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 2h0r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTLIVVDMQ NDFISPLGSL TVPKGEELIN PISDLMQDAD RDWHRIVVTR DATA SEQUENCE DWHPSRHISF AKNHKDKEPY STYTYHSPRP GDDSTQEGIL WPVHCVKNTW DATA SEQUENCE GSQLVDQIMD QVVTKHIKIV DKGFLTDREY YSAFHDIWNF HKTDMNKYLE DATA SEQUENCE KHHTDEVYIV GVALEYCVKA TAISAAELGY KTTVLLDYTR PISDDPEVIN DATA SEQUENCE KVKEELKAHN INVVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.443 176.300 0.238 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 K N 1.186 121.750 120.400 0.274 0.000 2.234 2 K HA 0.664 4.984 4.320 -0.000 0.000 0.277 2 K C -0.563 176.290 176.600 0.422 0.000 1.038 2 K CA -0.053 56.458 56.287 0.372 0.000 0.888 2 K CB 1.106 33.791 32.500 0.308 0.000 1.091 2 K HN 0.549 nan 8.250 nan 0.000 0.467 3 T N 2.999 117.763 114.554 0.349 0.000 2.855 3 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 3 T C -1.104 173.620 174.700 0.040 0.000 1.007 3 T CA -0.720 61.489 62.100 0.181 0.000 1.009 3 T CB 0.970 69.885 68.868 0.078 0.000 0.983 3 T HN 0.279 nan 8.240 nan 0.000 0.455 4 L N 4.284 125.310 121.223 -0.328 0.000 2.296 4 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 4 L C -1.202 175.419 176.870 -0.415 0.000 1.023 4 L CA -0.399 54.040 54.840 -0.670 0.000 0.812 4 L CB 0.437 41.515 42.059 -1.636 0.000 1.223 4 L HN 0.609 nan 8.230 nan 0.000 0.421 5 I N 5.921 126.320 120.570 -0.286 0.000 2.339 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 5 I C -0.710 175.274 176.117 -0.222 0.000 0.994 5 I CA -0.828 60.332 61.300 -0.233 0.000 1.191 5 I CB 1.751 39.649 38.000 -0.170 0.000 1.343 5 I HN 0.268 nan 8.210 nan 0.000 0.458 6 V N 7.560 127.337 119.914 -0.228 0.000 2.328 6 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 6 V C 0.101 176.099 176.094 -0.160 0.000 1.021 6 V CA -0.621 61.565 62.300 -0.191 0.000 0.838 6 V CB 1.664 33.367 31.823 -0.200 0.000 0.999 6 V HN 0.395 nan 8.190 nan 0.000 0.447 7 V N 4.863 124.697 119.914 -0.134 0.000 2.364 7 V HA 0.315 4.435 4.120 -0.000 0.000 0.272 7 V C 0.323 176.329 176.094 -0.146 0.000 1.036 7 V CA -0.393 61.825 62.300 -0.137 0.000 0.880 7 V CB 0.838 32.588 31.823 -0.122 0.000 0.991 7 V HN 1.003 nan 8.190 nan 0.000 0.460 8 D N 3.832 124.153 120.400 -0.132 0.000 2.708 8 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 8 D C 0.506 176.783 176.300 -0.038 0.000 1.146 8 D CA 0.680 54.621 54.000 -0.097 0.000 0.662 8 D CB -0.297 40.332 40.800 -0.285 0.000 1.059 8 D HN 0.381 nan 8.370 nan 0.000 0.428 9 M N 0.545 120.120 119.600 -0.042 0.000 3.705 9 M HA 0.047 4.527 4.480 -0.000 0.000 0.191 9 M C 0.675 176.973 176.300 -0.003 0.000 1.570 9 M CA 0.848 56.138 55.300 -0.017 0.000 1.714 9 M CB -0.746 31.828 32.600 -0.044 0.000 1.148 9 M HN 0.085 nan 8.290 nan 0.000 0.547 10 Q N -0.355 119.489 119.800 0.072 0.000 2.204 10 Q HA 0.314 4.654 4.340 -0.000 0.000 0.254 10 Q C 0.940 176.877 176.000 -0.105 0.000 0.981 10 Q CA -0.811 54.989 55.803 -0.005 0.000 0.897 10 Q CB 1.274 30.053 28.738 0.069 0.000 1.273 10 Q HN 0.285 nan 8.270 nan 0.000 0.464 11 N N 0.899 119.391 118.700 -0.347 0.000 2.036 11 N HA -0.180 4.560 4.740 -0.000 0.000 0.195 11 N C 0.716 176.002 175.510 -0.373 0.000 1.037 11 N CA 1.436 54.139 53.050 -0.578 0.000 0.855 11 N CB -0.115 37.453 38.487 -1.531 0.000 1.033 11 N HN 0.547 nan 8.380 nan 0.000 0.423 12 D N -0.538 119.627 120.400 -0.392 0.000 2.309 12 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 12 D C 1.304 177.390 176.300 -0.356 0.000 0.968 12 D CA 0.596 54.397 54.000 -0.333 0.000 0.882 12 D CB -0.070 40.469 40.800 -0.436 0.000 0.918 12 D HN 0.251 nan 8.370 nan 0.000 0.503 13 F N -0.395 119.509 119.950 -0.077 0.000 2.505 13 F HA 0.096 4.623 4.527 -0.000 0.000 0.289 13 F C 2.141 177.921 175.800 -0.033 0.000 1.101 13 F CA 0.093 58.053 58.000 -0.066 0.000 1.446 13 F CB 0.199 39.148 39.000 -0.086 0.000 1.123 13 F HN -0.087 nan 8.300 nan 0.000 0.564 14 I N -1.685 118.963 120.570 0.130 0.000 3.172 14 I HA 0.052 4.222 4.170 -0.000 0.000 0.278 14 I C 1.088 177.250 176.117 0.076 0.000 1.174 14 I CA 0.469 61.820 61.300 0.085 0.000 1.445 14 I CB -1.062 36.968 38.000 0.051 0.000 1.175 14 I HN -0.101 nan 8.210 nan 0.000 0.447 15 S N 2.646 118.389 115.700 0.072 0.000 2.549 15 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 15 S C -1.385 173.312 174.600 0.162 0.000 1.321 15 S CA -0.985 57.309 58.200 0.155 0.000 1.054 15 S CB 1.183 64.574 63.200 0.319 0.000 0.899 15 S HN -0.105 nan 8.310 nan 0.000 0.497 16 P HA -0.102 nan 4.420 nan 0.000 0.216 16 P C 1.111 178.480 177.300 0.114 0.000 1.153 16 P CA 1.250 64.411 63.100 0.102 0.000 0.858 16 P CB -0.004 31.741 31.700 0.075 0.000 0.789 17 L N -1.823 119.488 121.223 0.146 0.000 2.633 17 L HA 0.035 4.375 4.340 -0.000 0.000 0.235 17 L C 1.465 178.459 176.870 0.207 0.000 1.163 17 L CA -0.127 54.767 54.840 0.091 0.000 0.859 17 L CB -1.130 40.893 42.059 -0.060 0.000 0.973 17 L HN -0.010 nan 8.230 nan 0.000 0.451 18 G N -0.930 108.050 108.800 0.299 0.000 2.539 18 G HA2 0.191 4.151 3.960 -0.000 0.000 0.258 18 G HA3 0.191 4.151 3.960 -0.000 0.000 0.258 18 G C 0.937 175.910 174.900 0.121 0.000 1.202 18 G CA 0.169 45.432 45.100 0.273 0.000 0.851 18 G HN 0.227 nan 8.290 nan 0.000 0.556 19 S N -0.040 115.699 115.700 0.064 0.000 2.562 19 S HA 0.067 4.537 4.470 -0.000 0.000 0.221 19 S C 0.915 175.520 174.600 0.008 0.000 0.975 19 S CA 0.372 58.585 58.200 0.020 0.000 0.918 19 S CB 0.059 63.246 63.200 -0.021 0.000 0.772 19 S HN 0.341 nan 8.310 nan 0.000 0.531 20 L N 2.259 123.457 121.223 -0.041 0.000 3.165 20 L HA 0.402 4.742 4.340 -0.000 0.000 0.327 20 L C -0.444 176.473 176.870 0.079 0.000 1.294 20 L CA 0.135 54.974 54.840 -0.000 0.000 0.838 20 L CB 0.224 42.164 42.059 -0.200 0.000 1.274 20 L HN 0.094 nan 8.230 nan 0.000 0.590 21 T N 0.046 114.654 114.554 0.090 0.000 2.866 21 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 21 T C 0.532 175.311 174.700 0.132 0.000 1.005 21 T CA 0.087 62.254 62.100 0.111 0.000 1.162 21 T CB 0.508 69.433 68.868 0.095 0.000 0.968 21 T HN 0.052 nan 8.240 nan 0.000 0.530 22 V N 7.114 127.114 119.914 0.143 0.000 2.488 22 V HA 0.205 4.325 4.120 -0.000 0.000 0.277 22 V C -1.872 174.270 176.094 0.081 0.000 1.046 22 V CA -2.050 60.319 62.300 0.116 0.000 0.986 22 V CB 0.458 32.340 31.823 0.099 0.000 0.989 22 V HN 0.701 nan 8.190 nan 0.000 0.475 23 P HA 0.084 nan 4.420 nan 0.000 0.261 23 P C 0.120 177.443 177.300 0.040 0.000 1.183 23 P CA 0.135 63.264 63.100 0.049 0.000 0.761 23 P CB 0.130 31.854 31.700 0.041 0.000 0.785 24 K N 1.753 122.174 120.400 0.035 0.000 3.209 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.289 24 K C 1.455 178.073 176.600 0.030 0.000 1.191 24 K CA 1.062 57.365 56.287 0.027 0.000 0.851 24 K CB -2.161 30.348 32.500 0.016 0.000 1.242 24 K HN 0.668 nan 8.250 nan 0.000 0.480 25 G N 0.799 109.624 108.800 0.042 0.000 2.446 25 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 25 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 25 G C 1.173 176.097 174.900 0.040 0.000 1.168 25 G CA 1.010 46.137 45.100 0.045 0.000 0.771 25 G HN 0.573 nan 8.290 nan 0.000 0.551 26 E N 0.459 120.684 120.200 0.042 0.000 2.204 26 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 26 E C 2.309 178.928 176.600 0.031 0.000 0.990 26 E CA 0.669 57.092 56.400 0.038 0.000 0.821 26 E CB -0.094 29.631 29.700 0.042 0.000 0.750 26 E HN 0.589 nan 8.360 nan 0.000 0.477 27 E N 0.454 120.670 120.200 0.026 0.000 2.267 27 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 27 E C 1.937 178.550 176.600 0.022 0.000 0.998 27 E CA 0.624 57.035 56.400 0.017 0.000 0.830 27 E CB -0.006 29.697 29.700 0.006 0.000 0.751 27 E HN 0.334 nan 8.360 nan 0.000 0.491 28 L N 0.310 121.552 121.223 0.033 0.000 2.209 28 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 28 L C 2.319 179.229 176.870 0.066 0.000 1.094 28 L CA 0.346 55.220 54.840 0.056 0.000 0.790 28 L CB -0.290 41.803 42.059 0.057 0.000 0.932 28 L HN 0.153 nan 8.230 nan 0.000 0.447 29 I N 0.519 121.115 120.570 0.043 0.000 2.113 29 I HA -0.398 3.772 4.170 -0.000 0.000 0.242 29 I C 2.223 178.364 176.117 0.040 0.000 1.057 29 I CA 1.618 62.938 61.300 0.032 0.000 1.314 29 I CB -0.555 37.458 38.000 0.023 0.000 1.022 29 I HN 0.402 nan 8.210 nan 0.000 0.408 30 N N 0.314 119.042 118.700 0.046 0.000 2.109 30 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 30 N C -0.647 174.914 175.510 0.085 0.000 1.034 30 N CA 1.267 54.348 53.050 0.051 0.000 0.846 30 N CB -1.756 36.755 38.487 0.040 0.000 1.010 30 N HN 0.198 nan 8.380 nan 0.000 0.425 31 P HA -0.117 nan 4.420 nan 0.000 0.216 31 P C 1.605 179.090 177.300 0.309 0.000 1.157 31 P CA 1.072 64.312 63.100 0.232 0.000 0.880 31 P CB 0.046 31.857 31.700 0.185 0.000 0.791 32 I N -1.246 119.456 120.570 0.221 0.000 2.202 32 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 32 I C 2.536 178.650 176.117 -0.004 0.000 1.091 32 I CA 1.617 62.958 61.300 0.070 0.000 1.368 32 I CB -0.734 37.289 38.000 0.038 0.000 1.058 32 I HN 0.009 nan 8.210 nan 0.000 0.410 33 S N 0.647 116.357 115.700 0.016 0.000 2.387 33 S HA -0.255 4.215 4.470 -0.000 0.000 0.230 33 S C 1.694 176.304 174.600 0.017 0.000 1.035 33 S CA 2.051 60.250 58.200 -0.001 0.000 1.014 33 S CB -0.353 62.849 63.200 0.005 0.000 0.836 33 S HN 0.366 nan 8.310 nan 0.000 0.466 34 D N 0.871 121.300 120.400 0.049 0.000 2.117 34 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 34 D C 1.883 178.223 176.300 0.067 0.000 0.987 34 D CA 0.926 54.963 54.000 0.063 0.000 0.829 34 D CB -0.601 40.253 40.800 0.090 0.000 0.961 34 D HN 0.375 nan 8.370 nan 0.000 0.460 35 L N 0.316 121.567 121.223 0.046 0.000 2.046 35 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 35 L C 2.229 179.207 176.870 0.180 0.000 1.077 35 L CA 1.440 56.305 54.840 0.042 0.000 0.747 35 L CB -0.402 41.504 42.059 -0.255 0.000 0.896 35 L HN -0.003 nan 8.230 nan 0.000 0.432 36 M N -1.458 118.157 119.600 0.025 0.000 2.108 36 M HA -0.277 4.203 4.480 -0.000 0.000 0.261 36 M C 2.143 178.516 176.300 0.123 0.000 1.066 36 M CA 1.846 57.142 55.300 -0.005 0.000 1.107 36 M CB -0.267 32.281 32.600 -0.086 0.000 1.356 36 M HN 0.271 nan 8.290 nan 0.000 0.406 37 Q N -0.107 119.747 119.800 0.089 0.000 2.424 37 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 37 Q C -0.002 176.042 176.000 0.074 0.000 0.933 37 Q CA 0.269 56.116 55.803 0.073 0.000 0.929 37 Q CB 0.151 28.909 28.738 0.035 0.000 1.037 37 Q HN 0.216 nan 8.270 nan 0.000 0.511 38 D N -0.246 120.209 120.400 0.092 0.000 2.348 38 D HA 0.074 4.714 4.640 -0.000 0.000 0.259 38 D C 0.704 176.953 176.300 -0.085 0.000 1.296 38 D CA 0.174 54.178 54.000 0.007 0.000 0.931 38 D CB 0.831 41.633 40.800 0.003 0.000 1.067 38 D HN 0.215 nan 8.370 nan 0.000 0.503 39 A N 4.531 127.311 122.820 -0.066 0.000 1.917 39 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 39 A C 1.809 179.297 177.584 -0.161 0.000 1.182 39 A CA 1.495 53.478 52.037 -0.090 0.000 0.633 39 A CB -0.285 18.685 19.000 -0.050 0.000 0.819 39 A HN 0.624 nan 8.150 nan 0.000 0.448 40 D N -0.706 119.602 120.400 -0.155 0.000 2.228 40 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 40 D C 1.979 178.088 176.300 -0.319 0.000 0.988 40 D CA 0.811 54.701 54.000 -0.184 0.000 0.864 40 D CB -0.269 40.451 40.800 -0.133 0.000 0.928 40 D HN 0.205 nan 8.370 nan 0.000 0.469 41 R N 0.567 120.777 120.500 -0.483 0.000 2.115 41 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 41 R C 0.297 175.950 176.300 -1.079 0.000 1.111 41 R CA 0.553 56.087 56.100 -0.944 0.000 0.976 41 R CB -0.522 28.953 30.300 -1.376 0.000 0.870 41 R HN 0.078 nan 8.270 nan 0.000 0.445 42 D N -1.615 118.362 120.400 -0.705 0.000 2.873 42 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 42 D C -1.275 174.870 176.300 -0.258 0.000 1.122 42 D CA 0.330 54.104 54.000 -0.376 0.000 0.758 42 D CB -1.392 39.235 40.800 -0.289 0.000 1.094 42 D HN 0.214 nan 8.370 nan 0.000 0.434 43 W N 0.369 121.639 121.300 -0.050 0.000 2.381 43 W HA 0.248 4.908 4.660 0.000 0.000 0.321 43 W C 1.892 178.434 176.519 0.039 0.000 1.407 43 W CA -0.826 56.501 57.345 -0.030 0.000 1.274 43 W CB 0.289 29.707 29.460 -0.070 0.000 1.310 43 W HN 0.195 nan 8.180 nan 0.000 0.551 44 H N 2.071 121.278 119.070 0.228 0.000 2.403 44 H HA 0.133 4.689 4.556 -0.000 0.000 0.298 44 H C 0.581 175.972 175.328 0.105 0.000 1.059 44 H CA 1.480 57.611 56.048 0.138 0.000 1.363 44 H CB 0.336 30.174 29.762 0.127 0.000 1.410 44 H HN 0.074 nan 8.280 nan 0.000 0.528 45 R N -0.107 120.402 120.500 0.014 0.000 2.740 45 R HA 0.390 4.731 4.340 -0.000 0.000 0.273 45 R C -1.224 175.036 176.300 -0.067 0.000 0.998 45 R CA -0.818 55.218 56.100 -0.107 0.000 0.900 45 R CB 1.559 31.761 30.300 -0.163 0.000 1.223 45 R HN 0.143 nan 8.270 nan 0.000 0.466 46 I N 1.060 121.552 120.570 -0.131 0.000 2.474 46 I HA 0.453 4.623 4.170 -0.000 0.000 0.294 46 I C -0.360 175.627 176.117 -0.216 0.000 1.005 46 I CA -0.978 60.182 61.300 -0.232 0.000 1.113 46 I CB 2.241 40.082 38.000 -0.265 0.000 1.289 46 I HN 0.024 nan 8.210 nan 0.000 0.436 47 V N 6.338 126.100 119.914 -0.254 0.000 2.540 47 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 47 V C -0.291 175.634 176.094 -0.282 0.000 1.035 47 V CA -0.738 61.383 62.300 -0.299 0.000 0.873 47 V CB 2.197 33.835 31.823 -0.309 0.000 0.992 47 V HN 0.505 nan 8.190 nan 0.000 0.428 48 V N 2.135 121.883 119.914 -0.276 0.000 2.630 48 V HA 0.949 5.069 4.120 -0.000 0.000 0.305 48 V C 0.022 175.969 176.094 -0.245 0.000 1.046 48 V CA -0.260 61.898 62.300 -0.237 0.000 0.934 48 V CB 1.756 33.457 31.823 -0.203 0.000 1.003 48 V HN 0.976 nan 8.190 nan 0.000 0.451 49 T N 2.330 116.758 114.554 -0.210 0.000 2.885 49 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 49 T C -0.447 174.162 174.700 -0.151 0.000 1.019 49 T CA -0.881 61.098 62.100 -0.203 0.000 1.010 49 T CB 1.749 70.502 68.868 -0.191 0.000 1.022 49 T HN 0.915 nan 8.240 nan 0.000 0.466 50 R N 1.645 122.060 120.500 -0.142 0.000 2.561 50 R HA 0.378 4.718 4.340 -0.000 0.000 0.297 50 R C -1.325 174.976 176.300 0.002 0.000 0.969 50 R CA -0.909 55.168 56.100 -0.039 0.000 0.879 50 R CB 1.722 32.000 30.300 -0.037 0.000 1.178 50 R HN 0.690 nan 8.270 nan 0.000 0.445 51 D N 1.683 122.118 120.400 0.060 0.000 2.417 51 D HA -0.019 4.621 4.640 -0.000 0.000 0.250 51 D C -0.849 175.428 176.300 -0.038 0.000 1.166 51 D CA 0.676 54.649 54.000 -0.045 0.000 0.881 51 D CB 0.596 41.484 40.800 0.146 0.000 1.164 51 D HN 0.430 nan 8.370 nan 0.000 0.467 52 W N 6.697 127.700 121.300 -0.496 0.000 2.162 52 W HA 0.103 4.763 4.660 -0.000 0.000 0.292 52 W C -1.185 175.175 176.519 -0.266 0.000 0.998 52 W CA -0.445 56.735 57.345 -0.276 0.000 1.570 52 W CB 0.281 29.666 29.460 -0.125 0.000 1.644 52 W HN 0.458 nan 8.180 nan 0.000 0.360 53 H N 3.169 122.063 119.070 -0.292 0.000 2.483 53 H HA 0.404 4.960 4.556 -0.000 0.000 0.338 53 H C -1.945 173.173 175.328 -0.350 0.000 1.152 53 H CA -1.826 54.002 56.048 -0.366 0.000 1.264 53 H CB 1.334 30.860 29.762 -0.394 0.000 1.510 53 H HN 0.064 nan 8.280 nan 0.000 0.530 54 P HA 0.010 nan 4.420 nan 0.000 0.276 54 P C 0.770 178.034 177.300 -0.062 0.000 1.252 54 P CA -0.276 62.715 63.100 -0.182 0.000 0.802 54 P CB 0.981 32.545 31.700 -0.226 0.000 1.035 55 S N 1.666 117.353 115.700 -0.022 0.000 2.419 55 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 55 S C 1.603 176.250 174.600 0.079 0.000 1.016 55 S CA 0.837 59.094 58.200 0.095 0.000 0.974 55 S CB -0.724 62.497 63.200 0.035 0.000 0.786 55 S HN 0.396 nan 8.310 nan 0.000 0.492 56 R N 0.511 120.983 120.500 -0.047 0.000 2.319 56 R HA 0.198 4.538 4.340 -0.000 0.000 0.204 56 R C 0.575 176.753 176.300 -0.203 0.000 0.954 56 R CA -0.132 55.913 56.100 -0.092 0.000 1.066 56 R CB -0.241 30.000 30.300 -0.098 0.000 0.991 56 R HN 0.583 nan 8.270 nan 0.000 0.486 57 H N 0.687 119.465 119.070 -0.487 0.000 3.038 57 H HA -0.108 4.448 4.556 -0.000 0.000 0.338 57 H C 1.289 176.282 175.328 -0.559 0.000 1.041 57 H CA 0.864 56.502 56.048 -0.683 0.000 1.394 57 H CB 0.792 29.806 29.762 -1.247 0.000 1.357 57 H HN 0.161 nan 8.280 nan 0.000 0.600 58 I N 3.357 123.466 120.570 -0.768 0.000 2.916 58 I HA -0.228 3.942 4.170 -0.000 0.000 0.267 58 I C 1.728 177.864 176.117 0.031 0.000 1.263 58 I CA 1.312 62.451 61.300 -0.268 0.000 1.471 58 I CB -0.030 37.876 38.000 -0.157 0.000 1.089 58 I HN 0.509 nan 8.210 nan 0.000 0.468 59 S N -0.296 115.406 115.700 0.003 0.000 2.575 59 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 59 S C 0.337 175.189 174.600 0.421 0.000 0.966 59 S CA -0.430 57.959 58.200 0.316 0.000 0.911 59 S CB -0.255 63.231 63.200 0.477 0.000 0.780 59 S HN 0.120 nan 8.310 nan 0.000 0.514 60 F N 1.964 121.998 119.950 0.141 0.000 2.410 60 F HA 0.718 5.245 4.527 0.000 0.000 0.349 60 F C 1.425 177.270 175.800 0.075 0.000 1.117 60 F CA -2.116 55.932 58.000 0.079 0.000 1.104 60 F CB 0.602 39.606 39.000 0.007 0.000 1.122 60 F HN 0.141 nan 8.300 nan 0.000 0.483 61 A N 3.428 126.360 122.820 0.187 0.000 2.024 61 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 61 A C 2.269 179.930 177.584 0.129 0.000 1.164 61 A CA 1.477 53.555 52.037 0.068 0.000 0.643 61 A CB -0.644 18.334 19.000 -0.036 0.000 0.806 61 A HN 0.760 nan 8.150 nan 0.000 0.451 62 K N -0.217 120.265 120.400 0.136 0.000 2.442 62 K HA -0.118 4.202 4.320 -0.000 0.000 0.198 62 K C 0.095 176.750 176.600 0.091 0.000 1.044 62 K CA 1.135 57.479 56.287 0.095 0.000 0.948 62 K CB -0.133 32.410 32.500 0.070 0.000 0.762 62 K HN 0.417 nan 8.250 nan 0.000 0.472 63 N N 0.744 119.520 118.700 0.126 0.000 2.279 63 N HA 0.040 4.780 4.740 -0.000 0.000 0.226 63 N C -1.124 174.236 175.510 -0.249 0.000 1.126 63 N CA 0.123 53.152 53.050 -0.036 0.000 0.846 63 N CB 0.527 38.965 38.487 -0.082 0.000 1.050 63 N HN 0.172 nan 8.380 nan 0.000 0.502 64 H N -0.569 118.472 119.070 -0.049 0.000 2.924 64 H HA 0.241 4.797 4.556 0.000 0.000 0.333 64 H C -0.461 174.856 175.328 -0.019 0.000 0.979 64 H CA -0.736 55.279 56.048 -0.055 0.000 1.326 64 H CB 1.318 31.004 29.762 -0.127 0.000 1.600 64 H HN -0.220 nan 8.280 nan 0.000 0.520 65 K N 2.281 122.722 120.400 0.068 0.000 2.489 65 K HA -0.020 4.300 4.320 -0.000 0.000 0.278 65 K C -0.167 176.476 176.600 0.071 0.000 1.000 65 K CA 0.316 56.634 56.287 0.052 0.000 1.012 65 K CB 0.131 32.650 32.500 0.032 0.000 0.903 65 K HN 0.697 nan 8.250 nan 0.000 0.485 66 D N 2.626 123.057 120.400 0.050 0.000 2.686 66 D HA -0.222 4.418 4.640 -0.000 0.000 0.235 66 D C -0.888 175.443 176.300 0.052 0.000 1.160 66 D CA 1.130 55.157 54.000 0.045 0.000 0.645 66 D CB -0.537 40.288 40.800 0.041 0.000 1.039 66 D HN 0.486 nan 8.370 nan 0.000 0.423 67 K N 0.424 120.854 120.400 0.050 0.000 2.535 67 K HA 0.298 4.618 4.320 -0.000 0.000 0.251 67 K C -0.279 176.325 176.600 0.005 0.000 0.942 67 K CA -0.763 55.540 56.287 0.026 0.000 0.798 67 K CB 2.508 35.018 32.500 0.017 0.000 1.267 67 K HN -0.144 nan 8.250 nan 0.000 0.434 68 E N 1.827 122.020 120.200 -0.010 0.000 2.221 68 E HA 0.403 4.753 4.350 -0.000 0.000 0.268 68 E C -2.584 173.984 176.600 -0.052 0.000 0.933 68 E CA -2.596 53.798 56.400 -0.010 0.000 0.809 68 E CB 0.936 30.646 29.700 0.017 0.000 1.190 68 E HN 0.218 nan 8.360 nan 0.000 0.406 69 P HA -0.082 nan 4.420 nan 0.000 0.264 69 P C -0.601 176.587 177.300 -0.188 0.000 1.179 69 P CA 0.838 63.781 63.100 -0.262 0.000 0.763 69 P CB -0.026 31.496 31.700 -0.297 0.000 0.806 70 Y N -1.220 118.986 120.300 -0.158 0.000 4.936 70 Y HA -0.295 4.255 4.550 0.000 0.000 0.260 70 Y C 1.117 176.904 175.900 -0.189 0.000 0.928 70 Y CA 0.708 58.669 58.100 -0.232 0.000 1.869 70 Y CB -2.476 35.907 38.460 -0.129 0.000 1.344 70 Y HN 0.407 nan 8.280 nan 0.000 0.521 71 S N -0.312 115.354 115.700 -0.057 0.000 2.596 71 S HA 0.400 4.870 4.470 -0.000 0.000 0.260 71 S C 0.367 174.913 174.600 -0.089 0.000 1.336 71 S CA -0.061 58.108 58.200 -0.051 0.000 0.993 71 S CB 1.910 65.086 63.200 -0.040 0.000 0.923 71 S HN 0.291 nan 8.310 nan 0.000 0.567 72 T N 0.753 115.278 114.554 -0.049 0.000 2.909 72 T HA 0.493 4.843 4.350 -0.000 0.000 0.286 72 T C -1.473 173.219 174.700 -0.013 0.000 1.002 72 T CA -0.378 61.694 62.100 -0.046 0.000 1.074 72 T CB 0.085 68.933 68.868 -0.033 0.000 0.984 72 T HN 0.597 nan 8.240 nan 0.000 0.495 73 Y N 1.556 121.717 120.300 -0.232 0.000 2.534 73 Y HA 0.468 5.018 4.550 -0.000 0.000 0.345 73 Y C -0.516 175.197 175.900 -0.312 0.000 1.031 73 Y CA -0.738 57.175 58.100 -0.311 0.000 1.022 73 Y CB 2.074 40.231 38.460 -0.505 0.000 1.292 73 Y HN 0.568 nan 8.280 nan 0.000 0.459 74 T N 5.594 119.567 114.554 -0.968 0.000 2.753 74 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 74 T C -1.034 173.318 174.700 -0.580 0.000 0.981 74 T CA -0.109 61.621 62.100 -0.617 0.000 0.956 74 T CB -0.422 68.209 68.868 -0.395 0.000 0.936 74 T HN 0.435 nan 8.240 nan 0.000 0.463 75 Y N 2.255 122.541 120.300 -0.024 0.000 2.304 75 Y HA 0.274 4.824 4.550 -0.000 0.000 0.328 75 Y C 0.906 176.979 175.900 0.288 0.000 1.123 75 Y CA -0.778 57.502 58.100 0.300 0.000 1.218 75 Y CB 0.734 39.420 38.460 0.378 0.000 1.207 75 Y HN 0.622 nan 8.280 nan 0.000 0.495 76 H N 0.557 119.923 119.070 0.493 0.000 2.459 76 H HA 0.153 4.709 4.556 0.000 0.000 0.332 76 H C -0.197 175.062 175.328 -0.114 0.000 1.094 76 H CA -0.631 55.551 56.048 0.225 0.000 1.224 76 H CB 1.515 31.341 29.762 0.107 0.000 1.449 76 H HN 0.534 nan 8.280 nan 0.000 0.484 77 S N 4.559 119.940 115.700 -0.532 0.000 2.626 77 S HA -0.032 4.438 4.470 -0.000 0.000 0.303 77 S C -1.223 173.071 174.600 -0.510 0.000 1.256 77 S CA -0.974 56.482 58.200 -1.240 0.000 1.069 77 S CB 0.415 63.188 63.200 -0.711 0.000 0.807 77 S HN 0.603 nan 8.310 nan 0.000 0.500 78 P HA -0.038 nan 4.420 nan 0.000 0.229 78 P C 0.355 177.576 177.300 -0.132 0.000 1.160 78 P CA 0.260 63.250 63.100 -0.183 0.000 0.777 78 P CB -0.034 31.596 31.700 -0.116 0.000 0.814 79 R N 2.167 122.583 120.500 -0.139 0.000 2.538 79 R HA 0.086 4.426 4.340 -0.000 0.000 0.282 79 R C -2.173 174.035 176.300 -0.154 0.000 1.009 79 R CA -1.084 54.862 56.100 -0.257 0.000 1.063 79 R CB -0.792 29.247 30.300 -0.435 0.000 0.945 79 R HN 0.040 nan 8.270 nan 0.000 0.414 80 P HA 0.113 nan 4.420 nan 0.000 0.267 80 P C 0.240 177.495 177.300 -0.076 0.000 1.205 80 P CA 0.764 63.810 63.100 -0.090 0.000 0.765 80 P CB 1.098 32.748 31.700 -0.083 0.000 0.828 81 G N 1.994 110.765 108.800 -0.048 0.000 2.212 81 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.266 81 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.266 81 G C 0.098 174.987 174.900 -0.019 0.000 0.978 81 G CA 0.204 45.286 45.100 -0.030 0.000 0.632 81 G HN 0.644 nan 8.290 nan 0.000 0.537 82 D N 0.914 121.297 120.400 -0.028 0.000 2.232 82 D HA 0.510 5.150 4.640 -0.000 0.000 0.242 82 D C 0.852 177.156 176.300 0.007 0.000 1.093 82 D CA -0.185 53.815 54.000 -0.000 0.000 0.845 82 D CB 0.996 41.804 40.800 0.014 0.000 1.124 82 D HN 0.201 nan 8.370 nan 0.000 0.467 83 D N 0.402 120.826 120.400 0.040 0.000 2.469 83 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 83 D C 0.292 176.639 176.300 0.079 0.000 1.135 83 D CA -0.244 53.806 54.000 0.083 0.000 0.834 83 D CB -0.522 40.334 40.800 0.094 0.000 1.009 83 D HN 0.227 nan 8.370 nan 0.000 0.507 84 S N 0.574 116.319 115.700 0.074 0.000 2.560 84 S HA 0.347 4.817 4.470 -0.000 0.000 0.276 84 S C 0.592 175.291 174.600 0.165 0.000 1.350 84 S CA -0.074 58.194 58.200 0.113 0.000 1.024 84 S CB 0.453 63.750 63.200 0.161 0.000 0.864 84 S HN 0.425 nan 8.310 nan 0.000 0.536 85 T N -0.860 113.799 114.554 0.175 0.000 2.901 85 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 85 T C -1.121 173.697 174.700 0.196 0.000 1.084 85 T CA -0.984 61.219 62.100 0.173 0.000 1.008 85 T CB 1.536 70.316 68.868 -0.146 0.000 1.170 85 T HN 0.739 nan 8.240 nan 0.000 0.509 86 Q N 0.111 120.005 119.800 0.157 0.000 2.315 86 Q HA 0.407 4.747 4.340 -0.000 0.000 0.273 86 Q C -1.500 174.538 176.000 0.064 0.000 1.053 86 Q CA -0.791 55.017 55.803 0.008 0.000 0.817 86 Q CB 2.986 31.564 28.738 -0.266 0.000 1.326 86 Q HN 0.754 nan 8.270 nan 0.000 0.423 87 E N 0.598 120.816 120.200 0.031 0.000 2.257 87 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 87 E C -0.537 176.120 176.600 0.096 0.000 1.049 87 E CA 0.337 56.747 56.400 0.017 0.000 0.876 87 E CB 0.756 30.461 29.700 0.008 0.000 1.035 87 E HN 0.674 nan 8.360 nan 0.000 0.419 88 G N 3.045 111.862 108.800 0.029 0.000 3.013 88 G HA2 0.622 4.582 3.960 -0.000 0.000 0.278 88 G HA3 0.622 4.582 3.960 -0.000 0.000 0.278 88 G C -1.157 173.757 174.900 0.024 0.000 1.353 88 G CA -0.566 44.614 45.100 0.132 0.000 1.043 88 G HN 0.434 nan 8.290 nan 0.000 0.523 89 I N 1.061 121.649 120.570 0.030 0.000 2.468 89 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 89 I C 0.065 175.907 176.117 -0.458 0.000 1.039 89 I CA -0.614 60.535 61.300 -0.250 0.000 1.074 89 I CB 1.183 38.936 38.000 -0.412 0.000 1.228 89 I HN 0.286 nan 8.210 nan 0.000 0.436 90 L N 5.063 126.043 121.223 -0.406 0.000 2.461 90 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 90 L C -0.561 176.001 176.870 -0.512 0.000 1.197 90 L CA 0.118 54.747 54.840 -0.353 0.000 0.836 90 L CB 0.517 42.376 42.059 -0.334 0.000 1.105 90 L HN 0.484 nan 8.230 nan 0.000 0.477 91 W N 1.628 122.924 121.300 -0.006 0.000 2.820 91 W HA 0.453 5.113 4.660 -0.000 0.000 0.350 91 W C -2.028 174.393 176.519 -0.164 0.000 1.116 91 W CA -1.707 55.571 57.345 -0.111 0.000 1.146 91 W CB 0.630 30.181 29.460 0.151 0.000 1.433 91 W HN 0.229 nan 8.180 nan 0.000 0.561 92 P HA 0.042 nan 4.420 nan 0.000 0.272 92 P C -0.350 176.844 177.300 -0.178 0.000 1.230 92 P CA -0.052 63.000 63.100 -0.081 0.000 0.788 92 P CB 0.686 32.343 31.700 -0.071 0.000 0.949 93 V N 4.292 123.903 119.914 -0.504 0.000 2.557 93 V HA 0.016 4.136 4.120 -0.000 0.000 0.301 93 V C 0.834 176.507 176.094 -0.702 0.000 1.026 93 V CA 0.972 62.565 62.300 -1.178 0.000 1.137 93 V CB -1.216 30.182 31.823 -0.708 0.000 0.917 93 V HN 0.797 nan 8.190 nan 0.000 0.484 94 H N 1.979 120.559 119.070 -0.817 0.000 3.046 94 H HA 0.250 4.806 4.556 0.000 0.000 0.361 94 H C 0.004 175.223 175.328 -0.182 0.000 1.235 94 H CA -0.792 55.010 56.048 -0.409 0.000 1.146 94 H CB 0.917 30.416 29.762 -0.438 0.000 1.859 94 H HN 0.659 nan 8.280 nan 0.000 0.548 95 C N 1.139 120.346 119.300 -0.156 0.000 4.114 95 C HA -0.153 4.307 4.460 -0.000 0.000 0.300 95 C C 0.992 175.882 174.990 -0.167 0.000 1.423 95 C CA 0.254 59.189 59.018 -0.139 0.000 2.034 95 C CB -3.363 24.343 27.740 -0.058 0.000 1.299 95 C HN 0.530 nan 8.230 nan 0.000 0.727 96 V N 2.119 121.941 119.914 -0.153 0.000 2.599 96 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 96 V C 1.155 176.988 176.094 -0.434 0.000 1.034 96 V CA 0.397 62.592 62.300 -0.177 0.000 1.115 96 V CB 0.654 32.420 31.823 -0.094 0.000 0.934 96 V HN 0.692 nan 8.190 nan 0.000 0.485 97 K N 5.531 125.504 120.400 -0.711 0.000 2.524 97 K HA 0.009 4.329 4.320 -0.000 0.000 0.279 97 K C 0.487 176.666 176.600 -0.701 0.000 0.993 97 K CA 0.138 55.609 56.287 -1.359 0.000 1.030 97 K CB -0.079 31.603 32.500 -1.363 0.000 0.891 97 K HN 0.705 nan 8.250 nan 0.000 0.488 98 N N -0.167 118.170 118.700 -0.606 0.000 2.741 98 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 98 N C -0.776 174.690 175.510 -0.073 0.000 1.115 98 N CA 1.740 54.717 53.050 -0.121 0.000 0.724 98 N CB -1.706 36.767 38.487 -0.023 0.000 1.090 98 N HN 0.980 nan 8.380 nan 0.000 0.558 99 T N -5.174 109.315 114.554 -0.108 0.000 2.912 99 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 99 T C 0.918 175.653 174.700 0.058 0.000 1.030 99 T CA -0.378 61.719 62.100 -0.005 0.000 1.020 99 T CB 2.138 70.991 68.868 -0.024 0.000 1.056 99 T HN 0.260 nan 8.240 nan 0.000 0.480 100 W N 2.746 124.021 121.300 -0.042 0.000 2.280 100 W HA -0.163 4.497 4.660 -0.000 0.000 0.332 100 W C 2.195 178.696 176.519 -0.030 0.000 1.300 100 W CA 2.745 60.075 57.345 -0.025 0.000 1.274 100 W CB -1.033 28.410 29.460 -0.029 0.000 1.141 100 W HN 0.939 nan 8.180 nan 0.000 0.474 101 G N -0.488 108.337 108.800 0.042 0.000 2.503 101 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.221 101 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.221 101 G C 1.549 176.266 174.900 -0.306 0.000 1.131 101 G CA 2.088 47.036 45.100 -0.253 0.000 0.756 101 G HN 0.502 nan 8.290 nan 0.000 0.572 102 S N -0.298 115.295 115.700 -0.179 0.000 2.522 102 S HA 0.106 4.576 4.470 -0.000 0.000 0.227 102 S C 1.067 175.678 174.600 0.019 0.000 0.986 102 S CA 0.063 58.213 58.200 -0.084 0.000 0.929 102 S CB -0.113 62.986 63.200 -0.169 0.000 0.769 102 S HN 0.559 nan 8.310 nan 0.000 0.529 103 Q N 1.112 120.848 119.800 -0.107 0.000 2.337 103 Q HA 0.356 4.696 4.340 -0.000 0.000 0.270 103 Q C -0.465 175.448 176.000 -0.146 0.000 1.002 103 Q CA -0.167 55.579 55.803 -0.095 0.000 0.888 103 Q CB 0.582 29.218 28.738 -0.170 0.000 1.222 103 Q HN 0.440 nan 8.270 nan 0.000 0.400 104 L N 2.115 123.287 121.223 -0.085 0.000 2.483 104 L HA 0.033 4.373 4.340 -0.000 0.000 0.276 104 L C 0.172 176.971 176.870 -0.118 0.000 1.213 104 L CA -0.517 54.267 54.840 -0.094 0.000 0.843 104 L CB 0.167 42.173 42.059 -0.087 0.000 1.107 104 L HN 0.446 nan 8.230 nan 0.000 0.487 105 V N -0.888 118.962 119.914 -0.106 0.000 2.673 105 V HA -0.021 4.099 4.120 -0.000 0.000 0.303 105 V C 0.811 176.871 176.094 -0.057 0.000 1.046 105 V CA -0.471 61.775 62.300 -0.090 0.000 1.126 105 V CB 0.411 32.201 31.823 -0.055 0.000 0.934 105 V HN 0.730 nan 8.190 nan 0.000 0.487 106 D N 2.516 122.894 120.400 -0.036 0.000 2.170 106 D HA -0.274 4.366 4.640 -0.000 0.000 0.193 106 D C 1.827 178.114 176.300 -0.022 0.000 1.004 106 D CA 2.322 56.311 54.000 -0.018 0.000 0.860 106 D CB -0.120 40.687 40.800 0.012 0.000 0.931 106 D HN 0.944 nan 8.370 nan 0.000 0.448 107 Q N 0.078 119.868 119.800 -0.017 0.000 2.050 107 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 107 Q C 1.999 177.978 176.000 -0.034 0.000 0.980 107 Q CA 1.241 57.033 55.803 -0.018 0.000 0.840 107 Q CB -0.162 28.571 28.738 -0.007 0.000 0.898 107 Q HN 0.242 nan 8.270 nan 0.000 0.424 108 I N 0.041 120.585 120.570 -0.044 0.000 2.286 108 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 108 I C 2.243 178.315 176.117 -0.075 0.000 1.104 108 I CA 1.022 62.284 61.300 -0.063 0.000 1.397 108 I CB -1.159 36.799 38.000 -0.070 0.000 1.072 108 I HN 0.416 nan 8.210 nan 0.000 0.417 109 M N 1.926 121.484 119.600 -0.069 0.000 2.088 109 M HA -0.303 4.177 4.480 -0.000 0.000 0.256 109 M C 1.867 178.124 176.300 -0.070 0.000 1.071 109 M CA 2.175 57.432 55.300 -0.071 0.000 1.097 109 M CB -0.924 31.642 32.600 -0.056 0.000 1.315 109 M HN 0.236 nan 8.290 nan 0.000 0.406 110 D N -1.070 119.296 120.400 -0.057 0.000 2.117 110 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 110 D C 2.050 178.304 176.300 -0.077 0.000 0.987 110 D CA 1.536 55.502 54.000 -0.057 0.000 0.829 110 D CB -0.236 40.540 40.800 -0.040 0.000 0.961 110 D HN 0.611 nan 8.370 nan 0.000 0.460 111 Q N -0.384 119.371 119.800 -0.075 0.000 2.084 111 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 111 Q C 2.293 178.224 176.000 -0.114 0.000 0.978 111 Q CA 1.041 56.792 55.803 -0.085 0.000 0.844 111 Q CB 0.045 28.739 28.738 -0.073 0.000 0.898 111 Q HN 0.248 nan 8.270 nan 0.000 0.426 112 V N -0.014 119.830 119.914 -0.117 0.000 2.295 112 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 112 V C 2.346 178.348 176.094 -0.153 0.000 1.049 112 V CA 1.459 63.679 62.300 -0.134 0.000 1.024 112 V CB -0.461 31.282 31.823 -0.134 0.000 0.648 112 V HN 0.190 nan 8.190 nan 0.000 0.447 113 V N 0.790 120.619 119.914 -0.142 0.000 2.255 113 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 113 V C 2.819 178.741 176.094 -0.287 0.000 1.051 113 V CA 2.769 64.974 62.300 -0.158 0.000 1.018 113 V CB -1.232 30.529 31.823 -0.104 0.000 0.641 113 V HN 0.834 nan 8.190 nan 0.000 0.445 114 T N -2.005 112.401 114.554 -0.247 0.000 2.951 114 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 114 T C 1.493 175.936 174.700 -0.428 0.000 1.073 114 T CA 1.085 63.004 62.100 -0.301 0.000 1.134 114 T CB -0.236 68.538 68.868 -0.156 0.000 0.884 114 T HN 0.455 nan 8.240 nan 0.000 0.479 115 K N 0.245 120.457 120.400 -0.313 0.000 2.410 115 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 115 K C -0.640 175.872 176.600 -0.146 0.000 1.023 115 K CA -0.271 55.894 56.287 -0.204 0.000 1.149 115 K CB -0.074 32.365 32.500 -0.101 0.000 0.859 115 K HN 0.601 nan 8.250 nan 0.000 0.514 116 H N 0.412 119.447 119.070 -0.058 0.000 2.385 116 H HA -0.184 4.372 4.556 0.000 0.000 0.319 116 H C -0.500 174.773 175.328 -0.091 0.000 0.985 116 H CA 0.288 56.296 56.048 -0.067 0.000 1.067 116 H CB -1.813 27.921 29.762 -0.047 0.000 1.610 116 H HN 0.242 nan 8.280 nan 0.000 0.361 117 I N 0.944 121.476 120.570 -0.064 0.000 2.385 117 I HA 0.114 4.284 4.170 -0.000 0.000 0.294 117 I C 0.796 176.804 176.117 -0.183 0.000 0.988 117 I CA -0.988 60.239 61.300 -0.122 0.000 1.265 117 I CB 1.059 38.970 38.000 -0.150 0.000 1.388 117 I HN 0.185 nan 8.210 nan 0.000 0.480 118 K N 6.848 127.079 120.400 -0.281 0.000 2.453 118 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 118 K C -0.794 175.568 176.600 -0.396 0.000 1.045 118 K CA 0.521 56.541 56.287 -0.444 0.000 1.059 118 K CB -0.021 31.895 32.500 -0.974 0.000 0.901 118 K HN 0.385 nan 8.250 nan 0.000 0.475 119 I N 4.354 124.718 120.570 -0.344 0.000 2.440 119 I HA 0.236 4.406 4.170 -0.000 0.000 0.294 119 I C -0.429 175.469 176.117 -0.365 0.000 0.995 119 I CA -1.128 59.969 61.300 -0.337 0.000 1.306 119 I CB 1.612 39.413 38.000 -0.332 0.000 1.407 119 I HN 0.185 nan 8.210 nan 0.000 0.501 120 V N 5.022 124.729 119.914 -0.345 0.000 2.483 120 V HA 0.307 4.427 4.120 -0.000 0.000 0.297 120 V C -0.641 175.275 176.094 -0.297 0.000 1.027 120 V CA -0.704 61.404 62.300 -0.320 0.000 0.855 120 V CB 1.871 33.503 31.823 -0.318 0.000 0.995 120 V HN 0.620 nan 8.190 nan 0.000 0.424 121 D N 4.463 124.682 120.400 -0.302 0.000 2.193 121 D HA 0.585 5.225 4.640 -0.000 0.000 0.249 121 D C -0.185 175.994 176.300 -0.201 0.000 1.034 121 D CA -0.293 53.545 54.000 -0.270 0.000 0.902 121 D CB 2.025 42.594 40.800 -0.385 0.000 1.182 121 D HN 0.683 nan 8.370 nan 0.000 0.436 122 K N -1.450 118.817 120.400 -0.223 0.000 2.509 122 K HA 0.606 4.926 4.320 -0.000 0.000 0.266 122 K C 0.390 176.609 176.600 -0.635 0.000 0.987 122 K CA -1.062 54.924 56.287 -0.501 0.000 0.868 122 K CB 1.948 34.236 32.500 -0.353 0.000 1.421 122 K HN 0.414 nan 8.250 nan 0.000 0.444 123 G N 0.770 108.743 108.800 -1.378 0.000 2.136 123 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 123 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 123 G C 0.089 174.971 174.900 -0.030 0.000 0.989 123 G CA 0.426 45.222 45.100 -0.507 0.000 0.682 123 G HN 0.649 nan 8.290 nan 0.000 0.522 124 F N 0.531 120.387 119.950 -0.158 0.000 2.163 124 F HA 0.365 4.892 4.527 -0.000 0.000 0.297 124 F C 1.568 177.492 175.800 0.207 0.000 1.094 124 F CA 0.688 58.748 58.000 0.100 0.000 1.290 124 F CB 0.062 39.138 39.000 0.128 0.000 1.017 124 F HN 0.140 nan 8.300 nan 0.000 0.483 125 L N 1.399 122.846 121.223 0.373 0.000 2.410 125 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 125 L C 1.563 178.485 176.870 0.087 0.000 1.144 125 L CA -0.183 54.758 54.840 0.167 0.000 0.863 125 L CB 0.795 42.933 42.059 0.132 0.000 1.140 125 L HN 0.079 nan 8.230 nan 0.000 0.463 126 T N 0.103 114.613 114.554 -0.075 0.000 2.849 126 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 126 T C 1.176 175.683 174.700 -0.322 0.000 1.066 126 T CA 1.591 63.585 62.100 -0.177 0.000 1.130 126 T CB -0.224 68.542 68.868 -0.170 0.000 0.864 126 T HN 0.778 nan 8.240 nan 0.000 0.481 127 D N 1.015 121.305 120.400 -0.184 0.000 2.369 127 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 127 D C 0.687 176.920 176.300 -0.112 0.000 1.077 127 D CA -0.294 53.621 54.000 -0.141 0.000 0.842 127 D CB 0.133 40.895 40.800 -0.062 0.000 0.947 127 D HN 0.509 nan 8.370 nan 0.000 0.509 128 R N -0.777 119.630 120.500 -0.155 0.000 2.643 128 R HA 0.498 4.838 4.340 -0.000 0.000 0.269 128 R C -1.368 174.918 176.300 -0.023 0.000 1.037 128 R CA -0.827 55.215 56.100 -0.096 0.000 0.894 128 R CB 1.206 31.524 30.300 0.030 0.000 1.238 128 R HN -0.181 nan 8.270 nan 0.000 0.459 129 E N 1.588 121.673 120.200 -0.191 0.000 2.343 129 E HA 0.293 4.643 4.350 -0.000 0.000 0.269 129 E C -1.520 175.068 176.600 -0.020 0.000 1.047 129 E CA -0.250 56.139 56.400 -0.018 0.000 0.874 129 E CB 0.622 30.159 29.700 -0.272 0.000 1.033 129 E HN 0.431 nan 8.360 nan 0.000 0.409 130 Y N 3.347 123.578 120.300 -0.116 0.000 2.425 130 Y HA 0.321 4.871 4.550 -0.000 0.000 0.344 130 Y C -0.286 175.467 175.900 -0.245 0.000 0.969 130 Y CA -0.919 57.114 58.100 -0.111 0.000 1.052 130 Y CB 0.750 39.239 38.460 0.048 0.000 1.215 130 Y HN 0.567 nan 8.280 nan 0.000 0.451 131 Y N -0.212 120.234 120.300 0.244 0.000 2.422 131 Y HA 0.108 4.658 4.550 0.000 0.000 0.291 131 Y C 1.533 177.489 175.900 0.094 0.000 1.144 131 Y CA 0.264 58.464 58.100 0.166 0.000 1.208 131 Y CB -0.134 38.434 38.460 0.180 0.000 1.195 131 Y HN 0.508 nan 8.280 nan 0.000 0.535 132 S N 0.669 116.489 115.700 0.199 0.000 2.549 132 S HA 0.291 4.761 4.470 -0.000 0.000 0.286 132 S C 1.335 175.984 174.600 0.081 0.000 1.314 132 S CA 0.166 58.410 58.200 0.073 0.000 1.062 132 S CB 0.876 63.966 63.200 -0.184 0.000 0.865 132 S HN 0.389 nan 8.310 nan 0.000 0.498 133 A N 4.526 127.371 122.820 0.041 0.000 2.209 133 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 133 A C 1.298 178.803 177.584 -0.131 0.000 1.158 133 A CA 0.670 52.657 52.037 -0.082 0.000 0.742 133 A CB -0.536 18.344 19.000 -0.199 0.000 0.790 133 A HN 0.853 nan 8.150 nan 0.000 0.472 134 F N -0.452 119.458 119.950 -0.068 0.000 2.270 134 F HA 0.143 4.670 4.527 -0.000 0.000 0.295 134 F C 1.191 177.069 175.800 0.130 0.000 1.087 134 F CA 1.287 59.288 58.000 0.001 0.000 1.365 134 F CB 0.024 39.026 39.000 0.004 0.000 1.056 134 F HN 0.609 nan 8.300 nan 0.000 0.506 135 H N -3.054 116.252 119.070 0.393 0.000 3.003 135 H HA 0.342 4.898 4.556 -0.000 0.000 0.327 135 H C -1.183 174.303 175.328 0.262 0.000 1.353 135 H CA -1.933 54.313 56.048 0.330 0.000 1.142 135 H CB -0.131 29.773 29.762 0.237 0.000 1.864 135 H HN -0.127 nan 8.280 nan 0.000 0.529 136 D N 0.423 120.947 120.400 0.207 0.000 2.349 136 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 136 D C 1.546 177.871 176.300 0.041 0.000 1.315 136 D CA 0.157 53.995 54.000 -0.270 0.000 0.937 136 D CB 0.599 41.074 40.800 -0.543 0.000 1.133 136 D HN 0.818 nan 8.370 nan 0.000 0.489 137 I N -4.444 115.996 120.570 -0.216 0.000 2.830 137 I HA 0.102 4.272 4.170 -0.000 0.000 0.263 137 I C 0.845 176.664 176.117 -0.497 0.000 1.230 137 I CA 0.147 61.258 61.300 -0.316 0.000 1.480 137 I CB -0.414 37.290 38.000 -0.494 0.000 1.095 137 I HN 0.267 nan 8.210 nan 0.000 0.455 138 W N 0.933 122.041 121.300 -0.320 0.000 3.211 138 W HA 0.276 4.936 4.660 0.000 0.000 0.292 138 W C 0.917 177.066 176.519 -0.616 0.000 1.268 138 W CA -0.273 56.675 57.345 -0.661 0.000 1.702 138 W CB -0.398 28.220 29.460 -1.403 0.000 1.092 138 W HN 0.163 nan 8.180 nan 0.000 0.643 139 N N -0.208 118.393 118.700 -0.166 0.000 2.735 139 N HA -0.254 4.486 4.740 -0.000 0.000 0.248 139 N C 0.084 175.655 175.510 0.102 0.000 1.083 139 N CA 0.989 53.895 53.050 -0.240 0.000 0.703 139 N CB -1.720 36.524 38.487 -0.405 0.000 1.005 139 N HN 0.271 nan 8.380 nan 0.000 0.550 140 F N -0.743 119.281 119.950 0.123 0.000 2.140 140 F HA 0.061 4.588 4.527 0.000 0.000 0.278 140 F C 1.499 177.376 175.800 0.129 0.000 1.121 140 F CA -0.052 58.014 58.000 0.111 0.000 1.139 140 F CB -0.286 38.782 39.000 0.114 0.000 1.062 140 F HN 0.136 nan 8.300 nan 0.000 0.501 141 H N 1.760 121.010 119.070 0.300 0.000 2.800 141 H HA 0.209 4.765 4.556 -0.000 0.000 0.291 141 H C -0.811 174.667 175.328 0.249 0.000 1.076 141 H CA -0.415 55.765 56.048 0.220 0.000 1.452 141 H CB 0.466 30.341 29.762 0.189 0.000 1.461 141 H HN -0.068 nan 8.280 nan 0.000 0.488 142 K N 2.091 122.498 120.400 0.012 0.000 2.090 142 K HA 0.282 4.602 4.320 -0.000 0.000 0.249 142 K C 0.156 176.838 176.600 0.137 0.000 0.995 142 K CA -0.564 55.824 56.287 0.168 0.000 0.914 142 K CB 1.145 33.727 32.500 0.135 0.000 1.057 142 K HN 0.753 nan 8.250 nan 0.000 0.462 143 T N -2.747 111.932 114.554 0.209 0.000 2.884 143 T HA 0.188 4.538 4.350 -0.000 0.000 0.277 143 T C 0.748 175.479 174.700 0.052 0.000 0.976 143 T CA -0.667 61.502 62.100 0.116 0.000 0.956 143 T CB 0.688 69.595 68.868 0.065 0.000 1.113 143 T HN 0.401 nan 8.240 nan 0.000 0.554 144 D N -0.366 120.032 120.400 -0.003 0.000 2.220 144 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 144 D C 1.758 178.067 176.300 0.014 0.000 1.001 144 D CA 1.216 55.212 54.000 -0.008 0.000 0.875 144 D CB -0.388 40.365 40.800 -0.080 0.000 0.921 144 D HN 0.542 nan 8.370 nan 0.000 0.454 145 M N 0.816 120.371 119.600 -0.074 0.000 2.163 145 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 145 M C 1.700 178.007 176.300 0.011 0.000 1.071 145 M CA 1.835 57.015 55.300 -0.199 0.000 1.093 145 M CB -0.767 31.435 32.600 -0.663 0.000 1.285 145 M HN -0.067 nan 8.290 nan 0.000 0.420 146 N N -0.373 118.448 118.700 0.202 0.000 2.120 146 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 146 N C 1.533 177.201 175.510 0.263 0.000 1.024 146 N CA 1.435 54.719 53.050 0.391 0.000 0.852 146 N CB -0.069 38.708 38.487 0.483 0.000 1.003 146 N HN 0.303 nan 8.380 nan 0.000 0.424 147 K N -0.309 120.200 120.400 0.181 0.000 2.032 147 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 147 K C 1.904 178.575 176.600 0.119 0.000 1.048 147 K CA 1.177 57.537 56.287 0.123 0.000 0.927 147 K CB -0.784 31.769 32.500 0.088 0.000 0.712 147 K HN 0.370 nan 8.250 nan 0.000 0.441 148 Y N 2.052 122.375 120.300 0.037 0.000 2.053 148 Y HA -0.263 4.287 4.550 -0.000 0.000 0.277 148 Y C 2.269 178.244 175.900 0.126 0.000 1.159 148 Y CA 1.656 59.797 58.100 0.068 0.000 1.125 148 Y CB -0.446 38.020 38.460 0.010 0.000 0.969 148 Y HN -0.056 nan 8.280 nan 0.000 0.492 149 L N -0.019 121.328 121.223 0.206 0.000 2.051 149 L HA -0.316 4.024 4.340 -0.000 0.000 0.214 149 L C 2.414 179.349 176.870 0.108 0.000 1.076 149 L CA 2.025 56.935 54.840 0.117 0.000 0.758 149 L CB -0.737 41.327 42.059 0.008 0.000 0.890 149 L HN 0.373 nan 8.230 nan 0.000 0.433 150 E N 0.080 120.356 120.200 0.126 0.000 2.051 150 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 150 E C 2.213 178.696 176.600 -0.195 0.000 0.991 150 E CA 1.291 57.711 56.400 0.034 0.000 0.799 150 E CB -0.040 29.691 29.700 0.052 0.000 0.748 150 E HN 0.315 nan 8.360 nan 0.000 0.449 151 K N 0.330 120.570 120.400 -0.267 0.000 2.113 151 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 151 K C 1.171 177.353 176.600 -0.695 0.000 1.047 151 K CA 1.428 57.411 56.287 -0.507 0.000 0.928 151 K CB -0.025 32.109 32.500 -0.610 0.000 0.716 151 K HN 0.271 nan 8.250 nan 0.000 0.446 152 H N -0.671 118.232 119.070 -0.279 0.000 2.507 152 H HA 0.061 4.617 4.556 0.000 0.000 0.294 152 H C -0.562 174.851 175.328 0.140 0.000 1.064 152 H CA 0.195 56.210 56.048 -0.056 0.000 1.138 152 H CB -0.009 29.668 29.762 -0.141 0.000 1.515 152 H HN 0.395 nan 8.280 nan 0.000 0.547 153 H N -0.491 118.649 119.070 0.117 0.000 2.713 153 H HA -0.144 4.412 4.556 -0.000 0.000 0.311 153 H C -0.021 175.408 175.328 0.168 0.000 1.175 153 H CA 0.792 56.908 56.048 0.114 0.000 1.143 153 H CB -2.021 27.770 29.762 0.048 0.000 1.434 153 H HN 0.225 nan 8.280 nan 0.000 0.418 154 T N 1.014 115.741 114.554 0.288 0.000 2.888 154 T HA 0.095 4.445 4.350 -0.000 0.000 0.301 154 T C 1.279 176.204 174.700 0.375 0.000 1.001 154 T CA 0.369 62.644 62.100 0.292 0.000 1.147 154 T CB 0.756 69.730 68.868 0.176 0.000 0.931 154 T HN 0.570 nan 8.240 nan 0.000 0.541 155 D N 1.157 121.747 120.400 0.316 0.000 2.502 155 D HA 0.005 4.645 4.640 -0.000 0.000 0.232 155 D C 0.285 176.766 176.300 0.301 0.000 1.137 155 D CA -0.131 54.056 54.000 0.312 0.000 0.827 155 D CB 0.521 41.434 40.800 0.187 0.000 1.141 155 D HN 0.762 nan 8.370 nan 0.000 0.517 156 E N 0.346 120.712 120.200 0.277 0.000 2.292 156 E HA 0.566 4.916 4.350 -0.000 0.000 0.272 156 E C -1.312 175.426 176.600 0.231 0.000 0.881 156 E CA -1.100 55.438 56.400 0.229 0.000 0.754 156 E CB 2.784 32.611 29.700 0.212 0.000 1.201 156 E HN -0.177 nan 8.360 nan 0.000 0.425 157 V N 3.195 123.167 119.914 0.095 0.000 2.495 157 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 157 V C -1.379 174.694 176.094 -0.034 0.000 1.031 157 V CA -0.610 61.731 62.300 0.069 0.000 0.871 157 V CB 1.029 32.846 31.823 -0.011 0.000 0.988 157 V HN 0.629 nan 8.190 nan 0.000 0.432 158 Y N 4.927 125.253 120.300 0.044 0.000 2.364 158 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 158 Y C 0.019 175.866 175.900 -0.089 0.000 0.975 158 Y CA -0.589 57.529 58.100 0.031 0.000 1.089 158 Y CB 1.864 40.409 38.460 0.142 0.000 1.192 158 Y HN 0.441 nan 8.280 nan 0.000 0.454 159 I N 5.068 125.674 120.570 0.060 0.000 2.436 159 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 159 I C -0.665 175.457 176.117 0.007 0.000 1.010 159 I CA -0.935 60.362 61.300 -0.004 0.000 1.098 159 I CB 1.390 39.390 38.000 0.000 0.000 1.266 159 I HN 0.381 nan 8.210 nan 0.000 0.434 160 V N 2.560 122.449 119.914 -0.041 0.000 3.155 160 V HA 1.122 5.242 4.120 -0.000 0.000 0.313 160 V C 0.151 176.225 176.094 -0.033 0.000 1.162 160 V CA -0.049 62.247 62.300 -0.006 0.000 1.048 160 V CB 1.271 33.075 31.823 -0.033 0.000 1.092 160 V HN 1.077 nan 8.190 nan 0.000 0.447 161 G N -0.155 108.643 108.800 -0.004 0.000 2.342 161 G HA2 0.417 4.377 3.960 -0.000 0.000 0.220 161 G HA3 0.417 4.377 3.960 -0.000 0.000 0.220 161 G C -0.679 174.186 174.900 -0.059 0.000 1.243 161 G CA 0.351 45.425 45.100 -0.042 0.000 1.083 161 G HN 2.322 nan 8.290 nan 0.000 0.500 162 V N -2.775 117.064 119.914 -0.125 0.000 2.962 162 V HA 0.998 5.118 4.120 -0.000 0.000 0.313 162 V C 0.331 176.235 176.094 -0.317 0.000 1.099 162 V CA -0.038 62.157 62.300 -0.175 0.000 0.971 162 V CB 1.337 33.064 31.823 -0.159 0.000 1.028 162 V HN 2.660 nan 8.190 nan 0.000 0.430 163 A N 2.526 125.185 122.820 -0.268 0.000 2.312 163 A HA 0.719 5.039 4.320 -0.000 0.000 0.326 163 A C 0.751 178.302 177.584 -0.056 0.000 1.172 163 A CA -0.347 51.627 52.037 -0.104 0.000 0.821 163 A CB 1.235 20.231 19.000 -0.007 0.000 1.166 163 A HN 1.518 nan 8.150 nan 0.000 0.493 164 L N 1.386 122.582 121.223 -0.045 0.000 2.034 164 L HA -0.246 4.094 4.340 -0.000 0.000 0.217 164 L C 2.491 179.301 176.870 -0.100 0.000 1.077 164 L CA 2.871 57.678 54.840 -0.055 0.000 0.769 164 L CB -0.193 41.842 42.059 -0.040 0.000 0.890 164 L HN 0.892 nan 8.230 nan 0.000 0.435 165 E N -2.326 117.778 120.200 -0.160 0.000 2.385 165 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 165 E C 1.183 177.458 176.600 -0.542 0.000 1.013 165 E CA 0.630 56.829 56.400 -0.334 0.000 0.866 165 E CB -0.258 29.201 29.700 -0.401 0.000 0.832 165 E HN 0.584 nan 8.360 nan 0.000 0.500 166 Y N 0.746 120.956 120.300 -0.151 0.000 2.662 166 Y HA 0.096 4.646 4.550 0.000 0.000 0.205 166 Y C 2.759 178.560 175.900 -0.164 0.000 0.979 166 Y CA 0.514 58.455 58.100 -0.265 0.000 1.320 166 Y CB -0.786 37.499 38.460 -0.291 0.000 1.075 166 Y HN 0.006 nan 8.280 nan 0.000 0.472 167 C N -0.303 119.042 119.300 0.075 0.000 2.435 167 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 167 C C 2.672 177.667 174.990 0.009 0.000 1.321 167 C CA 0.448 59.504 59.018 0.064 0.000 1.752 167 C CB -1.230 26.494 27.740 -0.027 0.000 1.959 167 C HN 0.423 nan 8.230 nan 0.000 0.500 168 V N 1.463 121.357 119.914 -0.035 0.000 2.237 168 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 168 V C 2.680 178.757 176.094 -0.028 0.000 1.046 168 V CA 2.157 64.437 62.300 -0.034 0.000 1.007 168 V CB -0.742 31.054 31.823 -0.044 0.000 0.638 168 V HN 0.544 nan 8.190 nan 0.000 0.445 169 K N 0.146 120.515 120.400 -0.052 0.000 2.034 169 K HA -0.277 4.043 4.320 -0.000 0.000 0.214 169 K C 2.198 178.766 176.600 -0.053 0.000 1.051 169 K CA 2.036 58.282 56.287 -0.068 0.000 0.931 169 K CB -0.438 31.996 32.500 -0.110 0.000 0.715 169 K HN 0.423 nan 8.250 nan 0.000 0.446 170 A N 0.477 123.288 122.820 -0.014 0.000 1.883 170 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 170 A C 2.235 179.834 177.584 0.025 0.000 1.186 170 A CA 2.359 54.412 52.037 0.027 0.000 0.624 170 A CB -1.101 17.983 19.000 0.140 0.000 0.822 170 A HN 0.496 nan 8.150 nan 0.000 0.444 171 T N 0.380 114.974 114.554 0.065 0.000 2.708 171 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 171 T C 2.235 177.000 174.700 0.109 0.000 1.037 171 T CA 1.690 63.882 62.100 0.154 0.000 1.146 171 T CB -0.552 68.391 68.868 0.125 0.000 0.865 171 T HN 0.623 nan 8.240 nan 0.000 0.435 172 A N 1.439 124.275 122.820 0.026 0.000 1.873 172 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 172 A C 2.306 179.840 177.584 -0.084 0.000 1.193 172 A CA 1.551 53.578 52.037 -0.016 0.000 0.629 172 A CB -0.962 18.018 19.000 -0.034 0.000 0.826 172 A HN 0.525 nan 8.150 nan 0.000 0.447 173 I N -0.268 120.211 120.570 -0.152 0.000 2.208 173 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 173 I C 2.735 178.739 176.117 -0.188 0.000 1.097 173 I CA 1.549 62.681 61.300 -0.280 0.000 1.363 173 I CB -0.322 37.444 38.000 -0.391 0.000 1.051 173 I HN 0.268 nan 8.210 nan 0.000 0.413 174 S N 0.564 116.161 115.700 -0.172 0.000 2.348 174 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 174 S C 2.293 176.584 174.600 -0.516 0.000 1.033 174 S CA 1.320 59.345 58.200 -0.291 0.000 1.010 174 S CB -0.396 62.571 63.200 -0.388 0.000 0.891 174 S HN 0.546 nan 8.310 nan 0.000 0.442 175 A N 1.783 124.264 122.820 -0.564 0.000 1.873 175 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 175 A C 2.376 179.961 177.584 0.003 0.000 1.193 175 A CA 2.091 53.983 52.037 -0.242 0.000 0.629 175 A CB -1.304 17.714 19.000 0.030 0.000 0.826 175 A HN 0.549 nan 8.150 nan 0.000 0.447 176 A N -0.757 122.045 122.820 -0.030 0.000 1.933 176 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 176 A C 1.923 179.502 177.584 -0.008 0.000 1.175 176 A CA 1.814 53.855 52.037 0.007 0.000 0.628 176 A CB -0.524 18.485 19.000 0.015 0.000 0.814 176 A HN 0.642 nan 8.150 nan 0.000 0.444 177 E N -0.725 119.453 120.200 -0.036 0.000 2.347 177 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 177 E C 1.401 177.966 176.600 -0.057 0.000 1.008 177 E CA 0.359 56.749 56.400 -0.017 0.000 0.852 177 E CB -0.109 29.592 29.700 0.002 0.000 0.783 177 E HN 0.612 nan 8.360 nan 0.000 0.505 178 L N -1.069 120.093 121.223 -0.101 0.000 2.591 178 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 178 L C 1.319 178.009 176.870 -0.301 0.000 1.133 178 L CA 0.420 55.167 54.840 -0.154 0.000 0.880 178 L CB 0.387 42.388 42.059 -0.096 0.000 1.033 178 L HN 0.320 nan 8.230 nan 0.000 0.450 179 G N -1.414 107.259 108.800 -0.211 0.000 2.176 179 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 179 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 179 G C 0.031 174.796 174.900 -0.224 0.000 0.986 179 G CA -0.502 44.469 45.100 -0.215 0.000 0.643 179 G HN 0.251 nan 8.290 nan 0.000 0.522 180 Y N 0.902 121.202 120.300 0.001 0.000 2.359 180 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 180 Y C 1.142 177.045 175.900 0.004 0.000 1.143 180 Y CA 0.101 58.215 58.100 0.023 0.000 1.318 180 Y CB 0.773 39.261 38.460 0.048 0.000 1.234 180 Y HN 0.107 nan 8.280 nan 0.000 0.522 181 K N 3.216 123.715 120.400 0.165 0.000 2.307 181 K HA 0.090 4.410 4.320 -0.000 0.000 0.285 181 K C -0.831 175.781 176.600 0.020 0.000 1.073 181 K CA 0.037 56.367 56.287 0.073 0.000 0.996 181 K CB -0.109 32.430 32.500 0.065 0.000 0.994 181 K HN 0.648 nan 8.250 nan 0.000 0.452 182 T N 3.010 117.561 114.554 -0.006 0.000 2.875 182 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 182 T C -0.556 174.058 174.700 -0.143 0.000 0.995 182 T CA -0.503 61.560 62.100 -0.061 0.000 1.060 182 T CB 1.640 70.505 68.868 -0.006 0.000 0.967 182 T HN 0.480 nan 8.240 nan 0.000 0.476 183 T N 1.863 116.267 114.554 -0.250 0.000 2.912 183 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 183 T C -0.752 173.896 174.700 -0.087 0.000 1.052 183 T CA -0.602 61.364 62.100 -0.223 0.000 0.996 183 T CB 1.557 70.139 68.868 -0.477 0.000 1.070 183 T HN 0.349 nan 8.240 nan 0.000 0.465 184 V N 3.754 123.667 119.914 -0.002 0.000 2.409 184 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 184 V C -0.318 175.841 176.094 0.108 0.000 1.020 184 V CA -0.841 61.488 62.300 0.049 0.000 0.848 184 V CB 1.388 33.227 31.823 0.027 0.000 0.990 184 V HN 0.739 nan 8.190 nan 0.000 0.430 185 L N 5.770 127.098 121.223 0.174 0.000 2.328 185 L HA 0.310 4.650 4.340 -0.000 0.000 0.280 185 L C 1.401 178.409 176.870 0.230 0.000 1.111 185 L CA -0.126 54.870 54.840 0.261 0.000 0.909 185 L CB 0.479 42.773 42.059 0.390 0.000 1.277 185 L HN 0.637 nan 8.230 nan 0.000 0.433 186 L N 1.356 122.660 121.223 0.134 0.000 2.021 186 L HA -0.253 4.088 4.340 -0.000 0.000 0.215 186 L C 1.633 178.523 176.870 0.033 0.000 1.074 186 L CA 1.357 56.239 54.840 0.070 0.000 0.760 186 L CB -0.179 41.902 42.059 0.037 0.000 0.889 186 L HN 0.683 nan 8.230 nan 0.000 0.433 187 D N -1.018 119.368 120.400 -0.024 0.000 2.354 187 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 187 D C 0.797 176.893 176.300 -0.340 0.000 0.970 187 D CA 1.302 55.166 54.000 -0.226 0.000 0.905 187 D CB -0.088 40.480 40.800 -0.388 0.000 0.903 187 D HN 0.436 nan 8.370 nan 0.000 0.508 188 Y N -0.524 119.792 120.300 0.025 0.000 2.734 188 Y HA 0.238 4.788 4.550 0.000 0.000 0.278 188 Y C 0.495 176.394 175.900 -0.002 0.000 1.108 188 Y CA -0.502 57.607 58.100 0.015 0.000 1.211 188 Y CB 0.204 38.679 38.460 0.024 0.000 1.182 188 Y HN -0.216 nan 8.280 nan 0.000 0.547 189 T N -2.033 112.575 114.554 0.090 0.000 2.896 189 T HA 0.744 5.094 4.350 -0.000 0.000 0.297 189 T C -0.737 173.971 174.700 0.014 0.000 1.108 189 T CA -1.085 61.041 62.100 0.043 0.000 1.004 189 T CB 2.795 71.682 68.868 0.032 0.000 1.159 189 T HN -0.089 nan 8.240 nan 0.000 0.499 190 R N 1.285 121.788 120.500 0.004 0.000 2.673 190 R HA 0.632 4.972 4.340 -0.000 0.000 0.281 190 R C -3.068 173.234 176.300 0.003 0.000 0.991 190 R CA -2.194 53.909 56.100 0.005 0.000 0.896 190 R CB 2.160 32.468 30.300 0.013 0.000 1.201 190 R HN 0.520 nan 8.270 nan 0.000 0.457 191 P HA 0.391 nan 4.420 nan 0.000 0.282 191 P C 0.726 178.059 177.300 0.054 0.000 1.259 191 P CA -0.560 62.551 63.100 0.018 0.000 0.826 191 P CB 1.070 32.773 31.700 0.004 0.000 1.064 192 I N -0.607 120.025 120.570 0.103 0.000 2.353 192 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 192 I C 1.404 177.585 176.117 0.107 0.000 1.119 192 I CA 1.228 62.612 61.300 0.140 0.000 1.417 192 I CB -0.349 37.798 38.000 0.246 0.000 1.078 192 I HN 0.328 nan 8.210 nan 0.000 0.421 193 S N 2.389 118.144 115.700 0.092 0.000 2.503 193 S HA -0.023 4.447 4.470 -0.000 0.000 0.317 193 S C 0.904 175.520 174.600 0.027 0.000 1.162 193 S CA -0.556 57.675 58.200 0.052 0.000 1.124 193 S CB -0.246 62.973 63.200 0.031 0.000 1.207 193 S HN 0.342 nan 8.310 nan 0.000 0.538 194 D N 2.905 123.320 120.400 0.025 0.000 2.338 194 D HA -0.061 4.579 4.640 -0.000 0.000 0.239 194 D C 0.168 176.472 176.300 0.006 0.000 1.095 194 D CA -0.148 53.861 54.000 0.014 0.000 0.888 194 D CB -0.237 40.572 40.800 0.015 0.000 0.899 194 D HN 0.433 nan 8.370 nan 0.000 0.525 195 D N 1.345 121.748 120.400 0.005 0.000 2.363 195 D HA 0.038 4.678 4.640 -0.000 0.000 0.263 195 D C -1.434 174.864 176.300 -0.004 0.000 1.258 195 D CA -1.946 52.054 54.000 -0.001 0.000 0.907 195 D CB 1.610 42.409 40.800 -0.002 0.000 1.107 195 D HN -0.078 nan 8.370 nan 0.000 0.495 196 P HA -0.205 nan 4.420 nan 0.000 0.215 196 P C 1.107 178.402 177.300 -0.008 0.000 1.157 196 P CA 1.310 64.407 63.100 -0.005 0.000 0.874 196 P CB 0.225 31.922 31.700 -0.004 0.000 0.790 197 E N 0.343 120.538 120.200 -0.008 0.000 2.049 197 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 197 E C 1.785 178.376 176.600 -0.015 0.000 1.007 197 E CA 1.860 58.254 56.400 -0.010 0.000 0.809 197 E CB -1.534 28.160 29.700 -0.009 0.000 0.749 197 E HN -0.014 nan 8.360 nan 0.000 0.450 198 V N 1.278 121.180 119.914 -0.018 0.000 2.370 198 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 198 V C 2.591 178.663 176.094 -0.036 0.000 1.068 198 V CA 2.029 64.311 62.300 -0.030 0.000 1.061 198 V CB -0.637 31.166 31.823 -0.033 0.000 0.656 198 V HN 0.340 nan 8.190 nan 0.000 0.455 199 I N 0.672 121.226 120.570 -0.027 0.000 2.145 199 I HA -0.326 3.844 4.170 -0.000 0.000 0.244 199 I C 2.405 178.509 176.117 -0.022 0.000 1.075 199 I CA 1.912 63.197 61.300 -0.025 0.000 1.332 199 I CB -0.498 37.492 38.000 -0.015 0.000 1.033 199 I HN 0.438 nan 8.210 nan 0.000 0.410 200 N N 0.651 119.341 118.700 -0.017 0.000 2.216 200 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 200 N C 1.723 177.225 175.510 -0.014 0.000 1.017 200 N CA 0.961 54.004 53.050 -0.012 0.000 0.861 200 N CB -0.249 38.232 38.487 -0.009 0.000 0.986 200 N HN 0.379 nan 8.380 nan 0.000 0.428 201 K N 0.817 121.205 120.400 -0.020 0.000 2.032 201 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 201 K C 1.989 178.575 176.600 -0.024 0.000 1.048 201 K CA 0.925 57.199 56.287 -0.022 0.000 0.927 201 K CB -0.227 32.255 32.500 -0.030 0.000 0.712 201 K HN 0.004 nan 8.250 nan 0.000 0.441 202 V N 1.487 121.378 119.914 -0.038 0.000 2.358 202 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 202 V C 2.361 178.444 176.094 -0.019 0.000 1.047 202 V CA 1.603 63.878 62.300 -0.043 0.000 1.035 202 V CB -0.402 31.381 31.823 -0.066 0.000 0.658 202 V HN 0.334 nan 8.190 nan 0.000 0.452 203 K N 0.075 120.467 120.400 -0.013 0.000 2.103 203 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 203 K C 2.159 178.764 176.600 0.008 0.000 1.048 203 K CA 1.799 58.085 56.287 -0.002 0.000 0.930 203 K CB -0.024 32.475 32.500 -0.001 0.000 0.716 203 K HN 0.621 nan 8.250 nan 0.000 0.444 204 E N -0.077 120.128 120.200 0.008 0.000 2.447 204 E HA -0.086 4.264 4.350 -0.000 0.000 0.204 204 E C 1.438 178.055 176.600 0.029 0.000 0.977 204 E CA 0.367 56.776 56.400 0.015 0.000 0.950 204 E CB 0.076 29.780 29.700 0.007 0.000 0.975 204 E HN 0.220 nan 8.360 nan 0.000 0.496 205 E N 1.207 121.425 120.200 0.030 0.000 2.160 205 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 205 E C 2.203 178.882 176.600 0.132 0.000 0.991 205 E CA 0.826 57.263 56.400 0.061 0.000 0.810 205 E CB 0.003 29.723 29.700 0.033 0.000 0.742 205 E HN 0.363 nan 8.360 nan 0.000 0.466 206 L N 0.197 121.468 121.223 0.079 0.000 2.044 206 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 206 L C 2.575 179.514 176.870 0.116 0.000 1.075 206 L CA 1.144 56.035 54.840 0.086 0.000 0.747 206 L CB -0.311 41.761 42.059 0.023 0.000 0.903 206 L HN -0.058 nan 8.230 nan 0.000 0.435 207 K N 0.232 120.672 120.400 0.067 0.000 2.360 207 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 207 K C 2.135 178.758 176.600 0.039 0.000 1.046 207 K CA 0.978 57.293 56.287 0.047 0.000 0.945 207 K CB -0.177 32.338 32.500 0.025 0.000 0.750 207 K HN 0.294 nan 8.250 nan 0.000 0.464 208 A N 0.761 123.605 122.820 0.039 0.000 1.972 208 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 208 A C 1.177 178.686 177.584 -0.124 0.000 1.169 208 A CA 1.332 53.339 52.037 -0.050 0.000 0.635 208 A CB -0.498 18.449 19.000 -0.089 0.000 0.810 208 A HN 0.323 nan 8.150 nan 0.000 0.446 209 H N -0.345 118.721 119.070 -0.007 0.000 2.533 209 H HA 0.165 4.721 4.556 -0.000 0.000 0.271 209 H C 0.269 175.592 175.328 -0.008 0.000 1.000 209 H CA 0.334 56.378 56.048 -0.007 0.000 1.149 209 H CB 0.057 29.814 29.762 -0.007 0.000 1.375 209 H HN 0.467 nan 8.280 nan 0.000 0.582 210 N N 0.102 118.849 118.700 0.079 0.000 2.741 210 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 210 N C -0.718 174.819 175.510 0.045 0.000 1.112 210 N CA 0.622 53.700 53.050 0.046 0.000 0.750 210 N CB -1.631 36.874 38.487 0.029 0.000 1.119 210 N HN 0.409 nan 8.380 nan 0.000 0.561 211 I N 1.949 122.554 120.570 0.059 0.000 2.452 211 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 211 I C 1.062 177.189 176.117 0.016 0.000 1.079 211 I CA -0.349 60.966 61.300 0.025 0.000 1.387 211 I CB 0.460 38.469 38.000 0.016 0.000 1.404 211 I HN 0.096 nan 8.210 nan 0.000 0.522 212 N N 7.567 126.266 118.700 -0.001 0.000 2.444 212 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 212 N C -1.094 174.421 175.510 0.008 0.000 1.069 212 N CA -0.306 52.747 53.050 0.005 0.000 0.965 212 N CB 1.741 40.231 38.487 0.005 0.000 1.092 212 N HN 0.270 nan 8.380 nan 0.000 0.476 213 V N 3.283 123.210 119.914 0.022 0.000 2.347 213 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 213 V C 0.504 176.624 176.094 0.044 0.000 1.021 213 V CA -0.752 61.566 62.300 0.031 0.000 0.847 213 V CB 0.871 32.709 31.823 0.025 0.000 0.990 213 V HN 0.655 nan 8.190 nan 0.000 0.444 214 V N 0.986 120.940 119.914 0.067 0.000 3.126 214 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 214 V C 0.233 176.382 176.094 0.091 0.000 1.138 214 V CA -0.567 61.781 62.300 0.080 0.000 1.034 214 V CB 2.304 34.189 31.823 0.104 0.000 1.075 214 V HN 0.528 nan 8.190 nan 0.000 0.442 215 D N 0.249 120.697 120.400 0.080 0.000 2.165 215 D HA 0.133 4.773 4.640 -0.000 0.000 0.213 215 D C 0.549 176.912 176.300 0.106 0.000 0.983 215 D CA 1.256 55.294 54.000 0.064 0.000 0.881 215 D CB 0.359 41.176 40.800 0.028 0.000 1.028 215 D HN 0.647 nan 8.370 nan 0.000 0.457 216 K N 0.000 120.472 120.400 0.121 0.000 2.780 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 216 K CA 0.000 56.404 56.287 0.194 0.000 0.838 216 K CB 0.000 32.561 32.500 0.101 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543