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 1io5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 4.337 4.320 0.029 0.000 0.191 1 K C 0.000 176.692 176.600 0.154 0.000 0.988 1 K CA 0.000 56.331 56.287 0.073 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 V N 4.670 124.644 119.914 0.100 0.000 2.389 2 V HA 0.208 4.490 4.120 0.271 0.000 0.264 2 V C 0.781 176.967 176.094 0.153 0.000 1.049 2 V CA -0.657 61.752 62.300 0.182 0.000 0.932 2 V CB -0.102 31.805 31.823 0.140 0.000 1.011 2 V HN 0.128 nan 8.190 nan 0.000 0.475 3 F N 5.300 125.284 119.950 0.057 0.000 2.429 3 F HA 0.129 4.623 4.527 -0.055 0.000 0.348 3 F C 1.513 177.252 175.800 -0.102 0.000 1.109 3 F CA -0.585 57.382 58.000 -0.056 0.000 1.232 3 F CB 0.603 39.513 39.000 -0.151 0.000 1.157 3 F HN 0.008 nan 8.300 nan 0.000 0.564 4 G N 2.826 111.619 108.800 -0.012 0.000 2.486 4 G HA2 0.195 4.214 3.960 0.097 0.000 0.272 4 G HA3 0.195 4.139 3.960 -0.026 0.000 0.272 4 G C -0.448 174.237 174.900 -0.357 0.000 1.426 4 G CA -0.568 44.507 45.100 -0.041 0.000 1.058 4 G HN 0.199 nan 8.290 nan 0.000 0.531 5 R N -1.495 118.873 120.500 -0.220 0.000 2.062 5 R HA 0.037 3.825 4.340 -0.921 0.000 0.218 5 R C 1.997 178.202 176.300 -0.159 0.000 1.161 5 R CA -0.215 55.700 56.100 -0.308 0.000 0.994 5 R CB -0.072 30.313 30.300 0.141 0.000 0.888 5 R HN 0.017 nan 8.270 nan 0.000 0.442 6 c N 0.489 119.065 118.600 -0.040 0.000 2.432 6 c HA 0.120 4.691 4.570 0.002 0.000 0.282 6 c C 1.452 175.528 174.090 -0.024 0.000 1.388 6 c CA -0.774 55.548 56.329 -0.012 0.000 1.777 6 c CB -1.655 40.861 42.510 0.010 0.000 1.882 6 c HN 0.079 nan 8.230 nan 0.000 0.520 7 E N 0.636 120.815 120.200 -0.035 0.000 2.031 7 E HA -0.270 4.082 4.350 0.003 0.000 0.193 7 E C 1.964 178.617 176.600 0.088 0.000 0.994 7 E CA 0.827 57.231 56.400 0.007 0.000 0.800 7 E CB -0.006 29.677 29.700 -0.028 0.000 0.752 7 E HN 0.027 nan 8.360 nan 0.000 0.447 8 L N 1.523 122.774 121.223 0.047 0.000 1.970 8 L HA -0.260 4.110 4.340 0.049 0.000 0.212 8 L C 1.913 178.712 176.870 -0.118 0.000 1.071 8 L CA 1.307 56.110 54.840 -0.061 0.000 0.751 8 L CB -1.078 40.763 42.059 -0.364 0.000 0.889 8 L HN 0.091 nan 8.230 nan 0.000 0.432 9 A N 0.240 122.993 122.820 -0.111 0.000 1.985 9 A HA -0.398 3.879 4.320 -0.072 0.000 0.223 9 A C 2.071 179.628 177.584 -0.044 0.000 1.189 9 A CA 0.877 52.877 52.037 -0.062 0.000 0.658 9 A CB -0.464 18.531 19.000 -0.009 0.000 0.820 9 A HN 0.408 nan 8.150 nan 0.000 0.464 10 A N -0.991 121.817 122.820 -0.020 0.000 1.975 10 A HA 0.377 4.695 4.320 -0.003 0.000 0.215 10 A C 2.435 180.024 177.584 0.009 0.000 1.170 10 A CA 1.515 53.552 52.037 0.001 0.000 0.656 10 A CB -0.789 18.221 19.000 0.017 0.000 0.821 10 A HN 1.081 nan 8.150 nan 0.000 0.449 11 A N -0.214 122.607 122.820 0.001 0.000 1.930 11 A HA -0.084 4.285 4.320 0.083 0.000 0.217 11 A C 2.245 179.781 177.584 -0.080 0.000 1.175 11 A CA 1.689 53.717 52.037 -0.016 0.000 0.627 11 A CB -0.506 18.453 19.000 -0.068 0.000 0.815 11 A HN 0.510 nan 8.150 nan 0.000 0.443 12 M N -0.166 119.331 119.600 -0.172 0.000 2.077 12 M HA -0.273 4.027 4.480 -0.299 0.000 0.261 12 M C 2.167 178.379 176.300 -0.147 0.000 1.070 12 M CA 0.612 55.771 55.300 -0.234 0.000 1.125 12 M CB -0.460 31.962 32.600 -0.296 0.000 1.339 12 M HN 0.116 nan 8.290 nan 0.000 0.409 13 K N 0.911 121.251 120.400 -0.100 0.000 2.077 13 K HA -0.258 4.013 4.320 -0.083 0.000 0.213 13 K C 2.446 179.018 176.600 -0.045 0.000 1.051 13 K CA 1.495 57.743 56.287 -0.065 0.000 0.929 13 K CB -0.024 32.460 32.500 -0.027 0.000 0.715 13 K HN 0.148 nan 8.250 nan 0.000 0.451 14 R N -1.028 119.469 120.500 -0.004 0.000 2.200 14 R HA -0.040 4.270 4.340 -0.049 0.000 0.208 14 R C 1.920 178.159 176.300 -0.101 0.000 1.033 14 R CA 0.927 57.009 56.100 -0.031 0.000 1.000 14 R CB -0.115 30.180 30.300 -0.007 0.000 0.906 14 R HN 0.315 nan 8.270 nan 0.000 0.462 15 H N -0.054 118.930 119.070 -0.144 0.000 2.555 15 H HA 0.004 4.483 4.556 -0.128 0.000 0.269 15 H C -0.079 175.130 175.328 -0.198 0.000 0.988 15 H CA -0.152 55.795 56.048 -0.168 0.000 1.178 15 H CB 0.402 30.039 29.762 -0.209 0.000 1.373 15 H HN -0.053 nan 8.280 nan 0.000 0.588 16 G N 0.621 109.352 108.800 -0.115 0.000 2.215 16 G HA2 -0.087 3.829 3.960 -0.072 0.000 0.198 16 G HA3 -0.087 3.814 3.960 -0.098 0.000 0.198 16 G C -0.156 174.618 174.900 -0.210 0.000 1.047 16 G CA -0.237 44.791 45.100 -0.119 0.000 0.747 16 G HN -0.064 nan 8.290 nan 0.000 0.495 17 L N 0.014 121.021 121.223 -0.359 0.000 2.664 17 L HA 0.183 4.120 4.340 -0.672 0.000 0.233 17 L C 0.068 176.691 176.870 -0.411 0.000 1.113 17 L CA -0.544 53.877 54.840 -0.698 0.000 0.896 17 L CB -0.054 41.229 42.059 -1.292 0.000 1.163 17 L HN -0.338 nan 8.230 nan 0.000 0.497 18 D N 2.459 122.760 120.400 -0.165 0.000 2.455 18 D HA 0.046 4.714 4.640 0.048 0.000 0.234 18 D C 0.335 176.692 176.300 0.095 0.000 1.224 18 D CA 0.347 54.348 54.000 0.001 0.000 0.999 18 D CB -0.076 40.725 40.800 0.001 0.000 1.072 18 D HN -0.067 nan 8.370 nan 0.000 0.514 19 N N 1.078 119.905 118.700 0.212 0.000 3.127 19 N HA -0.259 4.621 4.740 0.233 0.000 0.243 19 N C -0.991 174.649 175.510 0.217 0.000 1.090 19 N CA 0.082 53.253 53.050 0.201 0.000 0.841 19 N CB -1.236 37.314 38.487 0.105 0.000 1.115 19 N HN 0.202 nan 8.380 nan 0.000 0.542 20 Y N 2.807 123.224 120.300 0.196 0.000 2.436 20 Y HA -0.092 4.517 4.550 0.098 0.000 0.336 20 Y C 0.575 176.655 175.900 0.299 0.000 1.049 20 Y CA 0.368 58.575 58.100 0.179 0.000 1.294 20 Y CB 0.583 39.100 38.460 0.095 0.000 1.179 20 Y HN -0.322 nan 8.280 nan 0.000 0.520 21 R N 3.633 123.903 120.500 -0.383 0.000 3.977 21 R HA -0.160 4.029 4.340 -0.252 0.000 0.428 21 R C 0.432 176.746 176.300 0.023 0.000 1.079 21 R CA -0.522 55.490 56.100 -0.147 0.000 1.269 21 R CB -1.256 29.111 30.300 0.112 0.000 1.856 21 R HN 0.677 nan 8.270 nan 0.000 0.551 22 G N -1.979 106.844 108.800 0.039 0.000 2.148 22 G HA2 -0.311 3.633 3.960 -0.028 0.000 0.203 22 G HA3 -0.311 3.566 3.960 -0.139 0.000 0.203 22 G C -0.333 174.490 174.900 -0.129 0.000 0.993 22 G CA 0.074 45.140 45.100 -0.057 0.000 0.661 22 G HN 0.255 nan 8.290 nan 0.000 0.518 23 Y N 2.219 122.595 120.300 0.126 0.000 2.331 23 Y HA 0.191 4.763 4.550 0.037 0.000 0.338 23 Y C 1.134 177.203 175.900 0.282 0.000 0.992 23 Y CA -0.968 57.189 58.100 0.095 0.000 1.121 23 Y CB 1.079 39.445 38.460 -0.156 0.000 1.184 23 Y HN -0.094 nan 8.280 nan 0.000 0.469 24 S N 3.267 119.154 115.700 0.313 0.000 2.617 24 S HA 0.106 4.744 4.470 0.280 0.000 0.259 24 S C 1.417 176.297 174.600 0.466 0.000 1.301 24 S CA -0.694 57.692 58.200 0.310 0.000 0.984 24 S CB 0.688 64.009 63.200 0.202 0.000 0.954 24 S HN 0.213 nan 8.310 nan 0.000 0.572 25 L N 1.445 122.876 121.223 0.346 0.000 2.042 25 L HA -0.160 4.401 4.340 0.369 0.000 0.210 25 L C 2.338 179.396 176.870 0.313 0.000 1.076 25 L CA 0.646 55.679 54.840 0.322 0.000 0.749 25 L CB -0.570 41.580 42.059 0.152 0.000 0.893 25 L HN 0.061 nan 8.230 nan 0.000 0.432 26 G N -0.230 108.726 108.800 0.260 0.000 2.469 26 G HA2 -0.245 3.889 3.960 0.291 0.000 0.219 26 G HA3 -0.245 3.882 3.960 0.279 0.000 0.219 26 G C 1.057 176.076 174.900 0.199 0.000 1.150 26 G CA 0.301 45.559 45.100 0.263 0.000 0.763 26 G HN 0.335 nan 8.290 nan 0.000 0.561 27 N N 0.210 119.015 118.700 0.175 0.000 2.120 27 N HA -0.164 4.748 4.740 0.286 0.000 0.188 27 N C 1.660 177.037 175.510 -0.222 0.000 1.024 27 N CA 0.059 53.146 53.050 0.063 0.000 0.852 27 N CB -0.034 38.412 38.487 -0.068 0.000 1.003 27 N HN 0.094 nan 8.380 nan 0.000 0.424 28 W N 0.735 121.941 121.300 -0.157 0.000 2.355 28 W HA -0.088 4.303 4.660 -0.448 0.000 0.309 28 W C 1.780 178.114 176.519 -0.307 0.000 1.206 28 W CA -0.243 56.920 57.345 -0.303 0.000 1.284 28 W CB -0.440 28.864 29.460 -0.259 0.000 1.145 28 W HN -0.356 nan 8.180 nan 0.000 0.502 29 V N -0.394 119.504 119.914 -0.026 0.000 2.255 29 V HA -0.405 3.633 4.120 -0.138 0.000 0.247 29 V C 1.812 177.606 176.094 -0.500 0.000 1.051 29 V CA 0.994 63.180 62.300 -0.191 0.000 1.018 29 V CB -0.252 31.503 31.823 -0.114 0.000 0.641 29 V HN -0.109 nan 8.190 nan 0.000 0.445 30 c N 0.845 119.033 118.600 -0.687 0.000 2.401 30 c HA -0.180 3.385 4.570 -1.675 0.000 0.276 30 c C 3.086 176.879 174.090 -0.495 0.000 1.233 30 c CA 0.886 56.684 56.329 -0.885 0.000 1.753 30 c CB -0.898 41.413 42.510 -0.331 0.000 2.029 30 c HN 0.578 nan 8.230 nan 0.000 0.478 31 A N 1.731 124.390 122.820 -0.268 0.000 1.859 31 A HA -0.349 3.945 4.320 -0.044 0.000 0.218 31 A C 2.380 179.838 177.584 -0.211 0.000 1.209 31 A CA 1.091 52.995 52.037 -0.223 0.000 0.639 31 A CB -0.800 17.897 19.000 -0.505 0.000 0.835 31 A HN 0.555 nan 8.150 nan 0.000 0.450 32 A N 0.070 122.747 122.820 -0.238 0.000 2.066 32 A HA -0.046 4.208 4.320 -0.110 0.000 0.218 32 A C 1.756 179.206 177.584 -0.224 0.000 1.157 32 A CA -0.232 51.716 52.037 -0.148 0.000 0.670 32 A CB -0.188 18.772 19.000 -0.068 0.000 0.804 32 A HN 0.147 nan 8.150 nan 0.000 0.453 33 K N 0.083 120.203 120.400 -0.465 0.000 2.026 33 K HA -0.172 3.438 4.320 -1.183 0.000 0.208 33 K C 2.130 178.354 176.600 -0.626 0.000 1.048 33 K CA 0.469 56.220 56.287 -0.893 0.000 0.929 33 K CB -0.337 31.323 32.500 -1.400 0.000 0.713 33 K HN 0.214 nan 8.250 nan 0.000 0.439 34 F N 1.065 120.880 119.950 -0.225 0.000 2.743 34 F HA 0.177 4.634 4.527 -0.116 0.000 0.297 34 F C 2.028 177.783 175.800 -0.076 0.000 1.131 34 F CA 0.055 57.983 58.000 -0.119 0.000 1.426 34 F CB -0.252 38.709 39.000 -0.065 0.000 1.116 34 F HN -0.184 nan 8.300 nan 0.000 0.583 35 E N -0.628 119.610 120.200 0.064 0.000 2.472 35 E HA 0.047 4.455 4.350 0.097 0.000 0.196 35 E C 0.648 177.260 176.600 0.019 0.000 1.033 35 E CA 0.092 56.531 56.400 0.065 0.000 0.886 35 E CB 0.450 30.197 29.700 0.078 0.000 0.944 35 E HN 0.225 nan 8.360 nan 0.000 0.492 36 S N -1.778 113.901 115.700 -0.036 0.000 2.389 36 S HA 0.064 4.530 4.470 -0.006 0.000 0.261 36 S C 0.212 174.764 174.600 -0.081 0.000 0.992 36 S CA -0.142 58.040 58.200 -0.029 0.000 1.497 36 S CB 0.015 63.218 63.200 0.004 0.000 1.217 36 S HN -0.290 nan 8.310 nan 0.000 0.633 37 N N 2.543 121.104 118.700 -0.230 0.000 2.780 37 N HA -0.252 4.084 4.740 -0.674 0.000 0.248 37 N C -0.594 174.744 175.510 -0.287 0.000 1.102 37 N CA 0.130 52.946 53.050 -0.389 0.000 0.697 37 N CB -1.434 36.953 38.487 -0.167 0.000 1.028 37 N HN 0.132 nan 8.380 nan 0.000 0.554 38 F N -4.917 115.008 119.950 -0.041 0.000 2.890 38 F HA -0.370 4.117 4.527 -0.066 0.000 0.346 38 F C 0.025 175.857 175.800 0.053 0.000 0.660 38 F CA -0.266 57.731 58.000 -0.006 0.000 1.091 38 F CB -1.760 37.274 39.000 0.056 0.000 1.535 38 F HN -0.077 nan 8.300 nan 0.000 0.314 39 N N 2.627 121.429 118.700 0.171 0.000 2.470 39 N HA 0.159 5.005 4.740 0.177 0.000 0.268 39 N C 1.054 176.632 175.510 0.113 0.000 1.136 39 N CA -0.469 52.664 53.050 0.139 0.000 0.961 39 N CB 0.617 39.152 38.487 0.080 0.000 1.067 39 N HN -0.024 nan 8.380 nan 0.000 0.468 40 T N 5.662 120.295 114.554 0.132 0.000 3.081 40 T HA 0.143 4.530 4.350 0.062 0.000 0.250 40 T C 1.430 176.187 174.700 0.094 0.000 1.100 40 T CA 1.045 63.203 62.100 0.096 0.000 1.038 40 T CB 0.426 69.365 68.868 0.118 0.000 0.962 40 T HN 0.382 nan 8.240 nan 0.000 0.516 41 Q N 1.608 121.465 119.800 0.094 0.000 2.280 41 Q HA 0.175 4.572 4.340 0.094 0.000 0.201 41 Q C 0.263 176.310 176.000 0.079 0.000 0.890 41 Q CA -0.604 55.251 55.803 0.087 0.000 0.947 41 Q CB 0.182 28.965 28.738 0.075 0.000 1.081 41 Q HN 0.015 nan 8.270 nan 0.000 0.502 42 A N 1.936 124.798 122.820 0.070 0.000 2.409 42 A HA 0.217 4.558 4.320 0.035 0.000 0.262 42 A C -0.578 177.022 177.584 0.028 0.000 1.113 42 A CA -0.462 51.601 52.037 0.044 0.000 0.790 42 A CB 0.393 19.415 19.000 0.037 0.000 1.046 42 A HN -0.070 nan 8.150 nan 0.000 0.496 43 T N -0.642 113.899 114.554 -0.022 0.000 2.883 43 T HA 0.316 4.539 4.350 -0.212 0.000 0.296 43 T C -0.183 174.431 174.700 -0.144 0.000 1.117 43 T CA -0.938 61.077 62.100 -0.143 0.000 1.006 43 T CB 1.439 70.223 68.868 -0.141 0.000 1.191 43 T HN -0.048 nan 8.240 nan 0.000 0.508 44 N N 0.916 119.482 118.700 -0.223 0.000 2.697 44 N HA -0.017 4.667 4.740 -0.093 0.000 0.271 44 N C -0.388 175.036 175.510 -0.143 0.000 1.149 44 N CA 0.433 53.405 53.050 -0.130 0.000 0.939 44 N CB 1.665 40.110 38.487 -0.071 0.000 1.534 44 N HN 0.239 nan 8.380 nan 0.000 0.556 45 R N 3.972 124.412 120.500 -0.100 0.000 2.370 45 R HA 0.009 4.293 4.340 -0.093 0.000 0.309 45 R C -0.176 176.101 176.300 -0.038 0.000 1.059 45 R CA -0.340 55.718 56.100 -0.070 0.000 0.981 45 R CB 0.551 30.828 30.300 -0.038 0.000 0.972 45 R HN 0.236 nan 8.270 nan 0.000 0.437 46 N N 3.540 122.225 118.700 -0.026 0.000 2.408 46 N HA 0.131 4.869 4.740 -0.004 0.000 0.260 46 N C 1.298 176.809 175.510 0.002 0.000 1.242 46 N CA -0.265 52.783 53.050 -0.003 0.000 0.959 46 N CB 1.115 39.611 38.487 0.015 0.000 1.201 46 N HN 0.119 nan 8.380 nan 0.000 0.511 47 T N 0.572 115.131 114.554 0.008 0.000 2.643 47 T HA -0.256 4.097 4.350 0.004 0.000 0.264 47 T C 1.040 175.745 174.700 0.008 0.000 1.045 47 T CA 1.054 63.159 62.100 0.008 0.000 1.155 47 T CB 0.155 69.030 68.868 0.011 0.000 0.863 47 T HN 0.103 nan 8.240 nan 0.000 0.420 48 D N 1.174 121.582 120.400 0.014 0.000 2.362 48 D HA -0.180 4.463 4.640 0.005 0.000 0.215 48 D C 1.707 178.007 176.300 -0.001 0.000 0.978 48 D CA 0.299 54.304 54.000 0.008 0.000 0.921 48 D CB 0.100 40.910 40.800 0.017 0.000 0.895 48 D HN 0.353 nan 8.370 nan 0.000 0.494 49 G N 0.750 109.552 108.800 0.003 0.000 2.259 49 G HA2 -0.261 3.701 3.960 0.003 0.000 0.217 49 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 49 G C 0.055 174.962 174.900 0.011 0.000 1.001 49 G CA -0.360 44.741 45.100 0.002 0.000 0.627 49 G HN 0.088 nan 8.290 nan 0.000 0.501 50 S N 1.580 117.289 115.700 0.015 0.000 2.608 50 S HA 0.147 4.649 4.470 0.053 0.000 0.261 50 S C 0.284 174.903 174.600 0.031 0.000 1.314 50 S CA -0.690 57.535 58.200 0.041 0.000 0.992 50 S CB 0.611 63.841 63.200 0.051 0.000 0.935 50 S HN -0.307 nan 8.310 nan 0.000 0.564 51 T N 1.335 115.920 114.554 0.051 0.000 2.893 51 T HA 0.301 4.566 4.350 -0.141 0.000 0.291 51 T C -0.045 174.493 174.700 -0.270 0.000 1.028 51 T CA -0.616 61.393 62.100 -0.151 0.000 0.995 51 T CB 1.145 69.864 68.868 -0.247 0.000 1.051 51 T HN 0.090 nan 8.240 nan 0.000 0.470 52 D N 2.939 123.106 120.400 -0.390 0.000 2.175 52 D HA 0.273 4.910 4.640 -0.006 0.000 0.248 52 D C -0.023 175.976 176.300 -0.502 0.000 1.047 52 D CA -0.124 53.739 54.000 -0.228 0.000 0.883 52 D CB 1.061 41.815 40.800 -0.078 0.000 1.180 52 D HN 0.156 nan 8.370 nan 0.000 0.438 53 Y N 0.538 120.888 120.300 0.083 0.000 2.361 53 Y HA 0.076 4.661 4.550 0.059 0.000 0.328 53 Y C 0.947 176.887 175.900 0.065 0.000 1.044 53 Y CA -0.263 57.879 58.100 0.069 0.000 1.085 53 Y CB 1.456 39.958 38.460 0.069 0.000 1.194 53 Y HN 0.124 nan 8.280 nan 0.000 0.438 54 G N 3.871 112.786 108.800 0.192 0.000 2.384 54 G HA2 -0.099 3.928 3.960 0.112 0.000 0.668 54 G HA3 -0.099 3.933 3.960 0.120 0.000 0.668 54 G C -0.234 174.709 174.900 0.072 0.000 1.280 54 G CA -0.821 44.352 45.100 0.122 0.000 0.992 54 G HN -0.149 nan 8.290 nan 0.000 0.512 55 I N 0.185 120.773 120.570 0.030 0.000 3.428 55 I HA 0.169 4.353 4.170 0.025 0.000 0.286 55 I C 1.517 177.623 176.117 -0.018 0.000 1.287 55 I CA -0.183 61.117 61.300 -0.001 0.000 1.396 55 I CB 0.181 38.145 38.000 -0.060 0.000 1.062 55 I HN -0.000 nan 8.210 nan 0.000 0.471 56 L N 0.316 121.548 121.223 0.016 0.000 2.766 56 L HA 0.171 4.468 4.340 -0.071 0.000 0.242 56 L C -0.402 176.583 176.870 0.193 0.000 1.136 56 L CA -0.072 54.784 54.840 0.028 0.000 0.933 56 L CB 0.243 42.315 42.059 0.021 0.000 1.241 56 L HN -0.300 nan 8.230 nan 0.000 0.522 57 Q N 0.908 120.801 119.800 0.155 0.000 2.397 57 Q HA -0.263 4.146 4.340 0.115 0.000 0.339 57 Q C -0.841 175.287 176.000 0.213 0.000 1.314 57 Q CA 0.235 56.134 55.803 0.160 0.000 0.927 57 Q CB -1.591 27.234 28.738 0.145 0.000 1.037 57 Q HN 0.005 nan 8.270 nan 0.000 0.305 58 I N 3.023 123.718 120.570 0.207 0.000 2.410 58 I HA 0.202 4.459 4.170 0.145 0.000 0.286 58 I C -0.641 175.654 176.117 0.297 0.000 1.009 58 I CA -0.556 60.873 61.300 0.215 0.000 1.111 58 I CB 0.755 38.881 38.000 0.210 0.000 1.262 58 I HN -0.014 nan 8.210 nan 0.000 0.443 59 N N 4.651 123.520 118.700 0.282 0.000 2.444 59 N HA 0.095 4.999 4.740 0.273 0.000 0.255 59 N C 0.915 176.651 175.510 0.376 0.000 1.255 59 N CA -0.537 52.698 53.050 0.308 0.000 0.933 59 N CB 0.861 39.497 38.487 0.250 0.000 1.143 59 N HN -0.129 nan 8.380 nan 0.000 0.453 60 S N 0.836 116.728 115.700 0.321 0.000 2.575 60 S HA 0.173 4.764 4.470 0.202 0.000 0.215 60 S C 1.750 176.396 174.600 0.078 0.000 0.966 60 S CA -0.586 57.743 58.200 0.215 0.000 0.911 60 S CB -0.442 62.896 63.200 0.230 0.000 0.780 60 S HN 0.225 nan 8.310 nan 0.000 0.514 61 R N 1.275 121.806 120.500 0.051 0.000 2.062 61 R HA -0.034 4.184 4.340 -0.203 0.000 0.229 61 R C 2.330 178.423 176.300 -0.344 0.000 1.128 61 R CA 1.012 57.002 56.100 -0.184 0.000 0.960 61 R CB 0.016 30.166 30.300 -0.249 0.000 0.855 61 R HN -0.010 nan 8.270 nan 0.000 0.432 62 W N -1.613 119.601 121.300 -0.143 0.000 2.998 62 W HA 0.289 4.667 4.660 -0.470 0.000 0.336 62 W C 0.890 176.856 176.519 -0.921 0.000 1.112 62 W CA -0.928 56.085 57.345 -0.554 0.000 1.682 62 W CB 0.171 29.198 29.460 -0.721 0.000 1.065 62 W HN 0.010 nan 8.180 nan 0.000 0.570 63 W N -1.111 120.304 121.300 0.193 0.000 2.520 63 W HA 0.295 5.033 4.660 0.130 0.000 0.272 63 W C 0.461 177.027 176.519 0.078 0.000 0.984 63 W CA -0.338 57.085 57.345 0.129 0.000 1.314 63 W CB -0.047 29.482 29.460 0.116 0.000 0.945 63 W HN -0.277 nan 8.180 nan 0.000 0.596 64 c N -0.427 118.301 118.600 0.214 0.000 3.241 64 c HA 0.494 5.118 4.570 0.091 0.000 0.312 64 c C -0.565 173.538 174.090 0.021 0.000 1.350 64 c CA -1.236 55.155 56.329 0.102 0.000 1.415 64 c CB 0.888 43.449 42.510 0.084 0.000 1.770 64 c HN -0.199 nan 8.230 nan 0.000 0.466 65 N N 1.730 120.413 118.700 -0.029 0.000 2.408 65 N HA 0.236 4.955 4.740 -0.035 0.000 0.280 65 N C 0.258 175.710 175.510 -0.096 0.000 1.002 65 N CA 0.046 53.067 53.050 -0.048 0.000 0.907 65 N CB 0.916 39.379 38.487 -0.040 0.000 1.161 65 N HN 0.129 nan 8.380 nan 0.000 0.488 66 D N 3.258 123.610 120.400 -0.080 0.000 2.441 66 D HA 0.132 4.661 4.640 -0.185 0.000 0.210 66 D C 0.991 177.268 176.300 -0.038 0.000 1.102 66 D CA -0.444 53.492 54.000 -0.107 0.000 0.840 66 D CB 0.112 40.878 40.800 -0.057 0.000 0.990 66 D HN 0.540 nan 8.370 nan 0.000 0.505 67 G N 2.126 110.910 108.800 -0.027 0.000 2.160 67 G HA2 -0.338 3.609 3.960 -0.021 0.000 0.244 67 G HA3 -0.338 3.611 3.960 -0.017 0.000 0.244 67 G C 0.678 175.577 174.900 -0.002 0.000 1.022 67 G CA 0.470 45.560 45.100 -0.017 0.000 0.741 67 G HN 0.688 nan 8.290 nan 0.000 0.508 68 R N -0.565 119.939 120.500 0.006 0.000 2.424 68 R HA 0.045 4.387 4.340 0.003 0.000 0.300 68 R C -0.928 175.379 176.300 0.011 0.000 0.730 68 R CA -0.365 55.743 56.100 0.013 0.000 0.969 68 R CB 0.536 30.856 30.300 0.032 0.000 1.669 68 R HN 0.113 nan 8.270 nan 0.000 0.500 69 T N 4.191 118.746 114.554 0.001 0.000 2.893 69 T HA 0.418 4.763 4.350 -0.008 0.000 0.324 69 T C -2.323 172.345 174.700 -0.052 0.000 1.082 69 T CA -1.684 60.407 62.100 -0.013 0.000 0.983 69 T CB 0.695 69.566 68.868 0.006 0.000 1.005 69 T HN -0.304 nan 8.240 nan 0.000 0.475 70 P HA 0.011 4.389 4.420 -0.070 0.000 0.281 70 P C 0.724 177.955 177.300 -0.115 0.000 1.252 70 P CA -0.290 62.766 63.100 -0.074 0.000 0.778 70 P CB 0.631 32.297 31.700 -0.056 0.000 0.895 71 G N 1.741 110.459 108.800 -0.137 0.000 2.138 71 G HA2 -0.201 3.653 3.960 -0.176 0.000 0.193 71 G HA3 -0.201 3.624 3.960 -0.225 0.000 0.193 71 G C -0.307 174.433 174.900 -0.266 0.000 0.998 71 G CA -0.490 44.489 45.100 -0.200 0.000 0.668 71 G HN 0.221 nan 8.290 nan 0.000 0.516 72 S N 0.429 116.012 115.700 -0.194 0.000 2.572 72 S HA 0.287 4.609 4.470 -0.246 0.000 0.279 72 S C 1.731 176.213 174.600 -0.196 0.000 1.341 72 S CA -0.674 57.409 58.200 -0.195 0.000 1.043 72 S CB 1.225 64.358 63.200 -0.112 0.000 0.887 72 S HN -0.218 nan 8.310 nan 0.000 0.516 73 R N 1.830 122.204 120.500 -0.209 0.000 2.167 73 R HA 0.029 4.284 4.340 -0.143 0.000 0.195 73 R C 0.135 176.372 176.300 -0.106 0.000 1.027 73 R CA -0.299 55.701 56.100 -0.166 0.000 1.114 73 R CB -0.797 29.384 30.300 -0.197 0.000 1.075 73 R HN 0.457 nan 8.270 nan 0.000 0.538 74 N N -0.190 118.454 118.700 -0.092 0.000 2.756 74 N HA -0.187 4.566 4.740 0.021 0.000 0.248 74 N C 0.301 175.807 175.510 -0.006 0.000 1.062 74 N CA -0.160 52.877 53.050 -0.022 0.000 0.696 74 N CB -0.728 37.748 38.487 -0.019 0.000 0.946 74 N HN 0.207 nan 8.380 nan 0.000 0.548 75 L N -0.932 120.257 121.223 -0.057 0.000 2.450 75 L HA -0.114 4.211 4.340 -0.025 0.000 0.224 75 L C 2.178 179.132 176.870 0.140 0.000 1.149 75 L CA 0.579 55.403 54.840 -0.026 0.000 0.816 75 L CB -0.493 41.419 42.059 -0.244 0.000 0.932 75 L HN 0.084 nan 8.230 nan 0.000 0.449 76 c N 0.031 118.756 118.600 0.209 0.000 2.590 76 c HA 0.017 4.726 4.570 0.232 0.000 0.272 76 c C 1.333 175.495 174.090 0.120 0.000 1.338 76 c CA -0.068 56.392 56.329 0.219 0.000 1.746 76 c CB -0.605 42.064 42.510 0.265 0.000 2.020 76 c HN 0.454 nan 8.230 nan 0.000 0.531 77 N N 0.561 119.312 118.700 0.084 0.000 2.688 77 N HA -0.226 4.533 4.740 0.031 0.000 0.261 77 N C -1.204 174.331 175.510 0.041 0.000 1.116 77 N CA 0.135 53.213 53.050 0.048 0.000 0.689 77 N CB -0.553 37.960 38.487 0.043 0.000 0.882 77 N HN 0.358 nan 8.380 nan 0.000 0.554 78 I N 1.676 122.267 120.570 0.035 0.000 3.458 78 I HA 0.509 4.688 4.170 0.014 0.000 0.316 78 I C -2.770 173.341 176.117 -0.010 0.000 1.202 78 I CA -2.240 59.071 61.300 0.019 0.000 0.929 78 I CB 1.629 39.651 38.000 0.037 0.000 1.340 78 I HN -0.219 nan 8.210 nan 0.000 0.481 79 P HA 0.533 5.058 4.420 -0.078 -0.152 0.292 79 P C 0.390 177.618 177.300 -0.119 0.000 1.300 79 P CA -0.919 62.137 63.100 -0.075 0.000 0.900 79 P CB 0.620 32.278 31.700 -0.071 0.000 1.139 80 c N 0.018 118.470 118.600 -0.247 0.000 2.472 80 c HA -0.100 4.334 4.570 -0.227 0.000 0.278 80 c C 1.963 175.823 174.090 -0.383 0.000 1.447 80 c CA 0.562 56.629 56.329 -0.436 0.000 1.773 80 c CB -1.606 40.211 42.510 -1.154 0.000 1.793 80 c HN 0.242 nan 8.230 nan 0.000 0.544 81 S N 1.605 117.159 115.700 -0.243 0.000 2.489 81 S HA -0.143 4.269 4.470 -0.098 0.000 0.228 81 S C 1.658 176.232 174.600 -0.043 0.000 0.995 81 S CA 0.735 58.867 58.200 -0.114 0.000 0.934 81 S CB -0.375 62.781 63.200 -0.073 0.000 0.771 81 S HN 0.030 nan 8.310 nan 0.000 0.522 82 A N 2.057 124.849 122.820 -0.046 0.000 2.119 82 A HA 0.204 4.523 4.320 -0.003 0.000 0.216 82 A C 1.291 178.879 177.584 0.007 0.000 1.152 82 A CA 0.259 52.289 52.037 -0.012 0.000 0.708 82 A CB 0.018 19.012 19.000 -0.011 0.000 0.805 82 A HN -0.102 nan 8.150 nan 0.000 0.460 83 L N 0.702 121.935 121.223 0.017 0.000 2.612 83 L HA 0.233 4.590 4.340 0.028 0.000 0.230 83 L C 1.987 178.901 176.870 0.073 0.000 1.140 83 L CA -0.541 54.330 54.840 0.051 0.000 0.896 83 L CB -0.585 41.532 42.059 0.097 0.000 1.065 83 L HN -0.080 nan 8.230 nan 0.000 0.447 84 L N -0.961 120.305 121.223 0.072 0.000 2.408 84 L HA 0.427 4.827 4.340 0.101 0.000 0.215 84 L C 1.731 178.641 176.870 0.067 0.000 1.081 84 L CA -0.566 54.326 54.840 0.087 0.000 0.840 84 L CB -0.284 41.836 42.059 0.101 0.000 1.002 84 L HN -0.227 nan 8.230 nan 0.000 0.468 85 S N 0.889 116.619 115.700 0.050 0.000 2.549 85 S HA -0.063 4.438 4.470 0.051 0.000 0.278 85 S C 1.473 176.117 174.600 0.073 0.000 1.344 85 S CA -0.483 57.747 58.200 0.050 0.000 1.025 85 S CB 1.105 64.325 63.200 0.034 0.000 0.851 85 S HN -0.103 nan 8.310 nan 0.000 0.530 86 S N 1.167 116.923 115.700 0.094 0.000 2.402 86 S HA -0.081 4.531 4.470 0.235 0.000 0.229 86 S C 0.791 175.510 174.600 0.198 0.000 1.021 86 S CA -0.013 58.291 58.200 0.172 0.000 0.974 86 S CB 0.152 63.421 63.200 0.115 0.000 0.800 86 S HN 0.079 nan 8.310 nan 0.000 0.484 87 D N 2.153 122.611 120.400 0.097 0.000 2.339 87 D HA 0.033 4.724 4.640 0.085 0.000 0.256 87 D C 0.966 177.242 176.300 -0.040 0.000 1.214 87 D CA -0.560 53.470 54.000 0.051 0.000 0.877 87 D CB 0.501 41.329 40.800 0.047 0.000 1.111 87 D HN -0.058 nan 8.370 nan 0.000 0.478 88 I N 2.530 122.998 120.570 -0.170 0.000 3.752 88 I HA 0.398 4.451 4.170 -0.195 0.000 0.313 88 I C 0.575 176.525 176.117 -0.280 0.000 1.304 88 I CA -0.002 61.130 61.300 -0.279 0.000 1.171 88 I CB -0.605 37.106 38.000 -0.482 0.000 1.038 88 I HN -0.022 nan 8.210 nan 0.000 0.427 89 T N 1.804 116.270 114.554 -0.147 0.000 2.777 89 T HA -0.146 4.237 4.350 0.054 0.000 0.266 89 T C 1.850 176.536 174.700 -0.024 0.000 1.040 89 T CA 0.995 63.089 62.100 -0.009 0.000 1.141 89 T CB 0.221 69.150 68.868 0.101 0.000 0.868 89 T HN 0.201 nan 8.240 nan 0.000 0.444 90 A N 0.656 123.460 122.820 -0.027 0.000 2.016 90 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 90 A C 2.309 179.879 177.584 -0.024 0.000 1.162 90 A CA 0.871 52.900 52.037 -0.013 0.000 0.662 90 A CB -0.253 18.747 19.000 0.001 0.000 0.812 90 A HN 0.102 nan 8.150 nan 0.000 0.450 91 S N -0.379 115.287 115.700 -0.056 0.000 2.562 91 S HA -0.106 4.361 4.470 -0.005 0.000 0.221 91 S C 1.271 175.811 174.600 -0.099 0.000 0.975 91 S CA 0.101 58.269 58.200 -0.053 0.000 0.918 91 S CB -0.109 63.046 63.200 -0.074 0.000 0.772 91 S HN 0.287 nan 8.310 nan 0.000 0.531 92 V N 1.821 121.648 119.914 -0.145 0.000 2.672 92 V HA -0.044 3.918 4.120 -0.264 0.000 0.242 92 V C 0.898 176.876 176.094 -0.192 0.000 1.059 92 V CA -0.256 61.910 62.300 -0.222 0.000 1.081 92 V CB 0.215 31.883 31.823 -0.258 0.000 0.752 92 V HN -0.276 nan 8.190 nan 0.000 0.472 93 N N 0.284 118.917 118.700 -0.111 0.000 2.364 93 N HA -0.078 4.594 4.740 -0.113 0.000 0.183 93 N C 0.977 176.462 175.510 -0.041 0.000 1.022 93 N CA 0.430 53.434 53.050 -0.077 0.000 0.883 93 N CB -0.320 38.153 38.487 -0.024 0.000 0.965 93 N HN 0.152 nan 8.380 nan 0.000 0.438 94 c N 0.567 119.154 118.600 -0.021 0.000 2.558 94 c HA 0.330 4.938 4.570 0.063 0.000 0.288 94 c C 2.103 176.180 174.090 -0.022 0.000 1.338 94 c CA -1.056 55.286 56.329 0.022 0.000 1.760 94 c CB -1.149 41.397 42.510 0.060 0.000 2.159 94 c HN 0.194 nan 8.230 nan 0.000 0.518 95 A N 1.433 124.251 122.820 -0.003 0.000 1.930 95 A HA -0.075 4.397 4.320 0.255 0.000 0.217 95 A C 1.574 179.243 177.584 0.141 0.000 1.175 95 A CA 1.069 53.188 52.037 0.138 0.000 0.627 95 A CB -0.497 18.575 19.000 0.121 0.000 0.815 95 A HN 0.114 nan 8.150 nan 0.000 0.443 96 K N 0.340 120.702 120.400 -0.064 0.000 2.032 96 K HA -0.190 4.121 4.320 -0.015 0.000 0.209 96 K C 2.201 178.895 176.600 0.156 0.000 1.048 96 K CA 0.567 56.799 56.287 -0.092 0.000 0.927 96 K CB -0.261 31.952 32.500 -0.479 0.000 0.712 96 K HN 0.298 nan 8.250 nan 0.000 0.441 97 K N 0.158 120.600 120.400 0.071 0.000 2.020 97 K HA -0.239 4.188 4.320 0.178 0.000 0.212 97 K C 2.281 178.864 176.600 -0.029 0.000 1.050 97 K CA 1.418 57.770 56.287 0.109 0.000 0.929 97 K CB -0.227 32.381 32.500 0.180 0.000 0.714 97 K HN 0.052 nan 8.250 nan 0.000 0.443 98 I N 0.248 120.586 120.570 -0.385 0.000 2.208 98 I HA -0.302 3.198 4.170 -1.117 0.000 0.245 98 I C 2.009 177.955 176.117 -0.284 0.000 1.097 98 I CA 0.723 61.556 61.300 -0.778 0.000 1.363 98 I CB -0.250 37.047 38.000 -1.172 0.000 1.051 98 I HN 0.088 nan 8.210 nan 0.000 0.413 99 V N 1.718 121.640 119.914 0.013 0.000 3.592 99 V HA 0.107 4.203 4.120 -0.039 0.000 0.272 99 V C 0.663 176.824 176.094 0.113 0.000 1.228 99 V CA 0.843 63.191 62.300 0.081 0.000 1.173 99 V CB -0.394 31.542 31.823 0.189 0.000 0.873 99 V HN 0.011 nan 8.190 nan 0.000 0.476 100 S N 0.448 116.220 115.700 0.119 0.000 2.711 100 S HA 0.294 4.829 4.470 0.108 0.000 0.247 100 S C 0.684 175.346 174.600 0.104 0.000 1.079 100 S CA -0.370 57.907 58.200 0.127 0.000 1.050 100 S CB 0.123 63.430 63.200 0.179 0.000 0.885 100 S HN 0.215 nan 8.310 nan 0.000 0.498 101 D N 1.293 121.739 120.400 0.077 0.000 2.327 101 D HA 0.265 4.975 4.640 0.117 0.000 0.205 101 D C 1.619 177.940 176.300 0.035 0.000 0.989 101 D CA 1.191 55.242 54.000 0.085 0.000 0.873 101 D CB 0.297 41.157 40.800 0.099 0.000 0.955 101 D HN 0.520 nan 8.370 nan 0.000 0.515 102 G N -0.121 108.694 108.800 0.026 0.000 2.260 102 G HA2 -0.207 3.773 3.960 0.033 0.000 0.179 102 G HA3 -0.207 3.762 3.960 0.014 0.000 0.179 102 G C 1.045 175.954 174.900 0.015 0.000 1.002 102 G CA -0.055 45.058 45.100 0.022 0.000 0.677 102 G HN 0.135 nan 8.290 nan 0.000 0.486 103 N N 1.352 120.045 118.700 -0.011 0.000 2.373 103 N HA -0.056 4.689 4.740 0.009 0.000 0.181 103 N C 1.801 177.307 175.510 -0.006 0.000 1.082 103 N CA -0.002 53.038 53.050 -0.017 0.000 0.885 103 N CB 0.269 38.714 38.487 -0.071 0.000 0.977 103 N HN 0.303 nan 8.380 nan 0.000 0.462 104 G N 1.257 110.046 108.800 -0.017 0.000 2.509 104 G HA2 -0.333 3.636 3.960 0.015 0.000 0.259 104 G HA3 -0.333 3.671 3.960 0.074 0.000 0.259 104 G C 1.244 175.961 174.900 -0.306 0.000 1.169 104 G CA -0.492 44.575 45.100 -0.054 0.000 0.953 104 G HN -0.097 nan 8.290 nan 0.000 0.563 105 M N 1.729 120.899 119.600 -0.716 0.000 2.495 105 M HA 0.063 4.430 4.480 -0.189 0.000 0.237 105 M C 1.677 177.841 176.300 -0.227 0.000 1.131 105 M CA 0.094 54.919 55.300 -0.792 0.000 1.032 105 M CB -0.386 30.867 32.600 -2.245 0.000 1.513 105 M HN 0.095 nan 8.290 nan 0.000 0.488 106 N N 1.678 120.364 118.700 -0.024 0.000 2.443 106 N HA -0.149 4.907 4.740 0.527 0.000 0.184 106 N C 1.431 176.975 175.510 0.056 0.000 1.037 106 N CA 0.235 53.422 53.050 0.228 0.000 0.896 106 N CB 0.056 38.646 38.487 0.171 0.000 0.959 106 N HN 0.134 nan 8.380 nan 0.000 0.442 107 A N 1.284 124.008 122.820 -0.160 0.000 1.917 107 A HA -0.056 4.053 4.320 -0.352 0.000 0.219 107 A C 0.501 177.803 177.584 -0.471 0.000 1.182 107 A CA 0.598 52.350 52.037 -0.475 0.000 0.633 107 A CB -0.289 18.101 19.000 -1.017 0.000 0.819 107 A HN 0.130 nan 8.150 nan 0.000 0.448 108 W N 1.449 122.698 121.300 -0.085 0.000 2.387 108 W HA 0.239 4.887 4.660 -0.020 0.000 0.310 108 W C 1.267 177.842 176.519 0.095 0.000 1.181 108 W CA -1.113 56.224 57.345 -0.013 0.000 1.333 108 W CB 0.348 29.772 29.460 -0.060 0.000 1.286 108 W HN -0.204 nan 8.180 nan 0.000 0.455 109 V N 4.785 124.814 119.914 0.192 0.000 2.332 109 V HA -0.428 3.770 4.120 0.130 0.000 0.248 109 V C 1.869 178.058 176.094 0.157 0.000 1.055 109 V CA 1.387 63.773 62.300 0.143 0.000 1.038 109 V CB -0.260 31.608 31.823 0.076 0.000 0.651 109 V HN 0.128 nan 8.190 nan 0.000 0.450 110 A N 0.089 123.025 122.820 0.195 0.000 1.948 110 A HA -0.281 4.080 4.320 0.068 0.000 0.220 110 A C 1.984 179.691 177.584 0.205 0.000 1.177 110 A CA 2.047 54.186 52.037 0.170 0.000 0.636 110 A CB -1.005 18.139 19.000 0.240 0.000 0.815 110 A HN 0.648 nan 8.150 nan 0.000 0.449 111 W N 0.223 121.587 121.300 0.106 0.000 2.453 111 W HA -0.016 4.692 4.660 0.081 0.000 0.289 111 W C 2.236 178.788 176.519 0.056 0.000 1.215 111 W CA -0.075 57.309 57.345 0.066 0.000 1.297 111 W CB -0.104 29.359 29.460 0.006 0.000 1.113 111 W HN 0.164 nan 8.180 nan 0.000 0.551 112 R N 0.218 120.795 120.500 0.128 0.000 2.235 112 R HA -0.076 4.026 4.340 -0.396 0.000 0.213 112 R C 0.860 177.061 176.300 -0.164 0.000 1.059 112 R CA 1.236 57.279 56.100 -0.095 0.000 0.997 112 R CB -0.250 30.117 30.300 0.112 0.000 0.884 112 R HN 0.143 nan 8.270 nan 0.000 0.462 113 N N -0.632 118.000 118.700 -0.115 0.000 2.181 113 N HA 0.090 4.756 4.740 -0.123 0.000 0.207 113 N C 0.449 175.858 175.510 -0.169 0.000 1.182 113 N CA 0.244 53.220 53.050 -0.124 0.000 0.893 113 N CB 0.833 39.271 38.487 -0.082 0.000 1.032 113 N HN 0.193 nan 8.380 nan 0.000 0.513 114 R N -1.474 118.918 120.500 -0.180 0.000 2.635 114 R HA 0.308 4.529 4.340 -0.199 0.000 0.241 114 R C 0.821 177.104 176.300 -0.029 0.000 0.941 114 R CA 0.219 56.212 56.100 -0.178 0.000 1.014 114 R CB 0.451 30.501 30.300 -0.418 0.000 1.517 114 R HN 0.083 nan 8.270 nan 0.000 0.594 115 c N 0.247 118.751 118.600 -0.160 0.000 2.937 115 c HA 0.293 4.931 4.570 0.112 0.000 0.426 115 c C 1.301 175.141 174.090 -0.418 0.000 1.321 115 c CA -1.030 55.220 56.329 -0.132 0.000 2.082 115 c CB 0.101 42.628 42.510 0.027 0.000 2.834 115 c HN 0.097 nan 8.230 nan 0.000 0.593 116 K N 2.508 122.301 120.400 -1.012 0.000 2.419 116 K HA -0.108 3.720 4.320 -0.820 0.000 0.282 116 K C 0.950 177.325 176.600 -0.375 0.000 1.056 116 K CA 0.388 56.095 56.287 -0.966 0.000 1.035 116 K CB -0.056 31.595 32.500 -1.416 0.000 0.921 116 K HN 0.022 nan 8.250 nan 0.000 0.472 117 G N 3.408 112.109 108.800 -0.165 0.000 2.176 117 G HA2 -0.263 3.678 3.960 -0.031 0.000 0.232 117 G HA3 -0.263 3.641 3.960 -0.093 0.000 0.232 117 G C 0.242 175.124 174.900 -0.030 0.000 0.986 117 G CA 0.582 45.638 45.100 -0.073 0.000 0.643 117 G HN 0.848 nan 8.290 nan 0.000 0.522 118 T N -0.964 113.583 114.554 -0.011 0.000 2.910 118 T HA 0.129 4.491 4.350 0.020 0.000 0.279 118 T C -0.700 174.046 174.700 0.077 0.000 0.989 118 T CA -1.153 60.969 62.100 0.037 0.000 0.968 118 T CB 1.153 70.063 68.868 0.070 0.000 1.135 118 T HN -0.568 nan 8.240 nan 0.000 0.562 119 D N 2.086 122.532 120.400 0.076 0.000 2.435 119 D HA 0.115 4.802 4.640 0.077 0.000 0.230 119 D C 1.597 177.977 176.300 0.133 0.000 1.215 119 D CA -0.480 53.565 54.000 0.076 0.000 0.947 119 D CB 0.588 41.406 40.800 0.030 0.000 1.048 119 D HN -0.068 nan 8.370 nan 0.000 0.512 120 V N 4.026 124.062 119.914 0.202 0.000 3.590 120 V HA 0.072 4.519 4.120 0.545 0.000 0.265 120 V C 1.158 177.443 176.094 0.318 0.000 1.239 120 V CA 0.168 62.685 62.300 0.362 0.000 1.117 120 V CB -0.704 31.327 31.823 0.347 0.000 0.818 120 V HN 0.058 nan 8.190 nan 0.000 0.451 121 Q N 1.819 121.731 119.800 0.186 0.000 2.435 121 Q HA 0.015 4.470 4.340 0.191 0.000 0.207 121 Q C 1.792 177.857 176.000 0.109 0.000 0.956 121 Q CA 0.029 55.924 55.803 0.153 0.000 0.917 121 Q CB -0.446 28.355 28.738 0.104 0.000 0.997 121 Q HN 0.383 nan 8.270 nan 0.000 0.497 122 A N -0.918 121.930 122.820 0.046 0.000 2.121 122 A HA -0.008 4.279 4.320 -0.055 0.000 0.218 122 A C 1.343 178.844 177.584 -0.139 0.000 1.154 122 A CA 0.171 52.157 52.037 -0.084 0.000 0.679 122 A CB -0.387 18.499 19.000 -0.191 0.000 0.795 122 A HN 0.116 nan 8.150 nan 0.000 0.458 123 W N -0.487 120.848 121.300 0.058 0.000 2.905 123 W HA 0.084 4.781 4.660 0.061 0.000 0.251 123 W C 1.008 177.552 176.519 0.042 0.000 1.305 123 W CA -0.287 57.093 57.345 0.058 0.000 1.465 123 W CB 0.327 29.827 29.460 0.067 0.000 1.122 123 W HN -0.332 nan 8.180 nan 0.000 0.659 124 I N -4.020 116.685 120.570 0.224 0.000 4.147 124 I HA 0.437 4.692 4.170 0.141 0.000 0.329 124 I C 0.611 176.775 176.117 0.080 0.000 1.424 124 I CA -0.586 60.800 61.300 0.143 0.000 1.127 124 I CB -0.037 38.042 38.000 0.131 0.000 1.128 124 I HN -0.525 nan 8.210 nan 0.000 0.417 125 R N 2.442 122.974 120.500 0.053 0.000 2.449 125 R HA -0.013 4.342 4.340 0.025 0.000 0.296 125 R C 1.159 177.468 176.300 0.015 0.000 1.047 125 R CA 0.336 56.447 56.100 0.019 0.000 1.018 125 R CB 0.283 30.574 30.300 -0.015 0.000 0.962 125 R HN 0.171 nan 8.270 nan 0.000 0.428 126 G N 2.124 110.932 108.800 0.014 0.000 2.176 126 G HA2 -0.290 3.675 3.960 0.008 0.000 0.253 126 G HA3 -0.290 3.674 3.960 0.007 0.000 0.253 126 G C 0.044 174.954 174.900 0.016 0.000 0.979 126 G CA -0.020 45.086 45.100 0.011 0.000 0.641 126 G HN 0.641 nan 8.290 nan 0.000 0.530 127 c N 1.521 120.135 118.600 0.024 0.000 2.388 127 c HA 0.299 4.880 4.570 0.018 0.000 0.362 127 c C 0.757 174.858 174.090 0.018 0.000 1.266 127 c CA -1.242 55.101 56.329 0.022 0.000 2.028 127 c CB 0.069 42.597 42.510 0.030 0.000 2.440 127 c HN -0.285 nan 8.230 nan 0.000 0.547 128 R N 4.029 124.537 120.500 0.012 0.000 2.210 128 R HA 0.262 4.609 4.340 0.011 0.000 0.338 128 R C -0.413 175.894 176.300 0.010 0.000 1.062 128 R CA -0.153 55.953 56.100 0.010 0.000 0.902 128 R CB 0.222 30.525 30.300 0.006 0.000 1.050 128 R HN 0.218 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.346 4.340 0.009 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502