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 3f9c_1_B DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TTN 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.612 174.700 -0.147 0.000 1.109 54 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 54 T CB 0.000 68.791 68.868 -0.128 0.000 0.612 55 K N -0.132 120.158 120.400 -0.185 0.000 2.358 55 K HA 0.399 4.717 4.320 -0.004 0.000 0.197 55 K C 0.203 176.621 176.600 -0.303 0.000 1.025 55 K CA -0.028 56.160 56.287 -0.165 0.000 1.104 55 K CB 0.117 32.574 32.500 -0.071 0.000 0.855 55 K HN 0.485 nan 8.250 nan 0.000 0.531 56 I N 4.644 124.930 120.570 -0.473 0.000 2.352 56 I HA 0.098 4.266 4.170 -0.004 0.000 0.290 56 I C -2.113 173.623 176.117 -0.635 0.000 1.036 56 I CA -2.386 58.448 61.300 -0.777 0.000 1.336 56 I CB 0.872 38.441 38.000 -0.718 0.000 1.407 56 I HN -0.150 nan 8.210 nan 0.000 0.497 57 P HA 0.129 nan 4.420 nan 0.000 0.271 57 P C -0.813 176.279 177.300 -0.347 0.000 1.216 57 P CA -0.419 62.406 63.100 -0.459 0.000 0.771 57 P CB 0.478 31.911 31.700 -0.445 0.000 0.864 58 R N 1.500 121.857 120.500 -0.239 0.000 2.758 58 R HA 0.297 4.635 4.340 -0.004 0.000 0.263 58 R C 1.406 177.600 176.300 -0.177 0.000 1.010 58 R CA 0.405 56.395 56.100 -0.183 0.000 1.114 58 R CB -0.732 29.493 30.300 -0.126 0.000 0.985 58 R HN 0.567 nan 8.270 nan 0.000 0.439 59 G N 0.492 109.196 108.800 -0.159 0.000 2.559 59 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.235 59 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.235 59 G C -0.094 174.728 174.900 -0.130 0.000 1.266 59 G CA -0.460 44.548 45.100 -0.153 0.000 0.847 59 G HN 0.788 nan 8.290 nan 0.000 0.583 60 N N 0.117 118.741 118.700 -0.127 0.000 2.325 60 N HA 0.122 4.860 4.740 -0.004 0.000 0.182 60 N C 1.445 176.885 175.510 -0.117 0.000 1.088 60 N CA 0.072 53.083 53.050 -0.065 0.000 0.879 60 N CB 0.441 38.944 38.487 0.027 0.000 0.983 60 N HN 0.585 nan 8.380 nan 0.000 0.471 61 G N 1.142 109.680 108.800 -0.437 0.000 2.621 61 G HA2 0.142 4.100 3.960 -0.004 0.000 0.271 61 G HA3 0.142 4.100 3.960 -0.004 0.000 0.271 61 G C -1.529 173.302 174.900 -0.115 0.000 1.236 61 G CA -0.791 44.040 45.100 -0.447 0.000 0.958 61 G HN -0.032 nan 8.290 nan 0.000 0.512 62 P HA 0.030 nan 4.420 nan 0.000 0.236 62 P C -0.404 176.830 177.300 -0.109 0.000 1.177 62 P CA 0.465 63.521 63.100 -0.073 0.000 0.773 62 P CB 0.163 31.792 31.700 -0.119 0.000 0.878 63 Y N 0.333 120.628 120.300 -0.009 0.000 2.299 63 Y HA 0.218 4.765 4.550 -0.004 0.000 0.326 63 Y C 1.394 177.275 175.900 -0.032 0.000 1.164 63 Y CA -0.343 57.759 58.100 0.002 0.000 1.234 63 Y CB 0.614 39.085 38.460 0.018 0.000 1.219 63 Y HN -0.233 nan 8.280 nan 0.000 0.497 64 S N 1.825 117.617 115.700 0.154 0.000 2.562 64 S HA 0.257 4.725 4.470 -0.004 0.000 0.281 64 S C -0.490 174.128 174.600 0.030 0.000 1.333 64 S CA -0.675 57.567 58.200 0.070 0.000 1.052 64 S CB 0.303 63.543 63.200 0.066 0.000 0.884 64 S HN 0.370 nan 8.310 nan 0.000 0.506 65 V N 3.250 123.138 119.914 -0.043 0.000 2.370 65 V HA 0.613 4.731 4.120 -0.004 0.000 0.283 65 V C 0.852 176.809 176.094 -0.228 0.000 1.023 65 V CA -0.615 61.602 62.300 -0.138 0.000 0.857 65 V CB 1.175 32.934 31.823 -0.108 0.000 0.985 65 V HN 0.931 nan 8.190 nan 0.000 0.443 66 G N 2.111 110.572 108.800 -0.565 0.000 2.462 66 G HA2 0.559 4.517 3.960 -0.004 0.000 0.319 66 G HA3 0.559 4.517 3.960 -0.004 0.000 0.319 66 G C -1.007 173.314 174.900 -0.964 0.000 1.171 66 G CA -0.467 44.161 45.100 -0.787 0.000 0.920 66 G HN 0.867 nan 8.290 nan 0.000 0.499 67 C N 0.021 119.067 119.300 -0.424 0.000 2.782 67 C HA 0.869 5.327 4.460 -0.004 0.000 0.328 67 C C -0.042 174.821 174.990 -0.213 0.000 1.145 67 C CA -0.146 58.778 59.018 -0.156 0.000 1.358 67 C CB 0.873 28.687 27.740 0.124 0.000 1.841 67 C HN 1.001 nan 8.230 nan 0.000 0.477 68 T N 2.509 116.883 114.554 -0.301 0.000 2.778 68 T HA 0.621 4.969 4.350 -0.004 0.000 0.293 68 T C -2.079 172.453 174.700 -0.280 0.000 1.144 68 T CA -0.163 61.548 62.100 -0.649 0.000 1.010 68 T CB 1.812 70.153 68.868 -0.879 0.000 1.325 68 T HN 0.755 nan 8.240 nan 0.000 0.515 69 D N 1.216 121.528 120.400 -0.146 0.000 2.619 69 D HA 0.614 5.252 4.640 -0.004 0.000 0.241 69 D C -1.399 174.963 176.300 0.104 0.000 1.087 69 D CA -0.251 53.807 54.000 0.097 0.000 0.851 69 D CB 2.142 43.167 40.800 0.375 0.000 1.474 69 D HN 0.373 nan 8.370 nan 0.000 0.478 70 L N 2.089 123.412 121.223 0.167 0.000 2.406 70 L HA 0.579 4.917 4.340 -0.004 0.000 0.272 70 L C -1.589 175.466 176.870 0.309 0.000 0.980 70 L CA -0.378 54.571 54.840 0.181 0.000 0.831 70 L CB 1.664 43.777 42.059 0.091 0.000 1.253 70 L HN 0.400 nan 8.230 nan 0.000 0.406 71 M N 6.125 125.865 119.600 0.234 0.000 2.078 71 M HA 0.498 4.975 4.480 -0.004 0.000 0.320 71 M C -2.138 174.301 176.300 0.231 0.000 0.969 71 M CA -0.508 54.871 55.300 0.131 0.000 0.929 71 M CB 0.971 33.456 32.600 -0.192 0.000 1.504 71 M HN 0.720 nan 8.290 nan 0.000 0.419 72 F N 5.284 125.254 119.950 0.035 0.000 2.689 72 F HA 0.344 4.869 4.527 -0.004 0.000 0.332 72 F C -0.740 175.062 175.800 0.002 0.000 1.209 72 F CA -0.762 57.255 58.000 0.029 0.000 1.028 72 F CB 1.021 40.043 39.000 0.036 0.000 1.291 72 F HN 0.668 nan 8.300 nan 0.000 0.500 73 D N 3.161 123.123 120.400 -0.730 0.000 2.440 73 D HA 0.043 4.681 4.640 -0.004 0.000 0.269 73 D C 1.404 177.565 176.300 -0.233 0.000 1.249 73 D CA 0.111 53.726 54.000 -0.642 0.000 1.055 73 D CB 0.010 40.372 40.800 -0.730 0.000 1.104 73 D HN 0.684 nan 8.370 nan 0.000 0.561 74 H N -2.304 116.741 119.070 -0.042 0.000 2.561 74 H HA -0.001 4.553 4.556 -0.004 0.000 0.278 74 H C 0.265 175.671 175.328 0.129 0.000 1.014 74 H CA 0.777 56.895 56.048 0.117 0.000 1.211 74 H CB -1.001 28.851 29.762 0.150 0.000 1.365 74 H HN 0.443 nan 8.280 nan 0.000 0.594 75 T N 0.039 114.373 114.554 -0.367 0.000 2.847 75 T HA 0.023 4.371 4.350 -0.004 0.000 0.279 75 T C 1.321 175.919 174.700 -0.169 0.000 0.984 75 T CA -0.405 61.589 62.100 -0.178 0.000 0.988 75 T CB 1.241 69.942 68.868 -0.278 0.000 1.040 75 T HN 0.387 nan 8.240 nan 0.000 0.528 76 N N 0.145 118.630 118.700 -0.358 0.000 2.575 76 N HA -0.048 4.689 4.740 -0.004 0.000 0.192 76 N C 0.820 176.164 175.510 -0.278 0.000 1.200 76 N CA 0.328 53.097 53.050 -0.468 0.000 0.897 76 N CB -0.211 37.679 38.487 -0.994 0.000 0.990 76 N HN 0.708 nan 8.380 nan 0.000 0.449 77 K N -0.606 119.656 120.400 -0.229 0.000 2.360 77 K HA 0.195 4.512 4.320 -0.004 0.000 0.196 77 K C 1.091 177.602 176.600 -0.149 0.000 1.049 77 K CA 0.008 56.196 56.287 -0.166 0.000 1.049 77 K CB 0.696 33.104 32.500 -0.153 0.000 0.881 77 K HN 0.177 nan 8.250 nan 0.000 0.542 78 G N 0.678 109.370 108.800 -0.180 0.000 2.653 78 G HA2 0.061 4.018 3.960 -0.004 0.000 0.265 78 G HA3 0.061 4.018 3.960 -0.004 0.000 0.265 78 G C -0.393 174.467 174.900 -0.067 0.000 1.237 78 G CA -0.293 44.709 45.100 -0.165 0.000 0.946 78 G HN -0.044 nan 8.290 nan 0.000 0.522 79 T N 0.541 115.087 114.554 -0.013 0.000 2.845 79 T HA 0.423 4.771 4.350 -0.004 0.000 0.288 79 T C -1.231 173.562 174.700 0.155 0.000 0.980 79 T CA 0.120 62.260 62.100 0.067 0.000 1.071 79 T CB 0.856 69.777 68.868 0.089 0.000 0.941 79 T HN 0.261 nan 8.240 nan 0.000 0.487 80 F N 5.707 125.628 119.950 -0.048 0.000 2.507 80 F HA 0.702 5.227 4.527 -0.004 0.000 0.328 80 F C -1.440 174.333 175.800 -0.045 0.000 1.136 80 F CA -2.170 55.794 58.000 -0.061 0.000 0.930 80 F CB 0.760 39.680 39.000 -0.134 0.000 1.166 80 F HN 0.427 nan 8.300 nan 0.000 0.436 81 L N 3.399 124.675 121.223 0.088 0.000 2.465 81 L HA 0.691 5.029 4.340 -0.004 0.000 0.257 81 L C -1.279 175.498 176.870 -0.155 0.000 0.988 81 L CA -1.114 53.663 54.840 -0.104 0.000 0.827 81 L CB 1.977 44.027 42.059 -0.015 0.000 1.397 81 L HN 0.617 nan 8.230 nan 0.000 0.410 82 R N 1.908 122.282 120.500 -0.211 0.000 2.346 82 R HA 0.685 5.023 4.340 -0.004 0.000 0.311 82 R C -1.507 174.595 176.300 -0.331 0.000 0.983 82 R CA -0.677 55.273 56.100 -0.250 0.000 0.880 82 R CB 1.210 31.340 30.300 -0.283 0.000 1.100 82 R HN 0.814 nan 8.270 nan 0.000 0.453 83 L N 5.882 126.902 121.223 -0.338 0.000 2.282 83 L HA 0.400 4.738 4.340 -0.004 0.000 0.288 83 L C -1.344 175.309 176.870 -0.361 0.000 1.033 83 L CA -0.611 54.078 54.840 -0.252 0.000 0.807 83 L CB 0.997 42.952 42.059 -0.172 0.000 1.209 83 L HN 0.753 nan 8.230 nan 0.000 0.423 84 Y N 4.970 125.311 120.300 0.070 0.000 2.341 84 Y HA 0.520 5.067 4.550 -0.004 0.000 0.337 84 Y C -0.231 175.686 175.900 0.030 0.000 1.014 84 Y CA -0.744 57.331 58.100 -0.042 0.000 1.111 84 Y CB 1.299 39.711 38.460 -0.080 0.000 1.194 84 Y HN 0.453 nan 8.280 nan 0.000 0.462 85 Y N 0.190 120.503 120.300 0.022 0.000 2.581 85 Y HA 0.705 5.252 4.550 -0.004 0.000 0.337 85 Y C -3.437 172.370 175.900 -0.154 0.000 1.108 85 Y CA -3.888 54.150 58.100 -0.104 0.000 1.033 85 Y CB 1.234 39.628 38.460 -0.111 0.000 1.318 85 Y HN 0.271 nan 8.280 nan 0.000 0.459 86 P HA 0.131 nan 4.420 nan 0.000 0.266 86 P C -0.435 176.896 177.300 0.051 0.000 1.215 86 P CA 0.298 63.258 63.100 -0.234 0.000 0.763 86 P CB 0.810 32.097 31.700 -0.688 0.000 0.806 87 S N 2.330 118.074 115.700 0.073 0.000 2.722 87 S HA 0.369 4.837 4.470 -0.004 0.000 0.292 87 S C 0.905 175.608 174.600 0.171 0.000 1.135 87 S CA -0.245 58.056 58.200 0.167 0.000 1.003 87 S CB 1.897 65.132 63.200 0.058 0.000 1.067 87 S HN 0.263 nan 8.310 nan 0.000 0.546 88 Q N 0.505 120.408 119.800 0.171 0.000 2.141 88 Q HA 0.204 4.542 4.340 -0.004 0.000 0.194 88 Q C -0.501 175.558 176.000 0.100 0.000 0.975 88 Q CA 1.117 57.000 55.803 0.132 0.000 0.834 88 Q CB -0.341 28.467 28.738 0.118 0.000 0.916 88 Q HN 0.819 nan 8.270 nan 0.000 0.484 89 D N 0.820 121.279 120.400 0.098 0.000 2.400 89 D HA 0.091 4.729 4.640 -0.004 0.000 0.238 89 D C -0.530 175.809 176.300 0.065 0.000 1.157 89 D CA 0.645 54.691 54.000 0.078 0.000 0.889 89 D CB 0.325 41.175 40.800 0.084 0.000 1.199 89 D HN 0.336 nan 8.370 nan 0.000 0.436 90 N N 0.820 119.551 118.700 0.053 0.000 2.969 90 N HA 0.052 4.790 4.740 -0.004 0.000 0.230 90 N C -1.251 174.281 175.510 0.038 0.000 1.397 90 N CA -0.245 52.830 53.050 0.042 0.000 0.762 90 N CB 0.605 39.110 38.487 0.031 0.000 1.495 90 N HN 0.172 nan 8.380 nan 0.000 0.583 91 D N 1.965 122.392 120.400 0.045 0.000 2.500 91 D HA 0.098 4.736 4.640 -0.004 0.000 0.217 91 D C -0.045 176.280 176.300 0.042 0.000 1.159 91 D CA 0.196 54.220 54.000 0.040 0.000 0.828 91 D CB 1.020 41.845 40.800 0.043 0.000 1.039 91 D HN 0.589 nan 8.370 nan 0.000 0.512 92 R N 0.096 120.624 120.500 0.048 0.000 2.604 92 R HA 0.435 4.773 4.340 -0.004 0.000 0.261 92 R C -1.745 174.588 176.300 0.055 0.000 1.080 92 R CA -0.675 55.459 56.100 0.057 0.000 0.917 92 R CB 0.543 30.894 30.300 0.085 0.000 1.252 92 R HN -0.157 nan 8.270 nan 0.000 0.456 93 L N 2.917 124.166 121.223 0.043 0.000 2.678 93 L HA 0.297 4.634 4.340 -0.004 0.000 0.250 93 L C -0.554 176.342 176.870 0.043 0.000 1.455 93 L CA -0.468 54.393 54.840 0.034 0.000 0.823 93 L CB 1.072 43.129 42.059 -0.003 0.000 1.107 93 L HN 0.729 nan 8.230 nan 0.000 0.514 94 D N -1.665 118.786 120.400 0.085 0.000 2.755 94 D HA 0.081 4.719 4.640 -0.004 0.000 0.257 94 D C 0.138 176.458 176.300 0.034 0.000 1.291 94 D CA -0.301 53.738 54.000 0.065 0.000 0.836 94 D CB 0.354 41.208 40.800 0.090 0.000 1.059 94 D HN -0.031 nan 8.370 nan 0.000 0.486 95 T N 1.267 115.847 114.554 0.044 0.000 2.771 95 T HA 0.251 4.599 4.350 -0.004 0.000 0.291 95 T C -0.012 174.639 174.700 -0.083 0.000 0.954 95 T CA -0.603 61.483 62.100 -0.024 0.000 1.045 95 T CB 1.173 70.150 68.868 0.181 0.000 0.917 95 T HN 0.098 nan 8.240 nan 0.000 0.484 96 L N 4.400 125.480 121.223 -0.238 0.000 2.418 96 L HA 0.223 4.561 4.340 -0.004 0.000 0.274 96 L C 0.683 177.575 176.870 0.038 0.000 1.135 96 L CA -0.266 54.520 54.840 -0.089 0.000 0.870 96 L CB 0.361 42.327 42.059 -0.155 0.000 1.154 96 L HN 0.821 nan 8.230 nan 0.000 0.462 97 W N 6.368 127.627 121.300 -0.068 0.000 2.355 97 W HA -0.003 4.655 4.660 -0.004 0.000 0.309 97 W C 0.434 176.924 176.519 -0.047 0.000 1.206 97 W CA 0.835 58.140 57.345 -0.066 0.000 1.284 97 W CB 0.015 29.424 29.460 -0.084 0.000 1.145 97 W HN 0.360 nan 8.180 nan 0.000 0.502 98 I N 2.283 122.766 120.570 -0.144 0.000 2.495 98 I HA 0.156 4.324 4.170 -0.004 0.000 0.277 98 I C -1.571 174.507 176.117 -0.064 0.000 1.045 98 I CA -1.705 59.410 61.300 -0.307 0.000 1.135 98 I CB 1.811 39.478 38.000 -0.554 0.000 1.241 98 I HN -0.224 nan 8.210 nan 0.000 0.469 99 P HA 0.074 nan 4.420 nan 0.000 0.245 99 P C -0.444 176.939 177.300 0.137 0.000 1.212 99 P CA 0.647 63.786 63.100 0.065 0.000 0.774 99 P CB 0.214 31.950 31.700 0.060 0.000 0.999 100 N N -0.186 118.618 118.700 0.172 0.000 2.331 100 N HA 0.069 4.807 4.740 -0.004 0.000 0.280 100 N C 0.893 176.314 175.510 -0.149 0.000 1.155 100 N CA -0.569 52.494 53.050 0.022 0.000 0.822 100 N CB 2.026 40.529 38.487 0.026 0.000 1.619 100 N HN -0.073 nan 8.380 nan 0.000 0.476 101 K N 0.302 120.515 120.400 -0.313 0.000 2.147 101 K HA -0.095 4.223 4.320 -0.004 0.000 0.205 101 K C 0.463 176.510 176.600 -0.922 0.000 1.049 101 K CA 1.551 57.578 56.287 -0.432 0.000 0.936 101 K CB 0.091 32.241 32.500 -0.584 0.000 0.722 101 K HN 0.355 nan 8.250 nan 0.000 0.446 102 E N 0.394 119.799 120.200 -1.325 0.000 2.274 102 E HA -0.093 4.255 4.350 -0.004 0.000 0.194 102 E C 1.477 177.585 176.600 -0.819 0.000 0.996 102 E CA 0.911 56.448 56.400 -1.439 0.000 0.840 102 E CB -0.221 27.976 29.700 -2.505 0.000 0.772 102 E HN 0.388 nan 8.360 nan 0.000 0.491 103 Y N -0.742 119.130 120.300 -0.715 0.000 2.181 103 Y HA -0.168 4.379 4.550 -0.004 0.000 0.288 103 Y C 1.699 177.351 175.900 -0.413 0.000 1.146 103 Y CA 0.962 58.646 58.100 -0.693 0.000 1.164 103 Y CB -0.506 37.237 38.460 -1.196 0.000 0.982 103 Y HN 0.077 nan 8.280 nan 0.000 0.515 104 F N -2.103 117.857 119.950 0.017 0.000 2.171 104 F HA -0.248 4.277 4.527 -0.003 0.000 0.300 104 F C 1.845 177.773 175.800 0.214 0.000 1.090 104 F CA 0.759 58.837 58.000 0.130 0.000 1.293 104 F CB -1.075 37.995 39.000 0.117 0.000 1.013 104 F HN 0.083 nan 8.300 nan 0.000 0.486 105 W N 0.649 122.038 121.300 0.148 0.000 2.354 105 W HA -0.008 4.650 4.660 -0.003 0.000 0.315 105 W C 2.663 179.176 176.519 -0.009 0.000 1.206 105 W CA 1.102 58.475 57.345 0.047 0.000 1.290 105 W CB -1.732 27.739 29.460 0.018 0.000 1.152 105 W HN 0.064 nan 8.180 nan 0.000 0.489 106 G N 0.468 109.462 108.800 0.323 0.000 2.440 106 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.218 106 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.218 106 G C 1.721 176.783 174.900 0.271 0.000 1.154 106 G CA 1.112 46.422 45.100 0.349 0.000 0.767 106 G HN 0.194 nan 8.290 nan 0.000 0.552 107 L N 0.594 121.973 121.223 0.261 0.000 2.017 107 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 107 L C 3.180 180.171 176.870 0.201 0.000 1.073 107 L CA 1.506 56.503 54.840 0.261 0.000 0.745 107 L CB -0.396 41.812 42.059 0.248 0.000 0.894 107 L HN 0.398 nan 8.230 nan 0.000 0.432 108 S N -0.161 115.610 115.700 0.119 0.000 2.382 108 S HA -0.202 4.266 4.470 -0.004 0.000 0.228 108 S C 1.962 176.478 174.600 -0.140 0.000 1.027 108 S CA 1.252 59.425 58.200 -0.045 0.000 0.991 108 S CB -0.114 63.016 63.200 -0.116 0.000 0.823 108 S HN 0.339 nan 8.310 nan 0.000 0.469 109 K N -0.184 120.147 120.400 -0.115 0.000 2.147 109 K HA -0.090 4.227 4.320 -0.004 0.000 0.205 109 K C 1.816 178.426 176.600 0.017 0.000 1.049 109 K CA 1.484 57.697 56.287 -0.123 0.000 0.936 109 K CB -0.413 32.024 32.500 -0.104 0.000 0.722 109 K HN 0.582 nan 8.250 nan 0.000 0.446 110 F N 1.780 121.716 119.950 -0.023 0.000 2.293 110 F HA -0.003 4.522 4.527 -0.003 0.000 0.297 110 F C 1.653 177.427 175.800 -0.044 0.000 1.089 110 F CA 0.810 58.811 58.000 0.001 0.000 1.377 110 F CB -0.059 38.971 39.000 0.051 0.000 1.051 110 F HN -0.163 nan 8.300 nan 0.000 0.511 111 L N 0.161 121.250 121.223 -0.224 0.000 2.217 111 L HA 0.128 4.465 4.340 -0.004 0.000 0.211 111 L C 1.874 178.581 176.870 -0.271 0.000 1.107 111 L CA 0.947 55.601 54.840 -0.310 0.000 0.783 111 L CB -1.001 40.957 42.059 -0.169 0.000 0.919 111 L HN 0.427 nan 8.230 nan 0.000 0.442 112 G N 0.211 108.876 108.800 -0.225 0.000 2.131 112 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.223 112 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.223 112 G C 0.331 175.114 174.900 -0.195 0.000 0.990 112 G CA 0.269 45.253 45.100 -0.192 0.000 0.671 112 G HN 0.389 nan 8.290 nan 0.000 0.521 113 T N -2.140 112.248 114.554 -0.277 0.000 2.864 113 T HA 0.786 5.134 4.350 -0.004 0.000 0.276 113 T C 0.526 174.913 174.700 -0.520 0.000 1.006 113 T CA 0.184 62.039 62.100 -0.408 0.000 0.970 113 T CB 1.259 69.754 68.868 -0.622 0.000 1.420 113 T HN 0.770 nan 8.240 nan 0.000 0.601 114 H N -2.098 116.769 119.070 -0.339 0.000 3.164 114 H HA 0.541 5.095 4.556 -0.004 0.000 0.252 114 H C 0.009 174.940 175.328 -0.663 0.000 1.619 114 H CA -1.243 54.473 56.048 -0.553 0.000 1.642 114 H CB 0.118 29.759 29.762 -0.201 0.000 1.612 114 H HN 0.649 nan 8.280 nan 0.000 0.951 115 W N -0.498 120.859 121.300 0.095 0.000 3.139 115 W HA 0.220 4.878 4.660 -0.004 0.000 0.260 115 W C 1.649 178.209 176.519 0.069 0.000 1.312 115 W CA -0.170 57.157 57.345 -0.029 0.000 1.606 115 W CB 0.256 29.621 29.460 -0.158 0.000 1.118 115 W HN 0.361 nan 8.180 nan 0.000 0.675 116 L N 0.482 121.940 121.223 0.392 0.000 2.168 116 L HA -0.024 4.314 4.340 -0.004 0.000 0.203 116 L C 2.078 179.084 176.870 0.227 0.000 1.078 116 L CA 1.340 56.370 54.840 0.317 0.000 0.780 116 L CB -0.486 41.730 42.059 0.261 0.000 0.939 116 L HN 0.066 nan 8.230 nan 0.000 0.451 117 M N 0.672 120.330 119.600 0.097 0.000 2.108 117 M HA -0.115 4.363 4.480 -0.004 0.000 0.261 117 M C 2.018 178.340 176.300 0.037 0.000 1.066 117 M CA 2.084 57.332 55.300 -0.086 0.000 1.107 117 M CB -1.112 31.246 32.600 -0.403 0.000 1.356 117 M HN 0.237 nan 8.290 nan 0.000 0.406 118 G N -0.057 108.787 108.800 0.074 0.000 2.476 118 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.218 118 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.218 118 G C 1.500 176.553 174.900 0.256 0.000 1.164 118 G CA 1.252 46.500 45.100 0.248 0.000 0.768 118 G HN 0.512 nan 8.290 nan 0.000 0.560 119 N N 0.558 119.381 118.700 0.205 0.000 2.171 119 N HA -0.004 4.734 4.740 -0.004 0.000 0.184 119 N C 2.338 177.867 175.510 0.032 0.000 1.021 119 N CA 0.711 53.847 53.050 0.144 0.000 0.854 119 N CB -0.171 38.406 38.487 0.150 0.000 0.994 119 N HN 0.340 nan 8.380 nan 0.000 0.426 120 I N 1.429 122.022 120.570 0.038 0.000 2.118 120 I HA -0.287 3.880 4.170 -0.004 0.000 0.241 120 I C 2.194 178.271 176.117 -0.067 0.000 1.070 120 I CA 1.138 62.432 61.300 -0.009 0.000 1.327 120 I CB -0.444 37.572 38.000 0.026 0.000 1.034 120 I HN 0.071 nan 8.210 nan 0.000 0.405 121 L N 0.235 121.461 121.223 0.006 0.000 2.042 121 L HA -0.228 4.110 4.340 -0.004 0.000 0.210 121 L C 2.842 179.492 176.870 -0.366 0.000 1.076 121 L CA 1.401 56.289 54.840 0.080 0.000 0.749 121 L CB -0.601 41.672 42.059 0.358 0.000 0.893 121 L HN 0.259 nan 8.230 nan 0.000 0.432 122 R N 0.435 120.564 120.500 -0.619 0.000 2.096 122 R HA -0.160 4.178 4.340 -0.004 0.000 0.235 122 R C 2.317 178.303 176.300 -0.522 0.000 1.127 122 R CA 1.271 56.732 56.100 -1.064 0.000 0.968 122 R CB -0.142 29.871 30.300 -0.479 0.000 0.861 122 R HN 0.308 nan 8.270 nan 0.000 0.440 123 L N 0.483 121.528 121.223 -0.296 0.000 2.056 123 L HA -0.160 4.177 4.340 -0.004 0.000 0.207 123 L C 2.381 179.104 176.870 -0.246 0.000 1.078 123 L CA 1.041 55.761 54.840 -0.199 0.000 0.749 123 L CB -0.261 41.722 42.059 -0.127 0.000 0.901 123 L HN 0.249 nan 8.230 nan 0.000 0.433 124 L N -1.552 119.446 121.223 -0.374 0.000 2.046 124 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 124 L C 1.688 178.164 176.870 -0.656 0.000 1.077 124 L CA 1.479 55.936 54.840 -0.638 0.000 0.747 124 L CB -0.226 41.225 42.059 -1.013 0.000 0.896 124 L HN 0.201 nan 8.230 nan 0.000 0.432 125 F N -2.014 117.926 119.950 -0.016 0.000 2.767 125 F HA 0.281 4.806 4.527 -0.003 0.000 0.323 125 F C 2.008 177.942 175.800 0.224 0.000 1.091 125 F CA 0.006 58.116 58.000 0.184 0.000 1.192 125 F CB -0.482 38.786 39.000 0.448 0.000 1.056 125 F HN -0.148 nan 8.300 nan 0.000 0.571 126 G N -0.330 108.539 108.800 0.115 0.000 2.848 126 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.208 126 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.208 126 G C 1.208 176.225 174.900 0.195 0.000 1.152 126 G CA 0.949 46.176 45.100 0.212 0.000 0.789 126 G HN 0.357 nan 8.290 nan 0.000 0.531 127 S N -1.197 114.596 115.700 0.155 0.000 2.701 127 S HA 0.355 4.823 4.470 -0.004 0.000 0.242 127 S C 0.704 175.386 174.600 0.136 0.000 1.025 127 S CA -0.476 57.792 58.200 0.114 0.000 1.016 127 S CB -0.038 63.196 63.200 0.056 0.000 0.977 127 S HN 0.169 nan 8.310 nan 0.000 0.546 128 M N 4.123 123.862 119.600 0.231 0.000 2.252 128 M HA 0.177 4.655 4.480 -0.004 0.000 0.348 128 M C 0.429 176.848 176.300 0.198 0.000 1.334 128 M CA 0.443 55.879 55.300 0.225 0.000 1.071 128 M CB 0.653 33.481 32.600 0.380 0.000 1.763 128 M HN 0.500 nan 8.290 nan 0.000 0.452 129 T N 1.091 115.689 114.554 0.074 0.000 2.897 129 T HA 0.611 4.959 4.350 -0.004 0.000 0.278 129 T C -0.171 174.504 174.700 -0.042 0.000 0.981 129 T CA -0.855 61.269 62.100 0.040 0.000 0.973 129 T CB 1.761 70.631 68.868 0.004 0.000 1.092 129 T HN 0.701 nan 8.240 nan 0.000 0.543 130 T N 1.144 115.682 114.554 -0.027 0.000 2.893 130 T HA 0.543 4.890 4.350 -0.004 0.000 0.293 130 T C -2.775 171.885 174.700 -0.067 0.000 1.027 130 T CA -2.207 59.825 62.100 -0.113 0.000 0.988 130 T CB 1.446 70.267 68.868 -0.078 0.000 1.043 130 T HN 0.493 nan 8.240 nan 0.000 0.461 131 P HA 0.385 nan 4.420 nan 0.000 0.238 131 P C -1.095 176.172 177.300 -0.054 0.000 1.729 131 P CA -0.078 62.965 63.100 -0.094 0.000 1.055 131 P CB -0.607 31.006 31.700 -0.145 0.000 1.980 132 A N 1.798 124.625 122.820 0.012 0.000 2.449 132 A HA 0.401 4.719 4.320 -0.004 0.000 0.302 132 A C -0.138 177.495 177.584 0.082 0.000 1.048 132 A CA -0.806 51.254 52.037 0.039 0.000 0.708 132 A CB 1.066 20.136 19.000 0.116 0.000 1.274 132 A HN 0.142 nan 8.150 nan 0.000 0.410 133 N N 2.772 121.498 118.700 0.043 0.000 2.406 133 N HA -0.014 4.724 4.740 -0.004 0.000 0.269 133 N C -0.590 175.020 175.510 0.166 0.000 1.210 133 N CA 0.178 53.283 53.050 0.092 0.000 0.966 133 N CB 0.421 38.935 38.487 0.045 0.000 1.293 133 N HN 0.757 nan 8.380 nan 0.000 0.491 134 W N 3.953 125.274 121.300 0.035 0.000 2.505 134 W HA -0.101 4.557 4.660 -0.003 0.000 0.332 134 W C 0.291 176.884 176.519 0.123 0.000 1.434 134 W CA 0.510 57.894 57.345 0.064 0.000 1.320 134 W CB -0.264 29.237 29.460 0.068 0.000 1.363 134 W HN 0.712 nan 8.180 nan 0.000 0.565 135 N N 2.576 121.047 118.700 -0.380 0.000 2.753 135 N HA -0.261 4.477 4.740 -0.004 0.000 0.251 135 N C 0.101 175.732 175.510 0.202 0.000 1.097 135 N CA 0.633 53.575 53.050 -0.180 0.000 0.786 135 N CB -1.001 37.300 38.487 -0.309 0.000 1.137 135 N HN 0.254 nan 8.380 nan 0.000 0.566 136 S N 0.794 116.629 115.700 0.225 0.000 2.549 136 S HA 0.197 4.665 4.470 -0.004 0.000 0.286 136 S C -2.063 172.779 174.600 0.404 0.000 1.314 136 S CA -1.089 57.256 58.200 0.242 0.000 1.062 136 S CB 0.690 63.985 63.200 0.159 0.000 0.865 136 S HN -0.002 nan 8.310 nan 0.000 0.498 137 P HA 0.065 nan 4.420 nan 0.000 0.268 137 P C -0.447 177.045 177.300 0.322 0.000 1.208 137 P CA -0.423 62.777 63.100 0.168 0.000 0.777 137 P CB 0.312 32.038 31.700 0.043 0.000 0.875 138 L N 2.409 123.766 121.223 0.223 0.000 2.456 138 L HA 0.134 4.472 4.340 -0.004 0.000 0.272 138 L C 0.740 177.747 176.870 0.227 0.000 1.189 138 L CA 0.033 55.037 54.840 0.274 0.000 0.846 138 L CB -0.006 42.126 42.059 0.123 0.000 1.111 138 L HN 0.269 nan 8.230 nan 0.000 0.475 139 R N 6.395 127.056 120.500 0.269 0.000 2.399 139 R HA 0.215 4.553 4.340 -0.004 0.000 0.324 139 R C -2.304 174.178 176.300 0.304 0.000 1.030 139 R CA -1.286 54.978 56.100 0.274 0.000 0.984 139 R CB 0.101 30.602 30.300 0.335 0.000 0.961 139 R HN 0.538 nan 8.270 nan 0.000 0.433 140 P HA 0.214 nan 4.420 nan 0.000 0.279 140 P C 0.165 177.524 177.300 0.098 0.000 1.276 140 P CA 0.104 63.280 63.100 0.128 0.000 0.801 140 P CB 0.824 32.566 31.700 0.070 0.000 1.127 141 G N -1.712 107.109 108.800 0.035 0.000 2.175 141 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.244 141 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.244 141 G C -0.050 174.819 174.900 -0.052 0.000 0.982 141 G CA 0.204 45.306 45.100 0.003 0.000 0.641 141 G HN 0.752 nan 8.290 nan 0.000 0.527 142 E N -0.359 119.756 120.200 -0.142 0.000 2.413 142 E HA 0.539 4.887 4.350 -0.004 0.000 0.277 142 E C -0.815 175.453 176.600 -0.552 0.000 0.958 142 E CA -0.887 55.314 56.400 -0.332 0.000 0.779 142 E CB 1.332 30.809 29.700 -0.373 0.000 1.278 142 E HN 0.154 nan 8.360 nan 0.000 0.456 143 K N 1.821 121.938 120.400 -0.470 0.000 2.130 143 K HA 0.373 4.691 4.320 -0.004 0.000 0.268 143 K C -1.355 174.945 176.600 -0.499 0.000 0.983 143 K CA -0.480 55.575 56.287 -0.388 0.000 0.893 143 K CB 0.904 33.303 32.500 -0.168 0.000 1.066 143 K HN 0.284 nan 8.250 nan 0.000 0.450 144 Y N 2.230 122.518 120.300 -0.019 0.000 2.429 144 Y HA 0.270 4.819 4.550 -0.002 0.000 0.342 144 Y C -2.032 173.836 175.900 -0.054 0.000 1.004 144 Y CA -2.910 55.156 58.100 -0.056 0.000 1.075 144 Y CB 0.926 39.360 38.460 -0.043 0.000 1.214 144 Y HN 0.486 nan 8.280 nan 0.000 0.455 145 P HA -0.011 nan 4.420 nan 0.000 0.267 145 P C -0.893 176.515 177.300 0.181 0.000 1.200 145 P CA 0.014 63.119 63.100 0.009 0.000 0.772 145 P CB 1.134 32.659 31.700 -0.292 0.000 0.855 146 L N 4.075 125.440 121.223 0.235 0.000 2.333 146 L HA 0.418 4.756 4.340 -0.004 0.000 0.280 146 L C -0.958 176.116 176.870 0.340 0.000 1.004 146 L CA -0.618 54.382 54.840 0.266 0.000 0.820 146 L CB 1.808 43.962 42.059 0.158 0.000 1.247 146 L HN 0.057 nan 8.230 nan 0.000 0.416 147 V N 5.821 125.943 119.914 0.345 0.000 2.417 147 V HA 0.489 4.607 4.120 -0.004 0.000 0.291 147 V C -0.354 175.901 176.094 0.268 0.000 1.024 147 V CA -0.730 61.746 62.300 0.293 0.000 0.861 147 V CB 1.903 33.853 31.823 0.211 0.000 0.985 147 V HN 0.518 nan 8.190 nan 0.000 0.436 148 V N 5.626 125.704 119.914 0.274 0.000 2.407 148 V HA 0.407 4.525 4.120 -0.004 0.000 0.278 148 V C -0.474 175.690 176.094 0.116 0.000 1.037 148 V CA -0.384 62.041 62.300 0.209 0.000 0.900 148 V CB 1.299 33.281 31.823 0.265 0.000 0.983 148 V HN 0.695 nan 8.190 nan 0.000 0.459 149 F N 3.709 123.649 119.950 -0.016 0.000 2.436 149 F HA 0.580 5.104 4.527 -0.004 0.000 0.340 149 F C 0.435 176.157 175.800 -0.129 0.000 1.113 149 F CA 0.041 57.994 58.000 -0.078 0.000 1.022 149 F CB 1.801 40.778 39.000 -0.040 0.000 1.128 149 F HN 0.443 nan 8.300 nan 0.000 0.466 150 S N 4.624 119.909 115.700 -0.692 0.000 2.433 150 S HA 0.359 4.827 4.470 -0.004 0.000 0.310 150 S C -0.779 173.509 174.600 -0.521 0.000 1.097 150 S CA -0.659 57.286 58.200 -0.424 0.000 1.103 150 S CB -0.070 62.950 63.200 -0.300 0.000 0.992 150 S HN 0.790 nan 8.310 nan 0.000 0.469 151 H N 2.300 121.306 119.070 -0.106 0.000 2.546 151 H HA 0.709 5.262 4.556 -0.004 0.000 0.365 151 H C 0.852 176.207 175.328 0.044 0.000 1.220 151 H CA -0.185 55.829 56.048 -0.058 0.000 1.386 151 H CB -0.034 29.871 29.762 0.238 0.000 1.510 151 H HN 0.573 nan 8.280 nan 0.000 0.591 152 G N 0.388 109.424 108.800 0.392 0.000 2.621 152 G HA2 0.287 4.244 3.960 -0.004 0.000 0.271 152 G HA3 0.287 4.244 3.960 -0.004 0.000 0.271 152 G C -0.581 174.554 174.900 0.392 0.000 1.236 152 G CA -0.740 44.553 45.100 0.323 0.000 0.958 152 G HN 0.779 nan 8.290 nan 0.000 0.512 153 L N 0.123 121.549 121.223 0.338 0.000 2.456 153 L HA 0.428 4.766 4.340 -0.004 0.000 0.272 153 L C 1.613 178.371 176.870 -0.188 0.000 1.189 153 L CA 1.802 56.803 54.840 0.268 0.000 0.846 153 L CB 0.703 42.963 42.059 0.335 0.000 1.111 153 L HN 1.347 nan 8.230 nan 0.000 0.475 154 G N 2.586 111.148 108.800 -0.396 0.000 2.196 154 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.268 154 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.268 154 G C 0.433 175.039 174.900 -0.490 0.000 0.975 154 G CA 0.717 45.208 45.100 -1.014 0.000 0.648 154 G HN 1.202 nan 8.290 nan 0.000 0.538 155 A N -0.685 122.004 122.820 -0.218 0.000 2.717 155 A HA 1.093 5.411 4.320 -0.004 0.000 0.262 155 A C -0.012 177.296 177.584 -0.460 0.000 1.483 155 A CA 0.198 52.036 52.037 -0.332 0.000 0.889 155 A CB 0.752 19.717 19.000 -0.058 0.000 1.604 155 A HN 1.616 nan 8.150 nan 0.000 0.523 156 F N -4.371 115.246 119.950 -0.554 0.000 3.052 156 F HA 0.501 5.025 4.527 -0.004 0.000 0.323 156 F C 0.997 176.568 175.800 -0.382 0.000 1.178 156 F CA -0.511 57.056 58.000 -0.721 0.000 0.892 156 F CB 0.914 39.669 39.000 -0.410 0.000 1.416 156 F HN 0.632 nan 8.300 nan 0.000 0.488 157 R N -0.522 119.951 120.500 -0.045 0.000 2.193 157 R HA -0.060 4.278 4.340 -0.004 0.000 0.229 157 R C 0.844 177.155 176.300 0.018 0.000 1.110 157 R CA 2.092 58.188 56.100 -0.006 0.000 0.988 157 R CB -0.938 29.246 30.300 -0.193 0.000 0.871 157 R HN 0.881 nan 8.270 nan 0.000 0.458 158 T N -2.170 112.332 114.554 -0.087 0.000 3.069 158 T HA 0.259 4.607 4.350 -0.004 0.000 0.252 158 T C 1.474 176.118 174.700 -0.092 0.000 1.053 158 T CA -0.290 61.777 62.100 -0.055 0.000 0.964 158 T CB 0.179 68.977 68.868 -0.116 0.000 1.005 158 T HN 0.195 nan 8.240 nan 0.000 0.532 159 L N -0.106 120.959 121.223 -0.263 0.000 2.628 159 L HA 0.357 4.695 4.340 -0.004 0.000 0.229 159 L C 0.071 176.650 176.870 -0.486 0.000 1.137 159 L CA 0.097 54.694 54.840 -0.405 0.000 0.909 159 L CB -0.081 41.515 42.059 -0.773 0.000 1.137 159 L HN 0.318 nan 8.230 nan 0.000 0.470 160 Y N -1.842 118.419 120.300 -0.064 0.000 2.672 160 Y HA 0.089 4.637 4.550 -0.003 0.000 0.272 160 Y C 1.943 177.625 175.900 -0.363 0.000 1.055 160 Y CA -0.278 57.687 58.100 -0.225 0.000 1.151 160 Y CB 0.249 38.450 38.460 -0.433 0.000 1.190 160 Y HN 0.089 nan 8.280 nan 0.000 0.574 161 S N -0.840 114.761 115.700 -0.166 0.000 2.428 161 S HA -0.128 4.340 4.470 -0.004 0.000 0.230 161 S C 2.232 176.528 174.600 -0.507 0.000 1.014 161 S CA 0.769 58.714 58.200 -0.425 0.000 0.957 161 S CB -0.178 62.938 63.200 -0.140 0.000 0.784 161 S HN 0.407 nan 8.310 nan 0.000 0.499 162 A N 2.256 124.860 122.820 -0.359 0.000 1.908 162 A HA 0.062 4.380 4.320 -0.004 0.000 0.218 162 A C 2.212 179.604 177.584 -0.321 0.000 1.181 162 A CA 1.532 53.342 52.037 -0.379 0.000 0.627 162 A CB -0.761 18.035 19.000 -0.340 0.000 0.818 162 A HN 0.599 nan 8.150 nan 0.000 0.445 163 I N -0.882 119.516 120.570 -0.286 0.000 2.277 163 I HA -0.100 4.068 4.170 -0.004 0.000 0.243 163 I C 2.723 178.607 176.117 -0.388 0.000 1.094 163 I CA 1.034 62.171 61.300 -0.273 0.000 1.393 163 I CB -0.825 37.035 38.000 -0.233 0.000 1.078 163 I HN 0.389 nan 8.210 nan 0.000 0.417 164 G N 1.366 109.809 108.800 -0.596 0.000 2.418 164 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.217 164 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.217 164 G C 1.726 176.234 174.900 -0.654 0.000 1.158 164 G CA 0.492 45.179 45.100 -0.688 0.000 0.771 164 G HN 0.266 nan 8.290 nan 0.000 0.545 165 I N 0.593 120.712 120.570 -0.752 0.000 2.252 165 I HA -0.113 4.055 4.170 -0.004 0.000 0.245 165 I C 2.394 178.365 176.117 -0.244 0.000 1.102 165 I CA 1.398 62.433 61.300 -0.440 0.000 1.385 165 I CB -0.127 37.637 38.000 -0.393 0.000 1.064 165 I HN 0.125 nan 8.210 nan 0.000 0.414 166 D N 0.852 121.113 120.400 -0.233 0.000 2.117 166 D HA -0.164 4.474 4.640 -0.004 0.000 0.197 166 D C 2.243 178.551 176.300 0.014 0.000 0.987 166 D CA 1.317 55.247 54.000 -0.116 0.000 0.829 166 D CB -0.007 40.722 40.800 -0.117 0.000 0.961 166 D HN 0.202 nan 8.370 nan 0.000 0.460 167 L N -0.032 121.155 121.223 -0.060 0.000 2.046 167 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 167 L C 2.572 179.563 176.870 0.202 0.000 1.077 167 L CA 1.144 55.976 54.840 -0.014 0.000 0.747 167 L CB -0.510 41.406 42.059 -0.239 0.000 0.896 167 L HN 0.069 nan 8.230 nan 0.000 0.432 168 A N 0.059 122.923 122.820 0.073 0.000 1.898 168 A HA -0.206 4.112 4.320 -0.004 0.000 0.216 168 A C 2.485 180.072 177.584 0.005 0.000 1.181 168 A CA 1.828 53.893 52.037 0.047 0.000 0.620 168 A CB -0.708 18.291 19.000 -0.000 0.000 0.819 168 A HN 0.502 nan 8.150 nan 0.000 0.442 169 S N -1.005 114.697 115.700 0.003 0.000 2.507 169 S HA -0.143 4.325 4.470 -0.004 0.000 0.235 169 S C 1.174 175.822 174.600 0.080 0.000 0.988 169 S CA 1.314 59.522 58.200 0.012 0.000 0.944 169 S CB -0.713 62.421 63.200 -0.110 0.000 0.762 169 S HN 0.725 nan 8.310 nan 0.000 0.526 170 H N 0.441 119.697 119.070 0.309 0.000 2.549 170 H HA 0.446 4.999 4.556 -0.004 0.000 0.279 170 H C 1.375 176.963 175.328 0.433 0.000 1.018 170 H CA 0.198 56.541 56.048 0.492 0.000 1.175 170 H CB 0.442 30.441 29.762 0.395 0.000 1.485 170 H HN 0.529 nan 8.280 nan 0.000 0.543 171 G N 0.150 108.974 108.800 0.040 0.000 2.140 171 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.211 171 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.211 171 G C -0.312 174.492 174.900 -0.160 0.000 1.013 171 G CA -0.518 44.340 45.100 -0.404 0.000 0.705 171 G HN 0.213 nan 8.290 nan 0.000 0.508 172 F N -0.200 119.744 119.950 -0.011 0.000 2.397 172 F HA 0.688 5.213 4.527 -0.003 0.000 0.331 172 F C 1.138 176.923 175.800 -0.025 0.000 1.090 172 F CA -0.963 57.073 58.000 0.061 0.000 1.065 172 F CB 1.133 40.197 39.000 0.107 0.000 1.184 172 F HN -0.034 nan 8.300 nan 0.000 0.499 173 I N 2.953 123.652 120.570 0.215 0.000 2.365 173 I HA 0.266 4.434 4.170 -0.004 0.000 0.291 173 I C -0.853 175.417 176.117 0.256 0.000 1.004 173 I CA -0.622 60.787 61.300 0.182 0.000 1.311 173 I CB 1.132 39.222 38.000 0.149 0.000 1.401 173 I HN 0.146 nan 8.210 nan 0.000 0.491 174 V N 6.265 126.325 119.914 0.243 0.000 2.357 174 V HA 0.462 4.580 4.120 -0.004 0.000 0.284 174 V C 0.379 176.594 176.094 0.201 0.000 1.018 174 V CA -0.662 61.790 62.300 0.253 0.000 0.841 174 V CB 1.323 33.319 31.823 0.289 0.000 0.991 174 V HN 0.820 nan 8.190 nan 0.000 0.437 175 A N 4.409 127.334 122.820 0.174 0.000 2.478 175 A HA 0.754 5.072 4.320 -0.004 0.000 0.327 175 A C 0.595 178.259 177.584 0.133 0.000 1.431 175 A CA -0.236 51.867 52.037 0.110 0.000 1.014 175 A CB 0.150 19.209 19.000 0.099 0.000 1.143 175 A HN 1.184 nan 8.150 nan 0.000 0.532 176 A N 3.135 126.021 122.820 0.110 0.000 2.350 176 A HA 0.524 4.842 4.320 -0.004 0.000 0.293 176 A C 0.183 177.785 177.584 0.030 0.000 1.231 176 A CA -0.187 51.949 52.037 0.164 0.000 0.883 176 A CB -0.079 19.051 19.000 0.216 0.000 1.133 176 A HN 0.735 nan 8.150 nan 0.000 0.533 177 V N 2.872 122.776 119.914 -0.017 0.000 2.649 177 V HA 0.139 4.257 4.120 -0.004 0.000 0.292 177 V C 0.622 176.600 176.094 -0.193 0.000 1.055 177 V CA -0.183 62.016 62.300 -0.170 0.000 1.023 177 V CB 1.402 33.052 31.823 -0.288 0.000 0.992 177 V HN 0.958 nan 8.190 nan 0.000 0.480 178 E N 3.919 124.007 120.200 -0.187 0.000 2.115 178 E HA 0.257 4.605 4.350 -0.004 0.000 0.282 178 E C -0.526 176.075 176.600 0.001 0.000 0.987 178 E CA -0.628 55.749 56.400 -0.038 0.000 0.797 178 E CB 0.439 30.028 29.700 -0.185 0.000 1.086 178 E HN 0.724 nan 8.360 nan 0.000 0.397 179 H N 3.345 122.607 119.070 0.320 0.000 2.629 179 H HA 0.165 4.718 4.556 -0.004 0.000 0.357 179 H C 0.364 175.765 175.328 0.121 0.000 1.121 179 H CA -0.080 56.032 56.048 0.107 0.000 1.406 179 H CB 1.251 30.957 29.762 -0.093 0.000 1.456 179 H HN 0.439 nan 8.280 nan 0.000 0.579 180 R N 0.853 121.455 120.500 0.170 0.000 2.509 180 R HA -0.000 4.338 4.340 -0.004 0.000 0.300 180 R C 0.664 176.989 176.300 0.042 0.000 0.985 180 R CA -0.080 56.065 56.100 0.075 0.000 1.092 180 R CB 0.087 30.381 30.300 -0.011 0.000 1.237 180 R HN 0.637 nan 8.270 nan 0.000 0.546 181 D N 0.382 120.808 120.400 0.044 0.000 2.378 181 D HA -0.127 4.511 4.640 -0.004 0.000 0.227 181 D C -0.030 176.301 176.300 0.052 0.000 1.012 181 D CA 0.071 54.067 54.000 -0.005 0.000 0.905 181 D CB 0.015 40.742 40.800 -0.122 0.000 0.895 181 D HN 0.086 nan 8.370 nan 0.000 0.532 182 R N -1.151 119.409 120.500 0.100 0.000 3.936 182 R HA -0.177 4.161 4.340 -0.004 0.000 0.366 182 R C 1.121 177.540 176.300 0.197 0.000 1.158 182 R CA 0.972 57.161 56.100 0.150 0.000 0.969 182 R CB -2.650 27.731 30.300 0.136 0.000 1.504 182 R HN 0.444 nan 8.270 nan 0.000 0.538 183 S N -1.061 114.754 115.700 0.192 0.000 2.503 183 S HA 0.322 4.790 4.470 -0.004 0.000 0.215 183 S C 1.000 175.765 174.600 0.275 0.000 1.003 183 S CA 0.096 58.448 58.200 0.253 0.000 0.910 183 S CB 0.597 63.902 63.200 0.175 0.000 0.790 183 S HN 0.470 nan 8.310 nan 0.000 0.514 184 A N 1.707 124.714 122.820 0.312 0.000 2.477 184 A HA 0.526 4.843 4.320 -0.004 0.000 0.246 184 A C 1.421 179.153 177.584 0.247 0.000 1.078 184 A CA 0.072 52.278 52.037 0.282 0.000 0.770 184 A CB -0.023 19.155 19.000 0.297 0.000 1.011 184 A HN 0.324 nan 8.150 nan 0.000 0.494 185 S N 0.790 116.626 115.700 0.226 0.000 2.380 185 S HA 0.051 4.519 4.470 -0.004 0.000 0.229 185 S C 0.930 175.739 174.600 0.348 0.000 1.043 185 S CA 1.740 60.105 58.200 0.275 0.000 1.038 185 S CB -0.275 63.107 63.200 0.302 0.000 0.872 185 S HN 1.520 nan 8.310 nan 0.000 0.456 186 A N -0.976 122.027 122.820 0.306 0.000 2.604 186 A HA 0.682 4.999 4.320 -0.004 0.000 0.295 186 A C -0.409 177.340 177.584 0.274 0.000 1.067 186 A CA -0.412 51.734 52.037 0.181 0.000 0.683 186 A CB 1.673 20.660 19.000 -0.022 0.000 1.281 186 A HN 0.092 nan 8.150 nan 0.000 0.407 187 T N -0.609 114.077 114.554 0.220 0.000 2.731 187 T HA 0.797 5.145 4.350 -0.004 0.000 0.300 187 T C -1.731 172.933 174.700 -0.059 0.000 1.283 187 T CA -0.049 62.177 62.100 0.209 0.000 1.005 187 T CB 1.238 70.230 68.868 0.207 0.000 1.420 187 T HN 1.650 nan 8.240 nan 0.000 0.503 188 Y N -0.273 119.771 120.300 -0.426 0.000 2.644 188 Y HA 0.831 5.379 4.550 -0.003 0.000 0.338 188 Y C -1.171 174.410 175.900 -0.531 0.000 1.119 188 Y CA -1.482 56.137 58.100 -0.801 0.000 1.060 188 Y CB 0.926 38.289 38.460 -1.829 0.000 1.294 188 Y HN 0.942 nan 8.280 nan 0.000 0.472 189 Y N -1.218 118.691 120.300 -0.652 0.000 2.896 189 Y HA 0.839 5.387 4.550 -0.004 0.000 0.317 189 Y C -2.278 173.167 175.900 -0.759 0.000 1.444 189 Y CA -2.369 55.337 58.100 -0.657 0.000 1.084 189 Y CB 1.383 39.637 38.460 -0.342 0.000 1.382 189 Y HN 0.481 nan 8.280 nan 0.000 0.471 190 F N 0.653 120.514 119.950 -0.149 0.000 2.520 190 F HA 0.550 5.075 4.527 -0.004 0.000 0.322 190 F C 0.903 176.717 175.800 0.023 0.000 1.103 190 F CA -1.064 56.842 58.000 -0.156 0.000 0.926 190 F CB 2.286 41.271 39.000 -0.025 0.000 1.154 190 F HN 0.499 nan 8.300 nan 0.000 0.453 191 K N 0.292 120.738 120.400 0.078 0.000 2.148 191 K HA -0.070 4.248 4.320 -0.004 0.000 0.204 191 K C -0.566 176.167 176.600 0.222 0.000 1.050 191 K CA 1.533 57.908 56.287 0.146 0.000 0.942 191 K CB -0.009 32.525 32.500 0.056 0.000 0.724 191 K HN 0.870 nan 8.250 nan 0.000 0.446 192 D N -4.224 116.273 120.400 0.161 0.000 2.792 192 D HA -0.023 4.615 4.640 -0.004 0.000 0.335 192 D C 0.153 176.257 176.300 -0.327 0.000 1.353 192 D CA -0.737 53.273 54.000 0.017 0.000 0.839 192 D CB 0.325 41.135 40.800 0.017 0.000 1.396 192 D HN -0.264 nan 8.370 nan 0.000 0.479 193 Q N -0.141 119.403 119.800 -0.425 0.000 2.119 193 Q HA -0.008 4.330 4.340 -0.004 0.000 0.201 193 Q C 1.576 177.411 176.000 -0.276 0.000 0.972 193 Q CA 2.201 57.734 55.803 -0.451 0.000 0.847 193 Q CB -0.268 28.300 28.738 -0.284 0.000 0.903 193 Q HN 0.452 nan 8.270 nan 0.000 0.433 194 S N -0.024 115.575 115.700 -0.169 0.000 2.368 194 S HA -0.132 4.336 4.470 -0.004 0.000 0.224 194 S C 1.906 176.438 174.600 -0.114 0.000 1.029 194 S CA 0.806 58.936 58.200 -0.116 0.000 0.988 194 S CB -0.550 62.610 63.200 -0.067 0.000 0.838 194 S HN 0.590 nan 8.310 nan 0.000 0.462 195 A N 1.886 124.652 122.820 -0.090 0.000 1.873 195 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 195 A C 2.384 179.864 177.584 -0.174 0.000 1.193 195 A CA 2.057 54.073 52.037 -0.035 0.000 0.629 195 A CB -1.292 17.751 19.000 0.072 0.000 0.826 195 A HN 0.547 nan 8.150 nan 0.000 0.447 196 A N -0.492 122.060 122.820 -0.446 0.000 1.902 196 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 196 A C 1.886 179.104 177.584 -0.609 0.000 1.181 196 A CA 1.708 53.114 52.037 -1.052 0.000 0.623 196 A CB -0.563 17.904 19.000 -0.888 0.000 0.818 196 A HN 0.662 nan 8.150 nan 0.000 0.443 197 E N -1.348 118.650 120.200 -0.337 0.000 2.268 197 E HA -0.072 4.276 4.350 -0.004 0.000 0.195 197 E C 1.017 177.533 176.600 -0.140 0.000 0.995 197 E CA 0.709 56.988 56.400 -0.201 0.000 0.836 197 E CB -0.024 29.592 29.700 -0.141 0.000 0.763 197 E HN 0.548 nan 8.360 nan 0.000 0.491 198 I N -0.671 119.822 120.570 -0.129 0.000 3.956 198 I HA 0.155 4.323 4.170 -0.004 0.000 0.333 198 I C 1.018 177.118 176.117 -0.029 0.000 1.302 198 I CA 0.311 61.575 61.300 -0.059 0.000 1.122 198 I CB 0.683 38.663 38.000 -0.035 0.000 1.013 198 I HN 0.115 nan 8.210 nan 0.000 0.405 199 G N 1.584 110.345 108.800 -0.065 0.000 2.221 199 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.265 199 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.265 199 G C 0.179 175.189 174.900 0.183 0.000 1.041 199 G CA 0.528 45.667 45.100 0.065 0.000 0.807 199 G HN 0.458 nan 8.290 nan 0.000 0.502 200 D N 0.609 121.112 120.400 0.172 0.000 2.468 200 D HA 0.387 5.025 4.640 -0.004 0.000 0.218 200 D C 0.836 177.230 176.300 0.157 0.000 1.155 200 D CA -0.288 53.795 54.000 0.138 0.000 0.924 200 D CB 0.075 40.917 40.800 0.071 0.000 1.029 200 D HN 0.414 nan 8.370 nan 0.000 0.515 201 K N 1.680 122.065 120.400 -0.025 0.000 2.270 201 K HA 0.360 4.678 4.320 -0.004 0.000 0.276 201 K C -0.266 176.074 176.600 -0.434 0.000 1.023 201 K CA -0.469 55.534 56.287 -0.474 0.000 0.955 201 K CB 1.083 33.076 32.500 -0.845 0.000 0.975 201 K HN 0.246 nan 8.250 nan 0.000 0.471 202 S N 2.075 117.362 115.700 -0.689 0.000 2.433 202 S HA 0.290 4.758 4.470 -0.004 0.000 0.310 202 S C -0.987 173.295 174.600 -0.530 0.000 1.097 202 S CA -0.925 56.962 58.200 -0.521 0.000 1.103 202 S CB 0.306 63.077 63.200 -0.716 0.000 0.992 202 S HN 0.380 nan 8.310 nan 0.000 0.469 203 W N 2.373 123.565 121.300 -0.180 0.000 2.375 203 W HA 0.639 5.297 4.660 -0.004 0.000 0.336 203 W C -0.579 175.811 176.519 -0.215 0.000 1.160 203 W CA -0.727 56.472 57.345 -0.245 0.000 1.266 203 W CB 0.638 29.867 29.460 -0.385 0.000 1.195 203 W HN 0.264 nan 8.180 nan 0.000 0.599 204 L N 3.313 124.502 121.223 -0.056 0.000 2.439 204 L HA 0.382 4.720 4.340 -0.004 0.000 0.270 204 L C -1.076 175.728 176.870 -0.110 0.000 0.972 204 L CA -1.844 52.997 54.840 0.002 0.000 0.836 204 L CB 0.414 42.532 42.059 0.098 0.000 1.255 204 L HN 0.329 nan 8.230 nan 0.000 0.404 205 Y N 2.200 122.652 120.300 0.254 0.000 2.453 205 Y HA 0.489 5.037 4.550 -0.004 0.000 0.326 205 Y C 0.356 176.382 175.900 0.209 0.000 1.186 205 Y CA -0.980 57.259 58.100 0.232 0.000 1.200 205 Y CB 1.225 39.819 38.460 0.223 0.000 1.247 205 Y HN 0.447 nan 8.280 nan 0.000 0.482 206 L N 3.032 124.489 121.223 0.391 0.000 2.653 206 L HA -0.044 4.294 4.340 -0.004 0.000 0.288 206 L C 0.035 177.073 176.870 0.280 0.000 1.243 206 L CA 0.521 55.547 54.840 0.310 0.000 0.906 206 L CB 0.139 42.390 42.059 0.320 0.000 1.154 206 L HN 0.532 nan 8.230 nan 0.000 0.498 207 R N 3.352 123.996 120.500 0.241 0.000 2.265 207 R HA 0.260 4.598 4.340 -0.004 0.000 0.314 207 R C -0.207 176.213 176.300 0.199 0.000 1.053 207 R CA -0.043 56.180 56.100 0.205 0.000 0.931 207 R CB 0.478 30.887 30.300 0.181 0.000 1.024 207 R HN 0.785 nan 8.270 nan 0.000 0.457 208 T N 1.332 115.986 114.554 0.167 0.000 2.845 208 T HA 0.441 4.788 4.350 -0.004 0.000 0.288 208 T C 0.365 175.143 174.700 0.129 0.000 0.980 208 T CA -0.783 61.402 62.100 0.142 0.000 1.071 208 T CB 0.931 69.860 68.868 0.102 0.000 0.941 208 T HN 0.289 nan 8.240 nan 0.000 0.487 209 L N 2.160 123.460 121.223 0.128 0.000 2.325 209 L HA 0.513 4.851 4.340 -0.004 0.000 0.278 209 L C 0.619 177.546 176.870 0.095 0.000 1.023 209 L CA -1.269 53.647 54.840 0.125 0.000 0.811 209 L CB 1.536 43.690 42.059 0.158 0.000 1.249 209 L HN 0.616 nan 8.230 nan 0.000 0.431 210 K N 0.928 121.381 120.400 0.089 0.000 2.202 210 K HA 0.032 4.349 4.320 -0.004 0.000 0.264 210 K C 0.701 177.349 176.600 0.080 0.000 1.010 210 K CA -0.201 56.129 56.287 0.071 0.000 0.940 210 K CB 1.041 33.579 32.500 0.064 0.000 0.983 210 K HN 0.542 nan 8.250 nan 0.000 0.475 211 Q N 1.945 121.783 119.800 0.062 0.000 2.230 211 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 211 Q C 1.444 177.498 176.000 0.090 0.000 0.963 211 Q CA 1.620 57.463 55.803 0.068 0.000 0.866 211 Q CB 0.062 28.821 28.738 0.036 0.000 0.931 211 Q HN 0.671 nan 8.270 nan 0.000 0.452 212 E N 1.364 121.611 120.200 0.078 0.000 2.516 212 E HA -0.199 4.149 4.350 -0.004 0.000 0.199 212 E C 0.844 177.504 176.600 0.100 0.000 1.069 212 E CA 1.166 57.614 56.400 0.080 0.000 0.876 212 E CB 0.107 29.840 29.700 0.055 0.000 0.843 212 E HN 0.863 nan 8.360 nan 0.000 0.530 213 E N -0.116 120.159 120.200 0.124 0.000 2.562 213 E HA 0.069 4.417 4.350 -0.004 0.000 0.214 213 E C 1.290 178.007 176.600 0.195 0.000 0.979 213 E CA -0.390 56.102 56.400 0.154 0.000 1.002 213 E CB 0.079 29.863 29.700 0.141 0.000 1.048 213 E HN 0.046 nan 8.360 nan 0.000 0.488 214 E N 1.597 121.924 120.200 0.211 0.000 2.038 214 E HA -0.149 4.199 4.350 -0.004 0.000 0.195 214 E C 1.721 178.523 176.600 0.336 0.000 1.000 214 E CA 2.072 58.649 56.400 0.295 0.000 0.803 214 E CB -0.193 29.690 29.700 0.305 0.000 0.750 214 E HN 0.271 nan 8.360 nan 0.000 0.448 215 T N -0.095 114.634 114.554 0.292 0.000 2.720 215 T HA -0.194 4.154 4.350 -0.004 0.000 0.268 215 T C 1.746 176.444 174.700 -0.003 0.000 1.037 215 T CA 1.910 64.035 62.100 0.042 0.000 1.144 215 T CB -0.345 68.550 68.868 0.046 0.000 0.864 215 T HN 0.302 nan 8.240 nan 0.000 0.444 216 H N 1.029 120.103 119.070 0.005 0.000 2.294 216 H HA 0.102 4.655 4.556 -0.004 0.000 0.306 216 H C 2.094 177.432 175.328 0.018 0.000 1.065 216 H CA 1.064 57.110 56.048 -0.004 0.000 1.343 216 H CB -0.403 29.369 29.762 0.017 0.000 1.396 216 H HN 0.120 nan 8.280 nan 0.000 0.506 217 I N 0.695 121.254 120.570 -0.019 0.000 2.118 217 I HA -0.265 3.903 4.170 -0.004 0.000 0.241 217 I C 2.297 178.421 176.117 0.012 0.000 1.070 217 I CA 1.272 62.554 61.300 -0.029 0.000 1.327 217 I CB -1.064 37.004 38.000 0.113 0.000 1.034 217 I HN 0.297 nan 8.210 nan 0.000 0.405 218 R N 0.846 121.392 120.500 0.077 0.000 2.105 218 R HA -0.158 4.179 4.340 -0.004 0.000 0.239 218 R C 1.927 178.229 176.300 0.003 0.000 1.135 218 R CA 1.028 57.184 56.100 0.092 0.000 0.967 218 R CB -1.382 28.912 30.300 -0.010 0.000 0.861 218 R HN 0.566 nan 8.270 nan 0.000 0.442 219 N N 0.742 119.364 118.700 -0.130 0.000 2.171 219 N HA -0.152 4.586 4.740 -0.004 0.000 0.184 219 N C 1.455 176.889 175.510 -0.127 0.000 1.021 219 N CA 0.849 53.807 53.050 -0.153 0.000 0.854 219 N CB 0.214 38.589 38.487 -0.187 0.000 0.994 219 N HN 0.054 nan 8.380 nan 0.000 0.426 220 E N 1.252 121.342 120.200 -0.182 0.000 2.085 220 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 220 E C 2.033 178.579 176.600 -0.089 0.000 0.994 220 E CA 1.434 57.733 56.400 -0.169 0.000 0.801 220 E CB -0.131 29.402 29.700 -0.278 0.000 0.743 220 E HN 0.433 nan 8.360 nan 0.000 0.453 221 Q N -0.565 119.220 119.800 -0.025 0.000 2.084 221 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 221 Q C 2.299 178.227 176.000 -0.119 0.000 0.978 221 Q CA 1.418 57.207 55.803 -0.023 0.000 0.844 221 Q CB -0.248 28.568 28.738 0.130 0.000 0.898 221 Q HN 0.199 nan 8.270 nan 0.000 0.426 222 V N 1.080 121.002 119.914 0.013 0.000 2.407 222 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 222 V C 2.115 178.132 176.094 -0.129 0.000 1.055 222 V CA 1.734 64.002 62.300 -0.053 0.000 1.049 222 V CB -0.257 31.612 31.823 0.077 0.000 0.662 222 V HN 0.305 nan 8.190 nan 0.000 0.455 223 R N -0.538 119.898 120.500 -0.107 0.000 2.073 223 R HA -0.225 4.113 4.340 -0.004 0.000 0.234 223 R C 2.378 178.616 176.300 -0.104 0.000 1.134 223 R CA 2.001 58.040 56.100 -0.102 0.000 0.952 223 R CB -0.479 29.768 30.300 -0.087 0.000 0.850 223 R HN 0.648 nan 8.270 nan 0.000 0.433 224 Q N 1.115 120.848 119.800 -0.111 0.000 2.061 224 Q HA -0.201 4.136 4.340 -0.004 0.000 0.204 224 Q C 2.037 177.960 176.000 -0.127 0.000 0.984 224 Q CA 1.675 57.417 55.803 -0.102 0.000 0.846 224 Q CB 0.050 28.732 28.738 -0.093 0.000 0.902 224 Q HN 0.256 nan 8.270 nan 0.000 0.421 225 R N 0.002 120.349 120.500 -0.255 0.000 2.083 225 R HA -0.165 4.172 4.340 -0.004 0.000 0.237 225 R C 2.423 178.627 176.300 -0.161 0.000 1.137 225 R CA 1.426 57.300 56.100 -0.377 0.000 0.951 225 R CB -0.584 29.246 30.300 -0.784 0.000 0.851 225 R HN 0.369 nan 8.270 nan 0.000 0.434 226 A N 1.519 124.247 122.820 -0.155 0.000 1.877 226 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 226 A C 2.099 179.661 177.584 -0.037 0.000 1.186 226 A CA 1.689 53.664 52.037 -0.103 0.000 0.620 226 A CB -0.469 18.470 19.000 -0.103 0.000 0.822 226 A HN 0.289 nan 8.150 nan 0.000 0.443 227 K N -0.080 120.298 120.400 -0.036 0.000 2.063 227 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 227 K C 1.885 178.496 176.600 0.018 0.000 1.048 227 K CA 1.877 58.159 56.287 -0.009 0.000 0.928 227 K CB -0.223 32.262 32.500 -0.024 0.000 0.713 227 K HN 0.651 nan 8.250 nan 0.000 0.442 228 E N -0.084 120.131 120.200 0.025 0.000 2.110 228 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 228 E C 2.233 178.873 176.600 0.066 0.000 0.988 228 E CA 1.374 57.810 56.400 0.059 0.000 0.804 228 E CB -0.122 29.655 29.700 0.128 0.000 0.745 228 E HN 0.425 nan 8.360 nan 0.000 0.458 229 C N 0.489 119.831 119.300 0.069 0.000 2.446 229 C HA -0.072 4.386 4.460 -0.004 0.000 0.277 229 C C 2.985 178.102 174.990 0.211 0.000 1.275 229 C CA 0.578 59.646 59.018 0.083 0.000 1.727 229 C CB -0.751 26.958 27.740 -0.052 0.000 2.010 229 C HN 0.389 nan 8.230 nan 0.000 0.486 230 S N 0.188 116.003 115.700 0.193 0.000 2.353 230 S HA -0.287 4.181 4.470 -0.004 0.000 0.222 230 S C 1.924 176.589 174.600 0.109 0.000 1.035 230 S CA 1.718 60.038 58.200 0.199 0.000 1.025 230 S CB -0.524 62.757 63.200 0.134 0.000 0.902 230 S HN 0.743 nan 8.310 nan 0.000 0.440 231 Q N 0.684 120.529 119.800 0.075 0.000 2.084 231 Q HA -0.128 4.209 4.340 -0.004 0.000 0.202 231 Q C 2.232 178.272 176.000 0.067 0.000 0.978 231 Q CA 1.386 57.221 55.803 0.053 0.000 0.844 231 Q CB -0.329 28.428 28.738 0.032 0.000 0.898 231 Q HN 0.559 nan 8.270 nan 0.000 0.426 232 A N 0.728 123.596 122.820 0.081 0.000 1.902 232 A HA -0.188 4.129 4.320 -0.004 0.000 0.217 232 A C 1.966 179.602 177.584 0.087 0.000 1.181 232 A CA 1.361 53.449 52.037 0.086 0.000 0.623 232 A CB -0.730 18.318 19.000 0.081 0.000 0.818 232 A HN 0.483 nan 8.150 nan 0.000 0.443 233 L N 0.003 121.288 121.223 0.103 0.000 2.017 233 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 233 L C 2.529 179.387 176.870 -0.019 0.000 1.073 233 L CA 2.600 57.455 54.840 0.025 0.000 0.745 233 L CB -0.876 41.130 42.059 -0.089 0.000 0.894 233 L HN 0.297 nan 8.230 nan 0.000 0.432 234 S N -0.297 115.402 115.700 -0.002 0.000 2.365 234 S HA -0.223 4.245 4.470 -0.004 0.000 0.225 234 S C 1.837 176.448 174.600 0.019 0.000 1.039 234 S CA 1.727 59.925 58.200 -0.002 0.000 1.033 234 S CB -0.722 62.487 63.200 0.015 0.000 0.887 234 S HN 0.467 nan 8.310 nan 0.000 0.447 235 L N 1.615 122.870 121.223 0.052 0.000 1.990 235 L HA -0.090 4.248 4.340 -0.004 0.000 0.213 235 L C 1.966 178.861 176.870 0.041 0.000 1.072 235 L CA 1.709 56.597 54.840 0.081 0.000 0.755 235 L CB -0.766 41.371 42.059 0.131 0.000 0.889 235 L HN 0.230 nan 8.230 nan 0.000 0.432 236 I N -0.957 119.630 120.570 0.029 0.000 2.286 236 I HA -0.316 3.852 4.170 -0.004 0.000 0.248 236 I C 2.342 178.440 176.117 -0.032 0.000 1.115 236 I CA 1.290 62.594 61.300 0.008 0.000 1.392 236 I CB -0.357 37.656 38.000 0.022 0.000 1.065 236 I HN 0.241 nan 8.210 nan 0.000 0.418 237 L N -0.275 120.911 121.223 -0.062 0.000 2.093 237 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 237 L C 2.033 178.820 176.870 -0.139 0.000 1.085 237 L CA 1.082 55.839 54.840 -0.138 0.000 0.755 237 L CB -0.701 41.268 42.059 -0.151 0.000 0.904 237 L HN 0.231 nan 8.230 nan 0.000 0.435 238 D N 0.273 120.644 120.400 -0.049 0.000 2.144 238 D HA -0.138 4.500 4.640 -0.004 0.000 0.199 238 D C 2.265 178.573 176.300 0.012 0.000 0.984 238 D CA 1.246 55.248 54.000 0.003 0.000 0.834 238 D CB 0.017 40.837 40.800 0.034 0.000 0.955 238 D HN 0.310 nan 8.370 nan 0.000 0.465 239 I N 0.411 120.975 120.570 -0.010 0.000 2.353 239 I HA -0.199 3.969 4.170 -0.004 0.000 0.248 239 I C 1.968 178.085 176.117 0.000 0.000 1.119 239 I CA 0.839 62.130 61.300 -0.015 0.000 1.417 239 I CB -0.091 37.894 38.000 -0.025 0.000 1.078 239 I HN -0.098 nan 8.210 nan 0.000 0.421 240 D N 0.360 120.750 120.400 -0.018 0.000 2.182 240 D HA -0.242 4.396 4.640 -0.004 0.000 0.201 240 D C 1.734 178.092 176.300 0.097 0.000 0.986 240 D CA 1.414 55.408 54.000 -0.011 0.000 0.847 240 D CB 0.094 40.836 40.800 -0.097 0.000 0.942 240 D HN 0.274 nan 8.370 nan 0.000 0.467 241 H N -1.360 117.702 119.070 -0.013 0.000 2.537 241 H HA 0.393 4.946 4.556 -0.005 0.000 0.295 241 H C 1.335 176.651 175.328 -0.020 0.000 1.054 241 H CA 0.334 56.373 56.048 -0.016 0.000 1.156 241 H CB 0.429 30.183 29.762 -0.013 0.000 1.468 241 H HN 0.253 nan 8.280 nan 0.000 0.551 242 G N 0.904 109.755 108.800 0.084 0.000 2.141 242 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.242 242 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.242 242 G C 0.523 175.426 174.900 0.005 0.000 0.982 242 G CA 0.199 45.315 45.100 0.025 0.000 0.662 242 G HN 0.466 nan 8.290 nan 0.000 0.527 243 K N 1.352 121.758 120.400 0.010 0.000 2.472 243 K HA 0.321 4.639 4.320 -0.004 0.000 0.280 243 K C -1.963 174.596 176.600 -0.068 0.000 1.028 243 K CA -0.854 55.425 56.287 -0.014 0.000 1.045 243 K CB 0.550 33.049 32.500 -0.001 0.000 0.902 243 K HN 0.137 nan 8.250 nan 0.000 0.478 244 P HA 0.120 nan 4.420 nan 0.000 0.281 244 P C -1.175 175.979 177.300 -0.244 0.000 1.252 244 P CA -0.475 62.554 63.100 -0.119 0.000 0.778 244 P CB 1.310 32.967 31.700 -0.072 0.000 0.895 245 V N 4.125 123.839 119.914 -0.334 0.000 2.540 245 V HA 0.327 4.444 4.120 -0.004 0.000 0.302 245 V C 0.214 176.051 176.094 -0.428 0.000 1.035 245 V CA -0.673 61.221 62.300 -0.678 0.000 0.873 245 V CB 2.018 33.427 31.823 -0.690 0.000 0.992 245 V HN 0.460 nan 8.190 nan 0.000 0.428 246 K N 4.197 124.355 120.400 -0.404 0.000 2.292 246 K HA 0.310 4.628 4.320 -0.004 0.000 0.270 246 K C 0.095 176.740 176.600 0.075 0.000 1.062 246 K CA -0.508 55.736 56.287 -0.072 0.000 0.916 246 K CB 0.364 32.900 32.500 0.059 0.000 1.166 246 K HN 0.659 nan 8.250 nan 0.000 0.458 247 N N 3.276 121.998 118.700 0.037 0.000 2.411 247 N HA -0.044 4.694 4.740 -0.004 0.000 0.265 247 N C 0.609 176.191 175.510 0.121 0.000 1.266 247 N CA 0.234 53.354 53.050 0.116 0.000 0.889 247 N CB 1.256 39.790 38.487 0.078 0.000 1.069 247 N HN 0.698 nan 8.380 nan 0.000 0.476 248 A N 4.893 127.809 122.820 0.159 0.000 2.067 248 A HA 0.030 4.348 4.320 -0.004 0.000 0.219 248 A C 0.965 178.547 177.584 -0.004 0.000 1.158 248 A CA 0.636 52.709 52.037 0.061 0.000 0.661 248 A CB -0.228 18.864 19.000 0.153 0.000 0.801 248 A HN 0.673 nan 8.150 nan 0.000 0.452 249 L N 0.464 121.755 121.223 0.113 0.000 2.349 249 L HA 0.304 4.642 4.340 -0.004 0.000 0.275 249 L C -0.435 176.493 176.870 0.097 0.000 1.115 249 L CA -0.542 54.386 54.840 0.148 0.000 0.820 249 L CB 0.846 43.054 42.059 0.248 0.000 1.135 249 L HN 0.175 nan 8.230 nan 0.000 0.445 250 D N 4.250 124.700 120.400 0.084 0.000 2.473 250 D HA 0.545 5.183 4.640 -0.004 0.000 0.226 250 D C -0.940 175.416 176.300 0.094 0.000 1.089 250 D CA -0.113 53.922 54.000 0.060 0.000 0.883 250 D CB 0.515 41.328 40.800 0.020 0.000 1.029 250 D HN 0.277 nan 8.370 nan 0.000 0.517 251 L N 2.534 123.811 121.223 0.090 0.000 2.333 251 L HA 0.481 4.819 4.340 -0.004 0.000 0.263 251 L C 0.610 177.518 176.870 0.063 0.000 1.014 251 L CA -1.149 53.748 54.840 0.095 0.000 0.820 251 L CB 2.009 44.119 42.059 0.085 0.000 1.352 251 L HN 0.025 nan 8.230 nan 0.000 0.421 252 K N 2.097 122.528 120.400 0.052 0.000 3.216 252 K HA 0.246 4.564 4.320 -0.004 0.000 0.277 252 K C -1.103 175.526 176.600 0.050 0.000 1.246 252 K CA 0.317 56.626 56.287 0.037 0.000 1.227 252 K CB -0.645 31.881 32.500 0.045 0.000 1.487 252 K HN 0.330 nan 8.250 nan 0.000 0.341 253 F N 1.044 120.924 119.950 -0.117 0.000 2.579 253 F HA 0.168 4.692 4.527 -0.004 0.000 0.325 253 F C -0.916 174.811 175.800 -0.122 0.000 1.162 253 F CA -1.506 56.409 58.000 -0.142 0.000 0.946 253 F CB 1.377 40.251 39.000 -0.211 0.000 1.211 253 F HN -0.009 nan 8.300 nan 0.000 0.447 254 D N 6.243 126.320 120.400 -0.537 0.000 2.316 254 D HA 0.163 4.800 4.640 -0.004 0.000 0.245 254 D C 1.038 177.123 176.300 -0.357 0.000 1.171 254 D CA -0.244 53.564 54.000 -0.319 0.000 0.856 254 D CB 1.064 41.703 40.800 -0.268 0.000 1.090 254 D HN 0.502 nan 8.370 nan 0.000 0.476 255 M N 2.435 121.990 119.600 -0.075 0.000 2.358 255 M HA -0.075 4.403 4.480 -0.004 0.000 0.264 255 M C 1.270 177.537 176.300 -0.055 0.000 1.064 255 M CA 1.036 56.354 55.300 0.030 0.000 1.093 255 M CB -0.499 32.111 32.600 0.018 0.000 1.401 255 M HN 0.592 nan 8.290 nan 0.000 0.440 256 E N -0.326 119.808 120.200 -0.110 0.000 2.347 256 E HA -0.168 4.180 4.350 -0.004 0.000 0.196 256 E C 1.814 178.350 176.600 -0.107 0.000 1.008 256 E CA 0.342 56.685 56.400 -0.095 0.000 0.852 256 E CB -0.061 29.584 29.700 -0.092 0.000 0.783 256 E HN 0.600 nan 8.360 nan 0.000 0.505 257 Q N 0.180 119.871 119.800 -0.182 0.000 2.217 257 Q HA -0.182 4.156 4.340 -0.004 0.000 0.209 257 Q C 1.855 177.816 176.000 -0.065 0.000 0.988 257 Q CA 1.079 56.774 55.803 -0.179 0.000 0.878 257 Q CB -0.112 28.394 28.738 -0.387 0.000 0.909 257 Q HN 0.351 nan 8.270 nan 0.000 0.424 258 L N 0.228 121.435 121.223 -0.028 0.000 2.599 258 L HA 0.058 4.396 4.340 -0.004 0.000 0.230 258 L C 0.758 177.638 176.870 0.017 0.000 1.141 258 L CA -0.051 54.801 54.840 0.021 0.000 0.877 258 L CB -0.143 41.939 42.059 0.037 0.000 1.009 258 L HN -0.017 nan 8.230 nan 0.000 0.447 259 K N 1.685 122.085 120.400 -0.001 0.000 2.491 259 K HA -0.120 4.198 4.320 -0.004 0.000 0.279 259 K C 0.042 176.655 176.600 0.022 0.000 1.026 259 K CA 0.386 56.681 56.287 0.012 0.000 1.070 259 K CB 0.125 32.623 32.500 -0.003 0.000 0.887 259 K HN 0.133 nan 8.250 nan 0.000 0.481 260 D N 2.036 122.463 120.400 0.045 0.000 2.811 260 D HA -0.168 4.469 4.640 -0.004 0.000 0.231 260 D C 0.157 176.463 176.300 0.009 0.000 1.157 260 D CA 1.528 55.552 54.000 0.039 0.000 0.716 260 D CB -1.110 39.707 40.800 0.027 0.000 1.077 260 D HN 0.623 nan 8.370 nan 0.000 0.428 261 S N -1.462 114.251 115.700 0.022 0.000 2.559 261 S HA 0.203 4.671 4.470 -0.004 0.000 0.226 261 S C 0.598 175.228 174.600 0.051 0.000 1.000 261 S CA -0.524 57.695 58.200 0.032 0.000 0.948 261 S CB 0.886 64.156 63.200 0.117 0.000 0.870 261 S HN 0.194 nan 8.310 nan 0.000 0.497 262 I N 2.899 123.486 120.570 0.029 0.000 2.359 262 I HA 0.384 4.552 4.170 -0.004 0.000 0.294 262 I C -0.371 175.741 176.117 -0.007 0.000 0.987 262 I CA -0.386 60.932 61.300 0.030 0.000 1.225 262 I CB 1.371 39.376 38.000 0.009 0.000 1.366 262 I HN 0.161 nan 8.210 nan 0.000 0.466 263 D N 6.624 127.024 120.400 0.000 0.000 2.402 263 D HA 0.106 4.744 4.640 -0.004 0.000 0.235 263 D C 1.208 177.506 176.300 -0.004 0.000 1.226 263 D CA -0.106 53.889 54.000 -0.009 0.000 0.918 263 D CB 0.548 41.342 40.800 -0.010 0.000 1.043 263 D HN 0.396 nan 8.370 nan 0.000 0.506 264 R N 2.016 122.501 120.500 -0.025 0.000 2.328 264 R HA -0.048 4.290 4.340 -0.004 0.000 0.207 264 R C 1.189 177.466 176.300 -0.038 0.000 1.056 264 R CA 0.708 56.778 56.100 -0.050 0.000 1.016 264 R CB 0.417 30.671 30.300 -0.077 0.000 0.872 264 R HN 0.489 nan 8.270 nan 0.000 0.471 265 E N 0.341 120.534 120.200 -0.011 0.000 2.415 265 E HA 0.017 4.364 4.350 -0.004 0.000 0.197 265 E C -0.088 176.523 176.600 0.020 0.000 1.007 265 E CA 0.314 56.714 56.400 -0.000 0.000 0.890 265 E CB 0.504 30.209 29.700 0.010 0.000 0.891 265 E HN 0.124 nan 8.360 nan 0.000 0.496 266 K N 1.463 121.883 120.400 0.034 0.000 2.385 266 K HA 0.336 4.654 4.320 -0.004 0.000 0.229 266 K C -0.833 175.835 176.600 0.114 0.000 1.089 266 K CA -0.091 56.241 56.287 0.076 0.000 1.060 266 K CB 0.621 33.161 32.500 0.067 0.000 1.698 266 K HN -0.056 nan 8.250 nan 0.000 0.469 267 I N 1.564 122.195 120.570 0.102 0.000 2.406 267 I HA 0.427 4.595 4.170 -0.004 0.000 0.290 267 I C -0.355 175.932 176.117 0.283 0.000 0.999 267 I CA -0.629 60.751 61.300 0.133 0.000 1.124 267 I CB 1.955 39.904 38.000 -0.085 0.000 1.289 267 I HN 0.345 nan 8.210 nan 0.000 0.441 268 A N 5.352 128.401 122.820 0.382 0.000 2.401 268 A HA 0.831 5.149 4.320 -0.004 0.000 0.310 268 A C -1.301 176.480 177.584 0.328 0.000 1.075 268 A CA -0.697 51.562 52.037 0.370 0.000 0.746 268 A CB 2.063 21.234 19.000 0.285 0.000 1.277 268 A HN 0.491 nan 8.150 nan 0.000 0.425 269 V N 3.332 123.276 119.914 0.051 0.000 2.459 269 V HA 0.745 4.862 4.120 -0.004 0.000 0.295 269 V C -0.848 175.130 176.094 -0.193 0.000 1.029 269 V CA -0.520 61.642 62.300 -0.231 0.000 0.874 269 V CB 0.866 32.217 31.823 -0.787 0.000 0.985 269 V HN 0.712 nan 8.190 nan 0.000 0.438 270 I N 5.539 125.980 120.570 -0.216 0.000 2.785 270 I HA 0.932 5.100 4.170 -0.004 0.000 0.302 270 I C 0.305 175.954 176.117 -0.780 0.000 1.069 270 I CA -0.594 60.520 61.300 -0.309 0.000 1.045 270 I CB 2.419 40.400 38.000 -0.032 0.000 1.236 270 I HN 0.828 nan 8.210 nan 0.000 0.429 271 G N 1.810 110.117 108.800 -0.821 0.000 2.655 271 G HA2 0.223 4.181 3.960 -0.004 0.000 0.296 271 G HA3 0.223 4.181 3.960 -0.004 0.000 0.296 271 G C -2.111 172.427 174.900 -0.604 0.000 1.485 271 G CA -0.537 43.924 45.100 -1.065 0.000 0.869 271 G HN 0.701 nan 8.290 nan 0.000 0.540 272 H N 1.604 120.284 119.070 -0.650 0.000 2.552 272 H HA 0.557 5.111 4.556 -0.004 0.000 0.311 272 H C 0.849 176.066 175.328 -0.184 0.000 1.071 272 H CA 0.869 56.707 56.048 -0.350 0.000 1.307 272 H CB 1.350 31.031 29.762 -0.135 0.000 1.416 272 H HN 1.019 nan 8.280 nan 0.000 0.464 273 S N 3.662 119.107 115.700 -0.425 0.000 4.156 273 S HA -0.296 4.172 4.470 -0.004 0.000 0.621 273 S C 1.184 175.860 174.600 0.127 0.000 1.870 273 S CA 0.891 58.914 58.200 -0.295 0.000 4.247 273 S CB -1.801 60.959 63.200 -0.732 0.000 0.203 273 S HN 0.766 nan 8.310 nan 0.000 0.460 274 F N 2.328 122.359 119.950 0.135 0.000 2.293 274 F HA 0.130 4.655 4.527 -0.004 0.000 0.300 274 F C 2.239 178.007 175.800 -0.054 0.000 1.086 274 F CA 1.100 59.219 58.000 0.198 0.000 1.375 274 F CB -0.525 38.614 39.000 0.231 0.000 1.045 274 F HN 0.535 nan 8.300 nan 0.000 0.516 275 G N -0.511 108.310 108.800 0.035 0.000 2.471 275 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.219 275 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.219 275 G C 1.691 176.448 174.900 -0.238 0.000 1.125 275 G CA 0.683 45.654 45.100 -0.215 0.000 0.775 275 G HN 0.497 nan 8.290 nan 0.000 0.548 276 G N 0.745 109.463 108.800 -0.137 0.000 2.426 276 G HA2 0.200 4.158 3.960 -0.004 0.000 0.214 276 G HA3 0.200 4.158 3.960 -0.004 0.000 0.214 276 G C 1.960 176.821 174.900 -0.066 0.000 1.156 276 G CA 1.175 46.193 45.100 -0.137 0.000 0.802 276 G HN 0.495 nan 8.290 nan 0.000 0.534 277 A N 0.636 123.474 122.820 0.031 0.000 1.933 277 A HA 0.004 4.322 4.320 -0.004 0.000 0.218 277 A C 2.493 180.049 177.584 -0.048 0.000 1.175 277 A CA 2.374 54.425 52.037 0.024 0.000 0.628 277 A CB -0.886 18.153 19.000 0.065 0.000 0.814 277 A HN 0.270 nan 8.150 nan 0.000 0.444 278 T N -0.124 114.381 114.554 -0.081 0.000 2.684 278 T HA -0.146 4.202 4.350 -0.004 0.000 0.267 278 T C 1.887 176.449 174.700 -0.230 0.000 1.036 278 T CA 1.546 63.533 62.100 -0.187 0.000 1.148 278 T CB -0.596 68.108 68.868 -0.273 0.000 0.863 278 T HN 0.163 nan 8.240 nan 0.000 0.436 279 V N 1.533 121.291 119.914 -0.260 0.000 2.222 279 V HA -0.262 3.856 4.120 -0.004 0.000 0.252 279 V C 2.388 178.337 176.094 -0.242 0.000 1.060 279 V CA 1.973 64.096 62.300 -0.295 0.000 1.027 279 V CB -0.668 30.969 31.823 -0.310 0.000 0.644 279 V HN 0.477 nan 8.190 nan 0.000 0.448 280 I N -0.686 119.773 120.570 -0.184 0.000 2.226 280 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 280 I C 2.615 178.652 176.117 -0.133 0.000 1.100 280 I CA 1.929 63.147 61.300 -0.137 0.000 1.374 280 I CB -0.306 37.656 38.000 -0.062 0.000 1.057 280 I HN 0.365 nan 8.210 nan 0.000 0.413 281 Q N 0.288 120.003 119.800 -0.142 0.000 2.230 281 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 281 Q C 1.978 177.901 176.000 -0.127 0.000 0.963 281 Q CA 1.846 57.568 55.803 -0.136 0.000 0.866 281 Q CB -0.077 28.581 28.738 -0.135 0.000 0.931 281 Q HN 0.364 nan 8.270 nan 0.000 0.452 282 T N 0.347 114.799 114.554 -0.169 0.000 2.851 282 T HA 0.021 4.369 4.350 -0.004 0.000 0.262 282 T C 1.606 176.237 174.700 -0.114 0.000 1.043 282 T CA 0.840 62.834 62.100 -0.176 0.000 1.140 282 T CB -0.135 68.521 68.868 -0.353 0.000 0.872 282 T HN 0.209 nan 8.240 nan 0.000 0.446 283 L N 1.121 122.258 121.223 -0.143 0.000 2.042 283 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 283 L C 2.826 179.692 176.870 -0.007 0.000 1.076 283 L CA 1.348 56.160 54.840 -0.047 0.000 0.749 283 L CB -0.522 41.491 42.059 -0.077 0.000 0.893 283 L HN 0.312 nan 8.230 nan 0.000 0.432 284 S N -0.613 115.063 115.700 -0.040 0.000 2.428 284 S HA -0.138 4.330 4.470 -0.004 0.000 0.230 284 S C 1.706 176.295 174.600 -0.019 0.000 1.014 284 S CA 0.992 59.171 58.200 -0.034 0.000 0.957 284 S CB -0.061 63.100 63.200 -0.065 0.000 0.784 284 S HN 0.466 nan 8.310 nan 0.000 0.499 285 E N -0.088 120.103 120.200 -0.016 0.000 2.318 285 E HA 0.062 4.410 4.350 -0.004 0.000 0.193 285 E C -0.248 176.375 176.600 0.039 0.000 0.998 285 E CA 0.336 56.737 56.400 0.001 0.000 0.859 285 E CB 0.164 29.857 29.700 -0.011 0.000 0.812 285 E HN 0.355 nan 8.360 nan 0.000 0.492 286 D N 0.359 120.809 120.400 0.083 0.000 2.330 286 D HA 0.031 4.669 4.640 -0.004 0.000 0.249 286 D C 0.215 176.612 176.300 0.160 0.000 1.306 286 D CA -0.237 53.847 54.000 0.140 0.000 0.956 286 D CB 1.220 42.171 40.800 0.251 0.000 1.261 286 D HN -0.251 nan 8.370 nan 0.000 0.544 287 Q N 2.271 122.118 119.800 0.078 0.000 2.443 287 Q HA -0.032 4.306 4.340 -0.004 0.000 0.213 287 Q C 1.439 177.457 176.000 0.029 0.000 0.982 287 Q CA 1.329 57.165 55.803 0.056 0.000 0.894 287 Q CB 0.083 28.838 28.738 0.028 0.000 0.947 287 Q HN 0.420 nan 8.270 nan 0.000 0.480 288 R N -1.304 119.179 120.500 -0.029 0.000 2.152 288 R HA -0.056 4.282 4.340 -0.004 0.000 0.232 288 R C -0.154 176.026 176.300 -0.199 0.000 1.117 288 R CA 0.351 56.358 56.100 -0.155 0.000 0.981 288 R CB -0.097 30.032 30.300 -0.284 0.000 0.870 288 R HN 0.135 nan 8.270 nan 0.000 0.451 289 F N 0.337 120.295 119.950 0.013 0.000 2.456 289 F HA 0.118 4.643 4.527 -0.003 0.000 0.358 289 F C 1.471 177.286 175.800 0.025 0.000 1.095 289 F CA -0.187 57.827 58.000 0.023 0.000 1.216 289 F CB 0.867 39.873 39.000 0.011 0.000 1.125 289 F HN -0.366 nan 8.300 nan 0.000 0.549 290 R N 1.672 122.293 120.500 0.201 0.000 2.223 290 R HA 0.176 4.513 4.340 -0.004 0.000 0.198 290 R C -0.463 175.915 176.300 0.130 0.000 0.984 290 R CA 0.374 56.552 56.100 0.130 0.000 1.018 290 R CB -0.277 30.089 30.300 0.111 0.000 0.945 290 R HN 0.758 nan 8.270 nan 0.000 0.479 291 C N -3.964 115.441 119.300 0.175 0.000 3.307 291 C HA 0.881 5.339 4.460 -0.004 0.000 0.333 291 C C -0.132 174.950 174.990 0.152 0.000 1.291 291 C CA -0.900 58.215 59.018 0.162 0.000 1.273 291 C CB 1.474 29.332 27.740 0.198 0.000 1.580 291 C HN 0.320 nan 8.230 nan 0.000 0.481 292 G N 0.522 109.380 108.800 0.097 0.000 2.563 292 G HA2 0.794 4.752 3.960 -0.004 0.000 0.302 292 G HA3 0.794 4.752 3.960 -0.004 0.000 0.302 292 G C -1.619 173.223 174.900 -0.096 0.000 1.301 292 G CA -0.817 44.257 45.100 -0.043 0.000 0.965 292 G HN 0.994 nan 8.290 nan 0.000 0.480 293 I N 1.211 121.678 120.570 -0.173 0.000 2.439 293 I HA 0.491 4.659 4.170 -0.004 0.000 0.285 293 I C 0.253 176.153 176.117 -0.362 0.000 1.021 293 I CA -0.865 60.261 61.300 -0.291 0.000 1.091 293 I CB 2.198 40.084 38.000 -0.190 0.000 1.242 293 I HN 0.551 nan 8.210 nan 0.000 0.439 294 A N 8.117 130.664 122.820 -0.456 0.000 2.280 294 A HA 0.681 4.999 4.320 -0.004 0.000 0.320 294 A C -0.436 176.949 177.584 -0.332 0.000 1.366 294 A CA -0.397 51.411 52.037 -0.381 0.000 0.938 294 A CB 0.114 18.864 19.000 -0.416 0.000 1.157 294 A HN 0.723 nan 8.150 nan 0.000 0.536 295 L N 2.555 123.550 121.223 -0.379 0.000 2.268 295 L HA 0.260 4.598 4.340 -0.004 0.000 0.289 295 L C -0.132 176.427 176.870 -0.518 0.000 1.064 295 L CA -0.462 54.013 54.840 -0.609 0.000 0.824 295 L CB 0.279 41.933 42.059 -0.675 0.000 1.202 295 L HN 0.766 nan 8.230 nan 0.000 0.433 296 D N 2.875 123.049 120.400 -0.377 0.000 2.812 296 D HA -0.170 4.468 4.640 -0.004 0.000 0.237 296 D C 0.202 176.511 176.300 0.015 0.000 1.162 296 D CA 0.886 54.849 54.000 -0.062 0.000 0.740 296 D CB -0.018 40.791 40.800 0.015 0.000 1.000 296 D HN 0.671 nan 8.370 nan 0.000 0.416 297 A N 0.800 123.702 122.820 0.137 0.000 2.371 297 A HA 0.415 4.733 4.320 -0.004 0.000 0.257 297 A C -0.144 177.681 177.584 0.402 0.000 1.089 297 A CA -0.312 51.837 52.037 0.186 0.000 0.794 297 A CB 0.429 19.548 19.000 0.199 0.000 1.029 297 A HN 0.428 nan 8.150 nan 0.000 0.488 298 W N 4.215 125.613 121.300 0.164 0.000 2.278 298 W HA 0.494 5.152 4.660 -0.004 0.000 0.317 298 W C 0.131 176.747 176.519 0.161 0.000 1.030 298 W CA -1.098 56.400 57.345 0.254 0.000 1.334 298 W CB 1.043 30.646 29.460 0.238 0.000 1.215 298 W HN 0.611 nan 8.180 nan 0.000 0.405 299 M N 5.352 124.913 119.600 -0.066 0.000 2.541 299 M HA -0.020 4.458 4.480 -0.004 0.000 0.252 299 M C 1.683 177.827 176.300 -0.259 0.000 1.125 299 M CA 0.289 55.528 55.300 -0.102 0.000 1.091 299 M CB -1.222 31.387 32.600 0.014 0.000 1.420 299 M HN 0.597 nan 8.290 nan 0.000 0.486 300 F N 3.159 122.693 119.950 -0.693 0.000 2.115 300 F HA -0.173 4.352 4.527 -0.004 0.000 0.300 300 F C -0.844 174.598 175.800 -0.597 0.000 1.092 300 F CA 2.109 59.727 58.000 -0.638 0.000 1.245 300 F CB -1.564 36.992 39.000 -0.740 0.000 0.995 300 F HN 0.133 nan 8.300 nan 0.000 0.481 301 P HA -0.137 nan 4.420 nan 0.000 0.219 301 P C 0.036 177.091 177.300 -0.408 0.000 1.146 301 P CA 1.089 63.825 63.100 -0.605 0.000 0.808 301 P CB -0.091 31.349 31.700 -0.433 0.000 0.779 302 L N -0.635 120.388 121.223 -0.334 0.000 2.397 302 L HA 0.283 4.621 4.340 -0.004 0.000 0.271 302 L C 1.332 178.018 176.870 -0.307 0.000 1.148 302 L CA -0.736 53.931 54.840 -0.287 0.000 0.825 302 L CB 0.168 42.062 42.059 -0.275 0.000 1.117 302 L HN -0.031 nan 8.230 nan 0.000 0.456 303 G N 0.665 109.282 108.800 -0.305 0.000 2.539 303 G HA2 0.061 4.019 3.960 -0.004 0.000 0.258 303 G HA3 0.061 4.019 3.960 -0.004 0.000 0.258 303 G C 0.364 175.069 174.900 -0.324 0.000 1.202 303 G CA -0.467 44.482 45.100 -0.251 0.000 0.851 303 G HN 0.746 nan 8.290 nan 0.000 0.556 304 D N 0.011 120.326 120.400 -0.141 0.000 2.264 304 D HA -0.119 4.518 4.640 -0.004 0.000 0.208 304 D C 2.359 178.621 176.300 -0.063 0.000 0.966 304 D CA 0.984 54.984 54.000 0.001 0.000 0.864 304 D CB 0.165 41.007 40.800 0.070 0.000 0.933 304 D HN 0.755 nan 8.370 nan 0.000 0.499 305 E N 1.187 121.310 120.200 -0.130 0.000 2.153 305 E HA -0.120 4.228 4.350 -0.004 0.000 0.194 305 E C 1.932 178.444 176.600 -0.147 0.000 0.988 305 E CA 0.769 57.108 56.400 -0.102 0.000 0.811 305 E CB -0.373 29.273 29.700 -0.090 0.000 0.746 305 E HN 0.131 nan 8.360 nan 0.000 0.466 306 V N 0.661 120.386 119.914 -0.314 0.000 2.788 306 V HA -0.162 3.956 4.120 -0.004 0.000 0.251 306 V C 1.855 177.822 176.094 -0.212 0.000 1.068 306 V CA 1.105 63.235 62.300 -0.283 0.000 1.090 306 V CB -0.879 30.749 31.823 -0.324 0.000 0.710 306 V HN 0.141 nan 8.190 nan 0.000 0.467 307 Y N 1.356 121.648 120.300 -0.014 0.000 2.256 307 Y HA -0.191 4.357 4.550 -0.004 0.000 0.288 307 Y C 2.663 178.571 175.900 0.013 0.000 1.155 307 Y CA 1.359 59.464 58.100 0.008 0.000 1.203 307 Y CB -0.866 37.602 38.460 0.013 0.000 0.980 307 Y HN 0.424 nan 8.280 nan 0.000 0.530 308 S N -0.112 115.667 115.700 0.131 0.000 2.631 308 S HA 0.151 4.619 4.470 -0.004 0.000 0.217 308 S C 0.874 175.496 174.600 0.037 0.000 0.958 308 S CA -0.308 57.940 58.200 0.081 0.000 0.920 308 S CB -0.206 63.035 63.200 0.068 0.000 0.776 308 S HN 0.424 nan 8.310 nan 0.000 0.517 309 R N 0.657 121.166 120.500 0.015 0.000 2.688 309 R HA 0.418 4.755 4.340 -0.004 0.000 0.396 309 R C -1.299 174.994 176.300 -0.012 0.000 1.081 309 R CA -0.083 56.013 56.100 -0.006 0.000 1.093 309 R CB 0.453 30.737 30.300 -0.026 0.000 1.338 309 R HN 0.388 nan 8.270 nan 0.000 0.613 310 I N 0.616 121.185 120.570 -0.002 0.000 2.502 310 I HA 0.288 4.456 4.170 -0.004 0.000 0.276 310 I C -1.877 174.236 176.117 -0.007 0.000 1.057 310 I CA -2.165 59.128 61.300 -0.011 0.000 1.163 310 I CB 1.840 39.829 38.000 -0.018 0.000 1.288 310 I HN -0.176 nan 8.210 nan 0.000 0.479 311 P HA -0.130 nan 4.420 nan 0.000 0.215 311 P C 0.070 177.368 177.300 -0.003 0.000 1.153 311 P CA 1.282 64.383 63.100 0.003 0.000 0.853 311 P CB 0.154 31.860 31.700 0.011 0.000 0.788 312 Q N -0.018 119.781 119.800 -0.003 0.000 2.368 312 Q HA 0.273 4.611 4.340 -0.004 0.000 0.237 312 Q C -2.253 173.724 176.000 -0.037 0.000 0.987 312 Q CA -2.036 53.766 55.803 -0.003 0.000 0.896 312 Q CB -1.046 27.709 28.738 0.030 0.000 1.241 312 Q HN 0.066 nan 8.270 nan 0.000 0.485 313 P HA -0.035 nan 4.420 nan 0.000 0.264 313 P C -1.326 176.008 177.300 0.057 0.000 1.183 313 P CA 0.086 63.102 63.100 -0.140 0.000 0.763 313 P CB 0.351 31.653 31.700 -0.664 0.000 0.807 314 L N 5.149 126.389 121.223 0.028 0.000 2.441 314 L HA 0.572 4.910 4.340 -0.004 0.000 0.270 314 L C -1.862 174.816 176.870 -0.321 0.000 0.973 314 L CA -0.644 54.085 54.840 -0.186 0.000 0.842 314 L CB 1.049 42.941 42.059 -0.279 0.000 1.239 314 L HN 0.104 nan 8.230 nan 0.000 0.406 315 F N 5.920 125.385 119.950 -0.808 0.000 2.375 315 F HA 0.541 5.066 4.527 -0.003 0.000 0.361 315 F C -1.190 174.264 175.800 -0.578 0.000 1.117 315 F CA -1.617 55.879 58.000 -0.840 0.000 1.037 315 F CB 0.785 38.842 39.000 -1.572 0.000 1.192 315 F HN 0.295 nan 8.300 nan 0.000 0.452 316 F N 6.925 126.830 119.950 -0.075 0.000 2.421 316 F HA 0.389 4.914 4.527 -0.003 0.000 0.358 316 F C 0.245 175.825 175.800 -0.367 0.000 1.115 316 F CA -0.293 57.595 58.000 -0.186 0.000 1.160 316 F CB 0.528 39.518 39.000 -0.017 0.000 1.123 316 F HN 0.191 nan 8.300 nan 0.000 0.508 317 I N 4.942 125.309 120.570 -0.339 0.000 2.354 317 I HA 0.259 4.427 4.170 -0.004 0.000 0.286 317 I C -0.468 175.613 176.117 -0.060 0.000 1.007 317 I CA -0.608 60.529 61.300 -0.271 0.000 1.167 317 I CB 0.580 38.352 38.000 -0.381 0.000 1.320 317 I HN 0.514 nan 8.210 nan 0.000 0.458 318 N N 3.795 122.576 118.700 0.135 0.000 2.477 318 N HA 0.387 5.125 4.740 -0.004 0.000 0.284 318 N C -0.285 175.492 175.510 0.444 0.000 1.182 318 N CA -0.514 52.690 53.050 0.255 0.000 0.949 318 N CB 1.877 40.481 38.487 0.194 0.000 1.204 318 N HN 0.571 nan 8.380 nan 0.000 0.526 319 S N -1.268 114.744 115.700 0.520 0.000 2.616 319 S HA 0.155 4.622 4.470 -0.004 0.000 0.277 319 S C 1.073 175.828 174.600 0.258 0.000 1.234 319 S CA -0.565 57.887 58.200 0.421 0.000 1.028 319 S CB 1.858 65.360 63.200 0.503 0.000 0.988 319 S HN 0.677 nan 8.310 nan 0.000 0.522 320 E N 1.206 121.493 120.200 0.145 0.000 2.085 320 E HA -0.212 4.135 4.350 -0.004 0.000 0.194 320 E C 0.725 177.229 176.600 -0.160 0.000 0.994 320 E CA 1.716 58.081 56.400 -0.059 0.000 0.801 320 E CB -0.296 29.297 29.700 -0.179 0.000 0.743 320 E HN 0.869 nan 8.360 nan 0.000 0.453 321 Y N -1.639 118.755 120.300 0.155 0.000 2.497 321 Y HA 0.126 4.673 4.550 -0.004 0.000 0.265 321 Y C 1.505 177.510 175.900 0.173 0.000 1.111 321 Y CA 0.144 58.323 58.100 0.132 0.000 1.288 321 Y CB 0.049 38.565 38.460 0.093 0.000 1.082 321 Y HN 0.144 nan 8.280 nan 0.000 0.536 322 F N 0.971 121.058 119.950 0.229 0.000 2.259 322 F HA -0.037 4.488 4.527 -0.004 0.000 0.298 322 F C 1.050 176.953 175.800 0.172 0.000 1.088 322 F CA 0.646 58.731 58.000 0.141 0.000 1.358 322 F CB -0.091 38.974 39.000 0.109 0.000 1.040 322 F HN -0.147 nan 8.300 nan 0.000 0.505 323 Q N 1.591 121.457 119.800 0.110 0.000 2.364 323 Q HA 0.101 4.439 4.340 -0.004 0.000 0.267 323 Q C -0.798 175.229 176.000 0.044 0.000 0.999 323 Q CA 0.249 56.055 55.803 0.004 0.000 0.886 323 Q CB 0.483 29.244 28.738 0.038 0.000 1.243 323 Q HN 0.585 nan 8.270 nan 0.000 0.415 324 Y N -0.580 119.585 120.300 -0.225 0.000 2.693 324 Y HA 0.504 5.052 4.550 -0.003 0.000 0.331 324 Y C -2.027 173.803 175.900 -0.118 0.000 1.092 324 Y CA -2.767 55.234 58.100 -0.164 0.000 1.131 324 Y CB 0.261 38.610 38.460 -0.184 0.000 1.318 324 Y HN 0.276 nan 8.280 nan 0.000 0.510 325 P HA -0.187 nan 4.420 nan 0.000 0.212 325 P C 1.615 178.813 177.300 -0.169 0.000 1.180 325 P CA 2.926 65.972 63.100 -0.090 0.000 0.906 325 P CB -0.297 31.392 31.700 -0.018 0.000 0.782 326 A N -0.375 122.389 122.820 -0.093 0.000 1.940 326 A HA -0.324 3.993 4.320 -0.004 0.000 0.221 326 A C 2.329 179.734 177.584 -0.298 0.000 1.190 326 A CA 2.297 54.272 52.037 -0.103 0.000 0.647 326 A CB -1.779 17.291 19.000 0.118 0.000 0.821 326 A HN 0.230 nan 8.150 nan 0.000 0.457 327 N N -0.463 117.821 118.700 -0.692 0.000 2.109 327 N HA -0.084 4.654 4.740 -0.004 0.000 0.188 327 N C 1.694 176.962 175.510 -0.403 0.000 1.034 327 N CA 1.440 54.089 53.050 -0.667 0.000 0.846 327 N CB -0.133 37.661 38.487 -1.155 0.000 1.010 327 N HN 0.373 nan 8.380 nan 0.000 0.425 328 I N 1.434 121.780 120.570 -0.373 0.000 2.423 328 I HA -0.219 3.949 4.170 -0.004 0.000 0.254 328 I C 2.236 178.185 176.117 -0.280 0.000 1.151 328 I CA 0.730 61.855 61.300 -0.291 0.000 1.421 328 I CB -0.704 37.160 38.000 -0.227 0.000 1.079 328 I HN 0.199 nan 8.210 nan 0.000 0.431 329 I N 1.119 121.533 120.570 -0.261 0.000 2.439 329 I HA -0.216 3.951 4.170 -0.004 0.000 0.251 329 I C 2.414 178.334 176.117 -0.329 0.000 1.139 329 I CA 1.371 62.523 61.300 -0.246 0.000 1.438 329 I CB -0.331 37.557 38.000 -0.186 0.000 1.085 329 I HN 0.072 nan 8.210 nan 0.000 0.427 330 K N -0.166 120.009 120.400 -0.375 0.000 2.097 330 K HA -0.097 4.221 4.320 -0.004 0.000 0.205 330 K C 2.033 178.357 176.600 -0.459 0.000 1.050 330 K CA 1.470 57.407 56.287 -0.583 0.000 0.938 330 K CB -0.501 31.802 32.500 -0.328 0.000 0.718 330 K HN 0.371 nan 8.250 nan 0.000 0.442 331 M N 1.181 120.581 119.600 -0.332 0.000 2.059 331 M HA -0.140 4.338 4.480 -0.004 0.000 0.259 331 M C 2.217 178.413 176.300 -0.173 0.000 1.072 331 M CA 1.643 56.697 55.300 -0.410 0.000 1.117 331 M CB -0.489 31.587 32.600 -0.873 0.000 1.320 331 M HN 0.034 nan 8.290 nan 0.000 0.408 332 K N 1.073 121.356 120.400 -0.195 0.000 2.089 332 K HA -0.218 4.100 4.320 -0.004 0.000 0.210 332 K C 1.773 178.397 176.600 0.039 0.000 1.048 332 K CA 1.819 58.037 56.287 -0.116 0.000 0.926 332 K CB -0.399 31.960 32.500 -0.235 0.000 0.714 332 K HN 0.444 nan 8.250 nan 0.000 0.448 333 K N 0.228 120.568 120.400 -0.099 0.000 2.551 333 K HA 0.019 4.337 4.320 -0.004 0.000 0.192 333 K C 1.201 177.843 176.600 0.070 0.000 1.027 333 K CA 0.696 56.938 56.287 -0.075 0.000 1.059 333 K CB 0.030 32.393 32.500 -0.229 0.000 0.831 333 K HN 0.028 nan 8.250 nan 0.000 0.508 334 C N 0.468 119.866 119.300 0.164 0.000 2.618 334 C HA 0.208 4.666 4.460 -0.004 0.000 0.264 334 C C 0.347 175.410 174.990 0.122 0.000 1.334 334 C CA -0.716 58.431 59.018 0.216 0.000 1.731 334 C CB -1.325 26.604 27.740 0.315 0.000 1.852 334 C HN 0.381 nan 8.230 nan 0.000 0.566 335 Y N 1.174 121.517 120.300 0.072 0.000 2.326 335 Y HA 0.415 4.963 4.550 -0.003 0.000 0.333 335 Y C 0.826 176.757 175.900 0.051 0.000 1.240 335 Y CA 0.913 59.052 58.100 0.064 0.000 1.365 335 Y CB 0.559 39.038 38.460 0.031 0.000 1.289 335 Y HN 0.034 nan 8.280 nan 0.000 0.548 336 S N 1.872 117.670 115.700 0.162 0.000 2.542 336 S HA 0.223 4.691 4.470 -0.004 0.000 0.276 336 S C -2.169 172.490 174.600 0.097 0.000 1.148 336 S CA -0.968 57.295 58.200 0.106 0.000 0.886 336 S CB 1.641 64.878 63.200 0.061 0.000 1.109 336 S HN 0.357 nan 8.310 nan 0.000 0.458 337 P HA -0.125 nan 4.420 nan 0.000 0.218 337 P C 0.923 178.256 177.300 0.055 0.000 1.148 337 P CA 1.118 64.260 63.100 0.070 0.000 0.822 337 P CB 0.027 31.760 31.700 0.054 0.000 0.784 338 D N -1.345 119.083 120.400 0.045 0.000 2.213 338 D HA -0.052 4.586 4.640 -0.004 0.000 0.205 338 D C 0.484 176.801 176.300 0.027 0.000 0.961 338 D CA 0.911 54.931 54.000 0.034 0.000 0.853 338 D CB -0.290 40.527 40.800 0.028 0.000 0.967 338 D HN 0.105 nan 8.370 nan 0.000 0.496 339 K N 1.158 121.571 120.400 0.021 0.000 2.143 339 K HA 0.270 4.588 4.320 -0.004 0.000 0.272 339 K C -0.176 176.417 176.600 -0.011 0.000 1.001 339 K CA -0.624 55.661 56.287 -0.003 0.000 0.915 339 K CB 1.869 34.355 32.500 -0.022 0.000 1.047 339 K HN 0.014 nan 8.250 nan 0.000 0.458 340 E N 2.406 122.593 120.200 -0.021 0.000 2.217 340 E HA 0.091 4.438 4.350 -0.004 0.000 0.279 340 E C -1.004 175.558 176.600 -0.062 0.000 1.068 340 E CA -0.113 56.276 56.400 -0.017 0.000 0.882 340 E CB 0.451 30.140 29.700 -0.017 0.000 1.039 340 E HN 0.218 nan 8.360 nan 0.000 0.418 341 R N 3.399 123.856 120.500 -0.072 0.000 2.686 341 R HA 0.545 4.883 4.340 -0.004 0.000 0.286 341 R C -0.766 175.583 176.300 0.081 0.000 0.969 341 R CA -0.835 55.178 56.100 -0.145 0.000 0.898 341 R CB 1.493 31.336 30.300 -0.761 0.000 1.183 341 R HN 0.332 nan 8.270 nan 0.000 0.456 342 K N 1.940 122.436 120.400 0.159 0.000 2.444 342 K HA 0.578 4.896 4.320 -0.004 0.000 0.252 342 K C -1.096 175.827 176.600 0.539 0.000 0.993 342 K CA -0.746 55.698 56.287 0.261 0.000 0.847 342 K CB 2.595 35.053 32.500 -0.071 0.000 1.340 342 K HN 0.557 nan 8.250 nan 0.000 0.446 343 M N 2.752 122.665 119.600 0.520 0.000 2.294 343 M HA 0.433 4.910 4.480 -0.004 0.000 0.280 343 M C -1.733 174.774 176.300 0.345 0.000 1.085 343 M CA -0.597 54.973 55.300 0.451 0.000 0.969 343 M CB 1.557 34.358 32.600 0.336 0.000 1.770 343 M HN 0.697 nan 8.290 nan 0.000 0.485 344 I N -0.299 120.437 120.570 0.276 0.000 3.074 344 I HA 0.807 4.974 4.170 -0.004 0.000 0.310 344 I C -1.251 174.947 176.117 0.135 0.000 1.153 344 I CA -0.642 60.776 61.300 0.197 0.000 0.993 344 I CB 2.811 40.949 38.000 0.230 0.000 1.237 344 I HN 0.518 nan 8.210 nan 0.000 0.443 345 T N 4.228 118.853 114.554 0.118 0.000 2.848 345 T HA 0.568 4.916 4.350 -0.004 0.000 0.285 345 T C -0.275 174.483 174.700 0.097 0.000 0.995 345 T CA -0.325 61.842 62.100 0.111 0.000 0.970 345 T CB 1.507 70.418 68.868 0.071 0.000 0.976 345 T HN 0.386 nan 8.240 nan 0.000 0.441 346 I N 2.699 123.334 120.570 0.108 0.000 2.395 346 I HA 0.351 4.519 4.170 -0.004 0.000 0.289 346 I C 0.849 176.993 176.117 0.045 0.000 1.023 346 I CA -0.654 60.682 61.300 0.059 0.000 1.350 346 I CB 0.942 38.947 38.000 0.009 0.000 1.409 346 I HN 0.322 nan 8.210 nan 0.000 0.507 347 R N 3.840 124.362 120.500 0.036 0.000 2.298 347 R HA 0.328 4.665 4.340 -0.004 0.000 0.310 347 R C 1.005 177.344 176.300 0.064 0.000 1.068 347 R CA 1.011 57.132 56.100 0.035 0.000 0.957 347 R CB 0.667 30.987 30.300 0.033 0.000 1.003 347 R HN 0.985 nan 8.270 nan 0.000 0.454 348 G N 2.039 110.904 108.800 0.108 0.000 2.284 348 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.247 348 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.247 348 G C 0.107 175.218 174.900 0.351 0.000 1.012 348 G CA 0.328 45.589 45.100 0.269 0.000 0.618 348 G HN 0.747 nan 8.290 nan 0.000 0.521 349 S N 0.168 115.986 115.700 0.195 0.000 2.579 349 S HA 0.632 5.100 4.470 -0.004 0.000 0.275 349 S C 0.632 175.376 174.600 0.240 0.000 1.345 349 S CA 0.172 58.440 58.200 0.113 0.000 1.031 349 S CB 1.856 65.044 63.200 -0.021 0.000 0.892 349 S HN 1.856 nan 8.310 nan 0.000 0.529 350 V N -0.484 119.507 119.914 0.129 0.000 3.096 350 V HA 0.479 4.596 4.120 -0.004 0.000 0.319 350 V C 1.448 177.703 176.094 0.269 0.000 1.103 350 V CA -0.701 61.725 62.300 0.209 0.000 1.016 350 V CB 0.564 32.428 31.823 0.068 0.000 1.090 350 V HN 1.011 nan 8.190 nan 0.000 0.449 351 H N 0.677 119.895 119.070 0.247 0.000 2.357 351 H HA -0.139 4.414 4.556 -0.004 0.000 0.296 351 H C 1.962 177.463 175.328 0.288 0.000 1.108 351 H CA 2.849 59.062 56.048 0.275 0.000 1.273 351 H CB 0.178 30.021 29.762 0.134 0.000 1.367 351 H HN 0.713 nan 8.280 nan 0.000 0.498 352 Q N -0.138 119.736 119.800 0.123 0.000 2.432 352 Q HA -0.024 4.314 4.340 -0.004 0.000 0.205 352 Q C 1.763 177.667 176.000 -0.160 0.000 0.945 352 Q CA 0.460 56.247 55.803 -0.027 0.000 0.924 352 Q CB -0.212 28.523 28.738 -0.005 0.000 1.016 352 Q HN 0.626 nan 8.270 nan 0.000 0.503 353 N N -0.188 118.390 118.700 -0.204 0.000 2.258 353 N HA -0.159 4.579 4.740 -0.004 0.000 0.187 353 N C 0.915 176.142 175.510 -0.473 0.000 1.012 353 N CA 1.063 53.874 53.050 -0.399 0.000 0.870 353 N CB -0.075 38.137 38.487 -0.458 0.000 0.977 353 N HN 0.158 nan 8.380 nan 0.000 0.434 354 F N 0.082 119.878 119.950 -0.257 0.000 2.512 354 F HA 0.279 4.803 4.527 -0.004 0.000 0.296 354 F C 1.261 176.929 175.800 -0.219 0.000 1.110 354 F CA -0.069 57.785 58.000 -0.243 0.000 1.446 354 F CB -0.078 38.732 39.000 -0.316 0.000 1.092 354 F HN -0.074 nan 8.300 nan 0.000 0.554 355 A N -0.282 122.403 122.820 -0.226 0.000 2.269 355 A HA 0.356 4.674 4.320 -0.004 0.000 0.327 355 A C 0.653 178.120 177.584 -0.195 0.000 1.112 355 A CA -0.502 51.306 52.037 -0.382 0.000 0.865 355 A CB 0.350 19.035 19.000 -0.526 0.000 1.227 355 A HN 0.058 nan 8.150 nan 0.000 0.498 356 D N -0.106 120.203 120.400 -0.153 0.000 2.317 356 D HA -0.026 4.612 4.640 -0.004 0.000 0.211 356 D C 0.983 177.242 176.300 -0.068 0.000 0.966 356 D CA 1.059 55.066 54.000 0.012 0.000 0.876 356 D CB -0.181 40.610 40.800 -0.014 0.000 0.927 356 D HN 0.531 nan 8.370 nan 0.000 0.519 357 F N 0.646 120.576 119.950 -0.032 0.000 2.451 357 F HA -0.105 4.419 4.527 -0.004 0.000 0.299 357 F C 2.490 178.180 175.800 -0.183 0.000 1.101 357 F CA 0.748 58.706 58.000 -0.070 0.000 1.436 357 F CB -0.282 38.671 39.000 -0.078 0.000 1.074 357 F HN -0.102 nan 8.300 nan 0.000 0.553 358 T N -0.922 113.516 114.554 -0.194 0.000 2.977 358 T HA -0.167 4.181 4.350 -0.004 0.000 0.271 358 T C 1.271 175.619 174.700 -0.587 0.000 1.105 358 T CA 1.282 63.110 62.100 -0.454 0.000 1.116 358 T CB -0.379 68.075 68.868 -0.690 0.000 0.878 358 T HN 0.195 nan 8.240 nan 0.000 0.509 359 F N -0.369 119.469 119.950 -0.187 0.000 2.678 359 F HA 0.526 5.050 4.527 -0.004 0.000 0.305 359 F C 1.935 177.604 175.800 -0.218 0.000 1.090 359 F CA -0.199 57.670 58.000 -0.218 0.000 1.272 359 F CB 0.005 38.823 39.000 -0.303 0.000 1.060 359 F HN 0.104 nan 8.300 nan 0.000 0.576 360 A N -0.322 122.458 122.820 -0.066 0.000 2.195 360 A HA 0.223 4.541 4.320 -0.004 0.000 0.210 360 A C 1.175 178.910 177.584 0.252 0.000 1.165 360 A CA 1.004 53.017 52.037 -0.040 0.000 0.806 360 A CB -0.529 18.259 19.000 -0.353 0.000 0.847 360 A HN 0.250 nan 8.150 nan 0.000 0.482 361 T N -4.264 110.402 114.554 0.186 0.000 2.864 361 T HA 0.616 4.964 4.350 -0.004 0.000 0.289 361 T C 0.482 175.242 174.700 0.099 0.000 1.082 361 T CA -0.098 62.121 62.100 0.198 0.000 1.009 361 T CB 1.156 70.165 68.868 0.235 0.000 1.234 361 T HN 0.519 nan 8.240 nan 0.000 0.526 362 G N 0.286 109.136 108.800 0.082 0.000 2.634 362 G HA2 0.321 4.278 3.960 -0.004 0.000 0.255 362 G HA3 0.321 4.278 3.960 -0.004 0.000 0.255 362 G C 0.755 175.680 174.900 0.042 0.000 1.205 362 G CA -0.681 44.448 45.100 0.049 0.000 0.884 362 G HN 0.797 nan 8.290 nan 0.000 0.549 363 K N 0.008 120.424 120.400 0.027 0.000 2.020 363 K HA -0.134 4.183 4.320 -0.004 0.000 0.212 363 K C 2.473 179.100 176.600 0.046 0.000 1.050 363 K CA 1.330 57.632 56.287 0.025 0.000 0.929 363 K CB -0.311 32.192 32.500 0.005 0.000 0.714 363 K HN 0.522 nan 8.250 nan 0.000 0.443 364 I N 1.123 121.713 120.570 0.033 0.000 2.142 364 I HA -0.280 3.887 4.170 -0.004 0.000 0.240 364 I C 2.296 178.450 176.117 0.062 0.000 1.078 364 I CA 0.851 62.174 61.300 0.038 0.000 1.343 364 I CB -0.278 37.732 38.000 0.017 0.000 1.046 364 I HN 0.057 nan 8.210 nan 0.000 0.405 365 I N 1.059 121.663 120.570 0.057 0.000 2.163 365 I HA -0.217 3.951 4.170 -0.004 0.000 0.243 365 I C 2.742 178.901 176.117 0.071 0.000 1.085 365 I CA 1.889 63.229 61.300 0.067 0.000 1.347 365 I CB -2.222 35.827 38.000 0.081 0.000 1.044 365 I HN 0.278 nan 8.210 nan 0.000 0.408 366 G N -0.122 108.721 108.800 0.071 0.000 2.529 366 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.219 366 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.219 366 G C 1.716 176.635 174.900 0.031 0.000 1.177 366 G CA 1.531 46.660 45.100 0.048 0.000 0.773 366 G HN 0.474 nan 8.290 nan 0.000 0.573 367 H N 0.035 119.089 119.070 -0.027 0.000 2.423 367 H HA 0.114 4.668 4.556 -0.004 0.000 0.297 367 H C 2.758 178.063 175.328 -0.039 0.000 1.075 367 H CA 1.488 57.510 56.048 -0.043 0.000 1.342 367 H CB -0.063 29.671 29.762 -0.047 0.000 1.395 367 H HN 0.321 nan 8.280 nan 0.000 0.530 368 M N -0.247 119.397 119.600 0.074 0.000 2.065 368 M HA -0.163 4.315 4.480 -0.004 0.000 0.259 368 M C 1.713 177.994 176.300 -0.033 0.000 1.069 368 M CA 1.552 56.868 55.300 0.028 0.000 1.110 368 M CB -0.261 32.361 32.600 0.037 0.000 1.328 368 M HN 0.270 nan 8.290 nan 0.000 0.405 369 L N -0.201 121.007 121.223 -0.025 0.000 2.591 369 L HA 0.058 4.396 4.340 -0.004 0.000 0.228 369 L C 0.303 177.130 176.870 -0.071 0.000 1.133 369 L CA 0.050 54.867 54.840 -0.038 0.000 0.880 369 L CB -0.471 41.586 42.059 -0.004 0.000 1.033 369 L HN 0.315 nan 8.230 nan 0.000 0.450 370 K N -0.403 119.921 120.400 -0.126 0.000 3.167 370 K HA -0.182 4.136 4.320 -0.004 0.000 0.272 370 K C 0.727 177.272 176.600 -0.092 0.000 1.137 370 K CA 0.215 56.404 56.287 -0.163 0.000 0.800 370 K CB -1.814 30.603 32.500 -0.138 0.000 1.253 370 K HN 0.311 nan 8.250 nan 0.000 0.497 371 L N -0.621 120.557 121.223 -0.074 0.000 2.418 371 L HA 0.046 4.383 4.340 -0.004 0.000 0.218 371 L C 0.672 177.474 176.870 -0.113 0.000 1.125 371 L CA 0.759 55.563 54.840 -0.060 0.000 0.835 371 L CB -0.025 42.031 42.059 -0.007 0.000 0.953 371 L HN 0.147 nan 8.230 nan 0.000 0.454 372 K N -0.677 119.656 120.400 -0.112 0.000 2.435 372 K HA 0.598 4.916 4.320 -0.004 0.000 0.251 372 K C -0.165 176.382 176.600 -0.089 0.000 0.954 372 K CA -0.517 55.709 56.287 -0.101 0.000 0.820 372 K CB 2.361 34.839 32.500 -0.038 0.000 1.292 372 K HN -0.069 nan 8.250 nan 0.000 0.436 373 G N 0.023 108.802 108.800 -0.035 0.000 3.107 373 G HA2 0.097 4.055 3.960 -0.004 0.000 0.232 373 G HA3 0.097 4.055 3.960 -0.004 0.000 0.232 373 G C -0.110 174.869 174.900 0.132 0.000 1.339 373 G CA -0.281 44.828 45.100 0.015 0.000 1.033 373 G HN 0.550 nan 8.290 nan 0.000 0.567 374 D N -0.689 119.794 120.400 0.138 0.000 2.084 374 D HA -0.068 4.569 4.640 -0.004 0.000 0.194 374 D C 1.411 177.742 176.300 0.053 0.000 0.990 374 D CA 0.440 54.503 54.000 0.105 0.000 0.826 374 D CB -0.127 40.749 40.800 0.127 0.000 0.971 374 D HN 0.224 nan 8.370 nan 0.000 0.453 375 I N 1.146 121.744 120.570 0.046 0.000 2.813 375 I HA -0.097 4.071 4.170 -0.004 0.000 0.287 375 I C 0.492 176.599 176.117 -0.016 0.000 1.196 375 I CA -0.293 61.014 61.300 0.011 0.000 1.421 375 I CB 0.589 38.590 38.000 0.002 0.000 1.365 375 I HN -0.005 nan 8.210 nan 0.000 0.591 376 D N 4.827 125.214 120.400 -0.022 0.000 2.339 376 D HA 0.043 4.680 4.640 -0.004 0.000 0.245 376 D C 0.681 176.939 176.300 -0.070 0.000 1.115 376 D CA -0.069 53.910 54.000 -0.034 0.000 0.917 376 D CB 1.818 42.609 40.800 -0.015 0.000 1.192 376 D HN 0.600 nan 8.370 nan 0.000 0.428 377 S N 2.316 117.951 115.700 -0.109 0.000 2.351 377 S HA -0.174 4.294 4.470 -0.004 0.000 0.220 377 S C 1.600 176.195 174.600 -0.009 0.000 1.035 377 S CA 1.020 59.099 58.200 -0.201 0.000 1.031 377 S CB -0.326 62.618 63.200 -0.427 0.000 0.928 377 S HN 0.594 nan 8.310 nan 0.000 0.433 378 N N 1.140 119.923 118.700 0.137 0.000 2.149 378 N HA -0.081 4.657 4.740 -0.004 0.000 0.188 378 N C 1.755 177.288 175.510 0.038 0.000 1.019 378 N CA 0.927 54.068 53.050 0.152 0.000 0.857 378 N CB -0.626 37.911 38.487 0.084 0.000 0.997 378 N HN 0.203 nan 8.380 nan 0.000 0.426 379 V N 1.696 121.612 119.914 0.003 0.000 2.307 379 V HA -0.156 3.962 4.120 -0.004 0.000 0.245 379 V C 2.488 178.555 176.094 -0.045 0.000 1.045 379 V CA 1.774 64.062 62.300 -0.019 0.000 1.024 379 V CB -0.811 31.003 31.823 -0.014 0.000 0.651 379 V HN 0.304 nan 8.190 nan 0.000 0.449 380 A N -0.579 122.196 122.820 -0.075 0.000 1.930 380 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 380 A C 2.110 179.611 177.584 -0.139 0.000 1.175 380 A CA 1.881 53.841 52.037 -0.127 0.000 0.627 380 A CB -0.486 18.394 19.000 -0.200 0.000 0.815 380 A HN 0.456 nan 8.150 nan 0.000 0.443 381 I N 0.138 120.655 120.570 -0.087 0.000 2.353 381 I HA -0.132 4.036 4.170 -0.004 0.000 0.248 381 I C 1.421 177.500 176.117 -0.063 0.000 1.119 381 I CA 1.452 62.727 61.300 -0.042 0.000 1.417 381 I CB -0.285 37.787 38.000 0.120 0.000 1.078 381 I HN 0.217 nan 8.210 nan 0.000 0.421 382 D N 0.251 120.608 120.400 -0.071 0.000 2.123 382 D HA -0.200 4.438 4.640 -0.004 0.000 0.196 382 D C 2.275 178.476 176.300 -0.165 0.000 0.992 382 D CA 1.373 55.298 54.000 -0.124 0.000 0.833 382 D CB -0.279 40.463 40.800 -0.096 0.000 0.954 382 D HN 0.312 nan 8.370 nan 0.000 0.455 383 L N 0.084 121.242 121.223 -0.107 0.000 1.961 383 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 383 L C 2.545 179.375 176.870 -0.067 0.000 1.075 383 L CA 1.246 56.037 54.840 -0.081 0.000 0.749 383 L CB -0.660 41.380 42.059 -0.032 0.000 0.890 383 L HN -0.014 nan 8.230 nan 0.000 0.433 384 S N -0.046 115.638 115.700 -0.027 0.000 2.393 384 S HA -0.296 4.172 4.470 -0.004 0.000 0.234 384 S C 1.854 176.434 174.600 -0.033 0.000 1.064 384 S CA 2.247 60.463 58.200 0.027 0.000 1.088 384 S CB -0.354 62.925 63.200 0.131 0.000 0.939 384 S HN 0.423 nan 8.310 nan 0.000 0.448 385 N N 0.734 119.372 118.700 -0.104 0.000 2.106 385 N HA -0.004 4.733 4.740 -0.004 0.000 0.188 385 N C 1.760 177.087 175.510 -0.305 0.000 1.029 385 N CA 1.176 54.117 53.050 -0.181 0.000 0.848 385 N CB -0.380 37.989 38.487 -0.197 0.000 1.007 385 N HN 0.520 nan 8.380 nan 0.000 0.423 386 K N 0.975 121.098 120.400 -0.461 0.000 2.002 386 K HA 0.005 4.323 4.320 -0.004 0.000 0.209 386 K C 2.141 178.659 176.600 -0.138 0.000 1.048 386 K CA 1.303 57.172 56.287 -0.697 0.000 0.930 386 K CB -0.270 31.500 32.500 -1.217 0.000 0.714 386 K HN 0.102 nan 8.250 nan 0.000 0.438 387 A N 1.273 124.100 122.820 0.011 0.000 1.903 387 A HA -0.273 4.045 4.320 -0.004 0.000 0.219 387 A C 2.270 180.088 177.584 0.390 0.000 1.191 387 A CA 2.434 54.636 52.037 0.276 0.000 0.638 387 A CB -0.877 18.300 19.000 0.296 0.000 0.823 387 A HN 0.247 nan 8.150 nan 0.000 0.451 388 S N -0.395 115.426 115.700 0.201 0.000 2.368 388 S HA -0.065 4.402 4.470 -0.004 0.000 0.224 388 S C 1.827 176.536 174.600 0.181 0.000 1.029 388 S CA 1.440 59.764 58.200 0.205 0.000 0.988 388 S CB -0.468 62.742 63.200 0.017 0.000 0.838 388 S HN 0.493 nan 8.310 nan 0.000 0.462 389 L N 1.140 122.364 121.223 0.001 0.000 2.083 389 L HA -0.144 4.194 4.340 -0.004 0.000 0.209 389 L C 2.739 179.805 176.870 0.328 0.000 1.083 389 L CA 1.197 56.008 54.840 -0.048 0.000 0.752 389 L CB -0.648 41.065 42.059 -0.577 0.000 0.899 389 L HN 0.316 nan 8.230 nan 0.000 0.433 390 A N -0.284 122.775 122.820 0.398 0.000 1.873 390 A HA -0.248 4.070 4.320 -0.004 0.000 0.215 390 A C 2.187 179.963 177.584 0.319 0.000 1.186 390 A CA 1.427 53.707 52.037 0.406 0.000 0.616 390 A CB -0.837 18.401 19.000 0.397 0.000 0.823 390 A HN 0.384 nan 8.150 nan 0.000 0.442 391 F N 0.633 120.703 119.950 0.200 0.000 2.134 391 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 391 F C 1.919 177.876 175.800 0.261 0.000 1.097 391 F CA 1.527 59.627 58.000 0.167 0.000 1.264 391 F CB -0.167 38.898 39.000 0.108 0.000 1.001 391 F HN 0.137 nan 8.300 nan 0.000 0.479 392 L N 0.066 121.534 121.223 0.409 0.000 1.989 392 L HA -0.292 4.046 4.340 -0.004 0.000 0.211 392 L C 2.611 179.636 176.870 0.258 0.000 1.071 392 L CA 2.036 57.083 54.840 0.345 0.000 0.749 392 L CB -1.071 41.237 42.059 0.414 0.000 0.890 392 L HN 0.258 nan 8.230 nan 0.000 0.431 393 Q N 0.484 120.468 119.800 0.308 0.000 2.152 393 Q HA -0.279 4.059 4.340 -0.004 0.000 0.206 393 Q C 2.181 178.149 176.000 -0.053 0.000 0.985 393 Q CA 1.892 57.798 55.803 0.171 0.000 0.863 393 Q CB 0.038 28.911 28.738 0.225 0.000 0.904 393 Q HN 0.323 nan 8.270 nan 0.000 0.422 394 K N -0.986 119.313 120.400 -0.169 0.000 2.001 394 K HA -0.119 4.199 4.320 -0.004 0.000 0.208 394 K C 1.719 177.999 176.600 -0.534 0.000 1.048 394 K CA 1.468 57.488 56.287 -0.444 0.000 0.932 394 K CB 0.084 32.152 32.500 -0.721 0.000 0.715 394 K HN 0.417 nan 8.250 nan 0.000 0.437 395 H N -0.716 118.198 119.070 -0.259 0.000 2.551 395 H HA 0.121 4.674 4.556 -0.004 0.000 0.271 395 H C 1.342 176.617 175.328 -0.089 0.000 0.984 395 H CA 0.459 56.370 56.048 -0.229 0.000 1.164 395 H CB 0.640 30.155 29.762 -0.412 0.000 1.437 395 H HN 0.154 nan 8.280 nan 0.000 0.550 396 L N -0.740 120.502 121.223 0.030 0.000 2.638 396 L HA 0.223 4.560 4.340 -0.004 0.000 0.232 396 L C 0.988 177.847 176.870 -0.019 0.000 1.099 396 L CA 0.396 55.270 54.840 0.057 0.000 0.883 396 L CB 0.521 42.667 42.059 0.145 0.000 1.136 396 L HN 0.256 nan 8.230 nan 0.000 0.492 397 G N 1.910 110.652 108.800 -0.096 0.000 2.324 397 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.292 397 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.292 397 G C -0.111 174.582 174.900 -0.345 0.000 1.079 397 G CA -0.117 44.864 45.100 -0.200 0.000 1.026 397 G HN 0.181 nan 8.290 nan 0.000 0.506 398 L N 0.202 121.268 121.223 -0.262 0.000 2.421 398 L HA 0.460 4.798 4.340 -0.004 0.000 0.263 398 L C 0.820 177.397 176.870 -0.488 0.000 1.122 398 L CA -0.989 53.687 54.840 -0.274 0.000 0.804 398 L CB 0.795 42.822 42.059 -0.053 0.000 1.150 398 L HN 0.251 nan 8.230 nan 0.000 0.457 399 H N 2.528 121.531 119.070 -0.111 0.000 2.423 399 H HA 0.375 4.927 4.556 -0.006 0.000 0.227 399 H C -0.624 174.591 175.328 -0.190 0.000 1.596 399 H CA -0.285 55.689 56.048 -0.124 0.000 1.207 399 H CB 0.147 29.860 29.762 -0.082 0.000 1.595 399 H HN 0.446 nan 8.280 nan 0.000 0.534 400 K N 0.596 120.827 120.400 -0.283 0.000 2.213 400 K HA 0.116 4.434 4.320 -0.004 0.000 0.254 400 K C 0.795 177.134 176.600 -0.434 0.000 1.062 400 K CA -0.614 55.383 56.287 -0.483 0.000 0.884 400 K CB 1.165 32.945 32.500 -1.199 0.000 1.437 400 K HN 0.239 nan 8.250 nan 0.000 0.464 401 D N 0.034 120.170 120.400 -0.439 0.000 2.347 401 D HA -0.050 4.587 4.640 -0.004 0.000 0.213 401 D C 1.170 177.332 176.300 -0.231 0.000 0.985 401 D CA 0.599 54.447 54.000 -0.253 0.000 0.879 401 D CB -0.036 40.674 40.800 -0.149 0.000 0.919 401 D HN 0.205 nan 8.370 nan 0.000 0.526 402 F N 2.879 122.763 119.950 -0.110 0.000 2.408 402 F HA -0.084 4.442 4.527 -0.002 0.000 0.300 402 F C 1.962 177.734 175.800 -0.047 0.000 1.090 402 F CA 0.294 58.272 58.000 -0.036 0.000 1.427 402 F CB -0.893 38.283 39.000 0.293 0.000 1.070 402 F HN 0.040 nan 8.300 nan 0.000 0.549 403 D N 1.089 121.518 120.400 0.047 0.000 2.310 403 D HA -0.234 4.404 4.640 -0.004 0.000 0.212 403 D C 1.700 177.955 176.300 -0.075 0.000 0.965 403 D CA 0.970 54.979 54.000 0.016 0.000 0.879 403 D CB -0.985 39.798 40.800 -0.029 0.000 0.921 403 D HN 0.558 nan 8.370 nan 0.000 0.510 404 Q N -0.351 119.289 119.800 -0.267 0.000 2.290 404 Q HA -0.187 4.151 4.340 -0.004 0.000 0.211 404 Q C 0.752 176.564 176.000 -0.313 0.000 0.991 404 Q CA 1.253 56.812 55.803 -0.406 0.000 0.893 404 Q CB -0.683 27.644 28.738 -0.686 0.000 0.913 404 Q HN 0.409 nan 8.270 nan 0.000 0.428 405 W N 1.264 122.629 121.300 0.109 0.000 3.194 405 W HA 0.212 4.870 4.660 -0.004 0.000 0.408 405 W C 0.149 176.731 176.519 0.105 0.000 1.072 405 W CA -0.791 56.617 57.345 0.105 0.000 1.953 405 W CB 0.218 29.744 29.460 0.110 0.000 1.091 405 W HN 0.250 nan 8.180 nan 0.000 0.699 406 D N 0.267 120.798 120.400 0.218 0.000 2.219 406 D HA -0.140 4.498 4.640 -0.004 0.000 0.205 406 D C 2.160 178.550 176.300 0.150 0.000 0.970 406 D CA 1.381 55.477 54.000 0.160 0.000 0.851 406 D CB -0.527 40.322 40.800 0.082 0.000 0.943 406 D HN 0.181 nan 8.370 nan 0.000 0.488 407 C N 0.635 120.027 119.300 0.153 0.000 2.401 407 C HA -0.112 4.345 4.460 -0.004 0.000 0.276 407 C C 2.840 177.930 174.990 0.166 0.000 1.233 407 C CA 0.046 59.148 59.018 0.140 0.000 1.753 407 C CB -1.590 26.229 27.740 0.132 0.000 2.029 407 C HN 0.228 nan 8.230 nan 0.000 0.478 408 L N 0.962 122.314 121.223 0.215 0.000 2.013 408 L HA -0.169 4.169 4.340 -0.004 0.000 0.212 408 L C 2.845 179.872 176.870 0.263 0.000 1.073 408 L CA 1.921 56.899 54.840 0.229 0.000 0.753 408 L CB -0.651 41.554 42.059 0.243 0.000 0.890 408 L HN 0.281 nan 8.230 nan 0.000 0.432 409 I N -0.407 120.305 120.570 0.238 0.000 2.315 409 I HA -0.267 3.901 4.170 -0.004 0.000 0.251 409 I C 2.343 178.554 176.117 0.157 0.000 1.125 409 I CA 1.162 62.546 61.300 0.141 0.000 1.392 409 I CB -0.289 37.688 38.000 -0.039 0.000 1.065 409 I HN 0.295 nan 8.210 nan 0.000 0.424 410 E N 0.278 120.569 120.200 0.152 0.000 2.318 410 E HA 0.098 4.446 4.350 -0.004 0.000 0.193 410 E C 1.640 178.328 176.600 0.146 0.000 0.998 410 E CA 0.914 57.396 56.400 0.137 0.000 0.859 410 E CB 0.154 29.917 29.700 0.106 0.000 0.812 410 E HN 0.488 nan 8.360 nan 0.000 0.492 411 G N 2.367 111.262 108.800 0.159 0.000 2.141 411 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.164 411 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.164 411 G C -0.265 174.700 174.900 0.108 0.000 1.009 411 G CA 0.023 45.204 45.100 0.134 0.000 0.677 411 G HN 0.188 nan 8.290 nan 0.000 0.508 412 D N 0.804 121.271 120.400 0.113 0.000 2.896 412 D HA 0.498 5.135 4.640 -0.004 0.000 0.240 412 D C -0.050 176.307 176.300 0.094 0.000 1.193 412 D CA 0.112 54.169 54.000 0.096 0.000 0.983 412 D CB -0.014 40.843 40.800 0.096 0.000 1.074 412 D HN 0.405 nan 8.370 nan 0.000 0.496 413 D N -0.962 119.489 120.400 0.084 0.000 2.654 413 D HA 0.110 4.747 4.640 -0.004 0.000 0.231 413 D C 0.751 177.087 176.300 0.060 0.000 1.239 413 D CA -0.522 53.523 54.000 0.075 0.000 0.790 413 D CB 1.246 42.094 40.800 0.080 0.000 1.480 413 D HN -0.047 nan 8.370 nan 0.000 0.442 414 E N 0.454 120.684 120.200 0.051 0.000 2.187 414 E HA -0.220 4.128 4.350 -0.004 0.000 0.199 414 E C 0.440 177.064 176.600 0.041 0.000 1.004 414 E CA 1.200 57.625 56.400 0.042 0.000 0.813 414 E CB -0.254 29.468 29.700 0.037 0.000 0.736 414 E HN 0.376 nan 8.360 nan 0.000 0.468 415 N N 0.053 118.779 118.700 0.043 0.000 2.268 415 N HA 0.171 4.909 4.740 -0.004 0.000 0.204 415 N C -0.637 174.900 175.510 0.045 0.000 1.124 415 N CA -0.049 53.024 53.050 0.038 0.000 0.838 415 N CB 0.476 38.980 38.487 0.028 0.000 0.994 415 N HN -0.027 nan 8.380 nan 0.000 0.489 416 L N 0.836 122.093 121.223 0.056 0.000 2.381 416 L HA 0.603 4.941 4.340 -0.004 0.000 0.268 416 L C -0.873 176.035 176.870 0.064 0.000 0.997 416 L CA -0.961 53.921 54.840 0.070 0.000 0.818 416 L CB 2.279 44.394 42.059 0.093 0.000 1.310 416 L HN -0.083 nan 8.230 nan 0.000 0.416 417 I N 2.415 123.024 120.570 0.066 0.000 2.433 417 I HA 0.435 4.602 4.170 -0.004 0.000 0.292 417 I C -2.413 173.751 176.117 0.079 0.000 1.001 417 I CA -2.088 59.246 61.300 0.057 0.000 1.119 417 I CB 2.059 40.079 38.000 0.033 0.000 1.289 417 I HN 0.261 nan 8.210 nan 0.000 0.438 418 P HA 0.223 nan 4.420 nan 0.000 0.275 418 P C 0.592 177.937 177.300 0.074 0.000 1.227 418 P CA 0.471 63.629 63.100 0.096 0.000 0.781 418 P CB 0.833 32.580 31.700 0.079 0.000 0.906 419 G N 1.667 110.525 108.800 0.096 0.000 2.582 419 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.288 419 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.288 419 G C -0.175 174.738 174.900 0.023 0.000 1.247 419 G CA 0.488 45.614 45.100 0.044 0.000 0.972 419 G HN 0.776 nan 8.290 nan 0.000 0.557 420 T N -0.435 114.106 114.554 -0.023 0.000 2.916 420 T HA 0.535 4.883 4.350 -0.004 0.000 0.292 420 T C 1.447 176.125 174.700 -0.037 0.000 1.064 420 T CA 0.493 62.576 62.100 -0.028 0.000 1.011 420 T CB 1.253 70.086 68.868 -0.058 0.000 1.152 420 T HN 1.012 nan 8.240 nan 0.000 0.510 421 N N 2.302 120.978 118.700 -0.040 0.000 2.459 421 N HA 0.017 4.755 4.740 -0.004 0.000 0.181 421 N C 0.633 176.112 175.510 -0.052 0.000 1.046 421 N CA 0.391 53.413 53.050 -0.046 0.000 0.904 421 N CB -0.551 37.903 38.487 -0.055 0.000 0.964 421 N HN 0.651 nan 8.380 nan 0.000 0.444 422 I N 1.730 122.264 120.570 -0.061 0.000 2.421 422 I HA 0.063 4.231 4.170 -0.004 0.000 0.291 422 I C 0.300 176.372 176.117 -0.076 0.000 1.089 422 I CA -0.163 61.097 61.300 -0.066 0.000 1.354 422 I CB 0.293 38.248 38.000 -0.077 0.000 1.413 422 I HN -0.110 nan 8.210 nan 0.000 0.513 423 N N 2.839 121.499 118.700 -0.065 0.000 2.236 423 N HA -0.017 4.721 4.740 -0.004 0.000 0.196 423 N C 0.729 176.195 175.510 -0.073 0.000 1.114 423 N CA 0.144 53.154 53.050 -0.067 0.000 0.859 423 N CB 0.296 38.753 38.487 -0.050 0.000 0.982 423 N HN 0.608 nan 8.380 nan 0.000 0.493 424 T N 0.001 114.511 114.554 -0.074 0.000 2.916 424 T HA 0.247 4.595 4.350 -0.004 0.000 0.303 424 T C -0.101 174.546 174.700 -0.089 0.000 1.025 424 T CA 0.415 62.471 62.100 -0.072 0.000 1.142 424 T CB 0.392 69.223 68.868 -0.062 0.000 0.947 424 T HN -0.057 nan 8.240 nan 0.000 0.544 425 T N 5.524 120.031 114.554 -0.078 0.000 2.923 425 T HA 0.385 4.732 4.350 -0.004 0.000 0.311 425 T C -0.048 174.610 174.700 -0.070 0.000 1.183 425 T CA -0.946 61.106 62.100 -0.080 0.000 1.020 425 T CB 1.168 69.995 68.868 -0.068 0.000 1.165 425 T HN 0.925 nan 8.240 nan 0.000 0.482 426 N N 0.000 118.656 118.700 -0.074 0.000 1.763 426 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 426 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 426 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 426 N HN 0.000 nan 8.380 nan 0.000 0.667