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 1vok_1_A DATA FIRST_RESID 7 DATA SEQUENCE EGSNPVDLSK HPSGIVPTLQ NIVSTVNLDC KLDLKAIALQ ARNAEYNPKR DATA SEQUENCE FAAVIMRIRE PKTTALIFAS GKMVCTGAKS EDFSKMAARK YARIVQKLGF DATA SEQUENCE PAKFKDFKIQ NIVGSCDVKF PIRLEGLAYS HAAFSSYEPE LFPGLIYRMK DATA SEQUENCE VPKIVLLIFV SGKIVITGAK MRDETYKAFE NIYPVLSEFR KI 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.599 176.600 -0.001 0.000 1.382 7 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 7 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 8 G N 2.316 111.115 108.800 -0.001 0.000 3.401 8 G HA2 0.129 4.090 3.960 0.000 0.000 0.251 8 G HA3 0.129 4.090 3.960 0.000 0.000 0.251 8 G C 0.247 175.145 174.900 -0.002 0.000 0.960 8 G CA -0.135 44.964 45.100 -0.002 0.000 1.900 8 G HN 0.278 nan 8.290 nan 0.000 0.645 9 S N 0.906 116.604 115.700 -0.002 0.000 2.568 9 S HA 0.081 4.551 4.470 0.000 0.000 0.282 9 S C 0.630 175.228 174.600 -0.003 0.000 1.338 9 S CA -0.438 57.761 58.200 -0.001 0.000 1.045 9 S CB 0.610 63.810 63.200 -0.000 0.000 0.873 9 S HN 0.766 nan 8.310 nan 0.000 0.516 10 N N 2.093 120.792 118.700 -0.002 0.000 2.438 10 N HA 0.229 4.969 4.740 0.000 0.000 0.282 10 N C -2.438 173.067 175.510 -0.008 0.000 1.037 10 N CA -1.633 51.414 53.050 -0.005 0.000 0.942 10 N CB 0.902 39.388 38.487 -0.002 0.000 1.136 10 N HN 0.188 nan 8.380 nan 0.000 0.481 11 P HA -0.108 nan 4.420 nan 0.000 0.216 11 P C -0.027 177.250 177.300 -0.037 0.000 1.153 11 P CA 0.982 64.065 63.100 -0.028 0.000 0.858 11 P CB 0.350 32.029 31.700 -0.034 0.000 0.789 12 V N -0.043 119.850 119.914 -0.034 0.000 2.540 12 V HA 0.213 4.333 4.120 0.000 0.000 0.302 12 V C -0.512 175.594 176.094 0.019 0.000 1.035 12 V CA -0.944 61.335 62.300 -0.035 0.000 0.873 12 V CB 1.849 33.621 31.823 -0.084 0.000 0.992 12 V HN -0.097 nan 8.190 nan 0.000 0.428 13 D N 4.020 124.467 120.400 0.079 0.000 2.393 13 D HA 0.253 4.893 4.640 0.000 0.000 0.232 13 D C 0.943 177.285 176.300 0.070 0.000 1.192 13 D CA -0.100 53.938 54.000 0.064 0.000 0.882 13 D CB 1.092 41.923 40.800 0.052 0.000 1.038 13 D HN 0.462 nan 8.370 nan 0.000 0.499 14 L N 2.656 123.900 121.223 0.034 0.000 2.633 14 L HA -0.087 4.253 4.340 0.000 0.000 0.235 14 L C 2.191 179.060 176.870 -0.001 0.000 1.163 14 L CA 0.535 55.390 54.840 0.025 0.000 0.859 14 L CB -0.471 41.594 42.059 0.011 0.000 0.973 14 L HN 0.356 nan 8.230 nan 0.000 0.451 15 S N -0.404 115.286 115.700 -0.016 0.000 2.395 15 S HA -0.094 4.376 4.470 0.000 0.000 0.225 15 S C 1.887 176.442 174.600 -0.075 0.000 1.027 15 S CA 0.362 58.542 58.200 -0.033 0.000 0.965 15 S CB -0.025 63.160 63.200 -0.025 0.000 0.812 15 S HN 0.392 nan 8.310 nan 0.000 0.482 16 K N 0.235 120.550 120.400 -0.142 0.000 2.314 16 K HA 0.141 4.461 4.320 0.000 0.000 0.198 16 K C 0.037 176.306 176.600 -0.551 0.000 1.045 16 K CA 0.589 56.672 56.287 -0.340 0.000 0.988 16 K CB 0.127 32.354 32.500 -0.454 0.000 0.783 16 K HN 0.507 nan 8.250 nan 0.000 0.484 17 H N -0.496 118.541 119.070 -0.054 0.000 2.439 17 H HA 0.166 4.722 4.556 0.000 0.000 0.228 17 H C -2.361 172.927 175.328 -0.067 0.000 1.423 17 H CA -1.835 54.171 56.048 -0.070 0.000 1.386 17 H CB 1.140 30.824 29.762 -0.131 0.000 1.641 17 H HN -0.051 nan 8.280 nan 0.000 0.508 18 P HA -0.197 nan 4.420 nan 0.000 0.217 18 P C 1.808 179.083 177.300 -0.040 0.000 1.148 18 P CA 1.670 64.770 63.100 -0.001 0.000 0.834 18 P CB 0.280 31.981 31.700 0.002 0.000 0.783 19 S N -2.000 113.627 115.700 -0.123 0.000 2.515 19 S HA 0.091 4.561 4.470 0.000 0.000 0.231 19 S C 1.801 176.257 174.600 -0.239 0.000 0.987 19 S CA 0.756 58.728 58.200 -0.380 0.000 0.936 19 S CB -1.479 61.182 63.200 -0.897 0.000 0.766 19 S HN 0.310 nan 8.310 nan 0.000 0.528 20 G N 0.720 109.460 108.800 -0.099 0.000 2.168 20 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 20 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 20 G C -0.038 174.790 174.900 -0.119 0.000 0.977 20 G CA 0.512 45.564 45.100 -0.081 0.000 0.659 20 G HN 0.620 nan 8.290 nan 0.000 0.533 21 I N 0.375 120.871 120.570 -0.124 0.000 2.433 21 I HA 0.517 4.687 4.170 0.000 0.000 0.292 21 I C -0.057 175.883 176.117 -0.295 0.000 1.001 21 I CA -1.239 59.964 61.300 -0.161 0.000 1.119 21 I CB 2.299 40.257 38.000 -0.071 0.000 1.289 21 I HN -0.129 nan 8.210 nan 0.000 0.438 22 V N 7.221 126.878 119.914 -0.428 0.000 2.357 22 V HA 0.350 4.470 4.120 0.000 0.000 0.284 22 V C -2.144 173.714 176.094 -0.392 0.000 1.018 22 V CA -1.642 60.294 62.300 -0.606 0.000 0.841 22 V CB 1.107 32.496 31.823 -0.724 0.000 0.991 22 V HN 0.584 nan 8.190 nan 0.000 0.437 23 P HA 0.249 nan 4.420 nan 0.000 0.269 23 P C -0.147 177.146 177.300 -0.012 0.000 1.215 23 P CA 0.003 62.981 63.100 -0.203 0.000 0.780 23 P CB 0.388 32.023 31.700 -0.108 0.000 0.898 24 T N 2.424 116.952 114.554 -0.043 0.000 2.837 24 T HA 0.372 4.722 4.350 0.000 0.000 0.285 24 T C 0.081 174.786 174.700 0.008 0.000 0.984 24 T CA -0.532 61.563 62.100 -0.009 0.000 1.049 24 T CB 0.255 69.102 68.868 -0.034 0.000 0.947 24 T HN 0.161 nan 8.240 nan 0.000 0.472 25 L N 3.744 124.975 121.223 0.015 0.000 2.281 25 L HA 0.249 4.589 4.340 0.000 0.000 0.285 25 L C 1.356 178.228 176.870 0.002 0.000 1.074 25 L CA -0.423 54.416 54.840 -0.001 0.000 0.817 25 L CB 0.882 42.932 42.059 -0.015 0.000 1.168 25 L HN 0.644 nan 8.230 nan 0.000 0.434 26 Q N 1.835 121.638 119.800 0.006 0.000 2.396 26 Q HA 0.153 4.493 4.340 0.000 0.000 0.220 26 Q C -0.077 175.937 176.000 0.023 0.000 0.900 26 Q CA 0.383 56.193 55.803 0.012 0.000 0.925 26 Q CB 0.635 29.380 28.738 0.012 0.000 1.065 26 Q HN 0.642 nan 8.270 nan 0.000 0.535 27 N N -0.508 118.207 118.700 0.025 0.000 2.647 27 N HA 0.324 5.064 4.740 0.000 0.000 0.259 27 N C -2.088 173.444 175.510 0.036 0.000 1.098 27 N CA -0.285 52.787 53.050 0.036 0.000 0.984 27 N CB 1.177 39.684 38.487 0.032 0.000 1.683 27 N HN -0.174 nan 8.380 nan 0.000 0.501 28 I N 1.897 122.501 120.570 0.055 0.000 2.465 28 I HA 0.502 4.672 4.170 0.000 0.000 0.291 28 I C -0.697 175.459 176.117 0.066 0.000 1.014 28 I CA -0.782 60.553 61.300 0.058 0.000 1.093 28 I CB 2.049 40.099 38.000 0.084 0.000 1.267 28 I HN 0.263 nan 8.210 nan 0.000 0.431 29 V N 4.987 124.924 119.914 0.039 0.000 2.540 29 V HA 0.784 4.904 4.120 0.000 0.000 0.302 29 V C -0.269 175.821 176.094 -0.008 0.000 1.035 29 V CA -0.442 61.876 62.300 0.030 0.000 0.873 29 V CB 1.841 33.673 31.823 0.014 0.000 0.992 29 V HN 0.863 nan 8.190 nan 0.000 0.428 30 S N 2.516 118.207 115.700 -0.014 0.000 2.632 30 S HA 0.947 5.417 4.470 0.000 0.000 0.289 30 S C -0.483 174.018 174.600 -0.166 0.000 1.115 30 S CA -0.536 57.561 58.200 -0.172 0.000 0.889 30 S CB 2.423 65.502 63.200 -0.201 0.000 1.116 30 S HN 0.939 nan 8.310 nan 0.000 0.486 31 T N -2.011 112.348 114.554 -0.325 0.000 2.896 31 T HA 0.823 5.173 4.350 0.000 0.000 0.297 31 T C -0.962 173.576 174.700 -0.270 0.000 1.108 31 T CA -0.794 61.192 62.100 -0.190 0.000 1.004 31 T CB 1.335 70.118 68.868 -0.142 0.000 1.159 31 T HN 1.402 nan 8.240 nan 0.000 0.499 32 V N 0.929 120.759 119.914 -0.139 0.000 3.087 32 V HA 0.697 4.817 4.120 0.000 0.000 0.306 32 V C -1.675 174.344 176.094 -0.125 0.000 1.187 32 V CA -0.964 61.223 62.300 -0.188 0.000 0.999 32 V CB 2.399 34.041 31.823 -0.301 0.000 1.049 32 V HN 1.106 nan 8.190 nan 0.000 0.431 33 N N 4.078 122.699 118.700 -0.131 0.000 2.437 33 N HA 0.407 5.147 4.740 0.000 0.000 0.259 33 N C 0.573 176.061 175.510 -0.037 0.000 0.983 33 N CA -0.325 52.685 53.050 -0.066 0.000 0.937 33 N CB 1.194 39.646 38.487 -0.058 0.000 1.122 33 N HN 0.702 nan 8.380 nan 0.000 0.499 34 L N 1.502 122.726 121.223 0.003 0.000 2.552 34 L HA 0.049 4.389 4.340 0.000 0.000 0.227 34 L C 0.225 177.121 176.870 0.044 0.000 1.146 34 L CA 0.237 55.102 54.840 0.042 0.000 0.858 34 L CB -0.456 41.632 42.059 0.047 0.000 0.969 34 L HN 0.600 nan 8.230 nan 0.000 0.451 35 D N 0.485 120.898 120.400 0.023 0.000 2.699 35 D HA -0.192 4.448 4.640 0.000 0.000 0.239 35 D C -0.601 175.721 176.300 0.036 0.000 1.136 35 D CA 0.815 54.830 54.000 0.025 0.000 0.668 35 D CB -0.852 39.967 40.800 0.031 0.000 1.060 35 D HN 0.530 nan 8.370 nan 0.000 0.429 36 C N -1.394 117.927 119.300 0.035 0.000 3.268 36 C HA 0.562 5.022 4.460 0.000 0.000 0.374 36 C C -0.448 174.563 174.990 0.036 0.000 1.126 36 C CA -1.547 57.499 59.018 0.046 0.000 1.162 36 C CB 1.434 29.219 27.740 0.076 0.000 1.503 36 C HN 0.101 nan 8.230 nan 0.000 0.538 37 K N 1.440 121.863 120.400 0.039 0.000 2.295 37 K HA 0.691 5.011 4.320 0.000 0.000 0.270 37 K C -0.675 175.946 176.600 0.035 0.000 1.011 37 K CA 0.025 56.328 56.287 0.026 0.000 0.953 37 K CB 0.742 33.259 32.500 0.029 0.000 0.956 37 K HN 0.765 nan 8.250 nan 0.000 0.477 38 L N 1.467 122.679 121.223 -0.019 0.000 2.386 38 L HA 0.204 4.544 4.340 0.000 0.000 0.271 38 L C -0.019 176.793 176.870 -0.097 0.000 0.993 38 L CA -0.924 53.863 54.840 -0.088 0.000 0.819 38 L CB 1.920 43.832 42.059 -0.244 0.000 1.294 38 L HN 0.460 nan 8.230 nan 0.000 0.414 39 D N 3.142 123.524 120.400 -0.029 0.000 2.402 39 D HA 0.154 4.794 4.640 0.000 0.000 0.235 39 D C 0.956 177.160 176.300 -0.161 0.000 1.226 39 D CA 0.072 54.074 54.000 0.002 0.000 0.918 39 D CB 0.988 41.899 40.800 0.185 0.000 1.043 39 D HN 0.448 nan 8.370 nan 0.000 0.506 40 L N 3.133 124.204 121.223 -0.254 0.000 2.093 40 L HA -0.175 4.165 4.340 0.000 0.000 0.208 40 L C 2.120 178.725 176.870 -0.442 0.000 1.085 40 L CA 0.918 55.449 54.840 -0.516 0.000 0.755 40 L CB -0.202 41.370 42.059 -0.813 0.000 0.904 40 L HN 0.235 nan 8.230 nan 0.000 0.435 41 K N 0.434 120.754 120.400 -0.134 0.000 2.097 41 K HA -0.114 4.206 4.320 0.000 0.000 0.206 41 K C 2.195 178.817 176.600 0.037 0.000 1.049 41 K CA 1.467 57.792 56.287 0.062 0.000 0.933 41 K CB -0.429 32.147 32.500 0.127 0.000 0.717 41 K HN 0.273 nan 8.250 nan 0.000 0.442 42 A N 0.670 123.516 122.820 0.043 0.000 1.898 42 A HA -0.105 4.215 4.320 0.000 0.000 0.216 42 A C 2.172 179.820 177.584 0.107 0.000 1.181 42 A CA 1.286 53.396 52.037 0.122 0.000 0.620 42 A CB -0.602 18.554 19.000 0.260 0.000 0.819 42 A HN 0.198 nan 8.150 nan 0.000 0.442 43 I N -0.180 120.369 120.570 -0.034 0.000 2.226 43 I HA -0.298 3.872 4.170 0.000 0.000 0.245 43 I C 2.986 179.065 176.117 -0.065 0.000 1.100 43 I CA 1.086 62.306 61.300 -0.132 0.000 1.374 43 I CB -0.367 37.390 38.000 -0.405 0.000 1.057 43 I HN 0.372 nan 8.210 nan 0.000 0.413 44 A N 0.695 123.465 122.820 -0.083 0.000 1.877 44 A HA -0.226 4.094 4.320 0.000 0.000 0.216 44 A C 2.254 179.863 177.584 0.041 0.000 1.186 44 A CA 1.617 53.651 52.037 -0.004 0.000 0.620 44 A CB -0.820 18.224 19.000 0.075 0.000 0.822 44 A HN 0.382 nan 8.150 nan 0.000 0.443 45 L N -0.158 121.097 121.223 0.054 0.000 2.027 45 L HA -0.178 4.162 4.340 0.000 0.000 0.206 45 L C 2.439 179.343 176.870 0.057 0.000 1.074 45 L CA 2.372 57.247 54.840 0.059 0.000 0.745 45 L CB -0.630 41.467 42.059 0.064 0.000 0.898 45 L HN 0.521 nan 8.230 nan 0.000 0.433 46 Q N -0.186 119.657 119.800 0.071 0.000 2.245 46 Q HA 0.185 4.525 4.340 0.000 0.000 0.201 46 Q C 0.699 176.738 176.000 0.065 0.000 0.955 46 Q CA 0.603 56.453 55.803 0.078 0.000 0.870 46 Q CB -0.127 28.686 28.738 0.125 0.000 0.945 46 Q HN 0.570 nan 8.270 nan 0.000 0.461 47 A N 1.319 124.172 122.820 0.054 0.000 2.301 47 A HA 0.239 4.559 4.320 0.000 0.000 0.298 47 A C 0.891 178.498 177.584 0.038 0.000 1.185 47 A CA -0.638 51.426 52.037 0.045 0.000 0.830 47 A CB 0.504 19.525 19.000 0.035 0.000 1.112 47 A HN 0.310 nan 8.150 nan 0.000 0.508 48 R N 2.319 122.840 120.500 0.035 0.000 2.075 48 R HA -0.132 4.208 4.340 0.000 0.000 0.232 48 R C 0.699 177.019 176.300 0.034 0.000 1.126 48 R CA 1.624 57.742 56.100 0.031 0.000 0.963 48 R CB -0.538 29.777 30.300 0.025 0.000 0.858 48 R HN 0.877 nan 8.270 nan 0.000 0.435 49 N N 1.089 119.812 118.700 0.039 0.000 2.441 49 N HA 0.186 4.926 4.740 0.000 0.000 0.225 49 N C -0.561 174.981 175.510 0.054 0.000 1.208 49 N CA -0.236 52.844 53.050 0.049 0.000 0.847 49 N CB 0.527 39.050 38.487 0.060 0.000 1.121 49 N HN 0.223 nan 8.380 nan 0.000 0.479 50 A N 0.595 123.440 122.820 0.041 0.000 2.401 50 A HA 0.491 4.811 4.320 0.000 0.000 0.310 50 A C -0.919 176.692 177.584 0.045 0.000 1.075 50 A CA -0.720 51.337 52.037 0.033 0.000 0.746 50 A CB 1.753 20.759 19.000 0.010 0.000 1.277 50 A HN 0.436 nan 8.150 nan 0.000 0.425 51 E N 0.525 120.758 120.200 0.055 0.000 2.248 51 E HA 0.560 4.910 4.350 0.000 0.000 0.267 51 E C -2.335 174.356 176.600 0.152 0.000 0.877 51 E CA -0.518 55.931 56.400 0.081 0.000 0.759 51 E CB 1.820 31.556 29.700 0.060 0.000 1.182 51 E HN 0.647 nan 8.360 nan 0.000 0.418 52 Y N 4.496 124.785 120.300 -0.018 0.000 2.294 52 Y HA 0.344 4.894 4.550 0.000 0.000 0.329 52 Y C -1.895 173.995 175.900 -0.017 0.000 1.135 52 Y CA -1.194 56.886 58.100 -0.033 0.000 1.213 52 Y CB 0.886 39.314 38.460 -0.053 0.000 1.141 52 Y HN 0.524 nan 8.280 nan 0.000 0.446 53 N N 8.472 127.024 118.700 -0.246 0.000 2.626 53 N HA 0.401 5.141 4.740 0.000 0.000 0.249 53 N C -2.396 172.903 175.510 -0.352 0.000 1.021 53 N CA -2.513 50.347 53.050 -0.318 0.000 0.886 53 N CB 1.913 40.334 38.487 -0.110 0.000 1.149 53 N HN 0.339 nan 8.380 nan 0.000 0.517 54 P HA -0.125 nan 4.420 nan 0.000 0.228 54 P C 0.793 178.017 177.300 -0.127 0.000 1.151 54 P CA 0.801 63.700 63.100 -0.334 0.000 0.770 54 P CB 0.372 31.846 31.700 -0.377 0.000 0.786 55 K N 0.582 120.913 120.400 -0.115 0.000 2.361 55 K HA -0.016 4.304 4.320 0.000 0.000 0.196 55 K C 1.965 178.564 176.600 -0.000 0.000 1.039 55 K CA 0.357 56.616 56.287 -0.046 0.000 1.001 55 K CB 0.064 32.533 32.500 -0.052 0.000 0.795 55 K HN 0.045 nan 8.250 nan 0.000 0.495 56 R N -1.197 119.312 120.500 0.015 0.000 2.140 56 R HA 0.136 4.476 4.340 0.000 0.000 0.200 56 R C -0.667 175.752 176.300 0.199 0.000 1.069 56 R CA 0.147 56.289 56.100 0.069 0.000 1.088 56 R CB 0.499 30.824 30.300 0.042 0.000 1.012 56 R HN 0.079 nan 8.270 nan 0.000 0.500 57 F N -0.286 119.651 119.950 -0.022 0.000 2.604 57 F HA 0.486 5.013 4.527 0.000 0.000 0.316 57 F C -1.082 174.746 175.800 0.047 0.000 1.136 57 F CA -1.671 56.338 58.000 0.015 0.000 0.989 57 F CB 1.995 40.995 39.000 0.001 0.000 1.258 57 F HN 0.038 nan 8.300 nan 0.000 0.451 58 A N 4.340 126.937 122.820 -0.373 0.000 2.916 58 A HA 0.715 5.035 4.320 0.000 0.000 0.254 58 A C -0.081 177.249 177.584 -0.423 0.000 1.544 58 A CA 0.718 52.612 52.037 -0.239 0.000 1.224 58 A CB -1.289 17.656 19.000 -0.091 0.000 1.012 58 A HN 1.322 nan 8.150 nan 0.000 0.636 59 A N -0.826 121.669 122.820 -0.542 0.000 2.612 59 A HA 0.594 4.914 4.320 0.000 0.000 0.293 59 A C -0.808 176.611 177.584 -0.276 0.000 1.075 59 A CA -0.436 51.194 52.037 -0.679 0.000 0.680 59 A CB 0.700 18.777 19.000 -1.538 0.000 1.279 59 A HN 0.447 nan 8.150 nan 0.000 0.411 60 V N 2.507 122.200 119.914 -0.367 0.000 2.583 60 V HA 0.305 4.425 4.120 0.000 0.000 0.287 60 V C -0.273 175.730 176.094 -0.151 0.000 1.051 60 V CA -0.283 61.889 62.300 -0.212 0.000 1.010 60 V CB 1.140 32.767 31.823 -0.328 0.000 0.988 60 V HN 0.583 nan 8.190 nan 0.000 0.478 61 I N 5.788 126.338 120.570 -0.034 0.000 2.321 61 I HA 0.481 4.651 4.170 0.000 0.000 0.291 61 I C -0.051 176.050 176.117 -0.027 0.000 0.998 61 I CA -0.181 61.103 61.300 -0.027 0.000 1.227 61 I CB 1.069 39.089 38.000 0.033 0.000 1.368 61 I HN 0.601 nan 8.210 nan 0.000 0.466 62 M N 6.343 125.907 119.600 -0.061 0.000 2.602 62 M HA 0.561 5.041 4.480 0.000 0.000 0.312 62 M C -0.917 175.458 176.300 0.125 0.000 1.181 62 M CA -0.505 54.820 55.300 0.041 0.000 0.910 62 M CB 2.619 35.255 32.600 0.061 0.000 1.723 62 M HN 0.515 nan 8.290 nan 0.000 0.459 63 R N 3.412 124.052 120.500 0.233 0.000 2.651 63 R HA 0.733 5.073 4.340 0.000 0.000 0.278 63 R C -1.314 175.106 176.300 0.200 0.000 1.010 63 R CA -0.727 55.520 56.100 0.245 0.000 0.896 63 R CB 2.344 32.716 30.300 0.120 0.000 1.211 63 R HN 0.764 nan 8.270 nan 0.000 0.456 64 I N -1.299 119.356 120.570 0.141 0.000 3.145 64 I HA 0.559 4.729 4.170 0.000 0.000 0.313 64 I C 0.013 176.127 176.117 -0.005 0.000 1.122 64 I CA -1.267 60.015 61.300 -0.030 0.000 0.987 64 I CB 2.371 40.212 38.000 -0.266 0.000 1.236 64 I HN 0.491 nan 8.210 nan 0.000 0.453 65 R N 0.259 120.739 120.500 -0.033 0.000 2.282 65 R HA 0.390 4.731 4.340 0.000 0.000 0.195 65 R C -0.105 176.178 176.300 -0.029 0.000 0.909 65 R CA 0.254 56.346 56.100 -0.014 0.000 1.039 65 R CB 0.032 30.326 30.300 -0.009 0.000 1.015 65 R HN 0.539 nan 8.270 nan 0.000 0.513 66 E N 1.097 121.250 120.200 -0.078 0.000 2.343 66 E HA 0.319 4.669 4.350 0.000 0.000 0.260 66 E C -2.714 173.764 176.600 -0.203 0.000 0.908 66 E CA -2.189 54.147 56.400 -0.107 0.000 0.814 66 E CB 2.289 31.934 29.700 -0.092 0.000 1.302 66 E HN -0.092 nan 8.360 nan 0.000 0.408 67 P HA 0.099 nan 4.420 nan 0.000 0.276 67 P C -0.462 176.839 177.300 0.002 0.000 1.235 67 P CA -0.511 62.525 63.100 -0.108 0.000 0.772 67 P CB 0.493 32.114 31.700 -0.132 0.000 0.871 68 K N 3.475 123.905 120.400 0.050 0.000 2.320 68 K HA 0.111 4.431 4.320 0.000 0.000 0.273 68 K C -0.099 176.560 176.600 0.098 0.000 1.146 68 K CA 0.751 57.076 56.287 0.064 0.000 1.144 68 K CB -1.219 31.319 32.500 0.062 0.000 0.878 68 K HN 0.641 nan 8.250 nan 0.000 0.458 69 T N -0.044 114.588 114.554 0.130 0.000 2.647 69 T HA 0.619 4.969 4.350 0.000 0.000 0.295 69 T C -0.701 174.127 174.700 0.213 0.000 1.126 69 T CA -1.000 61.208 62.100 0.181 0.000 1.040 69 T CB 1.501 70.529 68.868 0.267 0.000 1.472 69 T HN 0.235 nan 8.240 nan 0.000 0.500 70 T N 0.488 115.141 114.554 0.166 0.000 2.952 70 T HA 0.782 5.132 4.350 0.000 0.000 0.305 70 T C -1.071 173.533 174.700 -0.159 0.000 1.064 70 T CA -0.635 61.496 62.100 0.051 0.000 1.008 70 T CB 1.535 70.414 68.868 0.018 0.000 1.078 70 T HN 1.114 nan 8.240 nan 0.000 0.459 71 A N 3.107 125.635 122.820 -0.488 0.000 2.355 71 A HA 0.807 5.127 4.320 0.000 0.000 0.317 71 A C -1.226 176.149 177.584 -0.348 0.000 1.094 71 A CA -0.724 50.928 52.037 -0.641 0.000 0.764 71 A CB 0.759 18.883 19.000 -1.461 0.000 1.230 71 A HN 0.637 nan 8.150 nan 0.000 0.448 72 L N 3.475 124.565 121.223 -0.222 0.000 2.294 72 L HA 0.449 4.789 4.340 0.000 0.000 0.283 72 L C -0.558 176.061 176.870 -0.418 0.000 1.015 72 L CA 0.047 54.730 54.840 -0.261 0.000 0.831 72 L CB 0.360 42.368 42.059 -0.084 0.000 1.217 72 L HN 0.605 nan 8.230 nan 0.000 0.420 73 I N 3.981 124.271 120.570 -0.468 0.000 2.307 73 I HA 0.316 4.486 4.170 0.000 0.000 0.289 73 I C -0.127 175.706 176.117 -0.474 0.000 1.021 73 I CA -0.276 60.813 61.300 -0.352 0.000 1.224 73 I CB 0.764 38.606 38.000 -0.263 0.000 1.376 73 I HN 0.262 nan 8.210 nan 0.000 0.470 74 F N 3.549 123.397 119.950 -0.170 0.000 2.378 74 F HA 0.409 4.936 4.527 0.000 0.000 0.325 74 F C 1.525 177.223 175.800 -0.170 0.000 1.097 74 F CA -0.356 57.534 58.000 -0.185 0.000 1.079 74 F CB 1.132 40.042 39.000 -0.151 0.000 1.240 74 F HN 0.507 nan 8.300 nan 0.000 0.519 75 A N 0.646 123.481 122.820 0.025 0.000 1.978 75 A HA -0.186 4.134 4.320 0.000 0.000 0.220 75 A C 2.198 179.780 177.584 -0.004 0.000 1.170 75 A CA 2.004 54.022 52.037 -0.031 0.000 0.636 75 A CB -1.219 17.767 19.000 -0.024 0.000 0.810 75 A HN 0.777 nan 8.150 nan 0.000 0.448 76 S N -1.966 113.749 115.700 0.026 0.000 2.447 76 S HA 0.277 4.747 4.470 0.000 0.000 0.233 76 S C 1.555 176.158 174.600 0.005 0.000 1.006 76 S CA 1.368 59.570 58.200 0.003 0.000 0.957 76 S CB -0.377 62.808 63.200 -0.024 0.000 0.773 76 S HN 1.940 nan 8.310 nan 0.000 0.507 77 G N 0.791 109.603 108.800 0.020 0.000 2.184 77 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 77 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 77 G C -0.059 174.858 174.900 0.029 0.000 0.995 77 G CA 0.069 45.176 45.100 0.012 0.000 0.651 77 G HN 0.713 nan 8.290 nan 0.000 0.511 78 K N 0.510 120.942 120.400 0.053 0.000 2.270 78 K HA 0.638 4.958 4.320 0.000 0.000 0.276 78 K C -0.190 176.524 176.600 0.191 0.000 1.023 78 K CA -0.401 55.918 56.287 0.053 0.000 0.955 78 K CB 0.500 32.968 32.500 -0.053 0.000 0.975 78 K HN 0.285 nan 8.250 nan 0.000 0.471 79 M N 4.663 124.337 119.600 0.123 0.000 2.327 79 M HA 0.263 4.743 4.480 0.000 0.000 0.298 79 M C -1.739 174.627 176.300 0.111 0.000 1.065 79 M CA -0.874 54.499 55.300 0.122 0.000 0.916 79 M CB 1.923 34.551 32.600 0.047 0.000 1.630 79 M HN 0.305 nan 8.290 nan 0.000 0.442 80 V N 4.021 124.023 119.914 0.146 0.000 2.398 80 V HA 0.444 4.564 4.120 0.000 0.000 0.286 80 V C -0.808 175.304 176.094 0.029 0.000 1.026 80 V CA -0.672 61.696 62.300 0.113 0.000 0.868 80 V CB 1.490 33.449 31.823 0.228 0.000 0.982 80 V HN 0.975 nan 8.190 nan 0.000 0.443 81 C N 4.814 124.142 119.300 0.046 0.000 2.345 81 C HA 0.829 5.289 4.460 0.000 0.000 0.323 81 C C 0.229 175.269 174.990 0.085 0.000 1.276 81 C CA 0.005 59.061 59.018 0.063 0.000 1.543 81 C CB 0.640 28.498 27.740 0.196 0.000 2.211 81 C HN 1.025 nan 8.230 nan 0.000 0.493 82 T N 2.640 117.239 114.554 0.074 0.000 2.896 82 T HA 0.668 5.018 4.350 0.000 0.000 0.297 82 T C 0.676 175.433 174.700 0.094 0.000 1.108 82 T CA 0.852 62.996 62.100 0.075 0.000 1.004 82 T CB 1.331 70.224 68.868 0.042 0.000 1.159 82 T HN 1.985 nan 8.240 nan 0.000 0.499 83 G N 1.388 110.240 108.800 0.088 0.000 2.259 83 G HA2 0.060 4.020 3.960 0.000 0.000 0.217 83 G HA3 0.060 4.020 3.960 0.000 0.000 0.217 83 G C 0.535 175.503 174.900 0.112 0.000 1.001 83 G CA 0.117 45.271 45.100 0.091 0.000 0.627 83 G HN 1.358 nan 8.290 nan 0.000 0.501 84 A N 0.221 123.127 122.820 0.143 0.000 2.448 84 A HA 0.592 4.912 4.320 0.000 0.000 0.239 84 A C 1.261 178.925 177.584 0.132 0.000 1.080 84 A CA 1.060 53.205 52.037 0.180 0.000 0.779 84 A CB 0.335 19.470 19.000 0.225 0.000 1.026 84 A HN 0.197 nan 8.150 nan 0.000 0.499 85 K N 0.077 120.551 120.400 0.124 0.000 2.358 85 K HA 0.148 4.468 4.320 0.000 0.000 0.200 85 K C 0.134 176.737 176.600 0.005 0.000 1.030 85 K CA 0.880 57.193 56.287 0.044 0.000 1.097 85 K CB 0.095 32.601 32.500 0.010 0.000 0.862 85 K HN 0.829 nan 8.250 nan 0.000 0.534 86 S N -1.085 114.637 115.700 0.037 0.000 2.579 86 S HA 0.357 4.827 4.470 0.000 0.000 0.272 86 S C 0.477 175.142 174.600 0.108 0.000 1.141 86 S CA -0.764 57.443 58.200 0.011 0.000 0.843 86 S CB 1.917 65.050 63.200 -0.111 0.000 1.122 86 S HN -0.005 nan 8.310 nan 0.000 0.468 87 E N 0.733 120.990 120.200 0.096 0.000 2.106 87 E HA -0.138 4.212 4.350 0.000 0.000 0.192 87 E C 1.145 177.866 176.600 0.200 0.000 0.984 87 E CA 1.530 58.027 56.400 0.160 0.000 0.806 87 E CB -0.159 29.617 29.700 0.128 0.000 0.750 87 E HN 0.823 nan 8.360 nan 0.000 0.458 88 D N -0.125 120.374 120.400 0.167 0.000 2.117 88 D HA -0.176 4.464 4.640 0.000 0.000 0.198 88 D C 1.407 177.914 176.300 0.346 0.000 0.982 88 D CA 0.915 55.033 54.000 0.198 0.000 0.828 88 D CB -0.033 40.873 40.800 0.177 0.000 0.967 88 D HN 0.027 nan 8.370 nan 0.000 0.464 89 F N 0.324 120.299 119.950 0.042 0.000 2.325 89 F HA 0.068 4.595 4.527 0.000 0.000 0.299 89 F C 2.745 178.596 175.800 0.085 0.000 1.090 89 F CA 0.527 58.554 58.000 0.044 0.000 1.392 89 F CB -0.929 38.094 39.000 0.039 0.000 1.053 89 F HN 0.015 nan 8.300 nan 0.000 0.521 90 S N -0.380 115.504 115.700 0.308 0.000 2.371 90 S HA -0.175 4.295 4.470 0.000 0.000 0.224 90 S C 2.257 177.059 174.600 0.337 0.000 1.029 90 S CA 1.213 59.601 58.200 0.313 0.000 0.978 90 S CB -0.118 63.285 63.200 0.338 0.000 0.833 90 S HN 0.343 nan 8.310 nan 0.000 0.466 91 K N 0.259 120.788 120.400 0.216 0.000 2.057 91 K HA 0.025 4.345 4.320 0.000 0.000 0.206 91 K C 2.265 178.805 176.600 -0.100 0.000 1.050 91 K CA 1.373 57.548 56.287 -0.186 0.000 0.935 91 K CB -0.207 32.005 32.500 -0.480 0.000 0.715 91 K HN 0.374 nan 8.250 nan 0.000 0.439 92 M N 0.098 119.654 119.600 -0.074 0.000 2.108 92 M HA -0.176 4.304 4.480 0.000 0.000 0.261 92 M C 2.317 178.533 176.300 -0.139 0.000 1.066 92 M CA 1.769 56.973 55.300 -0.159 0.000 1.107 92 M CB -0.277 32.174 32.600 -0.249 0.000 1.356 92 M HN 0.294 nan 8.290 nan 0.000 0.406 93 A N 0.204 122.991 122.820 -0.055 0.000 1.898 93 A HA -0.005 4.315 4.320 0.000 0.000 0.216 93 A C 2.359 180.047 177.584 0.173 0.000 1.181 93 A CA 1.739 53.762 52.037 -0.024 0.000 0.620 93 A CB -0.871 18.188 19.000 0.098 0.000 0.819 93 A HN 0.492 nan 8.150 nan 0.000 0.442 94 A N 0.006 123.024 122.820 0.330 0.000 1.883 94 A HA -0.192 4.128 4.320 0.000 0.000 0.217 94 A C 2.246 180.090 177.584 0.433 0.000 1.186 94 A CA 1.565 53.907 52.037 0.508 0.000 0.624 94 A CB -0.537 18.858 19.000 0.659 0.000 0.822 94 A HN 0.531 nan 8.150 nan 0.000 0.444 95 R N -0.550 120.025 120.500 0.126 0.000 2.091 95 R HA -0.185 4.155 4.340 0.000 0.000 0.238 95 R C 2.380 178.624 176.300 -0.093 0.000 1.136 95 R CA 1.809 57.764 56.100 -0.242 0.000 0.959 95 R CB -0.323 29.671 30.300 -0.509 0.000 0.856 95 R HN 0.652 nan 8.270 nan 0.000 0.437 96 K N -0.048 120.287 120.400 -0.108 0.000 2.097 96 K HA -0.161 4.159 4.320 0.000 0.000 0.205 96 K C 1.694 178.230 176.600 -0.107 0.000 1.050 96 K CA 1.356 57.546 56.287 -0.161 0.000 0.938 96 K CB -0.048 32.289 32.500 -0.270 0.000 0.718 96 K HN 0.111 nan 8.250 nan 0.000 0.442 97 Y N 0.182 120.500 120.300 0.030 0.000 2.263 97 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 97 Y C 2.347 178.280 175.900 0.056 0.000 1.130 97 Y CA 1.075 59.199 58.100 0.040 0.000 1.179 97 Y CB -0.421 38.073 38.460 0.057 0.000 0.998 97 Y HN 0.165 nan 8.280 nan 0.000 0.532 98 A N 0.345 123.329 122.820 0.274 0.000 1.933 98 A HA -0.228 4.092 4.320 0.000 0.000 0.218 98 A C 2.223 179.889 177.584 0.137 0.000 1.175 98 A CA 1.936 54.107 52.037 0.224 0.000 0.628 98 A CB -0.645 18.569 19.000 0.355 0.000 0.814 98 A HN 0.442 nan 8.150 nan 0.000 0.444 99 R N -0.080 120.466 120.500 0.077 0.000 2.090 99 R HA 0.052 4.392 4.340 0.000 0.000 0.228 99 R C 1.735 178.064 176.300 0.049 0.000 1.110 99 R CA 1.478 57.599 56.100 0.035 0.000 0.973 99 R CB -0.553 29.732 30.300 -0.024 0.000 0.869 99 R HN 0.473 nan 8.270 nan 0.000 0.440 100 I N 0.230 120.832 120.570 0.053 0.000 2.226 100 I HA -0.263 3.907 4.170 0.000 0.000 0.245 100 I C 1.978 178.150 176.117 0.092 0.000 1.100 100 I CA 1.114 62.449 61.300 0.059 0.000 1.374 100 I CB -0.120 37.919 38.000 0.065 0.000 1.057 100 I HN 0.057 nan 8.210 nan 0.000 0.413 101 V N 0.206 120.183 119.914 0.104 0.000 2.343 101 V HA -0.302 3.818 4.120 0.000 0.000 0.247 101 V C 2.388 178.605 176.094 0.205 0.000 1.051 101 V CA 1.760 64.129 62.300 0.115 0.000 1.036 101 V CB -0.731 31.117 31.823 0.041 0.000 0.654 101 V HN 0.466 nan 8.190 nan 0.000 0.451 102 Q N -0.272 119.619 119.800 0.151 0.000 2.061 102 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 102 Q C 2.344 178.411 176.000 0.110 0.000 0.984 102 Q CA 1.299 57.182 55.803 0.134 0.000 0.846 102 Q CB -0.204 28.585 28.738 0.085 0.000 0.902 102 Q HN 0.472 nan 8.270 nan 0.000 0.421 103 K N 0.352 120.804 120.400 0.087 0.000 2.280 103 K HA -0.110 4.210 4.320 0.000 0.000 0.202 103 K C 1.759 178.404 176.600 0.074 0.000 1.047 103 K CA 0.617 56.940 56.287 0.059 0.000 0.942 103 K CB -0.061 32.462 32.500 0.039 0.000 0.739 103 K HN 0.144 nan 8.250 nan 0.000 0.457 104 L N -0.269 121.042 121.223 0.146 0.000 2.395 104 L HA 0.038 4.378 4.340 0.000 0.000 0.218 104 L C 1.242 178.146 176.870 0.057 0.000 1.130 104 L CA 1.454 56.405 54.840 0.186 0.000 0.826 104 L CB -0.339 41.949 42.059 0.381 0.000 0.941 104 L HN 0.474 nan 8.230 nan 0.000 0.451 105 G N -2.427 106.381 108.800 0.014 0.000 2.148 105 G HA2 -0.215 3.745 3.960 0.000 0.000 0.157 105 G HA3 -0.215 3.745 3.960 0.000 0.000 0.157 105 G C 0.030 174.708 174.900 -0.370 0.000 1.012 105 G CA -0.501 44.476 45.100 -0.206 0.000 0.677 105 G HN 0.101 nan 8.290 nan 0.000 0.506 106 F N 1.113 121.067 119.950 0.006 0.000 2.422 106 F HA 0.555 5.082 4.527 0.000 0.000 0.333 106 F C -1.478 174.331 175.800 0.015 0.000 1.095 106 F CA -2.598 55.407 58.000 0.007 0.000 1.038 106 F CB 1.827 40.829 39.000 0.004 0.000 1.156 106 F HN -0.136 nan 8.300 nan 0.000 0.483 107 P HA 0.155 nan 4.420 nan 0.000 0.226 107 P C -0.653 176.717 177.300 0.116 0.000 1.783 107 P CA 0.108 63.271 63.100 0.106 0.000 0.980 107 P CB -0.168 31.573 31.700 0.069 0.000 1.967 108 A N 3.251 126.153 122.820 0.137 0.000 2.409 108 A HA 0.392 4.712 4.320 0.000 0.000 0.262 108 A C 0.628 178.286 177.584 0.124 0.000 1.113 108 A CA -0.065 52.047 52.037 0.125 0.000 0.790 108 A CB 0.578 19.658 19.000 0.134 0.000 1.046 108 A HN 0.157 nan 8.150 nan 0.000 0.496 109 K N 0.342 120.816 120.400 0.124 0.000 2.502 109 K HA 0.583 4.903 4.320 0.000 0.000 0.256 109 K C -1.281 175.459 176.600 0.234 0.000 1.053 109 K CA -0.500 55.875 56.287 0.147 0.000 1.002 109 K CB 0.491 33.053 32.500 0.103 0.000 1.384 109 K HN 0.584 nan 8.250 nan 0.000 0.537 110 F N 1.696 121.680 119.950 0.057 0.000 2.872 110 F HA 0.224 4.751 4.527 0.000 0.000 0.363 110 F C -0.944 174.907 175.800 0.085 0.000 1.357 110 F CA -0.673 57.372 58.000 0.075 0.000 1.174 110 F CB 0.500 39.531 39.000 0.052 0.000 1.860 110 F HN 0.314 nan 8.300 nan 0.000 0.615 111 K N 0.875 121.221 120.400 -0.090 0.000 2.203 111 K HA 0.565 4.885 4.320 0.000 0.000 0.251 111 K C -0.603 175.939 176.600 -0.096 0.000 0.944 111 K CA -0.749 55.510 56.287 -0.048 0.000 0.829 111 K CB 1.261 33.761 32.500 0.000 0.000 1.125 111 K HN 0.184 nan 8.250 nan 0.000 0.430 112 D N 0.845 121.222 120.400 -0.037 0.000 2.686 112 D HA -0.242 4.398 4.640 0.000 0.000 0.235 112 D C -0.770 175.482 176.300 -0.080 0.000 1.160 112 D CA 0.903 54.880 54.000 -0.038 0.000 0.645 112 D CB -1.358 39.412 40.800 -0.050 0.000 1.039 112 D HN 0.563 nan 8.370 nan 0.000 0.423 113 F N 1.275 121.096 119.950 -0.215 0.000 2.529 113 F HA 0.292 4.819 4.527 0.000 0.000 0.365 113 F C 0.687 176.437 175.800 -0.083 0.000 1.102 113 F CA -0.004 57.857 58.000 -0.233 0.000 1.271 113 F CB 0.580 39.417 39.000 -0.272 0.000 1.120 113 F HN -0.039 nan 8.300 nan 0.000 0.579 114 K N 6.798 126.590 120.400 -1.014 0.000 2.562 114 K HA 0.345 4.665 4.320 0.000 0.000 0.267 114 K C -1.822 174.365 176.600 -0.688 0.000 0.938 114 K CA -0.678 55.244 56.287 -0.609 0.000 0.840 114 K CB 0.892 33.235 32.500 -0.261 0.000 1.390 114 K HN 0.466 nan 8.250 nan 0.000 0.428 115 I N 3.241 123.604 120.570 -0.345 0.000 2.441 115 I HA 0.115 4.285 4.170 0.000 0.000 0.287 115 I C 1.262 177.291 176.117 -0.146 0.000 1.049 115 I CA 0.022 61.206 61.300 -0.192 0.000 1.381 115 I CB 0.911 38.889 38.000 -0.037 0.000 1.409 115 I HN 0.584 nan 8.210 nan 0.000 0.523 116 Q N 3.697 123.424 119.800 -0.121 0.000 2.394 116 Q HA 0.142 4.482 4.340 0.000 0.000 0.218 116 Q C 0.123 176.094 176.000 -0.048 0.000 0.907 116 Q CA 0.518 56.270 55.803 -0.085 0.000 0.919 116 Q CB 0.409 29.097 28.738 -0.083 0.000 1.051 116 Q HN 0.713 nan 8.270 nan 0.000 0.538 117 N N -0.484 118.196 118.700 -0.034 0.000 2.647 117 N HA 0.331 5.071 4.740 0.000 0.000 0.259 117 N C -1.957 173.549 175.510 -0.006 0.000 1.098 117 N CA -0.207 52.833 53.050 -0.017 0.000 0.984 117 N CB 1.288 39.768 38.487 -0.012 0.000 1.683 117 N HN -0.110 nan 8.380 nan 0.000 0.501 118 I N 2.042 122.608 120.570 -0.007 0.000 2.465 118 I HA 0.493 4.663 4.170 0.000 0.000 0.291 118 I C -0.616 175.500 176.117 -0.002 0.000 1.014 118 I CA -1.091 60.206 61.300 -0.005 0.000 1.093 118 I CB 2.076 40.063 38.000 -0.023 0.000 1.267 118 I HN 0.183 nan 8.210 nan 0.000 0.431 119 V N 4.689 124.606 119.914 0.005 0.000 2.448 119 V HA 0.757 4.877 4.120 0.000 0.000 0.295 119 V C 0.361 176.460 176.094 0.009 0.000 1.025 119 V CA -0.379 61.928 62.300 0.012 0.000 0.859 119 V CB 1.572 33.406 31.823 0.018 0.000 0.988 119 V HN 0.913 nan 8.190 nan 0.000 0.431 120 G N 2.653 111.460 108.800 0.012 0.000 2.569 120 G HA2 0.793 4.753 3.960 0.000 0.000 0.300 120 G HA3 0.793 4.753 3.960 0.000 0.000 0.300 120 G C -0.721 174.184 174.900 0.007 0.000 1.269 120 G CA -0.403 44.701 45.100 0.006 0.000 0.959 120 G HN 0.891 nan 8.290 nan 0.000 0.478 121 S N -2.018 113.672 115.700 -0.016 0.000 2.599 121 S HA 0.790 5.260 4.470 0.000 0.000 0.287 121 S C -1.122 173.420 174.600 -0.097 0.000 1.105 121 S CA -0.923 57.263 58.200 -0.023 0.000 0.899 121 S CB 1.760 64.958 63.200 -0.004 0.000 1.100 121 S HN 1.219 nan 8.310 nan 0.000 0.482 122 C N 1.246 120.479 119.300 -0.112 0.000 3.090 122 C HA 0.726 5.186 4.460 0.000 0.000 0.347 122 C C -2.139 172.778 174.990 -0.122 0.000 1.147 122 C CA -0.350 58.530 59.018 -0.230 0.000 1.305 122 C CB 1.468 28.885 27.740 -0.539 0.000 1.692 122 C HN 1.057 nan 8.230 nan 0.000 0.506 123 D N 1.952 122.279 120.400 -0.122 0.000 2.481 123 D HA 0.358 4.998 4.640 0.000 0.000 0.246 123 D C 0.826 177.079 176.300 -0.078 0.000 1.109 123 D CA -0.299 53.658 54.000 -0.071 0.000 0.845 123 D CB 1.925 42.692 40.800 -0.054 0.000 1.160 123 D HN 0.529 nan 8.370 nan 0.000 0.534 124 V N 1.450 121.295 119.914 -0.114 0.000 3.129 124 V HA 0.145 4.266 4.120 0.000 0.000 0.259 124 V C 0.854 176.794 176.094 -0.256 0.000 1.116 124 V CA 0.343 62.530 62.300 -0.188 0.000 1.127 124 V CB -0.975 30.584 31.823 -0.441 0.000 0.742 124 V HN 0.756 nan 8.190 nan 0.000 0.474 125 K N 0.897 121.181 120.400 -0.193 0.000 3.125 125 K HA -0.188 4.132 4.320 0.000 0.000 0.268 125 K C -0.503 176.158 176.600 0.103 0.000 1.078 125 K CA 0.981 57.245 56.287 -0.039 0.000 0.775 125 K CB -1.804 30.714 32.500 0.029 0.000 1.253 125 K HN 0.909 nan 8.250 nan 0.000 0.486 126 F N -3.856 116.138 119.950 0.073 0.000 2.650 126 F HA 0.602 5.129 4.527 0.000 0.000 0.310 126 F C -3.121 172.713 175.800 0.057 0.000 1.112 126 F CA -3.188 54.847 58.000 0.058 0.000 0.986 126 F CB 0.793 39.826 39.000 0.055 0.000 1.285 126 F HN -0.304 nan 8.300 nan 0.000 0.440 127 P HA 0.413 nan 4.420 nan 0.000 0.272 127 P C -0.685 176.780 177.300 0.275 0.000 1.223 127 P CA 0.003 63.230 63.100 0.212 0.000 0.784 127 P CB 0.861 32.651 31.700 0.150 0.000 0.923 128 I N 1.843 122.513 120.570 0.167 0.000 2.545 128 I HA 0.360 4.530 4.170 0.000 0.000 0.292 128 I C 0.630 176.788 176.117 0.068 0.000 1.040 128 I CA -0.944 60.450 61.300 0.156 0.000 1.068 128 I CB 2.192 40.251 38.000 0.098 0.000 1.251 128 I HN 0.068 nan 8.210 nan 0.000 0.424 129 R N 5.860 126.418 120.500 0.095 0.000 2.891 129 R HA 0.280 4.620 4.340 0.000 0.000 0.248 129 R C 0.797 177.015 176.300 -0.136 0.000 1.439 129 R CA -0.224 55.897 56.100 0.036 0.000 1.288 129 R CB 0.262 30.657 30.300 0.159 0.000 1.212 129 R HN 0.663 nan 8.270 nan 0.000 0.605 130 L N 0.763 121.796 121.223 -0.316 0.000 2.131 130 L HA -0.201 4.139 4.340 0.000 0.000 0.210 130 L C 2.390 178.834 176.870 -0.710 0.000 1.092 130 L CA 1.416 55.885 54.840 -0.618 0.000 0.759 130 L CB -0.289 41.163 42.059 -1.011 0.000 0.903 130 L HN 0.574 nan 8.230 nan 0.000 0.435 131 E N 0.445 120.313 120.200 -0.554 0.000 2.051 131 E HA -0.196 4.154 4.350 0.000 0.000 0.192 131 E C 2.201 178.423 176.600 -0.631 0.000 0.991 131 E CA 1.244 57.355 56.400 -0.482 0.000 0.799 131 E CB -0.157 29.423 29.700 -0.200 0.000 0.748 131 E HN 0.489 nan 8.360 nan 0.000 0.449 132 G N 1.531 110.161 108.800 -0.284 0.000 2.418 132 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 132 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 132 G C 1.470 176.087 174.900 -0.471 0.000 1.158 132 G CA 0.702 45.764 45.100 -0.065 0.000 0.771 132 G HN 0.261 nan 8.290 nan 0.000 0.545 133 L N 1.792 122.396 121.223 -1.032 0.000 2.012 133 L HA 0.042 4.382 4.340 0.000 0.000 0.210 133 L C 2.933 179.556 176.870 -0.412 0.000 1.073 133 L CA 2.486 56.564 54.840 -1.270 0.000 0.748 133 L CB -1.293 40.226 42.059 -0.900 0.000 0.891 133 L HN 0.265 nan 8.230 nan 0.000 0.431 134 A N -1.494 121.133 122.820 -0.321 0.000 1.933 134 A HA -0.226 4.094 4.320 0.000 0.000 0.218 134 A C 2.094 179.693 177.584 0.024 0.000 1.175 134 A CA 1.558 53.532 52.037 -0.105 0.000 0.628 134 A CB -0.953 17.991 19.000 -0.093 0.000 0.814 134 A HN 0.553 nan 8.150 nan 0.000 0.444 135 Y N 0.931 121.232 120.300 0.003 0.000 2.274 135 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 135 Y C 2.699 178.609 175.900 0.017 0.000 1.145 135 Y CA 0.902 59.015 58.100 0.023 0.000 1.203 135 Y CB -0.724 37.759 38.460 0.039 0.000 0.984 135 Y HN 0.290 nan 8.280 nan 0.000 0.533 136 S N -1.802 114.000 115.700 0.170 0.000 2.528 136 S HA 0.009 4.479 4.470 0.000 0.000 0.219 136 S C 0.482 174.984 174.600 -0.164 0.000 0.985 136 S CA 0.310 58.551 58.200 0.068 0.000 0.914 136 S CB -0.095 63.225 63.200 0.201 0.000 0.776 136 S HN 0.508 nan 8.310 nan 0.000 0.526 137 H N -0.074 119.056 119.070 0.099 0.000 2.716 137 H HA 0.412 4.968 4.556 0.000 0.000 0.230 137 H C 1.078 176.429 175.328 0.038 0.000 1.401 137 H CA -0.010 56.135 56.048 0.162 0.000 1.168 137 H CB 0.282 30.210 29.762 0.278 0.000 1.935 137 H HN 0.301 nan 8.280 nan 0.000 0.538 138 A N 0.923 123.767 122.820 0.040 0.000 2.024 138 A HA -0.112 4.208 4.320 0.000 0.000 0.220 138 A C 2.360 179.829 177.584 -0.191 0.000 1.164 138 A CA 1.682 53.699 52.037 -0.033 0.000 0.643 138 A CB -0.175 18.819 19.000 -0.010 0.000 0.806 138 A HN 0.477 nan 8.150 nan 0.000 0.451 139 A N -2.137 120.436 122.820 -0.413 0.000 2.167 139 A HA 0.327 4.647 4.320 0.000 0.000 0.214 139 A C 1.334 178.312 177.584 -1.009 0.000 1.151 139 A CA 0.964 52.560 52.037 -0.736 0.000 0.735 139 A CB -0.385 18.041 19.000 -0.955 0.000 0.802 139 A HN 0.500 nan 8.150 nan 0.000 0.467 140 F N -0.595 119.242 119.950 -0.188 0.000 2.784 140 F HA 0.204 4.731 4.527 0.000 0.000 0.323 140 F C 0.817 176.298 175.800 -0.532 0.000 1.085 140 F CA 0.044 57.778 58.000 -0.443 0.000 1.196 140 F CB 0.115 38.627 39.000 -0.813 0.000 1.053 140 F HN 0.073 nan 8.300 nan 0.000 0.578 141 S N -0.853 114.739 115.700 -0.181 0.000 2.566 141 S HA 0.796 5.266 4.470 0.000 0.000 0.298 141 S C -0.408 174.203 174.600 0.018 0.000 1.083 141 S CA -0.702 57.454 58.200 -0.074 0.000 0.978 141 S CB 2.189 65.408 63.200 0.032 0.000 1.073 141 S HN -0.085 nan 8.310 nan 0.000 0.491 142 S N 1.506 117.263 115.700 0.094 0.000 2.647 142 S HA 0.591 5.061 4.470 0.000 0.000 0.300 142 S C -1.930 172.914 174.600 0.406 0.000 1.129 142 S CA -0.566 57.755 58.200 0.202 0.000 1.029 142 S CB 0.901 64.202 63.200 0.168 0.000 1.007 142 S HN 0.707 nan 8.310 nan 0.000 0.484 143 Y N 2.549 122.955 120.300 0.176 0.000 2.331 143 Y HA 0.497 5.047 4.550 0.000 0.000 0.326 143 Y C -1.091 174.729 175.900 -0.132 0.000 1.020 143 Y CA -0.982 57.152 58.100 0.055 0.000 1.136 143 Y CB 1.146 39.569 38.460 -0.061 0.000 1.157 143 Y HN 0.570 nan 8.280 nan 0.000 0.444 144 E N 7.900 127.545 120.200 -0.925 0.000 2.908 144 E HA 0.205 4.556 4.350 0.000 0.000 0.291 144 E C -2.488 173.447 176.600 -1.109 0.000 1.154 144 E CA -1.610 54.268 56.400 -0.869 0.000 0.784 144 E CB 1.496 30.896 29.700 -0.500 0.000 1.500 144 E HN 0.465 nan 8.360 nan 0.000 0.382 145 P HA -0.207 nan 4.420 nan 0.000 0.218 145 P C 0.902 177.967 177.300 -0.392 0.000 1.152 145 P CA 1.392 64.115 63.100 -0.629 0.000 0.857 145 P CB 0.431 31.842 31.700 -0.481 0.000 0.787 146 E N -1.650 118.346 120.200 -0.340 0.000 2.482 146 E HA 0.018 4.368 4.350 0.000 0.000 0.196 146 E C 1.556 178.055 176.600 -0.168 0.000 1.047 146 E CA 0.382 56.663 56.400 -0.198 0.000 0.869 146 E CB -0.226 29.388 29.700 -0.143 0.000 0.836 146 E HN 0.289 nan 8.360 nan 0.000 0.520 147 L N -0.824 120.238 121.223 -0.268 0.000 2.609 147 L HA 0.252 4.593 4.340 0.000 0.000 0.230 147 L C -0.149 176.743 176.870 0.036 0.000 1.064 147 L CA -0.195 54.586 54.840 -0.098 0.000 0.873 147 L CB 0.506 42.558 42.059 -0.012 0.000 1.139 147 L HN 0.046 nan 8.230 nan 0.000 0.490 148 F N -2.226 117.715 119.950 -0.015 0.000 2.725 148 F HA 0.658 5.185 4.527 0.000 0.000 0.309 148 F C -3.244 172.592 175.800 0.059 0.000 1.132 148 F CA -2.254 55.764 58.000 0.030 0.000 0.957 148 F CB 0.199 39.221 39.000 0.036 0.000 1.286 148 F HN -0.313 nan 8.300 nan 0.000 0.440 149 P HA 0.600 nan 4.420 nan 0.000 0.284 149 P C -0.013 177.611 177.300 0.539 0.000 1.258 149 P CA 0.226 63.524 63.100 0.331 0.000 0.824 149 P CB 1.698 33.593 31.700 0.326 0.000 1.038 150 G N 0.654 109.722 108.800 0.447 0.000 2.746 150 G HA2 -0.120 3.840 3.960 0.000 0.000 0.685 150 G HA3 -0.120 3.840 3.960 0.000 0.000 0.685 150 G C -1.621 173.468 174.900 0.315 0.000 1.350 150 G CA -0.482 44.699 45.100 0.135 0.000 0.837 150 G HN 0.756 nan 8.290 nan 0.000 0.564 151 L N 0.093 121.352 121.223 0.061 0.000 2.317 151 L HA 0.844 5.184 4.340 0.000 0.000 0.281 151 L C 0.139 177.046 176.870 0.061 0.000 1.024 151 L CA -1.268 53.678 54.840 0.178 0.000 0.810 151 L CB 1.106 43.147 42.059 -0.030 0.000 1.240 151 L HN 0.559 nan 8.230 nan 0.000 0.427 152 I N 4.771 125.397 120.570 0.093 0.000 2.336 152 I HA 0.232 4.402 4.170 0.000 0.000 0.292 152 I C -1.249 174.902 176.117 0.057 0.000 0.991 152 I CA -0.329 60.963 61.300 -0.014 0.000 1.227 152 I CB 1.214 39.121 38.000 -0.154 0.000 1.366 152 I HN 0.495 nan 8.210 nan 0.000 0.466 153 Y N 6.681 126.962 120.300 -0.032 0.000 2.326 153 Y HA 0.454 5.004 4.550 0.000 0.000 0.331 153 Y C -0.285 175.630 175.900 0.024 0.000 0.962 153 Y CA -0.918 57.187 58.100 0.009 0.000 1.167 153 Y CB 1.097 39.538 38.460 -0.033 0.000 1.148 153 Y HN 0.458 nan 8.280 nan 0.000 0.463 154 R N 7.437 127.893 120.500 -0.074 0.000 2.198 154 R HA 0.383 4.723 4.340 0.000 0.000 0.339 154 R C -0.856 175.512 176.300 0.113 0.000 1.020 154 R CA -0.428 55.700 56.100 0.048 0.000 0.864 154 R CB 0.529 30.840 30.300 0.019 0.000 1.105 154 R HN 0.886 nan 8.270 nan 0.000 0.463 155 M N 4.547 124.267 119.600 0.201 0.000 2.277 155 M HA 0.204 4.684 4.480 0.000 0.000 0.350 155 M C 0.452 176.798 176.300 0.076 0.000 1.180 155 M CA -0.376 55.024 55.300 0.167 0.000 1.103 155 M CB 1.205 33.896 32.600 0.151 0.000 1.577 155 M HN 0.492 nan 8.290 nan 0.000 0.459 156 K N 2.763 123.182 120.400 0.033 0.000 2.044 156 K HA 0.149 4.469 4.320 0.000 0.000 0.204 156 K C -0.043 176.571 176.600 0.024 0.000 1.045 156 K CA 0.994 57.302 56.287 0.036 0.000 0.951 156 K CB -0.109 32.411 32.500 0.033 0.000 0.738 156 K HN 0.565 nan 8.250 nan 0.000 0.443 157 V N 5.021 124.940 119.914 0.008 0.000 2.349 157 V HA 0.221 4.341 4.120 0.000 0.000 0.284 157 V C -2.333 173.764 176.094 0.005 0.000 1.014 157 V CA -1.849 60.455 62.300 0.007 0.000 0.826 157 V CB 1.553 33.377 31.823 0.003 0.000 1.009 157 V HN 0.117 nan 8.190 nan 0.000 0.431 158 P HA 0.273 nan 4.420 nan 0.000 0.274 158 P C -0.578 176.736 177.300 0.023 0.000 1.256 158 P CA -0.679 62.431 63.100 0.016 0.000 0.795 158 P CB 1.130 32.839 31.700 0.016 0.000 1.038 159 K N 1.285 121.697 120.400 0.020 0.000 2.121 159 K HA 0.258 4.578 4.320 0.000 0.000 0.235 159 K C 0.046 176.662 176.600 0.027 0.000 1.200 159 K CA 0.084 56.386 56.287 0.025 0.000 1.115 159 K CB -0.487 32.023 32.500 0.016 0.000 1.474 159 K HN 0.329 nan 8.250 nan 0.000 0.295 160 I N 1.513 122.108 120.570 0.042 0.000 2.846 160 I HA 0.354 4.524 4.170 0.000 0.000 0.307 160 I C -0.049 176.106 176.117 0.064 0.000 1.053 160 I CA -1.154 60.173 61.300 0.045 0.000 1.050 160 I CB 2.065 40.095 38.000 0.050 0.000 1.239 160 I HN -0.021 nan 8.210 nan 0.000 0.439 161 V N 5.370 125.315 119.914 0.051 0.000 2.448 161 V HA 0.449 4.569 4.120 0.000 0.000 0.295 161 V C -0.249 175.878 176.094 0.056 0.000 1.025 161 V CA -0.530 61.804 62.300 0.056 0.000 0.859 161 V CB 2.039 33.873 31.823 0.018 0.000 0.988 161 V HN 0.391 nan 8.190 nan 0.000 0.431 162 L N 5.311 126.585 121.223 0.084 0.000 2.334 162 L HA 0.612 4.952 4.340 0.000 0.000 0.272 162 L C -0.433 176.433 176.870 -0.005 0.000 1.020 162 L CA -0.235 54.633 54.840 0.046 0.000 0.812 162 L CB 1.628 43.708 42.059 0.036 0.000 1.264 162 L HN 0.428 nan 8.230 nan 0.000 0.439 163 L N 3.408 124.591 121.223 -0.067 0.000 2.343 163 L HA 0.561 4.901 4.340 0.000 0.000 0.278 163 L C -1.096 175.568 176.870 -0.344 0.000 0.996 163 L CA -0.270 54.434 54.840 -0.228 0.000 0.831 163 L CB 1.305 43.243 42.059 -0.202 0.000 1.232 163 L HN 0.505 nan 8.230 nan 0.000 0.413 164 I N 3.843 124.178 120.570 -0.393 0.000 2.355 164 I HA 0.341 4.511 4.170 0.000 0.000 0.288 164 I C -0.641 175.219 176.117 -0.428 0.000 0.999 164 I CA -0.355 60.764 61.300 -0.300 0.000 1.163 164 I CB 1.175 39.079 38.000 -0.159 0.000 1.316 164 I HN 0.304 nan 8.210 nan 0.000 0.454 165 F N 4.462 124.428 119.950 0.026 0.000 2.403 165 F HA 0.241 4.768 4.527 0.000 0.000 0.326 165 F C 1.184 176.985 175.800 0.003 0.000 1.081 165 F CA -0.397 57.622 58.000 0.032 0.000 1.041 165 F CB 1.193 40.215 39.000 0.038 0.000 1.234 165 F HN 0.142 nan 8.300 nan 0.000 0.503 166 V N 1.381 121.434 119.914 0.232 0.000 2.568 166 V HA -0.230 3.890 4.120 0.000 0.000 0.253 166 V C 1.894 178.055 176.094 0.112 0.000 1.072 166 V CA 2.531 64.903 62.300 0.119 0.000 1.084 166 V CB -0.585 31.306 31.823 0.113 0.000 0.676 166 V HN 0.867 nan 8.190 nan 0.000 0.469 167 S N -0.673 115.106 115.700 0.131 0.000 2.561 167 S HA 0.220 4.690 4.470 0.000 0.000 0.225 167 S C 1.644 176.269 174.600 0.041 0.000 0.977 167 S CA 0.868 59.116 58.200 0.080 0.000 0.926 167 S CB 0.323 63.556 63.200 0.055 0.000 0.769 167 S HN 1.520 nan 8.310 nan 0.000 0.533 168 G N 0.757 109.574 108.800 0.028 0.000 2.194 168 G HA2 -0.233 3.728 3.960 0.000 0.000 0.236 168 G HA3 -0.233 3.728 3.960 0.000 0.000 0.236 168 G C -0.080 174.802 174.900 -0.030 0.000 0.987 168 G CA -0.111 44.929 45.100 -0.100 0.000 0.635 168 G HN 0.555 nan 8.290 nan 0.000 0.520 169 K N 0.656 121.104 120.400 0.081 0.000 2.276 169 K HA 0.620 4.940 4.320 0.000 0.000 0.283 169 K C 0.120 176.856 176.600 0.227 0.000 1.044 169 K CA -0.125 56.240 56.287 0.131 0.000 0.944 169 K CB 1.606 34.188 32.500 0.136 0.000 1.012 169 K HN 0.520 nan 8.250 nan 0.000 0.472 170 I N 0.950 121.606 120.570 0.143 0.000 2.608 170 I HA 0.407 4.577 4.170 0.000 0.000 0.295 170 I C -1.292 174.893 176.117 0.112 0.000 1.049 170 I CA -1.003 60.371 61.300 0.124 0.000 1.063 170 I CB 1.739 39.811 38.000 0.120 0.000 1.248 170 I HN 0.216 nan 8.210 nan 0.000 0.424 171 V N 7.616 127.593 119.914 0.105 0.000 2.495 171 V HA 0.487 4.607 4.120 0.000 0.000 0.298 171 V C -0.191 175.939 176.094 0.060 0.000 1.031 171 V CA -0.401 61.955 62.300 0.093 0.000 0.871 171 V CB 1.609 33.516 31.823 0.140 0.000 0.988 171 V HN 0.542 nan 8.190 nan 0.000 0.432 172 I N 4.734 125.337 120.570 0.054 0.000 2.382 172 I HA 0.528 4.698 4.170 0.000 0.000 0.285 172 I C 0.246 176.385 176.117 0.038 0.000 1.007 172 I CA -0.109 61.224 61.300 0.055 0.000 1.142 172 I CB 1.918 39.964 38.000 0.076 0.000 1.289 172 I HN 0.761 nan 8.210 nan 0.000 0.453 173 T N 0.946 115.519 114.554 0.032 0.000 2.924 173 T HA 0.762 5.112 4.350 0.000 0.000 0.291 173 T C 0.694 175.404 174.700 0.016 0.000 1.045 173 T CA -0.050 62.062 62.100 0.021 0.000 1.015 173 T CB 1.993 70.872 68.868 0.017 0.000 1.103 173 T HN 0.956 nan 8.240 nan 0.000 0.496 174 G N 0.135 108.939 108.800 0.007 0.000 2.195 174 G HA2 0.111 4.071 3.960 0.000 0.000 0.224 174 G HA3 0.111 4.071 3.960 0.000 0.000 0.224 174 G C 0.402 175.301 174.900 -0.002 0.000 0.990 174 G CA -0.039 45.063 45.100 0.003 0.000 0.639 174 G HN 1.484 nan 8.290 nan 0.000 0.514 175 A N -0.079 122.739 122.820 -0.004 0.000 2.366 175 A HA 0.678 4.998 4.320 0.000 0.000 0.249 175 A C 1.243 178.815 177.584 -0.020 0.000 1.084 175 A CA 0.762 52.790 52.037 -0.014 0.000 0.794 175 A CB 0.431 19.415 19.000 -0.028 0.000 1.034 175 A HN 0.148 nan 8.150 nan 0.000 0.491 176 K N 0.095 120.482 120.400 -0.021 0.000 2.373 176 K HA 0.215 4.535 4.320 0.000 0.000 0.200 176 K C -0.094 176.497 176.600 -0.017 0.000 1.054 176 K CA 0.649 56.924 56.287 -0.020 0.000 1.065 176 K CB 0.175 32.664 32.500 -0.018 0.000 0.886 176 K HN 0.885 nan 8.250 nan 0.000 0.546 177 M N -2.082 117.500 119.600 -0.031 0.000 2.471 177 M HA 0.401 4.881 4.480 0.000 0.000 0.284 177 M C 0.600 176.839 176.300 -0.102 0.000 1.203 177 M CA -0.686 54.589 55.300 -0.042 0.000 0.915 177 M CB 2.453 35.039 32.600 -0.023 0.000 1.734 177 M HN -0.244 nan 8.290 nan 0.000 0.485 178 R N 1.142 121.553 120.500 -0.148 0.000 2.159 178 R HA -0.226 4.114 4.340 0.000 0.000 0.249 178 R C 0.865 176.864 176.300 -0.501 0.000 1.136 178 R CA 3.172 59.072 56.100 -0.334 0.000 0.951 178 R CB -0.308 29.812 30.300 -0.300 0.000 0.876 178 R HN 0.876 nan 8.270 nan 0.000 0.440 179 D N 0.011 120.246 120.400 -0.277 0.000 2.221 179 D HA -0.158 4.482 4.640 0.000 0.000 0.204 179 D C 1.728 177.998 176.300 -0.050 0.000 0.982 179 D CA 1.317 55.240 54.000 -0.128 0.000 0.857 179 D CB -0.203 40.592 40.800 -0.008 0.000 0.934 179 D HN 0.537 nan 8.370 nan 0.000 0.475 180 E N -0.118 120.043 120.200 -0.065 0.000 2.106 180 E HA -0.096 4.254 4.350 0.000 0.000 0.192 180 E C 1.945 178.549 176.600 0.007 0.000 0.984 180 E CA 1.091 57.482 56.400 -0.015 0.000 0.806 180 E CB 0.033 29.721 29.700 -0.020 0.000 0.750 180 E HN 0.188 nan 8.360 nan 0.000 0.458 181 T N 0.457 114.979 114.554 -0.052 0.000 2.788 181 T HA -0.149 4.201 4.350 0.000 0.000 0.268 181 T C 1.420 176.218 174.700 0.163 0.000 1.044 181 T CA 1.056 63.157 62.100 0.002 0.000 1.139 181 T CB -0.249 68.559 68.868 -0.099 0.000 0.867 181 T HN 0.173 nan 8.240 nan 0.000 0.454 182 Y N 1.342 121.703 120.300 0.101 0.000 2.184 182 Y HA 0.118 4.668 4.550 0.000 0.000 0.290 182 Y C 2.478 178.467 175.900 0.148 0.000 1.129 182 Y CA -0.013 58.183 58.100 0.161 0.000 1.144 182 Y CB -0.579 37.974 38.460 0.155 0.000 0.995 182 Y HN 0.024 nan 8.280 nan 0.000 0.513 183 K N 0.372 120.910 120.400 0.229 0.000 2.097 183 K HA -0.114 4.206 4.320 0.000 0.000 0.206 183 K C 2.192 178.854 176.600 0.104 0.000 1.049 183 K CA 1.020 57.383 56.287 0.126 0.000 0.933 183 K CB -0.259 32.281 32.500 0.067 0.000 0.717 183 K HN 0.278 nan 8.250 nan 0.000 0.442 184 A N 0.559 123.449 122.820 0.117 0.000 1.902 184 A HA -0.185 4.135 4.320 0.000 0.000 0.217 184 A C 2.026 179.668 177.584 0.096 0.000 1.181 184 A CA 1.308 53.393 52.037 0.080 0.000 0.623 184 A CB -0.719 18.332 19.000 0.085 0.000 0.818 184 A HN 0.386 nan 8.150 nan 0.000 0.443 185 F N 0.894 120.876 119.950 0.053 0.000 2.146 185 F HA -0.106 4.421 4.527 0.000 0.000 0.298 185 F C 2.198 178.046 175.800 0.079 0.000 1.096 185 F CA 1.936 59.972 58.000 0.061 0.000 1.275 185 F CB -0.089 38.968 39.000 0.095 0.000 1.008 185 F HN 0.207 nan 8.300 nan 0.000 0.480 186 E N 0.461 120.652 120.200 -0.014 0.000 2.106 186 E HA -0.198 4.152 4.350 0.000 0.000 0.192 186 E C 1.923 178.453 176.600 -0.116 0.000 0.984 186 E CA 1.317 57.656 56.400 -0.102 0.000 0.806 186 E CB -0.788 28.927 29.700 0.024 0.000 0.750 186 E HN 0.633 nan 8.360 nan 0.000 0.458 187 N N 0.289 118.936 118.700 -0.090 0.000 2.166 187 N HA -0.147 4.593 4.740 0.000 0.000 0.186 187 N C 1.757 177.156 175.510 -0.186 0.000 1.019 187 N CA 0.561 53.548 53.050 -0.106 0.000 0.856 187 N CB -0.038 38.396 38.487 -0.089 0.000 0.993 187 N HN 0.018 nan 8.380 nan 0.000 0.426 188 I N -0.010 120.402 120.570 -0.262 0.000 3.226 188 I HA -0.097 4.074 4.170 0.000 0.000 0.277 188 I C 1.596 177.516 176.117 -0.329 0.000 1.243 188 I CA 0.317 61.403 61.300 -0.357 0.000 1.459 188 I CB -0.234 37.527 38.000 -0.398 0.000 1.093 188 I HN 0.109 nan 8.210 nan 0.000 0.453 189 Y N 2.690 122.708 120.300 -0.469 0.000 2.114 189 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 189 Y C -0.684 175.121 175.900 -0.159 0.000 1.165 189 Y CA 2.134 59.982 58.100 -0.419 0.000 1.148 189 Y CB -1.826 36.293 38.460 -0.568 0.000 0.972 189 Y HN 0.201 nan 8.280 nan 0.000 0.504 190 P HA -0.195 nan 4.420 nan 0.000 0.218 190 P C 1.935 179.128 177.300 -0.178 0.000 1.148 190 P CA 1.924 64.905 63.100 -0.199 0.000 0.822 190 P CB -0.203 31.457 31.700 -0.066 0.000 0.784 191 V N -1.363 118.464 119.914 -0.145 0.000 2.719 191 V HA -0.108 4.012 4.120 0.000 0.000 0.252 191 V C 1.868 177.990 176.094 0.047 0.000 1.065 191 V CA 1.274 63.571 62.300 -0.005 0.000 1.086 191 V CB -1.084 30.697 31.823 -0.071 0.000 0.700 191 V HN -0.028 nan 8.190 nan 0.000 0.467 192 L N 0.313 121.461 121.223 -0.125 0.000 2.056 192 L HA -0.089 4.251 4.340 0.000 0.000 0.207 192 L C 2.866 179.798 176.870 0.104 0.000 1.078 192 L CA 1.915 56.748 54.840 -0.012 0.000 0.749 192 L CB -0.930 41.067 42.059 -0.104 0.000 0.901 192 L HN 0.462 nan 8.230 nan 0.000 0.433 193 S N -0.119 115.493 115.700 -0.146 0.000 2.356 193 S HA -0.275 4.195 4.470 0.000 0.000 0.223 193 S C 1.949 176.428 174.600 -0.200 0.000 1.032 193 S CA 1.754 59.821 58.200 -0.221 0.000 1.005 193 S CB -0.178 62.779 63.200 -0.405 0.000 0.867 193 S HN 0.446 nan 8.310 nan 0.000 0.449 194 E N -1.039 119.060 120.200 -0.168 0.000 2.209 194 E HA -0.130 4.220 4.350 0.000 0.000 0.196 194 E C 0.274 176.566 176.600 -0.515 0.000 0.993 194 E CA 0.967 57.181 56.400 -0.310 0.000 0.819 194 E CB -0.071 29.450 29.700 -0.299 0.000 0.745 194 E HN 0.665 nan 8.360 nan 0.000 0.477 195 F N 0.450 120.371 119.950 -0.048 0.000 2.750 195 F HA 0.264 4.792 4.527 0.000 0.000 0.297 195 F C 0.668 176.468 175.800 0.002 0.000 1.138 195 F CA -0.524 57.465 58.000 -0.019 0.000 1.346 195 F CB 0.314 39.307 39.000 -0.011 0.000 0.965 195 F HN -0.211 nan 8.300 nan 0.000 0.514 196 R N 1.846 122.361 120.500 0.025 0.000 2.585 196 R HA 0.010 4.350 4.340 0.000 0.000 0.275 196 R C 0.220 176.526 176.300 0.010 0.000 1.018 196 R CA -0.186 55.899 56.100 -0.025 0.000 1.072 196 R CB 0.462 30.473 30.300 -0.481 0.000 0.953 196 R HN -0.009 nan 8.270 nan 0.000 0.419 197 K N 6.841 127.292 120.400 0.086 0.000 2.278 197 K HA 0.050 4.370 4.320 0.000 0.000 0.289 197 K C 0.805 177.416 176.600 0.018 0.000 1.080 197 K CA -0.458 55.867 56.287 0.064 0.000 0.934 197 K CB 0.106 32.660 32.500 0.090 0.000 1.093 197 K HN 0.424 nan 8.250 nan 0.000 0.459 198 I N 0.000 120.564 120.570 -0.010 0.000 2.984 198 I HA 0.000 4.170 4.170 0.000 0.000 0.288 198 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 198 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494