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 2x1r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WXXXXXXXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 K N 1.800 122.213 120.400 0.022 0.000 2.382 3 K HA 0.397 4.603 4.320 -0.190 0.000 0.275 3 K C -1.893 174.743 176.600 0.059 0.000 1.009 3 K CA -1.146 55.158 56.287 0.029 0.000 0.970 3 K CB 0.003 32.515 32.500 0.020 0.000 0.934 3 K HN 0.513 nan 8.250 nan 0.000 0.479 4 P HA -0.081 nan 4.420 nan 0.000 0.275 4 P C -0.832 176.529 177.300 0.101 0.000 1.270 4 P CA -0.410 62.736 63.100 0.077 0.000 0.791 4 P CB 0.428 32.175 31.700 0.078 0.000 1.089 5 Q N 1.135 120.994 119.800 0.098 0.000 2.247 5 Q HA 0.056 4.282 4.340 -0.190 0.000 0.288 5 Q C -1.852 174.220 176.000 0.120 0.000 1.079 5 Q CA -1.182 54.682 55.803 0.101 0.000 0.932 5 Q CB 0.055 28.842 28.738 0.082 0.000 1.133 5 Q HN 0.246 nan 8.270 nan 0.000 0.377 6 P HA 0.180 nan 4.420 nan 0.000 0.274 6 P C -0.673 176.670 177.300 0.072 0.000 1.256 6 P CA 0.074 63.266 63.100 0.153 0.000 0.795 6 P CB 0.856 32.663 31.700 0.179 0.000 1.038 7 I N -0.064 120.550 120.570 0.074 0.000 2.582 7 I HA 0.507 4.563 4.170 -0.190 0.000 0.292 7 I C -0.381 175.759 176.117 0.038 0.000 1.066 7 I CA -1.034 60.283 61.300 0.028 0.000 1.053 7 I CB 2.217 40.271 38.000 0.090 0.000 1.241 7 I HN 0.291 nan 8.210 nan 0.000 0.421 8 A N 4.909 127.717 122.820 -0.020 0.000 2.291 8 A HA 0.892 5.098 4.320 -0.190 0.000 0.311 8 A C -0.616 177.109 177.584 0.235 0.000 1.224 8 A CA -0.456 51.634 52.037 0.089 0.000 0.821 8 A CB 1.054 19.955 19.000 -0.164 0.000 1.172 8 A HN 0.769 nan 8.150 nan 0.000 0.494 9 A N 1.892 124.899 122.820 0.312 0.000 2.343 9 A HA 0.820 5.026 4.320 -0.190 0.000 0.316 9 A C -0.012 177.581 177.584 0.015 0.000 1.104 9 A CA 0.006 52.130 52.037 0.145 0.000 0.768 9 A CB 1.199 20.249 19.000 0.083 0.000 1.213 9 A HN 2.080 nan 8.150 nan 0.000 0.456 10 A N 2.557 125.165 122.820 -0.353 0.000 2.273 10 A HA 0.608 4.814 4.320 -0.190 0.000 0.315 10 A C -0.284 177.186 177.584 -0.190 0.000 1.256 10 A CA -0.599 51.113 52.037 -0.542 0.000 0.851 10 A CB 0.102 18.411 19.000 -1.152 0.000 1.172 10 A HN 0.800 nan 8.150 nan 0.000 0.508 11 N N 2.714 121.351 118.700 -0.105 0.000 2.419 11 N HA 0.204 4.830 4.740 -0.190 0.000 0.264 11 N C -0.041 175.465 175.510 -0.008 0.000 1.031 11 N CA -0.341 52.669 53.050 -0.068 0.000 0.951 11 N CB 0.525 38.918 38.487 -0.157 0.000 1.101 11 N HN 0.784 nan 8.380 nan 0.000 0.488 21 L N 3.954 125.091 121.223 -0.143 0.000 2.291 21 L HA 0.121 4.347 4.340 -0.190 0.000 0.214 21 L C 1.943 178.676 176.870 -0.228 0.000 1.120 21 L CA 2.000 56.685 54.840 -0.257 0.000 0.799 21 L CB -0.648 41.102 42.059 -0.515 0.000 0.925 21 L HN 0.776 nan 8.230 nan 0.000 0.446 22 S N -0.249 115.347 115.700 -0.174 0.000 2.395 22 S HA -0.122 4.234 4.470 -0.190 0.000 0.225 22 S C 1.632 176.140 174.600 -0.154 0.000 1.027 22 S CA 0.890 59.001 58.200 -0.149 0.000 0.965 22 S CB 0.108 63.243 63.200 -0.108 0.000 0.812 22 S HN 0.527 nan 8.310 nan 0.000 0.482 23 E N 0.665 120.779 120.200 -0.143 0.000 2.152 23 E HA 0.013 4.248 4.350 -0.190 0.000 0.192 23 E C 1.981 178.448 176.600 -0.223 0.000 0.983 23 E CA 0.694 57.009 56.400 -0.142 0.000 0.818 23 E CB -0.107 29.534 29.700 -0.099 0.000 0.758 23 E HN 0.442 nan 8.360 nan 0.000 0.467 24 L N 0.731 121.778 121.223 -0.292 0.000 2.027 24 L HA -0.154 4.072 4.340 -0.190 0.000 0.206 24 L C 2.422 178.816 176.870 -0.793 0.000 1.074 24 L CA 0.955 55.466 54.840 -0.548 0.000 0.745 24 L CB -0.290 41.489 42.059 -0.467 0.000 0.898 24 L HN 0.175 nan 8.230 nan 0.000 0.433 25 I N -0.085 120.200 120.570 -0.475 0.000 2.208 25 I HA -0.324 3.732 4.170 -0.190 0.000 0.245 25 I C 2.077 178.049 176.117 -0.241 0.000 1.097 25 I CA 1.261 62.366 61.300 -0.324 0.000 1.363 25 I CB -0.532 37.357 38.000 -0.185 0.000 1.051 25 I HN 0.299 nan 8.210 nan 0.000 0.413 26 D N 0.900 121.179 120.400 -0.202 0.000 2.116 26 D HA -0.211 4.315 4.640 -0.190 0.000 0.193 26 D C 1.994 178.227 176.300 -0.111 0.000 0.998 26 D CA 1.235 55.158 54.000 -0.129 0.000 0.836 26 D CB -0.387 40.349 40.800 -0.106 0.000 0.951 26 D HN 0.224 nan 8.370 nan 0.000 0.449 27 L N -0.140 120.976 121.223 -0.178 0.000 2.056 27 L HA -0.119 4.107 4.340 -0.190 0.000 0.207 27 L C 1.960 178.869 176.870 0.065 0.000 1.078 27 L CA 1.462 56.248 54.840 -0.089 0.000 0.749 27 L CB -0.492 41.484 42.059 -0.138 0.000 0.901 27 L HN -0.138 nan 8.230 nan 0.000 0.433 28 F N 0.315 120.226 119.950 -0.065 0.000 2.102 28 F HA -0.162 4.251 4.527 -0.190 0.000 0.298 28 F C 2.478 178.207 175.800 -0.119 0.000 1.105 28 F CA 1.038 58.941 58.000 -0.162 0.000 1.239 28 F CB -1.709 37.004 39.000 -0.478 0.000 0.991 28 F HN 0.215 nan 8.300 nan 0.000 0.474 29 N N 0.204 118.939 118.700 0.059 0.000 2.192 29 N HA -0.164 4.461 4.740 -0.190 0.000 0.188 29 N C 1.853 177.411 175.510 0.080 0.000 1.013 29 N CA 1.665 54.747 53.050 0.054 0.000 0.863 29 N CB -0.591 37.885 38.487 -0.018 0.000 0.990 29 N HN 0.344 nan 8.380 nan 0.000 0.430 30 S N -1.619 114.128 115.700 0.077 0.000 2.575 30 S HA 0.118 4.474 4.470 -0.190 0.000 0.215 30 S C 0.531 175.195 174.600 0.107 0.000 0.966 30 S CA -0.326 57.911 58.200 0.062 0.000 0.911 30 S CB -0.024 63.196 63.200 0.033 0.000 0.780 30 S HN -0.046 nan 8.310 nan 0.000 0.514 31 T N 3.041 117.711 114.554 0.195 0.000 2.743 31 T HA 0.398 4.634 4.350 -0.190 0.000 0.293 31 T C -0.270 174.589 174.700 0.265 0.000 0.945 31 T CA -0.215 62.012 62.100 0.211 0.000 1.030 31 T CB 1.227 70.237 68.868 0.237 0.000 0.912 31 T HN 0.214 nan 8.240 nan 0.000 0.483 32 S N 3.539 119.339 115.700 0.168 0.000 2.499 32 S HA 0.426 4.781 4.470 -0.190 0.000 0.275 32 S C 0.137 174.826 174.600 0.149 0.000 1.257 32 S CA -0.602 57.691 58.200 0.155 0.000 1.050 32 S CB 0.104 63.353 63.200 0.082 0.000 0.937 32 S HN 0.522 nan 8.310 nan 0.000 0.490 33 I N 3.723 124.391 120.570 0.164 0.000 2.420 33 I HA 0.278 4.334 4.170 -0.190 0.000 0.282 33 I C 0.763 176.901 176.117 0.036 0.000 1.019 33 I CA -0.535 60.804 61.300 0.066 0.000 1.130 33 I CB 1.233 39.215 38.000 -0.029 0.000 1.262 33 I HN 0.575 nan 8.210 nan 0.000 0.454 34 N N 3.805 122.548 118.700 0.072 0.000 2.207 34 N HA -0.070 4.555 4.740 -0.190 0.000 0.182 34 N C 0.799 176.352 175.510 0.072 0.000 1.020 34 N CA 0.970 54.065 53.050 0.074 0.000 0.858 34 N CB 0.040 38.580 38.487 0.088 0.000 0.991 34 N HN 0.656 nan 8.380 nan 0.000 0.427 35 H N 0.701 119.764 119.070 -0.012 0.000 2.534 35 H HA 0.215 4.657 4.556 -0.191 0.000 0.364 35 H C -0.783 174.533 175.328 -0.021 0.000 1.328 35 H CA -0.211 55.827 56.048 -0.017 0.000 1.415 35 H CB 0.357 30.099 29.762 -0.033 0.000 1.573 35 H HN -0.137 nan 8.280 nan 0.000 0.601 36 D N 0.441 120.809 120.400 -0.054 0.000 2.325 36 D HA 0.325 4.850 4.640 -0.190 0.000 0.251 36 D C -1.030 175.163 176.300 -0.178 0.000 1.196 36 D CA -0.190 53.748 54.000 -0.102 0.000 0.866 36 D CB 0.218 41.022 40.800 0.008 0.000 1.101 36 D HN 0.432 nan 8.370 nan 0.000 0.476 37 V N 3.832 123.589 119.914 -0.262 0.000 2.882 37 V HA 0.278 4.283 4.120 -0.190 0.000 0.295 37 V C -1.599 174.356 176.094 -0.232 0.000 1.273 37 V CA -0.801 61.355 62.300 -0.239 0.000 0.949 37 V CB 2.022 33.620 31.823 -0.374 0.000 1.071 37 V HN 0.531 nan 8.190 nan 0.000 0.432 38 Q N 5.031 124.732 119.800 -0.164 0.000 2.295 38 Q HA 0.514 4.740 4.340 -0.190 0.000 0.259 38 Q C -0.729 175.054 176.000 -0.361 0.000 0.976 38 Q CA 0.147 55.815 55.803 -0.224 0.000 0.923 38 Q CB 0.791 29.454 28.738 -0.125 0.000 1.185 38 Q HN 0.903 nan 8.270 nan 0.000 0.410 39 C N 3.539 122.510 119.300 -0.548 0.000 2.358 39 C HA 0.820 5.165 4.460 -0.190 0.000 0.342 39 C C -0.529 174.091 174.990 -0.615 0.000 1.234 39 C CA -0.849 57.727 59.018 -0.736 0.000 1.969 39 C CB 0.772 27.555 27.740 -1.594 0.000 2.346 39 C HN 0.661 nan 8.230 nan 0.000 0.525 40 V N 3.104 122.779 119.914 -0.398 0.000 2.638 40 V HA 0.483 4.488 4.120 -0.190 0.000 0.306 40 V C -0.589 175.432 176.094 -0.122 0.000 1.052 40 V CA -0.449 61.662 62.300 -0.315 0.000 0.885 40 V CB 1.827 33.427 31.823 -0.372 0.000 0.999 40 V HN 0.664 nan 8.190 nan 0.000 0.424 41 V N 3.947 123.846 119.914 -0.026 0.000 2.334 41 V HA 0.707 4.712 4.120 -0.190 0.000 0.281 41 V C 0.449 176.557 176.094 0.025 0.000 1.016 41 V CA -0.440 61.870 62.300 0.016 0.000 0.832 41 V CB 1.570 33.466 31.823 0.121 0.000 0.999 41 V HN 1.001 nan 8.190 nan 0.000 0.439 42 A N 4.048 126.883 122.820 0.025 0.000 2.260 42 A HA 0.771 4.977 4.320 -0.190 0.000 0.308 42 A C 0.133 177.784 177.584 0.111 0.000 1.254 42 A CA -0.199 51.878 52.037 0.067 0.000 0.874 42 A CB 1.063 20.094 19.000 0.052 0.000 1.153 42 A HN 0.756 nan 8.150 nan 0.000 0.527 43 S N 1.525 117.287 115.700 0.103 0.000 2.566 43 S HA 0.644 4.999 4.470 -0.190 0.000 0.298 43 S C 0.207 174.903 174.600 0.160 0.000 1.083 43 S CA -0.127 58.135 58.200 0.104 0.000 0.978 43 S CB 1.488 64.666 63.200 -0.036 0.000 1.073 43 S HN 1.018 nan 8.310 nan 0.000 0.491 44 T N 2.384 117.112 114.554 0.291 0.000 2.860 44 T HA 0.209 4.445 4.350 -0.190 0.000 0.299 44 T C 1.208 175.986 174.700 0.131 0.000 1.045 44 T CA -0.136 62.113 62.100 0.248 0.000 1.071 44 T CB -0.073 69.014 68.868 0.365 0.000 0.985 44 T HN 0.581 nan 8.240 nan 0.000 0.537 45 F N 3.426 123.362 119.950 -0.024 0.000 2.087 45 F HA -0.118 4.293 4.527 -0.192 0.000 0.299 45 F C 2.330 178.045 175.800 -0.142 0.000 1.100 45 F CA 2.067 60.018 58.000 -0.081 0.000 1.226 45 F CB -0.668 38.280 39.000 -0.086 0.000 0.983 45 F HN 0.394 nan 8.300 nan 0.000 0.479 46 V N -0.440 119.427 119.914 -0.080 0.000 2.867 46 V HA -0.248 3.758 4.120 -0.190 0.000 0.260 46 V C 1.485 177.274 176.094 -0.509 0.000 1.099 46 V CA 1.962 64.079 62.300 -0.306 0.000 1.122 46 V CB -0.736 30.878 31.823 -0.348 0.000 0.708 46 V HN 0.450 nan 8.190 nan 0.000 0.490 47 H N -1.886 117.074 119.070 -0.184 0.000 2.784 47 H HA 0.282 4.723 4.556 -0.191 0.000 0.273 47 H C 1.883 177.049 175.328 -0.270 0.000 1.112 47 H CA -0.154 55.734 56.048 -0.267 0.000 1.162 47 H CB 0.540 30.038 29.762 -0.442 0.000 1.586 47 H HN 0.341 nan 8.280 nan 0.000 0.548 48 L N 0.548 121.642 121.223 -0.215 0.000 1.970 48 L HA -0.171 4.054 4.340 -0.190 0.000 0.212 48 L C 2.687 179.462 176.870 -0.157 0.000 1.071 48 L CA 1.492 56.207 54.840 -0.208 0.000 0.751 48 L CB -0.361 41.486 42.059 -0.354 0.000 0.889 48 L HN 0.241 nan 8.230 nan 0.000 0.432 49 A N 0.372 123.038 122.820 -0.257 0.000 1.908 49 A HA -0.300 3.906 4.320 -0.190 0.000 0.218 49 A C 2.297 179.891 177.584 0.017 0.000 1.181 49 A CA 2.313 54.296 52.037 -0.091 0.000 0.627 49 A CB -0.666 18.228 19.000 -0.176 0.000 0.818 49 A HN 0.617 nan 8.150 nan 0.000 0.445 50 M N -1.406 118.166 119.600 -0.047 0.000 2.117 50 M HA -0.100 4.266 4.480 -0.190 0.000 0.262 50 M C 1.863 178.135 176.300 -0.046 0.000 1.065 50 M CA 2.445 57.720 55.300 -0.041 0.000 1.114 50 M CB -1.236 31.329 32.600 -0.058 0.000 1.361 50 M HN 0.153 nan 8.290 nan 0.000 0.408 51 T N 1.113 115.629 114.554 -0.063 0.000 2.708 51 T HA -0.156 4.080 4.350 -0.190 0.000 0.266 51 T C 1.817 176.514 174.700 -0.005 0.000 1.037 51 T CA 2.055 64.118 62.100 -0.060 0.000 1.146 51 T CB -0.272 68.551 68.868 -0.075 0.000 0.865 51 T HN 0.501 nan 8.240 nan 0.000 0.435 52 K N 0.700 121.128 120.400 0.047 0.000 2.148 52 K HA -0.148 4.058 4.320 -0.190 0.000 0.204 52 K C 2.306 178.926 176.600 0.034 0.000 1.050 52 K CA 1.383 57.715 56.287 0.075 0.000 0.942 52 K CB -0.020 32.590 32.500 0.184 0.000 0.724 52 K HN 0.197 nan 8.250 nan 0.000 0.446 53 E N 0.557 120.777 120.200 0.034 0.000 2.106 53 E HA -0.126 4.110 4.350 -0.190 0.000 0.192 53 E C 1.724 178.315 176.600 -0.016 0.000 0.984 53 E CA 1.320 57.724 56.400 0.006 0.000 0.806 53 E CB 0.203 29.911 29.700 0.013 0.000 0.750 53 E HN 0.178 nan 8.360 nan 0.000 0.458 54 R N -0.692 119.793 120.500 -0.026 0.000 2.175 54 R HA 0.155 4.381 4.340 -0.190 0.000 0.202 54 R C 0.158 176.431 176.300 -0.045 0.000 1.018 54 R CA -0.081 55.992 56.100 -0.044 0.000 1.029 54 R CB -0.183 30.078 30.300 -0.066 0.000 0.959 54 R HN 0.169 nan 8.270 nan 0.000 0.480 55 L N 2.417 123.619 121.223 -0.035 0.000 2.295 55 L HA 0.094 4.320 4.340 -0.190 0.000 0.288 55 L C 0.720 177.583 176.870 -0.012 0.000 1.079 55 L CA 0.281 55.098 54.840 -0.039 0.000 0.830 55 L CB 1.145 43.187 42.059 -0.029 0.000 1.200 55 L HN 0.026 nan 8.230 nan 0.000 0.438 56 S N 1.952 117.645 115.700 -0.013 0.000 2.559 56 S HA 0.130 4.486 4.470 -0.190 0.000 0.226 56 S C 0.739 175.365 174.600 0.043 0.000 1.000 56 S CA -0.225 57.979 58.200 0.007 0.000 0.948 56 S CB -0.434 62.755 63.200 -0.018 0.000 0.870 56 S HN 0.685 nan 8.310 nan 0.000 0.497 57 H N 4.843 123.883 119.070 -0.050 0.000 3.046 57 H HA 0.195 4.637 4.556 -0.190 0.000 0.303 57 H C -1.742 173.657 175.328 0.119 0.000 1.002 57 H CA -1.122 54.936 56.048 0.016 0.000 1.460 57 H CB 1.376 31.098 29.762 -0.067 0.000 1.493 57 H HN 0.158 nan 8.280 nan 0.000 0.559 58 P HA -0.038 nan 4.420 nan 0.000 0.233 58 P C 0.583 178.031 177.300 0.247 0.000 1.167 58 P CA 0.821 64.041 63.100 0.200 0.000 0.770 58 P CB 0.401 32.149 31.700 0.080 0.000 0.837 59 K N -1.222 119.441 120.400 0.438 0.000 2.426 59 K HA 0.110 4.316 4.320 -0.190 0.000 0.193 59 K C 0.184 176.744 176.600 -0.067 0.000 1.028 59 K CA 0.183 56.548 56.287 0.130 0.000 1.047 59 K CB -0.062 32.468 32.500 0.049 0.000 0.821 59 K HN 0.146 nan 8.250 nan 0.000 0.513 60 F N 1.103 121.008 119.950 -0.075 0.000 2.404 60 F HA 0.190 4.604 4.527 -0.189 0.000 0.339 60 F C 0.385 176.110 175.800 -0.125 0.000 1.105 60 F CA -1.284 56.633 58.000 -0.139 0.000 1.087 60 F CB 1.201 40.141 39.000 -0.099 0.000 1.143 60 F HN -0.292 nan 8.300 nan 0.000 0.491 61 V N 1.808 121.661 119.914 -0.101 0.000 2.960 61 V HA 0.636 4.642 4.120 -0.190 0.000 0.315 61 V C -0.459 175.576 176.094 -0.100 0.000 1.087 61 V CA -1.064 61.152 62.300 -0.140 0.000 0.982 61 V CB 2.034 33.622 31.823 -0.391 0.000 1.039 61 V HN 0.587 nan 8.190 nan 0.000 0.437 62 I N 2.556 123.130 120.570 0.005 0.000 2.385 62 I HA 0.735 4.791 4.170 -0.190 0.000 0.294 62 I C 0.434 176.625 176.117 0.122 0.000 0.988 62 I CA -0.433 60.904 61.300 0.062 0.000 1.265 62 I CB 1.638 39.696 38.000 0.097 0.000 1.388 62 I HN 0.973 nan 8.210 nan 0.000 0.480 63 A N 4.711 127.611 122.820 0.132 0.000 2.355 63 A HA 0.840 5.046 4.320 -0.190 0.000 0.317 63 A C -0.177 177.520 177.584 0.188 0.000 1.094 63 A CA -0.491 51.684 52.037 0.230 0.000 0.764 63 A CB 1.451 20.583 19.000 0.221 0.000 1.230 63 A HN 0.819 nan 8.150 nan 0.000 0.448 64 A N 1.416 124.371 122.820 0.226 0.000 2.249 64 A HA 0.707 4.913 4.320 -0.190 0.000 0.281 64 A C -0.039 177.609 177.584 0.108 0.000 1.127 64 A CA -0.338 51.796 52.037 0.162 0.000 0.833 64 A CB 0.439 19.549 19.000 0.182 0.000 1.140 64 A HN 0.828 nan 8.150 nan 0.000 0.502 65 Q N -0.702 119.139 119.800 0.069 0.000 2.305 65 Q HA 0.424 4.649 4.340 -0.190 0.000 0.271 65 Q C -0.678 175.302 176.000 -0.034 0.000 1.046 65 Q CA -0.417 55.395 55.803 0.015 0.000 0.798 65 Q CB 1.720 30.464 28.738 0.011 0.000 1.286 65 Q HN 0.896 nan 8.270 nan 0.000 0.435 66 N N -0.444 118.212 118.700 -0.073 0.000 2.936 66 N HA -0.230 4.396 4.740 -0.190 0.000 0.236 66 N C -0.346 175.085 175.510 -0.133 0.000 0.930 66 N CA 0.478 53.459 53.050 -0.115 0.000 0.966 66 N CB -0.634 37.761 38.487 -0.153 0.000 1.090 66 N HN 0.680 nan 8.380 nan 0.000 0.592 67 A N 0.549 123.293 122.820 -0.127 0.000 2.546 67 A HA 0.462 4.667 4.320 -0.190 0.000 0.243 67 A C 1.354 178.840 177.584 -0.163 0.000 1.063 67 A CA 1.107 53.058 52.037 -0.144 0.000 0.757 67 A CB 0.219 19.139 19.000 -0.134 0.000 0.991 67 A HN 0.484 nan 8.150 nan 0.000 0.503 68 G N 1.592 110.308 108.800 -0.140 0.000 3.443 68 G HA2 0.076 3.921 3.960 -0.190 0.000 0.252 68 G HA3 0.076 3.921 3.960 -0.190 0.000 0.252 68 G C 0.307 175.147 174.900 -0.100 0.000 1.015 68 G CA -0.171 44.855 45.100 -0.122 0.000 0.891 68 G HN 0.735 nan 8.290 nan 0.000 0.510 69 N N 1.047 119.688 118.700 -0.098 0.000 2.456 69 N HA 0.399 5.025 4.740 -0.190 0.000 0.288 69 N C 1.484 176.961 175.510 -0.055 0.000 1.059 69 N CA 0.264 53.270 53.050 -0.074 0.000 0.946 69 N CB 1.943 40.382 38.487 -0.080 0.000 1.150 69 N HN -0.058 nan 8.380 nan 0.000 0.479 70 A N 3.583 126.381 122.820 -0.037 0.000 1.908 70 A HA -0.183 4.023 4.320 -0.190 0.000 0.218 70 A C 1.425 179.012 177.584 0.006 0.000 1.181 70 A CA 1.593 53.621 52.037 -0.015 0.000 0.627 70 A CB -0.272 18.723 19.000 -0.009 0.000 0.818 70 A HN 0.775 nan 8.150 nan 0.000 0.445 71 D N 0.032 120.432 120.400 0.000 0.000 2.224 71 D HA 0.165 4.690 4.640 -0.190 0.000 0.205 71 D C 1.327 177.645 176.300 0.029 0.000 0.965 71 D CA 0.997 55.007 54.000 0.016 0.000 0.852 71 D CB -0.480 40.323 40.800 0.005 0.000 0.947 71 D HN 0.491 nan 8.370 nan 0.000 0.494 81 A N 0.265 123.185 122.820 0.166 0.000 1.892 81 A HA -0.275 3.931 4.320 -0.190 0.000 0.218 81 A C 2.346 180.018 177.584 0.148 0.000 1.188 81 A CA 2.860 54.983 52.037 0.143 0.000 0.631 81 A CB -0.739 18.313 19.000 0.088 0.000 0.822 81 A HN 0.425 nan 8.150 nan 0.000 0.447 82 S N -0.697 115.089 115.700 0.143 0.000 2.382 82 S HA -0.087 4.269 4.470 -0.190 0.000 0.228 82 S C 1.950 176.673 174.600 0.205 0.000 1.027 82 S CA 1.373 59.665 58.200 0.152 0.000 0.991 82 S CB -0.528 62.752 63.200 0.133 0.000 0.823 82 S HN 0.473 nan 8.310 nan 0.000 0.469 83 L N 0.912 122.285 121.223 0.250 0.000 2.017 83 L HA -0.098 4.127 4.340 -0.190 0.000 0.208 83 L C 2.893 179.922 176.870 0.265 0.000 1.073 83 L CA 1.232 56.257 54.840 0.308 0.000 0.745 83 L CB -0.469 41.848 42.059 0.431 0.000 0.894 83 L HN 0.212 nan 8.230 nan 0.000 0.432 84 K N 0.085 120.602 120.400 0.195 0.000 2.009 84 K HA -0.184 4.022 4.320 -0.190 0.000 0.210 84 K C 1.744 178.373 176.600 0.048 0.000 1.049 84 K CA 1.520 57.805 56.287 -0.003 0.000 0.929 84 K CB -0.633 31.835 32.500 -0.053 0.000 0.714 84 K HN 0.267 nan 8.250 nan 0.000 0.440 85 D N 0.228 120.685 120.400 0.095 0.000 2.149 85 D HA -0.198 4.328 4.640 -0.190 0.000 0.194 85 D C 1.596 177.962 176.300 0.109 0.000 1.001 85 D CA 1.016 55.070 54.000 0.090 0.000 0.849 85 D CB -0.350 40.517 40.800 0.112 0.000 0.939 85 D HN 0.161 nan 8.370 nan 0.000 0.449 86 F N -0.280 119.683 119.950 0.022 0.000 2.802 86 F HA 0.206 4.618 4.527 -0.192 0.000 0.300 86 F C 1.494 177.296 175.800 0.003 0.000 1.168 86 F CA 1.011 59.018 58.000 0.012 0.000 1.433 86 F CB 0.397 39.406 39.000 0.015 0.000 1.115 86 F HN 0.089 nan 8.300 nan 0.000 0.582 87 G N 0.549 109.373 108.800 0.040 0.000 2.134 87 G HA2 -0.207 3.639 3.960 -0.190 0.000 0.209 87 G HA3 -0.207 3.639 3.960 -0.190 0.000 0.209 87 G C -0.319 174.625 174.900 0.072 0.000 0.993 87 G CA 0.073 45.162 45.100 -0.018 0.000 0.669 87 G HN 0.224 nan 8.290 nan 0.000 0.519 88 V N 0.645 120.647 119.914 0.146 0.000 2.364 88 V HA 0.402 4.408 4.120 -0.190 0.000 0.272 88 V C 0.811 176.892 176.094 -0.022 0.000 1.036 88 V CA 0.216 62.618 62.300 0.169 0.000 0.880 88 V CB 1.227 33.223 31.823 0.288 0.000 0.991 88 V HN 0.388 nan 8.190 nan 0.000 0.460 89 N N 2.644 121.361 118.700 0.030 0.000 2.171 89 N HA 0.197 4.823 4.740 -0.190 0.000 0.212 89 N C -0.634 174.884 175.510 0.014 0.000 1.184 89 N CA -0.207 52.725 53.050 -0.197 0.000 0.888 89 N CB 0.556 39.013 38.487 -0.049 0.000 1.038 89 N HN 0.613 nan 8.380 nan 0.000 0.517 90 W N 0.834 122.223 121.300 0.148 0.000 2.781 90 W HA 0.674 5.231 4.660 -0.171 0.000 0.345 90 W C -0.658 176.067 176.519 0.343 0.000 1.085 90 W CA -0.699 56.793 57.345 0.244 0.000 1.198 90 W CB 1.286 30.824 29.460 0.130 0.000 1.423 90 W HN -0.313 nan 8.180 nan 0.000 0.532 91 I N 1.557 122.394 120.570 0.444 0.000 2.787 91 I HA 0.458 4.513 4.170 -0.190 0.000 0.294 91 I C -1.584 174.624 176.117 0.150 0.000 1.365 91 I CA -0.982 60.452 61.300 0.224 0.000 1.029 91 I CB 1.634 39.619 38.000 -0.024 0.000 1.313 91 I HN 0.072 nan 8.210 nan 0.000 0.431 92 V N 7.299 127.275 119.914 0.103 0.000 2.427 92 V HA 0.559 4.565 4.120 -0.190 0.000 0.286 92 V C -0.260 175.845 176.094 0.018 0.000 1.034 92 V CA -0.392 61.954 62.300 0.076 0.000 0.893 92 V CB 1.420 33.285 31.823 0.069 0.000 0.982 92 V HN 0.460 nan 8.190 nan 0.000 0.452 93 L N 3.084 124.316 121.223 0.014 0.000 2.409 93 L HA 0.776 5.001 4.340 -0.190 0.000 0.262 93 L C 0.904 177.777 176.870 0.006 0.000 0.992 93 L CA -0.334 54.495 54.840 -0.018 0.000 0.817 93 L CB 2.115 44.140 42.059 -0.058 0.000 1.350 93 L HN 0.835 nan 8.230 nan 0.000 0.411 94 G N -0.044 108.755 108.800 -0.002 0.000 2.143 94 G HA2 -0.253 3.593 3.960 -0.190 0.000 0.249 94 G HA3 -0.253 3.593 3.960 -0.190 0.000 0.249 94 G C 0.313 175.228 174.900 0.024 0.000 0.981 94 G CA 0.101 45.201 45.100 0.000 0.000 0.665 94 G HN 0.780 nan 8.290 nan 0.000 0.528 95 H N 1.272 120.314 119.070 -0.046 0.000 2.929 95 H HA 0.224 4.664 4.556 -0.193 0.000 0.358 95 H C 2.245 177.552 175.328 -0.035 0.000 1.111 95 H CA 1.221 57.244 56.048 -0.041 0.000 1.409 95 H CB 0.895 30.630 29.762 -0.045 0.000 1.373 95 H HN 0.439 nan 8.280 nan 0.000 0.610 96 S N 3.242 118.707 115.700 -0.391 0.000 2.393 96 S HA -0.331 4.024 4.470 -0.190 0.000 0.235 96 S C 1.776 176.310 174.600 -0.109 0.000 1.061 96 S CA 1.755 59.894 58.200 -0.102 0.000 1.129 96 S CB -0.468 62.711 63.200 -0.035 0.000 1.011 96 S HN 0.868 nan 8.310 nan 0.000 0.436 97 E N 2.212 122.266 120.200 -0.243 0.000 2.204 97 E HA -0.188 4.048 4.350 -0.190 0.000 0.195 97 E C 1.970 178.360 176.600 -0.350 0.000 0.990 97 E CA 0.848 56.736 56.400 -0.854 0.000 0.821 97 E CB -0.527 28.830 29.700 -0.572 0.000 0.750 97 E HN 0.423 nan 8.360 nan 0.000 0.477 98 R N 0.977 121.445 120.500 -0.054 0.000 2.117 98 R HA -0.060 4.166 4.340 -0.190 0.000 0.243 98 R C 2.475 178.796 176.300 0.035 0.000 1.143 98 R CA 1.700 57.825 56.100 0.042 0.000 0.968 98 R CB -0.593 29.693 30.300 -0.024 0.000 0.863 98 R HN 0.357 nan 8.270 nan 0.000 0.444 99 R N -0.457 120.035 120.500 -0.013 0.000 2.066 99 R HA -0.002 4.223 4.340 -0.190 0.000 0.224 99 R C 2.327 178.687 176.300 0.099 0.000 1.122 99 R CA 1.291 57.418 56.100 0.045 0.000 0.974 99 R CB -0.357 29.984 30.300 0.069 0.000 0.871 99 R HN 0.452 nan 8.270 nan 0.000 0.435 100 W N -0.310 121.042 121.300 0.086 0.000 2.658 100 W HA 0.024 4.569 4.660 -0.191 0.000 0.263 100 W C 0.935 177.509 176.519 0.091 0.000 1.274 100 W CA 0.196 57.583 57.345 0.070 0.000 1.343 100 W CB -0.264 29.229 29.460 0.056 0.000 1.106 100 W HN 0.066 nan 8.180 nan 0.000 0.615 101 Y N 0.055 120.132 120.300 -0.371 0.000 2.569 101 Y HA 0.095 4.530 4.550 -0.192 0.000 0.278 101 Y C 2.321 178.003 175.900 -0.363 0.000 1.130 101 Y CA 1.021 58.857 58.100 -0.439 0.000 1.280 101 Y CB -1.006 36.843 38.460 -1.018 0.000 1.379 101 Y HN -0.258 nan 8.280 nan 0.000 0.508 102 Y N 0.545 120.784 120.300 -0.102 0.000 2.439 102 Y HA 0.147 4.584 4.550 -0.189 0.000 0.292 102 Y C 1.990 177.819 175.900 -0.118 0.000 1.130 102 Y CA 1.266 59.301 58.100 -0.108 0.000 1.254 102 Y CB -0.271 38.166 38.460 -0.037 0.000 1.000 102 Y HN 0.390 nan 8.280 nan 0.000 0.554 103 G N 0.250 109.069 108.800 0.031 0.000 2.141 103 G HA2 -0.256 3.590 3.960 -0.190 0.000 0.231 103 G HA3 -0.256 3.590 3.960 -0.190 0.000 0.231 103 G C -0.262 174.652 174.900 0.023 0.000 0.984 103 G CA -0.209 44.897 45.100 0.009 0.000 0.660 103 G HN 0.393 nan 8.290 nan 0.000 0.525 104 E N 2.143 122.364 120.200 0.035 0.000 2.328 104 E HA 0.362 4.598 4.350 -0.190 0.000 0.265 104 E C 1.297 177.903 176.600 0.011 0.000 1.057 104 E CA 0.522 56.929 56.400 0.011 0.000 0.916 104 E CB 0.523 30.220 29.700 -0.004 0.000 0.993 104 E HN 0.515 nan 8.360 nan 0.000 0.446 105 T N 0.905 115.462 114.554 0.005 0.000 2.754 105 T HA 0.067 4.303 4.350 -0.190 0.000 0.286 105 T C 1.144 175.844 174.700 0.001 0.000 0.997 105 T CA -0.778 61.327 62.100 0.007 0.000 0.982 105 T CB 0.665 69.536 68.868 0.004 0.000 1.027 105 T HN 0.241 nan 8.240 nan 0.000 0.529 106 N N 0.800 119.501 118.700 0.002 0.000 2.094 106 N HA -0.116 4.510 4.740 -0.190 0.000 0.191 106 N C 1.724 177.229 175.510 -0.009 0.000 1.023 106 N CA 1.459 54.507 53.050 -0.005 0.000 0.857 106 N CB -0.504 37.981 38.487 -0.003 0.000 1.013 106 N HN 0.686 nan 8.380 nan 0.000 0.426 107 E N 0.477 120.674 120.200 -0.005 0.000 2.107 107 E HA 0.076 4.311 4.350 -0.190 0.000 0.191 107 E C 2.099 178.689 176.600 -0.016 0.000 0.982 107 E CA 0.273 56.669 56.400 -0.007 0.000 0.809 107 E CB -0.174 29.525 29.700 -0.001 0.000 0.756 107 E HN 0.357 nan 8.360 nan 0.000 0.459 108 I N 0.100 120.659 120.570 -0.017 0.000 2.179 108 I HA -0.262 3.794 4.170 -0.190 0.000 0.242 108 I C 1.978 178.073 176.117 -0.037 0.000 1.088 108 I CA 0.813 62.097 61.300 -0.026 0.000 1.357 108 I CB -0.197 37.789 38.000 -0.023 0.000 1.051 108 I HN 0.014 nan 8.210 nan 0.000 0.409 109 V N 1.032 120.926 119.914 -0.033 0.000 2.343 109 V HA -0.301 3.704 4.120 -0.190 0.000 0.247 109 V C 2.707 178.770 176.094 -0.052 0.000 1.051 109 V CA 1.999 64.274 62.300 -0.043 0.000 1.036 109 V CB -1.082 30.721 31.823 -0.033 0.000 0.654 109 V HN 0.502 nan 8.190 nan 0.000 0.451 110 A N -0.069 122.726 122.820 -0.043 0.000 1.933 110 A HA -0.246 3.959 4.320 -0.190 0.000 0.218 110 A C 1.982 179.533 177.584 -0.054 0.000 1.175 110 A CA 2.018 54.027 52.037 -0.048 0.000 0.628 110 A CB -0.592 18.392 19.000 -0.026 0.000 0.814 110 A HN 0.546 nan 8.150 nan 0.000 0.444 111 D N -0.220 120.153 120.400 -0.046 0.000 2.144 111 D HA -0.098 4.428 4.640 -0.190 0.000 0.200 111 D C 1.903 178.164 176.300 -0.065 0.000 0.978 111 D CA 1.218 55.190 54.000 -0.048 0.000 0.833 111 D CB -0.256 40.521 40.800 -0.038 0.000 0.961 111 D HN 0.477 nan 8.370 nan 0.000 0.470 112 K N 0.376 120.731 120.400 -0.074 0.000 2.057 112 K HA -0.063 4.143 4.320 -0.190 0.000 0.207 112 K C 2.156 178.686 176.600 -0.116 0.000 1.049 112 K CA 0.533 56.761 56.287 -0.098 0.000 0.931 112 K CB -0.031 32.409 32.500 -0.099 0.000 0.714 112 K HN -0.003 nan 8.250 nan 0.000 0.440 113 V N 1.263 121.112 119.914 -0.108 0.000 2.358 113 V HA -0.241 3.764 4.120 -0.190 0.000 0.246 113 V C 2.330 178.349 176.094 -0.124 0.000 1.047 113 V CA 2.026 64.250 62.300 -0.125 0.000 1.035 113 V CB -0.568 31.174 31.823 -0.134 0.000 0.658 113 V HN 0.349 nan 8.190 nan 0.000 0.452 114 A N -0.051 122.706 122.820 -0.104 0.000 1.902 114 A HA -0.094 4.112 4.320 -0.190 0.000 0.217 114 A C 2.437 179.980 177.584 -0.069 0.000 1.181 114 A CA 2.014 53.998 52.037 -0.088 0.000 0.623 114 A CB -0.802 18.159 19.000 -0.064 0.000 0.818 114 A HN 0.555 nan 8.150 nan 0.000 0.443 115 A N 0.042 122.820 122.820 -0.070 0.000 1.883 115 A HA 0.091 4.297 4.320 -0.190 0.000 0.217 115 A C 2.547 180.093 177.584 -0.064 0.000 1.186 115 A CA 2.409 54.409 52.037 -0.061 0.000 0.624 115 A CB -1.183 17.773 19.000 -0.074 0.000 0.822 115 A HN 1.122 nan 8.150 nan 0.000 0.444 116 A N -0.631 122.113 122.820 -0.126 0.000 1.883 116 A HA -0.058 4.147 4.320 -0.190 0.000 0.217 116 A C 2.248 179.861 177.584 0.048 0.000 1.186 116 A CA 2.005 53.942 52.037 -0.167 0.000 0.624 116 A CB -1.067 17.751 19.000 -0.303 0.000 0.822 116 A HN 0.466 nan 8.150 nan 0.000 0.444 117 V N -0.200 119.705 119.914 -0.015 0.000 2.343 117 V HA -0.242 3.763 4.120 -0.190 0.000 0.247 117 V C 3.021 179.125 176.094 0.017 0.000 1.051 117 V CA 1.903 64.197 62.300 -0.010 0.000 1.036 117 V CB -1.239 30.533 31.823 -0.084 0.000 0.654 117 V HN 0.625 nan 8.190 nan 0.000 0.451 118 A N -0.550 122.276 122.820 0.010 0.000 1.972 118 A HA -0.157 4.049 4.320 -0.190 0.000 0.219 118 A C 2.230 179.845 177.584 0.052 0.000 1.169 118 A CA 1.931 53.979 52.037 0.018 0.000 0.635 118 A CB -0.452 18.551 19.000 0.006 0.000 0.810 118 A HN 0.509 nan 8.150 nan 0.000 0.446 119 S N -1.048 114.720 115.700 0.114 0.000 2.671 119 S HA 0.376 4.732 4.470 -0.190 0.000 0.220 119 S C 1.167 175.866 174.600 0.164 0.000 0.951 119 S CA 0.609 58.915 58.200 0.177 0.000 0.932 119 S CB -0.225 63.145 63.200 0.284 0.000 0.777 119 S HN 1.585 nan 8.310 nan 0.000 0.508 120 G N 1.215 110.069 108.800 0.091 0.000 2.182 120 G HA2 -0.253 3.592 3.960 -0.190 0.000 0.248 120 G HA3 -0.253 3.592 3.960 -0.190 0.000 0.248 120 G C -0.183 174.638 174.900 -0.132 0.000 1.042 120 G CA -0.423 44.657 45.100 -0.032 0.000 0.775 120 G HN 0.423 nan 8.290 nan 0.000 0.501 121 F N 0.139 120.028 119.950 -0.101 0.000 2.397 121 F HA 0.690 5.100 4.527 -0.195 0.000 0.331 121 F C 1.066 176.704 175.800 -0.271 0.000 1.090 121 F CA -0.988 56.923 58.000 -0.148 0.000 1.065 121 F CB 1.119 40.059 39.000 -0.099 0.000 1.184 121 F HN -0.048 nan 8.300 nan 0.000 0.499 122 M N 3.242 122.639 119.600 -0.338 0.000 2.217 122 M HA 0.288 4.654 4.480 -0.190 0.000 0.354 122 M C -0.760 175.301 176.300 -0.397 0.000 1.225 122 M CA -0.285 54.620 55.300 -0.657 0.000 1.137 122 M CB 0.937 32.480 32.600 -1.762 0.000 1.576 122 M HN 0.167 nan 8.290 nan 0.000 0.461 123 V N 5.457 125.209 119.914 -0.271 0.000 2.444 123 V HA 0.451 4.457 4.120 -0.190 0.000 0.294 123 V C -0.012 176.064 176.094 -0.031 0.000 1.022 123 V CA -0.634 61.607 62.300 -0.099 0.000 0.850 123 V CB 2.008 33.766 31.823 -0.108 0.000 0.992 123 V HN 0.677 nan 8.190 nan 0.000 0.426 124 I N 4.631 125.253 120.570 0.087 0.000 2.291 124 I HA 0.527 4.582 4.170 -0.190 0.000 0.290 124 I C 0.627 176.782 176.117 0.063 0.000 1.050 124 I CA -0.122 61.251 61.300 0.122 0.000 1.245 124 I CB 1.152 39.279 38.000 0.212 0.000 1.405 124 I HN 0.683 nan 8.210 nan 0.000 0.478 125 A N 6.500 129.336 122.820 0.027 0.000 2.260 125 A HA 0.529 4.735 4.320 -0.190 0.000 0.308 125 A C -0.340 177.255 177.584 0.019 0.000 1.254 125 A CA -0.387 51.652 52.037 0.002 0.000 0.874 125 A CB 0.379 19.352 19.000 -0.044 0.000 1.153 125 A HN 0.779 nan 8.150 nan 0.000 0.527 126 C N 3.488 122.798 119.300 0.016 0.000 2.350 126 C HA 0.732 5.077 4.460 -0.190 0.000 0.348 126 C C 0.469 175.442 174.990 -0.029 0.000 1.260 126 C CA -0.460 58.554 59.018 -0.006 0.000 1.966 126 C CB -0.883 26.851 27.740 -0.010 0.000 2.380 126 C HN 0.756 nan 8.230 nan 0.000 0.535 127 I N 0.497 121.048 120.570 -0.033 0.000 3.145 127 I HA 1.045 5.100 4.170 -0.190 0.000 0.313 127 I C -0.105 175.985 176.117 -0.046 0.000 1.122 127 I CA -0.604 60.687 61.300 -0.014 0.000 0.987 127 I CB 2.297 40.311 38.000 0.024 0.000 1.236 127 I HN 0.821 nan 8.210 nan 0.000 0.453 128 G N 1.898 110.693 108.800 -0.008 0.000 2.368 128 G HA2 0.322 4.168 3.960 -0.190 0.000 0.303 128 G HA3 0.322 4.168 3.960 -0.190 0.000 0.303 128 G C -1.865 173.044 174.900 0.014 0.000 1.590 128 G CA -0.674 44.392 45.100 -0.056 0.000 0.938 128 G HN 0.995 nan 8.290 nan 0.000 0.675 129 E N 0.072 120.324 120.200 0.087 0.000 2.250 129 E HA 0.672 4.907 4.350 -0.190 0.000 0.269 129 E C 0.565 177.256 176.600 0.152 0.000 1.018 129 E CA -0.074 56.410 56.400 0.139 0.000 0.873 129 E CB 1.297 31.128 29.700 0.217 0.000 1.134 129 E HN 0.852 nan 8.360 nan 0.000 0.403 130 T N -0.594 114.055 114.554 0.158 0.000 2.788 130 T HA 0.126 4.362 4.350 -0.190 0.000 0.280 130 T C 1.343 176.224 174.700 0.303 0.000 0.984 130 T CA -0.417 61.788 62.100 0.175 0.000 0.972 130 T CB 0.636 69.554 68.868 0.083 0.000 1.039 130 T HN 0.455 nan 8.240 nan 0.000 0.530 131 L N 0.749 122.128 121.223 0.260 0.000 2.012 131 L HA -0.079 4.147 4.340 -0.190 0.000 0.210 131 L C 2.675 179.542 176.870 -0.004 0.000 1.073 131 L CA 1.939 56.837 54.840 0.096 0.000 0.748 131 L CB -1.144 40.932 42.059 0.027 0.000 0.891 131 L HN 0.754 nan 8.230 nan 0.000 0.431 132 Q N -0.193 119.617 119.800 0.017 0.000 2.119 132 Q HA -0.171 4.055 4.340 -0.190 0.000 0.201 132 Q C 2.174 178.184 176.000 0.017 0.000 0.972 132 Q CA 1.868 57.671 55.803 -0.001 0.000 0.847 132 Q CB -0.215 28.524 28.738 0.002 0.000 0.903 132 Q HN 0.613 nan 8.270 nan 0.000 0.433 133 E N -0.176 120.056 120.200 0.054 0.000 2.077 133 E HA -0.231 4.004 4.350 -0.190 0.000 0.193 133 E C 1.952 178.597 176.600 0.075 0.000 0.989 133 E CA 1.111 57.552 56.400 0.068 0.000 0.800 133 E CB -0.041 29.716 29.700 0.095 0.000 0.746 133 E HN 0.076 nan 8.360 nan 0.000 0.452 134 R N 1.611 122.170 120.500 0.098 0.000 2.070 134 R HA -0.158 4.068 4.340 -0.190 0.000 0.233 134 R C 1.745 178.035 176.300 -0.018 0.000 1.137 134 R CA 1.943 58.088 56.100 0.076 0.000 0.945 134 R CB -0.302 30.037 30.300 0.064 0.000 0.845 134 R HN 0.147 nan 8.270 nan 0.000 0.430 135 E N -0.086 120.073 120.200 -0.068 0.000 2.110 135 E HA -0.134 4.102 4.350 -0.190 0.000 0.193 135 E C 1.475 178.053 176.600 -0.036 0.000 0.988 135 E CA 1.632 57.986 56.400 -0.077 0.000 0.804 135 E CB -0.092 29.555 29.700 -0.089 0.000 0.745 135 E HN 0.553 nan 8.360 nan 0.000 0.458 136 S N -0.648 115.043 115.700 -0.014 0.000 2.650 136 S HA 0.180 4.535 4.470 -0.190 0.000 0.219 136 S C 1.453 176.058 174.600 0.008 0.000 0.960 136 S CA 0.214 58.412 58.200 -0.003 0.000 0.925 136 S CB 0.372 63.574 63.200 0.003 0.000 0.775 136 S HN 0.371 nan 8.310 nan 0.000 0.525 137 G N 1.848 110.656 108.800 0.013 0.000 2.160 137 G HA2 -0.291 3.554 3.960 -0.190 0.000 0.251 137 G HA3 -0.291 3.554 3.960 -0.190 0.000 0.251 137 G C 0.534 175.454 174.900 0.034 0.000 1.008 137 G CA 0.263 45.376 45.100 0.023 0.000 0.724 137 G HN 0.578 nan 8.290 nan 0.000 0.514 138 R N -0.385 120.140 120.500 0.042 0.000 2.466 138 R HA 0.214 4.440 4.340 -0.190 0.000 0.279 138 R C 2.084 178.422 176.300 0.063 0.000 0.976 138 R CA 0.505 56.632 56.100 0.046 0.000 1.081 138 R CB -0.012 30.311 30.300 0.039 0.000 1.215 138 R HN 0.316 nan 8.270 nan 0.000 0.546 139 T N 1.060 115.665 114.554 0.084 0.000 2.720 139 T HA -0.215 4.021 4.350 -0.190 0.000 0.268 139 T C 2.009 176.753 174.700 0.073 0.000 1.037 139 T CA 1.773 63.943 62.100 0.116 0.000 1.144 139 T CB -0.027 68.936 68.868 0.158 0.000 0.864 139 T HN 0.413 nan 8.240 nan 0.000 0.444 140 A N 0.987 123.835 122.820 0.046 0.000 1.845 140 A HA -0.052 4.153 4.320 -0.190 0.000 0.215 140 A C 2.602 180.189 177.584 0.004 0.000 1.195 140 A CA 1.555 53.603 52.037 0.018 0.000 0.616 140 A CB -1.107 17.907 19.000 0.024 0.000 0.832 140 A HN 0.336 nan 8.150 nan 0.000 0.443 141 V N -0.201 119.723 119.914 0.017 0.000 2.332 141 V HA -0.259 3.746 4.120 -0.190 0.000 0.248 141 V C 2.573 178.666 176.094 -0.003 0.000 1.055 141 V CA 2.079 64.385 62.300 0.011 0.000 1.038 141 V CB -0.946 30.890 31.823 0.023 0.000 0.651 141 V HN 0.370 nan 8.190 nan 0.000 0.450 142 V N 0.628 120.552 119.914 0.016 0.000 2.237 142 V HA -0.215 3.791 4.120 -0.190 0.000 0.245 142 V C 2.581 178.672 176.094 -0.004 0.000 1.046 142 V CA 2.235 64.547 62.300 0.019 0.000 1.007 142 V CB -0.667 31.188 31.823 0.052 0.000 0.638 142 V HN 0.553 nan 8.190 nan 0.000 0.445 143 V N -1.381 118.537 119.914 0.006 0.000 2.407 143 V HA -0.200 3.805 4.120 -0.190 0.000 0.248 143 V C 2.173 178.184 176.094 -0.138 0.000 1.055 143 V CA 1.907 64.198 62.300 -0.016 0.000 1.049 143 V CB -0.882 30.965 31.823 0.040 0.000 0.662 143 V HN 0.462 nan 8.190 nan 0.000 0.455 144 L N 0.204 121.313 121.223 -0.190 0.000 2.156 144 L HA -0.073 4.153 4.340 -0.190 0.000 0.208 144 L C 2.810 179.461 176.870 -0.365 0.000 1.095 144 L CA 1.818 56.413 54.840 -0.409 0.000 0.770 144 L CB -1.034 40.809 42.059 -0.359 0.000 0.914 144 L HN 0.339 nan 8.230 nan 0.000 0.439 145 T N -0.648 113.805 114.554 -0.167 0.000 2.746 145 T HA -0.207 4.029 4.350 -0.190 0.000 0.267 145 T C 1.918 176.556 174.700 -0.103 0.000 1.039 145 T CA 1.286 63.329 62.100 -0.096 0.000 1.142 145 T CB -0.097 68.751 68.868 -0.034 0.000 0.866 145 T HN 0.382 nan 8.240 nan 0.000 0.444 146 Q N 0.106 119.845 119.800 -0.102 0.000 2.050 146 Q HA 0.032 4.258 4.340 -0.190 0.000 0.202 146 Q C 2.333 178.265 176.000 -0.114 0.000 0.980 146 Q CA 1.199 56.956 55.803 -0.078 0.000 0.840 146 Q CB -0.243 28.467 28.738 -0.048 0.000 0.898 146 Q HN 0.474 nan 8.270 nan 0.000 0.424 147 I N 0.202 120.642 120.570 -0.216 0.000 2.439 147 I HA -0.186 3.869 4.170 -0.190 0.000 0.251 147 I C 2.064 178.033 176.117 -0.247 0.000 1.139 147 I CA 0.660 61.816 61.300 -0.239 0.000 1.438 147 I CB -0.052 37.750 38.000 -0.331 0.000 1.085 147 I HN 0.145 nan 8.210 nan 0.000 0.427 148 A N 0.669 123.265 122.820 -0.375 0.000 1.933 148 A HA -0.174 4.032 4.320 -0.190 0.000 0.218 148 A C 2.445 180.087 177.584 0.097 0.000 1.175 148 A CA 1.682 53.704 52.037 -0.024 0.000 0.628 148 A CB -0.872 18.171 19.000 0.072 0.000 0.814 148 A HN 0.535 nan 8.150 nan 0.000 0.444 149 A N -0.010 122.821 122.820 0.018 0.000 1.902 149 A HA -0.073 4.132 4.320 -0.190 0.000 0.217 149 A C 2.111 179.717 177.584 0.036 0.000 1.181 149 A CA 1.495 53.550 52.037 0.031 0.000 0.623 149 A CB -0.582 18.419 19.000 0.002 0.000 0.818 149 A HN 0.489 nan 8.150 nan 0.000 0.443 150 I N -0.178 120.402 120.570 0.016 0.000 2.179 150 I HA -0.292 3.764 4.170 -0.190 0.000 0.242 150 I C 2.919 179.062 176.117 0.043 0.000 1.088 150 I CA 1.200 62.495 61.300 -0.008 0.000 1.357 150 I CB -0.283 37.687 38.000 -0.049 0.000 1.051 150 I HN 0.347 nan 8.210 nan 0.000 0.409 151 A N 0.256 123.203 122.820 0.213 0.000 2.015 151 A HA -0.234 3.971 4.320 -0.190 0.000 0.219 151 A C 2.334 180.084 177.584 0.277 0.000 1.163 151 A CA 1.516 53.804 52.037 0.419 0.000 0.646 151 A CB -0.514 18.971 19.000 0.808 0.000 0.806 151 A HN 0.373 nan 8.150 nan 0.000 0.448 152 K N -0.386 120.131 120.400 0.194 0.000 2.283 152 K HA -0.106 4.100 4.320 -0.190 0.000 0.202 152 K C 0.817 177.468 176.600 0.086 0.000 1.048 152 K CA 1.119 57.488 56.287 0.137 0.000 0.948 152 K CB 0.047 32.611 32.500 0.107 0.000 0.742 152 K HN 0.182 nan 8.250 nan 0.000 0.458 153 K N 0.449 120.882 120.400 0.055 0.000 2.372 153 K HA 0.205 4.410 4.320 -0.190 0.000 0.200 153 K C 0.042 176.641 176.600 -0.002 0.000 1.022 153 K CA 0.119 56.415 56.287 0.016 0.000 1.125 153 K CB 0.484 32.977 32.500 -0.012 0.000 0.855 153 K HN 0.151 nan 8.250 nan 0.000 0.524 154 L N 1.459 122.695 121.223 0.021 0.000 2.333 154 L HA 0.399 4.625 4.340 -0.190 0.000 0.269 154 L C 0.165 177.090 176.870 0.092 0.000 1.010 154 L CA -1.063 53.772 54.840 -0.009 0.000 0.818 154 L CB 1.798 43.756 42.059 -0.168 0.000 1.306 154 L HN -0.057 nan 8.230 nan 0.000 0.430 155 K N 0.377 120.826 120.400 0.081 0.000 2.139 155 K HA 0.378 4.583 4.320 -0.190 0.000 0.243 155 K C 0.396 177.133 176.600 0.228 0.000 0.983 155 K CA -0.899 55.464 56.287 0.128 0.000 0.890 155 K CB 1.963 34.508 32.500 0.075 0.000 1.090 155 K HN 0.439 nan 8.250 nan 0.000 0.445 156 K N 0.620 121.149 120.400 0.216 0.000 2.034 156 K HA -0.266 3.940 4.320 -0.190 0.000 0.214 156 K C 1.917 178.695 176.600 0.297 0.000 1.051 156 K CA 2.154 58.595 56.287 0.258 0.000 0.931 156 K CB -0.569 31.991 32.500 0.100 0.000 0.715 156 K HN 0.737 nan 8.250 nan 0.000 0.446 157 A N 1.203 124.121 122.820 0.164 0.000 2.070 157 A HA -0.172 4.034 4.320 -0.190 0.000 0.220 157 A C 1.460 179.113 177.584 0.116 0.000 1.159 157 A CA 1.870 53.979 52.037 0.120 0.000 0.656 157 A CB -0.405 18.635 19.000 0.066 0.000 0.800 157 A HN 0.423 nan 8.150 nan 0.000 0.453 158 D N -1.022 119.438 120.400 0.100 0.000 2.218 158 D HA -0.158 4.368 4.640 -0.190 0.000 0.204 158 D C 1.360 177.621 176.300 -0.065 0.000 0.976 158 D CA 0.860 54.840 54.000 -0.032 0.000 0.853 158 D CB -0.352 40.367 40.800 -0.135 0.000 0.939 158 D HN 0.761 nan 8.370 nan 0.000 0.481 159 W N 1.718 123.021 121.300 0.006 0.000 2.421 159 W HA 0.012 4.691 4.660 0.031 0.000 0.270 159 W C 2.456 178.974 176.519 -0.002 0.000 1.233 159 W CA 0.808 58.159 57.345 0.010 0.000 1.226 159 W CB -0.451 29.024 29.460 0.024 0.000 1.121 159 W HN -0.069 nan 8.180 nan 0.000 0.579 160 A N 0.237 123.162 122.820 0.174 0.000 2.024 160 A HA -0.184 4.022 4.320 -0.190 0.000 0.220 160 A C 1.908 179.498 177.584 0.010 0.000 1.164 160 A CA 1.428 53.518 52.037 0.087 0.000 0.643 160 A CB -0.323 18.712 19.000 0.058 0.000 0.806 160 A HN 0.049 nan 8.150 nan 0.000 0.451 161 K N -0.752 119.622 120.400 -0.043 0.000 2.374 161 K HA 0.280 4.485 4.320 -0.190 0.000 0.196 161 K C -0.188 176.307 176.600 -0.176 0.000 1.023 161 K CA 0.137 56.342 56.287 -0.137 0.000 1.103 161 K CB 0.318 32.737 32.500 -0.136 0.000 0.848 161 K HN 0.299 nan 8.250 nan 0.000 0.528 162 V N 1.360 121.208 119.914 -0.109 0.000 2.547 162 V HA 0.385 4.391 4.120 -0.190 0.000 0.299 162 V C -0.188 175.915 176.094 0.014 0.000 1.040 162 V CA -0.911 61.320 62.300 -0.116 0.000 0.913 162 V CB 2.330 33.988 31.823 -0.275 0.000 0.992 162 V HN -0.247 nan 8.190 nan 0.000 0.449 163 V N 4.918 124.848 119.914 0.026 0.000 2.709 163 V HA 0.513 4.519 4.120 -0.190 0.000 0.308 163 V C -0.698 175.458 176.094 0.103 0.000 1.062 163 V CA -0.585 61.780 62.300 0.109 0.000 0.901 163 V CB 2.132 34.054 31.823 0.165 0.000 1.003 163 V HN 0.577 nan 8.190 nan 0.000 0.425 164 I N 3.507 124.151 120.570 0.123 0.000 2.359 164 I HA 0.627 4.683 4.170 -0.190 0.000 0.294 164 I C 0.456 176.618 176.117 0.076 0.000 0.987 164 I CA -0.376 60.980 61.300 0.095 0.000 1.225 164 I CB 1.569 39.633 38.000 0.107 0.000 1.366 164 I HN 0.732 nan 8.210 nan 0.000 0.466 165 A N 7.171 130.029 122.820 0.063 0.000 2.256 165 A HA 0.387 4.593 4.320 -0.190 0.000 0.317 165 A C -1.017 176.578 177.584 0.018 0.000 1.318 165 A CA -0.480 51.588 52.037 0.051 0.000 0.894 165 A CB 0.210 19.246 19.000 0.059 0.000 1.165 165 A HN 0.571 nan 8.150 nan 0.000 0.525 166 Y N 2.236 122.471 120.300 -0.109 0.000 2.383 166 Y HA 0.472 4.905 4.550 -0.195 0.000 0.344 166 Y C -0.148 175.664 175.900 -0.147 0.000 0.986 166 Y CA -0.262 57.767 58.100 -0.119 0.000 1.175 166 Y CB 0.734 39.096 38.460 -0.162 0.000 1.152 166 Y HN 0.668 nan 8.280 nan 0.000 0.511 167 E N 8.773 128.428 120.200 -0.909 0.000 2.279 167 E HA 0.256 4.491 4.350 -0.190 0.000 0.252 167 E C -2.789 173.247 176.600 -0.940 0.000 0.894 167 E CA -2.338 53.518 56.400 -0.907 0.000 0.785 167 E CB 1.472 30.839 29.700 -0.556 0.000 1.237 167 E HN 0.484 nan 8.360 nan 0.000 0.418 168 P HA -0.046 nan 4.420 nan 0.000 0.267 168 P C 0.987 177.785 177.300 -0.837 0.000 1.209 168 P CA -0.037 62.502 63.100 -0.935 0.000 0.763 168 P CB 0.887 31.746 31.700 -1.403 0.000 0.816 169 V N 4.084 123.710 119.914 -0.480 0.000 2.392 169 V HA -0.200 3.806 4.120 -0.190 0.000 0.249 169 V C 1.866 177.826 176.094 -0.224 0.000 1.059 169 V CA 1.712 63.859 62.300 -0.256 0.000 1.051 169 V CB -1.303 30.471 31.823 -0.082 0.000 0.658 169 V HN 0.740 nan 8.190 nan 0.000 0.455 170 W N 0.380 121.644 121.300 -0.060 0.000 2.721 170 W HA 0.203 4.750 4.660 -0.188 0.000 0.245 170 W C 1.701 178.210 176.519 -0.017 0.000 1.276 170 W CA 0.721 58.038 57.345 -0.047 0.000 1.342 170 W CB -0.670 28.774 29.460 -0.026 0.000 1.135 170 W HN 0.318 nan 8.180 nan 0.000 0.654 171 A N 0.822 123.384 122.820 -0.431 0.000 2.303 171 A HA 0.265 4.471 4.320 -0.190 0.000 0.217 171 A C 0.785 178.276 177.584 -0.154 0.000 1.205 171 A CA -0.262 51.609 52.037 -0.276 0.000 0.875 171 A CB -0.389 18.285 19.000 -0.543 0.000 0.910 171 A HN 0.175 nan 8.150 nan 0.000 0.501 172 I N 0.848 121.319 120.570 -0.164 0.000 2.363 172 I HA 0.324 4.380 4.170 -0.190 0.000 0.292 172 I C 1.470 177.584 176.117 -0.005 0.000 1.075 172 I CA 0.689 61.939 61.300 -0.084 0.000 1.333 172 I CB 0.346 38.300 38.000 -0.077 0.000 1.415 172 I HN 0.404 nan 8.210 nan 0.000 0.502 173 G N 4.306 113.112 108.800 0.010 0.000 2.166 173 G HA2 -0.352 3.494 3.960 -0.190 0.000 0.260 173 G HA3 -0.352 3.494 3.960 -0.190 0.000 0.260 173 G C 0.825 175.741 174.900 0.027 0.000 0.986 173 G CA 0.893 46.007 45.100 0.023 0.000 0.683 173 G HN 0.706 nan 8.290 nan 0.000 0.527 174 T N -3.489 111.087 114.554 0.036 0.000 3.037 174 T HA 0.443 4.679 4.350 -0.190 0.000 0.252 174 T C 2.383 177.120 174.700 0.062 0.000 1.073 174 T CA 1.587 63.718 62.100 0.052 0.000 1.091 174 T CB 0.459 69.376 68.868 0.082 0.000 0.935 174 T HN 2.107 nan 8.240 nan 0.000 0.488 175 G N 1.569 110.408 108.800 0.066 0.000 2.176 175 G HA2 -0.262 3.584 3.960 -0.190 0.000 0.253 175 G HA3 -0.262 3.584 3.960 -0.190 0.000 0.253 175 G C 0.019 174.979 174.900 0.100 0.000 0.979 175 G CA 0.219 45.361 45.100 0.070 0.000 0.641 175 G HN 0.826 nan 8.290 nan 0.000 0.530 176 K N 1.045 121.530 120.400 0.142 0.000 2.357 176 K HA 0.623 4.829 4.320 -0.190 0.000 0.251 176 K C 0.458 177.221 176.600 0.271 0.000 1.069 176 K CA -0.619 55.798 56.287 0.217 0.000 0.994 176 K CB 1.044 33.717 32.500 0.288 0.000 1.411 176 K HN 0.209 nan 8.250 nan 0.000 0.450 177 V N 3.534 123.579 119.914 0.218 0.000 2.924 177 V HA 0.402 4.408 4.120 -0.190 0.000 0.305 177 V C 0.080 176.352 176.094 0.297 0.000 1.073 177 V CA -0.129 62.308 62.300 0.228 0.000 1.098 177 V CB 0.934 32.850 31.823 0.156 0.000 1.000 177 V HN 0.920 nan 8.190 nan 0.000 0.484 178 A N 4.439 127.428 122.820 0.281 0.000 2.407 178 A HA 0.531 4.737 4.320 -0.190 0.000 0.248 178 A C 0.619 178.258 177.584 0.091 0.000 1.082 178 A CA 0.325 52.533 52.037 0.285 0.000 0.785 178 A CB 0.036 19.188 19.000 0.253 0.000 1.020 178 A HN 1.278 nan 8.150 nan 0.000 0.489 179 T N 0.337 114.963 114.554 0.120 0.000 2.813 179 T HA 0.315 4.551 4.350 -0.190 0.000 0.297 179 T C -1.830 172.858 174.700 -0.020 0.000 1.036 179 T CA -0.976 61.150 62.100 0.043 0.000 1.044 179 T CB 0.390 69.291 68.868 0.055 0.000 0.993 179 T HN 0.350 nan 8.240 nan 0.000 0.535 180 P HA -0.183 nan 4.420 nan 0.000 0.216 180 P C 1.837 179.109 177.300 -0.046 0.000 1.150 180 P CA 1.452 64.515 63.100 -0.062 0.000 0.843 180 P CB -0.056 31.622 31.700 -0.036 0.000 0.787 181 Q N -0.109 119.684 119.800 -0.012 0.000 2.084 181 Q HA -0.242 3.984 4.340 -0.190 0.000 0.202 181 Q C 2.115 178.129 176.000 0.022 0.000 0.978 181 Q CA 1.613 57.417 55.803 0.002 0.000 0.844 181 Q CB -0.689 28.057 28.738 0.013 0.000 0.898 181 Q HN 0.272 nan 8.270 nan 0.000 0.426 182 Q N 0.233 120.068 119.800 0.058 0.000 2.050 182 Q HA -0.126 4.100 4.340 -0.190 0.000 0.202 182 Q C 2.269 178.344 176.000 0.124 0.000 0.980 182 Q CA 1.487 57.366 55.803 0.126 0.000 0.840 182 Q CB -0.227 28.650 28.738 0.231 0.000 0.898 182 Q HN 0.579 nan 8.270 nan 0.000 0.424 183 A N 0.858 123.710 122.820 0.054 0.000 1.877 183 A HA -0.283 3.923 4.320 -0.190 0.000 0.216 183 A C 2.050 179.612 177.584 -0.037 0.000 1.186 183 A CA 1.816 53.870 52.037 0.028 0.000 0.620 183 A CB -0.639 18.186 19.000 -0.293 0.000 0.822 183 A HN 0.301 nan 8.150 nan 0.000 0.443 184 Q N 0.264 120.009 119.800 -0.092 0.000 2.084 184 Q HA -0.207 4.019 4.340 -0.190 0.000 0.202 184 Q C 1.946 177.941 176.000 -0.009 0.000 0.978 184 Q CA 2.390 58.144 55.803 -0.082 0.000 0.844 184 Q CB -0.449 28.245 28.738 -0.073 0.000 0.898 184 Q HN 0.760 nan 8.270 nan 0.000 0.426 185 E N -0.876 119.326 120.200 0.003 0.000 2.077 185 E HA -0.201 4.035 4.350 -0.190 0.000 0.193 185 E C 1.721 178.312 176.600 -0.014 0.000 0.989 185 E CA 1.104 57.508 56.400 0.007 0.000 0.800 185 E CB -0.250 29.462 29.700 0.020 0.000 0.746 185 E HN 0.456 nan 8.360 nan 0.000 0.452 186 A N 0.502 123.292 122.820 -0.049 0.000 1.873 186 A HA -0.183 4.023 4.320 -0.190 0.000 0.215 186 A C 1.852 179.326 177.584 -0.183 0.000 1.186 186 A CA 1.755 53.648 52.037 -0.241 0.000 0.616 186 A CB -0.885 17.691 19.000 -0.706 0.000 0.823 186 A HN 0.338 nan 8.150 nan 0.000 0.442 187 H N -0.208 118.741 119.070 -0.202 0.000 2.353 187 H HA 0.046 4.491 4.556 -0.185 0.000 0.300 187 H C 2.403 177.695 175.328 -0.061 0.000 1.090 187 H CA 1.512 57.500 56.048 -0.100 0.000 1.327 187 H CB -0.296 29.445 29.762 -0.034 0.000 1.383 187 H HN 0.498 nan 8.280 nan 0.000 0.508 188 A N 0.672 123.535 122.820 0.072 0.000 1.930 188 A HA -0.075 4.131 4.320 -0.190 0.000 0.217 188 A C 2.249 179.848 177.584 0.026 0.000 1.175 188 A CA 1.508 53.568 52.037 0.038 0.000 0.627 188 A CB -0.684 18.328 19.000 0.020 0.000 0.815 188 A HN 0.446 nan 8.150 nan 0.000 0.443 189 L N -1.800 119.428 121.223 0.009 0.000 2.217 189 L HA 0.065 4.291 4.340 -0.190 0.000 0.211 189 L C 2.032 178.930 176.870 0.047 0.000 1.107 189 L CA 1.438 56.292 54.840 0.024 0.000 0.783 189 L CB -0.668 41.394 42.059 0.005 0.000 0.919 189 L HN 0.275 nan 8.230 nan 0.000 0.442 190 I N -0.151 120.417 120.570 -0.003 0.000 2.202 190 I HA -0.195 3.860 4.170 -0.190 0.000 0.242 190 I C 2.961 179.139 176.117 0.102 0.000 1.091 190 I CA 1.401 62.712 61.300 0.017 0.000 1.368 190 I CB -0.338 37.621 38.000 -0.069 0.000 1.058 190 I HN 0.294 nan 8.210 nan 0.000 0.410 191 R N 0.390 120.925 120.500 0.060 0.000 2.096 191 R HA -0.186 4.039 4.340 -0.190 0.000 0.235 191 R C 2.517 178.847 176.300 0.051 0.000 1.127 191 R CA 1.754 57.886 56.100 0.053 0.000 0.968 191 R CB -0.190 30.131 30.300 0.034 0.000 0.861 191 R HN 0.229 nan 8.270 nan 0.000 0.440 192 S N -0.524 115.214 115.700 0.063 0.000 2.383 192 S HA -0.181 4.174 4.470 -0.190 0.000 0.227 192 S C 1.520 176.161 174.600 0.068 0.000 1.026 192 S CA 1.159 59.385 58.200 0.045 0.000 0.981 192 S CB -0.310 62.916 63.200 0.044 0.000 0.818 192 S HN 0.622 nan 8.310 nan 0.000 0.472 193 W N 1.509 122.776 121.300 -0.055 0.000 2.381 193 W HA -0.054 4.469 4.660 -0.230 0.000 0.301 193 W C 1.877 178.339 176.519 -0.096 0.000 1.205 193 W CA 1.263 58.575 57.345 -0.055 0.000 1.285 193 W CB -0.375 29.066 29.460 -0.031 0.000 1.133 193 W HN 0.084 nan 8.180 nan 0.000 0.521 194 V N 0.152 120.200 119.914 0.222 0.000 2.343 194 V HA -0.329 3.676 4.120 -0.190 0.000 0.247 194 V C 2.457 178.379 176.094 -0.286 0.000 1.051 194 V CA 2.107 64.355 62.300 -0.087 0.000 1.036 194 V CB -1.419 30.352 31.823 -0.087 0.000 0.654 194 V HN 0.325 nan 8.190 nan 0.000 0.451 195 S N -0.138 115.457 115.700 -0.174 0.000 2.353 195 S HA -0.227 4.128 4.470 -0.190 0.000 0.222 195 S C 2.273 176.737 174.600 -0.226 0.000 1.035 195 S CA 2.245 60.341 58.200 -0.174 0.000 1.025 195 S CB -0.340 62.799 63.200 -0.102 0.000 0.902 195 S HN 0.639 nan 8.310 nan 0.000 0.440 196 S N 1.233 116.782 115.700 -0.252 0.000 2.353 196 S HA -0.030 4.326 4.470 -0.190 0.000 0.222 196 S C 1.928 176.296 174.600 -0.387 0.000 1.035 196 S CA 1.148 59.177 58.200 -0.285 0.000 1.025 196 S CB -0.279 62.754 63.200 -0.280 0.000 0.902 196 S HN 0.426 nan 8.310 nan 0.000 0.440 197 K N 0.364 120.382 120.400 -0.637 0.000 2.314 197 K HA 0.246 4.452 4.320 -0.190 0.000 0.198 197 K C 1.486 177.793 176.600 -0.488 0.000 1.045 197 K CA 0.502 56.377 56.287 -0.687 0.000 0.988 197 K CB -0.052 31.663 32.500 -1.308 0.000 0.783 197 K HN 0.367 nan 8.250 nan 0.000 0.484 198 I N -1.308 118.973 120.570 -0.481 0.000 3.565 198 I HA 0.216 4.272 4.170 -0.190 0.000 0.287 198 I C 0.801 176.739 176.117 -0.299 0.000 1.193 198 I CA 0.404 61.460 61.300 -0.407 0.000 1.402 198 I CB -0.175 37.419 38.000 -0.676 0.000 1.284 198 I HN 0.067 nan 8.210 nan 0.000 0.454 199 G N 0.431 109.062 108.800 -0.280 0.000 2.306 199 G HA2 0.289 4.135 3.960 -0.190 0.000 0.340 199 G HA3 0.289 4.135 3.960 -0.190 0.000 0.340 199 G C 0.226 175.022 174.900 -0.172 0.000 1.630 199 G CA -0.200 44.786 45.100 -0.191 0.000 0.937 199 G HN 0.174 nan 8.290 nan 0.000 0.693 200 A N 0.618 123.364 122.820 -0.123 0.000 2.066 200 A HA 0.135 4.341 4.320 -0.190 0.000 0.218 200 A C 2.071 179.610 177.584 -0.076 0.000 1.157 200 A CA 2.317 54.296 52.037 -0.095 0.000 0.670 200 A CB -0.357 18.600 19.000 -0.072 0.000 0.804 200 A HN 0.971 nan 8.150 nan 0.000 0.453 201 D N 0.234 120.590 120.400 -0.074 0.000 2.097 201 D HA -0.124 4.402 4.640 -0.190 0.000 0.197 201 D C 1.758 178.028 176.300 -0.051 0.000 0.984 201 D CA 1.554 55.524 54.000 -0.049 0.000 0.826 201 D CB -1.120 39.657 40.800 -0.038 0.000 0.973 201 D HN 0.198 nan 8.370 nan 0.000 0.460 202 V N 1.518 121.377 119.914 -0.091 0.000 2.343 202 V HA -0.203 3.803 4.120 -0.190 0.000 0.247 202 V C 2.868 178.902 176.094 -0.099 0.000 1.051 202 V CA 1.885 64.121 62.300 -0.106 0.000 1.036 202 V CB -1.040 30.627 31.823 -0.260 0.000 0.654 202 V HN 0.384 nan 8.190 nan 0.000 0.451 203 A N 0.596 123.337 122.820 -0.132 0.000 1.917 203 A HA -0.175 4.031 4.320 -0.190 0.000 0.219 203 A C 2.384 179.950 177.584 -0.029 0.000 1.182 203 A CA 2.158 54.143 52.037 -0.087 0.000 0.633 203 A CB -1.241 17.704 19.000 -0.091 0.000 0.819 203 A HN 0.561 nan 8.150 nan 0.000 0.448 204 G N -1.231 107.554 108.800 -0.025 0.000 2.484 204 G HA2 -0.056 3.790 3.960 -0.190 0.000 0.218 204 G HA3 -0.056 3.790 3.960 -0.190 0.000 0.218 204 G C 1.271 176.181 174.900 0.017 0.000 1.130 204 G CA 0.800 45.897 45.100 -0.004 0.000 0.784 204 G HN 0.551 nan 8.290 nan 0.000 0.543 205 E N -0.612 119.603 120.200 0.025 0.000 2.452 205 E HA 0.111 4.347 4.350 -0.190 0.000 0.197 205 E C 0.395 177.042 176.600 0.077 0.000 1.022 205 E CA -0.493 55.937 56.400 0.050 0.000 0.890 205 E CB 0.346 30.077 29.700 0.053 0.000 0.918 205 E HN 0.330 nan 8.360 nan 0.000 0.496 206 L N 2.293 123.564 121.223 0.079 0.000 2.410 206 L HA 0.104 4.330 4.340 -0.190 0.000 0.273 206 L C -0.173 176.767 176.870 0.116 0.000 1.144 206 L CA -0.044 54.870 54.840 0.123 0.000 0.863 206 L CB 0.369 42.507 42.059 0.131 0.000 1.140 206 L HN -0.305 nan 8.230 nan 0.000 0.463 207 R N 5.782 126.363 120.500 0.135 0.000 2.248 207 R HA 0.455 4.681 4.340 -0.190 0.000 0.328 207 R C -0.800 175.577 176.300 0.129 0.000 1.067 207 R CA 0.196 56.375 56.100 0.132 0.000 0.924 207 R CB 0.158 30.548 30.300 0.151 0.000 1.013 207 R HN 0.614 nan 8.270 nan 0.000 0.454 208 I N 5.564 126.205 120.570 0.118 0.000 2.354 208 I HA 0.270 4.325 4.170 -0.190 0.000 0.286 208 I C -0.311 175.907 176.117 0.167 0.000 1.007 208 I CA -0.568 60.776 61.300 0.074 0.000 1.167 208 I CB 0.870 38.854 38.000 -0.027 0.000 1.320 208 I HN 0.281 nan 8.210 nan 0.000 0.458 209 L N 5.912 127.229 121.223 0.157 0.000 2.343 209 L HA 0.444 4.670 4.340 -0.190 0.000 0.275 209 L C -0.660 176.438 176.870 0.381 0.000 1.056 209 L CA -0.896 54.077 54.840 0.221 0.000 0.804 209 L CB 1.226 43.377 42.059 0.153 0.000 1.203 209 L HN 0.459 nan 8.230 nan 0.000 0.440 210 Y N 0.785 121.273 120.300 0.313 0.000 2.361 210 Y HA 0.694 5.130 4.550 -0.190 0.000 0.332 210 Y C 0.118 176.214 175.900 0.326 0.000 1.101 210 Y CA -0.442 57.894 58.100 0.393 0.000 1.137 210 Y CB 1.849 40.522 38.460 0.356 0.000 1.207 210 Y HN 0.546 nan 8.280 nan 0.000 0.463 211 G N 1.485 109.740 108.800 -0.908 0.000 2.659 211 G HA2 0.552 4.398 3.960 -0.190 0.000 0.296 211 G HA3 0.552 4.398 3.960 -0.190 0.000 0.296 211 G C -0.819 173.509 174.900 -0.953 0.000 1.369 211 G CA -0.659 44.065 45.100 -0.627 0.000 0.937 211 G HN 1.402 nan 8.290 nan 0.000 0.485 212 G N -0.387 108.181 108.800 -0.388 0.000 2.781 212 G HA2 0.403 4.249 3.960 -0.190 0.000 0.468 212 G HA3 0.403 4.249 3.960 -0.190 0.000 0.468 212 G C 0.359 175.277 174.900 0.030 0.000 1.186 212 G CA 0.228 45.189 45.100 -0.231 0.000 1.220 212 G HN 1.879 nan 8.290 nan 0.000 0.564 213 S N -1.876 113.851 115.700 0.045 0.000 3.561 213 S HA -0.222 4.133 4.470 -0.190 0.000 0.318 213 S C 0.993 175.666 174.600 0.122 0.000 1.181 213 S CA 0.795 59.047 58.200 0.087 0.000 0.916 213 S CB -1.411 61.849 63.200 0.099 0.000 0.966 213 S HN 1.803 nan 8.310 nan 0.000 0.550 214 V N 2.597 122.594 119.914 0.138 0.000 2.637 214 V HA 0.416 4.422 4.120 -0.190 0.000 0.296 214 V C 0.579 176.676 176.094 0.006 0.000 1.046 214 V CA 0.320 62.665 62.300 0.074 0.000 1.066 214 V CB 0.866 32.714 31.823 0.042 0.000 0.968 214 V HN 0.773 nan 8.190 nan 0.000 0.483 215 N N 2.922 121.596 118.700 -0.042 0.000 3.157 215 N HA 0.481 5.107 4.740 -0.190 0.000 0.291 215 N C 0.913 176.381 175.510 -0.069 0.000 1.515 215 N CA -0.176 52.858 53.050 -0.028 0.000 0.807 215 N CB 0.899 39.390 38.487 0.008 0.000 1.672 215 N HN 0.388 nan 8.380 nan 0.000 0.592 216 G N -0.272 108.508 108.800 -0.034 0.000 2.440 216 G HA2 -0.304 3.542 3.960 -0.190 0.000 0.218 216 G HA3 -0.304 3.542 3.960 -0.190 0.000 0.218 216 G C 0.888 175.761 174.900 -0.045 0.000 1.154 216 G CA 1.210 46.286 45.100 -0.041 0.000 0.767 216 G HN 0.704 nan 8.290 nan 0.000 0.552 217 K N 0.985 121.369 120.400 -0.027 0.000 2.062 217 K HA -0.065 4.141 4.320 -0.190 0.000 0.205 217 K C 1.978 178.562 176.600 -0.027 0.000 1.051 217 K CA 1.478 57.754 56.287 -0.019 0.000 0.941 217 K CB -0.284 32.213 32.500 -0.004 0.000 0.719 217 K HN 0.493 nan 8.250 nan 0.000 0.440 218 N N 0.908 119.584 118.700 -0.039 0.000 2.325 218 N HA 0.092 4.718 4.740 -0.190 0.000 0.182 218 N C 1.632 177.101 175.510 -0.068 0.000 1.088 218 N CA 0.608 53.637 53.050 -0.035 0.000 0.879 218 N CB 0.107 38.586 38.487 -0.012 0.000 0.983 218 N HN 0.164 nan 8.380 nan 0.000 0.471 219 A N 1.323 124.042 122.820 -0.169 0.000 1.877 219 A HA -0.076 4.129 4.320 -0.190 0.000 0.216 219 A C 2.276 179.845 177.584 -0.024 0.000 1.186 219 A CA 0.957 52.778 52.037 -0.361 0.000 0.620 219 A CB -0.511 18.097 19.000 -0.653 0.000 0.822 219 A HN 0.116 nan 8.150 nan 0.000 0.443 220 R N -0.345 120.155 120.500 -0.001 0.000 2.096 220 R HA -0.124 4.101 4.340 -0.190 0.000 0.240 220 R C 2.261 178.642 176.300 0.135 0.000 1.139 220 R CA 2.175 58.323 56.100 0.080 0.000 0.952 220 R CB -1.429 28.884 30.300 0.022 0.000 0.854 220 R HN 0.603 nan 8.270 nan 0.000 0.436 221 T N 1.829 116.431 114.554 0.080 0.000 2.746 221 T HA -0.095 4.141 4.350 -0.190 0.000 0.267 221 T C 2.048 176.802 174.700 0.090 0.000 1.039 221 T CA 1.098 63.238 62.100 0.066 0.000 1.142 221 T CB -0.201 68.685 68.868 0.030 0.000 0.866 221 T HN 0.156 nan 8.240 nan 0.000 0.444 222 L N -0.423 120.880 121.223 0.133 0.000 2.042 222 L HA -0.123 4.103 4.340 -0.190 0.000 0.210 222 L C 2.368 179.347 176.870 0.181 0.000 1.076 222 L CA 1.501 56.432 54.840 0.151 0.000 0.749 222 L CB -0.502 41.724 42.059 0.279 0.000 0.893 222 L HN 0.261 nan 8.230 nan 0.000 0.432 223 Y N 0.427 120.868 120.300 0.234 0.000 2.352 223 Y HA -0.229 4.206 4.550 -0.192 0.000 0.292 223 Y C 2.604 178.516 175.900 0.021 0.000 1.136 223 Y CA 1.072 59.234 58.100 0.105 0.000 1.227 223 Y CB 0.017 38.588 38.460 0.186 0.000 0.991 223 Y HN 0.215 nan 8.280 nan 0.000 0.545 224 Q N 0.234 120.081 119.800 0.078 0.000 2.291 224 Q HA -0.136 4.089 4.340 -0.190 0.000 0.206 224 Q C 0.470 176.408 176.000 -0.103 0.000 0.976 224 Q CA 0.862 56.661 55.803 -0.006 0.000 0.875 224 Q CB -0.524 28.232 28.738 0.030 0.000 0.927 224 Q HN 0.485 nan 8.270 nan 0.000 0.450 225 Q N 0.612 120.334 119.800 -0.129 0.000 2.361 225 Q HA -0.004 4.222 4.340 -0.190 0.000 0.276 225 Q C 1.114 177.002 176.000 -0.186 0.000 1.022 225 Q CA 0.209 55.925 55.803 -0.144 0.000 0.898 225 Q CB 0.427 29.070 28.738 -0.158 0.000 1.246 225 Q HN 0.220 nan 8.270 nan 0.000 0.410 226 R N 1.986 122.410 120.500 -0.127 0.000 2.117 226 R HA -0.162 4.063 4.340 -0.190 0.000 0.243 226 R C 0.038 176.266 176.300 -0.120 0.000 1.143 226 R CA 1.664 57.697 56.100 -0.111 0.000 0.968 226 R CB 0.371 30.632 30.300 -0.064 0.000 0.863 226 R HN 0.598 nan 8.270 nan 0.000 0.444 227 D N 0.005 120.342 120.400 -0.106 0.000 2.402 227 D HA 0.083 4.609 4.640 -0.190 0.000 0.216 227 D C -0.669 175.622 176.300 -0.015 0.000 1.128 227 D CA 0.040 54.021 54.000 -0.033 0.000 0.833 227 D CB 0.994 41.822 40.800 0.048 0.000 0.971 227 D HN -0.016 nan 8.370 nan 0.000 0.503 228 V N 1.608 121.391 119.914 -0.217 0.000 2.406 228 V HA 0.151 4.157 4.120 -0.190 0.000 0.272 228 V C 0.613 176.529 176.094 -0.296 0.000 1.043 228 V CA -0.250 61.881 62.300 -0.282 0.000 0.915 228 V CB 1.203 32.770 31.823 -0.427 0.000 0.988 228 V HN 0.035 nan 8.190 nan 0.000 0.466 229 N N 3.366 122.028 118.700 -0.064 0.000 2.235 229 N HA 0.522 5.148 4.740 -0.190 0.000 0.231 229 N C 0.431 176.028 175.510 0.144 0.000 1.177 229 N CA 0.331 53.408 53.050 0.045 0.000 0.874 229 N CB 1.126 39.667 38.487 0.090 0.000 1.097 229 N HN 0.918 nan 8.380 nan 0.000 0.518 230 G N 0.137 108.898 108.800 -0.065 0.000 2.302 230 G HA2 0.121 3.966 3.960 -0.190 0.000 0.276 230 G HA3 0.121 3.966 3.960 -0.190 0.000 0.276 230 G C -1.951 172.577 174.900 -0.619 0.000 1.316 230 G CA -1.017 43.924 45.100 -0.265 0.000 0.988 230 G HN 0.027 nan 8.290 nan 0.000 0.479 231 F N -0.965 119.123 119.950 0.229 0.000 2.613 231 F HA 0.787 5.201 4.527 -0.188 0.000 0.310 231 F C -0.339 175.573 175.800 0.187 0.000 1.085 231 F CA -0.877 57.261 58.000 0.228 0.000 0.945 231 F CB 2.259 41.392 39.000 0.222 0.000 1.298 231 F HN 0.515 nan 8.300 nan 0.000 0.455 232 L N 2.221 123.646 121.223 0.337 0.000 2.333 232 L HA 0.944 5.169 4.340 -0.190 0.000 0.280 232 L C -0.747 176.238 176.870 0.192 0.000 1.004 232 L CA -0.266 54.705 54.840 0.219 0.000 0.820 232 L CB 0.957 43.099 42.059 0.137 0.000 1.247 232 L HN 0.796 nan 8.230 nan 0.000 0.416 233 A N 2.909 125.830 122.820 0.168 0.000 2.567 233 A HA 0.889 5.095 4.320 -0.190 0.000 0.289 233 A C -0.220 177.381 177.584 0.028 0.000 1.177 233 A CA -0.223 51.892 52.037 0.128 0.000 0.694 233 A CB 0.524 19.657 19.000 0.220 0.000 1.292 233 A HN 0.889 nan 8.150 nan 0.000 0.425 239 K N 4.079 124.596 120.400 0.196 0.000 2.533 239 K HA 0.634 4.840 4.320 -0.190 0.000 0.272 239 K C -2.280 174.470 176.600 0.250 0.000 0.985 239 K CA -1.557 54.834 56.287 0.173 0.000 0.876 239 K CB 2.102 34.679 32.500 0.128 0.000 1.452 239 K HN 0.035 nan 8.250 nan 0.000 0.439 240 P HA -0.245 nan 4.420 nan 0.000 0.218 240 P C 0.496 177.926 177.300 0.216 0.000 1.148 240 P CA 1.292 64.487 63.100 0.157 0.000 0.822 240 P CB 0.152 31.898 31.700 0.076 0.000 0.784 241 E N -1.637 118.675 120.200 0.186 0.000 2.478 241 E HA -0.154 4.081 4.350 -0.190 0.000 0.198 241 E C 1.578 178.295 176.600 0.195 0.000 1.046 241 E CA 0.116 56.606 56.400 0.151 0.000 0.870 241 E CB -1.112 28.645 29.700 0.096 0.000 0.818 241 E HN 0.139 nan 8.360 nan 0.000 0.527 242 F N 1.905 121.942 119.950 0.144 0.000 2.202 242 F HA -0.185 4.227 4.527 -0.192 0.000 0.301 242 F C 1.843 177.686 175.800 0.073 0.000 1.082 242 F CA 0.971 59.039 58.000 0.113 0.000 1.313 242 F CB -0.125 38.985 39.000 0.183 0.000 1.024 242 F HN -0.107 nan 8.300 nan 0.000 0.495 243 V N 0.352 120.345 119.914 0.132 0.000 2.332 243 V HA -0.338 3.668 4.120 -0.190 0.000 0.248 243 V C 2.138 178.177 176.094 -0.091 0.000 1.055 243 V CA 2.346 64.654 62.300 0.013 0.000 1.038 243 V CB -0.659 31.258 31.823 0.158 0.000 0.651 243 V HN 0.298 nan 8.190 nan 0.000 0.450 244 D N -0.342 120.030 120.400 -0.047 0.000 2.183 244 D HA -0.047 4.478 4.640 -0.190 0.000 0.203 244 D C 2.097 178.316 176.300 -0.134 0.000 0.969 244 D CA 1.081 55.041 54.000 -0.067 0.000 0.842 244 D CB -0.020 40.763 40.800 -0.030 0.000 0.957 244 D HN 0.416 nan 8.370 nan 0.000 0.484 245 I N 0.974 121.429 120.570 -0.192 0.000 2.226 245 I HA -0.222 3.834 4.170 -0.190 0.000 0.245 245 I C 2.458 178.414 176.117 -0.269 0.000 1.100 245 I CA 0.697 61.842 61.300 -0.259 0.000 1.374 245 I CB -0.149 37.716 38.000 -0.225 0.000 1.057 245 I HN -0.066 nan 8.210 nan 0.000 0.413 246 I N 0.713 121.012 120.570 -0.452 0.000 2.163 246 I HA -0.335 3.720 4.170 -0.190 0.000 0.243 246 I C 2.584 178.625 176.117 -0.127 0.000 1.085 246 I CA 1.573 62.646 61.300 -0.379 0.000 1.347 246 I CB -0.396 37.305 38.000 -0.498 0.000 1.044 246 I HN 0.193 nan 8.210 nan 0.000 0.408 247 K N 0.856 121.192 120.400 -0.106 0.000 2.211 247 K HA -0.077 4.129 4.320 -0.190 0.000 0.203 247 K C 1.959 178.492 176.600 -0.113 0.000 1.050 247 K CA 1.058 57.319 56.287 -0.043 0.000 0.945 247 K CB -0.001 32.472 32.500 -0.044 0.000 0.732 247 K HN 0.308 nan 8.250 nan 0.000 0.451 248 A N 0.782 123.533 122.820 -0.115 0.000 2.206 248 A HA -0.042 4.163 4.320 -0.190 0.000 0.211 248 A C 1.276 178.748 177.584 -0.187 0.000 1.158 248 A CA 1.106 53.083 52.037 -0.101 0.000 0.761 248 A CB -0.464 18.494 19.000 -0.071 0.000 0.801 248 A HN 0.391 nan 8.150 nan 0.000 0.473 249 T N -0.277 114.098 114.554 -0.297 0.000 3.624 249 T HA 0.368 4.604 4.350 -0.190 0.000 0.231 249 T C 0.102 174.250 174.700 -0.921 0.000 0.865 249 T CA -0.066 61.561 62.100 -0.788 0.000 0.926 249 T CB -1.042 67.621 68.868 -0.343 0.000 1.189 249 T HN 0.734 nan 8.240 nan 0.000 0.640 250 Q N 0.000 119.386 119.800 -0.689 0.000 2.315 250 Q HA 0.000 4.226 4.340 -0.190 0.000 0.214 250 Q CA 0.000 55.594 55.803 -0.347 0.000 1.022 250 Q CB 0.000 28.409 28.738 -0.549 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481