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 2dws_1_A DATA FIRST_RESID 44 DATA SEQUENCE LPRVKHTLVP PPFAHAHEQV AASGPVINEF EMRIIEKEVQ LDEDAYLQAM DATA SEQUENCE TFDGSIPGPL MIVHEGDYVE LTLINPPENT MPHNIDFHAA TGALGGGGLT DATA SEQUENCE LINPGEKVVL RFKATRAGAF VYHCAPGGPM IPWHVVSGMA GCIMVLPRDG DATA SEQUENCE LKDHEGKPVR YDTVYYIGES DHYIPKDEDG TYMRFSDPSE GYEDMVAVMD DATA SEQUENCE TLIPSHIVFN GAVGALTGEG ALKAKVGDNV LFVHSQPNRD SRPHLIGGHG DATA SEQUENCE DLVWETGKFH NAPERDLETW FIRGGSAGAA LYKFLQPGVY AYVNHNLIEA DATA SEQUENCE VHKGATAHVL VEGEWDNDLM EQVVAPVG 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.841 176.870 -0.049 0.000 1.165 44 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 44 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 45 P HA 0.467 nan 4.420 nan 0.000 0.268 45 P C -0.963 176.303 177.300 -0.056 0.000 1.205 45 P CA -0.202 62.872 63.100 -0.044 0.000 0.771 45 P CB 0.461 32.142 31.700 -0.033 0.000 0.858 46 R N 1.189 121.642 120.500 -0.078 0.000 2.494 46 R HA 0.605 4.944 4.340 -0.001 0.000 0.305 46 R C -1.235 174.979 176.300 -0.144 0.000 0.959 46 R CA -0.880 55.158 56.100 -0.104 0.000 0.864 46 R CB 1.737 31.975 30.300 -0.103 0.000 1.159 46 R HN 0.193 nan 8.270 nan 0.000 0.446 47 V N 3.307 123.097 119.914 -0.207 0.000 2.407 47 V HA 0.267 4.387 4.120 -0.001 0.000 0.291 47 V C -0.506 175.278 176.094 -0.516 0.000 1.018 47 V CA -0.897 61.199 62.300 -0.341 0.000 0.842 47 V CB 1.624 33.225 31.823 -0.370 0.000 0.996 47 V HN 0.558 nan 8.190 nan 0.000 0.426 48 K N 4.488 124.625 120.400 -0.439 0.000 2.227 48 K HA 0.443 4.762 4.320 -0.001 0.000 0.280 48 K C -0.437 175.869 176.600 -0.491 0.000 1.041 48 K CA -0.104 55.945 56.287 -0.396 0.000 0.905 48 K CB 0.454 32.825 32.500 -0.214 0.000 1.068 48 K HN 0.736 nan 8.250 nan 0.000 0.470 49 H N 2.092 120.938 119.070 -0.374 0.000 2.499 49 H HA 0.329 4.884 4.556 -0.001 0.000 0.340 49 H C -0.524 174.706 175.328 -0.164 0.000 1.148 49 H CA -0.694 55.139 56.048 -0.358 0.000 1.215 49 H CB 2.049 31.386 29.762 -0.709 0.000 1.529 49 H HN 0.562 nan 8.280 nan 0.000 0.510 50 T N 4.008 118.598 114.554 0.060 0.000 2.770 50 T HA 0.286 4.635 4.350 -0.001 0.000 0.297 50 T C 0.825 175.633 174.700 0.179 0.000 0.997 50 T CA -0.663 61.500 62.100 0.104 0.000 0.949 50 T CB 0.290 69.208 68.868 0.083 0.000 0.941 50 T HN 0.204 nan 8.240 nan 0.000 0.457 51 L N 3.604 124.956 121.223 0.216 0.000 2.452 51 L HA 0.525 4.865 4.340 -0.001 0.000 0.267 51 L C 0.536 177.548 176.870 0.238 0.000 1.188 51 L CA -0.475 54.531 54.840 0.277 0.000 0.821 51 L CB 0.520 42.735 42.059 0.260 0.000 1.102 51 L HN 0.415 nan 8.230 nan 0.000 0.470 52 V N 0.216 120.290 119.914 0.266 0.000 2.864 52 V HA 0.635 4.754 4.120 -0.001 0.000 0.314 52 V C -2.574 173.663 176.094 0.238 0.000 1.073 52 V CA -2.545 59.891 62.300 0.226 0.000 0.956 52 V CB 1.469 33.426 31.823 0.225 0.000 1.023 52 V HN 0.518 nan 8.190 nan 0.000 0.435 53 P HA 0.270 nan 4.420 nan 0.000 0.266 53 P C -2.614 174.841 177.300 0.257 0.000 1.195 53 P CA -0.668 62.559 63.100 0.212 0.000 0.768 53 P CB -0.205 31.603 31.700 0.181 0.000 0.838 54 P HA 0.038 nan 4.420 nan 0.000 0.269 54 P C -1.998 175.301 177.300 -0.002 0.000 1.217 54 P CA -1.216 61.936 63.100 0.088 0.000 0.783 54 P CB -0.281 31.394 31.700 -0.041 0.000 0.898 55 P HA 0.122 nan 4.420 nan 0.000 0.257 55 P C -0.139 177.039 177.300 -0.203 0.000 1.325 55 P CA 0.168 63.094 63.100 -0.290 0.000 0.850 55 P CB 0.015 31.438 31.700 -0.462 0.000 1.324 56 F N 1.457 121.512 119.950 0.174 0.000 2.362 56 F HA 0.554 5.081 4.527 -0.001 0.000 0.311 56 F C 1.163 177.038 175.800 0.126 0.000 1.161 56 F CA -0.767 57.333 58.000 0.166 0.000 1.085 56 F CB 0.370 39.456 39.000 0.145 0.000 1.311 56 F HN -0.141 nan 8.300 nan 0.000 0.524 57 A N -0.355 122.639 122.820 0.291 0.000 2.414 57 A HA 0.425 4.744 4.320 -0.001 0.000 0.306 57 A C -0.686 176.993 177.584 0.159 0.000 1.054 57 A CA -0.781 51.324 52.037 0.112 0.000 0.724 57 A CB 0.507 19.485 19.000 -0.035 0.000 1.267 57 A HN 0.878 nan 8.150 nan 0.000 0.418 58 H N 1.079 120.274 119.070 0.208 0.000 2.929 58 H HA 0.436 4.991 4.556 -0.001 0.000 0.358 58 H C 0.484 175.988 175.328 0.294 0.000 1.111 58 H CA 0.086 56.269 56.048 0.225 0.000 1.409 58 H CB 0.561 30.459 29.762 0.228 0.000 1.373 58 H HN 0.817 nan 8.280 nan 0.000 0.610 59 A N 3.443 126.519 122.820 0.427 0.000 2.565 59 A HA 0.128 4.447 4.320 -0.001 0.000 0.237 59 A C 0.223 178.092 177.584 0.475 0.000 1.053 59 A CA 0.708 52.939 52.037 0.324 0.000 0.755 59 A CB -0.393 18.732 19.000 0.209 0.000 0.980 59 A HN 1.064 nan 8.150 nan 0.000 0.506 60 H N -0.234 118.950 119.070 0.189 0.000 2.932 60 H HA 0.590 5.145 4.556 -0.001 0.000 0.307 60 H C -1.541 173.865 175.328 0.130 0.000 1.391 60 H CA -0.942 55.224 56.048 0.198 0.000 1.130 60 H CB 0.780 30.619 29.762 0.128 0.000 1.836 60 H HN 0.596 nan 8.280 nan 0.000 0.522 61 E N 0.540 120.820 120.200 0.132 0.000 2.234 61 E HA 0.159 4.509 4.350 -0.001 0.000 0.266 61 E C 0.269 177.001 176.600 0.219 0.000 0.877 61 E CA -0.711 55.700 56.400 0.018 0.000 0.758 61 E CB 3.235 32.945 29.700 0.017 0.000 1.170 61 E HN 0.564 nan 8.360 nan 0.000 0.415 62 Q N 0.371 120.203 119.800 0.052 0.000 2.061 62 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 62 Q C 0.538 176.648 176.000 0.183 0.000 0.984 62 Q CA 1.006 56.860 55.803 0.086 0.000 0.846 62 Q CB 0.134 28.727 28.738 -0.242 0.000 0.902 62 Q HN 0.270 nan 8.270 nan 0.000 0.421 63 V N 1.392 121.321 119.914 0.025 0.000 2.432 63 V HA 0.315 4.435 4.120 -0.001 0.000 0.275 63 V C -0.041 175.947 176.094 -0.176 0.000 1.043 63 V CA -0.705 61.569 62.300 -0.045 0.000 0.925 63 V CB 0.972 32.755 31.823 -0.066 0.000 0.985 63 V HN 0.247 nan 8.190 nan 0.000 0.466 64 A N 4.068 126.611 122.820 -0.461 0.000 2.520 64 A HA 0.485 4.804 4.320 -0.001 0.000 0.245 64 A C 1.387 178.821 177.584 -0.250 0.000 1.072 64 A CA 0.438 52.085 52.037 -0.650 0.000 0.761 64 A CB 0.328 18.908 19.000 -0.699 0.000 1.004 64 A HN 1.342 nan 8.150 nan 0.000 0.499 65 A N 2.187 124.911 122.820 -0.161 0.000 2.169 65 A HA 0.401 4.720 4.320 -0.001 0.000 0.212 65 A C 1.228 178.770 177.584 -0.069 0.000 1.153 65 A CA 1.285 53.271 52.037 -0.084 0.000 0.756 65 A CB -0.144 18.828 19.000 -0.046 0.000 0.813 65 A HN 1.022 nan 8.150 nan 0.000 0.471 66 S N -2.777 112.875 115.700 -0.079 0.000 2.685 66 S HA 0.605 5.075 4.470 -0.001 0.000 0.282 66 S C 0.399 174.970 174.600 -0.048 0.000 1.159 66 S CA -0.071 58.100 58.200 -0.048 0.000 0.833 66 S CB 1.027 64.210 63.200 -0.028 0.000 1.151 66 S HN 0.652 nan 8.310 nan 0.000 0.485 67 G N 1.130 109.917 108.800 -0.023 0.000 2.588 67 G HA2 0.494 4.453 3.960 -0.001 0.000 0.278 67 G HA3 0.494 4.453 3.960 -0.001 0.000 0.278 67 G C -2.745 172.164 174.900 0.015 0.000 1.307 67 G CA -1.187 43.910 45.100 -0.006 0.000 1.016 67 G HN 0.545 nan 8.290 nan 0.000 0.503 68 P HA 0.169 nan 4.420 nan 0.000 0.263 68 P C -0.031 177.320 177.300 0.084 0.000 1.175 68 P CA 0.102 63.243 63.100 0.070 0.000 0.761 68 P CB 0.779 32.536 31.700 0.096 0.000 0.794 69 V N 0.943 120.917 119.914 0.100 0.000 3.102 69 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 69 V C -0.479 175.681 176.094 0.110 0.000 1.135 69 V CA -1.099 61.246 62.300 0.075 0.000 1.022 69 V CB 2.202 34.050 31.823 0.043 0.000 1.056 69 V HN 0.220 nan 8.190 nan 0.000 0.436 70 I N 3.015 123.610 120.570 0.041 0.000 2.297 70 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 70 I C -0.083 176.007 176.117 -0.045 0.000 1.033 70 I CA -0.234 61.076 61.300 0.017 0.000 1.253 70 I CB 0.734 38.696 38.000 -0.064 0.000 1.396 70 I HN 0.635 nan 8.210 nan 0.000 0.476 71 N N 7.355 126.033 118.700 -0.035 0.000 2.408 71 N HA 0.177 4.916 4.740 -0.001 0.000 0.257 71 N C -0.574 174.791 175.510 -0.241 0.000 1.064 71 N CA -0.237 52.745 53.050 -0.113 0.000 0.952 71 N CB 1.170 39.667 38.487 0.017 0.000 1.093 71 N HN 0.578 nan 8.380 nan 0.000 0.490 72 E N 2.129 122.123 120.200 -0.342 0.000 2.146 72 E HA 0.327 4.676 4.350 -0.001 0.000 0.282 72 E C -0.835 175.524 176.600 -0.401 0.000 0.989 72 E CA -0.190 56.051 56.400 -0.266 0.000 0.799 72 E CB 0.848 30.435 29.700 -0.190 0.000 1.088 72 E HN 0.350 nan 8.360 nan 0.000 0.397 73 F N 1.260 121.219 119.950 0.014 0.000 2.577 73 F HA 0.380 4.906 4.527 -0.001 0.000 0.318 73 F C 0.202 176.012 175.800 0.018 0.000 1.065 73 F CA -0.862 57.149 58.000 0.019 0.000 0.929 73 F CB 2.004 41.006 39.000 0.004 0.000 1.237 73 F HN 0.318 nan 8.300 nan 0.000 0.468 74 E N 2.830 123.170 120.200 0.233 0.000 2.272 74 E HA 0.644 4.994 4.350 -0.001 0.000 0.269 74 E C -1.590 175.097 176.600 0.145 0.000 0.877 74 E CA -0.665 55.824 56.400 0.150 0.000 0.755 74 E CB 1.658 31.416 29.700 0.098 0.000 1.192 74 E HN 0.632 nan 8.360 nan 0.000 0.422 75 M N 2.927 122.602 119.600 0.124 0.000 2.446 75 M HA 0.446 4.926 4.480 -0.001 0.000 0.294 75 M C -0.676 175.701 176.300 0.128 0.000 1.158 75 M CA -0.791 54.587 55.300 0.131 0.000 0.899 75 M CB 2.687 35.368 32.600 0.134 0.000 1.687 75 M HN 0.321 nan 8.290 nan 0.000 0.455 76 R N 2.005 122.574 120.500 0.114 0.000 2.393 76 R HA 0.651 4.990 4.340 -0.001 0.000 0.310 76 R C -1.227 175.106 176.300 0.055 0.000 0.968 76 R CA -0.522 55.625 56.100 0.079 0.000 0.867 76 R CB 1.088 31.424 30.300 0.059 0.000 1.124 76 R HN 0.686 nan 8.270 nan 0.000 0.450 77 I N 5.916 126.484 120.570 -0.002 0.000 2.471 77 I HA 0.168 4.337 4.170 -0.001 0.000 0.286 77 I C -0.033 176.005 176.117 -0.132 0.000 1.079 77 I CA 0.153 61.366 61.300 -0.145 0.000 1.398 77 I CB 0.849 38.676 38.000 -0.288 0.000 1.403 77 I HN 0.454 nan 8.210 nan 0.000 0.530 78 I N 6.596 127.075 120.570 -0.152 0.000 2.439 78 I HA 0.268 4.438 4.170 -0.001 0.000 0.283 78 I C -0.352 175.683 176.117 -0.138 0.000 1.023 78 I CA -0.574 60.666 61.300 -0.101 0.000 1.100 78 I CB 1.274 39.247 38.000 -0.045 0.000 1.238 78 I HN 0.560 nan 8.210 nan 0.000 0.445 79 E N 7.632 127.765 120.200 -0.112 0.000 2.229 79 E HA 0.477 4.826 4.350 -0.001 0.000 0.283 79 E C -0.824 175.742 176.600 -0.056 0.000 1.030 79 E CA -0.609 55.731 56.400 -0.099 0.000 0.836 79 E CB 1.186 30.852 29.700 -0.057 0.000 1.068 79 E HN 0.512 nan 8.360 nan 0.000 0.401 80 K N 1.287 121.653 120.400 -0.056 0.000 2.598 80 K HA 0.271 4.590 4.320 -0.001 0.000 0.271 80 K C -1.127 175.463 176.600 -0.017 0.000 0.947 80 K CA -0.942 55.330 56.287 -0.026 0.000 0.854 80 K CB 1.318 33.806 32.500 -0.021 0.000 1.401 80 K HN 0.313 nan 8.250 nan 0.000 0.415 81 E N 1.971 122.177 120.200 0.010 0.000 2.344 81 E HA 0.211 4.560 4.350 -0.001 0.000 0.270 81 E C -0.512 176.120 176.600 0.054 0.000 1.021 81 E CA -0.679 55.745 56.400 0.041 0.000 0.887 81 E CB 1.014 30.740 29.700 0.043 0.000 0.997 81 E HN 0.463 nan 8.360 nan 0.000 0.429 82 V N 1.384 121.323 119.914 0.042 0.000 2.864 82 V HA 0.409 4.528 4.120 -0.001 0.000 0.314 82 V C -0.603 175.477 176.094 -0.023 0.000 1.073 82 V CA -1.089 61.211 62.300 0.000 0.000 0.956 82 V CB 1.690 33.464 31.823 -0.082 0.000 1.023 82 V HN 0.748 nan 8.190 nan 0.000 0.435 83 Q N 1.612 121.334 119.800 -0.130 0.000 2.349 83 Q HA 0.506 4.846 4.340 -0.001 0.000 0.254 83 Q C 0.143 175.903 176.000 -0.400 0.000 0.980 83 Q CA -0.420 55.107 55.803 -0.459 0.000 0.924 83 Q CB 1.465 29.906 28.738 -0.495 0.000 1.209 83 Q HN 0.908 nan 8.270 nan 0.000 0.445 84 L N 2.382 123.312 121.223 -0.488 0.000 2.209 84 L HA 0.158 4.498 4.340 -0.001 0.000 0.207 84 L C 0.625 177.274 176.870 -0.369 0.000 1.094 84 L CA 0.613 55.185 54.840 -0.446 0.000 0.790 84 L CB 0.164 41.824 42.059 -0.665 0.000 0.932 84 L HN 0.639 nan 8.230 nan 0.000 0.447 85 D N -2.392 117.768 120.400 -0.399 0.000 2.692 85 D HA 0.038 4.678 4.640 -0.001 0.000 0.303 85 D C 0.298 176.451 176.300 -0.244 0.000 1.278 85 D CA -0.518 53.341 54.000 -0.235 0.000 0.852 85 D CB 1.129 41.860 40.800 -0.116 0.000 1.375 85 D HN -0.127 nan 8.370 nan 0.000 0.453 86 E N -0.577 119.543 120.200 -0.133 0.000 2.097 86 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 86 E C 0.233 176.780 176.600 -0.088 0.000 1.000 86 E CA 1.731 58.071 56.400 -0.100 0.000 0.804 86 E CB 0.148 29.824 29.700 -0.041 0.000 0.740 86 E HN 0.427 nan 8.360 nan 0.000 0.454 87 D N -1.301 119.078 120.400 -0.035 0.000 2.402 87 D HA 0.213 4.853 4.640 -0.001 0.000 0.216 87 D C -0.512 175.841 176.300 0.088 0.000 1.128 87 D CA -0.138 53.906 54.000 0.073 0.000 0.833 87 D CB 0.689 41.585 40.800 0.161 0.000 0.971 87 D HN 0.109 nan 8.370 nan 0.000 0.503 88 A N 0.066 122.757 122.820 -0.216 0.000 2.381 88 A HA 0.621 4.940 4.320 -0.001 0.000 0.299 88 A C -1.737 175.507 177.584 -0.566 0.000 1.049 88 A CA -0.778 51.044 52.037 -0.358 0.000 0.715 88 A CB 1.187 19.751 19.000 -0.728 0.000 1.222 88 A HN 0.079 nan 8.150 nan 0.000 0.428 89 Y N 0.776 120.949 120.300 -0.212 0.000 2.524 89 Y HA 0.701 5.250 4.550 -0.001 0.000 0.344 89 Y C -0.269 175.541 175.900 -0.151 0.000 1.012 89 Y CA -1.008 56.991 58.100 -0.168 0.000 1.068 89 Y CB 2.193 40.605 38.460 -0.081 0.000 1.249 89 Y HN 0.673 nan 8.280 nan 0.000 0.468 90 L N 2.289 123.513 121.223 0.002 0.000 2.365 90 L HA 0.494 4.834 4.340 -0.001 0.000 0.273 90 L C -0.796 176.090 176.870 0.028 0.000 1.000 90 L CA -0.835 53.984 54.840 -0.035 0.000 0.819 90 L CB 1.780 43.696 42.059 -0.240 0.000 1.284 90 L HN 0.506 nan 8.230 nan 0.000 0.418 91 Q N 4.295 124.142 119.800 0.079 0.000 2.513 91 Q HA 0.368 4.707 4.340 -0.001 0.000 0.227 91 Q C -0.279 175.685 176.000 -0.061 0.000 1.257 91 Q CA 0.042 55.875 55.803 0.050 0.000 0.915 91 Q CB 0.566 29.378 28.738 0.124 0.000 1.507 91 Q HN 0.725 nan 8.270 nan 0.000 0.543 92 A N 3.482 126.247 122.820 -0.091 0.000 2.316 92 A HA 0.663 4.982 4.320 -0.001 0.000 0.284 92 A C 0.016 177.488 177.584 -0.187 0.000 1.115 92 A CA -0.321 51.627 52.037 -0.148 0.000 0.812 92 A CB 0.626 19.547 19.000 -0.131 0.000 1.064 92 A HN 0.685 nan 8.150 nan 0.000 0.489 93 M N 2.390 121.841 119.600 -0.248 0.000 2.142 93 M HA 0.375 4.854 4.480 -0.001 0.000 0.299 93 M C -0.379 175.739 176.300 -0.303 0.000 0.960 93 M CA -0.290 54.823 55.300 -0.312 0.000 0.920 93 M CB 2.182 34.535 32.600 -0.412 0.000 1.541 93 M HN 0.853 nan 8.290 nan 0.000 0.429 94 T N -0.729 113.643 114.554 -0.303 0.000 2.907 94 T HA 0.689 5.039 4.350 -0.001 0.000 0.292 94 T C -0.744 173.787 174.700 -0.282 0.000 1.043 94 T CA -0.675 61.296 62.100 -0.215 0.000 1.003 94 T CB 1.232 70.055 68.868 -0.075 0.000 1.084 94 T HN 0.278 nan 8.240 nan 0.000 0.483 95 F N 1.903 121.859 119.950 0.009 0.000 2.438 95 F HA 0.380 4.906 4.527 -0.001 0.000 0.360 95 F C 1.077 176.910 175.800 0.055 0.000 1.118 95 F CA -0.005 58.021 58.000 0.043 0.000 1.164 95 F CB 0.151 39.243 39.000 0.153 0.000 1.131 95 F HN 0.811 nan 8.300 nan 0.000 0.527 96 D N 2.377 122.886 120.400 0.181 0.000 3.090 96 D HA -0.182 4.457 4.640 -0.001 0.000 0.215 96 D C 1.304 177.664 176.300 0.100 0.000 1.140 96 D CA 1.631 55.716 54.000 0.142 0.000 0.937 96 D CB -1.148 39.761 40.800 0.181 0.000 1.108 96 D HN 1.009 nan 8.370 nan 0.000 0.420 97 G N -1.350 107.487 108.800 0.061 0.000 2.159 97 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.256 97 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.256 97 G C 0.201 175.125 174.900 0.039 0.000 0.977 97 G CA 1.000 46.120 45.100 0.032 0.000 0.652 97 G HN 1.395 nan 8.290 nan 0.000 0.531 98 S N -0.774 114.967 115.700 0.069 0.000 2.536 98 S HA 0.831 5.300 4.470 -0.001 0.000 0.298 98 S C -0.492 174.146 174.600 0.064 0.000 1.083 98 S CA -1.008 57.231 58.200 0.064 0.000 0.995 98 S CB 2.652 65.907 63.200 0.091 0.000 1.058 98 S HN 0.603 nan 8.310 nan 0.000 0.488 99 I N 3.186 123.774 120.570 0.029 0.000 2.382 99 I HA 0.406 4.576 4.170 -0.001 0.000 0.286 99 I C -2.200 173.910 176.117 -0.011 0.000 1.002 99 I CA -2.493 58.825 61.300 0.030 0.000 1.135 99 I CB 2.235 40.246 38.000 0.018 0.000 1.288 99 I HN 0.508 nan 8.210 nan 0.000 0.448 100 P HA 0.112 nan 4.420 nan 0.000 0.275 100 P C 0.192 177.567 177.300 0.126 0.000 1.266 100 P CA -0.158 62.959 63.100 0.028 0.000 0.793 100 P CB 0.560 32.234 31.700 -0.045 0.000 1.074 101 G N 0.465 109.388 108.800 0.204 0.000 2.664 101 G HA2 0.262 4.221 3.960 -0.001 0.000 0.242 101 G HA3 0.262 4.221 3.960 -0.001 0.000 0.242 101 G C -2.253 172.836 174.900 0.316 0.000 1.225 101 G CA -0.857 44.433 45.100 0.317 0.000 0.849 101 G HN 0.424 nan 8.290 nan 0.000 0.581 102 P HA 0.112 nan 4.420 nan 0.000 0.272 102 P C -0.314 177.135 177.300 0.248 0.000 1.223 102 P CA -0.579 62.695 63.100 0.290 0.000 0.784 102 P CB 1.131 32.977 31.700 0.243 0.000 0.923 103 L N 2.849 124.179 121.223 0.179 0.000 2.360 103 L HA 0.229 4.569 4.340 -0.001 0.000 0.276 103 L C 0.200 177.062 176.870 -0.013 0.000 1.121 103 L CA 0.322 55.124 54.840 -0.064 0.000 0.845 103 L CB -0.234 41.735 42.059 -0.150 0.000 1.143 103 L HN 0.292 nan 8.230 nan 0.000 0.452 104 M N 6.467 126.009 119.600 -0.098 0.000 2.300 104 M HA 0.455 4.935 4.480 -0.001 0.000 0.348 104 M C -0.843 175.410 176.300 -0.078 0.000 1.151 104 M CA -0.106 55.091 55.300 -0.171 0.000 1.046 104 M CB 1.367 33.556 32.600 -0.685 0.000 1.647 104 M HN 0.426 nan 8.290 nan 0.000 0.451 105 I N 4.023 124.645 120.570 0.088 0.000 2.418 105 I HA 0.597 4.766 4.170 -0.001 0.000 0.287 105 I C -0.334 175.807 176.117 0.040 0.000 1.008 105 I CA -0.887 60.343 61.300 -0.117 0.000 1.104 105 I CB 1.439 39.142 38.000 -0.495 0.000 1.264 105 I HN 0.529 nan 8.210 nan 0.000 0.438 106 V N 2.022 121.907 119.914 -0.049 0.000 3.105 106 V HA 0.636 4.755 4.120 -0.001 0.000 0.311 106 V C -1.144 174.801 176.094 -0.248 0.000 1.287 106 V CA -0.757 61.532 62.300 -0.018 0.000 1.066 106 V CB 2.111 33.977 31.823 0.072 0.000 1.105 106 V HN 0.671 nan 8.190 nan 0.000 0.462 107 H N -0.424 118.691 119.070 0.075 0.000 2.621 107 H HA 0.558 5.114 4.556 -0.001 0.000 0.360 107 H C -0.381 174.973 175.328 0.042 0.000 1.163 107 H CA -0.302 55.783 56.048 0.061 0.000 1.194 107 H CB 1.589 31.384 29.762 0.056 0.000 1.649 107 H HN 0.929 nan 8.280 nan 0.000 0.532 108 E N 1.084 121.389 120.200 0.176 0.000 2.480 108 E HA 0.116 4.465 4.350 -0.001 0.000 0.258 108 E C 0.595 177.236 176.600 0.069 0.000 0.984 108 E CA 1.022 57.495 56.400 0.121 0.000 0.930 108 E CB 0.045 29.849 29.700 0.175 0.000 0.936 108 E HN 0.949 nan 8.360 nan 0.000 0.466 109 G N 4.105 112.896 108.800 -0.015 0.000 2.241 109 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.244 109 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.244 109 G C 0.053 174.842 174.900 -0.185 0.000 0.998 109 G CA 0.159 45.204 45.100 -0.091 0.000 0.621 109 G HN 0.643 nan 8.290 nan 0.000 0.519 110 D N -0.091 120.244 120.400 -0.107 0.000 2.363 110 D HA 0.512 5.152 4.640 -0.001 0.000 0.240 110 D C 0.427 176.532 176.300 -0.326 0.000 1.236 110 D CA 0.273 54.218 54.000 -0.092 0.000 0.927 110 D CB 0.235 41.049 40.800 0.024 0.000 1.150 110 D HN 0.270 nan 8.370 nan 0.000 0.458 111 Y N -0.900 119.331 120.300 -0.115 0.000 2.453 111 Y HA 0.488 5.038 4.550 -0.001 0.000 0.326 111 Y C 0.248 175.960 175.900 -0.313 0.000 1.186 111 Y CA -0.838 57.127 58.100 -0.226 0.000 1.200 111 Y CB 1.305 39.668 38.460 -0.162 0.000 1.247 111 Y HN -0.084 nan 8.280 nan 0.000 0.482 112 V N 1.733 121.386 119.914 -0.433 0.000 2.531 112 V HA 0.328 4.447 4.120 -0.001 0.000 0.301 112 V C -0.858 175.023 176.094 -0.355 0.000 1.034 112 V CA -1.010 60.999 62.300 -0.485 0.000 0.865 112 V CB 1.641 32.780 31.823 -1.140 0.000 0.995 112 V HN 0.763 nan 8.190 nan 0.000 0.424 113 E N 4.029 124.165 120.200 -0.108 0.000 2.186 113 E HA 0.507 4.857 4.350 -0.001 0.000 0.255 113 E C -1.573 175.058 176.600 0.053 0.000 0.881 113 E CA -0.725 55.648 56.400 -0.046 0.000 0.752 113 E CB 1.660 31.329 29.700 -0.050 0.000 1.176 113 E HN 0.567 nan 8.360 nan 0.000 0.421 114 L N 4.188 125.462 121.223 0.085 0.000 2.272 114 L HA 0.417 4.757 4.340 -0.001 0.000 0.289 114 L C -0.699 176.244 176.870 0.122 0.000 1.032 114 L CA -0.008 54.925 54.840 0.155 0.000 0.810 114 L CB 1.687 43.878 42.059 0.220 0.000 1.205 114 L HN 0.376 nan 8.230 nan 0.000 0.422 115 T N 6.553 121.173 114.554 0.111 0.000 2.727 115 T HA 0.424 4.774 4.350 -0.001 0.000 0.298 115 T C -0.510 174.252 174.700 0.104 0.000 0.942 115 T CA -0.048 62.106 62.100 0.091 0.000 0.997 115 T CB 0.353 69.262 68.868 0.068 0.000 0.917 115 T HN 0.426 nan 8.240 nan 0.000 0.487 116 L N 5.620 126.907 121.223 0.107 0.000 2.313 116 L HA 0.658 4.997 4.340 -0.001 0.000 0.283 116 L C -1.049 175.884 176.870 0.104 0.000 1.013 116 L CA -0.542 54.370 54.840 0.120 0.000 0.816 116 L CB 0.846 42.992 42.059 0.144 0.000 1.236 116 L HN 0.584 nan 8.230 nan 0.000 0.419 117 I N 4.570 125.198 120.570 0.098 0.000 2.406 117 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 117 I C -0.455 175.706 176.117 0.073 0.000 0.999 117 I CA -0.501 60.846 61.300 0.078 0.000 1.124 117 I CB 1.701 39.740 38.000 0.065 0.000 1.289 117 I HN 0.538 nan 8.210 nan 0.000 0.441 118 N N 8.594 127.339 118.700 0.075 0.000 2.699 118 N HA 0.363 5.102 4.740 -0.001 0.000 0.232 118 N C -2.622 172.927 175.510 0.064 0.000 1.027 118 N CA -2.254 50.844 53.050 0.080 0.000 0.920 118 N CB 1.000 39.566 38.487 0.132 0.000 1.148 118 N HN 0.175 nan 8.380 nan 0.000 0.509 119 P HA 0.080 nan 4.420 nan 0.000 0.268 119 P C -1.949 175.375 177.300 0.041 0.000 1.208 119 P CA -0.826 62.297 63.100 0.038 0.000 0.777 119 P CB 0.467 32.184 31.700 0.028 0.000 0.875 120 P HA -0.155 nan 4.420 nan 0.000 0.222 120 P C 1.129 178.448 177.300 0.032 0.000 1.147 120 P CA 1.429 64.549 63.100 0.033 0.000 0.790 120 P CB -0.073 31.643 31.700 0.027 0.000 0.780 121 E N -0.786 119.432 120.200 0.029 0.000 2.482 121 E HA -0.039 4.310 4.350 -0.001 0.000 0.196 121 E C 0.290 176.909 176.600 0.032 0.000 1.047 121 E CA 0.239 56.654 56.400 0.026 0.000 0.869 121 E CB -0.658 29.055 29.700 0.020 0.000 0.836 121 E HN 0.203 nan 8.360 nan 0.000 0.520 122 N N 1.545 120.271 118.700 0.043 0.000 2.381 122 N HA 0.033 4.772 4.740 -0.001 0.000 0.254 122 N C 0.955 176.504 175.510 0.065 0.000 1.264 122 N CA 0.933 54.022 53.050 0.064 0.000 0.942 122 N CB 1.224 39.775 38.487 0.106 0.000 1.190 122 N HN 0.231 nan 8.380 nan 0.000 0.495 123 T N -3.870 110.726 114.554 0.070 0.000 2.985 123 T HA 0.248 4.597 4.350 -0.001 0.000 0.254 123 T C 0.825 175.543 174.700 0.030 0.000 1.021 123 T CA 0.079 62.208 62.100 0.048 0.000 0.957 123 T CB 0.120 69.017 68.868 0.050 0.000 1.047 123 T HN 0.560 nan 8.240 nan 0.000 0.511 124 M N -0.447 119.158 119.600 0.009 0.000 2.667 124 M HA 0.729 5.208 4.480 -0.001 0.000 0.286 124 M C -3.386 172.776 176.300 -0.231 0.000 1.270 124 M CA -2.456 52.786 55.300 -0.096 0.000 0.826 124 M CB 1.367 33.905 32.600 -0.103 0.000 1.743 124 M HN -0.379 nan 8.290 nan 0.000 0.460 125 P HA 0.327 nan 4.420 nan 0.000 0.274 125 P C -1.363 175.681 177.300 -0.428 0.000 1.231 125 P CA 0.264 63.254 63.100 -0.184 0.000 0.790 125 P CB 0.414 32.054 31.700 -0.100 0.000 0.951 126 H N 0.946 120.035 119.070 0.032 0.000 2.985 126 H HA 0.443 4.998 4.556 -0.001 0.000 0.360 126 H C -0.065 175.276 175.328 0.021 0.000 1.221 126 H CA -0.410 55.646 56.048 0.014 0.000 1.121 126 H CB 2.330 32.100 29.762 0.013 0.000 1.854 126 H HN 0.513 nan 8.280 nan 0.000 0.551 127 N N 0.576 119.377 118.700 0.169 0.000 3.506 127 N HA 0.437 5.177 4.740 -0.001 0.000 0.331 127 N C -1.356 174.275 175.510 0.203 0.000 1.631 127 N CA -0.716 52.421 53.050 0.144 0.000 0.786 127 N CB 1.903 40.432 38.487 0.070 0.000 2.023 127 N HN 0.629 nan 8.380 nan 0.000 0.621 128 I N -0.638 119.994 120.570 0.105 0.000 2.692 128 I HA 0.332 4.501 4.170 -0.001 0.000 0.293 128 I C -1.937 174.095 176.117 -0.141 0.000 1.200 128 I CA -0.501 60.785 61.300 -0.022 0.000 1.036 128 I CB 1.930 39.802 38.000 -0.214 0.000 1.258 128 I HN 0.599 nan 8.210 nan 0.000 0.421 129 D N 7.143 127.371 120.400 -0.287 0.000 2.425 129 D HA 0.343 4.983 4.640 -0.001 0.000 0.240 129 D C -1.574 174.519 176.300 -0.345 0.000 1.080 129 D CA -0.041 53.800 54.000 -0.264 0.000 0.836 129 D CB 0.922 41.502 40.800 -0.367 0.000 1.125 129 D HN 0.211 nan 8.370 nan 0.000 0.525 130 F N 2.743 122.554 119.950 -0.233 0.000 2.405 130 F HA 0.271 4.797 4.527 -0.001 0.000 0.355 130 F C 1.830 177.528 175.800 -0.169 0.000 1.121 130 F CA -0.528 57.314 58.000 -0.262 0.000 1.112 130 F CB 1.269 39.902 39.000 -0.612 0.000 1.126 130 F HN 0.514 nan 8.300 nan 0.000 0.481 131 H N 1.941 121.013 119.070 0.004 0.000 2.521 131 H HA -0.072 4.483 4.556 -0.001 0.000 0.286 131 H C 1.905 177.082 175.328 -0.251 0.000 1.034 131 H CA 0.517 56.577 56.048 0.020 0.000 1.278 131 H CB 0.428 30.334 29.762 0.241 0.000 1.386 131 H HN 0.772 nan 8.280 nan 0.000 0.567 132 A N 1.165 123.723 122.820 -0.437 0.000 2.119 132 A HA 0.187 4.506 4.320 -0.001 0.000 0.217 132 A C 1.435 178.594 177.584 -0.707 0.000 1.153 132 A CA 0.674 51.999 52.037 -1.188 0.000 0.692 132 A CB -0.103 18.464 19.000 -0.721 0.000 0.799 132 A HN 0.331 nan 8.150 nan 0.000 0.458 133 A N -0.967 121.463 122.820 -0.649 0.000 2.282 133 A HA 0.622 4.941 4.320 -0.001 0.000 0.319 133 A C -0.034 177.382 177.584 -0.281 0.000 1.121 133 A CA -0.234 51.420 52.037 -0.638 0.000 0.836 133 A CB 0.515 18.832 19.000 -1.139 0.000 1.146 133 A HN 0.148 nan 8.150 nan 0.000 0.494 134 T N 0.739 115.201 114.554 -0.153 0.000 2.770 134 T HA 0.672 5.021 4.350 -0.001 0.000 0.283 134 T C 0.148 174.824 174.700 -0.040 0.000 0.988 134 T CA 0.621 62.678 62.100 -0.071 0.000 0.957 134 T CB 0.877 69.728 68.868 -0.028 0.000 0.930 134 T HN 2.171 nan 8.240 nan 0.000 0.443 135 G N 1.928 110.708 108.800 -0.033 0.000 2.587 135 G HA2 0.401 4.360 3.960 -0.001 0.000 0.686 135 G HA3 0.401 4.360 3.960 -0.001 0.000 0.686 135 G C 0.165 175.059 174.900 -0.010 0.000 1.236 135 G CA -0.335 44.758 45.100 -0.011 0.000 0.820 135 G HN 1.787 nan 8.290 nan 0.000 0.645 136 A N -0.400 122.422 122.820 0.003 0.000 2.640 136 A HA 0.109 4.429 4.320 -0.001 0.000 0.300 136 A C 1.386 178.973 177.584 0.004 0.000 1.499 136 A CA 1.594 53.636 52.037 0.009 0.000 0.759 136 A CB -1.926 17.085 19.000 0.019 0.000 1.048 136 A HN 2.568 nan 8.150 nan 0.000 0.450 137 L N -3.574 117.648 121.223 -0.001 0.000 3.739 137 L HA -0.255 4.085 4.340 -0.001 0.000 0.442 137 L C 1.636 178.497 176.870 -0.015 0.000 1.241 137 L CA 0.826 55.665 54.840 -0.002 0.000 0.819 137 L CB -2.075 39.990 42.059 0.009 0.000 1.679 137 L HN 2.322 nan 8.230 nan 0.000 0.889 138 G N -1.527 107.253 108.800 -0.033 0.000 2.175 138 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.265 138 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.265 138 G C 1.181 176.059 174.900 -0.036 0.000 0.979 138 G CA 0.816 45.880 45.100 -0.059 0.000 0.663 138 G HN 1.919 nan 8.290 nan 0.000 0.533 139 G N -1.953 106.846 108.800 -0.002 0.000 2.255 139 G HA2 0.140 4.099 3.960 -0.001 0.000 0.196 139 G HA3 0.140 4.099 3.960 -0.001 0.000 0.196 139 G C 1.932 176.862 174.900 0.050 0.000 0.998 139 G CA 1.036 46.169 45.100 0.055 0.000 0.656 139 G HN 1.803 nan 8.290 nan 0.000 0.490 140 G N 0.955 109.764 108.800 0.014 0.000 2.442 140 G HA2 0.160 4.120 3.960 -0.001 0.000 0.219 140 G HA3 0.160 4.120 3.960 -0.001 0.000 0.219 140 G C 1.724 176.639 174.900 0.025 0.000 1.141 140 G CA 1.813 46.921 45.100 0.013 0.000 0.763 140 G HN 1.516 nan 8.290 nan 0.000 0.554 141 G N -0.104 108.710 108.800 0.023 0.000 2.679 141 G HA2 0.149 4.109 3.960 -0.001 0.000 0.212 141 G HA3 0.149 4.109 3.960 -0.001 0.000 0.212 141 G C 1.254 176.173 174.900 0.031 0.000 1.137 141 G CA 0.233 45.347 45.100 0.024 0.000 0.787 141 G HN 0.452 nan 8.290 nan 0.000 0.534 142 L N 0.390 121.638 121.223 0.042 0.000 3.016 142 L HA 0.219 4.559 4.340 -0.001 0.000 0.267 142 L C 1.498 178.405 176.870 0.062 0.000 1.182 142 L CA 0.622 55.492 54.840 0.050 0.000 0.997 142 L CB 0.795 42.888 42.059 0.057 0.000 1.354 142 L HN 0.229 nan 8.230 nan 0.000 0.569 143 T N -3.483 111.110 114.554 0.065 0.000 3.209 143 T HA 0.215 4.564 4.350 -0.001 0.000 0.295 143 T C 0.008 174.754 174.700 0.075 0.000 0.977 143 T CA -0.262 61.887 62.100 0.081 0.000 0.922 143 T CB 0.212 69.143 68.868 0.106 0.000 1.152 143 T HN -0.047 nan 8.240 nan 0.000 0.527 144 L N 3.928 125.183 121.223 0.054 0.000 2.433 144 L HA 0.530 4.870 4.340 -0.001 0.000 0.275 144 L C -0.266 176.632 176.870 0.047 0.000 1.128 144 L CA -0.572 54.293 54.840 0.043 0.000 0.875 144 L CB -0.164 41.906 42.059 0.018 0.000 1.171 144 L HN 0.438 nan 8.230 nan 0.000 0.463 145 I N 1.889 122.497 120.570 0.062 0.000 2.545 145 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 145 I C -0.393 175.759 176.117 0.058 0.000 1.040 145 I CA -0.978 60.360 61.300 0.063 0.000 1.068 145 I CB 1.647 39.697 38.000 0.082 0.000 1.251 145 I HN 0.380 nan 8.210 nan 0.000 0.424 146 N N 4.936 123.661 118.700 0.042 0.000 2.467 146 N HA 0.353 5.092 4.740 -0.001 0.000 0.262 146 N C -2.504 173.039 175.510 0.055 0.000 1.234 146 N CA -1.263 51.808 53.050 0.035 0.000 0.952 146 N CB 0.353 38.854 38.487 0.023 0.000 1.158 146 N HN 0.410 nan 8.380 nan 0.000 0.463 147 P HA 0.049 nan 4.420 nan 0.000 0.264 147 P C 0.626 177.954 177.300 0.046 0.000 1.183 147 P CA 0.724 63.861 63.100 0.062 0.000 0.763 147 P CB 0.290 32.022 31.700 0.054 0.000 0.807 148 G N 1.016 109.843 108.800 0.046 0.000 2.132 148 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.234 148 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.234 148 G C -0.188 174.735 174.900 0.038 0.000 0.989 148 G CA -0.284 44.839 45.100 0.037 0.000 0.676 148 G HN 0.556 nan 8.290 nan 0.000 0.522 149 E N -0.431 119.797 120.200 0.046 0.000 2.369 149 E HA 0.641 4.990 4.350 -0.001 0.000 0.270 149 E C -0.093 176.540 176.600 0.055 0.000 0.909 149 E CA -0.966 55.461 56.400 0.046 0.000 0.775 149 E CB 1.797 31.525 29.700 0.046 0.000 1.270 149 E HN 0.446 nan 8.360 nan 0.000 0.445 150 K N -0.528 119.903 120.400 0.052 0.000 2.433 150 K HA 0.819 5.139 4.320 -0.001 0.000 0.252 150 K C -1.414 175.221 176.600 0.058 0.000 1.015 150 K CA -0.880 55.443 56.287 0.059 0.000 0.860 150 K CB 2.406 34.938 32.500 0.053 0.000 1.359 150 K HN 0.277 nan 8.250 nan 0.000 0.452 151 V N 0.464 120.419 119.914 0.067 0.000 3.087 151 V HA 0.525 4.644 4.120 -0.001 0.000 0.306 151 V C -1.920 174.216 176.094 0.071 0.000 1.187 151 V CA -0.679 61.661 62.300 0.066 0.000 0.999 151 V CB 2.431 34.298 31.823 0.074 0.000 1.049 151 V HN 0.637 nan 8.190 nan 0.000 0.431 152 V N 6.002 125.954 119.914 0.062 0.000 2.444 152 V HA 0.560 4.679 4.120 -0.001 0.000 0.294 152 V C -0.574 175.562 176.094 0.071 0.000 1.022 152 V CA -0.541 61.797 62.300 0.063 0.000 0.850 152 V CB 1.365 33.212 31.823 0.040 0.000 0.992 152 V HN 0.747 nan 8.190 nan 0.000 0.426 153 L N 5.642 126.923 121.223 0.098 0.000 2.322 153 L HA 0.685 5.024 4.340 -0.001 0.000 0.281 153 L C -0.187 176.739 176.870 0.093 0.000 1.014 153 L CA -0.141 54.770 54.840 0.118 0.000 0.815 153 L CB 1.390 43.561 42.059 0.188 0.000 1.247 153 L HN 0.725 nan 8.230 nan 0.000 0.421 154 R N 4.757 125.305 120.500 0.081 0.000 2.562 154 R HA 0.671 5.010 4.340 -0.001 0.000 0.298 154 R C -1.758 174.624 176.300 0.137 0.000 0.961 154 R CA -0.535 55.587 56.100 0.037 0.000 0.881 154 R CB 1.234 31.537 30.300 0.005 0.000 1.159 154 R HN 0.660 nan 8.270 nan 0.000 0.450 155 F N 0.396 120.329 119.950 -0.029 0.000 2.626 155 F HA 0.501 5.027 4.527 -0.001 0.000 0.311 155 F C -1.345 174.435 175.800 -0.033 0.000 1.088 155 F CA -1.274 56.701 58.000 -0.042 0.000 0.949 155 F CB 1.342 40.251 39.000 -0.151 0.000 1.322 155 F HN 0.327 nan 8.300 nan 0.000 0.461 156 K N 2.045 122.493 120.400 0.081 0.000 2.248 156 K HA 0.676 4.996 4.320 -0.001 0.000 0.281 156 K C -0.299 176.264 176.600 -0.062 0.000 1.054 156 K CA -0.598 55.535 56.287 -0.258 0.000 0.903 156 K CB 1.286 33.599 32.500 -0.312 0.000 1.077 156 K HN 0.926 nan 8.250 nan 0.000 0.474 157 A N 3.958 126.661 122.820 -0.195 0.000 3.026 157 A HA 0.040 4.359 4.320 -0.001 0.000 0.272 157 A C 1.044 178.600 177.584 -0.047 0.000 1.782 157 A CA -0.151 51.860 52.037 -0.042 0.000 1.451 157 A CB -0.855 18.097 19.000 -0.081 0.000 1.081 157 A HN 0.911 nan 8.150 nan 0.000 0.611 158 T N -1.452 113.084 114.554 -0.030 0.000 3.085 158 T HA 0.097 4.446 4.350 -0.001 0.000 0.263 158 T C 0.726 175.461 174.700 0.059 0.000 1.127 158 T CA 0.512 62.606 62.100 -0.010 0.000 1.103 158 T CB -0.098 68.764 68.868 -0.010 0.000 0.921 158 T HN 0.588 nan 8.240 nan 0.000 0.510 159 R N 0.524 121.075 120.500 0.085 0.000 2.575 159 R HA 0.713 5.053 4.340 -0.001 0.000 0.293 159 R C -1.010 175.476 176.300 0.309 0.000 0.983 159 R CA -0.769 55.455 56.100 0.206 0.000 0.887 159 R CB 1.969 32.413 30.300 0.240 0.000 1.184 159 R HN 0.220 nan 8.270 nan 0.000 0.445 160 A N 1.640 124.615 122.820 0.257 0.000 2.363 160 A HA 0.788 5.107 4.320 -0.001 0.000 0.270 160 A C 0.251 177.841 177.584 0.009 0.000 1.121 160 A CA 0.289 52.422 52.037 0.160 0.000 0.800 160 A CB 0.753 19.695 19.000 -0.097 0.000 1.052 160 A HN 0.882 nan 8.150 nan 0.000 0.493 161 G N -0.717 108.022 108.800 -0.101 0.000 2.350 161 G HA2 0.600 4.559 3.960 -0.001 0.000 0.304 161 G HA3 0.600 4.559 3.960 -0.001 0.000 0.304 161 G C -0.614 173.885 174.900 -0.667 0.000 1.421 161 G CA -0.129 44.384 45.100 -0.978 0.000 0.934 161 G HN 1.833 nan 8.290 nan 0.000 0.632 162 A N -0.292 122.008 122.820 -0.867 0.000 2.328 162 A HA 0.866 5.186 4.320 -0.001 0.000 0.284 162 A C -0.917 176.363 177.584 -0.506 0.000 1.160 162 A CA -0.094 51.706 52.037 -0.394 0.000 0.818 162 A CB 0.135 18.965 19.000 -0.283 0.000 1.087 162 A HN 0.996 nan 8.150 nan 0.000 0.504 163 F N 1.145 121.037 119.950 -0.096 0.000 2.576 163 F HA 0.440 4.966 4.527 -0.001 0.000 0.313 163 F C 0.207 175.950 175.800 -0.095 0.000 1.078 163 F CA -0.757 57.224 58.000 -0.031 0.000 0.921 163 F CB 2.099 41.128 39.000 0.049 0.000 1.232 163 F HN 0.333 nan 8.300 nan 0.000 0.459 164 V N 2.738 122.672 119.914 0.034 0.000 2.715 164 V HA 0.096 4.215 4.120 -0.001 0.000 0.299 164 V C -0.744 175.164 176.094 -0.311 0.000 1.054 164 V CA -0.243 61.915 62.300 -0.236 0.000 1.077 164 V CB 0.558 32.185 31.823 -0.327 0.000 0.972 164 V HN 0.615 nan 8.190 nan 0.000 0.484 165 Y N 2.995 123.112 120.300 -0.305 0.000 2.485 165 Y HA 0.870 5.419 4.550 -0.001 0.000 0.345 165 Y C -0.468 175.252 175.900 -0.299 0.000 0.998 165 Y CA -1.503 56.291 58.100 -0.510 0.000 1.059 165 Y CB 1.263 39.180 38.460 -0.905 0.000 1.234 165 Y HN 0.864 nan 8.280 nan 0.000 0.461 166 H N 0.175 119.212 119.070 -0.055 0.000 3.014 166 H HA 0.513 5.068 4.556 -0.001 0.000 0.337 166 H C -1.488 174.009 175.328 0.281 0.000 1.320 166 H CA -1.527 54.625 56.048 0.174 0.000 1.128 166 H CB 0.817 30.627 29.762 0.080 0.000 1.862 166 H HN 1.118 nan 8.280 nan 0.000 0.536 167 C N 1.911 121.534 119.300 0.539 0.000 2.605 167 C HA 0.789 5.248 4.460 -0.001 0.000 0.404 167 C C 0.617 175.793 174.990 0.310 0.000 1.284 167 C CA 0.667 59.896 59.018 0.352 0.000 2.199 167 C CB -1.008 26.883 27.740 0.251 0.000 2.647 167 C HN 0.996 nan 8.230 nan 0.000 0.604 168 A N 6.413 129.313 122.820 0.133 0.000 3.277 168 A HA 0.481 4.800 4.320 -0.001 0.000 0.281 168 A C -2.112 175.473 177.584 0.001 0.000 1.179 168 A CA -0.495 51.614 52.037 0.121 0.000 0.879 168 A CB 0.252 19.356 19.000 0.172 0.000 1.374 168 A HN 0.660 nan 8.150 nan 0.000 0.590 169 P HA 0.228 nan 4.420 nan 0.000 0.233 169 P C 0.773 178.033 177.300 -0.068 0.000 1.167 169 P CA 1.624 64.640 63.100 -0.140 0.000 0.770 169 P CB 0.378 31.883 31.700 -0.324 0.000 0.837 170 G N -2.175 106.607 108.800 -0.030 0.000 2.653 170 G HA2 0.389 4.348 3.960 -0.001 0.000 0.656 170 G HA3 0.389 4.348 3.960 -0.001 0.000 0.656 170 G C 0.098 175.008 174.900 0.017 0.000 1.419 170 G CA -0.308 44.792 45.100 0.001 0.000 0.862 170 G HN 0.383 nan 8.290 nan 0.000 0.639 171 G N 2.457 111.275 108.800 0.031 0.000 2.594 171 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.297 171 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.297 171 G C -0.474 174.468 174.900 0.070 0.000 1.273 171 G CA 1.058 46.182 45.100 0.040 0.000 0.974 171 G HN 1.193 nan 8.290 nan 0.000 0.552 172 P HA -0.038 nan 4.420 nan 0.000 0.221 172 P C 2.215 179.644 177.300 0.216 0.000 1.145 172 P CA 1.885 65.066 63.100 0.135 0.000 0.795 172 P CB -0.028 31.746 31.700 0.124 0.000 0.775 173 M N -1.712 117.987 119.600 0.165 0.000 2.279 173 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 173 M C 1.986 178.446 176.300 0.266 0.000 1.062 173 M CA 1.303 56.769 55.300 0.276 0.000 1.099 173 M CB -1.264 31.363 32.600 0.045 0.000 1.394 173 M HN 0.042 nan 8.290 nan 0.000 0.426 174 I N 0.805 121.476 120.570 0.168 0.000 2.090 174 I HA -0.240 3.929 4.170 -0.001 0.000 0.236 174 I C -0.362 175.883 176.117 0.213 0.000 1.064 174 I CA 1.704 63.102 61.300 0.163 0.000 1.324 174 I CB -2.004 36.077 38.000 0.136 0.000 1.044 174 I HN 0.147 nan 8.210 nan 0.000 0.399 175 P HA -0.217 nan 4.420 nan 0.000 0.218 175 P C 1.369 178.841 177.300 0.286 0.000 1.149 175 P CA 1.578 64.783 63.100 0.175 0.000 0.817 175 P CB -0.255 31.517 31.700 0.119 0.000 0.785 176 W N 1.326 122.738 121.300 0.187 0.000 2.355 176 W HA -0.145 4.514 4.660 -0.001 0.000 0.309 176 W C 2.518 179.171 176.519 0.223 0.000 1.206 176 W CA 1.560 59.043 57.345 0.231 0.000 1.284 176 W CB -1.385 28.279 29.460 0.341 0.000 1.145 176 W HN 0.070 nan 8.180 nan 0.000 0.502 177 H N -1.099 117.976 119.070 0.008 0.000 2.352 177 H HA -0.166 4.390 4.556 -0.001 0.000 0.299 177 H C 2.180 177.475 175.328 -0.054 0.000 1.097 177 H CA 2.008 57.963 56.048 -0.154 0.000 1.311 177 H CB -0.470 29.279 29.762 -0.021 0.000 1.377 177 H HN 0.032 nan 8.280 nan 0.000 0.504 178 V N 1.154 121.171 119.914 0.171 0.000 2.270 178 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 178 V C 2.748 178.905 176.094 0.105 0.000 1.043 178 V CA 1.688 64.057 62.300 0.116 0.000 1.014 178 V CB -0.446 31.400 31.823 0.038 0.000 0.645 178 V HN 0.400 nan 8.190 nan 0.000 0.447 179 V N -2.506 117.495 119.914 0.146 0.000 3.444 179 V HA 0.016 4.136 4.120 -0.001 0.000 0.271 179 V C 1.709 177.979 176.094 0.293 0.000 1.188 179 V CA 1.686 64.128 62.300 0.237 0.000 1.168 179 V CB -0.286 31.756 31.823 0.365 0.000 0.810 179 V HN 0.435 nan 8.190 nan 0.000 0.500 180 S N 0.612 116.352 115.700 0.067 0.000 2.575 180 S HA 0.494 4.963 4.470 -0.001 0.000 0.215 180 S C 1.520 176.091 174.600 -0.048 0.000 0.966 180 S CA 0.692 58.849 58.200 -0.071 0.000 0.911 180 S CB 0.430 63.384 63.200 -0.410 0.000 0.780 180 S HN 1.299 nan 8.310 nan 0.000 0.514 181 G N 1.281 110.128 108.800 0.079 0.000 2.175 181 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.182 181 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.182 181 G C 0.132 175.063 174.900 0.052 0.000 1.003 181 G CA -0.279 44.879 45.100 0.097 0.000 0.666 181 G HN 0.431 nan 8.290 nan 0.000 0.506 182 M N 1.385 120.999 119.600 0.023 0.000 3.396 182 M HA 0.603 5.082 4.480 -0.001 0.000 0.255 182 M C 0.259 176.760 176.300 0.334 0.000 1.398 182 M CA 0.795 56.102 55.300 0.012 0.000 1.554 182 M CB -0.084 32.419 32.600 -0.161 0.000 1.070 182 M HN 0.801 nan 8.290 nan 0.000 0.587 183 A N 1.071 124.102 122.820 0.352 0.000 2.594 183 A HA 0.876 5.196 4.320 -0.001 0.000 0.296 183 A C -0.663 176.888 177.584 -0.054 0.000 1.061 183 A CA -0.416 51.736 52.037 0.193 0.000 0.689 183 A CB 1.122 20.176 19.000 0.090 0.000 1.280 183 A HN 0.650 nan 8.150 nan 0.000 0.406 184 G N -1.116 107.277 108.800 -0.678 0.000 2.976 184 G HA2 0.648 4.608 3.960 -0.001 0.000 0.276 184 G HA3 0.648 4.608 3.960 -0.001 0.000 0.276 184 G C -1.100 173.197 174.900 -1.004 0.000 1.207 184 G CA 0.160 44.743 45.100 -0.861 0.000 0.803 184 G HN 2.019 nan 8.290 nan 0.000 0.572 185 C N -0.406 118.336 119.300 -0.931 0.000 2.985 185 C HA 0.789 5.249 4.460 -0.001 0.000 0.332 185 C C -1.144 173.719 174.990 -0.210 0.000 1.164 185 C CA -0.712 57.967 59.018 -0.566 0.000 1.347 185 C CB 0.442 27.694 27.740 -0.813 0.000 1.764 185 C HN 0.821 nan 8.230 nan 0.000 0.489 186 I N 6.100 126.694 120.570 0.041 0.000 2.406 186 I HA 0.540 4.709 4.170 -0.001 0.000 0.290 186 I C -0.492 175.673 176.117 0.079 0.000 0.999 186 I CA -0.612 60.747 61.300 0.098 0.000 1.124 186 I CB 1.390 39.547 38.000 0.263 0.000 1.289 186 I HN 0.892 nan 8.210 nan 0.000 0.441 187 M N 8.438 128.026 119.600 -0.020 0.000 2.088 187 M HA 0.425 4.904 4.480 -0.001 0.000 0.346 187 M C -1.633 174.700 176.300 0.055 0.000 1.111 187 M CA -0.623 54.690 55.300 0.021 0.000 1.017 187 M CB 1.054 33.610 32.600 -0.072 0.000 1.568 187 M HN 0.397 nan 8.290 nan 0.000 0.445 188 V N 7.243 127.263 119.914 0.177 0.000 2.304 188 V HA 0.315 4.434 4.120 -0.001 0.000 0.269 188 V C 0.011 176.196 176.094 0.153 0.000 1.036 188 V CA -0.560 61.823 62.300 0.138 0.000 0.840 188 V CB 0.500 32.457 31.823 0.225 0.000 1.036 188 V HN 0.819 nan 8.190 nan 0.000 0.466 189 L N 6.931 128.135 121.223 -0.033 0.000 2.395 189 L HA 0.414 4.753 4.340 -0.001 0.000 0.269 189 L C -2.163 174.746 176.870 0.065 0.000 1.133 189 L CA -1.771 53.031 54.840 -0.064 0.000 0.812 189 L CB 1.099 43.036 42.059 -0.204 0.000 1.125 189 L HN 0.358 nan 8.230 nan 0.000 0.452 190 P HA 0.058 nan 4.420 nan 0.000 0.266 190 P C 0.083 177.499 177.300 0.194 0.000 1.195 190 P CA -0.107 63.057 63.100 0.108 0.000 0.768 190 P CB 0.474 32.205 31.700 0.052 0.000 0.838 191 R N 1.708 122.317 120.500 0.183 0.000 2.139 191 R HA -0.149 4.190 4.340 -0.001 0.000 0.243 191 R C 0.291 176.606 176.300 0.024 0.000 1.145 191 R CA 1.459 57.616 56.100 0.096 0.000 0.976 191 R CB -0.440 29.886 30.300 0.043 0.000 0.866 191 R HN 0.547 nan 8.270 nan 0.000 0.449 192 D N -0.464 119.968 120.400 0.052 0.000 2.358 192 D HA 0.192 4.832 4.640 -0.001 0.000 0.224 192 D C 0.812 177.120 176.300 0.014 0.000 1.123 192 D CA 0.587 54.598 54.000 0.018 0.000 0.833 192 D CB 0.527 41.343 40.800 0.027 0.000 0.946 192 D HN 0.345 nan 8.370 nan 0.000 0.505 193 G N 0.386 109.202 108.800 0.027 0.000 2.725 193 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 193 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 193 G C -0.408 174.446 174.900 -0.076 0.000 1.357 193 G CA -0.816 44.270 45.100 -0.024 0.000 0.866 193 G HN 0.217 nan 8.290 nan 0.000 0.548 194 L N 0.401 121.547 121.223 -0.128 0.000 2.418 194 L HA 0.565 4.904 4.340 -0.001 0.000 0.265 194 L C 0.561 177.448 176.870 0.029 0.000 1.143 194 L CA -0.528 54.221 54.840 -0.152 0.000 0.809 194 L CB 0.932 42.855 42.059 -0.228 0.000 1.124 194 L HN 0.441 nan 8.230 nan 0.000 0.456 195 K N 1.147 121.628 120.400 0.135 0.000 2.375 195 K HA 0.344 4.663 4.320 -0.001 0.000 0.249 195 K C -0.984 175.802 176.600 0.310 0.000 0.942 195 K CA -0.811 55.587 56.287 0.184 0.000 0.806 195 K CB 2.224 34.821 32.500 0.160 0.000 1.227 195 K HN 0.584 nan 8.250 nan 0.000 0.430 196 D N 0.013 120.531 120.400 0.196 0.000 2.440 196 D HA -0.021 4.618 4.640 -0.001 0.000 0.269 196 D C 1.239 177.622 176.300 0.137 0.000 1.249 196 D CA 0.125 54.241 54.000 0.193 0.000 1.055 196 D CB 0.036 40.925 40.800 0.149 0.000 1.104 196 D HN 0.601 nan 8.370 nan 0.000 0.561 197 H N -1.407 117.656 119.070 -0.012 0.000 2.543 197 H HA -0.004 4.552 4.556 -0.001 0.000 0.286 197 H C 0.257 175.593 175.328 0.014 0.000 1.037 197 H CA 1.067 57.106 56.048 -0.016 0.000 1.250 197 H CB -0.288 29.434 29.762 -0.066 0.000 1.373 197 H HN 0.593 nan 8.280 nan 0.000 0.580 198 E N -0.108 119.845 120.200 -0.412 0.000 2.538 198 E HA 0.219 4.568 4.350 -0.001 0.000 0.207 198 E C 0.746 177.278 176.600 -0.113 0.000 1.002 198 E CA 0.110 56.342 56.400 -0.279 0.000 0.952 198 E CB 0.689 30.150 29.700 -0.398 0.000 1.031 198 E HN 0.661 nan 8.360 nan 0.000 0.476 199 G N 2.413 111.187 108.800 -0.043 0.000 2.148 199 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 199 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 199 G C 0.076 174.982 174.900 0.010 0.000 0.981 199 G CA 0.224 45.336 45.100 0.020 0.000 0.670 199 G HN 0.136 nan 8.290 nan 0.000 0.528 200 K N 0.787 121.174 120.400 -0.021 0.000 2.144 200 K HA 0.446 4.765 4.320 -0.001 0.000 0.270 200 K C -2.386 174.226 176.600 0.020 0.000 1.005 200 K CA -2.027 54.252 56.287 -0.014 0.000 0.932 200 K CB 0.990 33.463 32.500 -0.044 0.000 1.021 200 K HN -0.037 nan 8.250 nan 0.000 0.462 201 P HA -0.112 nan 4.420 nan 0.000 0.263 201 P C -1.065 176.252 177.300 0.028 0.000 1.175 201 P CA 0.079 63.189 63.100 0.018 0.000 0.761 201 P CB 0.531 32.230 31.700 -0.003 0.000 0.794 202 V N 4.611 124.551 119.914 0.044 0.000 2.638 202 V HA 0.545 4.664 4.120 -0.001 0.000 0.306 202 V C -0.665 175.444 176.094 0.026 0.000 1.052 202 V CA -0.843 61.493 62.300 0.060 0.000 0.885 202 V CB 1.673 33.575 31.823 0.132 0.000 0.999 202 V HN 0.441 nan 8.190 nan 0.000 0.424 203 R N 5.665 126.162 120.500 -0.004 0.000 2.494 203 R HA 0.605 4.944 4.340 -0.001 0.000 0.305 203 R C -1.504 174.777 176.300 -0.033 0.000 0.959 203 R CA -0.579 55.467 56.100 -0.090 0.000 0.864 203 R CB 1.657 31.886 30.300 -0.118 0.000 1.159 203 R HN 0.815 nan 8.270 nan 0.000 0.446 204 Y N 1.425 121.705 120.300 -0.033 0.000 2.352 204 Y HA 0.384 4.933 4.550 -0.001 0.000 0.326 204 Y C 0.028 175.897 175.900 -0.051 0.000 1.166 204 Y CA -0.829 57.246 58.100 -0.040 0.000 1.182 204 Y CB 1.165 39.591 38.460 -0.056 0.000 1.216 204 Y HN 0.525 nan 8.280 nan 0.000 0.474 205 D N 1.199 121.672 120.400 0.122 0.000 2.240 205 D HA 0.041 4.680 4.640 -0.001 0.000 0.206 205 D C -0.188 176.162 176.300 0.082 0.000 0.963 205 D CA 1.078 55.108 54.000 0.049 0.000 0.863 205 D CB 0.372 41.192 40.800 0.033 0.000 0.973 205 D HN 0.649 nan 8.370 nan 0.000 0.501 206 T N 0.213 114.829 114.554 0.102 0.000 2.956 206 T HA 0.360 4.710 4.350 -0.001 0.000 0.312 206 T C -1.029 173.515 174.700 -0.260 0.000 1.151 206 T CA -0.551 61.487 62.100 -0.104 0.000 1.024 206 T CB 3.143 71.831 68.868 -0.300 0.000 1.140 206 T HN -0.230 nan 8.240 nan 0.000 0.473 207 V N 3.578 123.270 119.914 -0.369 0.000 2.555 207 V HA 0.752 4.871 4.120 -0.001 0.000 0.302 207 V C -1.857 173.910 176.094 -0.544 0.000 1.038 207 V CA -0.495 61.483 62.300 -0.536 0.000 0.887 207 V CB 1.117 32.605 31.823 -0.557 0.000 0.991 207 V HN 0.838 nan 8.190 nan 0.000 0.434 208 Y N 5.629 125.764 120.300 -0.274 0.000 2.409 208 Y HA 0.496 5.046 4.550 -0.001 0.000 0.343 208 Y C -0.671 175.168 175.900 -0.102 0.000 0.973 208 Y CA -0.954 57.014 58.100 -0.219 0.000 1.064 208 Y CB 1.874 40.170 38.460 -0.273 0.000 1.207 208 Y HN 0.693 nan 8.280 nan 0.000 0.452 209 Y N 4.715 124.988 120.300 -0.044 0.000 2.434 209 Y HA 0.553 5.102 4.550 -0.001 0.000 0.341 209 Y C -0.928 174.880 175.900 -0.153 0.000 0.965 209 Y CA -1.978 56.069 58.100 -0.088 0.000 1.205 209 Y CB 0.174 38.586 38.460 -0.080 0.000 1.121 209 Y HN 0.531 nan 8.280 nan 0.000 0.507 210 I N 6.508 126.887 120.570 -0.318 0.000 2.291 210 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 210 I C 0.743 176.447 176.117 -0.689 0.000 1.050 210 I CA -0.468 60.443 61.300 -0.648 0.000 1.245 210 I CB 0.776 38.244 38.000 -0.886 0.000 1.405 210 I HN 0.865 nan 8.210 nan 0.000 0.478 211 G N 5.432 113.776 108.800 -0.760 0.000 2.329 211 G HA2 0.301 4.260 3.960 -0.001 0.000 0.309 211 G HA3 0.301 4.260 3.960 -0.001 0.000 0.309 211 G C -0.576 174.258 174.900 -0.110 0.000 1.110 211 G CA -0.339 44.500 45.100 -0.435 0.000 0.923 211 G HN 0.654 nan 8.290 nan 0.000 0.430 212 E N 1.386 121.617 120.200 0.051 0.000 2.191 212 E HA 0.544 4.894 4.350 -0.001 0.000 0.278 212 E C -0.288 176.348 176.600 0.060 0.000 0.972 212 E CA -0.599 55.925 56.400 0.206 0.000 0.804 212 E CB 0.960 30.911 29.700 0.418 0.000 1.110 212 E HN 0.475 nan 8.360 nan 0.000 0.394 213 S N 3.395 119.074 115.700 -0.034 0.000 2.547 213 S HA 0.338 4.808 4.470 -0.001 0.000 0.281 213 S C -1.067 173.260 174.600 -0.454 0.000 1.118 213 S CA -1.177 56.906 58.200 -0.195 0.000 0.947 213 S CB 1.365 64.500 63.200 -0.109 0.000 1.053 213 S HN 0.516 nan 8.310 nan 0.000 0.482 214 D N 1.598 121.712 120.400 -0.476 0.000 2.175 214 D HA 0.452 5.091 4.640 -0.001 0.000 0.248 214 D C -0.513 175.316 176.300 -0.785 0.000 1.047 214 D CA -0.253 53.442 54.000 -0.508 0.000 0.883 214 D CB 0.594 41.264 40.800 -0.216 0.000 1.180 214 D HN 0.650 nan 8.370 nan 0.000 0.438 215 H N 0.495 119.362 119.070 -0.338 0.000 2.928 215 H HA 0.291 4.847 4.556 -0.001 0.000 0.371 215 H C -0.963 174.037 175.328 -0.547 0.000 1.186 215 H CA -0.634 55.274 56.048 -0.232 0.000 1.134 215 H CB 1.543 31.254 29.762 -0.085 0.000 1.824 215 H HN 0.442 nan 8.280 nan 0.000 0.554 216 Y N 1.086 121.532 120.300 0.242 0.000 2.490 216 Y HA 0.194 4.743 4.550 -0.001 0.000 0.346 216 Y C -0.233 175.797 175.900 0.216 0.000 1.023 216 Y CA -0.507 57.707 58.100 0.190 0.000 1.142 216 Y CB 0.536 39.082 38.460 0.143 0.000 1.126 216 Y HN 0.320 nan 8.280 nan 0.000 0.647 217 I N 4.865 125.612 120.570 0.295 0.000 2.396 217 I HA 0.202 4.371 4.170 -0.001 0.000 0.289 217 I C -2.086 174.294 176.117 0.438 0.000 1.056 217 I CA -3.122 58.367 61.300 0.315 0.000 1.365 217 I CB 0.384 38.448 38.000 0.107 0.000 1.407 217 I HN 0.199 nan 8.210 nan 0.000 0.509 218 P HA 0.273 nan 4.420 nan 0.000 0.274 218 P C -0.753 176.730 177.300 0.305 0.000 1.237 218 P CA -0.559 62.736 63.100 0.326 0.000 0.793 218 P CB 1.332 33.215 31.700 0.305 0.000 0.977 219 K N 0.776 121.261 120.400 0.142 0.000 2.259 219 K HA 0.314 4.633 4.320 -0.001 0.000 0.249 219 K C -0.026 176.582 176.600 0.013 0.000 0.942 219 K CA -0.668 55.620 56.287 0.001 0.000 0.816 219 K CB 1.044 33.457 32.500 -0.145 0.000 1.155 219 K HN 0.493 nan 8.250 nan 0.000 0.428 220 D N -0.015 120.375 120.400 -0.017 0.000 2.433 220 D HA -0.069 4.570 4.640 -0.001 0.000 0.255 220 D C 0.952 177.237 176.300 -0.025 0.000 1.226 220 D CA -0.341 53.652 54.000 -0.012 0.000 1.015 220 D CB 0.456 41.242 40.800 -0.025 0.000 1.091 220 D HN 0.666 nan 8.370 nan 0.000 0.527 221 E N -0.752 119.438 120.200 -0.017 0.000 2.160 221 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 221 E C 0.576 177.157 176.600 -0.031 0.000 0.991 221 E CA 1.360 57.748 56.400 -0.019 0.000 0.810 221 E CB -0.308 29.384 29.700 -0.013 0.000 0.742 221 E HN 0.397 nan 8.360 nan 0.000 0.466 222 D N 0.021 120.400 120.400 -0.036 0.000 2.349 222 D HA 0.031 4.670 4.640 -0.001 0.000 0.224 222 D C 1.018 177.281 176.300 -0.062 0.000 1.029 222 D CA 0.980 54.955 54.000 -0.042 0.000 0.879 222 D CB 0.554 41.333 40.800 -0.035 0.000 0.906 222 D HN 0.494 nan 8.370 nan 0.000 0.528 223 G N 1.733 110.484 108.800 -0.082 0.000 2.143 223 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 223 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 223 G C 0.601 175.383 174.900 -0.197 0.000 0.981 223 G CA 0.716 45.737 45.100 -0.132 0.000 0.665 223 G HN 0.438 nan 8.290 nan 0.000 0.528 224 T N -1.599 112.870 114.554 -0.141 0.000 2.882 224 T HA 0.621 4.970 4.350 -0.001 0.000 0.287 224 T C 0.279 174.906 174.700 -0.123 0.000 0.992 224 T CA -0.799 61.226 62.100 -0.125 0.000 1.076 224 T CB 1.586 70.431 68.868 -0.038 0.000 0.961 224 T HN 0.263 nan 8.240 nan 0.000 0.490 225 Y N 1.969 122.293 120.300 0.040 0.000 2.497 225 Y HA 0.265 4.814 4.550 -0.001 0.000 0.334 225 Y C 1.129 177.033 175.900 0.006 0.000 1.199 225 Y CA -0.447 57.689 58.100 0.060 0.000 1.425 225 Y CB 0.304 38.825 38.460 0.102 0.000 1.291 225 Y HN 0.537 nan 8.280 nan 0.000 0.562 226 M N 4.024 123.712 119.600 0.148 0.000 2.288 226 M HA 0.422 4.902 4.480 -0.001 0.000 0.334 226 M C -0.198 175.904 176.300 -0.331 0.000 1.150 226 M CA 0.057 55.260 55.300 -0.162 0.000 1.118 226 M CB 0.987 33.449 32.600 -0.229 0.000 1.501 226 M HN 0.543 nan 8.290 nan 0.000 0.462 227 R N 1.088 121.236 120.500 -0.588 0.000 2.750 227 R HA 0.744 5.084 4.340 -0.001 0.000 0.281 227 R C -1.624 174.218 176.300 -0.765 0.000 0.972 227 R CA -0.540 55.263 56.100 -0.496 0.000 0.912 227 R CB 1.944 32.058 30.300 -0.309 0.000 1.187 227 R HN 0.482 nan 8.270 nan 0.000 0.464 228 F N -1.205 118.748 119.950 0.005 0.000 2.620 228 F HA 0.293 4.819 4.527 -0.001 0.000 0.320 228 F C 1.224 177.026 175.800 0.004 0.000 1.069 228 F CA -0.786 57.227 58.000 0.022 0.000 0.953 228 F CB 2.092 41.129 39.000 0.062 0.000 1.322 228 F HN 0.416 nan 8.300 nan 0.000 0.479 229 S N -0.449 115.380 115.700 0.215 0.000 2.406 229 S HA -0.025 4.445 4.470 -0.001 0.000 0.228 229 S C -0.310 174.359 174.600 0.115 0.000 1.020 229 S CA 1.273 59.541 58.200 0.114 0.000 0.965 229 S CB -0.537 62.716 63.200 0.088 0.000 0.798 229 S HN 0.775 nan 8.310 nan 0.000 0.488 230 D N -2.052 118.442 120.400 0.156 0.000 2.692 230 D HA 0.292 4.931 4.640 -0.001 0.000 0.303 230 D C -2.927 173.457 176.300 0.141 0.000 1.278 230 D CA -1.518 52.554 54.000 0.120 0.000 0.852 230 D CB 0.306 41.158 40.800 0.087 0.000 1.375 230 D HN -0.290 nan 8.370 nan 0.000 0.453 231 P HA -0.055 nan 4.420 nan 0.000 0.216 231 P C 1.159 178.677 177.300 0.365 0.000 1.153 231 P CA 1.511 64.748 63.100 0.227 0.000 0.848 231 P CB 0.128 31.875 31.700 0.078 0.000 0.787 232 S N -0.374 115.485 115.700 0.266 0.000 2.382 232 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 232 S C 1.709 176.320 174.600 0.020 0.000 1.027 232 S CA 1.067 59.348 58.200 0.136 0.000 0.991 232 S CB -0.803 62.444 63.200 0.077 0.000 0.823 232 S HN 0.271 nan 8.310 nan 0.000 0.469 233 E N 0.699 120.909 120.200 0.017 0.000 2.268 233 E HA -0.041 4.308 4.350 -0.001 0.000 0.195 233 E C 1.951 178.354 176.600 -0.329 0.000 0.995 233 E CA 0.866 57.256 56.400 -0.018 0.000 0.836 233 E CB -0.350 29.428 29.700 0.131 0.000 0.763 233 E HN 0.573 nan 8.360 nan 0.000 0.491 234 G N -0.355 108.059 108.800 -0.643 0.000 3.088 234 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 234 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 234 G C 1.221 175.769 174.900 -0.585 0.000 1.159 234 G CA -0.242 43.950 45.100 -1.513 0.000 0.760 234 G HN 0.186 nan 8.290 nan 0.000 0.550 235 Y N 1.715 121.769 120.300 -0.410 0.000 2.089 235 Y HA -0.118 4.431 4.550 -0.001 0.000 0.282 235 Y C 2.593 178.273 175.900 -0.368 0.000 1.139 235 Y CA 1.945 59.763 58.100 -0.470 0.000 1.123 235 Y CB 0.136 38.130 38.460 -0.776 0.000 0.980 235 Y HN 0.176 nan 8.280 nan 0.000 0.493 236 E N 0.168 120.145 120.200 -0.372 0.000 2.110 236 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 236 E C 1.826 178.259 176.600 -0.279 0.000 0.988 236 E CA 1.383 57.559 56.400 -0.374 0.000 0.804 236 E CB -0.338 29.268 29.700 -0.156 0.000 0.745 236 E HN 0.634 nan 8.360 nan 0.000 0.458 237 D N 0.470 120.760 120.400 -0.184 0.000 2.144 237 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 237 D C 1.993 178.268 176.300 -0.041 0.000 0.978 237 D CA 0.737 54.711 54.000 -0.044 0.000 0.833 237 D CB -0.184 40.693 40.800 0.128 0.000 0.961 237 D HN 0.169 nan 8.370 nan 0.000 0.470 238 M N 0.550 120.085 119.600 -0.109 0.000 2.132 238 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 238 M C 2.042 178.270 176.300 -0.121 0.000 1.065 238 M CA 0.946 56.238 55.300 -0.013 0.000 1.122 238 M CB 0.102 32.750 32.600 0.080 0.000 1.365 238 M HN -0.196 nan 8.290 nan 0.000 0.411 239 V N 1.127 120.809 119.914 -0.386 0.000 2.282 239 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 239 V C 2.691 178.663 176.094 -0.203 0.000 1.057 239 V CA 2.101 64.165 62.300 -0.393 0.000 1.032 239 V CB -1.448 29.995 31.823 -0.634 0.000 0.645 239 V HN 0.679 nan 8.190 nan 0.000 0.447 240 A N -0.432 122.300 122.820 -0.147 0.000 1.940 240 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 240 A C 2.349 179.923 177.584 -0.016 0.000 1.176 240 A CA 2.249 54.245 52.037 -0.069 0.000 0.631 240 A CB -0.614 18.363 19.000 -0.038 0.000 0.814 240 A HN 0.390 nan 8.150 nan 0.000 0.446 241 V N -0.337 119.596 119.914 0.031 0.000 2.379 241 V HA -0.285 3.834 4.120 -0.001 0.000 0.245 241 V C 2.580 178.731 176.094 0.095 0.000 1.044 241 V CA 2.058 64.434 62.300 0.127 0.000 1.036 241 V CB -0.822 31.148 31.823 0.245 0.000 0.664 241 V HN 0.566 nan 8.190 nan 0.000 0.453 242 M N 0.093 119.645 119.600 -0.080 0.000 2.106 242 M HA -0.239 4.241 4.480 -0.001 0.000 0.259 242 M C 1.901 178.061 176.300 -0.234 0.000 1.068 242 M CA 1.980 57.036 55.300 -0.407 0.000 1.100 242 M CB -0.697 31.665 32.600 -0.396 0.000 1.351 242 M HN 0.270 nan 8.290 nan 0.000 0.404 243 D N -0.184 120.141 120.400 -0.125 0.000 2.263 243 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 243 D C 2.109 178.389 176.300 -0.034 0.000 0.971 243 D CA 1.819 55.773 54.000 -0.077 0.000 0.867 243 D CB -0.346 40.417 40.800 -0.063 0.000 0.929 243 D HN 0.503 nan 8.370 nan 0.000 0.492 244 T N -1.757 112.796 114.554 -0.002 0.000 3.055 244 T HA -0.020 4.330 4.350 -0.001 0.000 0.265 244 T C 1.610 176.343 174.700 0.055 0.000 1.111 244 T CA 0.161 62.281 62.100 0.034 0.000 1.118 244 T CB -0.092 68.815 68.868 0.065 0.000 0.909 244 T HN 0.261 nan 8.240 nan 0.000 0.501 245 L N -0.955 120.300 121.223 0.053 0.000 4.696 245 L HA -0.129 4.210 4.340 -0.001 0.000 0.425 245 L C -0.261 176.752 176.870 0.239 0.000 1.115 245 L CA 0.217 55.121 54.840 0.106 0.000 0.996 245 L CB -2.000 40.091 42.059 0.054 0.000 2.077 245 L HN 0.446 nan 8.230 nan 0.000 0.792 246 I N 0.967 121.697 120.570 0.267 0.000 2.307 246 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 246 I C -1.909 174.313 176.117 0.174 0.000 1.021 246 I CA -1.800 59.613 61.300 0.187 0.000 1.224 246 I CB 1.112 39.174 38.000 0.104 0.000 1.376 246 I HN -0.247 nan 8.210 nan 0.000 0.470 247 P HA 0.071 nan 4.420 nan 0.000 0.271 247 P C 0.622 177.771 177.300 -0.251 0.000 1.218 247 P CA -0.224 62.563 63.100 -0.521 0.000 0.780 247 P CB 0.893 32.305 31.700 -0.479 0.000 0.901 248 S N 1.110 116.681 115.700 -0.216 0.000 2.436 248 S HA -0.024 4.445 4.470 -0.001 0.000 0.228 248 S C 0.217 174.510 174.600 -0.513 0.000 1.014 248 S CA 0.788 58.901 58.200 -0.146 0.000 0.950 248 S CB -0.702 62.577 63.200 0.132 0.000 0.784 248 S HN 0.559 nan 8.310 nan 0.000 0.504 249 H N -0.761 118.204 119.070 -0.175 0.000 2.996 249 H HA 0.691 5.247 4.556 -0.001 0.000 0.368 249 H C -1.394 173.820 175.328 -0.191 0.000 1.185 249 H CA -0.701 55.255 56.048 -0.152 0.000 1.160 249 H CB 1.549 31.236 29.762 -0.125 0.000 1.820 249 H HN 0.125 nan 8.280 nan 0.000 0.547 250 I N 2.804 123.318 120.570 -0.093 0.000 2.529 250 I HA 0.401 4.570 4.170 -0.001 0.000 0.284 250 I C -0.877 175.103 176.117 -0.227 0.000 1.088 250 I CA -0.913 60.279 61.300 -0.179 0.000 1.062 250 I CB 1.550 39.430 38.000 -0.201 0.000 1.218 250 I HN 0.369 nan 8.210 nan 0.000 0.442 251 V N 1.859 121.659 119.914 -0.190 0.000 3.001 251 V HA 0.653 4.773 4.120 -0.001 0.000 0.314 251 V C -1.068 174.917 176.094 -0.182 0.000 1.099 251 V CA -0.740 61.428 62.300 -0.221 0.000 0.989 251 V CB 2.263 34.052 31.823 -0.058 0.000 1.040 251 V HN 0.339 nan 8.190 nan 0.000 0.434 252 F N 1.693 121.588 119.950 -0.092 0.000 2.421 252 F HA 0.565 5.091 4.527 -0.001 0.000 0.337 252 F C 1.290 176.994 175.800 -0.160 0.000 1.105 252 F CA -0.692 57.215 58.000 -0.154 0.000 1.049 252 F CB 0.654 39.549 39.000 -0.176 0.000 1.139 252 F HN 0.928 nan 8.300 nan 0.000 0.479 253 N N 1.556 120.257 118.700 0.001 0.000 2.708 253 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 253 N C 1.011 176.497 175.510 -0.040 0.000 1.097 253 N CA 0.731 53.736 53.050 -0.074 0.000 0.710 253 N CB -0.687 37.738 38.487 -0.103 0.000 1.032 253 N HN 1.175 nan 8.380 nan 0.000 0.551 254 G N -2.182 106.609 108.800 -0.016 0.000 2.176 254 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.253 254 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.253 254 G C -0.029 174.826 174.900 -0.074 0.000 0.979 254 G CA 0.719 45.803 45.100 -0.028 0.000 0.641 254 G HN 1.324 nan 8.290 nan 0.000 0.530 255 A N -1.275 121.501 122.820 -0.073 0.000 2.612 255 A HA 0.779 5.099 4.320 -0.001 0.000 0.293 255 A C -0.163 177.358 177.584 -0.104 0.000 1.075 255 A CA 0.084 52.052 52.037 -0.114 0.000 0.680 255 A CB 1.155 20.081 19.000 -0.123 0.000 1.279 255 A HN 1.423 nan 8.150 nan 0.000 0.411 256 V N 1.477 121.322 119.914 -0.115 0.000 2.617 256 V HA 0.382 4.502 4.120 -0.001 0.000 0.304 256 V C 1.708 177.741 176.094 -0.102 0.000 1.040 256 V CA 2.032 64.270 62.300 -0.103 0.000 1.149 256 V CB 0.378 32.155 31.823 -0.075 0.000 0.914 256 V HN 2.436 nan 8.190 nan 0.000 0.487 257 G N 3.900 112.634 108.800 -0.109 0.000 2.168 257 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 257 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 257 G C 1.050 175.893 174.900 -0.095 0.000 0.977 257 G CA 0.643 45.675 45.100 -0.115 0.000 0.659 257 G HN 1.407 nan 8.290 nan 0.000 0.533 258 A N -0.364 122.411 122.820 -0.075 0.000 1.948 258 A HA 0.189 4.509 4.320 -0.001 0.000 0.220 258 A C 1.915 179.463 177.584 -0.062 0.000 1.177 258 A CA 1.705 53.707 52.037 -0.058 0.000 0.636 258 A CB -0.191 18.779 19.000 -0.049 0.000 0.815 258 A HN 0.970 nan 8.150 nan 0.000 0.449 259 L N 0.791 121.972 121.223 -0.068 0.000 3.034 259 L HA 0.207 4.546 4.340 -0.001 0.000 0.245 259 L C 0.345 177.143 176.870 -0.120 0.000 1.295 259 L CA 0.023 54.805 54.840 -0.096 0.000 1.068 259 L CB -0.409 41.585 42.059 -0.109 0.000 1.426 259 L HN 0.505 nan 8.230 nan 0.000 0.531 260 T N -4.612 109.858 114.554 -0.139 0.000 2.838 260 T HA 0.782 5.131 4.350 -0.001 0.000 0.292 260 T C 0.634 175.312 174.700 -0.036 0.000 1.113 260 T CA 0.019 62.006 62.100 -0.188 0.000 1.008 260 T CB 2.529 71.126 68.868 -0.452 0.000 1.259 260 T HN 0.273 nan 8.240 nan 0.000 0.520 261 G N 1.446 110.277 108.800 0.052 0.000 2.591 261 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.298 261 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.298 261 G C 0.792 175.720 174.900 0.048 0.000 1.195 261 G CA 1.248 46.380 45.100 0.053 0.000 0.989 261 G HN 1.261 nan 8.290 nan 0.000 0.551 262 E N 1.034 121.254 120.200 0.034 0.000 2.204 262 E HA 0.126 4.476 4.350 -0.001 0.000 0.195 262 E C 2.404 179.034 176.600 0.049 0.000 0.990 262 E CA 2.100 58.525 56.400 0.042 0.000 0.821 262 E CB -0.873 28.848 29.700 0.036 0.000 0.750 262 E HN 0.896 nan 8.360 nan 0.000 0.477 263 G N -0.324 108.492 108.800 0.026 0.000 3.042 263 G HA2 0.259 4.218 3.960 -0.001 0.000 0.212 263 G HA3 0.259 4.218 3.960 -0.001 0.000 0.212 263 G C 0.369 175.253 174.900 -0.026 0.000 1.166 263 G CA 0.135 45.242 45.100 0.012 0.000 0.767 263 G HN 0.406 nan 8.290 nan 0.000 0.546 264 A N 0.444 123.266 122.820 0.004 0.000 2.561 264 A HA 0.423 4.742 4.320 -0.001 0.000 0.234 264 A C 0.588 178.135 177.584 -0.061 0.000 1.055 264 A CA -0.074 51.967 52.037 0.008 0.000 0.756 264 A CB 0.163 19.221 19.000 0.097 0.000 0.986 264 A HN 0.328 nan 8.150 nan 0.000 0.505 265 L N 1.766 122.889 121.223 -0.167 0.000 2.452 265 L HA 0.250 4.590 4.340 -0.001 0.000 0.267 265 L C 0.553 177.366 176.870 -0.095 0.000 1.188 265 L CA 0.298 54.919 54.840 -0.366 0.000 0.821 265 L CB 0.278 41.957 42.059 -0.633 0.000 1.102 265 L HN 0.680 nan 8.230 nan 0.000 0.470 266 K N 1.726 122.145 120.400 0.031 0.000 2.316 266 K HA 0.854 5.174 4.320 -0.001 0.000 0.251 266 K C -0.892 175.791 176.600 0.138 0.000 0.934 266 K CA -0.602 55.749 56.287 0.107 0.000 0.802 266 K CB 2.441 35.032 32.500 0.150 0.000 1.171 266 K HN 0.725 nan 8.250 nan 0.000 0.426 267 A N 1.880 124.694 122.820 -0.010 0.000 2.557 267 A HA 0.660 4.979 4.320 -0.001 0.000 0.292 267 A C -1.768 175.768 177.584 -0.081 0.000 1.139 267 A CA -0.885 51.117 52.037 -0.059 0.000 0.665 267 A CB 1.524 20.378 19.000 -0.243 0.000 1.285 267 A HN 0.747 nan 8.150 nan 0.000 0.433 268 K N -0.124 120.253 120.400 -0.038 0.000 2.443 268 K HA 0.721 5.040 4.320 -0.001 0.000 0.251 268 K C -1.018 175.616 176.600 0.057 0.000 0.972 268 K CA -0.790 55.500 56.287 0.005 0.000 0.833 268 K CB 1.737 34.260 32.500 0.037 0.000 1.317 268 K HN 0.426 nan 8.250 nan 0.000 0.441 269 V N 1.784 121.754 119.914 0.093 0.000 2.681 269 V HA 0.077 4.196 4.120 -0.001 0.000 0.306 269 V C 1.463 177.614 176.094 0.096 0.000 1.077 269 V CA 2.102 64.481 62.300 0.133 0.000 1.224 269 V CB -0.100 31.793 31.823 0.116 0.000 0.879 269 V HN 1.164 nan 8.190 nan 0.000 0.494 270 G N 3.891 112.746 108.800 0.092 0.000 2.258 270 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.233 270 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.233 270 G C -0.037 174.897 174.900 0.057 0.000 1.006 270 G CA 0.020 45.149 45.100 0.048 0.000 0.620 270 G HN 0.679 nan 8.290 nan 0.000 0.511 271 D N 1.075 121.540 120.400 0.109 0.000 2.425 271 D HA 0.373 5.013 4.640 -0.001 0.000 0.247 271 D C 0.316 176.693 176.300 0.128 0.000 1.147 271 D CA 0.069 54.141 54.000 0.119 0.000 0.879 271 D CB 0.672 41.564 40.800 0.153 0.000 1.179 271 D HN 0.238 nan 8.370 nan 0.000 0.456 272 N N 1.749 120.495 118.700 0.076 0.000 2.420 272 N HA 0.225 4.965 4.740 -0.001 0.000 0.249 272 N C -1.472 174.092 175.510 0.091 0.000 1.033 272 N CA -0.332 52.755 53.050 0.061 0.000 0.944 272 N CB 0.687 39.205 38.487 0.051 0.000 1.113 272 N HN -0.015 nan 8.380 nan 0.000 0.502 273 V N 4.085 124.045 119.914 0.077 0.000 2.448 273 V HA 0.366 4.485 4.120 -0.001 0.000 0.295 273 V C -0.181 175.781 176.094 -0.219 0.000 1.025 273 V CA -0.984 61.261 62.300 -0.092 0.000 0.859 273 V CB 1.468 33.245 31.823 -0.077 0.000 0.988 273 V HN 0.487 nan 8.190 nan 0.000 0.431 274 L N 5.918 126.941 121.223 -0.334 0.000 2.281 274 L HA 0.535 4.874 4.340 -0.001 0.000 0.285 274 L C -0.845 175.813 176.870 -0.353 0.000 1.074 274 L CA 0.443 55.108 54.840 -0.291 0.000 0.817 274 L CB 0.255 41.974 42.059 -0.567 0.000 1.168 274 L HN 0.472 nan 8.230 nan 0.000 0.434 275 F N 5.318 125.340 119.950 0.120 0.000 2.334 275 F HA 0.405 4.932 4.527 -0.001 0.000 0.367 275 F C 0.042 175.956 175.800 0.190 0.000 1.115 275 F CA -0.730 57.358 58.000 0.148 0.000 1.116 275 F CB 1.158 40.309 39.000 0.252 0.000 1.230 275 F HN 0.081 nan 8.300 nan 0.000 0.484 276 V N 3.503 123.574 119.914 0.262 0.000 2.383 276 V HA 0.236 4.355 4.120 -0.001 0.000 0.275 276 V C -0.543 175.769 176.094 0.364 0.000 1.036 276 V CA -0.593 61.860 62.300 0.255 0.000 0.889 276 V CB 1.077 32.961 31.823 0.101 0.000 0.985 276 V HN 0.736 nan 8.190 nan 0.000 0.459 277 H N 3.328 122.552 119.070 0.257 0.000 2.744 277 H HA 0.608 5.164 4.556 -0.001 0.000 0.339 277 H C -0.148 175.297 175.328 0.194 0.000 1.004 277 H CA -0.371 55.813 56.048 0.227 0.000 1.257 277 H CB 1.367 31.300 29.762 0.285 0.000 1.552 277 H HN 0.751 nan 8.280 nan 0.000 0.522 278 S N 4.581 120.553 115.700 0.452 0.000 2.593 278 S HA 0.410 4.879 4.470 -0.001 0.000 0.297 278 S C -0.648 174.117 174.600 0.276 0.000 1.112 278 S CA -0.956 57.429 58.200 0.309 0.000 1.043 278 S CB 2.301 65.664 63.200 0.272 0.000 1.054 278 S HN 0.662 nan 8.310 nan 0.000 0.516 279 Q N 1.409 121.296 119.800 0.144 0.000 2.526 279 Q HA 0.341 4.680 4.340 -0.001 0.000 0.238 279 Q C -2.559 173.458 176.000 0.028 0.000 0.866 279 Q CA -1.650 54.204 55.803 0.085 0.000 0.801 279 Q CB 2.382 31.155 28.738 0.059 0.000 1.380 279 Q HN 0.572 nan 8.270 nan 0.000 0.446 280 P HA 0.029 nan 4.420 nan 0.000 0.245 280 P C 0.391 177.660 177.300 -0.052 0.000 1.206 280 P CA 0.710 63.789 63.100 -0.035 0.000 0.781 280 P CB 0.687 32.346 31.700 -0.068 0.000 0.994 281 N N -1.016 117.671 118.700 -0.021 0.000 2.104 281 N HA 0.068 4.807 4.740 -0.001 0.000 0.227 281 N C 0.185 175.705 175.510 0.016 0.000 1.321 281 N CA -0.083 52.963 53.050 -0.006 0.000 0.877 281 N CB 1.569 40.068 38.487 0.021 0.000 1.117 281 N HN -0.040 nan 8.380 nan 0.000 0.486 282 R N 0.792 121.295 120.500 0.005 0.000 2.680 282 R HA 0.202 4.541 4.340 -0.001 0.000 0.269 282 R C -1.620 174.651 176.300 -0.049 0.000 1.026 282 R CA -0.542 55.562 56.100 0.006 0.000 0.889 282 R CB 1.510 31.829 30.300 0.032 0.000 1.241 282 R HN -0.058 nan 8.270 nan 0.000 0.463 283 D N 0.905 121.262 120.400 -0.070 0.000 2.382 283 D HA 0.154 4.793 4.640 -0.001 0.000 0.240 283 D C -0.424 175.751 176.300 -0.209 0.000 1.146 283 D CA 0.412 54.268 54.000 -0.240 0.000 0.897 283 D CB 1.639 42.339 40.800 -0.168 0.000 1.197 283 D HN 0.335 nan 8.370 nan 0.000 0.432 284 S N -0.380 115.102 115.700 -0.364 0.000 2.627 284 S HA 0.611 5.080 4.470 -0.001 0.000 0.283 284 S C -1.249 173.200 174.600 -0.252 0.000 1.127 284 S CA -0.997 57.080 58.200 -0.205 0.000 0.863 284 S CB 1.258 64.394 63.200 -0.108 0.000 1.121 284 S HN 0.507 nan 8.310 nan 0.000 0.479 285 R N 1.562 121.989 120.500 -0.122 0.000 2.639 285 R HA 0.402 4.741 4.340 -0.001 0.000 0.273 285 R C -3.178 172.948 176.300 -0.290 0.000 1.732 285 R CA -1.722 54.322 56.100 -0.094 0.000 1.586 285 R CB 0.618 30.974 30.300 0.094 0.000 1.263 285 R HN 0.304 nan 8.270 nan 0.000 0.615 286 P HA 0.016 nan 4.420 nan 0.000 0.269 286 P C -0.888 175.679 177.300 -1.221 0.000 1.209 286 P CA 0.290 62.837 63.100 -0.922 0.000 0.776 286 P CB 0.545 31.594 31.700 -1.084 0.000 0.876 287 H N 2.404 120.810 119.070 -1.107 0.000 3.026 287 H HA 0.379 4.934 4.556 -0.001 0.000 0.352 287 H C -1.982 172.963 175.328 -0.637 0.000 1.090 287 H CA -0.943 54.645 56.048 -0.767 0.000 1.268 287 H CB 1.100 30.699 29.762 -0.272 0.000 1.816 287 H HN 0.190 nan 8.280 nan 0.000 0.518 288 L N 6.719 127.815 121.223 -0.212 0.000 2.264 288 L HA 0.405 4.744 4.340 -0.001 0.000 0.287 288 L C -0.533 176.434 176.870 0.161 0.000 1.039 288 L CA -0.342 54.487 54.840 -0.017 0.000 0.829 288 L CB -0.094 41.894 42.059 -0.119 0.000 1.211 288 L HN 0.555 nan 8.230 nan 0.000 0.427 289 I N 6.397 127.181 120.570 0.355 0.000 2.587 289 I HA 0.234 4.404 4.170 -0.001 0.000 0.284 289 I C 1.428 177.674 176.117 0.214 0.000 1.134 289 I CA 0.830 62.347 61.300 0.361 0.000 1.410 289 I CB 0.182 38.253 38.000 0.118 0.000 1.392 289 I HN 0.926 nan 8.210 nan 0.000 0.545 290 G N 4.151 113.022 108.800 0.119 0.000 2.175 290 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.244 290 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.244 290 G C 0.302 175.321 174.900 0.198 0.000 0.982 290 G CA -0.131 45.020 45.100 0.085 0.000 0.641 290 G HN 0.995 nan 8.290 nan 0.000 0.527 291 G N -1.498 107.287 108.800 -0.024 0.000 3.262 291 G HA2 0.785 4.744 3.960 -0.001 0.000 0.229 291 G HA3 0.785 4.744 3.960 -0.001 0.000 0.229 291 G C -0.936 173.406 174.900 -0.931 0.000 1.280 291 G CA -0.237 44.607 45.100 -0.427 0.000 0.951 291 G HN 0.633 nan 8.290 nan 0.000 0.589 292 H N -2.577 116.035 119.070 -0.763 0.000 2.990 292 H HA 0.535 5.090 4.556 -0.001 0.000 0.336 292 H C 0.005 175.162 175.328 -0.284 0.000 1.306 292 H CA -0.126 55.734 56.048 -0.313 0.000 1.118 292 H CB 1.677 31.376 29.762 -0.106 0.000 1.856 292 H HN 0.798 nan 8.280 nan 0.000 0.538 293 G N 0.336 109.110 108.800 -0.044 0.000 2.393 293 G HA2 0.130 4.090 3.960 -0.001 0.000 0.311 293 G HA3 0.130 4.090 3.960 -0.001 0.000 0.311 293 G C -0.152 174.655 174.900 -0.154 0.000 1.067 293 G CA -0.340 44.533 45.100 -0.378 0.000 1.000 293 G HN 0.592 nan 8.290 nan 0.000 0.422 294 D N 1.643 122.045 120.400 0.003 0.000 2.117 294 D HA -0.033 4.607 4.640 -0.001 0.000 0.198 294 D C 0.914 177.114 176.300 -0.167 0.000 0.982 294 D CA 1.199 55.187 54.000 -0.020 0.000 0.828 294 D CB 0.295 41.114 40.800 0.031 0.000 0.967 294 D HN 0.279 nan 8.370 nan 0.000 0.464 295 L N 0.592 121.681 121.223 -0.224 0.000 2.439 295 L HA 0.386 4.725 4.340 -0.001 0.000 0.270 295 L C -1.170 175.369 176.870 -0.552 0.000 0.972 295 L CA -0.631 53.956 54.840 -0.421 0.000 0.836 295 L CB 3.052 44.874 42.059 -0.394 0.000 1.255 295 L HN -0.356 nan 8.230 nan 0.000 0.404 296 V N 1.616 121.134 119.914 -0.660 0.000 2.483 296 V HA 0.379 4.498 4.120 -0.001 0.000 0.297 296 V C -0.875 174.936 176.094 -0.472 0.000 1.027 296 V CA -0.464 61.502 62.300 -0.557 0.000 0.855 296 V CB 2.224 33.661 31.823 -0.643 0.000 0.995 296 V HN 0.660 nan 8.190 nan 0.000 0.424 297 W N 4.451 125.698 121.300 -0.089 0.000 2.296 297 W HA 0.298 4.957 4.660 -0.001 0.000 0.333 297 W C 1.241 177.733 176.519 -0.046 0.000 0.931 297 W CA -0.399 56.922 57.345 -0.041 0.000 1.538 297 W CB 0.896 30.348 29.460 -0.013 0.000 1.417 297 W HN 0.946 nan 8.180 nan 0.000 0.380 298 E N -0.211 120.065 120.200 0.126 0.000 2.150 298 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 298 E C 1.577 178.258 176.600 0.134 0.000 0.985 298 E CA 1.793 58.300 56.400 0.178 0.000 0.814 298 E CB -0.205 29.641 29.700 0.243 0.000 0.752 298 E HN 0.174 nan 8.360 nan 0.000 0.466 299 T N -3.128 111.485 114.554 0.099 0.000 3.113 299 T HA 0.312 4.661 4.350 -0.001 0.000 0.256 299 T C 1.538 176.197 174.700 -0.069 0.000 1.131 299 T CA 0.245 62.365 62.100 0.034 0.000 1.074 299 T CB 0.350 69.242 68.868 0.040 0.000 0.944 299 T HN 0.470 nan 8.240 nan 0.000 0.516 300 G N 1.471 110.231 108.800 -0.067 0.000 2.141 300 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.242 300 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.242 300 G C -0.172 174.300 174.900 -0.714 0.000 0.982 300 G CA -0.189 44.725 45.100 -0.311 0.000 0.662 300 G HN 0.553 nan 8.290 nan 0.000 0.527 301 K N 0.099 120.208 120.400 -0.485 0.000 2.394 301 K HA 0.564 4.883 4.320 -0.001 0.000 0.260 301 K C 0.386 176.757 176.600 -0.383 0.000 0.967 301 K CA -1.180 54.772 56.287 -0.558 0.000 0.855 301 K CB 0.903 33.239 32.500 -0.274 0.000 1.101 301 K HN -0.016 nan 8.250 nan 0.000 0.433 302 F N 0.894 120.595 119.950 -0.416 0.000 2.451 302 F HA -0.061 4.466 4.527 -0.001 0.000 0.299 302 F C 1.836 177.499 175.800 -0.229 0.000 1.101 302 F CA 0.859 58.484 58.000 -0.625 0.000 1.436 302 F CB -0.231 38.328 39.000 -0.736 0.000 1.074 302 F HN 0.545 nan 8.300 nan 0.000 0.553 303 H N -0.649 118.524 119.070 0.172 0.000 2.548 303 H HA 0.104 4.659 4.556 -0.001 0.000 0.268 303 H C 0.343 175.795 175.328 0.206 0.000 0.975 303 H CA 0.209 56.366 56.048 0.181 0.000 1.195 303 H CB -0.376 29.461 29.762 0.125 0.000 1.397 303 H HN 0.129 nan 8.280 nan 0.000 0.572 304 N N 1.086 119.983 118.700 0.330 0.000 2.529 304 N HA 0.225 4.965 4.740 -0.001 0.000 0.278 304 N C 0.101 175.818 175.510 0.345 0.000 1.146 304 N CA -0.115 53.107 53.050 0.287 0.000 0.980 304 N CB 1.471 40.094 38.487 0.227 0.000 1.124 304 N HN 0.115 nan 8.380 nan 0.000 0.458 305 A N 3.127 126.067 122.820 0.199 0.000 2.477 305 A HA 0.257 4.576 4.320 -0.001 0.000 0.246 305 A C -1.873 175.677 177.584 -0.057 0.000 1.078 305 A CA -0.772 51.341 52.037 0.127 0.000 0.770 305 A CB -0.348 18.706 19.000 0.089 0.000 1.011 305 A HN 0.455 nan 8.150 nan 0.000 0.494 306 P HA 0.245 nan 4.420 nan 0.000 0.277 306 P C -0.399 176.647 177.300 -0.424 0.000 1.240 306 P CA -0.307 62.350 63.100 -0.739 0.000 0.798 306 P CB 0.843 31.663 31.700 -1.466 0.000 0.979 307 E N 1.373 121.348 120.200 -0.375 0.000 2.349 307 E HA 0.295 4.644 4.350 -0.001 0.000 0.262 307 E C -0.210 176.182 176.600 -0.348 0.000 1.088 307 E CA -0.393 55.833 56.400 -0.289 0.000 0.899 307 E CB 0.693 30.280 29.700 -0.188 0.000 1.044 307 E HN 0.302 nan 8.360 nan 0.000 0.420 308 R N 0.857 121.178 120.500 -0.299 0.000 2.778 308 R HA 0.228 4.568 4.340 -0.001 0.000 0.277 308 R C -0.897 175.290 176.300 -0.189 0.000 0.977 308 R CA -0.525 55.404 56.100 -0.286 0.000 0.950 308 R CB 0.847 30.938 30.300 -0.349 0.000 1.165 308 R HN 0.437 nan 8.270 nan 0.000 0.474 309 D N 0.294 120.602 120.400 -0.153 0.000 2.981 309 D HA -0.172 4.468 4.640 -0.001 0.000 0.223 309 D C -0.666 175.624 176.300 -0.016 0.000 1.151 309 D CA 0.766 54.700 54.000 -0.110 0.000 0.827 309 D CB -0.963 39.753 40.800 -0.140 0.000 1.101 309 D HN 0.308 nan 8.370 nan 0.000 0.426 310 L N 0.997 122.214 121.223 -0.010 0.000 2.426 310 L HA 0.082 4.421 4.340 -0.001 0.000 0.271 310 L C 2.220 179.200 176.870 0.184 0.000 1.169 310 L CA 0.141 55.029 54.840 0.080 0.000 0.836 310 L CB 0.650 42.762 42.059 0.089 0.000 1.112 310 L HN 0.121 nan 8.230 nan 0.000 0.465 311 E N 0.852 121.120 120.200 0.113 0.000 2.086 311 E HA 0.004 4.354 4.350 -0.001 0.000 0.190 311 E C -0.173 176.338 176.600 -0.149 0.000 0.975 311 E CA 0.557 56.918 56.400 -0.064 0.000 0.813 311 E CB 0.268 29.908 29.700 -0.101 0.000 0.768 311 E HN 0.589 nan 8.360 nan 0.000 0.457 312 T N 0.613 115.176 114.554 0.016 0.000 2.952 312 T HA 0.446 4.795 4.350 -0.001 0.000 0.305 312 T C -1.498 173.306 174.700 0.173 0.000 1.064 312 T CA -0.861 61.190 62.100 -0.082 0.000 1.008 312 T CB 1.160 69.954 68.868 -0.123 0.000 1.078 312 T HN 0.405 nan 8.240 nan 0.000 0.459 313 W N 1.533 122.823 121.300 -0.017 0.000 3.349 313 W HA 0.887 5.546 4.660 -0.001 0.000 0.325 313 W C -1.667 174.925 176.519 0.122 0.000 1.198 313 W CA -1.400 55.965 57.345 0.034 0.000 0.985 313 W CB 0.708 30.177 29.460 0.014 0.000 1.556 313 W HN 0.493 nan 8.180 nan 0.000 0.610 314 F N 2.464 122.507 119.950 0.154 0.000 2.536 314 F HA 0.520 5.046 4.527 -0.001 0.000 0.322 314 F C -1.088 174.737 175.800 0.042 0.000 1.144 314 F CA -1.844 56.169 58.000 0.022 0.000 0.924 314 F CB 0.956 39.972 39.000 0.028 0.000 1.181 314 F HN 0.120 nan 8.300 nan 0.000 0.438 315 I N 6.153 126.424 120.570 -0.497 0.000 2.312 315 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 315 I C 0.138 175.869 176.117 -0.645 0.000 1.008 315 I CA -0.609 60.447 61.300 -0.406 0.000 1.226 315 I CB 1.179 38.966 38.000 -0.355 0.000 1.371 315 I HN 0.532 nan 8.210 nan 0.000 0.468 316 R N 3.496 123.761 120.500 -0.391 0.000 2.491 316 R HA 0.337 4.676 4.340 -0.001 0.000 0.283 316 R C 0.815 177.025 176.300 -0.150 0.000 1.072 316 R CA -0.195 55.743 56.100 -0.269 0.000 1.048 316 R CB 0.397 30.681 30.300 -0.026 0.000 0.983 316 R HN 0.814 nan 8.270 nan 0.000 0.450 317 G N 0.653 109.384 108.800 -0.115 0.000 2.353 317 G HA2 0.316 4.276 3.960 -0.001 0.000 0.239 317 G HA3 0.316 4.276 3.960 -0.001 0.000 0.239 317 G C 0.829 175.737 174.900 0.014 0.000 1.295 317 G CA 0.211 45.287 45.100 -0.040 0.000 0.884 317 G HN 0.811 nan 8.290 nan 0.000 0.537 318 G N 0.047 108.874 108.800 0.046 0.000 2.130 318 G HA2 0.119 4.078 3.960 -0.001 0.000 0.216 318 G HA3 0.119 4.078 3.960 -0.001 0.000 0.216 318 G C 0.358 175.389 174.900 0.218 0.000 0.999 318 G CA 0.766 45.959 45.100 0.155 0.000 0.686 318 G HN 2.219 nan 8.290 nan 0.000 0.515 319 S N -1.650 114.115 115.700 0.108 0.000 2.625 319 S HA 0.959 5.428 4.470 -0.001 0.000 0.271 319 S C -0.440 174.183 174.600 0.039 0.000 1.161 319 S CA 0.263 58.518 58.200 0.092 0.000 0.820 319 S CB 1.975 65.201 63.200 0.043 0.000 1.137 319 S HN 1.995 nan 8.310 nan 0.000 0.470 320 A N 0.180 122.997 122.820 -0.006 0.000 2.365 320 A HA 0.956 5.275 4.320 -0.001 0.000 0.318 320 A C 0.250 177.812 177.584 -0.037 0.000 1.091 320 A CA -0.383 51.655 52.037 0.003 0.000 0.763 320 A CB 1.131 20.110 19.000 -0.035 0.000 1.248 320 A HN 1.622 nan 8.150 nan 0.000 0.442 321 G N -0.641 108.200 108.800 0.067 0.000 2.685 321 G HA2 0.847 4.806 3.960 -0.001 0.000 0.298 321 G HA3 0.847 4.806 3.960 -0.001 0.000 0.298 321 G C -0.647 174.378 174.900 0.207 0.000 1.277 321 G CA -0.174 44.994 45.100 0.113 0.000 0.986 321 G HN 1.814 nan 8.290 nan 0.000 0.487 322 A N -1.305 121.677 122.820 0.270 0.000 2.520 322 A HA 0.930 5.249 4.320 -0.001 0.000 0.298 322 A C -0.629 177.171 177.584 0.360 0.000 1.051 322 A CA -0.012 52.237 52.037 0.353 0.000 0.690 322 A CB 1.631 20.850 19.000 0.366 0.000 1.281 322 A HN 2.216 nan 8.150 nan 0.000 0.402 323 A N 1.179 124.187 122.820 0.314 0.000 2.455 323 A HA 0.711 5.031 4.320 -0.001 0.000 0.300 323 A C -1.721 176.021 177.584 0.262 0.000 1.040 323 A CA -0.396 51.684 52.037 0.071 0.000 0.697 323 A CB 1.189 19.942 19.000 -0.411 0.000 1.265 323 A HN 1.167 nan 8.150 nan 0.000 0.407 324 L N 1.997 123.328 121.223 0.180 0.000 2.317 324 L HA 0.698 5.037 4.340 -0.001 0.000 0.281 324 L C -1.116 175.882 176.870 0.213 0.000 1.024 324 L CA -0.466 54.499 54.840 0.209 0.000 0.810 324 L CB 1.202 43.381 42.059 0.200 0.000 1.240 324 L HN 0.689 nan 8.230 nan 0.000 0.427 325 Y N 3.591 123.937 120.300 0.076 0.000 2.457 325 Y HA 0.428 4.978 4.550 -0.001 0.000 0.343 325 Y C -0.728 175.096 175.900 -0.128 0.000 0.994 325 Y CA -1.203 56.859 58.100 -0.063 0.000 1.031 325 Y CB 1.484 39.854 38.460 -0.150 0.000 1.246 325 Y HN 0.607 nan 8.280 nan 0.000 0.449 326 K N 6.189 126.163 120.400 -0.710 0.000 2.263 326 K HA 0.380 4.700 4.320 -0.001 0.000 0.272 326 K C -1.404 174.613 176.600 -0.971 0.000 1.033 326 K CA -0.446 55.510 56.287 -0.551 0.000 0.884 326 K CB 0.395 32.718 32.500 -0.295 0.000 1.107 326 K HN 0.573 nan 8.250 nan 0.000 0.460 327 F N 4.380 124.061 119.950 -0.448 0.000 2.529 327 F HA 0.045 4.571 4.527 -0.001 0.000 0.365 327 F C 1.189 176.899 175.800 -0.151 0.000 1.102 327 F CA 0.182 58.015 58.000 -0.279 0.000 1.271 327 F CB 0.598 39.567 39.000 -0.052 0.000 1.120 327 F HN 0.487 nan 8.300 nan 0.000 0.579 328 L N 0.863 122.169 121.223 0.138 0.000 2.766 328 L HA 0.189 4.529 4.340 -0.001 0.000 0.241 328 L C 0.120 177.059 176.870 0.114 0.000 1.080 328 L CA 0.141 55.027 54.840 0.077 0.000 0.909 328 L CB 0.102 42.179 42.059 0.030 0.000 1.277 328 L HN 0.449 nan 8.230 nan 0.000 0.510 329 Q N 1.227 121.190 119.800 0.272 0.000 2.365 329 Q HA 0.436 4.776 4.340 -0.001 0.000 0.269 329 Q C -2.444 173.815 176.000 0.432 0.000 1.061 329 Q CA -1.844 54.085 55.803 0.210 0.000 0.816 329 Q CB 2.655 31.436 28.738 0.070 0.000 1.325 329 Q HN -0.110 nan 8.270 nan 0.000 0.446 330 P HA 0.469 nan 4.420 nan 0.000 0.277 330 P C 0.037 177.586 177.300 0.415 0.000 1.271 330 P CA 0.271 63.595 63.100 0.373 0.000 0.795 330 P CB 1.046 32.921 31.700 0.292 0.000 1.101 331 G N -1.495 107.486 108.800 0.301 0.000 2.331 331 G HA2 0.016 3.975 3.960 -0.001 0.000 0.479 331 G HA3 0.016 3.975 3.960 -0.001 0.000 0.479 331 G C -1.410 173.589 174.900 0.164 0.000 1.262 331 G CA -0.540 44.668 45.100 0.180 0.000 1.029 331 G HN 0.441 nan 8.290 nan 0.000 0.487 332 V N 0.646 120.576 119.914 0.025 0.000 2.509 332 V HA 0.657 4.777 4.120 -0.001 0.000 0.284 332 V C -0.485 175.562 176.094 -0.079 0.000 1.047 332 V CA -0.291 62.023 62.300 0.022 0.000 0.952 332 V CB 0.989 32.758 31.823 -0.091 0.000 0.988 332 V HN 0.616 nan 8.190 nan 0.000 0.469 333 Y N 1.759 122.110 120.300 0.085 0.000 2.485 333 Y HA 0.748 5.297 4.550 -0.001 0.000 0.345 333 Y C 0.335 176.306 175.900 0.118 0.000 0.998 333 Y CA -0.729 57.461 58.100 0.150 0.000 1.059 333 Y CB 2.034 40.674 38.460 0.300 0.000 1.234 333 Y HN 0.712 nan 8.280 nan 0.000 0.461 334 A N 2.268 125.237 122.820 0.249 0.000 2.330 334 A HA 0.583 4.903 4.320 -0.001 0.000 0.327 334 A C -2.063 175.681 177.584 0.268 0.000 1.155 334 A CA -0.625 51.574 52.037 0.270 0.000 0.803 334 A CB 0.434 19.538 19.000 0.173 0.000 1.208 334 A HN 0.750 nan 8.150 nan 0.000 0.477 335 Y N 2.908 123.284 120.300 0.127 0.000 2.331 335 Y HA 0.527 5.076 4.550 -0.001 0.000 0.338 335 Y C -0.221 175.751 175.900 0.120 0.000 0.976 335 Y CA -0.380 57.727 58.100 0.011 0.000 1.137 335 Y CB 1.390 39.754 38.460 -0.160 0.000 1.172 335 Y HN 0.798 nan 8.280 nan 0.000 0.478 336 V N 3.095 122.962 119.914 -0.078 0.000 3.078 336 V HA 0.511 4.630 4.120 -0.001 0.000 0.311 336 V C -0.949 175.139 176.094 -0.009 0.000 1.138 336 V CA -1.251 61.088 62.300 0.065 0.000 1.007 336 V CB 1.908 33.650 31.823 -0.135 0.000 1.045 336 V HN 0.824 nan 8.190 nan 0.000 0.432 337 N N 1.696 120.457 118.700 0.103 0.000 2.420 337 N HA 0.108 4.848 4.740 -0.001 0.000 0.262 337 N C 0.399 175.860 175.510 -0.080 0.000 1.144 337 N CA 0.144 53.200 53.050 0.010 0.000 0.952 337 N CB 0.284 38.778 38.487 0.012 0.000 1.081 337 N HN 0.954 nan 8.380 nan 0.000 0.480 338 H N 3.103 122.084 119.070 -0.148 0.000 2.566 338 H HA 0.057 4.612 4.556 -0.001 0.000 0.280 338 H C -0.382 174.881 175.328 -0.108 0.000 1.042 338 H CA 0.066 56.019 56.048 -0.158 0.000 1.168 338 H CB -0.245 29.423 29.762 -0.157 0.000 1.340 338 H HN 0.631 nan 8.280 nan 0.000 0.597 339 N N 0.862 119.572 118.700 0.016 0.000 2.402 339 N HA 0.011 4.750 4.740 -0.001 0.000 0.252 339 N C 1.150 176.587 175.510 -0.122 0.000 1.118 339 N CA -0.265 52.769 53.050 -0.026 0.000 0.945 339 N CB 0.483 38.951 38.487 -0.031 0.000 1.147 339 N HN 0.224 nan 8.380 nan 0.000 0.495 340 L N 3.739 124.864 121.223 -0.163 0.000 2.201 340 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 340 L C 1.742 178.481 176.870 -0.219 0.000 1.105 340 L CA 0.756 55.453 54.840 -0.240 0.000 0.775 340 L CB -0.241 41.668 42.059 -0.249 0.000 0.913 340 L HN 0.723 nan 8.230 nan 0.000 0.440 341 I N -0.291 120.133 120.570 -0.245 0.000 2.226 341 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 341 I C 2.371 178.361 176.117 -0.211 0.000 1.100 341 I CA 1.336 62.421 61.300 -0.359 0.000 1.374 341 I CB -0.346 37.436 38.000 -0.364 0.000 1.057 341 I HN 0.264 nan 8.210 nan 0.000 0.413 342 E N 1.183 121.287 120.200 -0.161 0.000 2.110 342 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 342 E C 2.395 178.897 176.600 -0.163 0.000 0.988 342 E CA 1.227 57.542 56.400 -0.142 0.000 0.804 342 E CB -0.205 29.423 29.700 -0.120 0.000 0.745 342 E HN 0.525 nan 8.360 nan 0.000 0.458 343 A N 0.833 123.551 122.820 -0.170 0.000 1.883 343 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 343 A C 2.409 179.913 177.584 -0.133 0.000 1.186 343 A CA 1.563 53.493 52.037 -0.177 0.000 0.624 343 A CB -0.387 18.496 19.000 -0.196 0.000 0.822 343 A HN 0.131 nan 8.150 nan 0.000 0.444 344 V N -1.688 118.178 119.914 -0.079 0.000 2.690 344 V HA -0.045 4.074 4.120 -0.001 0.000 0.240 344 V C 2.146 178.289 176.094 0.082 0.000 1.078 344 V CA 1.256 63.559 62.300 0.006 0.000 1.102 344 V CB -0.986 30.867 31.823 0.051 0.000 0.800 344 V HN 0.683 nan 8.190 nan 0.000 0.479 345 H N 0.194 119.200 119.070 -0.107 0.000 2.403 345 H HA 0.017 4.572 4.556 -0.001 0.000 0.298 345 H C 1.879 177.127 175.328 -0.132 0.000 1.059 345 H CA 0.934 56.921 56.048 -0.102 0.000 1.363 345 H CB 0.380 30.087 29.762 -0.091 0.000 1.410 345 H HN 0.229 nan 8.280 nan 0.000 0.528 346 K N -0.431 119.954 120.400 -0.025 0.000 2.323 346 K HA 0.098 4.417 4.320 -0.001 0.000 0.197 346 K C 1.293 177.815 176.600 -0.130 0.000 1.043 346 K CA 0.841 57.052 56.287 -0.126 0.000 0.997 346 K CB 1.163 33.576 32.500 -0.146 0.000 0.807 346 K HN 0.476 nan 8.250 nan 0.000 0.497 347 G N 0.550 109.262 108.800 -0.146 0.000 2.198 347 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.156 347 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.156 347 G C 0.251 174.946 174.900 -0.343 0.000 1.012 347 G CA -0.064 44.929 45.100 -0.178 0.000 0.692 347 G HN 0.302 nan 8.290 nan 0.000 0.492 348 A N 1.156 123.715 122.820 -0.435 0.000 3.118 348 A HA 0.658 4.978 4.320 -0.001 0.000 0.256 348 A C 0.555 177.780 177.584 -0.598 0.000 1.667 348 A CA 0.906 52.420 52.037 -0.871 0.000 1.338 348 A CB -0.262 18.343 19.000 -0.659 0.000 1.127 348 A HN 0.541 nan 8.150 nan 0.000 0.634 349 T N 0.876 115.226 114.554 -0.340 0.000 2.879 349 T HA 0.650 4.999 4.350 -0.001 0.000 0.290 349 T C -0.169 174.663 174.700 0.220 0.000 0.993 349 T CA 0.038 62.176 62.100 0.064 0.000 0.975 349 T CB 1.570 70.433 68.868 -0.007 0.000 0.981 349 T HN 0.719 nan 8.240 nan 0.000 0.439 350 A N 2.911 125.980 122.820 0.414 0.000 2.384 350 A HA 0.833 5.153 4.320 -0.001 0.000 0.312 350 A C -1.030 176.693 177.584 0.232 0.000 1.113 350 A CA -0.753 51.399 52.037 0.191 0.000 0.779 350 A CB 1.011 20.070 19.000 0.099 0.000 1.307 350 A HN 0.971 nan 8.150 nan 0.000 0.436 351 H N -0.833 118.286 119.070 0.083 0.000 2.569 351 H HA 0.600 5.156 4.556 -0.001 0.000 0.357 351 H C -1.121 174.251 175.328 0.074 0.000 1.153 351 H CA -1.058 55.047 56.048 0.095 0.000 1.193 351 H CB 2.095 31.898 29.762 0.069 0.000 1.602 351 H HN 0.393 nan 8.280 nan 0.000 0.523 352 V N 3.457 123.538 119.914 0.278 0.000 2.487 352 V HA 0.159 4.278 4.120 -0.001 0.000 0.298 352 V C -0.700 175.501 176.094 0.179 0.000 1.028 352 V CA -0.772 61.638 62.300 0.184 0.000 0.860 352 V CB 1.810 33.769 31.823 0.227 0.000 0.991 352 V HN 0.391 nan 8.190 nan 0.000 0.427 353 L N 6.579 127.856 121.223 0.090 0.000 2.287 353 L HA 0.724 5.063 4.340 -0.001 0.000 0.287 353 L C -0.580 176.308 176.870 0.031 0.000 1.022 353 L CA 0.081 54.975 54.840 0.089 0.000 0.814 353 L CB 1.558 43.662 42.059 0.075 0.000 1.217 353 L HN 0.470 nan 8.230 nan 0.000 0.420 354 V N 5.089 125.046 119.914 0.071 0.000 2.409 354 V HA 0.443 4.563 4.120 -0.001 0.000 0.291 354 V C 0.030 176.171 176.094 0.078 0.000 1.020 354 V CA -0.759 61.535 62.300 -0.011 0.000 0.848 354 V CB 1.408 33.177 31.823 -0.091 0.000 0.990 354 V HN 0.748 nan 8.190 nan 0.000 0.430 355 E N 2.541 122.771 120.200 0.050 0.000 2.349 355 E HA 0.716 5.066 4.350 -0.001 0.000 0.262 355 E C 0.504 177.162 176.600 0.095 0.000 1.088 355 E CA 0.258 56.704 56.400 0.076 0.000 0.899 355 E CB 1.696 31.431 29.700 0.058 0.000 1.044 355 E HN 1.003 nan 8.360 nan 0.000 0.420 356 G N 1.233 110.097 108.800 0.107 0.000 2.346 356 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.294 356 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.294 356 G C -1.447 173.536 174.900 0.139 0.000 1.294 356 G CA -0.990 44.177 45.100 0.112 0.000 0.962 356 G HN 0.440 nan 8.290 nan 0.000 0.508 357 E N -0.174 120.105 120.200 0.132 0.000 2.191 357 E HA 0.384 4.734 4.350 -0.001 0.000 0.278 357 E C -0.238 176.481 176.600 0.199 0.000 0.972 357 E CA -0.752 55.743 56.400 0.158 0.000 0.804 357 E CB 1.641 31.408 29.700 0.113 0.000 1.110 357 E HN 0.527 nan 8.360 nan 0.000 0.394 358 W N 3.465 124.805 121.300 0.066 0.000 2.181 358 W HA 0.065 4.724 4.660 -0.001 0.000 0.335 358 W C -0.564 175.993 176.519 0.064 0.000 1.310 358 W CA 0.252 57.639 57.345 0.070 0.000 1.226 358 W CB 0.944 30.438 29.460 0.056 0.000 1.155 358 W HN 0.471 nan 8.180 nan 0.000 0.565 359 D N 4.565 124.585 120.400 -0.634 0.000 2.460 359 D HA 0.089 4.728 4.640 -0.001 0.000 0.232 359 D C 0.753 176.767 176.300 -0.478 0.000 1.079 359 D CA -0.219 53.547 54.000 -0.391 0.000 0.864 359 D CB 0.447 41.080 40.800 -0.278 0.000 1.048 359 D HN 0.278 nan 8.370 nan 0.000 0.523 360 N N 2.616 121.279 118.700 -0.062 0.000 2.453 360 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 360 N C 0.929 176.469 175.510 0.051 0.000 1.041 360 N CA 0.499 53.633 53.050 0.140 0.000 0.900 360 N CB 0.230 38.861 38.487 0.241 0.000 0.961 360 N HN 0.554 nan 8.380 nan 0.000 0.443 361 D N 0.403 120.794 120.400 -0.015 0.000 2.178 361 D HA -0.003 4.636 4.640 -0.001 0.000 0.202 361 D C 2.039 178.322 176.300 -0.028 0.000 0.974 361 D CA 0.536 54.531 54.000 -0.010 0.000 0.841 361 D CB 0.129 40.919 40.800 -0.017 0.000 0.953 361 D HN 0.158 nan 8.370 nan 0.000 0.478 362 L N -0.997 120.170 121.223 -0.093 0.000 2.095 362 L HA 0.119 4.459 4.340 -0.001 0.000 0.204 362 L C 1.041 177.890 176.870 -0.035 0.000 1.080 362 L CA 0.461 55.247 54.840 -0.090 0.000 0.759 362 L CB 0.009 41.966 42.059 -0.171 0.000 0.914 362 L HN 0.160 nan 8.230 nan 0.000 0.439 363 M N -0.720 118.868 119.600 -0.021 0.000 2.373 363 M HA 0.283 4.762 4.480 -0.001 0.000 0.290 363 M C -1.863 174.670 176.300 0.387 0.000 1.143 363 M CA -0.377 55.027 55.300 0.174 0.000 0.949 363 M CB 2.465 35.215 32.600 0.250 0.000 1.756 363 M HN -0.095 nan 8.290 nan 0.000 0.494 364 E N 2.899 123.277 120.200 0.296 0.000 2.335 364 E HA 0.236 4.585 4.350 -0.001 0.000 0.280 364 E C -1.886 174.807 176.600 0.155 0.000 0.918 364 E CA -0.518 56.049 56.400 0.278 0.000 0.765 364 E CB 2.409 32.232 29.700 0.204 0.000 1.218 364 E HN 0.752 nan 8.360 nan 0.000 0.425 365 Q N 4.199 124.055 119.800 0.093 0.000 2.369 365 Q HA 0.159 4.498 4.340 -0.001 0.000 0.247 365 Q C 0.181 176.202 176.000 0.036 0.000 1.083 365 Q CA -0.197 55.631 55.803 0.041 0.000 0.905 365 Q CB 0.966 29.698 28.738 -0.011 0.000 1.305 365 Q HN 0.608 nan 8.270 nan 0.000 0.465 366 V N 3.797 123.736 119.914 0.042 0.000 2.379 366 V HA -0.073 4.046 4.120 -0.001 0.000 0.245 366 V C 0.478 176.585 176.094 0.022 0.000 1.044 366 V CA 0.987 63.309 62.300 0.036 0.000 1.036 366 V CB 0.480 32.326 31.823 0.038 0.000 0.664 366 V HN 0.524 nan 8.190 nan 0.000 0.453 367 V N 0.283 120.206 119.914 0.017 0.000 2.482 367 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 367 V C 0.110 176.205 176.094 0.002 0.000 1.026 367 V CA -0.827 61.478 62.300 0.009 0.000 0.856 367 V CB 1.133 32.961 31.823 0.009 0.000 1.001 367 V HN 0.297 nan 8.190 nan 0.000 0.424 368 A N 6.861 129.678 122.820 -0.005 0.000 2.466 368 A HA 0.550 4.869 4.320 -0.001 0.000 0.238 368 A C -2.122 175.456 177.584 -0.009 0.000 1.074 368 A CA -0.790 51.240 52.037 -0.012 0.000 0.774 368 A CB -0.456 18.533 19.000 -0.019 0.000 1.015 368 A HN 0.691 nan 8.150 nan 0.000 0.498 369 P HA 0.147 nan 4.420 nan 0.000 0.259 369 P C -0.543 176.752 177.300 -0.008 0.000 1.163 369 P CA 0.619 63.713 63.100 -0.009 0.000 0.760 369 P CB 0.292 31.985 31.700 -0.013 0.000 0.762 370 V N 3.089 123.000 119.914 -0.005 0.000 3.147 370 V HA 0.738 4.857 4.120 -0.001 0.000 0.306 370 V C 0.448 176.541 176.094 -0.003 0.000 1.209 370 V CA -0.393 61.905 62.300 -0.004 0.000 1.023 370 V CB 2.271 34.092 31.823 -0.003 0.000 1.059 370 V HN 0.686 nan 8.190 nan 0.000 0.435 371 G N 0.000 108.798 108.800 -0.003 0.000 5.446 371 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 371 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 371 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925