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 2cye_1_C DATA FIRST_RESID 2 DATA SEQUENCE EGFPVRVRVD VRFRDLDPLG HVNNAVFLSY XELARIRYFQ RISPDWLEEG DATA SEQUENCE HFVVARXEVD YLRPILLGDE VFVGVRTVGL GRSSLRXEHL VTANGESAAK DATA SEQUENCE GLGVLVWLEG GRPAPLPEAI RERIRALEGR PL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.660 176.600 0.101 0.000 1.382 2 E CA 0.000 56.441 56.400 0.069 0.000 0.976 2 E CB 0.000 29.718 29.700 0.030 0.000 0.812 3 G N 2.775 111.565 108.800 -0.017 0.000 2.195 3 G HA2 -0.255 3.706 3.960 0.000 0.000 0.246 3 G HA3 -0.255 3.706 3.960 0.000 0.000 0.246 3 G C -0.442 174.174 174.900 -0.472 0.000 0.984 3 G CA 0.278 45.239 45.100 -0.232 0.000 0.633 3 G HN 0.306 nan 8.290 nan 0.000 0.525 4 F N 0.923 120.869 119.950 -0.007 0.000 2.518 4 F HA 0.528 5.055 4.527 0.001 0.000 0.323 4 F C -0.744 175.070 175.800 0.023 0.000 1.129 4 F CA -1.706 56.298 58.000 0.006 0.000 0.920 4 F CB 2.140 41.137 39.000 -0.005 0.000 1.160 4 F HN -0.135 nan 8.300 nan 0.000 0.440 5 P HA 0.002 nan 4.420 nan 0.000 0.229 5 P C -0.140 177.243 177.300 0.138 0.000 1.160 5 P CA 0.871 64.052 63.100 0.134 0.000 0.777 5 P CB 0.900 32.672 31.700 0.120 0.000 0.814 6 V N 0.930 120.972 119.914 0.214 0.000 2.686 6 V HA 0.469 4.590 4.120 0.000 0.000 0.306 6 V C -0.204 175.961 176.094 0.118 0.000 1.065 6 V CA -0.788 61.608 62.300 0.159 0.000 0.894 6 V CB 2.474 34.438 31.823 0.235 0.000 1.004 6 V HN 0.184 nan 8.190 nan 0.000 0.424 7 R N 3.218 123.758 120.500 0.067 0.000 2.668 7 R HA 0.921 5.261 4.340 0.000 0.000 0.272 7 R C -1.569 174.768 176.300 0.062 0.000 1.019 7 R CA -0.714 55.411 56.100 0.041 0.000 0.894 7 R CB 2.253 32.564 30.300 0.019 0.000 1.228 7 R HN 0.704 nan 8.270 nan 0.000 0.460 8 V N -0.962 118.995 119.914 0.071 0.000 3.078 8 V HA 0.730 4.850 4.120 0.000 0.000 0.311 8 V C -0.632 175.498 176.094 0.059 0.000 1.138 8 V CA -1.325 61.007 62.300 0.054 0.000 1.007 8 V CB 1.929 33.744 31.823 -0.013 0.000 1.045 8 V HN 1.019 nan 8.190 nan 0.000 0.432 9 R N 1.519 122.001 120.500 -0.030 0.000 2.540 9 R HA 0.907 5.247 4.340 0.000 0.000 0.287 9 R C -1.487 174.634 176.300 -0.299 0.000 0.980 9 R CA -0.679 55.258 56.100 -0.272 0.000 0.966 9 R CB 1.896 32.001 30.300 -0.325 0.000 1.106 9 R HN 0.556 nan 8.270 nan 0.000 0.480 10 V N 1.963 121.620 119.914 -0.428 0.000 2.735 10 V HA 0.264 4.384 4.120 0.000 0.000 0.310 10 V C -0.825 175.015 176.094 -0.423 0.000 1.061 10 V CA -0.877 61.152 62.300 -0.452 0.000 0.913 10 V CB 2.170 33.548 31.823 -0.741 0.000 1.005 10 V HN 0.829 nan 8.190 nan 0.000 0.428 11 D N 2.721 122.934 120.400 -0.312 0.000 2.303 11 D HA 0.354 4.994 4.640 0.000 0.000 0.236 11 D C -0.392 175.797 176.300 -0.184 0.000 1.068 11 D CA -0.192 53.676 54.000 -0.221 0.000 0.830 11 D CB 2.397 43.112 40.800 -0.141 0.000 1.109 11 D HN 0.230 nan 8.370 nan 0.000 0.496 12 V N 3.805 123.632 119.914 -0.146 0.000 2.521 12 V HA 0.084 4.204 4.120 0.000 0.000 0.286 12 V C 0.983 177.082 176.094 0.007 0.000 1.034 12 V CA -0.025 62.247 62.300 -0.047 0.000 1.045 12 V CB 0.228 32.038 31.823 -0.021 0.000 0.974 12 V HN 0.265 nan 8.190 nan 0.000 0.480 13 R N 2.923 123.451 120.500 0.046 0.000 2.536 13 R HA 0.328 4.669 4.340 0.000 0.000 0.279 13 R C 0.817 177.178 176.300 0.101 0.000 1.001 13 R CA -0.637 55.508 56.100 0.075 0.000 1.027 13 R CB 0.960 31.303 30.300 0.072 0.000 1.096 13 R HN 0.696 nan 8.270 nan 0.000 0.502 14 F N 1.701 121.647 119.950 -0.007 0.000 2.171 14 F HA -0.157 4.370 4.527 0.000 0.000 0.300 14 F C 2.309 178.102 175.800 -0.010 0.000 1.090 14 F CA 1.479 59.473 58.000 -0.011 0.000 1.293 14 F CB 0.118 39.110 39.000 -0.013 0.000 1.013 14 F HN 0.376 nan 8.300 nan 0.000 0.486 15 R N 0.939 121.504 120.500 0.108 0.000 2.241 15 R HA -0.139 4.201 4.340 0.000 0.000 0.224 15 R C 1.338 177.600 176.300 -0.063 0.000 1.101 15 R CA 1.723 57.834 56.100 0.018 0.000 0.995 15 R CB -0.854 29.489 30.300 0.071 0.000 0.870 15 R HN 0.251 nan 8.270 nan 0.000 0.463 16 D N -0.313 120.054 120.400 -0.055 0.000 2.347 16 D HA 0.008 4.648 4.640 0.000 0.000 0.213 16 D C 0.113 176.342 176.300 -0.119 0.000 0.985 16 D CA 0.472 54.435 54.000 -0.061 0.000 0.879 16 D CB 0.093 40.895 40.800 0.004 0.000 0.919 16 D HN 0.245 nan 8.370 nan 0.000 0.526 17 L N 1.132 122.230 121.223 -0.208 0.000 2.350 17 L HA 0.218 4.558 4.340 0.000 0.000 0.275 17 L C 0.685 177.388 176.870 -0.278 0.000 1.099 17 L CA -0.666 54.020 54.840 -0.256 0.000 0.808 17 L CB 0.811 42.654 42.059 -0.361 0.000 1.149 17 L HN -0.274 nan 8.230 nan 0.000 0.442 18 D N 2.300 122.522 120.400 -0.296 0.000 2.354 18 D HA 0.152 4.792 4.640 0.000 0.000 0.247 18 D C -1.448 174.651 176.300 -0.336 0.000 1.138 18 D CA -1.570 52.252 54.000 -0.297 0.000 0.958 18 D CB 1.067 41.654 40.800 -0.356 0.000 1.144 18 D HN 0.263 nan 8.370 nan 0.000 0.458 19 P HA -0.078 nan 4.420 nan 0.000 0.218 19 P C 1.215 178.401 177.300 -0.190 0.000 1.146 19 P CA 0.908 63.897 63.100 -0.185 0.000 0.813 19 P CB 0.238 31.870 31.700 -0.113 0.000 0.778 20 L N -2.630 118.435 121.223 -0.264 0.000 2.610 20 L HA 0.150 4.490 4.340 0.000 0.000 0.232 20 L C 1.341 178.091 176.870 -0.199 0.000 1.149 20 L CA 0.690 55.414 54.840 -0.192 0.000 0.872 20 L CB -0.889 41.107 42.059 -0.106 0.000 0.992 20 L HN 0.147 nan 8.230 nan 0.000 0.447 21 G N 0.007 108.634 108.800 -0.287 0.000 2.132 21 G HA2 -0.226 3.734 3.960 0.000 0.000 0.234 21 G HA3 -0.226 3.734 3.960 0.000 0.000 0.234 21 G C 0.161 174.994 174.900 -0.112 0.000 0.989 21 G CA 0.165 45.160 45.100 -0.176 0.000 0.676 21 G HN 0.601 nan 8.290 nan 0.000 0.522 22 H N -1.841 117.208 119.070 -0.035 0.000 2.771 22 H HA 0.711 5.267 4.556 0.000 0.000 0.367 22 H C -0.051 175.270 175.328 -0.011 0.000 1.172 22 H CA -0.893 55.154 56.048 -0.001 0.000 1.186 22 H CB 1.813 31.595 29.762 0.032 0.000 1.790 22 H HN 0.104 nan 8.280 nan 0.000 0.556 23 V N 2.236 122.264 119.914 0.191 0.000 2.585 23 V HA -0.123 3.997 4.120 0.000 0.000 0.296 23 V C 1.177 177.406 176.094 0.224 0.000 1.035 23 V CA -0.066 62.275 62.300 0.069 0.000 1.084 23 V CB 0.370 32.087 31.823 -0.177 0.000 0.953 23 V HN 0.787 nan 8.190 nan 0.000 0.483 24 N N 4.832 123.578 118.700 0.076 0.000 2.454 24 N HA -0.041 4.700 4.740 0.000 0.000 0.254 24 N C 1.441 177.062 175.510 0.185 0.000 1.228 24 N CA 0.125 53.226 53.050 0.085 0.000 0.900 24 N CB 0.535 39.015 38.487 -0.012 0.000 1.089 24 N HN 0.873 nan 8.380 nan 0.000 0.449 25 N N 3.773 122.491 118.700 0.031 0.000 2.137 25 N HA -0.238 4.502 4.740 0.000 0.000 0.190 25 N C 1.310 176.918 175.510 0.163 0.000 1.017 25 N CA 1.788 54.773 53.050 -0.108 0.000 0.859 25 N CB -0.519 37.683 38.487 -0.474 0.000 1.002 25 N HN 0.553 nan 8.380 nan 0.000 0.428 26 A N 1.087 123.952 122.820 0.074 0.000 1.929 26 A HA 0.080 4.400 4.320 0.000 0.000 0.216 26 A C 2.575 180.184 177.584 0.041 0.000 1.176 26 A CA 1.054 53.130 52.037 0.064 0.000 0.628 26 A CB -0.610 18.400 19.000 0.017 0.000 0.816 26 A HN 0.180 nan 8.150 nan 0.000 0.444 27 V N -1.111 118.794 119.914 -0.015 0.000 2.594 27 V HA -0.240 3.880 4.120 0.000 0.000 0.253 27 V C 2.196 178.028 176.094 -0.436 0.000 1.069 27 V CA 1.739 63.916 62.300 -0.206 0.000 1.082 27 V CB -1.076 30.578 31.823 -0.283 0.000 0.680 27 V HN 0.582 nan 8.190 nan 0.000 0.469 28 F N -0.504 119.210 119.950 -0.393 0.000 2.161 28 F HA -0.197 4.330 4.527 0.000 0.000 0.300 28 F C 2.015 177.690 175.800 -0.208 0.000 1.089 28 F CA 1.390 59.175 58.000 -0.359 0.000 1.282 28 F CB -0.333 38.652 39.000 -0.025 0.000 1.010 28 F HN 0.134 nan 8.300 nan 0.000 0.485 29 L N -1.030 120.228 121.223 0.059 0.000 2.217 29 L HA -0.149 4.192 4.340 0.000 0.000 0.211 29 L C 2.302 179.167 176.870 -0.010 0.000 1.107 29 L CA 1.334 56.167 54.840 -0.012 0.000 0.783 29 L CB -0.994 41.058 42.059 -0.012 0.000 0.919 29 L HN -0.062 nan 8.230 nan 0.000 0.442 30 S N -2.080 113.616 115.700 -0.006 0.000 2.406 30 S HA -0.024 4.446 4.470 0.000 0.000 0.228 30 S C 0.682 175.378 174.600 0.161 0.000 1.020 30 S CA 0.194 58.427 58.200 0.054 0.000 0.965 30 S CB -0.190 63.039 63.200 0.048 0.000 0.798 30 S HN 0.146 nan 8.310 nan 0.000 0.488 34 L N 2.058 123.307 121.223 0.042 0.000 2.046 34 L HA 0.101 4.441 4.340 0.000 0.000 0.208 34 L C 2.257 179.121 176.870 -0.010 0.000 1.077 34 L CA 2.725 57.574 54.840 0.016 0.000 0.747 34 L CB -0.583 41.479 42.059 0.005 0.000 0.896 34 L HN 0.310 nan 8.230 nan 0.000 0.432 35 A N -0.417 122.403 122.820 -0.001 0.000 1.898 35 A HA -0.227 4.094 4.320 0.000 0.000 0.216 35 A C 2.546 180.097 177.584 -0.055 0.000 1.181 35 A CA 1.652 53.681 52.037 -0.012 0.000 0.620 35 A CB -0.649 18.346 19.000 -0.008 0.000 0.819 35 A HN 0.514 nan 8.150 nan 0.000 0.442 36 R N -0.458 119.977 120.500 -0.108 0.000 2.081 36 R HA -0.113 4.227 4.340 0.000 0.000 0.235 36 R C 1.800 177.832 176.300 -0.446 0.000 1.131 36 R CA 1.678 57.564 56.100 -0.356 0.000 0.960 36 R CB -0.265 29.857 30.300 -0.297 0.000 0.856 36 R HN 0.434 nan 8.270 nan 0.000 0.436 37 I N 0.773 121.241 120.570 -0.169 0.000 2.252 37 I HA -0.197 3.973 4.170 0.000 0.000 0.245 37 I C 2.446 178.579 176.117 0.026 0.000 1.102 37 I CA 1.150 62.453 61.300 0.005 0.000 1.385 37 I CB -1.026 37.038 38.000 0.106 0.000 1.064 37 I HN 0.176 nan 8.210 nan 0.000 0.414 38 R N 0.551 121.033 120.500 -0.030 0.000 2.105 38 R HA -0.244 4.096 4.340 0.000 0.000 0.239 38 R C 2.380 178.714 176.300 0.057 0.000 1.135 38 R CA 1.608 57.686 56.100 -0.036 0.000 0.967 38 R CB -1.068 29.210 30.300 -0.036 0.000 0.861 38 R HN 0.386 nan 8.270 nan 0.000 0.442 39 Y N -0.452 119.806 120.300 -0.069 0.000 2.163 39 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 39 Y C 1.713 177.712 175.900 0.165 0.000 1.136 39 Y CA 2.027 60.120 58.100 -0.012 0.000 1.147 39 Y CB -0.324 38.066 38.460 -0.117 0.000 0.987 39 Y HN 0.074 nan 8.280 nan 0.000 0.509 40 F N 0.268 120.437 119.950 0.364 0.000 2.202 40 F HA -0.299 4.228 4.527 0.001 0.000 0.301 40 F C 2.409 178.344 175.800 0.226 0.000 1.082 40 F CA 0.934 59.132 58.000 0.329 0.000 1.313 40 F CB -0.282 38.936 39.000 0.363 0.000 1.024 40 F HN 0.201 nan 8.300 nan 0.000 0.495 41 Q N -0.083 119.911 119.800 0.322 0.000 2.226 41 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 41 Q C 2.122 178.193 176.000 0.117 0.000 0.975 41 Q CA 0.757 56.660 55.803 0.165 0.000 0.866 41 Q CB -0.080 28.608 28.738 -0.084 0.000 0.915 41 Q HN 0.285 nan 8.270 nan 0.000 0.440 42 R N 0.007 120.552 120.500 0.075 0.000 2.153 42 R HA 0.006 4.346 4.340 0.000 0.000 0.218 42 R C 1.739 178.057 176.300 0.030 0.000 1.072 42 R CA 0.744 56.845 56.100 0.001 0.000 0.990 42 R CB 0.147 30.378 30.300 -0.115 0.000 0.889 42 R HN 0.286 nan 8.270 nan 0.000 0.452 43 I N -1.192 119.442 120.570 0.106 0.000 3.526 43 I HA 0.092 4.262 4.170 0.000 0.000 0.294 43 I C 0.808 177.025 176.117 0.167 0.000 1.229 43 I CA 0.315 61.691 61.300 0.127 0.000 1.408 43 I CB -0.261 37.850 38.000 0.185 0.000 1.127 43 I HN -0.126 nan 8.210 nan 0.000 0.439 44 S N 1.266 117.100 115.700 0.223 0.000 2.550 44 S HA 0.508 4.978 4.470 0.000 0.000 0.270 44 S C -2.223 172.536 174.600 0.265 0.000 1.145 44 S CA -0.838 57.500 58.200 0.230 0.000 0.852 44 S CB 2.159 65.515 63.200 0.260 0.000 1.119 44 S HN -0.145 nan 8.310 nan 0.000 0.465 45 P HA 0.117 nan 4.420 nan 0.000 0.224 45 P C -0.207 177.208 177.300 0.192 0.000 1.157 45 P CA 0.665 63.907 63.100 0.237 0.000 0.799 45 P CB -0.109 31.684 31.700 0.155 0.000 0.809 46 D N 0.865 121.343 120.400 0.129 0.000 2.977 46 D HA -0.033 4.607 4.640 0.000 0.000 0.241 46 D C 1.453 177.726 176.300 -0.044 0.000 1.206 46 D CA -0.143 53.831 54.000 -0.044 0.000 0.902 46 D CB -0.861 39.884 40.800 -0.090 0.000 1.131 46 D HN 0.482 nan 8.370 nan 0.000 0.447 47 W N -0.437 120.899 121.300 0.059 0.000 2.425 47 W HA -0.059 4.601 4.660 0.000 0.000 0.277 47 W C 0.957 177.523 176.519 0.078 0.000 1.231 47 W CA -0.108 57.309 57.345 0.119 0.000 1.248 47 W CB -0.781 28.772 29.460 0.156 0.000 1.117 47 W HN 0.060 nan 8.180 nan 0.000 0.568 48 L N 1.208 121.986 121.223 -0.741 0.000 2.141 48 L HA -0.142 4.198 4.340 0.000 0.000 0.209 48 L C 1.846 178.561 176.870 -0.259 0.000 1.094 48 L CA 1.583 56.038 54.840 -0.643 0.000 0.763 48 L CB -0.443 41.142 42.059 -0.791 0.000 0.908 48 L HN -0.040 nan 8.230 nan 0.000 0.437 49 E N -0.059 119.974 120.200 -0.280 0.000 2.403 49 E HA -0.030 4.321 4.350 0.000 0.000 0.187 49 E C -0.302 176.191 176.600 -0.180 0.000 1.073 49 E CA -0.108 56.122 56.400 -0.284 0.000 0.888 49 E CB 0.194 29.578 29.700 -0.526 0.000 1.035 49 E HN 0.295 nan 8.360 nan 0.000 0.471 50 E N -0.989 119.229 120.200 0.030 0.000 2.476 50 E HA -0.262 4.088 4.350 0.000 0.000 0.251 50 E C 0.715 177.442 176.600 0.211 0.000 1.130 50 E CA 0.062 56.622 56.400 0.265 0.000 0.736 50 E CB -1.815 28.041 29.700 0.259 0.000 1.298 50 E HN 0.576 nan 8.360 nan 0.000 0.400 51 G N 0.138 108.970 108.800 0.054 0.000 2.180 51 G HA2 -0.413 3.548 3.960 0.000 0.000 0.263 51 G HA3 -0.413 3.548 3.960 0.000 0.000 0.263 51 G C 0.302 175.070 174.900 -0.221 0.000 0.989 51 G CA 0.751 45.828 45.100 -0.037 0.000 0.692 51 G HN 0.716 nan 8.290 nan 0.000 0.526 52 H N -3.142 115.739 119.070 -0.314 0.000 3.257 52 H HA -0.155 4.402 4.556 0.001 0.000 0.222 52 H C 0.498 175.418 175.328 -0.681 0.000 1.143 52 H CA 1.463 57.124 56.048 -0.646 0.000 1.152 52 H CB -1.814 27.220 29.762 -1.213 0.000 1.188 52 H HN 0.579 nan 8.280 nan 0.000 0.315 53 F N 0.277 120.135 119.950 -0.153 0.000 2.432 53 F HA 0.490 5.018 4.527 0.001 0.000 0.329 53 F C 0.871 176.691 175.800 0.033 0.000 1.076 53 F CA -0.615 57.374 58.000 -0.018 0.000 1.018 53 F CB 1.608 40.645 39.000 0.062 0.000 1.201 53 F HN -0.083 nan 8.300 nan 0.000 0.489 54 V N -0.115 119.962 119.914 0.271 0.000 2.864 54 V HA 0.659 4.779 4.120 0.000 0.000 0.314 54 V C -0.761 175.452 176.094 0.198 0.000 1.073 54 V CA -1.107 61.301 62.300 0.179 0.000 0.956 54 V CB 1.381 33.261 31.823 0.094 0.000 1.023 54 V HN 0.455 nan 8.190 nan 0.000 0.435 55 V N 3.292 123.298 119.914 0.153 0.000 2.455 55 V HA 0.501 4.621 4.120 0.000 0.000 0.273 55 V C 1.283 177.434 176.094 0.095 0.000 1.045 55 V CA 0.789 63.164 62.300 0.125 0.000 0.976 55 V CB 0.414 32.292 31.823 0.092 0.000 0.993 55 V HN 1.252 nan 8.190 nan 0.000 0.475 56 A N 5.419 128.297 122.820 0.096 0.000 2.014 56 A HA 0.339 4.659 4.320 0.000 0.000 0.210 56 A C 1.095 178.712 177.584 0.056 0.000 1.188 56 A CA 0.513 52.595 52.037 0.076 0.000 0.731 56 A CB 0.267 19.319 19.000 0.085 0.000 0.858 56 A HN 0.747 nan 8.150 nan 0.000 0.464 60 V N 2.633 122.453 119.914 -0.156 0.000 2.448 60 V HA 0.336 4.457 4.120 0.000 0.000 0.295 60 V C -0.436 175.417 176.094 -0.402 0.000 1.025 60 V CA -0.745 61.348 62.300 -0.345 0.000 0.859 60 V CB 1.742 33.235 31.823 -0.551 0.000 0.988 60 V HN 0.569 nan 8.190 nan 0.000 0.431 61 D N 3.666 123.843 120.400 -0.370 0.000 2.280 61 D HA 0.342 4.982 4.640 0.000 0.000 0.236 61 D C -0.983 175.081 176.300 -0.392 0.000 1.082 61 D CA -0.097 53.755 54.000 -0.247 0.000 0.834 61 D CB 1.659 42.388 40.800 -0.118 0.000 1.100 61 D HN 0.452 nan 8.370 nan 0.000 0.486 62 Y N 2.198 122.366 120.300 -0.220 0.000 2.518 62 Y HA 0.174 4.724 4.550 0.001 0.000 0.344 62 Y C 1.457 177.256 175.900 -0.169 0.000 0.982 62 Y CA -0.471 57.439 58.100 -0.317 0.000 1.234 62 Y CB 0.786 38.963 38.460 -0.472 0.000 1.114 62 Y HN 0.259 nan 8.280 nan 0.000 0.515 63 L N 1.959 123.180 121.223 -0.003 0.000 2.168 63 L HA 0.179 4.519 4.340 0.000 0.000 0.203 63 L C 0.455 177.348 176.870 0.039 0.000 1.078 63 L CA 0.775 55.626 54.840 0.018 0.000 0.780 63 L CB 0.012 42.082 42.059 0.019 0.000 0.939 63 L HN 0.379 nan 8.230 nan 0.000 0.451 64 R N -0.497 120.050 120.500 0.079 0.000 2.651 64 R HA 0.391 4.731 4.340 0.000 0.000 0.278 64 R C -2.628 173.764 176.300 0.154 0.000 1.010 64 R CA -1.629 54.524 56.100 0.088 0.000 0.896 64 R CB 1.442 31.794 30.300 0.088 0.000 1.211 64 R HN -0.206 nan 8.270 nan 0.000 0.456 65 P HA 0.189 nan 4.420 nan 0.000 0.272 65 P C -0.670 176.748 177.300 0.196 0.000 1.223 65 P CA -0.032 63.154 63.100 0.144 0.000 0.784 65 P CB 0.944 32.649 31.700 0.007 0.000 0.923 66 I N 2.190 122.902 120.570 0.236 0.000 2.404 66 I HA 0.329 4.500 4.170 0.000 0.000 0.293 66 I C 0.369 176.548 176.117 0.104 0.000 0.992 66 I CA -0.889 60.485 61.300 0.124 0.000 1.149 66 I CB 1.261 39.272 38.000 0.017 0.000 1.315 66 I HN 0.107 nan 8.210 nan 0.000 0.446 67 L N 5.517 126.784 121.223 0.073 0.000 2.322 67 L HA 0.476 4.817 4.340 0.000 0.000 0.269 67 L C -0.330 176.560 176.870 0.033 0.000 1.012 67 L CA -1.190 53.687 54.840 0.061 0.000 0.815 67 L CB 1.651 43.746 42.059 0.060 0.000 1.295 67 L HN 0.373 nan 8.230 nan 0.000 0.438 68 L N 1.755 122.997 121.223 0.032 0.000 2.540 68 L HA 0.299 4.639 4.340 0.000 0.000 0.276 68 L C 0.958 177.841 176.870 0.020 0.000 1.212 68 L CA 1.748 56.607 54.840 0.031 0.000 0.893 68 L CB 0.359 42.455 42.059 0.062 0.000 1.138 68 L HN 0.856 nan 8.230 nan 0.000 0.491 69 G N 2.409 111.209 108.800 0.001 0.000 2.234 69 G HA2 -0.246 3.715 3.960 0.000 0.000 0.235 69 G HA3 -0.246 3.715 3.960 0.000 0.000 0.235 69 G C 0.189 175.073 174.900 -0.026 0.000 0.997 69 G CA 0.089 45.182 45.100 -0.010 0.000 0.623 69 G HN 0.666 nan 8.290 nan 0.000 0.514 70 D N 1.119 121.504 120.400 -0.026 0.000 2.443 70 D HA 0.411 5.051 4.640 0.000 0.000 0.239 70 D C 0.648 176.895 176.300 -0.087 0.000 1.136 70 D CA 0.271 54.250 54.000 -0.035 0.000 0.879 70 D CB 0.933 41.723 40.800 -0.018 0.000 1.195 70 D HN 0.574 nan 8.370 nan 0.000 0.443 71 E N 1.497 121.646 120.200 -0.084 0.000 2.105 71 E HA 0.326 4.677 4.350 0.000 0.000 0.285 71 E C -1.298 175.171 176.600 -0.218 0.000 1.055 71 E CA -0.580 55.721 56.400 -0.164 0.000 0.843 71 E CB 0.512 30.168 29.700 -0.075 0.000 1.067 71 E HN 0.046 nan 8.360 nan 0.000 0.398 72 V N 5.954 125.634 119.914 -0.389 0.000 2.495 72 V HA 0.480 4.600 4.120 0.000 0.000 0.298 72 V C -0.628 175.120 176.094 -0.576 0.000 1.031 72 V CA -0.603 61.480 62.300 -0.361 0.000 0.871 72 V CB 0.906 32.517 31.823 -0.354 0.000 0.988 72 V HN 0.599 nan 8.190 nan 0.000 0.432 73 F N 2.567 122.447 119.950 -0.117 0.000 2.563 73 F HA 0.777 5.305 4.527 0.001 0.000 0.316 73 F C -0.259 175.465 175.800 -0.127 0.000 1.076 73 F CA -0.945 56.985 58.000 -0.117 0.000 0.921 73 F CB 2.427 41.373 39.000 -0.089 0.000 1.209 73 F HN 0.170 nan 8.300 nan 0.000 0.462 74 V N 1.637 121.593 119.914 0.069 0.000 2.525 74 V HA 0.740 4.861 4.120 0.000 0.000 0.299 74 V C -0.132 175.899 176.094 -0.106 0.000 1.034 74 V CA -0.776 61.502 62.300 -0.036 0.000 0.863 74 V CB 1.545 33.357 31.823 -0.019 0.000 0.999 74 V HN 0.910 nan 8.190 nan 0.000 0.423 75 G N 2.184 110.787 108.800 -0.329 0.000 2.420 75 G HA2 0.691 4.652 3.960 0.000 0.000 0.331 75 G HA3 0.691 4.652 3.960 0.000 0.000 0.331 75 G C -1.463 173.148 174.900 -0.481 0.000 1.168 75 G CA -0.722 44.084 45.100 -0.491 0.000 0.936 75 G HN 0.695 nan 8.290 nan 0.000 0.479 76 V N 2.152 122.024 119.914 -0.070 0.000 2.925 76 V HA 0.966 5.087 4.120 0.000 0.000 0.311 76 V C -0.883 175.283 176.094 0.120 0.000 1.104 76 V CA -0.971 61.292 62.300 -0.061 0.000 0.954 76 V CB 2.146 33.791 31.823 -0.296 0.000 1.022 76 V HN 1.164 nan 8.190 nan 0.000 0.427 77 R N 2.147 122.610 120.500 -0.061 0.000 2.629 77 R HA 0.540 4.881 4.340 0.000 0.000 0.266 77 R C -1.499 174.665 176.300 -0.227 0.000 1.051 77 R CA -0.709 55.334 56.100 -0.095 0.000 0.895 77 R CB 1.596 31.867 30.300 -0.048 0.000 1.246 77 R HN 0.482 nan 8.270 nan 0.000 0.459 78 T N 2.056 116.519 114.554 -0.152 0.000 2.794 78 T HA 0.203 4.553 4.350 0.000 0.000 0.296 78 T C 1.114 175.783 174.700 -0.052 0.000 0.949 78 T CA -0.384 61.656 62.100 -0.101 0.000 1.101 78 T CB 1.310 70.194 68.868 0.026 0.000 0.905 78 T HN 0.538 nan 8.240 nan 0.000 0.516 79 V N 0.747 120.627 119.914 -0.056 0.000 3.661 79 V HA 0.630 4.751 4.120 0.000 0.000 0.271 79 V C 0.750 176.833 176.094 -0.018 0.000 1.315 79 V CA 0.311 62.586 62.300 -0.041 0.000 1.072 79 V CB -0.163 31.634 31.823 -0.043 0.000 0.830 79 V HN 0.895 nan 8.190 nan 0.000 0.443 80 G N 0.252 109.048 108.800 -0.007 0.000 2.732 80 G HA2 0.619 4.580 3.960 0.000 0.000 0.296 80 G HA3 0.619 4.580 3.960 0.000 0.000 0.296 80 G C -1.750 173.163 174.900 0.022 0.000 1.448 80 G CA -0.762 44.342 45.100 0.007 0.000 0.911 80 G HN 0.185 nan 8.290 nan 0.000 0.528 81 L N 1.652 122.892 121.223 0.028 0.000 2.341 81 L HA 0.728 5.068 4.340 0.000 0.000 0.278 81 L C 1.021 177.916 176.870 0.041 0.000 1.005 81 L CA -0.655 54.210 54.840 0.042 0.000 0.818 81 L CB 1.923 44.005 42.059 0.038 0.000 1.259 81 L HN 0.752 nan 8.230 nan 0.000 0.418 82 G N 1.512 110.346 108.800 0.057 0.000 3.019 82 G HA2 0.299 4.259 3.960 0.000 0.000 0.152 82 G HA3 0.299 4.259 3.960 0.000 0.000 0.152 82 G C 0.494 175.424 174.900 0.050 0.000 1.320 82 G CA -0.265 44.866 45.100 0.053 0.000 1.013 82 G HN 0.625 nan 8.290 nan 0.000 0.593 83 R N -1.062 119.471 120.500 0.055 0.000 2.041 83 R HA 0.051 4.392 4.340 0.000 0.000 0.221 83 R C 2.420 178.759 176.300 0.066 0.000 1.196 83 R CA 1.723 57.851 56.100 0.046 0.000 0.969 83 R CB -0.295 30.031 30.300 0.044 0.000 0.858 83 R HN 0.482 nan 8.270 nan 0.000 0.444 84 S N -0.437 115.326 115.700 0.105 0.000 2.539 84 S HA 0.142 4.613 4.470 0.000 0.000 0.221 84 S C 0.218 174.963 174.600 0.242 0.000 0.987 84 S CA -0.235 58.066 58.200 0.168 0.000 0.929 84 S CB 0.399 63.700 63.200 0.169 0.000 0.832 84 S HN 0.361 nan 8.310 nan 0.000 0.492 85 S N 1.476 117.290 115.700 0.191 0.000 2.689 85 S HA 0.882 5.353 4.470 0.000 0.000 0.306 85 S C -0.960 173.745 174.600 0.174 0.000 1.104 85 S CA -0.822 57.503 58.200 0.208 0.000 0.973 85 S CB 1.542 64.826 63.200 0.141 0.000 1.121 85 S HN 0.853 nan 8.310 nan 0.000 0.523 86 L N -1.711 119.594 121.223 0.137 0.000 2.506 86 L HA 0.758 5.099 4.340 0.000 0.000 0.257 86 L C -0.699 176.187 176.870 0.026 0.000 0.964 86 L CA -0.882 53.999 54.840 0.067 0.000 0.836 86 L CB 1.338 43.422 42.059 0.042 0.000 1.384 86 L HN 0.850 nan 8.230 nan 0.000 0.410 90 H N 2.611 121.692 119.070 0.018 0.000 2.489 90 H HA 0.587 5.143 4.556 0.000 0.000 0.343 90 H C -0.952 174.311 175.328 -0.108 0.000 1.086 90 H CA -0.749 55.259 56.048 -0.067 0.000 1.198 90 H CB 1.607 31.321 29.762 -0.079 0.000 1.490 90 H HN 0.341 nan 8.280 nan 0.000 0.504 91 L N 3.713 124.813 121.223 -0.204 0.000 2.343 91 L HA 0.484 4.824 4.340 0.000 0.000 0.278 91 L C -1.353 175.420 176.870 -0.161 0.000 0.996 91 L CA -0.643 54.066 54.840 -0.218 0.000 0.831 91 L CB 1.316 43.114 42.059 -0.434 0.000 1.232 91 L HN 0.494 nan 8.230 nan 0.000 0.413 92 V N 3.855 123.761 119.914 -0.013 0.000 2.370 92 V HA 0.609 4.729 4.120 0.000 0.000 0.279 92 V C 0.282 176.416 176.094 0.066 0.000 1.029 92 V CA -0.264 62.068 62.300 0.052 0.000 0.870 92 V CB 1.573 33.500 31.823 0.173 0.000 0.984 92 V HN 0.880 nan 8.190 nan 0.000 0.451 93 T N 2.034 116.627 114.554 0.064 0.000 2.888 93 T HA 0.856 5.207 4.350 0.000 0.000 0.284 93 T C -0.398 174.354 174.700 0.087 0.000 1.017 93 T CA -0.667 61.485 62.100 0.086 0.000 1.022 93 T CB 1.995 70.921 68.868 0.097 0.000 1.013 93 T HN 0.955 nan 8.240 nan 0.000 0.465 94 A N 3.028 125.898 122.820 0.082 0.000 2.332 94 A HA 0.673 4.994 4.320 0.000 0.000 0.300 94 A C 0.388 178.010 177.584 0.064 0.000 1.153 94 A CA -0.959 51.111 52.037 0.056 0.000 0.764 94 A CB 0.108 19.146 19.000 0.064 0.000 1.174 94 A HN 0.896 nan 8.150 nan 0.000 0.467 95 N N 1.471 120.207 118.700 0.060 0.000 2.721 95 N HA -0.231 4.509 4.740 0.000 0.000 0.249 95 N C 1.032 176.588 175.510 0.076 0.000 1.072 95 N CA 2.417 55.507 53.050 0.065 0.000 0.710 95 N CB -1.255 37.259 38.487 0.044 0.000 0.993 95 N HN 2.153 nan 8.380 nan 0.000 0.547 96 G N -1.290 107.571 108.800 0.102 0.000 2.205 96 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 96 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 96 G C -0.097 174.840 174.900 0.061 0.000 0.980 96 G CA 0.758 45.905 45.100 0.078 0.000 0.632 96 G HN 0.558 nan 8.290 nan 0.000 0.533 97 E N 0.467 120.705 120.200 0.064 0.000 2.202 97 E HA 0.587 4.938 4.350 0.000 0.000 0.272 97 E C -0.103 176.536 176.600 0.065 0.000 0.951 97 E CA -0.443 55.991 56.400 0.057 0.000 0.813 97 E CB 1.159 30.891 29.700 0.052 0.000 1.151 97 E HN 0.122 nan 8.360 nan 0.000 0.398 98 S N 1.773 117.508 115.700 0.058 0.000 2.509 98 S HA 0.076 4.546 4.470 0.000 0.000 0.287 98 S C 0.520 175.166 174.600 0.076 0.000 1.248 98 S CA -0.067 58.169 58.200 0.060 0.000 1.089 98 S CB 0.847 64.078 63.200 0.051 0.000 0.900 98 S HN 0.642 nan 8.310 nan 0.000 0.496 99 A N 3.022 125.906 122.820 0.107 0.000 2.014 99 A HA 0.697 5.017 4.320 0.000 0.000 0.210 99 A C 0.822 178.510 177.584 0.174 0.000 1.188 99 A CA 0.623 52.763 52.037 0.171 0.000 0.731 99 A CB 0.170 19.315 19.000 0.242 0.000 0.858 99 A HN 1.001 nan 8.150 nan 0.000 0.464 100 A N -0.604 122.291 122.820 0.124 0.000 2.594 100 A HA 0.632 4.952 4.320 0.000 0.000 0.296 100 A C -1.309 176.257 177.584 -0.030 0.000 1.061 100 A CA -0.690 51.342 52.037 -0.009 0.000 0.689 100 A CB 0.944 19.940 19.000 -0.007 0.000 1.280 100 A HN 0.141 nan 8.150 nan 0.000 0.406 101 K N 0.486 120.824 120.400 -0.104 0.000 2.378 101 K HA 0.654 4.974 4.320 0.000 0.000 0.252 101 K C -0.320 176.224 176.600 -0.094 0.000 0.931 101 K CA -0.569 55.690 56.287 -0.047 0.000 0.794 101 K CB 2.675 35.169 32.500 -0.011 0.000 1.181 101 K HN 0.978 nan 8.250 nan 0.000 0.425 102 G N 2.738 111.528 108.800 -0.016 0.000 2.666 102 G HA2 0.531 4.491 3.960 0.000 0.000 0.303 102 G HA3 0.531 4.491 3.960 0.000 0.000 0.303 102 G C -1.038 173.936 174.900 0.122 0.000 1.412 102 G CA -0.625 44.447 45.100 -0.047 0.000 0.979 102 G HN 0.375 nan 8.290 nan 0.000 0.507 103 L N 2.399 123.655 121.223 0.056 0.000 2.280 103 L HA 0.661 5.001 4.340 0.000 0.000 0.287 103 L C 0.674 177.592 176.870 0.080 0.000 1.023 103 L CA -0.696 54.199 54.840 0.091 0.000 0.819 103 L CB 1.836 43.919 42.059 0.040 0.000 1.212 103 L HN 0.621 nan 8.230 nan 0.000 0.420 104 G N 2.623 111.512 108.800 0.148 0.000 2.448 104 G HA2 0.598 4.559 3.960 0.000 0.000 0.324 104 G HA3 0.598 4.559 3.960 0.000 0.000 0.324 104 G C -1.139 173.811 174.900 0.083 0.000 1.203 104 G CA -0.391 44.777 45.100 0.112 0.000 0.954 104 G HN 0.251 nan 8.290 nan 0.000 0.480 105 V N 3.150 123.106 119.914 0.071 0.000 2.347 105 V HA 0.380 4.500 4.120 0.000 0.000 0.280 105 V C -0.359 175.794 176.094 0.099 0.000 1.021 105 V CA -0.785 61.559 62.300 0.073 0.000 0.847 105 V CB 1.179 33.043 31.823 0.068 0.000 0.990 105 V HN 0.473 nan 8.190 nan 0.000 0.444 106 L N 5.809 127.094 121.223 0.103 0.000 2.317 106 L HA 0.646 4.986 4.340 0.000 0.000 0.281 106 L C -0.288 176.766 176.870 0.308 0.000 1.024 106 L CA -0.454 54.483 54.840 0.162 0.000 0.810 106 L CB 1.932 43.974 42.059 -0.028 0.000 1.240 106 L HN 0.338 nan 8.230 nan 0.000 0.427 107 V N 2.436 122.594 119.914 0.408 0.000 2.448 107 V HA 0.335 4.455 4.120 0.000 0.000 0.295 107 V C -0.343 176.017 176.094 0.444 0.000 1.025 107 V CA -0.861 61.678 62.300 0.399 0.000 0.859 107 V CB 2.437 34.390 31.823 0.217 0.000 0.988 107 V HN 0.723 nan 8.190 nan 0.000 0.431 108 W N 6.845 128.243 121.300 0.164 0.000 2.304 108 W HA 0.544 5.204 4.660 0.000 0.000 0.313 108 W C -1.607 174.846 176.519 -0.109 0.000 1.323 108 W CA -0.463 56.754 57.345 -0.215 0.000 1.223 108 W CB 0.873 30.156 29.460 -0.295 0.000 1.237 108 W HN 0.440 nan 8.180 nan 0.000 0.535 109 L N 5.748 126.560 121.223 -0.684 0.000 2.334 109 L HA 0.436 4.776 4.340 0.000 0.000 0.276 109 L C -0.279 176.231 176.870 -0.601 0.000 1.014 109 L CA -0.742 53.831 54.840 -0.444 0.000 0.815 109 L CB 2.062 43.966 42.059 -0.259 0.000 1.268 109 L HN 0.358 nan 8.230 nan 0.000 0.428 110 E N 0.917 120.953 120.200 -0.273 0.000 2.241 110 E HA 0.385 4.735 4.350 0.000 0.000 0.263 110 E C 0.184 176.719 176.600 -0.109 0.000 0.882 110 E CA -0.227 56.058 56.400 -0.191 0.000 0.769 110 E CB 1.925 31.608 29.700 -0.029 0.000 1.185 110 E HN 0.843 nan 8.360 nan 0.000 0.415 111 G N 2.360 111.095 108.800 -0.107 0.000 2.225 111 G HA2 -0.292 3.669 3.960 0.000 0.000 0.267 111 G HA3 -0.292 3.669 3.960 0.000 0.000 0.267 111 G C 0.881 175.746 174.900 -0.058 0.000 1.024 111 G CA 0.576 45.636 45.100 -0.066 0.000 0.784 111 G HN 1.235 nan 8.290 nan 0.000 0.507 112 G N -1.288 107.466 108.800 -0.077 0.000 2.179 112 G HA2 -0.104 3.856 3.960 0.000 0.000 0.260 112 G HA3 -0.104 3.856 3.960 0.000 0.000 0.260 112 G C 0.323 175.196 174.900 -0.045 0.000 0.977 112 G CA 1.390 46.455 45.100 -0.059 0.000 0.641 112 G HN 2.027 nan 8.290 nan 0.000 0.533 113 R N -0.595 119.878 120.500 -0.046 0.000 2.795 113 R HA 0.687 5.028 4.340 0.000 0.000 0.275 113 R C -3.212 173.084 176.300 -0.006 0.000 0.981 113 R CA -2.128 53.961 56.100 -0.017 0.000 0.917 113 R CB 1.577 31.875 30.300 -0.003 0.000 1.202 113 R HN -0.002 nan 8.270 nan 0.000 0.469 114 P HA 0.048 nan 4.420 nan 0.000 0.264 114 P C -1.255 176.104 177.300 0.098 0.000 1.183 114 P CA 0.428 63.571 63.100 0.072 0.000 0.763 114 P CB 0.879 32.625 31.700 0.077 0.000 0.807 115 A N 4.563 127.495 122.820 0.187 0.000 2.572 115 A HA 0.687 5.007 4.320 0.000 0.000 0.295 115 A C -2.895 174.821 177.584 0.220 0.000 1.072 115 A CA -1.941 50.217 52.037 0.203 0.000 0.691 115 A CB 0.801 19.944 19.000 0.238 0.000 1.291 115 A HN 0.252 nan 8.150 nan 0.000 0.404 116 P HA 0.214 nan 4.420 nan 0.000 0.265 116 P C -0.511 176.677 177.300 -0.187 0.000 1.193 116 P CA -0.000 63.095 63.100 -0.008 0.000 0.765 116 P CB 0.207 31.892 31.700 -0.026 0.000 0.823 117 L N 7.193 128.281 121.223 -0.226 0.000 2.559 117 L HA 0.104 4.444 4.340 0.000 0.000 0.274 117 L C -1.851 174.716 176.870 -0.505 0.000 1.205 117 L CA -0.588 53.943 54.840 -0.515 0.000 0.907 117 L CB -0.764 41.181 42.059 -0.190 0.000 1.153 117 L HN 0.336 nan 8.230 nan 0.000 0.490 118 P HA 0.012 nan 4.420 nan 0.000 0.269 118 P C 0.342 177.475 177.300 -0.278 0.000 1.209 118 P CA -0.233 62.602 63.100 -0.443 0.000 0.776 118 P CB 0.676 32.077 31.700 -0.498 0.000 0.876 119 E N 3.186 123.284 120.200 -0.169 0.000 2.118 119 E HA -0.219 4.132 4.350 0.000 0.000 0.195 119 E C 1.814 178.358 176.600 -0.094 0.000 0.992 119 E CA 2.062 58.398 56.400 -0.107 0.000 0.804 119 E CB -0.933 28.723 29.700 -0.073 0.000 0.741 119 E HN 0.425 nan 8.360 nan 0.000 0.458 120 A N 0.685 123.444 122.820 -0.102 0.000 1.908 120 A HA -0.159 4.161 4.320 0.000 0.000 0.218 120 A C 2.172 179.717 177.584 -0.065 0.000 1.181 120 A CA 1.603 53.599 52.037 -0.070 0.000 0.627 120 A CB -0.555 18.408 19.000 -0.060 0.000 0.818 120 A HN 0.345 nan 8.150 nan 0.000 0.445 121 I N -0.479 120.018 120.570 -0.123 0.000 2.353 121 I HA -0.140 4.031 4.170 0.000 0.000 0.248 121 I C 2.535 178.641 176.117 -0.018 0.000 1.119 121 I CA 1.257 62.510 61.300 -0.078 0.000 1.417 121 I CB -1.281 36.592 38.000 -0.212 0.000 1.078 121 I HN 0.345 nan 8.210 nan 0.000 0.421 122 R N 0.716 121.185 120.500 -0.053 0.000 2.081 122 R HA -0.165 4.175 4.340 0.000 0.000 0.235 122 R C 2.149 178.451 176.300 0.003 0.000 1.131 122 R CA 1.313 57.407 56.100 -0.011 0.000 0.960 122 R CB -0.242 30.037 30.300 -0.035 0.000 0.856 122 R HN 0.437 nan 8.270 nan 0.000 0.436 123 E N 0.168 120.360 120.200 -0.013 0.000 2.077 123 E HA -0.177 4.173 4.350 0.000 0.000 0.193 123 E C 2.119 178.721 176.600 0.002 0.000 0.989 123 E CA 1.036 57.432 56.400 -0.007 0.000 0.800 123 E CB 0.016 29.707 29.700 -0.014 0.000 0.746 123 E HN 0.265 nan 8.360 nan 0.000 0.452 124 R N 0.241 120.746 120.500 0.007 0.000 2.092 124 R HA -0.088 4.252 4.340 0.000 0.000 0.231 124 R C 2.318 178.624 176.300 0.010 0.000 1.119 124 R CA 0.773 56.878 56.100 0.009 0.000 0.970 124 R CB -0.131 30.182 30.300 0.021 0.000 0.864 124 R HN 0.172 nan 8.270 nan 0.000 0.440 125 I N 0.784 121.384 120.570 0.049 0.000 2.179 125 I HA -0.249 3.922 4.170 0.000 0.000 0.242 125 I C 2.451 178.605 176.117 0.062 0.000 1.088 125 I CA 1.353 62.708 61.300 0.092 0.000 1.357 125 I CB -0.871 37.226 38.000 0.162 0.000 1.051 125 I HN 0.071 nan 8.210 nan 0.000 0.409 126 R N 1.812 122.337 120.500 0.042 0.000 2.120 126 R HA -0.091 4.250 4.340 0.000 0.000 0.234 126 R C 2.168 178.475 176.300 0.010 0.000 1.123 126 R CA 1.829 57.945 56.100 0.026 0.000 0.975 126 R CB -0.600 29.708 30.300 0.014 0.000 0.866 126 R HN 0.327 nan 8.270 nan 0.000 0.446 127 A N 0.284 123.105 122.820 0.001 0.000 1.897 127 A HA -0.040 4.280 4.320 0.000 0.000 0.215 127 A C 1.993 179.564 177.584 -0.021 0.000 1.181 127 A CA 1.233 53.264 52.037 -0.010 0.000 0.620 127 A CB -0.609 18.383 19.000 -0.013 0.000 0.821 127 A HN 0.358 nan 8.150 nan 0.000 0.443 128 L N -0.137 121.063 121.223 -0.039 0.000 2.093 128 L HA -0.084 4.257 4.340 0.000 0.000 0.208 128 L C 2.025 178.881 176.870 -0.025 0.000 1.085 128 L CA 2.030 56.825 54.840 -0.075 0.000 0.755 128 L CB -0.566 41.369 42.059 -0.207 0.000 0.904 128 L HN 0.347 nan 8.230 nan 0.000 0.435 129 E N 0.155 120.364 120.200 0.015 0.000 2.152 129 E HA 0.004 4.354 4.350 0.000 0.000 0.192 129 E C 1.568 178.171 176.600 0.004 0.000 0.983 129 E CA 0.823 57.243 56.400 0.034 0.000 0.818 129 E CB -0.447 29.283 29.700 0.051 0.000 0.758 129 E HN 0.554 nan 8.360 nan 0.000 0.467 130 G N 2.681 111.480 108.800 -0.002 0.000 2.283 130 G HA2 -0.336 3.625 3.960 0.000 0.000 0.280 130 G HA3 -0.336 3.625 3.960 0.000 0.000 0.280 130 G C 0.182 175.074 174.900 -0.012 0.000 1.029 130 G CA 1.096 46.191 45.100 -0.009 0.000 0.840 130 G HN 0.369 nan 8.290 nan 0.000 0.505 131 R N -2.057 118.437 120.500 -0.011 0.000 2.680 131 R HA 0.618 4.958 4.340 0.000 0.000 0.269 131 R C -3.349 172.944 176.300 -0.012 0.000 1.026 131 R CA -2.169 53.921 56.100 -0.017 0.000 0.889 131 R CB 0.639 30.922 30.300 -0.029 0.000 1.241 131 R HN -0.018 nan 8.270 nan 0.000 0.463 132 P HA 0.065 nan 4.420 nan 0.000 0.262 132 P C -1.103 176.192 177.300 -0.008 0.000 1.182 132 P CA 0.040 63.134 63.100 -0.010 0.000 0.761 132 P CB 0.495 32.188 31.700 -0.012 0.000 0.795 133 L N 0.000 121.222 121.223 -0.001 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.842 54.840 0.004 0.000 0.813 133 L CB 0.000 42.067 42.059 0.013 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502