.067 0.000 0.996 123 Y CA -2.966 55.188 58.100 0.090 0.000 1.293 123 Y CB 1.580 40.142 38.460 0.170 0.000 1.092 123 Y HN 0.123 nan 8.280 nan 0.000 0.524 124 P HA -0.102 nan 4.420 nan 0.000 0.218 124 P C 0.099 177.458 177.300 0.099 0.000 1.149 124 P CA 1.094 64.260 63.100 0.110 0.000 0.817 124 P CB 0.848 32.590 31.700 0.071 0.000 0.785 125 V N 1.371 121.339 119.914 0.090 0.000 2.495 125 V HA 0.380 4.470 4.120 -0.049 0.000 0.298 125 V C 0.215 176.292 176.094 -0.029 0.000 1.031 125 V CA -0.828 61.482 62.300 0.017 0.000 0.871 125 V CB 2.159 33.960 31.823 -0.036 0.000 0.988 125 V HN -0.069 nan 8.190 nan 0.000 0.432 126 V N 2.830 122.710 119.914 -0.057 0.000 3.078 126 V HA 0.775 4.866 4.120 -0.049 0.000 0.311 126 V C -2.858 173.086 176.094 -0.250 0.000 1.138 126 V CA -2.630 59.585 62.300 -0.142 0.000 1.007 126 V CB 2.407 34.278 31.823 0.080 0.000 1.045 126 V HN 0.653 nan 8.190 nan 0.000 0.432 127 P HA 0.306 nan 4.420 nan 0.000 0.275 127 P C 0.295 177.262 177.300 -0.556 0.000 1.227 127 P CA 0.121 62.781 63.100 -0.734 0.000 0.781 127 P CB 1.729 32.546 31.700 -1.473 0.000 0.906 128 V N -1.286 118.412 119.914 -0.360 0.000 3.451 128 V HA 0.427 4.518 4.120 -0.049 0.000 0.288 128 V C -0.013 175.924 176.094 -0.260 0.000 1.502 128 V CA 0.377 62.577 62.300 -0.166 0.000 1.026 128 V CB -0.599 31.098 31.823 -0.209 0.000 0.840 128 V HN 0.520 nan 8.190 nan 0.000 0.437 129 H N 0.403 119.556 119.070 0.137 0.000 3.112 129 H HA 0.528 5.053 4.556 -0.050 0.000 0.347 129 H C -1.716 173.750 175.328 0.230 0.000 1.188 129 H CA -0.667 55.527 56.048 0.242 0.000 1.240 129 H CB 2.495 32.289 29.762 0.052 0.000 1.920 129 H HN 0.187 nan 8.280 nan 0.000 0.535 130 L N 2.740 124.140 121.223 0.296 0.000 2.282 130 L HA 0.201 4.511 4.340 -0.049 0.000 0.287 130 L C 0.875 177.757 176.870 0.020 0.000 1.075 130 L CA 0.238 55.096 54.840 0.030 0.000 0.839 130 L CB 0.314 41.991 42.059 -0.637 0.000 1.219 130 L HN 0.656 nan 8.230 nan 0.000 0.434 131 D N 3.074 123.504 120.400 0.051 0.000 2.162 131 D HA 0.032 4.642 4.640 -0.049 0.000 0.203 131 D C 0.347 176.645 176.300 -0.004 0.000 0.967 131 D CA 0.952 54.960 54.000 0.014 0.000 0.840 131 D CB 0.394 41.197 40.800 0.006 0.000 0.972 131 D HN 0.563 nan 8.370 nan 0.000 0.482 132 R N -0.887 119.614 120.500 0.001 0.000 2.739 132 R HA 0.349 4.659 4.340 -0.049 0.000 0.266 132 R C -1.702 174.606 176.300 0.012 0.000 1.044 132 R CA -0.610 55.488 56.100 -0.004 0.000 0.885 132 R CB 0.843 31.140 30.300 -0.006 0.000 1.260 132 R HN 0.031 nan 8.270 nan 0.000 0.477 133 I N 2.675 123.249 120.570 0.007 0.000 2.433 133 I HA 0.649 4.790 4.170 -0.049 0.000 0.292 133 I C -0.212 175.927 176.117 0.038 0.000 1.001 133 I CA -0.875 60.446 61.300 0.036 0.000 1.119 133 I CB 1.508 39.517 38.000 0.014 0.000 1.289 133 I HN 0.351 nan 8.210 nan 0.000 0.438 134 I N 0.000 120.624 120.570 0.090 0.000 2.984 134 I HA 0.000 4.140 4.170 -0.049 0.000 0.288 134 I CA 0.000 61.378 61.300 0.130 0.000 1.566 134 I CB 0.000 38.076 38.000 0.127 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494