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 3biu_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.337 61.300 0.061 0.000 1.566 16 I CB 0.000 38.024 38.000 0.039 0.000 1.214 17 V N 5.795 125.747 119.914 0.064 0.000 2.394 17 V HA 0.465 4.550 4.120 -0.057 0.000 0.282 17 V C 0.682 176.812 176.094 0.060 0.000 1.031 17 V CA -0.309 62.025 62.300 0.056 0.000 0.881 17 V CB 1.328 33.183 31.823 0.053 0.000 0.982 17 V HN 0.848 nan 8.190 nan 0.000 0.451 18 E N 2.006 122.235 120.200 0.049 0.000 2.416 18 E HA -0.169 4.146 4.350 -0.057 0.000 0.249 18 E C 0.445 177.078 176.600 0.055 0.000 1.124 18 E CA 0.913 57.342 56.400 0.047 0.000 0.732 18 E CB -1.077 28.654 29.700 0.051 0.000 1.286 18 E HN 0.987 nan 8.360 nan 0.000 0.394 19 G N -0.635 108.193 108.800 0.047 0.000 2.990 19 G HA2 0.733 4.659 3.960 -0.057 0.000 0.208 19 G HA3 0.733 4.659 3.960 -0.057 0.000 0.208 19 G C -0.327 174.589 174.900 0.027 0.000 1.334 19 G CA 0.208 45.334 45.100 0.043 0.000 1.024 19 G HN 0.130 nan 8.290 nan 0.000 0.574 20 S N -0.848 114.861 115.700 0.016 0.000 2.661 20 S HA 0.487 4.923 4.470 -0.057 0.000 0.285 20 S C -1.748 172.851 174.600 -0.001 0.000 1.138 20 S CA -0.776 57.431 58.200 0.011 0.000 0.855 20 S CB 1.834 65.043 63.200 0.015 0.000 1.136 20 S HN 0.446 nan 8.310 nan 0.000 0.484 21 D N 1.990 122.394 120.400 0.007 0.000 2.450 21 D HA 0.449 5.055 4.640 -0.057 0.000 0.247 21 D C 0.485 176.798 176.300 0.023 0.000 1.162 21 D CA 0.326 54.333 54.000 0.011 0.000 0.879 21 D CB 0.456 41.279 40.800 0.038 0.000 1.163 21 D HN 0.707 nan 8.370 nan 0.000 0.472 22 A N 3.211 126.041 122.820 0.017 0.000 2.409 22 A HA 0.159 4.445 4.320 -0.057 0.000 0.246 22 A C 0.575 178.208 177.584 0.081 0.000 1.099 22 A CA -0.158 51.890 52.037 0.017 0.000 0.789 22 A CB 0.293 19.273 19.000 -0.034 0.000 1.053 22 A HN 0.579 nan 8.150 nan 0.000 0.503 23 E N -0.252 119.943 120.200 -0.008 0.000 2.283 23 E HA 0.344 4.660 4.350 -0.057 0.000 0.267 23 E C -0.528 175.987 176.600 -0.142 0.000 1.045 23 E CA -0.861 55.506 56.400 -0.055 0.000 0.884 23 E CB 0.748 30.407 29.700 -0.067 0.000 1.106 23 E HN 0.437 nan 8.360 nan 0.000 0.408 24 I N 2.054 122.494 120.570 -0.217 0.000 2.742 24 I HA -0.016 4.120 4.170 -0.057 0.000 0.287 24 I C 1.459 177.495 176.117 -0.134 0.000 1.186 24 I CA 0.975 62.136 61.300 -0.232 0.000 1.417 24 I CB -0.844 37.064 38.000 -0.154 0.000 1.377 24 I HN 0.889 nan 8.210 nan 0.000 0.556 25 G N 5.567 114.303 108.800 -0.108 0.000 2.153 25 G HA2 -0.355 3.570 3.960 -0.057 0.000 0.252 25 G HA3 -0.355 3.570 3.960 -0.057 0.000 0.252 25 G C 0.965 175.682 174.900 -0.306 0.000 0.994 25 G CA 0.626 45.619 45.100 -0.179 0.000 0.698 25 G HN 0.647 nan 8.290 nan 0.000 0.521 26 M N -0.207 119.218 119.600 -0.292 0.000 2.319 26 M HA 0.253 4.698 4.480 -0.057 0.000 0.265 26 M C 1.338 177.265 176.300 -0.621 0.000 1.068 26 M CA 1.849 56.932 55.300 -0.362 0.000 1.118 26 M CB 0.318 32.775 32.600 -0.238 0.000 1.395 26 M HN 0.308 nan 8.290 nan 0.000 0.435 27 S N 0.731 116.031 115.700 -0.667 0.000 2.204 27 S HA 0.354 4.790 4.470 -0.057 0.000 0.147 27 S C -2.059 171.929 174.600 -1.021 0.000 1.711 27 S CA -1.279 56.298 58.200 -1.038 0.000 1.274 27 S CB 0.644 63.490 63.200 -0.589 0.000 1.257 27 S HN 0.233 nan 8.310 nan 0.000 0.404 28 P HA 0.066 nan 4.420 nan 0.000 0.237 28 P C 0.601 177.713 177.300 -0.313 0.000 1.178 28 P CA 0.263 63.031 63.100 -0.552 0.000 0.766 28 P CB -0.307 31.128 31.700 -0.442 0.000 0.876 29 W N -0.886 120.395 121.300 -0.031 0.000 3.197 29 W HA 0.385 5.016 4.660 -0.049 0.000 0.274 29 W C 0.664 177.208 176.519 0.041 0.000 1.297 29 W CA -0.579 56.766 57.345 -0.001 0.000 1.662 29 W CB -1.405 28.044 29.460 -0.017 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.123 121.952 119.800 0.049 0.000 2.289 30 Q HA 0.289 4.594 4.340 -0.057 0.000 0.273 30 Q C -0.796 175.345 176.000 0.236 0.000 1.029 30 Q CA 0.282 56.149 55.803 0.107 0.000 0.896 30 Q CB 0.836 29.516 28.738 -0.096 0.000 1.182 30 Q HN 0.095 nan 8.270 nan 0.000 0.385 31 V N 5.832 125.922 119.914 0.294 0.000 2.604 31 V HA 0.395 4.481 4.120 -0.057 0.000 0.305 31 V C -0.377 175.965 176.094 0.414 0.000 1.043 31 V CA -0.821 61.668 62.300 0.315 0.000 0.888 31 V CB 1.890 33.856 31.823 0.239 0.000 0.995 31 V HN 0.913 nan 8.190 nan 0.000 0.429 32 M N 5.194 124.992 119.600 0.330 0.000 2.080 32 M HA 0.509 4.954 4.480 -0.057 0.000 0.350 32 M C -1.071 175.335 176.300 0.177 0.000 1.173 32 M CA -0.603 54.832 55.300 0.226 0.000 1.052 32 M CB 0.920 33.409 32.600 -0.185 0.000 1.577 32 M HN 0.622 nan 8.290 nan 0.000 0.455 33 L N 5.989 127.329 121.223 0.195 0.000 2.369 33 L HA 0.323 4.629 4.340 -0.057 0.000 0.279 33 L C -1.334 175.649 176.870 0.188 0.000 1.108 33 L CA 0.041 54.977 54.840 0.160 0.000 0.852 33 L CB 0.315 42.445 42.059 0.118 0.000 1.169 33 L HN 0.664 nan 8.230 nan 0.000 0.452 34 F N 5.334 125.284 119.950 -0.001 0.000 2.495 34 F HA 0.524 5.029 4.527 -0.037 0.000 0.327 34 F C 0.202 175.992 175.800 -0.018 0.000 1.103 34 F CA -0.635 57.351 58.000 -0.024 0.000 0.949 34 F CB 1.130 40.103 39.000 -0.045 0.000 1.142 34 F HN 0.416 nan 8.300 nan 0.000 0.457 35 R N 2.341 122.419 120.500 -0.704 0.000 2.524 35 R HA 0.643 4.949 4.340 -0.057 0.000 0.236 35 R C -0.234 175.660 176.300 -0.677 0.000 1.240 35 R CA -0.051 55.735 56.100 -0.523 0.000 1.111 35 R CB 0.615 30.691 30.300 -0.373 0.000 1.436 35 R HN 0.873 nan 8.270 nan 0.000 0.573 36 S N 2.591 118.215 115.700 -0.127 0.000 2.466 36 S HA 0.179 4.615 4.470 -0.057 0.000 0.286 36 S C -1.673 172.866 174.600 -0.101 0.000 1.221 36 S CA -1.103 57.039 58.200 -0.097 0.000 1.091 36 S CB -0.362 62.803 63.200 -0.059 0.000 0.956 36 S HN 0.310 nan 8.310 nan 0.000 0.501 37 P HA 0.217 nan 4.420 nan 0.000 0.279 37 P C -0.871 176.310 177.300 -0.198 0.000 1.239 37 P CA -0.544 62.490 63.100 -0.110 0.000 0.789 37 P CB 0.636 32.289 31.700 -0.079 0.000 0.933 38 Q N 2.563 122.256 119.800 -0.178 0.000 2.256 38 Q HA 0.020 4.326 4.340 -0.057 0.000 0.281 38 Q C 0.362 176.172 176.000 -0.316 0.000 1.162 38 Q CA 0.990 56.611 55.803 -0.302 0.000 0.943 38 Q CB -0.090 28.715 28.738 0.112 0.000 1.195 38 Q HN 0.607 nan 8.270 nan 0.000 0.403 39 E N 0.975 120.769 120.200 -0.677 0.000 2.423 39 E HA 0.455 4.771 4.350 -0.057 0.000 0.280 39 E C -1.218 175.208 176.600 -0.290 0.000 1.030 39 E CA -1.068 55.161 56.400 -0.285 0.000 0.812 39 E CB 0.903 30.507 29.700 -0.160 0.000 1.313 39 E HN 0.306 nan 8.360 nan 0.000 0.456 40 L N 1.647 122.876 121.223 0.009 0.000 2.410 40 L HA 0.222 4.528 4.340 -0.057 0.000 0.273 40 L C -0.243 176.641 176.870 0.023 0.000 1.152 40 L CA -0.087 54.808 54.840 0.091 0.000 0.855 40 L CB 0.633 42.761 42.059 0.117 0.000 1.129 40 L HN 0.839 nan 8.230 nan 0.000 0.463 41 L N 4.031 125.276 121.223 0.037 0.000 2.316 41 L HA 0.299 4.605 4.340 -0.057 0.000 0.207 41 L C 0.123 177.036 176.870 0.072 0.000 1.070 41 L CA 0.604 55.458 54.840 0.024 0.000 0.820 41 L CB 0.445 42.504 42.059 0.001 0.000 0.992 41 L HN 0.840 nan 8.230 nan 0.000 0.466 42 c N -3.050 115.619 118.600 0.115 0.000 2.959 42 c HA 0.488 5.023 4.570 -0.057 0.000 0.327 42 c C 0.163 174.372 174.090 0.198 0.000 1.315 42 c CA -1.005 55.404 56.329 0.134 0.000 1.216 42 c CB 0.338 42.889 42.510 0.067 0.000 1.343 42 c HN 0.391 nan 8.230 nan 0.000 0.454 43 G N 0.118 109.041 108.800 0.205 0.000 2.552 43 G HA2 0.987 4.912 3.960 -0.057 0.000 0.318 43 G HA3 0.987 4.912 3.960 -0.057 0.000 0.318 43 G C -0.585 174.433 174.900 0.196 0.000 1.240 43 G CA 0.363 45.614 45.100 0.252 0.000 1.002 43 G HN 1.996 nan 8.290 nan 0.000 0.493 44 A N -1.103 121.846 122.820 0.215 0.000 2.490 44 A HA 0.778 5.064 4.320 -0.057 0.000 0.292 44 A C -0.457 177.262 177.584 0.224 0.000 1.047 44 A CA 0.187 52.344 52.037 0.200 0.000 0.632 44 A CB 0.733 19.845 19.000 0.187 0.000 1.323 44 A HN 2.148 nan 8.150 nan 0.000 0.448 45 S N -0.669 115.164 115.700 0.221 0.000 2.569 45 S HA 0.743 5.179 4.470 -0.057 0.000 0.280 45 S C -1.200 173.540 174.600 0.234 0.000 1.111 45 S CA -0.603 57.744 58.200 0.245 0.000 0.887 45 S CB 1.524 64.854 63.200 0.216 0.000 1.095 45 S HN 1.945 nan 8.310 nan 0.000 0.476 46 L N 2.754 124.131 121.223 0.256 0.000 2.264 46 L HA 0.594 4.900 4.340 -0.057 0.000 0.289 46 L C 0.300 177.283 176.870 0.189 0.000 1.044 46 L CA -0.441 54.535 54.840 0.228 0.000 0.807 46 L CB 0.642 42.833 42.059 0.220 0.000 1.192 46 L HN 0.874 nan 8.230 nan 0.000 0.425 47 I N 1.309 121.993 120.570 0.190 0.000 4.227 47 I HA 0.448 4.584 4.170 -0.057 0.000 0.334 47 I C 0.309 176.519 176.117 0.155 0.000 1.341 47 I CA 0.232 61.613 61.300 0.135 0.000 1.123 47 I CB 0.177 38.249 38.000 0.121 0.000 1.097 47 I HN 0.591 nan 8.210 nan 0.000 0.399 48 S N 0.561 116.404 115.700 0.238 0.000 2.703 48 S HA 0.212 4.648 4.470 -0.057 0.000 0.273 48 S C -0.342 174.470 174.600 0.353 0.000 1.178 48 S CA 0.013 58.388 58.200 0.291 0.000 0.838 48 S CB 0.955 64.341 63.200 0.310 0.000 1.178 48 S HN 0.257 nan 8.310 nan 0.000 0.494 49 D N -0.149 120.451 120.400 0.333 0.000 2.355 49 D HA 0.132 4.737 4.640 -0.057 0.000 0.218 49 D C 1.119 177.485 176.300 0.109 0.000 1.004 49 D CA 0.255 54.385 54.000 0.217 0.000 0.880 49 D CB -0.061 40.670 40.800 -0.115 0.000 0.911 49 D HN 0.370 nan 8.370 nan 0.000 0.528 50 R N -1.257 119.314 120.500 0.117 0.000 2.509 50 R HA 0.192 4.498 4.340 -0.057 0.000 0.297 50 R C -0.827 175.341 176.300 -0.220 0.000 0.951 50 R CA -0.142 55.910 56.100 -0.080 0.000 1.103 50 R CB 0.488 30.688 30.300 -0.167 0.000 1.283 50 R HN 0.117 nan 8.270 nan 0.000 0.534 51 W N 0.059 121.414 121.300 0.091 0.000 2.883 51 W HA 0.470 5.096 4.660 -0.057 0.000 0.335 51 W C -0.608 175.974 176.519 0.105 0.000 1.083 51 W CA -0.640 56.756 57.345 0.085 0.000 1.233 51 W CB 1.774 31.265 29.460 0.052 0.000 1.412 51 W HN -0.417 nan 8.180 nan 0.000 0.490 52 V N 4.603 124.725 119.914 0.347 0.000 2.540 52 V HA 0.467 4.553 4.120 -0.057 0.000 0.302 52 V C -0.850 175.412 176.094 0.279 0.000 1.035 52 V CA -1.020 61.441 62.300 0.268 0.000 0.873 52 V CB 1.526 33.469 31.823 0.200 0.000 0.992 52 V HN 0.393 nan 8.190 nan 0.000 0.428 53 L N 4.303 125.672 121.223 0.244 0.000 2.325 53 L HA 0.917 5.223 4.340 -0.057 0.000 0.278 53 L C 0.001 176.991 176.870 0.199 0.000 1.023 53 L CA 0.879 55.858 54.840 0.232 0.000 0.811 53 L CB 2.045 44.232 42.059 0.214 0.000 1.249 53 L HN 0.873 nan 8.230 nan 0.000 0.431 54 T N 2.383 117.045 114.554 0.181 0.000 2.648 54 T HA 0.766 5.082 4.350 -0.057 0.000 0.304 54 T C -1.529 173.215 174.700 0.074 0.000 1.312 54 T CA -0.017 62.157 62.100 0.123 0.000 1.023 54 T CB 0.865 69.790 68.868 0.095 0.000 1.612 54 T HN 0.867 nan 8.240 nan 0.000 0.487 55 A N 0.525 123.329 122.820 -0.027 0.000 2.310 55 A HA 0.751 5.037 4.320 -0.057 0.000 0.299 55 A C 1.489 178.941 177.584 -0.219 0.000 1.147 55 A CA 0.296 52.266 52.037 -0.112 0.000 0.818 55 A CB 0.396 19.268 19.000 -0.214 0.000 1.096 55 A HN 1.237 nan 8.150 nan 0.000 0.495 56 A N 1.216 123.861 122.820 -0.292 0.000 1.902 56 A HA -0.178 4.107 4.320 -0.057 0.000 0.217 56 A C 1.832 179.177 177.584 -0.399 0.000 1.181 56 A CA 1.861 53.597 52.037 -0.503 0.000 0.623 56 A CB -1.141 17.149 19.000 -1.182 0.000 0.818 56 A HN 1.133 nan 8.150 nan 0.000 0.443 57 H N -1.411 117.516 119.070 -0.238 0.000 2.518 57 H HA -0.133 4.389 4.556 -0.057 0.000 0.292 57 H C 1.794 177.130 175.328 0.014 0.000 1.068 57 H CA 1.461 57.523 56.048 0.024 0.000 1.275 57 H CB -0.823 29.023 29.762 0.140 0.000 1.375 57 H HN 0.427 nan 8.280 nan 0.000 0.563 58 c N 1.104 119.493 118.600 -0.352 0.000 2.432 58 c HA 0.159 4.695 4.570 -0.057 0.000 0.282 58 c C 1.545 175.600 174.090 -0.059 0.000 1.388 58 c CA -0.011 56.206 56.329 -0.187 0.000 1.777 58 c CB -0.825 41.574 42.510 -0.185 0.000 1.882 58 c HN 0.348 nan 8.230 nan 0.000 0.520 59 L N -0.427 120.760 121.223 -0.059 0.000 2.304 59 L HA 0.486 4.791 4.340 -0.057 0.000 0.268 59 L C 0.589 177.442 176.870 -0.029 0.000 1.010 59 L CA -0.160 54.660 54.840 -0.034 0.000 0.813 59 L CB 1.206 43.248 42.059 -0.028 0.000 1.315 59 L HN 0.055 nan 8.230 nan 0.000 0.445 60 T N -3.061 111.468 114.554 -0.042 0.000 2.922 60 T HA 0.254 4.570 4.350 -0.057 0.000 0.281 60 T C 0.791 175.465 174.700 -0.044 0.000 1.005 60 T CA -0.407 61.665 62.100 -0.047 0.000 0.982 60 T CB 1.372 70.211 68.868 -0.049 0.000 1.158 60 T HN 0.590 nan 8.240 nan 0.000 0.566 61 E N 0.759 120.927 120.200 -0.053 0.000 2.114 61 E HA -0.159 4.157 4.350 -0.057 0.000 0.199 61 E C 1.887 178.467 176.600 -0.034 0.000 1.008 61 E CA 1.970 58.341 56.400 -0.048 0.000 0.810 61 E CB -0.223 29.439 29.700 -0.064 0.000 0.739 61 E HN 0.600 nan 8.360 nan 0.000 0.456 62 N N 0.718 119.397 118.700 -0.036 0.000 2.515 62 N HA -0.079 4.627 4.740 -0.057 0.000 0.185 62 N C 0.289 175.782 175.510 -0.028 0.000 1.109 62 N CA 0.616 53.648 53.050 -0.029 0.000 0.903 62 N CB 0.154 38.623 38.487 -0.029 0.000 0.969 62 N HN 0.160 nan 8.380 nan 0.000 0.450 63 D N 0.990 121.370 120.400 -0.033 0.000 2.347 63 D HA 0.064 4.669 4.640 -0.057 0.000 0.215 63 D C 0.810 177.084 176.300 -0.043 0.000 0.976 63 D CA 0.495 54.470 54.000 -0.042 0.000 0.884 63 D CB 0.281 41.053 40.800 -0.046 0.000 0.915 63 D HN 0.377 nan 8.370 nan 0.000 0.526 64 L N -3.344 117.867 121.223 -0.021 0.000 2.600 64 L HA 0.549 4.854 4.340 -0.057 0.000 0.257 64 L C -1.458 175.436 176.870 0.041 0.000 1.048 64 L CA -1.163 53.677 54.840 -0.001 0.000 0.869 64 L CB 1.748 43.806 42.059 -0.003 0.000 1.482 64 L HN -0.358 nan 8.230 nan 0.000 0.408 65 L N 1.488 122.769 121.223 0.098 0.000 2.354 65 L HA 0.855 5.161 4.340 -0.057 0.000 0.264 65 L C -0.528 176.420 176.870 0.131 0.000 1.008 65 L CA -1.298 53.613 54.840 0.118 0.000 0.819 65 L CB 2.191 44.348 42.059 0.165 0.000 1.339 65 L HN 0.646 nan 8.230 nan 0.000 0.420 66 V N -0.211 119.761 119.914 0.097 0.000 2.435 66 V HA 0.631 4.717 4.120 -0.057 0.000 0.290 66 V C -0.497 175.646 176.094 0.082 0.000 1.030 66 V CA -0.634 61.729 62.300 0.105 0.000 0.881 66 V CB 1.536 33.421 31.823 0.104 0.000 0.983 66 V HN 0.770 nan 8.190 nan 0.000 0.445 67 R N 5.337 125.878 120.500 0.068 0.000 2.360 67 R HA 0.751 5.056 4.340 -0.057 0.000 0.318 67 R C -1.027 175.311 176.300 0.063 0.000 0.950 67 R CA -0.488 55.621 56.100 0.015 0.000 0.837 67 R CB 1.901 32.135 30.300 -0.111 0.000 1.165 67 R HN 0.801 nan 8.270 nan 0.000 0.458 68 I N 0.344 120.961 120.570 0.079 0.000 2.603 68 I HA 0.458 4.594 4.170 -0.057 0.000 0.300 68 I C 1.000 177.181 176.117 0.105 0.000 1.017 68 I CA -0.748 60.626 61.300 0.124 0.000 1.098 68 I CB 2.125 40.208 38.000 0.138 0.000 1.279 68 I HN 0.860 nan 8.210 nan 0.000 0.437 69 G N 3.043 111.923 108.800 0.134 0.000 2.136 69 G HA2 -0.211 3.715 3.960 -0.057 0.000 0.242 69 G HA3 -0.211 3.715 3.960 -0.057 0.000 0.242 69 G C 0.137 175.097 174.900 0.100 0.000 0.989 69 G CA -0.295 44.879 45.100 0.123 0.000 0.682 69 G HN 0.597 nan 8.290 nan 0.000 0.522 70 K N -1.163 119.342 120.400 0.175 0.000 2.126 70 K HA 0.556 4.841 4.320 -0.057 0.000 0.257 70 K C 0.753 177.601 176.600 0.413 0.000 1.007 70 K CA -0.086 56.319 56.287 0.197 0.000 0.928 70 K CB 1.193 33.728 32.500 0.058 0.000 1.013 70 K HN 0.350 nan 8.250 nan 0.000 0.473 71 H N -0.467 118.736 119.070 0.222 0.000 1.855 71 H HA 0.064 4.574 4.556 -0.077 0.000 0.178 71 H C 0.082 175.613 175.328 0.339 0.000 0.923 71 H CA 0.318 56.516 56.048 0.250 0.000 0.993 71 H CB 0.195 29.995 29.762 0.064 0.000 1.078 71 H HN 0.504 nan 8.280 nan 0.000 0.349 72 S N 0.833 116.575 115.700 0.070 0.000 2.564 72 S HA 0.117 4.552 4.470 -0.057 0.000 0.278 72 S C 1.437 175.974 174.600 -0.105 0.000 1.333 72 S CA -0.254 57.929 58.200 -0.029 0.000 1.048 72 S CB 1.217 64.400 63.200 -0.028 0.000 0.900 72 S HN 0.536 nan 8.310 nan 0.000 0.505 73 R N 1.606 122.034 120.500 -0.120 0.000 2.070 73 R HA -0.097 4.209 4.340 -0.057 0.000 0.232 73 R C 2.167 178.278 176.300 -0.315 0.000 1.138 73 R CA 2.438 58.318 56.100 -0.366 0.000 0.936 73 R CB -0.938 29.310 30.300 -0.087 0.000 0.839 73 R HN 0.927 nan 8.270 nan 0.000 0.429 74 T N -1.341 113.121 114.554 -0.153 0.000 2.983 74 T HA 0.015 4.331 4.350 -0.057 0.000 0.250 74 T C 1.109 175.749 174.700 -0.100 0.000 1.037 74 T CA -0.053 61.986 62.100 -0.103 0.000 1.142 74 T CB -0.283 68.563 68.868 -0.037 0.000 0.876 74 T HN 0.273 nan 8.240 nan 0.000 0.455 75 R N 0.430 120.880 120.500 -0.083 0.000 2.756 75 R HA 0.135 4.440 4.340 -0.057 0.000 0.264 75 R C 0.255 176.521 176.300 -0.057 0.000 1.026 75 R CA -0.514 55.554 56.100 -0.053 0.000 1.121 75 R CB 0.076 30.344 30.300 -0.053 0.000 0.999 75 R HN 0.403 nan 8.270 nan 0.000 0.449 76 Y N 2.512 122.734 120.300 -0.130 0.000 2.707 76 Y HA 0.422 4.947 4.550 -0.042 0.000 0.409 76 Y C -0.452 175.380 175.900 -0.113 0.000 1.343 76 Y CA -0.833 57.181 58.100 -0.145 0.000 1.663 76 Y CB 0.707 39.091 38.460 -0.126 0.000 1.678 76 Y HN 0.712 nan 8.280 nan 0.000 0.687 77 R N 1.155 121.256 120.500 -0.665 0.000 2.647 77 R HA 0.206 4.511 4.340 -0.057 0.000 0.260 77 R C -1.212 174.928 176.300 -0.267 0.000 1.154 77 R CA -0.198 55.615 56.100 -0.478 0.000 1.029 77 R CB 0.366 30.547 30.300 -0.200 0.000 1.262 77 R HN 0.848 nan 8.270 nan 0.000 0.437 78 N N 2.458 121.044 118.700 -0.190 0.000 2.878 78 N HA -0.201 4.505 4.740 -0.057 0.000 0.247 78 N C 0.006 175.434 175.510 -0.138 0.000 1.021 78 N CA 1.883 54.867 53.050 -0.110 0.000 0.873 78 N CB -1.041 37.400 38.487 -0.077 0.000 1.128 78 N HN 0.656 nan 8.380 nan 0.000 0.571 79 I N -0.337 120.103 120.570 -0.217 0.000 3.669 79 I HA 0.019 4.154 4.170 -0.057 0.000 0.255 79 I C 0.928 176.955 176.117 -0.150 0.000 1.144 79 I CA -0.149 60.998 61.300 -0.255 0.000 1.447 79 I CB 0.054 37.794 38.000 -0.433 0.000 1.622 79 I HN 0.108 nan 8.210 nan 0.000 0.435 80 E N 2.938 123.029 120.200 -0.182 0.000 2.392 80 E HA 0.217 4.533 4.350 -0.057 0.000 0.259 80 E C -0.741 175.841 176.600 -0.029 0.000 1.108 80 E CA -0.394 55.954 56.400 -0.087 0.000 0.916 80 E CB 0.786 30.414 29.700 -0.119 0.000 0.989 80 E HN -0.074 nan 8.360 nan 0.000 0.432 81 K N 1.792 122.208 120.400 0.027 0.000 2.270 81 K HA 0.465 4.751 4.320 -0.057 0.000 0.255 81 K C -0.673 175.960 176.600 0.055 0.000 0.936 81 K CA -0.713 55.605 56.287 0.052 0.000 0.809 81 K CB 1.552 34.093 32.500 0.068 0.000 1.131 81 K HN 0.546 nan 8.250 nan 0.000 0.427 82 I N 2.006 122.613 120.570 0.061 0.000 2.330 82 I HA 0.247 4.382 4.170 -0.057 0.000 0.289 82 I C -0.079 176.063 176.117 0.042 0.000 1.001 82 I CA -0.430 60.899 61.300 0.048 0.000 1.193 82 I CB 1.592 39.617 38.000 0.042 0.000 1.345 82 I HN 0.293 nan 8.210 nan 0.000 0.461 83 S N 6.623 122.350 115.700 0.044 0.000 2.578 83 S HA 0.639 5.075 4.470 -0.057 0.000 0.301 83 S C -0.288 174.329 174.600 0.028 0.000 1.091 83 S CA -0.759 57.460 58.200 0.032 0.000 1.032 83 S CB 2.176 65.396 63.200 0.034 0.000 1.064 83 S HN 0.477 nan 8.310 nan 0.000 0.508 84 M N 2.184 121.790 119.600 0.010 0.000 2.367 84 M HA 0.447 4.893 4.480 -0.057 0.000 0.339 84 M C -0.968 175.323 176.300 -0.015 0.000 1.177 84 M CA -0.515 54.786 55.300 0.001 0.000 1.068 84 M CB 0.808 33.404 32.600 -0.007 0.000 1.602 84 M HN 0.363 nan 8.290 nan 0.000 0.457 85 L N 1.770 122.983 121.223 -0.018 0.000 2.305 85 L HA 0.226 4.532 4.340 -0.057 0.000 0.281 85 L C 1.139 177.974 176.870 -0.059 0.000 1.085 85 L CA -0.051 54.767 54.840 -0.037 0.000 0.813 85 L CB 0.939 42.981 42.059 -0.028 0.000 1.157 85 L HN 0.862 nan 8.230 nan 0.000 0.436 86 E N 2.536 122.685 120.200 -0.084 0.000 2.102 86 E HA -0.033 4.283 4.350 -0.057 0.000 0.190 86 E C 0.062 176.592 176.600 -0.118 0.000 0.971 86 E CA 0.694 57.040 56.400 -0.090 0.000 0.821 86 E CB 0.681 30.322 29.700 -0.097 0.000 0.777 86 E HN 0.499 nan 8.360 nan 0.000 0.460 87 K N 0.165 120.478 120.400 -0.146 0.000 2.569 87 K HA 0.356 4.642 4.320 -0.057 0.000 0.259 87 K C -1.780 174.660 176.600 -0.266 0.000 0.932 87 K CA -0.297 55.830 56.287 -0.266 0.000 0.833 87 K CB 1.371 33.644 32.500 -0.377 0.000 1.340 87 K HN -0.027 nan 8.250 nan 0.000 0.429 88 I N 4.562 124.931 120.570 -0.335 0.000 2.359 88 I HA 0.368 4.504 4.170 -0.057 0.000 0.294 88 I C -0.929 174.988 176.117 -0.335 0.000 0.987 88 I CA -0.912 60.283 61.300 -0.174 0.000 1.225 88 I CB 0.997 38.949 38.000 -0.080 0.000 1.366 88 I HN 0.579 nan 8.210 nan 0.000 0.466 89 Y N 6.426 126.807 120.300 0.134 0.000 2.363 89 Y HA 0.507 5.022 4.550 -0.058 0.000 0.325 89 Y C -0.203 175.915 175.900 0.364 0.000 0.984 89 Y CA -0.548 57.675 58.100 0.205 0.000 1.248 89 Y CB 1.182 39.759 38.460 0.195 0.000 1.116 89 Y HN 0.340 nan 8.280 nan 0.000 0.470 90 I N 3.191 123.992 120.570 0.385 0.000 2.392 90 I HA 0.171 4.306 4.170 -0.057 0.000 0.295 90 I C 0.409 176.654 176.117 0.214 0.000 0.985 90 I CA -0.869 60.592 61.300 0.269 0.000 1.221 90 I CB 0.804 38.893 38.000 0.147 0.000 1.366 90 I HN 0.599 nan 8.210 nan 0.000 0.467 91 H N 8.682 127.607 119.070 -0.242 0.000 3.192 91 H HA -0.013 4.508 4.556 -0.058 0.000 0.295 91 H C -1.602 173.650 175.328 -0.127 0.000 0.943 91 H CA -0.730 54.946 56.048 -0.621 0.000 1.416 91 H CB 1.068 30.359 29.762 -0.785 0.000 1.434 91 H HN 0.375 nan 8.280 nan 0.000 0.565 92 P HA -0.131 nan 4.420 nan 0.000 0.219 92 P C 0.558 177.976 177.300 0.196 0.000 1.146 92 P CA 1.373 64.511 63.100 0.062 0.000 0.808 92 P CB 0.243 31.943 31.700 0.001 0.000 0.779 93 R N -1.841 118.921 120.500 0.436 0.000 2.507 93 R HA 0.119 4.424 4.340 -0.057 0.000 0.298 93 R C 0.302 176.670 176.300 0.113 0.000 0.999 93 R CA -0.704 55.531 56.100 0.224 0.000 1.082 93 R CB -0.445 29.962 30.300 0.178 0.000 1.246 93 R HN 0.147 nan 8.270 nan 0.000 0.553 94 Y N 2.424 122.769 120.300 0.075 0.000 2.805 94 Y HA -0.107 4.409 4.550 -0.056 0.000 0.331 94 Y C 0.042 175.943 175.900 0.000 0.000 1.241 94 Y CA -0.486 57.611 58.100 -0.006 0.000 1.546 94 Y CB 0.059 38.572 38.460 0.089 0.000 1.248 94 Y HN -0.080 nan 8.280 nan 0.000 0.559 95 N N 8.520 127.002 118.700 -0.364 0.000 3.105 95 N HA 0.053 4.759 4.740 -0.057 0.000 0.256 95 N C -0.410 174.708 175.510 -0.652 0.000 1.174 95 N CA -0.735 51.997 53.050 -0.529 0.000 1.030 95 N CB -0.321 37.976 38.487 -0.316 0.000 1.305 95 N HN 0.732 nan 8.380 nan 0.000 0.509 96 W N 3.518 124.275 121.300 -0.904 0.000 2.264 96 W HA 0.159 4.785 4.660 -0.057 0.000 0.445 96 W C 0.883 177.211 176.519 -0.317 0.000 0.720 96 W CA -0.557 56.432 57.345 -0.592 0.000 2.352 96 W CB -0.837 28.309 29.460 -0.523 0.000 0.851 96 W HN 0.551 nan 8.180 nan 0.000 0.582 97 E N 3.408 123.393 120.200 -0.358 0.000 2.241 97 E HA -0.384 3.932 4.350 -0.057 0.000 0.244 97 E C 1.087 177.506 176.600 -0.301 0.000 1.070 97 E CA 3.226 59.458 56.400 -0.279 0.000 0.998 97 E CB -0.409 29.141 29.700 -0.250 0.000 0.879 97 E HN 0.428 nan 8.360 nan 0.000 0.501 98 N N -0.601 117.911 118.700 -0.313 0.000 2.194 98 N HA 0.101 4.807 4.740 -0.057 0.000 0.231 98 N C 0.136 175.408 175.510 -0.397 0.000 1.247 98 N CA 0.399 53.205 53.050 -0.408 0.000 0.884 98 N CB 0.124 38.422 38.487 -0.315 0.000 1.146 98 N HN 0.422 nan 8.380 nan 0.000 0.516 99 L N -0.385 120.691 121.223 -0.244 0.000 3.843 99 L HA -0.239 4.067 4.340 -0.057 0.000 0.411 99 L C -0.491 176.420 176.870 0.068 0.000 1.205 99 L CA 0.587 55.415 54.840 -0.020 0.000 0.945 99 L CB -1.879 40.184 42.059 0.007 0.000 1.929 99 L HN 0.214 nan 8.230 nan 0.000 0.934 100 D N 1.632 122.015 120.400 -0.029 0.000 2.525 100 D HA 0.103 4.708 4.640 -0.057 0.000 0.235 100 D C 0.983 177.305 176.300 0.037 0.000 1.137 100 D CA 0.572 54.572 54.000 0.001 0.000 0.868 100 D CB 0.401 41.161 40.800 -0.068 0.000 1.180 100 D HN 0.223 nan 8.370 nan 0.000 0.465 101 R N 1.493 121.993 120.500 -0.000 0.000 3.423 101 R HA -0.202 4.104 4.340 -0.057 0.000 0.271 101 R C -0.791 175.523 176.300 0.023 0.000 1.093 101 R CA 0.446 56.469 56.100 -0.128 0.000 0.730 101 R CB -1.690 28.347 30.300 -0.438 0.000 1.190 101 R HN 0.462 nan 8.270 nan 0.000 0.437 102 D N 1.394 121.872 120.400 0.129 0.000 2.455 102 D HA 0.370 4.975 4.640 -0.057 0.000 0.234 102 D C -0.169 176.131 176.300 0.001 0.000 1.224 102 D CA 0.252 54.316 54.000 0.107 0.000 0.999 102 D CB 0.143 41.102 40.800 0.264 0.000 1.072 102 D HN 0.371 nan 8.370 nan 0.000 0.514 103 I N 1.400 121.900 120.570 -0.118 0.000 2.787 103 I HA 0.601 4.737 4.170 -0.057 0.000 0.294 103 I C -1.890 174.223 176.117 -0.006 0.000 1.365 103 I CA -0.520 60.774 61.300 -0.010 0.000 1.029 103 I CB 1.665 39.705 38.000 0.067 0.000 1.313 103 I HN 0.323 nan 8.210 nan 0.000 0.431 104 A N 7.110 130.029 122.820 0.165 0.000 2.572 104 A HA 0.846 5.132 4.320 -0.057 0.000 0.295 104 A C -2.024 175.817 177.584 0.428 0.000 1.072 104 A CA -0.531 51.693 52.037 0.313 0.000 0.691 104 A CB 1.776 20.858 19.000 0.137 0.000 1.291 104 A HN 0.609 nan 8.150 nan 0.000 0.404 105 L N 1.266 122.815 121.223 0.544 0.000 2.334 105 L HA 0.724 5.030 4.340 -0.057 0.000 0.273 105 L C -0.407 176.758 176.870 0.493 0.000 1.013 105 L CA -0.329 54.789 54.840 0.464 0.000 0.816 105 L CB 1.875 44.132 42.059 0.331 0.000 1.278 105 L HN 0.738 nan 8.230 nan 0.000 0.431 106 M N 2.955 122.819 119.600 0.440 0.000 2.204 106 M HA 0.393 4.838 4.480 -0.057 0.000 0.293 106 M C -0.872 175.491 176.300 0.106 0.000 0.994 106 M CA -0.520 54.943 55.300 0.271 0.000 0.925 106 M CB 2.336 35.031 32.600 0.159 0.000 1.577 106 M HN 0.367 nan 8.290 nan 0.000 0.439 107 K N 3.731 124.050 120.400 -0.135 0.000 2.258 107 K HA 0.534 4.820 4.320 -0.057 0.000 0.284 107 K C -0.927 175.486 176.600 -0.311 0.000 1.051 107 K CA -0.432 55.483 56.287 -0.620 0.000 0.923 107 K CB 0.925 32.943 32.500 -0.804 0.000 1.046 107 K HN 0.737 nan 8.250 nan 0.000 0.474 108 L N 4.822 125.865 121.223 -0.300 0.000 2.426 108 L HA 0.077 4.383 4.340 -0.057 0.000 0.271 108 L C 1.590 178.370 176.870 -0.150 0.000 1.169 108 L CA 0.020 54.766 54.840 -0.157 0.000 0.836 108 L CB 0.823 42.820 42.059 -0.103 0.000 1.112 108 L HN 0.795 nan 8.230 nan 0.000 0.465 109 K N 1.613 121.959 120.400 -0.090 0.000 2.057 109 K HA -0.051 4.234 4.320 -0.057 0.000 0.206 109 K C 0.123 176.686 176.600 -0.061 0.000 1.050 109 K CA 1.338 57.582 56.287 -0.070 0.000 0.935 109 K CB 0.262 32.735 32.500 -0.046 0.000 0.715 109 K HN 0.536 nan 8.250 nan 0.000 0.439 110 K N 0.175 120.543 120.400 -0.052 0.000 2.444 110 K HA 0.351 4.636 4.320 -0.057 0.000 0.252 110 K C -2.789 173.783 176.600 -0.047 0.000 0.993 110 K CA -2.150 54.111 56.287 -0.045 0.000 0.847 110 K CB 1.555 34.037 32.500 -0.029 0.000 1.340 110 K HN -0.175 nan 8.250 nan 0.000 0.446 111 P HA 0.052 nan 4.420 nan 0.000 0.275 111 P C -0.514 176.758 177.300 -0.046 0.000 1.227 111 P CA -0.433 62.633 63.100 -0.056 0.000 0.781 111 P CB 0.915 32.566 31.700 -0.082 0.000 0.906 112 V N 2.478 122.381 119.914 -0.019 0.000 2.567 112 V HA 0.568 4.654 4.120 -0.057 0.000 0.289 112 V C -0.044 176.026 176.094 -0.040 0.000 1.049 112 V CA -0.643 61.669 62.300 0.020 0.000 0.969 112 V CB 0.904 32.790 31.823 0.106 0.000 0.995 112 V HN 0.757 nan 8.190 nan 0.000 0.471 113 A N 6.224 129.042 122.820 -0.004 0.000 2.331 113 A HA 0.690 4.976 4.320 -0.057 0.000 0.283 113 A C -0.371 177.295 177.584 0.137 0.000 1.142 113 A CA -0.448 51.556 52.037 -0.055 0.000 0.812 113 A CB 0.106 19.097 19.000 -0.016 0.000 1.074 113 A HN 0.694 nan 8.150 nan 0.000 0.497 114 F N 1.380 121.359 119.950 0.047 0.000 2.440 114 F HA 0.507 4.998 4.527 -0.060 0.000 0.323 114 F C 1.376 177.221 175.800 0.076 0.000 1.192 114 F CA 0.144 58.186 58.000 0.069 0.000 1.252 114 F CB 0.602 39.645 39.000 0.073 0.000 1.214 114 F HN 0.823 nan 8.300 nan 0.000 0.578 115 S N -0.882 114.993 115.700 0.293 0.000 2.683 115 S HA 0.258 4.694 4.470 -0.057 0.000 0.269 115 S C 0.048 174.647 174.600 -0.002 0.000 1.165 115 S CA -0.719 57.566 58.200 0.141 0.000 0.840 115 S CB 0.918 64.219 63.200 0.167 0.000 1.169 115 S HN 0.316 nan 8.310 nan 0.000 0.490 116 D N 0.055 120.327 120.400 -0.213 0.000 2.182 116 D HA 0.003 4.609 4.640 -0.057 0.000 0.201 116 D C 0.868 176.784 176.300 -0.642 0.000 0.986 116 D CA 1.818 55.485 54.000 -0.554 0.000 0.847 116 D CB -0.300 39.920 40.800 -0.967 0.000 0.942 116 D HN 0.610 nan 8.370 nan 0.000 0.467 117 Y N -0.987 119.291 120.300 -0.037 0.000 2.444 117 Y HA 0.385 4.919 4.550 -0.026 0.000 0.249 117 Y C 0.532 176.405 175.900 -0.045 0.000 1.134 117 Y CA -0.209 57.852 58.100 -0.065 0.000 1.261 117 Y CB 0.837 39.269 38.460 -0.046 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.328 120.966 120.570 0.112 0.000 2.497 118 I HA 0.343 4.479 4.170 -0.057 0.000 0.284 118 I C -1.295 174.869 176.117 0.078 0.000 1.060 118 I CA -0.487 60.886 61.300 0.122 0.000 1.071 118 I CB 1.592 39.713 38.000 0.202 0.000 1.216 118 I HN 0.040 nan 8.210 nan 0.000 0.442 119 H N 6.962 125.942 119.070 -0.149 0.000 3.085 119 H HA 0.454 4.974 4.556 -0.059 0.000 0.356 119 H C -2.946 172.321 175.328 -0.101 0.000 1.178 119 H CA -1.050 54.799 56.048 -0.331 0.000 1.214 119 H CB 3.244 32.875 29.762 -0.218 0.000 1.881 119 H HN 0.192 nan 8.280 nan 0.000 0.538 120 P HA 0.177 nan 4.420 nan 0.000 0.286 120 P C -0.759 176.604 177.300 0.104 0.000 1.261 120 P CA -0.444 62.616 63.100 -0.066 0.000 0.821 120 P CB 1.983 33.561 31.700 -0.204 0.000 1.013 121 V N 2.795 122.698 119.914 -0.018 0.000 2.997 121 V HA 0.274 4.360 4.120 -0.057 0.000 0.311 121 V C -0.030 175.889 176.094 -0.291 0.000 1.066 121 V CA -0.393 61.618 62.300 -0.481 0.000 1.039 121 V CB 1.141 32.289 31.823 -1.126 0.000 1.081 121 V HN 0.694 nan 8.190 nan 0.000 0.467 122 C N 4.789 123.864 119.300 -0.376 0.000 2.520 122 C HA 0.497 4.923 4.460 -0.057 0.000 0.376 122 C C 0.151 175.121 174.990 -0.033 0.000 1.268 122 C CA -0.845 58.020 59.018 -0.254 0.000 2.414 122 C CB -0.023 27.341 27.740 -0.626 0.000 2.521 122 C HN 0.719 nan 8.230 nan 0.000 0.618 123 L N 3.671 124.968 121.223 0.123 0.000 2.317 123 L HA 0.432 4.738 4.340 -0.057 0.000 0.281 123 L C -1.914 175.162 176.870 0.343 0.000 1.024 123 L CA -1.392 53.579 54.840 0.218 0.000 0.810 123 L CB 1.298 43.446 42.059 0.150 0.000 1.240 123 L HN 0.460 nan 8.230 nan 0.000 0.427 124 P HA 0.131 nan 4.420 nan 0.000 0.274 124 P C -1.480 175.897 177.300 0.128 0.000 1.237 124 P CA -0.375 62.763 63.100 0.063 0.000 0.793 124 P CB 0.878 32.552 31.700 -0.044 0.000 0.977 125 D N -0.522 119.848 120.400 -0.050 0.000 2.569 125 D HA 0.243 4.849 4.640 -0.057 0.000 0.266 125 D C 1.327 177.346 176.300 -0.469 0.000 1.164 125 D CA -0.883 53.105 54.000 -0.020 0.000 1.071 125 D CB 0.563 41.363 40.800 0.000 0.000 1.183 125 D HN 0.232 nan 8.370 nan 0.000 0.613 126 R N -0.684 119.533 120.500 -0.472 0.000 2.117 126 R HA -0.203 4.103 4.340 -0.057 0.000 0.243 126 R C 1.129 177.094 176.300 -0.558 0.000 1.143 126 R CA 1.730 57.339 56.100 -0.818 0.000 0.968 126 R CB -0.007 30.169 30.300 -0.205 0.000 0.863 126 R HN 0.463 nan 8.270 nan 0.000 0.444 127 E N -0.432 119.563 120.200 -0.342 0.000 2.122 127 E HA 0.014 4.329 4.350 -0.057 0.000 0.190 127 E C 0.100 176.524 176.600 -0.294 0.000 0.977 127 E CA 0.870 57.118 56.400 -0.254 0.000 0.820 127 E CB 0.132 29.732 29.700 -0.166 0.000 0.770 127 E HN 0.157 nan 8.360 nan 0.000 0.462 128 T N 1.944 116.279 114.554 -0.364 0.000 2.758 128 T HA 0.092 4.408 4.350 -0.057 0.000 0.281 128 T C 0.872 175.343 174.700 -0.380 0.000 0.963 128 T CA 0.543 62.377 62.100 -0.443 0.000 1.201 128 T CB -0.049 68.407 68.868 -0.688 0.000 0.906 128 T HN 0.209 nan 8.240 nan 0.000 0.528 129 L N 1.001 122.128 121.223 -0.159 0.000 2.462 129 L HA -0.139 4.167 4.340 -0.057 0.000 0.463 129 L C 0.842 177.590 176.870 -0.204 0.000 0.716 129 L CA 0.345 55.141 54.840 -0.073 0.000 2.997 129 L CB -0.908 41.115 42.059 -0.059 0.000 0.811 129 L HN 0.509 nan 8.230 nan 0.000 0.710 130 L N 3.175 124.225 121.223 -0.288 0.000 2.416 130 L HA 0.141 4.447 4.340 -0.057 0.000 0.243 130 L C 0.197 176.837 176.870 -0.384 0.000 1.373 130 L CA 1.115 55.735 54.840 -0.367 0.000 1.227 130 L CB -0.288 41.559 42.059 -0.354 0.000 1.428 130 L HN 0.286 nan 8.230 nan 0.000 0.425 131 Q N 1.211 120.712 119.800 -0.498 0.000 2.340 131 Q HA 0.460 4.766 4.340 -0.057 0.000 0.268 131 Q C -0.042 175.737 176.000 -0.369 0.000 1.031 131 Q CA -0.714 54.752 55.803 -0.562 0.000 0.804 131 Q CB 2.566 30.658 28.738 -1.076 0.000 1.286 131 Q HN 0.487 nan 8.270 nan 0.000 0.448 132 A N 1.196 123.878 122.820 -0.230 0.000 2.566 132 A HA 0.359 4.645 4.320 -0.057 0.000 0.245 132 A C 1.246 178.810 177.584 -0.034 0.000 1.056 132 A CA 1.322 53.285 52.037 -0.123 0.000 0.757 132 A CB -0.662 18.277 19.000 -0.102 0.000 0.979 132 A HN 1.085 nan 8.150 nan 0.000 0.508 133 G N 1.206 110.021 108.800 0.024 0.000 2.279 133 G HA2 -0.219 3.707 3.960 -0.057 0.000 0.223 133 G HA3 -0.219 3.707 3.960 -0.057 0.000 0.223 133 G C 0.099 175.118 174.900 0.199 0.000 1.015 133 G CA 0.184 45.344 45.100 0.101 0.000 0.621 133 G HN 0.773 nan 8.290 nan 0.000 0.506 134 Y N 2.164 122.429 120.300 -0.058 0.000 2.526 134 Y HA 0.516 5.031 4.550 -0.058 0.000 0.330 134 Y C 1.165 177.044 175.900 -0.035 0.000 1.156 134 Y CA -0.360 57.707 58.100 -0.055 0.000 1.419 134 Y CB 0.562 38.975 38.460 -0.078 0.000 1.250 134 Y HN 0.142 nan 8.280 nan 0.000 0.540 135 K N 1.775 122.212 120.400 0.061 0.000 2.143 135 K HA 0.610 4.896 4.320 -0.057 0.000 0.272 135 K C 0.411 176.996 176.600 -0.024 0.000 1.001 135 K CA -0.452 55.851 56.287 0.026 0.000 0.915 135 K CB 1.233 33.729 32.500 -0.007 0.000 1.047 135 K HN 0.862 nan 8.250 nan 0.000 0.458 136 G N 1.102 109.825 108.800 -0.128 0.000 2.667 136 G HA2 0.519 4.444 3.960 -0.057 0.000 0.310 136 G HA3 0.519 4.444 3.960 -0.057 0.000 0.310 136 G C -1.300 173.254 174.900 -0.576 0.000 1.259 136 G CA -0.604 44.102 45.100 -0.657 0.000 1.019 136 G HN 0.514 nan 8.290 nan 0.000 0.496 137 R N -0.659 119.469 120.500 -0.620 0.000 2.561 137 R HA 0.599 4.905 4.340 -0.057 0.000 0.297 137 R C -1.623 174.534 176.300 -0.239 0.000 0.969 137 R CA -0.422 55.525 56.100 -0.256 0.000 0.879 137 R CB 2.056 32.340 30.300 -0.026 0.000 1.178 137 R HN 0.324 nan 8.270 nan 0.000 0.445 138 V N 3.286 123.160 119.914 -0.067 0.000 2.540 138 V HA 0.511 4.596 4.120 -0.057 0.000 0.302 138 V C -0.237 175.877 176.094 0.034 0.000 1.035 138 V CA -0.693 61.644 62.300 0.061 0.000 0.873 138 V CB 1.882 33.842 31.823 0.228 0.000 0.992 138 V HN 0.984 nan 8.190 nan 0.000 0.428 139 T N 0.606 115.172 114.554 0.020 0.000 2.907 139 T HA 0.968 5.284 4.350 -0.057 0.000 0.292 139 T C -0.119 174.509 174.700 -0.121 0.000 1.043 139 T CA -0.466 61.583 62.100 -0.085 0.000 1.003 139 T CB 2.178 70.957 68.868 -0.150 0.000 1.084 139 T HN 1.398 nan 8.240 nan 0.000 0.483 140 G N -0.298 108.353 108.800 -0.249 0.000 2.387 140 G HA2 0.403 4.328 3.960 -0.057 0.000 0.294 140 G HA3 0.403 4.328 3.960 -0.057 0.000 0.294 140 G C -1.118 173.627 174.900 -0.259 0.000 1.509 140 G CA -0.859 44.105 45.100 -0.225 0.000 0.806 140 G HN 0.664 nan 8.290 nan 0.000 0.546 141 W N 1.222 122.551 121.300 0.049 0.000 3.223 141 W HA 0.360 4.987 4.660 -0.054 0.000 0.389 141 W C 1.093 177.639 176.519 0.044 0.000 1.118 141 W CA -0.038 57.327 57.345 0.033 0.000 1.902 141 W CB 0.674 30.153 29.460 0.032 0.000 1.094 141 W HN 0.789 nan 8.180 nan 0.000 0.666 142 G N 1.224 110.149 108.800 0.207 0.000 2.553 142 G HA2 0.016 3.942 3.960 -0.057 0.000 0.278 142 G HA3 0.016 3.942 3.960 -0.057 0.000 0.278 142 G C 0.089 175.062 174.900 0.121 0.000 1.349 142 G CA -0.560 44.637 45.100 0.161 0.000 1.037 142 G HN -0.114 nan 8.290 nan 0.000 0.508 143 N N -0.453 118.307 118.700 0.100 0.000 2.293 143 N HA -0.044 4.662 4.740 -0.057 0.000 0.253 143 N C 1.434 176.985 175.510 0.069 0.000 1.248 143 N CA 0.050 53.147 53.050 0.078 0.000 0.845 143 N CB 0.807 39.335 38.487 0.068 0.000 1.073 143 N HN 0.335 nan 8.380 nan 0.000 0.464 144 L N 1.011 122.269 121.223 0.059 0.000 2.395 144 L HA -0.012 4.293 4.340 -0.057 0.000 0.218 144 L C 0.526 177.422 176.870 0.044 0.000 1.130 144 L CA 0.936 55.806 54.840 0.050 0.000 0.826 144 L CB -0.233 41.852 42.059 0.044 0.000 0.941 144 L HN 0.608 nan 8.230 nan 0.000 0.451 145 K N -1.958 118.469 120.400 0.044 0.000 2.579 145 K HA 0.179 4.464 4.320 -0.057 0.000 0.284 145 K C 0.129 176.752 176.600 0.039 0.000 0.990 145 K CA -0.720 55.590 56.287 0.038 0.000 0.880 145 K CB 1.500 34.019 32.500 0.032 0.000 1.488 145 K HN -0.252 nan 8.250 nan 0.000 0.425 146 E N 0.491 120.712 120.200 0.035 0.000 2.110 146 E HA -0.108 4.208 4.350 -0.057 0.000 0.193 146 E C -0.240 176.379 176.600 0.032 0.000 0.988 146 E CA 1.902 58.322 56.400 0.035 0.000 0.804 146 E CB 0.287 30.005 29.700 0.030 0.000 0.745 146 E HN 0.676 nan 8.360 nan 0.000 0.458 151 Q N 1.804 121.634 119.800 0.049 0.000 2.245 151 Q HA 0.627 4.933 4.340 -0.057 0.000 0.256 151 Q C -2.359 173.680 176.000 0.064 0.000 0.942 151 Q CA -1.793 54.049 55.803 0.065 0.000 0.896 151 Q CB 2.448 31.225 28.738 0.065 0.000 1.272 151 Q HN 0.401 nan 8.270 nan 0.000 0.442 152 P HA 0.082 nan 4.420 nan 0.000 0.281 152 P C -0.361 176.985 177.300 0.076 0.000 1.249 152 P CA -0.226 62.918 63.100 0.074 0.000 0.810 152 P CB 1.864 33.616 31.700 0.085 0.000 1.008 153 S N 1.168 116.895 115.700 0.044 0.000 2.425 153 S HA 0.049 4.485 4.470 -0.057 0.000 0.225 153 S C 0.824 175.436 174.600 0.019 0.000 1.024 153 S CA 0.736 58.953 58.200 0.028 0.000 0.951 153 S CB -0.479 62.729 63.200 0.013 0.000 0.796 153 S HN 0.459 nan 8.310 nan 0.000 0.498 154 V N -0.669 119.241 119.914 -0.006 0.000 3.102 154 V HA 0.683 4.769 4.120 -0.057 0.000 0.312 154 V C -0.322 175.721 176.094 -0.084 0.000 1.135 154 V CA -1.491 60.729 62.300 -0.134 0.000 1.022 154 V CB 1.211 32.792 31.823 -0.403 0.000 1.056 154 V HN 0.244 nan 8.190 nan 0.000 0.436 155 L N 2.901 124.011 121.223 -0.188 0.000 2.615 155 L HA 0.225 4.530 4.340 -0.057 0.000 0.284 155 L C 0.240 176.940 176.870 -0.284 0.000 1.237 155 L CA 1.274 55.818 54.840 -0.493 0.000 0.905 155 L CB 0.011 41.704 42.059 -0.609 0.000 1.149 155 L HN 0.841 nan 8.230 nan 0.000 0.499 156 Q N 4.047 123.683 119.800 -0.273 0.000 2.266 156 Q HA 0.609 4.915 4.340 -0.057 0.000 0.261 156 Q C -1.068 174.856 176.000 -0.128 0.000 0.985 156 Q CA -0.546 55.176 55.803 -0.134 0.000 0.873 156 Q CB 2.360 31.058 28.738 -0.067 0.000 1.306 156 Q HN 0.567 nan 8.270 nan 0.000 0.447 157 V N 1.365 121.239 119.914 -0.066 0.000 2.971 157 V HA 0.740 4.825 4.120 -0.057 0.000 0.309 157 V C -1.569 174.527 176.094 0.002 0.000 1.130 157 V CA -0.686 61.586 62.300 -0.048 0.000 0.964 157 V CB 2.436 34.220 31.823 -0.065 0.000 1.029 157 V HN 0.538 nan 8.190 nan 0.000 0.427 158 V N 5.682 125.610 119.914 0.023 0.000 2.932 158 V HA 0.653 4.739 4.120 -0.057 0.000 0.307 158 V C -1.264 174.864 176.094 0.057 0.000 1.147 158 V CA -0.693 61.645 62.300 0.063 0.000 0.951 158 V CB 2.668 34.549 31.823 0.097 0.000 1.031 158 V HN 0.984 nan 8.190 nan 0.000 0.426 159 N N 6.110 124.858 118.700 0.080 0.000 2.426 159 N HA 0.693 5.399 4.740 -0.057 0.000 0.275 159 N C -1.135 174.416 175.510 0.068 0.000 1.019 159 N CA -0.114 52.969 53.050 0.055 0.000 0.941 159 N CB 1.597 40.129 38.487 0.075 0.000 1.123 159 N HN 0.592 nan 8.380 nan 0.000 0.486 160 L N 2.784 124.004 121.223 -0.004 0.000 2.408 160 L HA 0.559 4.864 4.340 -0.057 0.000 0.268 160 L C -2.400 174.426 176.870 -0.075 0.000 0.986 160 L CA -1.971 52.809 54.840 -0.100 0.000 0.820 160 L CB 3.048 45.137 42.059 0.049 0.000 1.303 160 L HN 0.255 nan 8.230 nan 0.000 0.411 161 P HA 0.249 nan 4.420 nan 0.000 0.279 161 P C -0.474 176.804 177.300 -0.037 0.000 1.239 161 P CA -0.194 62.832 63.100 -0.124 0.000 0.789 161 P CB 1.127 32.697 31.700 -0.217 0.000 0.933 162 I N 2.231 122.812 120.570 0.018 0.000 2.634 162 I HA 0.111 4.247 4.170 -0.057 0.000 0.284 162 I C 0.658 176.714 176.117 -0.102 0.000 1.124 162 I CA -0.262 61.010 61.300 -0.047 0.000 1.417 162 I CB 0.653 38.572 38.000 -0.134 0.000 1.396 162 I HN 0.059 nan 8.210 nan 0.000 0.571 163 V N 5.061 124.883 119.914 -0.154 0.000 2.581 163 V HA 0.183 4.269 4.120 -0.057 0.000 0.303 163 V C -0.207 175.771 176.094 -0.194 0.000 1.041 163 V CA -0.855 61.304 62.300 -0.235 0.000 0.907 163 V CB 1.866 33.396 31.823 -0.488 0.000 0.994 163 V HN 0.671 nan 8.190 nan 0.000 0.442 164 E N 2.962 123.064 120.200 -0.162 0.000 2.502 164 E HA 0.044 4.360 4.350 -0.057 0.000 0.261 164 E C 1.097 177.635 176.600 -0.103 0.000 0.974 164 E CA 0.213 56.545 56.400 -0.112 0.000 0.936 164 E CB 0.316 29.965 29.700 -0.083 0.000 0.926 164 E HN 0.388 nan 8.360 nan 0.000 0.459 165 R N 3.627 124.097 120.500 -0.051 0.000 2.094 165 R HA -0.172 4.133 4.340 -0.057 0.000 0.239 165 R C -0.756 175.549 176.300 0.008 0.000 1.137 165 R CA 1.871 57.969 56.100 -0.004 0.000 0.943 165 R CB -1.316 28.998 30.300 0.024 0.000 0.850 165 R HN 0.499 nan 8.270 nan 0.000 0.433 166 P HA -0.095 nan 4.420 nan 0.000 0.216 166 P C 1.445 178.752 177.300 0.012 0.000 1.153 166 P CA 1.013 64.123 63.100 0.016 0.000 0.848 166 P CB 0.004 31.709 31.700 0.008 0.000 0.787 167 V N -0.588 119.306 119.914 -0.035 0.000 2.407 167 V HA -0.268 3.817 4.120 -0.057 0.000 0.248 167 V C 2.525 178.589 176.094 -0.050 0.000 1.055 167 V CA 1.851 64.121 62.300 -0.050 0.000 1.049 167 V CB -1.476 30.269 31.823 -0.130 0.000 0.662 167 V HN 0.204 nan 8.190 nan 0.000 0.455 168 c N 0.179 118.721 118.600 -0.098 0.000 2.413 168 c HA -0.159 4.377 4.570 -0.057 0.000 0.276 168 c C 2.749 176.986 174.090 0.245 0.000 1.236 168 c CA 0.923 57.253 56.329 0.002 0.000 1.735 168 c CB -1.036 41.444 42.510 -0.051 0.000 2.031 168 c HN 0.550 nan 8.230 nan 0.000 0.474 169 K N 0.823 121.330 120.400 0.178 0.000 2.026 169 K HA -0.143 4.142 4.320 -0.057 0.000 0.208 169 K C 1.189 177.878 176.600 0.149 0.000 1.048 169 K CA 1.425 57.815 56.287 0.171 0.000 0.929 169 K CB -0.568 31.999 32.500 0.112 0.000 0.713 169 K HN 0.455 nan 8.250 nan 0.000 0.439 170 D N 0.800 121.272 120.400 0.121 0.000 2.378 170 D HA -0.062 4.543 4.640 -0.057 0.000 0.227 170 D C 1.619 178.006 176.300 0.145 0.000 1.012 170 D CA 0.741 54.807 54.000 0.110 0.000 0.905 170 D CB 0.072 40.922 40.800 0.084 0.000 0.895 170 D HN 0.244 nan 8.370 nan 0.000 0.532 171 S N -1.770 114.054 115.700 0.207 0.000 2.517 171 S HA 0.073 4.508 4.470 -0.057 0.000 0.214 171 S C 0.871 175.600 174.600 0.214 0.000 0.991 171 S CA -0.160 58.189 58.200 0.249 0.000 0.906 171 S CB 0.672 64.121 63.200 0.414 0.000 0.789 171 S HN 0.054 nan 8.310 nan 0.000 0.513 172 T N 0.128 114.799 114.554 0.196 0.000 2.894 172 T HA 0.468 4.784 4.350 -0.057 0.000 0.309 172 T C 0.156 174.918 174.700 0.104 0.000 1.208 172 T CA -0.784 61.414 62.100 0.163 0.000 1.016 172 T CB 1.614 70.606 68.868 0.207 0.000 1.192 172 T HN 0.142 nan 8.240 nan 0.000 0.491 173 R N 1.656 122.198 120.500 0.070 0.000 2.193 173 R HA 0.179 4.485 4.340 -0.057 0.000 0.213 173 R C 0.878 177.176 176.300 -0.003 0.000 1.055 173 R CA 0.301 56.418 56.100 0.028 0.000 0.995 173 R CB -0.004 30.303 30.300 0.011 0.000 0.893 173 R HN 0.476 nan 8.270 nan 0.000 0.459 174 I N 1.884 122.446 120.570 -0.013 0.000 2.754 174 I HA -0.041 4.095 4.170 -0.057 0.000 0.285 174 I C 0.885 176.969 176.117 -0.055 0.000 1.166 174 I CA 0.111 61.353 61.300 -0.097 0.000 1.417 174 I CB 0.301 38.166 38.000 -0.225 0.000 1.382 174 I HN 0.048 nan 8.210 nan 0.000 0.588 175 R N 5.784 126.230 120.500 -0.091 0.000 2.248 175 R HA 0.246 4.551 4.340 -0.057 0.000 0.337 175 R C -0.648 175.641 176.300 -0.018 0.000 1.085 175 R CA -0.653 55.419 56.100 -0.046 0.000 0.934 175 R CB 0.264 30.525 30.300 -0.065 0.000 1.034 175 R HN 0.337 nan 8.270 nan 0.000 0.465 176 I N 4.379 124.978 120.570 0.048 0.000 2.474 176 I HA 0.082 4.218 4.170 -0.057 0.000 0.287 176 I C 1.132 177.310 176.117 0.102 0.000 1.048 176 I CA 0.100 61.471 61.300 0.119 0.000 1.383 176 I CB 1.022 39.141 38.000 0.199 0.000 1.412 176 I HN 0.681 nan 8.210 nan 0.000 0.531 177 T N 0.738 115.363 114.554 0.119 0.000 2.919 177 T HA 0.360 4.676 4.350 -0.057 0.000 0.282 177 T C 0.698 175.464 174.700 0.109 0.000 1.020 177 T CA -0.680 61.469 62.100 0.082 0.000 0.994 177 T CB 1.582 70.477 68.868 0.045 0.000 1.180 177 T HN 0.446 nan 8.240 nan 0.000 0.566 178 D N 0.532 120.970 120.400 0.063 0.000 2.264 178 D HA -0.056 4.549 4.640 -0.057 0.000 0.208 178 D C 1.027 177.359 176.300 0.053 0.000 0.966 178 D CA 0.813 54.842 54.000 0.048 0.000 0.864 178 D CB -0.148 40.646 40.800 -0.010 0.000 0.933 178 D HN 0.470 nan 8.370 nan 0.000 0.499 179 N N 0.184 118.926 118.700 0.071 0.000 2.362 179 N HA 0.076 4.782 4.740 -0.057 0.000 0.204 179 N C 0.198 175.852 175.510 0.240 0.000 1.166 179 N CA 0.221 53.336 53.050 0.108 0.000 0.831 179 N CB 0.402 38.909 38.487 0.033 0.000 1.008 179 N HN 0.318 nan 8.380 nan 0.000 0.472 180 M N -0.041 119.730 119.600 0.284 0.000 2.619 180 M HA 0.530 4.976 4.480 -0.057 0.000 0.297 180 M C -0.978 175.541 176.300 0.365 0.000 1.229 180 M CA -1.136 54.345 55.300 0.302 0.000 0.860 180 M CB 2.386 35.193 32.600 0.344 0.000 1.741 180 M HN -0.064 nan 8.290 nan 0.000 0.462 181 F N -0.232 119.795 119.950 0.128 0.000 2.629 181 F HA 0.915 5.408 4.527 -0.058 0.000 0.316 181 F C -0.914 174.756 175.800 -0.216 0.000 1.081 181 F CA -1.398 56.579 58.000 -0.039 0.000 0.954 181 F CB 0.918 39.833 39.000 -0.142 0.000 1.337 181 F HN 0.887 nan 8.300 nan 0.000 0.474 182 c N 1.691 120.126 118.600 -0.275 0.000 2.562 182 c HA 1.021 5.557 4.570 -0.057 0.000 0.332 182 c C -0.476 173.482 174.090 -0.219 0.000 1.201 182 c CA -0.059 55.880 56.329 -0.649 0.000 1.803 182 c CB 0.674 42.375 42.510 -1.348 0.000 2.328 182 c HN 1.518 nan 8.230 nan 0.000 0.500 183 A N 1.574 124.334 122.820 -0.101 0.000 2.488 183 A HA 0.726 5.011 4.320 -0.057 0.000 0.298 183 A C -1.538 176.132 177.584 0.143 0.000 1.044 183 A CA -0.447 51.597 52.037 0.012 0.000 0.693 183 A CB 0.634 19.632 19.000 -0.002 0.000 1.272 183 A HN 0.895 nan 8.150 nan 0.000 0.402 184 Y N 1.391 121.813 120.300 0.204 0.000 2.304 184 Y HA 0.262 4.777 4.550 -0.058 0.000 0.327 184 Y C 1.593 177.624 175.900 0.217 0.000 1.209 184 Y CA 0.032 58.238 58.100 0.176 0.000 1.299 184 Y CB 1.168 39.687 38.460 0.099 0.000 1.249 184 Y HN 0.722 nan 8.280 nan 0.000 0.519 185 K N 1.519 122.149 120.400 0.384 0.000 2.432 185 K HA -0.016 4.270 4.320 -0.057 0.000 0.196 185 K C 0.040 176.742 176.600 0.170 0.000 1.038 185 K CA 0.264 56.727 56.287 0.293 0.000 0.986 185 K CB -0.142 32.508 32.500 0.249 0.000 0.782 185 K HN 0.649 nan 8.250 nan 0.000 0.485 186 K N 1.071 121.282 120.400 -0.315 0.000 2.239 186 K HA -0.246 4.040 4.320 -0.057 0.000 0.548 186 K C -0.092 176.323 176.600 -0.309 0.000 2.173 186 K CA 1.095 57.087 56.287 -0.491 0.000 1.637 186 K CB -0.173 31.681 32.500 -1.077 0.000 1.787 186 K HN 0.199 nan 8.250 nan 0.000 0.739 187 R N -0.494 119.924 120.500 -0.137 0.000 2.930 187 R HA 0.753 5.059 4.340 -0.057 0.000 0.257 187 R C -0.404 176.010 176.300 0.191 0.000 1.107 187 R CA -0.550 55.591 56.100 0.069 0.000 0.999 187 R CB 2.361 32.677 30.300 0.027 0.000 1.209 187 R HN 0.894 nan 8.270 nan 0.000 0.486 188 G N 1.098 110.003 108.800 0.175 0.000 2.351 188 G HA2 0.196 4.121 3.960 -0.057 0.000 0.472 188 G HA3 0.196 4.121 3.960 -0.057 0.000 0.472 188 G C -2.016 172.976 174.900 0.153 0.000 1.570 188 G CA -0.692 44.507 45.100 0.164 0.000 0.921 188 G HN 0.546 nan 8.290 nan 0.000 0.674 189 D N -0.504 119.970 120.400 0.123 0.000 2.671 189 D HA 0.789 5.394 4.640 -0.057 0.000 0.273 189 D C 0.326 176.699 176.300 0.121 0.000 1.264 189 D CA 0.587 54.660 54.000 0.122 0.000 0.788 189 D CB 1.794 42.639 40.800 0.074 0.000 1.324 189 D HN 1.145 nan 8.370 nan 0.000 0.424 190 A N -0.053 122.846 122.820 0.131 0.000 2.246 190 A HA 0.742 5.028 4.320 -0.057 0.000 0.291 190 A C -0.117 177.512 177.584 0.075 0.000 1.103 190 A CA -0.224 51.881 52.037 0.114 0.000 0.844 190 A CB 0.754 19.835 19.000 0.136 0.000 1.136 190 A HN 0.637 nan 8.150 nan 0.000 0.500 191 c N -1.171 117.478 118.600 0.081 0.000 3.336 191 c HA 0.558 5.094 4.570 -0.057 0.000 0.339 191 c C -0.125 174.021 174.090 0.093 0.000 1.468 191 c CA -0.491 55.883 56.329 0.075 0.000 1.287 191 c CB 0.996 43.547 42.510 0.069 0.000 1.682 191 c HN 1.080 nan 8.230 nan 0.000 0.451 192 E N 0.366 120.619 120.200 0.089 0.000 2.529 192 E HA 0.346 4.662 4.350 -0.057 0.000 0.259 192 E C 1.053 177.723 176.600 0.116 0.000 0.966 192 E CA 1.615 58.077 56.400 0.103 0.000 0.937 192 E CB 0.047 29.797 29.700 0.084 0.000 0.923 192 E HN 1.500 nan 8.360 nan 0.000 0.468 193 G N 4.379 113.262 108.800 0.138 0.000 2.254 193 G HA2 -0.250 3.676 3.960 -0.057 0.000 0.225 193 G HA3 -0.250 3.676 3.960 -0.057 0.000 0.225 193 G C 0.696 175.705 174.900 0.181 0.000 1.003 193 G CA 0.282 45.474 45.100 0.154 0.000 0.622 193 G HN 0.661 nan 8.290 nan 0.000 0.507 194 D N 1.180 121.678 120.400 0.163 0.000 2.289 194 D HA 0.193 4.799 4.640 -0.057 0.000 0.207 194 D C 1.485 177.886 176.300 0.169 0.000 0.966 194 D CA 0.857 54.952 54.000 0.159 0.000 0.868 194 D CB -0.076 40.804 40.800 0.133 0.000 0.943 194 D HN 0.378 nan 8.370 nan 0.000 0.514 195 S N -0.312 115.499 115.700 0.185 0.000 2.711 195 S HA 0.150 4.585 4.470 -0.057 0.000 0.320 195 S C 1.623 176.291 174.600 0.112 0.000 1.240 195 S CA 0.990 59.312 58.200 0.204 0.000 1.034 195 S CB 0.405 63.794 63.200 0.315 0.000 0.741 195 S HN 0.513 nan 8.310 nan 0.000 0.496 196 G N 2.267 111.116 108.800 0.081 0.000 2.245 196 G HA2 -0.240 3.685 3.960 -0.057 0.000 0.264 196 G HA3 -0.240 3.685 3.960 -0.057 0.000 0.264 196 G C 0.507 175.496 174.900 0.147 0.000 0.985 196 G CA 0.309 45.450 45.100 0.069 0.000 0.625 196 G HN 1.196 nan 8.290 nan 0.000 0.536 197 G N 0.710 109.614 108.800 0.173 0.000 2.684 197 G HA2 0.553 4.479 3.960 -0.057 0.000 0.255 197 G HA3 0.553 4.479 3.960 -0.057 0.000 0.255 197 G C -2.040 172.998 174.900 0.230 0.000 1.219 197 G CA -0.074 45.140 45.100 0.191 0.000 0.901 197 G HN 0.410 nan 8.290 nan 0.000 0.548 198 P HA 0.326 nan 4.420 nan 0.000 0.290 198 P C -1.423 176.044 177.300 0.278 0.000 1.275 198 P CA -0.710 62.538 63.100 0.246 0.000 0.841 198 P CB 1.569 33.391 31.700 0.203 0.000 1.042 199 F N 4.532 124.564 119.950 0.136 0.000 2.334 199 F HA 0.398 4.891 4.527 -0.057 0.000 0.367 199 F C -0.416 175.439 175.800 0.091 0.000 1.115 199 F CA -0.582 57.451 58.000 0.056 0.000 1.116 199 F CB 0.542 39.475 39.000 -0.112 0.000 1.230 199 F HN 0.160 nan 8.300 nan 0.000 0.484 200 V N 4.416 124.238 119.914 -0.153 0.000 2.881 200 V HA 0.733 4.819 4.120 -0.057 0.000 0.316 200 V C -0.651 175.444 176.094 0.002 0.000 1.070 200 V CA -0.934 61.375 62.300 0.016 0.000 0.976 200 V CB 2.046 33.938 31.823 0.116 0.000 1.038 200 V HN 0.821 nan 8.190 nan 0.000 0.446 201 M N 2.342 122.026 119.600 0.141 0.000 2.501 201 M HA 0.532 4.977 4.480 -0.057 0.000 0.293 201 M C -0.799 175.433 176.300 -0.114 0.000 1.192 201 M CA -0.545 54.773 55.300 0.030 0.000 0.886 201 M CB 2.729 35.320 32.600 -0.015 0.000 1.710 201 M HN 0.718 nan 8.290 nan 0.000 0.457 202 K N 1.233 121.299 120.400 -0.558 0.000 2.264 202 K HA 0.329 4.614 4.320 -0.057 0.000 0.277 202 K C 0.336 176.696 176.600 -0.399 0.000 1.067 202 K CA -0.138 55.614 56.287 -0.892 0.000 0.900 202 K CB 1.300 32.871 32.500 -1.548 0.000 1.124 202 K HN 0.781 nan 8.250 nan 0.000 0.469 203 S N 4.044 119.641 115.700 -0.171 0.000 2.227 203 S HA -0.179 4.257 4.470 -0.057 0.000 0.173 203 S C 0.997 175.517 174.600 -0.132 0.000 1.372 203 S CA 1.580 59.728 58.200 -0.087 0.000 2.325 203 S CB -0.246 62.983 63.200 0.048 0.000 0.475 203 S HN 0.983 nan 8.310 nan 0.000 0.351 204 N N 2.029 120.729 118.700 -0.000 0.000 2.178 204 N HA -0.331 4.374 4.740 -0.057 0.000 0.229 204 N C -0.027 175.476 175.510 -0.011 0.000 1.390 204 N CA 1.824 54.882 53.050 0.013 0.000 0.820 204 N CB -2.382 36.141 38.487 0.059 0.000 1.303 204 N HN 0.705 nan 8.380 nan 0.000 0.628 205 N N -2.054 116.616 118.700 -0.051 0.000 2.741 205 N HA -0.206 4.500 4.740 -0.057 0.000 0.251 205 N C -0.871 174.556 175.510 -0.139 0.000 1.112 205 N CA 1.263 54.246 53.050 -0.113 0.000 0.750 205 N CB -1.005 37.438 38.487 -0.074 0.000 1.119 205 N HN 0.685 nan 8.380 nan 0.000 0.561 206 R N -0.765 119.670 120.500 -0.108 0.000 2.668 206 R HA 0.379 4.685 4.340 -0.057 0.000 0.279 206 R C -0.297 175.834 176.300 -0.281 0.000 0.976 206 R CA -0.558 55.441 56.100 -0.169 0.000 0.978 206 R CB 0.765 30.916 30.300 -0.248 0.000 1.133 206 R HN 0.039 nan 8.270 nan 0.000 0.484 207 W N 1.808 122.951 121.300 -0.262 0.000 2.311 207 W HA 0.240 4.870 4.660 -0.051 0.000 0.310 207 W C -0.471 175.695 176.519 -0.589 0.000 1.274 207 W CA 0.088 57.247 57.345 -0.310 0.000 1.215 207 W CB 0.417 29.696 29.460 -0.302 0.000 1.227 207 W HN 0.396 nan 8.180 nan 0.000 0.523 208 Y N 1.420 121.702 120.300 -0.031 0.000 2.393 208 Y HA 0.206 4.722 4.550 -0.056 0.000 0.341 208 Y C 0.240 176.105 175.900 -0.060 0.000 0.988 208 Y CA -1.347 56.708 58.100 -0.075 0.000 1.078 208 Y CB 1.677 40.108 38.460 -0.048 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.553 123.388 119.800 0.059 0.000 2.361 209 Q HA 0.171 4.477 4.340 -0.057 0.000 0.250 209 Q C 0.107 176.228 176.000 0.202 0.000 1.023 209 Q CA -0.351 55.505 55.803 0.088 0.000 0.915 209 Q CB 0.577 29.337 28.738 0.036 0.000 1.238 209 Q HN 0.761 nan 8.270 nan 0.000 0.451 210 M N 1.941 121.701 119.600 0.267 0.000 2.435 210 M HA 0.248 4.694 4.480 -0.057 0.000 0.265 210 M C 0.767 177.281 176.300 0.356 0.000 1.104 210 M CA 0.560 56.008 55.300 0.248 0.000 1.140 210 M CB -0.078 32.629 32.600 0.179 0.000 1.372 210 M HN 0.560 nan 8.290 nan 0.000 0.456 211 G N 0.056 109.139 108.800 0.471 0.000 2.725 211 G HA2 0.750 4.675 3.960 -0.057 0.000 0.288 211 G HA3 0.750 4.675 3.960 -0.057 0.000 0.288 211 G C -1.470 173.648 174.900 0.363 0.000 1.399 211 G CA -0.584 44.772 45.100 0.426 0.000 0.859 211 G HN 0.136 nan 8.290 nan 0.000 0.479 212 I N 0.434 121.198 120.570 0.322 0.000 2.533 212 I HA 0.247 4.383 4.170 -0.057 0.000 0.290 212 I C -0.097 176.203 176.117 0.305 0.000 1.056 212 I CA -1.047 60.435 61.300 0.302 0.000 1.057 212 I CB 2.458 40.591 38.000 0.222 0.000 1.240 212 I HN 0.172 nan 8.210 nan 0.000 0.423 213 V N 4.706 124.805 119.914 0.308 0.000 2.509 213 V HA -0.048 4.038 4.120 -0.057 0.000 0.297 213 V C 0.940 177.096 176.094 0.103 0.000 1.014 213 V CA 0.824 63.193 62.300 0.114 0.000 1.127 213 V CB 0.687 32.609 31.823 0.164 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.034 120.723 115.700 -0.018 0.000 2.931 214 S HA 0.285 4.720 4.470 -0.057 0.000 0.251 214 S C 0.003 174.767 174.600 0.272 0.000 1.078 214 S CA 0.066 58.423 58.200 0.261 0.000 0.835 214 S CB 0.550 63.925 63.200 0.291 0.000 0.798 214 S HN 0.917 nan 8.310 nan 0.000 0.495 215 W N -0.348 120.897 121.300 -0.092 0.000 2.926 215 W HA 0.582 5.207 4.660 -0.058 0.000 0.361 215 W C -0.680 175.825 176.519 -0.024 0.000 1.195 215 W CA -0.477 56.815 57.345 -0.088 0.000 1.177 215 W CB 0.267 29.656 29.460 -0.118 0.000 1.453 215 W HN 0.503 nan 8.180 nan 0.000 0.571 216 G N 0.558 109.493 108.800 0.226 0.000 2.368 216 G HA2 0.431 4.356 3.960 -0.057 0.000 0.293 216 G HA3 0.431 4.356 3.960 -0.057 0.000 0.293 216 G C -2.003 173.034 174.900 0.228 0.000 1.467 216 G CA -0.912 44.236 45.100 0.079 0.000 0.804 216 G HN 0.514 nan 8.290 nan 0.000 0.535 220 c N 0.674 119.292 118.600 0.029 0.000 3.359 220 c HA 0.836 5.372 4.570 -0.057 0.000 0.194 220 c C 0.164 174.266 174.090 0.019 0.000 1.659 220 c CA -0.530 55.816 56.329 0.028 0.000 1.338 220 c CB -1.344 41.190 42.510 0.040 0.000 2.109 220 c HN 0.596 nan 8.230 nan 0.000 0.518 221 R N 0.604 121.084 120.500 -0.034 0.000 4.287 221 R HA 0.085 4.390 4.340 -0.057 0.000 0.240 221 R C -2.043 174.205 176.300 -0.087 0.000 1.008 221 R CA -0.582 55.493 56.100 -0.041 0.000 1.248 221 R CB 0.829 31.113 30.300 -0.025 0.000 1.227 221 R HN 0.286 nan 8.270 nan 0.000 0.590 222 D N 0.774 121.138 120.400 -0.060 0.000 2.533 222 D HA 0.137 4.742 4.640 -0.057 0.000 0.236 222 D C 1.378 177.616 176.300 -0.103 0.000 1.137 222 D CA 2.449 56.407 54.000 -0.070 0.000 0.867 222 D CB 0.647 41.431 40.800 -0.027 0.000 1.170 222 D HN 0.764 nan 8.370 nan 0.000 0.474 223 G N 1.837 110.534 108.800 -0.172 0.000 2.148 223 G HA2 -0.261 3.664 3.960 -0.057 0.000 0.254 223 G HA3 -0.261 3.664 3.960 -0.057 0.000 0.254 223 G C 0.229 174.973 174.900 -0.261 0.000 0.981 223 G CA 0.209 45.216 45.100 -0.155 0.000 0.670 223 G HN 0.421 nan 8.290 nan 0.000 0.528 224 K N -0.635 119.503 120.400 -0.436 0.000 2.259 224 K HA 0.734 5.019 4.320 -0.057 0.000 0.249 224 K C -0.831 175.379 176.600 -0.650 0.000 0.942 224 K CA -0.680 55.409 56.287 -0.331 0.000 0.816 224 K CB 1.770 34.208 32.500 -0.103 0.000 1.155 224 K HN 0.184 nan 8.250 nan 0.000 0.428 225 Y N -1.255 119.037 120.300 -0.013 0.000 2.570 225 Y HA 0.464 4.979 4.550 -0.058 0.000 0.345 225 Y C 0.901 176.653 175.900 -0.247 0.000 1.014 225 Y CA -1.037 56.973 58.100 -0.149 0.000 1.063 225 Y CB 1.864 40.154 38.460 -0.284 0.000 1.272 225 Y HN 0.694 nan 8.280 nan 0.000 0.477 226 G N 0.905 109.644 108.800 -0.102 0.000 2.415 226 G HA2 0.463 4.389 3.960 -0.057 0.000 0.269 226 G HA3 0.463 4.389 3.960 -0.057 0.000 0.269 226 G C -1.501 172.993 174.900 -0.677 0.000 1.209 226 G CA -0.169 44.747 45.100 -0.306 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.534 227 F N 0.483 119.856 119.950 -0.961 0.000 2.443 227 F HA 0.543 5.035 4.527 -0.058 0.000 0.335 227 F C -0.401 174.772 175.800 -1.045 0.000 1.104 227 F CA -0.390 57.027 58.000 -0.972 0.000 1.013 227 F CB 1.989 40.135 39.000 -1.423 0.000 1.136 227 F HN 0.331 nan 8.300 nan 0.000 0.470 228 Y N 0.026 119.975 120.300 -0.585 0.000 2.462 228 Y HA 0.380 4.895 4.550 -0.059 0.000 0.346 228 Y C 0.204 175.889 175.900 -0.359 0.000 0.976 228 Y CA -1.417 56.325 58.100 -0.596 0.000 1.044 228 Y CB 1.621 39.354 38.460 -1.212 0.000 1.230 228 Y HN 0.412 nan 8.280 nan 0.000 0.455 229 T N 2.894 117.485 114.554 0.062 0.000 2.829 229 T HA -0.075 4.241 4.350 -0.057 0.000 0.293 229 T C -0.089 174.765 174.700 0.257 0.000 0.970 229 T CA 0.029 62.229 62.100 0.167 0.000 1.168 229 T CB -0.305 68.672 68.868 0.182 0.000 0.911 229 T HN 0.456 nan 8.240 nan 0.000 0.535 230 H N 4.449 123.660 119.070 0.235 0.000 3.160 230 H HA 0.103 4.625 4.556 -0.057 0.000 0.257 230 H C 0.969 176.449 175.328 0.254 0.000 1.140 230 H CA -0.450 55.798 56.048 0.333 0.000 1.492 230 H CB 0.017 29.952 29.762 0.288 0.000 1.529 230 H HN 0.398 nan 8.280 nan 0.000 0.490 231 V N 6.241 126.401 119.914 0.409 0.000 2.358 231 V HA -0.263 3.822 4.120 -0.057 0.000 0.246 231 V C 2.213 178.531 176.094 0.375 0.000 1.047 231 V CA 1.719 64.226 62.300 0.344 0.000 1.035 231 V CB -0.869 31.128 31.823 0.290 0.000 0.658 231 V HN 0.627 nan 8.190 nan 0.000 0.452 232 F N 1.204 121.371 119.950 0.361 0.000 2.171 232 F HA -0.119 4.374 4.527 -0.058 0.000 0.300 232 F C 2.488 178.417 175.800 0.215 0.000 1.090 232 F CA 1.482 59.644 58.000 0.270 0.000 1.293 232 F CB -0.274 38.873 39.000 0.245 0.000 1.013 232 F HN -0.062 nan 8.300 nan 0.000 0.486 233 R N 0.399 120.925 120.500 0.043 0.000 2.241 233 R HA -0.022 4.283 4.340 -0.057 0.000 0.224 233 R C 1.399 177.588 176.300 -0.185 0.000 1.101 233 R CA 0.965 56.892 56.100 -0.288 0.000 0.995 233 R CB -0.535 29.552 30.300 -0.355 0.000 0.870 233 R HN 0.391 nan 8.270 nan 0.000 0.463 234 L N -0.188 121.014 121.223 -0.035 0.000 2.959 234 L HA 0.161 4.467 4.340 -0.057 0.000 0.259 234 L C 1.693 178.646 176.870 0.138 0.000 1.185 234 L CA -0.204 54.690 54.840 0.089 0.000 0.998 234 L CB 0.349 42.500 42.059 0.154 0.000 1.337 234 L HN -0.169 nan 8.230 nan 0.000 0.555 235 K N 1.282 121.653 120.400 -0.048 0.000 2.063 235 K HA -0.164 4.122 4.320 -0.057 0.000 0.208 235 K C 1.935 178.535 176.600 -0.001 0.000 1.048 235 K CA 1.618 57.892 56.287 -0.021 0.000 0.928 235 K CB 0.060 32.491 32.500 -0.115 0.000 0.713 235 K HN 0.062 nan 8.250 nan 0.000 0.442 236 K N -1.044 119.339 120.400 -0.029 0.000 2.160 236 K HA -0.202 4.084 4.320 -0.057 0.000 0.206 236 K C 1.960 178.599 176.600 0.066 0.000 1.047 236 K CA 1.694 57.985 56.287 0.005 0.000 0.930 236 K CB -0.323 32.180 32.500 0.005 0.000 0.720 236 K HN 0.391 nan 8.250 nan 0.000 0.450 237 W N 1.284 122.569 121.300 -0.025 0.000 2.476 237 W HA -0.020 4.605 4.660 -0.058 0.000 0.281 237 W C 1.442 177.932 176.519 -0.049 0.000 1.230 237 W CA 0.659 57.994 57.345 -0.016 0.000 1.287 237 W CB -0.083 29.413 29.460 0.061 0.000 1.108 237 W HN -0.107 nan 8.180 nan 0.000 0.567 238 I N 0.656 121.160 120.570 -0.110 0.000 2.315 238 I HA -0.295 3.840 4.170 -0.057 0.000 0.248 238 I C 2.540 178.374 176.117 -0.471 0.000 1.117 238 I CA 1.165 62.224 61.300 -0.402 0.000 1.404 238 I CB -0.603 37.334 38.000 -0.105 0.000 1.071 238 I HN 0.007 nan 8.210 nan 0.000 0.419 239 Q N 1.081 120.709 119.800 -0.285 0.000 2.083 239 Q HA -0.166 4.140 4.340 -0.057 0.000 0.198 239 Q C 2.103 177.924 176.000 -0.300 0.000 0.969 239 Q CA 1.501 57.150 55.803 -0.256 0.000 0.838 239 Q CB -0.246 28.410 28.738 -0.137 0.000 0.900 239 Q HN 0.315 nan 8.270 nan 0.000 0.436 240 K N -0.389 119.840 120.400 -0.285 0.000 2.001 240 K HA -0.143 4.142 4.320 -0.057 0.000 0.214 240 K C 1.964 178.343 176.600 -0.368 0.000 1.050 240 K CA 1.780 57.905 56.287 -0.270 0.000 0.934 240 K CB -0.188 32.194 32.500 -0.197 0.000 0.718 240 K HN 0.092 nan 8.250 nan 0.000 0.443 241 V N 2.090 121.659 119.914 -0.576 0.000 2.295 241 V HA -0.280 3.805 4.120 -0.057 0.000 0.246 241 V C 2.412 178.179 176.094 -0.544 0.000 1.049 241 V CA 1.463 63.433 62.300 -0.550 0.000 1.024 241 V CB -0.377 30.889 31.823 -0.929 0.000 0.648 241 V HN 0.326 nan 8.190 nan 0.000 0.447 242 I N 0.197 120.322 120.570 -0.741 0.000 2.226 242 I HA -0.215 3.921 4.170 -0.057 0.000 0.245 242 I C 2.304 178.224 176.117 -0.329 0.000 1.100 242 I CA 1.778 62.630 61.300 -0.746 0.000 1.374 242 I CB -1.322 36.235 38.000 -0.739 0.000 1.057 242 I HN 0.336 nan 8.210 nan 0.000 0.413 243 D N 0.590 120.815 120.400 -0.290 0.000 2.104 243 D HA -0.242 4.364 4.640 -0.057 0.000 0.194 243 D C 2.245 178.428 176.300 -0.196 0.000 0.994 243 D CA 1.415 55.298 54.000 -0.196 0.000 0.830 243 D CB -0.178 40.513 40.800 -0.182 0.000 0.959 243 D HN 0.532 nan 8.370 nan 0.000 0.452 244 Q N -1.241 118.377 119.800 -0.304 0.000 2.356 244 Q HA 0.049 4.354 4.340 -0.057 0.000 0.205 244 Q C -0.324 175.328 176.000 -0.580 0.000 0.901 244 Q CA 0.119 55.639 55.803 -0.470 0.000 0.938 244 Q CB 0.255 28.600 28.738 -0.655 0.000 1.081 244 Q HN 0.134 nan 8.270 nan 0.000 0.517 245 F N 0.000 119.941 119.950 -0.015 0.000 2.286 245 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 245 F CA 0.000 58.068 58.000 0.114 0.000 1.383 245 F CB 0.000 39.075 39.000 0.125 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574