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 1e97_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARFIELVD VGDIEAIVQM FADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFFRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.488 175.510 -0.037 0.000 1.280 2 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 2 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 3 L N 1.837 123.035 121.223 -0.041 0.000 2.654 3 L HA 0.306 4.647 4.340 0.001 0.000 0.271 3 L C -1.851 174.996 176.870 -0.037 0.000 1.169 3 L CA -0.523 54.302 54.840 -0.025 0.000 0.947 3 L CB -0.159 41.893 42.059 -0.012 0.000 1.232 3 L HN 0.632 nan 8.230 nan 0.000 0.486 4 P HA 0.074 nan 4.420 nan 0.000 0.267 4 P C -0.531 176.725 177.300 -0.073 0.000 1.201 4 P CA -0.202 62.822 63.100 -0.125 0.000 0.775 4 P CB 0.201 31.724 31.700 -0.296 0.000 0.854 5 T N -1.687 112.831 114.554 -0.059 0.000 2.816 5 T HA 0.450 4.801 4.350 0.001 0.000 0.282 5 T C 1.437 176.126 174.700 -0.019 0.000 0.993 5 T CA -0.108 61.990 62.100 -0.004 0.000 0.994 5 T CB 0.594 69.464 68.868 0.003 0.000 1.025 5 T HN 0.326 nan 8.240 nan 0.000 0.529 6 A N 0.218 123.059 122.820 0.036 0.000 1.917 6 A HA -0.182 4.139 4.320 0.001 0.000 0.219 6 A C 2.449 180.003 177.584 -0.050 0.000 1.182 6 A CA 2.148 54.159 52.037 -0.043 0.000 0.633 6 A CB -1.330 17.617 19.000 -0.089 0.000 0.819 6 A HN 0.940 nan 8.150 nan 0.000 0.448 7 Q N -0.734 119.052 119.800 -0.024 0.000 2.124 7 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 7 Q C 1.982 177.942 176.000 -0.066 0.000 0.977 7 Q CA 1.750 57.532 55.803 -0.034 0.000 0.850 7 Q CB -0.090 28.637 28.738 -0.018 0.000 0.901 7 Q HN 0.818 nan 8.270 nan 0.000 0.429 8 E N -0.778 119.366 120.200 -0.092 0.000 2.107 8 E HA -0.125 4.226 4.350 0.001 0.000 0.191 8 E C 2.040 178.505 176.600 -0.226 0.000 0.982 8 E CA 1.095 57.409 56.400 -0.142 0.000 0.809 8 E CB 0.112 29.721 29.700 -0.151 0.000 0.756 8 E HN 0.153 nan 8.360 nan 0.000 0.459 9 V N 1.939 121.704 119.914 -0.249 0.000 2.332 9 V HA -0.303 3.818 4.120 0.001 0.000 0.248 9 V C 2.355 178.355 176.094 -0.156 0.000 1.055 9 V CA 1.867 63.976 62.300 -0.320 0.000 1.038 9 V CB -0.564 31.153 31.823 -0.177 0.000 0.651 9 V HN 0.266 nan 8.190 nan 0.000 0.450 10 Q N -0.116 119.631 119.800 -0.087 0.000 2.096 10 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 10 Q C 2.383 178.361 176.000 -0.036 0.000 0.982 10 Q CA 1.829 57.610 55.803 -0.038 0.000 0.850 10 Q CB -0.561 28.160 28.738 -0.028 0.000 0.901 10 Q HN 0.733 nan 8.270 nan 0.000 0.422 11 G N 0.666 109.429 108.800 -0.063 0.000 2.408 11 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 11 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 11 G C 1.415 176.286 174.900 -0.048 0.000 1.150 11 G CA 0.335 45.405 45.100 -0.051 0.000 0.776 11 G HN 0.154 nan 8.290 nan 0.000 0.542 12 L N -0.278 120.883 121.223 -0.104 0.000 2.056 12 L HA 0.008 4.349 4.340 0.001 0.000 0.207 12 L C 3.070 179.988 176.870 0.079 0.000 1.078 12 L CA 0.941 55.740 54.840 -0.069 0.000 0.749 12 L CB -0.261 41.619 42.059 -0.298 0.000 0.901 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 M N -0.988 118.666 119.600 0.089 0.000 2.229 13 M HA -0.142 4.338 4.480 0.001 0.000 0.264 13 M C 2.437 178.813 176.300 0.127 0.000 1.063 13 M CA 1.603 56.991 55.300 0.147 0.000 1.114 13 M CB -0.370 32.307 32.600 0.128 0.000 1.387 13 M HN 0.301 nan 8.290 nan 0.000 0.420 14 A N 0.333 123.194 122.820 0.069 0.000 1.930 14 A HA -0.178 4.143 4.320 0.001 0.000 0.217 14 A C 2.093 179.700 177.584 0.039 0.000 1.175 14 A CA 1.702 53.766 52.037 0.045 0.000 0.627 14 A CB -0.634 18.379 19.000 0.022 0.000 0.815 14 A HN 0.457 nan 8.150 nan 0.000 0.443 15 R N -1.451 119.077 120.500 0.047 0.000 2.081 15 R HA -0.164 4.176 4.340 0.001 0.000 0.235 15 R C 1.896 178.214 176.300 0.031 0.000 1.131 15 R CA 1.894 58.011 56.100 0.028 0.000 0.960 15 R CB -0.576 29.742 30.300 0.030 0.000 0.856 15 R HN 0.445 nan 8.270 nan 0.000 0.436 16 F N 0.953 120.870 119.950 -0.055 0.000 2.091 16 F HA -0.256 4.271 4.527 0.000 0.000 0.299 16 F C 1.821 177.555 175.800 -0.109 0.000 1.103 16 F CA 1.535 59.488 58.000 -0.078 0.000 1.228 16 F CB -0.202 38.756 39.000 -0.070 0.000 0.984 16 F HN 0.030 nan 8.300 nan 0.000 0.477 17 I N 0.487 120.998 120.570 -0.099 0.000 2.286 17 I HA -0.230 3.940 4.170 0.001 0.000 0.248 17 I C 2.287 178.287 176.117 -0.195 0.000 1.115 17 I CA 1.268 62.433 61.300 -0.225 0.000 1.392 17 I CB -1.498 36.417 38.000 -0.142 0.000 1.065 17 I HN 0.210 nan 8.210 nan 0.000 0.418 18 E N 0.657 120.780 120.200 -0.128 0.000 2.085 18 E HA -0.171 4.180 4.350 0.001 0.000 0.194 18 E C 2.384 178.900 176.600 -0.140 0.000 0.994 18 E CA 1.086 57.425 56.400 -0.101 0.000 0.801 18 E CB -0.188 29.473 29.700 -0.064 0.000 0.743 18 E HN 0.387 nan 8.360 nan 0.000 0.453 19 L N -0.529 120.573 121.223 -0.201 0.000 2.027 19 L HA -0.147 4.193 4.340 0.001 0.000 0.206 19 L C 2.318 179.028 176.870 -0.267 0.000 1.074 19 L CA 0.710 55.415 54.840 -0.226 0.000 0.745 19 L CB -0.429 41.473 42.059 -0.263 0.000 0.898 19 L HN 0.091 nan 8.230 nan 0.000 0.433 20 V N 0.145 119.827 119.914 -0.386 0.000 2.407 20 V HA -0.315 3.805 4.120 0.001 0.000 0.248 20 V C 2.189 178.192 176.094 -0.152 0.000 1.055 20 V CA 2.121 64.244 62.300 -0.295 0.000 1.049 20 V CB -0.413 31.207 31.823 -0.338 0.000 0.662 20 V HN 0.483 nan 8.190 nan 0.000 0.455 21 D N 0.225 120.543 120.400 -0.137 0.000 2.097 21 D HA -0.151 4.489 4.640 0.001 0.000 0.195 21 D C 1.998 178.261 176.300 -0.063 0.000 0.989 21 D CA 1.865 55.820 54.000 -0.075 0.000 0.827 21 D CB -0.065 40.699 40.800 -0.060 0.000 0.966 21 D HN 0.390 nan 8.370 nan 0.000 0.456 22 V N -3.175 116.694 119.914 -0.075 0.000 2.951 22 V HA 0.323 4.443 4.120 0.001 0.000 0.255 22 V C 1.628 177.688 176.094 -0.057 0.000 1.088 22 V CA 0.904 63.170 62.300 -0.057 0.000 1.109 22 V CB -0.529 31.261 31.823 -0.054 0.000 0.724 22 V HN 0.339 nan 8.190 nan 0.000 0.471 23 G N 0.535 109.289 108.800 -0.076 0.000 2.149 23 G HA2 -0.234 3.726 3.960 0.001 0.000 0.235 23 G HA3 -0.234 3.726 3.960 0.001 0.000 0.235 23 G C -0.111 174.749 174.900 -0.066 0.000 1.018 23 G CA 0.283 45.343 45.100 -0.065 0.000 0.728 23 G HN 0.624 nan 8.290 nan 0.000 0.508 24 D N 0.290 120.638 120.400 -0.086 0.000 2.483 24 D HA 0.370 5.011 4.640 0.001 0.000 0.220 24 D C 1.888 178.133 176.300 -0.092 0.000 1.173 24 D CA -0.480 53.475 54.000 -0.074 0.000 0.964 24 D CB -0.103 40.655 40.800 -0.071 0.000 1.046 24 D HN 0.320 nan 8.370 nan 0.000 0.517 25 I N 1.983 122.513 120.570 -0.067 0.000 2.208 25 I HA -0.267 3.904 4.170 0.001 0.000 0.245 25 I C 2.121 178.206 176.117 -0.052 0.000 1.097 25 I CA 1.095 62.357 61.300 -0.064 0.000 1.363 25 I CB 0.059 38.055 38.000 -0.007 0.000 1.051 25 I HN 0.323 nan 8.210 nan 0.000 0.413 26 E N 0.689 120.872 120.200 -0.028 0.000 2.106 26 E HA -0.174 4.176 4.350 0.001 0.000 0.192 26 E C 2.359 178.952 176.600 -0.012 0.000 0.984 26 E CA 1.185 57.578 56.400 -0.010 0.000 0.806 26 E CB -0.200 29.498 29.700 -0.004 0.000 0.750 26 E HN 0.533 nan 8.360 nan 0.000 0.458 27 A N 0.976 123.777 122.820 -0.031 0.000 1.930 27 A HA -0.140 4.181 4.320 0.001 0.000 0.217 27 A C 2.147 179.716 177.584 -0.025 0.000 1.175 27 A CA 0.885 52.906 52.037 -0.026 0.000 0.627 27 A CB -0.474 18.501 19.000 -0.042 0.000 0.815 27 A HN 0.127 nan 8.150 nan 0.000 0.443 28 I N -0.327 120.190 120.570 -0.089 0.000 2.142 28 I HA -0.228 3.943 4.170 0.001 0.000 0.240 28 I C 2.343 178.511 176.117 0.085 0.000 1.078 28 I CA 1.303 62.532 61.300 -0.118 0.000 1.343 28 I CB -0.421 37.316 38.000 -0.439 0.000 1.046 28 I HN 0.146 nan 8.210 nan 0.000 0.405 29 V N 0.334 120.265 119.914 0.028 0.000 2.380 29 V HA -0.329 3.791 4.120 0.001 0.000 0.251 29 V C 2.363 178.588 176.094 0.218 0.000 1.063 29 V CA 1.962 64.337 62.300 0.124 0.000 1.055 29 V CB -0.706 31.150 31.823 0.055 0.000 0.657 29 V HN 0.453 nan 8.190 nan 0.000 0.455 30 Q N -0.950 118.931 119.800 0.135 0.000 2.369 30 Q HA 0.008 4.348 4.340 0.001 0.000 0.206 30 Q C 2.009 178.085 176.000 0.125 0.000 0.963 30 Q CA 1.124 56.994 55.803 0.111 0.000 0.894 30 Q CB -0.199 28.573 28.738 0.057 0.000 0.965 30 Q HN 0.588 nan 8.270 nan 0.000 0.475 31 M N -0.683 119.008 119.600 0.151 0.000 2.476 31 M HA 0.023 4.504 4.480 0.001 0.000 0.262 31 M C -0.439 175.829 176.300 -0.054 0.000 1.079 31 M CA 0.365 55.696 55.300 0.051 0.000 1.104 31 M CB 0.212 32.828 32.600 0.027 0.000 1.409 31 M HN 0.038 nan 8.290 nan 0.000 0.467 32 F N 0.114 120.097 119.950 0.055 0.000 2.378 32 F HA 0.479 5.006 4.527 0.000 0.000 0.325 32 F C 0.881 176.693 175.800 0.020 0.000 1.097 32 F CA -1.233 56.783 58.000 0.027 0.000 1.079 32 F CB 0.499 39.518 39.000 0.031 0.000 1.240 32 F HN -0.103 nan 8.300 nan 0.000 0.519 33 A N 1.320 124.245 122.820 0.177 0.000 2.366 33 A HA 0.130 4.450 4.320 0.001 0.000 0.249 33 A C 1.343 178.985 177.584 0.097 0.000 1.084 33 A CA 0.010 52.114 52.037 0.113 0.000 0.794 33 A CB -0.042 19.008 19.000 0.083 0.000 1.034 33 A HN 0.892 nan 8.150 nan 0.000 0.491 34 D N 0.285 120.721 120.400 0.061 0.000 2.218 34 D HA -0.191 4.450 4.640 0.001 0.000 0.204 34 D C 0.058 176.353 176.300 -0.009 0.000 0.976 34 D CA 1.540 55.563 54.000 0.038 0.000 0.853 34 D CB -0.127 40.697 40.800 0.040 0.000 0.939 34 D HN 0.612 nan 8.370 nan 0.000 0.481 35 D N 0.351 120.725 120.400 -0.044 0.000 2.501 35 D HA 0.300 4.940 4.640 0.001 0.000 0.226 35 D C 0.446 176.452 176.300 -0.490 0.000 1.198 35 D CA -0.573 53.298 54.000 -0.214 0.000 0.830 35 D CB -0.115 40.730 40.800 0.075 0.000 1.014 35 D HN 0.263 nan 8.370 nan 0.000 0.496 36 A N 0.806 123.488 122.820 -0.230 0.000 2.492 36 A HA 0.452 4.772 4.320 0.001 0.000 0.236 36 A C 0.771 178.203 177.584 -0.253 0.000 1.078 36 A CA 0.374 52.337 52.037 -0.122 0.000 0.773 36 A CB 0.019 19.110 19.000 0.151 0.000 1.023 36 A HN 0.404 nan 8.150 nan 0.000 0.504 37 T N -1.465 113.028 114.554 -0.101 0.000 2.908 37 T HA 0.647 4.997 4.350 0.001 0.000 0.290 37 T C -0.742 173.927 174.700 -0.052 0.000 1.034 37 T CA -0.703 61.351 62.100 -0.077 0.000 1.010 37 T CB 1.349 70.231 68.868 0.023 0.000 1.068 37 T HN 0.783 nan 8.240 nan 0.000 0.481 38 V N 2.148 121.988 119.914 -0.123 0.000 2.656 38 V HA 0.531 4.651 4.120 0.001 0.000 0.307 38 V C -0.651 175.327 176.094 -0.193 0.000 1.051 38 V CA -0.782 61.422 62.300 -0.159 0.000 0.893 38 V CB 2.005 33.620 31.823 -0.348 0.000 0.999 38 V HN 1.044 nan 8.190 nan 0.000 0.426 39 E N 3.088 123.211 120.200 -0.130 0.000 2.331 39 E HA 0.399 4.749 4.350 0.001 0.000 0.243 39 E C -1.522 175.013 176.600 -0.107 0.000 0.925 39 E CA -0.370 55.947 56.400 -0.138 0.000 0.760 39 E CB 1.480 31.133 29.700 -0.077 0.000 1.254 39 E HN 0.557 nan 8.360 nan 0.000 0.419 40 D N 3.949 124.265 120.400 -0.140 0.000 2.602 40 D HA 0.227 4.867 4.640 0.001 0.000 0.245 40 D C -2.539 173.791 176.300 0.050 0.000 1.325 40 D CA -1.906 52.115 54.000 0.036 0.000 0.952 40 D CB 1.750 42.644 40.800 0.157 0.000 1.317 40 D HN 0.134 nan 8.370 nan 0.000 0.577 41 P HA 0.262 nan 4.420 nan 0.000 0.276 41 P C -0.116 176.980 177.300 -0.339 0.000 1.244 41 P CA -0.603 62.227 63.100 -0.449 0.000 0.801 41 P CB 0.690 31.614 31.700 -1.293 0.000 1.006 42 F N 1.061 120.732 119.950 -0.464 0.000 2.572 42 F HA 0.340 4.867 4.527 0.000 0.000 0.370 42 F C 1.433 177.035 175.800 -0.329 0.000 1.103 42 F CA 2.122 59.857 58.000 -0.442 0.000 1.286 42 F CB 0.023 38.570 39.000 -0.756 0.000 1.105 42 F HN 0.718 nan 8.300 nan 0.000 0.583 43 G N 3.414 111.588 108.800 -1.044 0.000 2.284 43 G HA2 -0.206 3.754 3.960 0.001 0.000 0.201 43 G HA3 -0.206 3.754 3.960 0.001 0.000 0.201 43 G C -0.112 174.517 174.900 -0.453 0.000 0.998 43 G CA -0.109 44.584 45.100 -0.679 0.000 0.651 43 G HN 0.726 nan 8.290 nan 0.000 0.489 44 Q N 1.748 121.305 119.800 -0.405 0.000 2.214 44 Q HA 0.609 4.949 4.340 0.001 0.000 0.251 44 Q C -2.120 173.727 176.000 -0.254 0.000 0.936 44 Q CA -1.820 53.819 55.803 -0.275 0.000 0.894 44 Q CB 1.533 30.135 28.738 -0.226 0.000 1.252 44 Q HN 0.261 nan 8.270 nan 0.000 0.448 45 P HA 0.094 nan 4.420 nan 0.000 0.267 45 P C -2.540 174.671 177.300 -0.149 0.000 1.200 45 P CA -0.899 62.109 63.100 -0.153 0.000 0.772 45 P CB -0.170 31.463 31.700 -0.111 0.000 0.855 46 P HA 0.250 nan 4.420 nan 0.000 0.274 46 P C -0.230 177.010 177.300 -0.100 0.000 1.246 46 P CA -0.246 62.783 63.100 -0.118 0.000 0.795 46 P CB 0.764 32.421 31.700 -0.071 0.000 1.006 47 I N -0.406 120.082 120.570 -0.136 0.000 2.441 47 I HA 0.535 4.705 4.170 0.001 0.000 0.295 47 I C -1.112 174.975 176.117 -0.050 0.000 0.994 47 I CA -0.891 60.343 61.300 -0.110 0.000 1.144 47 I CB 1.763 39.638 38.000 -0.209 0.000 1.314 47 I HN 0.372 nan 8.210 nan 0.000 0.445 48 H N 4.535 123.553 119.070 -0.086 0.000 2.538 48 H HA 0.710 5.266 4.556 0.000 0.000 0.353 48 H C -0.045 175.260 175.328 -0.037 0.000 1.109 48 H CA 0.792 56.807 56.048 -0.054 0.000 1.192 48 H CB 1.754 31.495 29.762 -0.036 0.000 1.555 48 H HN 1.216 nan 8.280 nan 0.000 0.518 49 G N 3.026 111.612 108.800 -0.357 0.000 2.716 49 G HA2 -0.232 3.728 3.960 0.001 0.000 0.686 49 G HA3 -0.232 3.728 3.960 0.001 0.000 0.686 49 G C 0.493 175.352 174.900 -0.068 0.000 1.337 49 G CA -0.078 44.941 45.100 -0.135 0.000 0.829 49 G HN 0.809 nan 8.290 nan 0.000 0.599 50 R N 0.207 120.688 120.500 -0.031 0.000 2.117 50 R HA -0.130 4.210 4.340 0.001 0.000 0.243 50 R C 2.444 178.751 176.300 0.012 0.000 1.143 50 R CA 1.904 57.999 56.100 -0.008 0.000 0.968 50 R CB -0.137 30.179 30.300 0.028 0.000 0.863 50 R HN 0.775 nan 8.270 nan 0.000 0.444 51 E N 0.940 121.155 120.200 0.024 0.000 2.017 51 E HA -0.253 4.098 4.350 0.001 0.000 0.193 51 E C 1.942 178.564 176.600 0.037 0.000 0.997 51 E CA 1.432 57.852 56.400 0.033 0.000 0.804 51 E CB 0.067 29.788 29.700 0.035 0.000 0.757 51 E HN 0.382 nan 8.360 nan 0.000 0.448 52 Q N -0.029 119.788 119.800 0.029 0.000 2.181 52 Q HA -0.149 4.191 4.340 0.001 0.000 0.205 52 Q C 2.277 178.301 176.000 0.041 0.000 0.980 52 Q CA 1.287 57.106 55.803 0.028 0.000 0.862 52 Q CB -0.052 28.693 28.738 0.011 0.000 0.905 52 Q HN 0.421 nan 8.270 nan 0.000 0.429 53 I N 0.095 120.668 120.570 0.005 0.000 2.353 53 I HA -0.208 3.962 4.170 0.001 0.000 0.248 53 I C 2.325 178.584 176.117 0.238 0.000 1.119 53 I CA 0.702 62.026 61.300 0.040 0.000 1.417 53 I CB -0.296 37.590 38.000 -0.190 0.000 1.078 53 I HN 0.141 nan 8.210 nan 0.000 0.421 54 A N 0.891 123.797 122.820 0.144 0.000 1.898 54 A HA -0.123 4.198 4.320 0.001 0.000 0.216 54 A C 2.568 180.247 177.584 0.158 0.000 1.181 54 A CA 1.701 53.835 52.037 0.162 0.000 0.620 54 A CB -0.785 18.266 19.000 0.086 0.000 0.819 54 A HN 0.397 nan 8.150 nan 0.000 0.442 55 A N -0.764 122.125 122.820 0.116 0.000 1.883 55 A HA -0.100 4.220 4.320 0.001 0.000 0.217 55 A C 2.068 179.707 177.584 0.092 0.000 1.186 55 A CA 1.756 53.844 52.037 0.086 0.000 0.624 55 A CB -0.834 18.207 19.000 0.069 0.000 0.822 55 A HN 0.826 nan 8.150 nan 0.000 0.444 56 F N -0.415 119.507 119.950 -0.048 0.000 2.095 56 F HA -0.178 4.349 4.527 0.000 0.000 0.298 56 F C 1.840 177.526 175.800 -0.191 0.000 1.104 56 F CA 1.855 59.768 58.000 -0.145 0.000 1.232 56 F CB -0.462 38.392 39.000 -0.243 0.000 0.987 56 F HN 0.182 nan 8.300 nan 0.000 0.475 57 F N 0.406 120.259 119.950 -0.161 0.000 2.259 57 F HA 0.013 4.540 4.527 0.001 0.000 0.298 57 F C 2.636 178.317 175.800 -0.199 0.000 1.088 57 F CA 1.330 59.168 58.000 -0.270 0.000 1.358 57 F CB -0.663 38.307 39.000 -0.050 0.000 1.040 57 F HN -0.156 nan 8.300 nan 0.000 0.505 58 R N -0.125 120.406 120.500 0.052 0.000 2.066 58 R HA -0.196 4.144 4.340 0.001 0.000 0.232 58 R C 2.245 178.515 176.300 -0.050 0.000 1.131 58 R CA 1.416 57.523 56.100 0.012 0.000 0.955 58 R CB -0.351 29.964 30.300 0.025 0.000 0.851 58 R HN 0.150 nan 8.270 nan 0.000 0.432 59 Q N -0.716 119.029 119.800 -0.091 0.000 2.045 59 Q HA -0.136 4.204 4.340 0.001 0.000 0.206 59 Q C 1.806 177.712 176.000 -0.155 0.000 0.991 59 Q CA 2.302 58.038 55.803 -0.111 0.000 0.851 59 Q CB -0.523 28.143 28.738 -0.120 0.000 0.911 59 Q HN 0.441 nan 8.270 nan 0.000 0.418 60 G N -0.893 107.744 108.800 -0.272 0.000 2.426 60 G HA2 0.047 4.007 3.960 0.001 0.000 0.214 60 G HA3 0.047 4.007 3.960 0.001 0.000 0.214 60 G C 0.341 175.150 174.900 -0.153 0.000 1.156 60 G CA 0.139 45.080 45.100 -0.265 0.000 0.802 60 G HN 0.214 nan 8.290 nan 0.000 0.534 66 V N 2.092 122.000 119.914 -0.010 0.000 2.628 66 V HA 0.592 4.712 4.120 0.001 0.000 0.306 66 V C -0.282 175.807 176.094 -0.008 0.000 1.045 66 V CA -0.777 61.517 62.300 -0.011 0.000 0.905 66 V CB 1.843 33.653 31.823 -0.021 0.000 0.997 66 V HN 0.436 nan 8.190 nan 0.000 0.436 67 R N 3.328 123.829 120.500 0.001 0.000 2.621 67 R HA 0.906 5.246 4.340 0.001 0.000 0.284 67 R C -1.295 175.023 176.300 0.030 0.000 0.998 67 R CA -0.556 55.548 56.100 0.006 0.000 0.895 67 R CB 2.227 32.531 30.300 0.007 0.000 1.195 67 R HN 0.767 nan 8.270 nan 0.000 0.450 68 A N 2.465 125.304 122.820 0.031 0.000 2.414 68 A HA 0.763 5.083 4.320 0.001 0.000 0.306 68 A C -0.740 176.887 177.584 0.072 0.000 1.054 68 A CA -0.662 51.426 52.037 0.085 0.000 0.724 68 A CB 1.217 20.258 19.000 0.068 0.000 1.267 68 A HN 1.047 nan 8.150 nan 0.000 0.418 69 C N 0.694 120.076 119.300 0.136 0.000 2.994 69 C HA 0.771 5.232 4.460 0.001 0.000 0.305 69 C C -0.397 174.696 174.990 0.173 0.000 1.251 69 C CA -1.057 58.023 59.018 0.104 0.000 1.478 69 C CB 0.033 27.817 27.740 0.074 0.000 1.922 69 C HN 0.873 nan 8.230 nan 0.000 0.472 70 L N 2.484 123.783 121.223 0.126 0.000 2.367 70 L HA 0.345 4.685 4.340 0.001 0.000 0.275 70 L C 1.429 178.379 176.870 0.133 0.000 1.129 70 L CA 0.472 55.406 54.840 0.157 0.000 0.839 70 L CB 1.694 43.811 42.059 0.097 0.000 1.133 70 L HN 1.070 nan 8.230 nan 0.000 0.453 71 T N -1.306 113.336 114.554 0.146 0.000 3.134 71 T HA 0.463 4.814 4.350 0.001 0.000 0.260 71 T C 0.353 175.096 174.700 0.072 0.000 1.027 71 T CA -0.038 62.117 62.100 0.092 0.000 0.913 71 T CB 0.374 69.288 68.868 0.078 0.000 1.046 71 T HN 0.740 nan 8.240 nan 0.000 0.553 72 G N 1.347 110.195 108.800 0.079 0.000 2.466 72 G HA2 0.550 4.510 3.960 0.001 0.000 0.291 72 G HA3 0.550 4.510 3.960 0.001 0.000 0.291 72 G C -3.347 171.590 174.900 0.062 0.000 1.460 72 G CA -1.145 43.991 45.100 0.060 0.000 0.791 72 G HN -0.003 nan 8.290 nan 0.000 0.505 73 P HA 0.366 nan 4.420 nan 0.000 0.269 73 P C 0.004 177.332 177.300 0.046 0.000 1.215 73 P CA -0.412 62.711 63.100 0.038 0.000 0.780 73 P CB 0.929 32.643 31.700 0.023 0.000 0.898 74 V N 3.700 123.640 119.914 0.042 0.000 2.488 74 V HA 0.150 4.270 4.120 0.001 0.000 0.277 74 V C 0.801 176.908 176.094 0.023 0.000 1.046 74 V CA 0.036 62.363 62.300 0.046 0.000 0.986 74 V CB 0.163 32.011 31.823 0.042 0.000 0.989 74 V HN 0.422 nan 8.190 nan 0.000 0.475 75 R N 3.702 124.215 120.500 0.022 0.000 2.229 75 R HA 0.705 5.045 4.340 0.001 0.000 0.328 75 R C -0.145 176.147 176.300 -0.013 0.000 1.009 75 R CA 0.078 56.176 56.100 -0.003 0.000 0.864 75 R CB 1.324 31.622 30.300 -0.004 0.000 1.085 75 R HN 0.880 nan 8.270 nan 0.000 0.453 76 A N 1.712 124.504 122.820 -0.047 0.000 2.374 76 A HA 0.686 5.007 4.320 0.001 0.000 0.317 76 A C -0.426 177.067 177.584 -0.152 0.000 1.094 76 A CA -0.634 51.362 52.037 -0.069 0.000 0.765 76 A CB 1.304 20.262 19.000 -0.070 0.000 1.268 76 A HN 0.763 nan 8.150 nan 0.000 0.438 77 S N 0.408 116.021 115.700 -0.145 0.000 2.768 77 S HA 0.517 4.987 4.470 0.001 0.000 0.300 77 S C 0.194 174.633 174.600 -0.269 0.000 1.122 77 S CA -0.569 57.495 58.200 -0.228 0.000 0.995 77 S CB 0.499 63.644 63.200 -0.091 0.000 1.195 77 S HN 0.667 nan 8.310 nan 0.000 0.547 78 H N 0.557 119.629 119.070 0.003 0.000 2.539 78 H HA 0.203 4.759 4.556 0.001 0.000 0.269 78 H C 0.624 175.953 175.328 0.001 0.000 0.980 78 H CA 0.660 56.707 56.048 -0.003 0.000 1.152 78 H CB -0.374 29.385 29.762 -0.006 0.000 1.407 78 H HN 0.843 nan 8.280 nan 0.000 0.564 79 N N -0.599 118.150 118.700 0.081 0.000 2.380 79 N HA 0.171 4.911 4.740 0.001 0.000 0.255 79 N C 0.777 176.322 175.510 0.058 0.000 1.158 79 N CA 0.263 53.350 53.050 0.063 0.000 0.878 79 N CB 0.743 39.260 38.487 0.051 0.000 1.138 79 N HN 0.075 nan 8.380 nan 0.000 0.509 80 G N -0.201 108.637 108.800 0.063 0.000 2.147 80 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 80 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 80 G C -0.136 174.877 174.900 0.189 0.000 1.005 80 G CA 0.032 45.199 45.100 0.111 0.000 0.713 80 G HN 0.483 nan 8.290 nan 0.000 0.515 81 C N -0.582 118.787 119.300 0.116 0.000 2.529 81 C HA 0.999 5.460 4.460 0.001 0.000 0.329 81 C C 0.772 175.818 174.990 0.093 0.000 1.194 81 C CA 0.277 59.358 59.018 0.105 0.000 1.779 81 C CB 1.446 29.211 27.740 0.042 0.000 2.322 81 C HN 1.243 nan 8.230 nan 0.000 0.500 82 G N 0.281 109.142 108.800 0.101 0.000 2.698 82 G HA2 0.831 4.791 3.960 0.001 0.000 0.293 82 G HA3 0.831 4.791 3.960 0.001 0.000 0.293 82 G C -1.853 173.085 174.900 0.063 0.000 1.437 82 G CA -0.065 45.085 45.100 0.082 0.000 0.852 82 G HN 1.220 nan 8.290 nan 0.000 0.499 83 A N 0.699 123.552 122.820 0.055 0.000 2.486 83 A HA 0.915 5.235 4.320 0.001 0.000 0.300 83 A C -0.446 177.191 177.584 0.089 0.000 1.048 83 A CA -0.485 51.592 52.037 0.067 0.000 0.696 83 A CB 1.637 20.655 19.000 0.030 0.000 1.278 83 A HN 1.848 nan 8.150 nan 0.000 0.405 84 M N 1.308 120.996 119.600 0.146 0.000 2.470 84 M HA 0.770 5.250 4.480 0.001 0.000 0.285 84 M C -3.209 173.253 176.300 0.270 0.000 1.213 84 M CA -1.791 53.617 55.300 0.180 0.000 0.901 84 M CB 2.901 35.611 32.600 0.183 0.000 1.718 84 M HN 0.312 nan 8.290 nan 0.000 0.469 85 P HA 0.658 nan 4.420 nan 0.000 0.298 85 P C -1.758 175.731 177.300 0.315 0.000 1.314 85 P CA -0.189 63.027 63.100 0.194 0.000 0.854 85 P CB 0.912 32.671 31.700 0.098 0.000 1.019 86 F N -0.192 119.804 119.950 0.077 0.000 2.741 86 F HA 0.752 5.279 4.527 0.001 0.000 0.313 86 F C -1.327 174.502 175.800 0.047 0.000 1.153 86 F CA -1.455 56.586 58.000 0.067 0.000 0.931 86 F CB 1.604 40.658 39.000 0.091 0.000 1.335 86 F HN 0.283 nan 8.300 nan 0.000 0.460 87 R N 1.620 122.210 120.500 0.151 0.000 2.670 87 R HA 0.859 5.199 4.340 0.001 0.000 0.289 87 R C -2.287 174.091 176.300 0.130 0.000 0.965 87 R CA -0.802 55.309 56.100 0.018 0.000 0.899 87 R CB 2.255 32.568 30.300 0.022 0.000 1.173 87 R HN 0.746 nan 8.270 nan 0.000 0.456 88 V N 3.265 123.193 119.914 0.023 0.000 2.495 88 V HA 0.360 4.480 4.120 0.001 0.000 0.298 88 V C -0.610 175.478 176.094 -0.011 0.000 1.031 88 V CA -0.699 61.630 62.300 0.047 0.000 0.871 88 V CB 1.795 33.626 31.823 0.013 0.000 0.988 88 V HN 0.821 nan 8.190 nan 0.000 0.432 89 E N 5.951 126.155 120.200 0.006 0.000 2.145 89 E HA 0.572 4.923 4.350 0.001 0.000 0.270 89 E C -0.423 176.174 176.600 -0.005 0.000 0.906 89 E CA -0.467 55.932 56.400 -0.001 0.000 0.761 89 E CB 1.979 31.686 29.700 0.011 0.000 1.116 89 E HN 0.692 nan 8.360 nan 0.000 0.408 90 M N 0.041 119.637 119.600 -0.007 0.000 2.660 90 M HA 0.667 5.147 4.480 0.001 0.000 0.276 90 M C -0.914 175.409 176.300 0.039 0.000 1.044 90 M CA -0.968 54.334 55.300 0.003 0.000 0.901 90 M CB 1.125 33.710 32.600 -0.026 0.000 1.648 90 M HN 0.143 nan 8.290 nan 0.000 0.520 91 V N 1.284 121.239 119.914 0.068 0.000 2.595 91 V HA 0.192 4.312 4.120 0.001 0.000 0.269 91 V C -1.906 174.299 176.094 0.184 0.000 0.982 91 V CA -0.283 62.077 62.300 0.099 0.000 0.873 91 V CB 1.196 33.056 31.823 0.062 0.000 1.051 91 V HN 0.832 nan 8.190 nan 0.000 0.466 92 W N 5.894 127.183 121.300 -0.018 0.000 2.507 92 W HA 0.390 5.050 4.660 0.000 0.000 0.334 92 W C 0.816 177.330 176.519 -0.008 0.000 1.165 92 W CA -0.645 56.692 57.345 -0.015 0.000 1.460 92 W CB -0.435 29.017 29.460 -0.013 0.000 1.404 92 W HN 0.835 nan 8.180 nan 0.000 0.435 93 N N 4.731 123.550 118.700 0.199 0.000 2.648 93 N HA -0.222 4.518 4.740 0.001 0.000 0.265 93 N C 1.065 176.543 175.510 -0.053 0.000 1.100 93 N CA 0.784 53.818 53.050 -0.027 0.000 0.715 93 N CB -0.900 37.419 38.487 -0.279 0.000 0.881 93 N HN 0.961 nan 8.380 nan 0.000 0.548 94 G N 0.379 109.184 108.800 0.008 0.000 2.480 94 G HA2 -0.421 3.540 3.960 0.001 0.000 0.246 94 G HA3 -0.421 3.540 3.960 0.001 0.000 0.246 94 G C 0.078 174.976 174.900 -0.003 0.000 1.073 94 G CA 1.035 46.133 45.100 -0.004 0.000 0.643 94 G HN 0.621 nan 8.290 nan 0.000 0.525 95 Q N 2.494 122.282 119.800 -0.021 0.000 2.294 95 Q HA 0.489 4.830 4.340 0.001 0.000 0.257 95 Q C -2.270 173.767 176.000 0.061 0.000 0.955 95 Q CA -2.023 53.776 55.803 -0.007 0.000 0.936 95 Q CB 1.475 30.175 28.738 -0.063 0.000 1.188 95 Q HN 0.352 nan 8.270 nan 0.000 0.420 96 P HA 0.090 nan 4.420 nan 0.000 0.281 96 P C -0.855 176.490 177.300 0.075 0.000 1.252 96 P CA -0.263 62.876 63.100 0.064 0.000 0.778 96 P CB 0.565 32.288 31.700 0.037 0.000 0.895 97 C N 1.231 120.582 119.300 0.085 0.000 3.213 97 C HA 0.985 5.446 4.460 0.001 0.000 0.319 97 C C -0.385 174.619 174.990 0.024 0.000 1.386 97 C CA -1.107 57.955 59.018 0.073 0.000 1.494 97 C CB 1.290 29.108 27.740 0.131 0.000 1.905 97 C HN 0.665 nan 8.230 nan 0.000 0.456 98 A N 0.409 123.232 122.820 0.005 0.000 2.414 98 A HA 0.865 5.185 4.320 0.001 0.000 0.306 98 A C -1.592 175.952 177.584 -0.067 0.000 1.054 98 A CA -0.359 51.660 52.037 -0.029 0.000 0.724 98 A CB 1.454 20.448 19.000 -0.011 0.000 1.267 98 A HN 1.399 nan 8.150 nan 0.000 0.418 99 L N 1.563 122.710 121.223 -0.126 0.000 2.409 99 L HA 0.558 4.898 4.340 0.001 0.000 0.272 99 L C -1.532 175.214 176.870 -0.206 0.000 0.980 99 L CA -0.239 54.479 54.840 -0.203 0.000 0.826 99 L CB 1.975 43.797 42.059 -0.396 0.000 1.268 99 L HN 0.648 nan 8.230 nan 0.000 0.407 100 D N 4.472 124.781 120.400 -0.151 0.000 2.274 100 D HA 0.521 5.161 4.640 0.001 0.000 0.239 100 D C -0.698 175.478 176.300 -0.207 0.000 1.104 100 D CA 0.077 53.979 54.000 -0.164 0.000 0.840 100 D CB 2.214 42.973 40.800 -0.068 0.000 1.100 100 D HN 0.264 nan 8.370 nan 0.000 0.477 101 V N 2.899 122.545 119.914 -0.447 0.000 2.962 101 V HA 0.519 4.639 4.120 0.001 0.000 0.313 101 V C 0.032 175.909 176.094 -0.362 0.000 1.099 101 V CA -0.834 61.212 62.300 -0.422 0.000 0.971 101 V CB 2.656 34.016 31.823 -0.772 0.000 1.028 101 V HN 0.395 nan 8.190 nan 0.000 0.430 102 I N 2.008 122.588 120.570 0.016 0.000 2.466 102 I HA 0.443 4.614 4.170 0.001 0.000 0.289 102 I C -1.251 175.073 176.117 0.346 0.000 1.026 102 I CA -0.348 61.047 61.300 0.159 0.000 1.078 102 I CB 1.995 40.067 38.000 0.120 0.000 1.249 102 I HN 0.567 nan 8.210 nan 0.000 0.429 103 D N 5.303 125.967 120.400 0.439 0.000 2.168 103 D HA 0.488 5.129 4.640 0.001 0.000 0.246 103 D C -0.805 175.633 176.300 0.229 0.000 1.050 103 D CA -0.057 54.169 54.000 0.377 0.000 0.857 103 D CB 2.548 43.583 40.800 0.391 0.000 1.169 103 D HN -0.006 nan 8.370 nan 0.000 0.453 104 V N 3.693 123.714 119.914 0.179 0.000 2.487 104 V HA 0.477 4.597 4.120 0.001 0.000 0.298 104 V C -0.153 175.940 176.094 -0.001 0.000 1.028 104 V CA -0.501 61.860 62.300 0.101 0.000 0.860 104 V CB 1.397 33.307 31.823 0.146 0.000 0.991 104 V HN 0.460 nan 8.190 nan 0.000 0.427 105 M N 4.908 124.463 119.600 -0.074 0.000 2.464 105 M HA 0.607 5.088 4.480 0.001 0.000 0.308 105 M C -0.582 175.563 176.300 -0.259 0.000 1.127 105 M CA -0.555 54.589 55.300 -0.260 0.000 0.913 105 M CB 2.762 35.060 32.600 -0.503 0.000 1.689 105 M HN 0.580 nan 8.290 nan 0.000 0.445 106 R N 2.148 122.459 120.500 -0.315 0.000 2.437 106 R HA 0.666 5.006 4.340 0.001 0.000 0.310 106 R C -1.875 174.225 176.300 -0.333 0.000 0.955 106 R CA -0.279 55.711 56.100 -0.183 0.000 0.851 106 R CB 1.101 31.354 30.300 -0.078 0.000 1.161 106 R HN 0.516 nan 8.270 nan 0.000 0.446 107 F N 2.054 121.971 119.950 -0.055 0.000 2.440 107 F HA 0.272 4.799 4.527 0.000 0.000 0.328 107 F C 0.620 176.396 175.800 -0.040 0.000 1.070 107 F CA -0.261 57.703 58.000 -0.059 0.000 1.011 107 F CB 1.158 40.120 39.000 -0.063 0.000 1.226 107 F HN 0.647 nan 8.300 nan 0.000 0.491 108 D N -0.314 120.183 120.400 0.163 0.000 2.487 108 D HA 0.093 4.733 4.640 0.001 0.000 0.262 108 D C 0.541 176.848 176.300 0.011 0.000 1.130 108 D CA -0.570 53.468 54.000 0.063 0.000 1.038 108 D CB 0.210 41.044 40.800 0.056 0.000 1.142 108 D HN 0.604 nan 8.370 nan 0.000 0.575 109 E N -0.500 119.618 120.200 -0.136 0.000 2.520 109 E HA -0.197 4.153 4.350 0.001 0.000 0.201 109 E C -0.018 176.395 176.600 -0.312 0.000 1.122 109 E CA 0.804 57.069 56.400 -0.225 0.000 0.896 109 E CB -0.753 28.774 29.700 -0.288 0.000 0.891 109 E HN 0.653 nan 8.360 nan 0.000 0.533 110 H N -0.971 118.124 119.070 0.041 0.000 3.058 110 H HA 0.309 4.865 4.556 0.001 0.000 0.266 110 H C 0.908 176.256 175.328 0.033 0.000 1.135 110 H CA -0.003 56.064 56.048 0.032 0.000 1.174 110 H CB 1.389 31.173 29.762 0.036 0.000 1.581 110 H HN 0.323 nan 8.280 nan 0.000 0.553 111 G N 1.445 110.321 108.800 0.126 0.000 2.160 111 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 111 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 111 G C 0.036 175.066 174.900 0.217 0.000 1.022 111 G CA -0.192 44.955 45.100 0.078 0.000 0.741 111 G HN 0.311 nan 8.290 nan 0.000 0.508 112 R N -0.801 119.861 120.500 0.270 0.000 2.664 112 R HA 0.567 4.908 4.340 0.001 0.000 0.286 112 R C 0.632 176.999 176.300 0.112 0.000 0.967 112 R CA -1.091 55.130 56.100 0.202 0.000 0.933 112 R CB 1.177 31.561 30.300 0.140 0.000 1.146 112 R HN 0.231 nan 8.270 nan 0.000 0.468 113 I N 2.938 123.391 120.570 -0.196 0.000 2.578 113 I HA -0.127 4.043 4.170 0.001 0.000 0.286 113 I C 1.670 177.637 176.117 -0.250 0.000 1.126 113 I CA 0.615 61.565 61.300 -0.583 0.000 1.380 113 I CB 0.681 38.075 38.000 -1.009 0.000 1.408 113 I HN 0.618 nan 8.210 nan 0.000 0.532 114 Q N 3.967 123.648 119.800 -0.199 0.000 2.204 114 Q HA -0.019 4.321 4.340 0.001 0.000 0.198 114 Q C 0.587 176.557 176.000 -0.050 0.000 0.946 114 Q CA 0.853 56.617 55.803 -0.064 0.000 0.859 114 Q CB 0.613 29.329 28.738 -0.037 0.000 0.946 114 Q HN 0.725 nan 8.270 nan 0.000 0.474 115 T N -0.368 114.122 114.554 -0.108 0.000 2.956 115 T HA 0.483 4.833 4.350 0.001 0.000 0.312 115 T C -1.607 173.041 174.700 -0.086 0.000 1.151 115 T CA -0.745 61.325 62.100 -0.051 0.000 1.024 115 T CB 1.578 70.430 68.868 -0.027 0.000 1.140 115 T HN 0.141 nan 8.240 nan 0.000 0.473 116 M N 3.549 123.144 119.600 -0.009 0.000 2.326 116 M HA 0.485 4.965 4.480 0.001 0.000 0.292 116 M C -1.869 174.445 176.300 0.024 0.000 1.081 116 M CA -0.392 54.902 55.300 -0.010 0.000 0.919 116 M CB 2.133 34.782 32.600 0.083 0.000 1.634 116 M HN 0.835 nan 8.290 nan 0.000 0.451 117 Q N 2.466 122.285 119.800 0.031 0.000 2.321 117 Q HA 0.754 5.094 4.340 0.001 0.000 0.270 117 Q C -1.084 174.927 176.000 0.019 0.000 1.032 117 Q CA -0.587 55.220 55.803 0.008 0.000 0.784 117 Q CB 2.565 31.275 28.738 -0.047 0.000 1.264 117 Q HN 0.755 nan 8.270 nan 0.000 0.448 118 A N 2.543 125.378 122.820 0.024 0.000 2.288 118 A HA 0.639 4.959 4.320 0.001 0.000 0.320 118 A C -1.551 176.050 177.584 0.029 0.000 1.217 118 A CA -0.384 51.766 52.037 0.187 0.000 0.840 118 A CB 0.385 19.632 19.000 0.412 0.000 1.179 118 A HN 0.677 nan 8.150 nan 0.000 0.504 119 Y N 3.743 124.173 120.300 0.216 0.000 2.353 119 Y HA 0.585 5.136 4.550 0.000 0.000 0.340 119 Y C 0.123 176.169 175.900 0.243 0.000 0.972 119 Y CA 0.100 58.279 58.100 0.133 0.000 1.157 119 Y CB 0.890 39.371 38.460 0.035 0.000 1.157 119 Y HN 0.809 nan 8.280 nan 0.000 0.495 120 W N 1.307 122.685 121.300 0.130 0.000 3.079 120 W HA 0.588 5.249 4.660 0.000 0.000 0.329 120 W C -1.755 174.795 176.519 0.052 0.000 1.181 120 W CA -0.756 56.626 57.345 0.062 0.000 1.160 120 W CB 0.704 30.168 29.460 0.007 0.000 1.423 120 W HN 0.566 nan 8.180 nan 0.000 0.566 121 S N -0.510 115.353 115.700 0.272 0.000 2.757 121 S HA 0.328 4.799 4.470 0.001 0.000 0.285 121 S C 0.068 174.853 174.600 0.308 0.000 1.196 121 S CA -0.308 57.923 58.200 0.052 0.000 0.856 121 S CB 2.091 65.276 63.200 -0.025 0.000 1.212 121 S HN 0.439 nan 8.310 nan 0.000 0.516 122 E N 0.859 121.172 120.200 0.188 0.000 2.333 122 E HA -0.052 4.299 4.350 0.001 0.000 0.198 122 E C 1.796 178.484 176.600 0.146 0.000 1.007 122 E CA 1.240 57.754 56.400 0.190 0.000 0.845 122 E CB -0.670 29.110 29.700 0.133 0.000 0.766 122 E HN 0.647 nan 8.360 nan 0.000 0.507 123 V N -1.578 118.411 119.914 0.124 0.000 2.970 123 V HA -0.111 4.010 4.120 0.001 0.000 0.260 123 V C 0.841 176.993 176.094 0.096 0.000 1.100 123 V CA 1.563 63.919 62.300 0.094 0.000 1.122 123 V CB -0.477 31.390 31.823 0.073 0.000 0.721 123 V HN 0.126 nan 8.190 nan 0.000 0.483 124 N N -0.067 118.713 118.700 0.133 0.000 2.203 124 N HA 0.384 5.125 4.740 0.001 0.000 0.207 124 N C 0.054 175.602 175.510 0.063 0.000 1.130 124 N CA -0.133 52.977 53.050 0.100 0.000 0.861 124 N CB 0.614 39.183 38.487 0.136 0.000 1.005 124 N HN 0.437 nan 8.380 nan 0.000 0.507 125 L N 0.546 121.820 121.223 0.085 0.000 2.357 125 L HA 0.407 4.748 4.340 0.001 0.000 0.273 125 L C -0.530 176.374 176.870 0.058 0.000 1.080 125 L CA -0.206 54.666 54.840 0.055 0.000 0.803 125 L CB 1.138 43.253 42.059 0.093 0.000 1.174 125 L HN -0.063 nan 8.230 nan 0.000 0.443 126 S N 2.992 118.720 115.700 0.047 0.000 2.496 126 S HA 0.340 4.810 4.470 0.001 0.000 0.221 126 S C -0.578 174.060 174.600 0.064 0.000 1.260 126 S CA -0.378 57.852 58.200 0.049 0.000 1.181 126 S CB 1.390 64.608 63.200 0.030 0.000 1.136 126 S HN 0.351 nan 8.310 nan 0.000 0.467 127 V N 0.000 119.969 119.914 0.092 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.368 62.300 0.114 0.000 1.235 127 V CB 0.000 31.954 31.823 0.218 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556