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 1u2c_1_A DATA FIRST_RESID 58 DATA SEQUENCE AVPTVVGIPD GTAVVGRSFR VSIPTDLIAS SGEIIKVSAA GKEALPSWLH DATA SEQUENCE WDPHSHILEG LPLDTDKGVH YISVSAARLG ANGSHVPQTS SVFSIEVYPE DATA SEQUENCE DHNXXXXXXX XXXXXXXXXX XAcAADEPVT VLTVILDADL TKMTPKQRID DATA SEQUENCE LLNRMQSFSE VELHNMKLVP VVNNRLFDMS AFMAGPGNAK KVVENGALLS DATA SEQUENCE WKLGcSLNQN SVPDIRGVET PAREGAMSAQ LGYPVVGWHI ANKKPT 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.584 177.584 -0.001 0.000 1.274 58 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 58 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 59 V N 0.512 120.425 119.914 -0.001 0.000 2.356 59 V HA 0.611 4.731 4.120 -0.001 0.000 0.258 59 V C -1.431 174.663 176.094 -0.001 0.000 1.065 59 V CA -1.320 60.979 62.300 -0.001 0.000 0.935 59 V CB -0.076 31.746 31.823 -0.001 0.000 1.061 59 V HN 0.497 nan 8.190 nan 0.000 0.484 60 P HA 0.304 nan 4.420 nan 0.000 0.271 60 P C -0.047 177.252 177.300 -0.001 0.000 1.218 60 P CA 0.245 63.344 63.100 -0.001 0.000 0.780 60 P CB 1.257 32.957 31.700 -0.000 0.000 0.901 61 T N -0.730 113.823 114.554 -0.002 0.000 2.823 61 T HA 0.457 4.807 4.350 -0.001 0.000 0.279 61 T C -0.433 174.265 174.700 -0.003 0.000 0.998 61 T CA -0.787 61.311 62.100 -0.003 0.000 0.994 61 T CB 1.453 70.318 68.868 -0.005 0.000 0.960 61 T HN 0.325 nan 8.240 nan 0.000 0.448 62 V N 4.039 123.952 119.914 -0.002 0.000 2.513 62 V HA 0.778 4.897 4.120 -0.001 0.000 0.299 62 V C -1.003 175.090 176.094 -0.002 0.000 1.035 62 V CA -0.571 61.729 62.300 0.000 0.000 0.889 62 V CB 1.626 33.451 31.823 0.004 0.000 0.988 62 V HN 0.939 nan 8.190 nan 0.000 0.440 63 V N 6.068 125.980 119.914 -0.004 0.000 2.459 63 V HA 0.748 4.868 4.120 -0.001 0.000 0.295 63 V C 0.766 176.857 176.094 -0.005 0.000 1.029 63 V CA 0.070 62.364 62.300 -0.011 0.000 0.874 63 V CB 1.566 33.375 31.823 -0.022 0.000 0.985 63 V HN 1.102 nan 8.190 nan 0.000 0.438 64 G N 4.545 113.341 108.800 -0.008 0.000 2.348 64 G HA2 0.726 4.686 3.960 -0.001 0.000 0.312 64 G HA3 0.726 4.686 3.960 -0.001 0.000 0.312 64 G C -0.859 174.021 174.900 -0.034 0.000 1.126 64 G CA -0.469 44.631 45.100 0.000 0.000 0.865 64 G HN 0.605 nan 8.290 nan 0.000 0.474 65 I N 3.241 123.785 120.570 -0.044 0.000 2.433 65 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 65 I C -1.794 174.248 176.117 -0.126 0.000 1.001 65 I CA -2.084 59.114 61.300 -0.170 0.000 1.119 65 I CB 2.601 40.365 38.000 -0.394 0.000 1.289 65 I HN 0.343 nan 8.210 nan 0.000 0.438 66 P HA 0.109 nan 4.420 nan 0.000 0.272 66 P C -1.046 176.267 177.300 0.020 0.000 1.230 66 P CA -0.277 62.804 63.100 -0.031 0.000 0.788 66 P CB 0.712 32.395 31.700 -0.029 0.000 0.949 67 D N -0.165 120.314 120.400 0.131 0.000 2.362 67 D HA 0.400 5.039 4.640 -0.001 0.000 0.242 67 D C 0.790 177.234 176.300 0.240 0.000 1.132 67 D CA 0.481 54.627 54.000 0.242 0.000 0.907 67 D CB 0.636 41.529 40.800 0.155 0.000 1.195 67 D HN 0.472 nan 8.370 nan 0.000 0.429 68 G N -0.822 108.187 108.800 0.347 0.000 2.537 68 G HA2 0.545 4.505 3.960 -0.001 0.000 0.323 68 G HA3 0.545 4.505 3.960 -0.001 0.000 0.323 68 G C -0.875 174.218 174.900 0.321 0.000 1.207 68 G CA -0.452 44.876 45.100 0.380 0.000 0.976 68 G HN 0.362 nan 8.290 nan 0.000 0.487 69 T N -1.525 113.258 114.554 0.383 0.000 2.893 69 T HA 0.747 5.097 4.350 -0.001 0.000 0.291 69 T C -0.493 174.427 174.700 0.365 0.000 1.028 69 T CA 0.142 62.451 62.100 0.349 0.000 0.995 69 T CB 1.446 70.508 68.868 0.323 0.000 1.051 69 T HN 1.450 nan 8.240 nan 0.000 0.470 70 A N 2.563 125.536 122.820 0.255 0.000 2.594 70 A HA 0.852 5.172 4.320 -0.001 0.000 0.291 70 A C -1.546 176.116 177.584 0.130 0.000 1.105 70 A CA -0.631 51.500 52.037 0.158 0.000 0.694 70 A CB 1.728 20.613 19.000 -0.191 0.000 1.291 70 A HN 0.824 nan 8.150 nan 0.000 0.410 71 V N 0.458 120.405 119.914 0.055 0.000 2.709 71 V HA 0.419 4.538 4.120 -0.001 0.000 0.308 71 V C 0.031 176.075 176.094 -0.083 0.000 1.062 71 V CA -0.814 61.483 62.300 -0.005 0.000 0.901 71 V CB 1.701 33.503 31.823 -0.034 0.000 1.003 71 V HN 0.765 nan 8.190 nan 0.000 0.425 72 V N 3.838 123.678 119.914 -0.123 0.000 2.617 72 V HA 0.334 4.454 4.120 -0.001 0.000 0.304 72 V C 1.538 177.597 176.094 -0.058 0.000 1.040 72 V CA 1.922 64.146 62.300 -0.126 0.000 1.149 72 V CB 0.302 32.058 31.823 -0.113 0.000 0.914 72 V HN 1.440 nan 8.190 nan 0.000 0.487 73 G N 4.170 112.960 108.800 -0.017 0.000 2.184 73 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.264 73 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.264 73 G C 0.229 175.197 174.900 0.114 0.000 0.975 73 G CA 0.004 45.138 45.100 0.058 0.000 0.642 73 G HN 0.555 nan 8.290 nan 0.000 0.536 74 R N 0.537 121.103 120.500 0.111 0.000 2.711 74 R HA 0.616 4.956 4.340 -0.001 0.000 0.284 74 R C 0.623 177.043 176.300 0.201 0.000 0.968 74 R CA 0.034 56.236 56.100 0.169 0.000 0.924 74 R CB 1.433 31.845 30.300 0.187 0.000 1.162 74 R HN 0.600 nan 8.270 nan 0.000 0.465 75 S N 1.420 117.249 115.700 0.215 0.000 2.562 75 S HA 0.308 4.778 4.470 -0.001 0.000 0.281 75 S C -0.167 174.632 174.600 0.331 0.000 1.333 75 S CA -0.367 57.983 58.200 0.251 0.000 1.052 75 S CB 0.394 63.711 63.200 0.196 0.000 0.884 75 S HN 0.485 nan 8.310 nan 0.000 0.506 76 F N 3.096 123.179 119.950 0.222 0.000 2.518 76 F HA 0.681 5.207 4.527 -0.001 0.000 0.323 76 F C -0.447 175.475 175.800 0.203 0.000 1.129 76 F CA -0.951 57.195 58.000 0.243 0.000 0.920 76 F CB 1.705 40.944 39.000 0.398 0.000 1.160 76 F HN 0.904 nan 8.300 nan 0.000 0.440 77 R N 5.167 125.322 120.500 -0.574 0.000 2.535 77 R HA 0.765 5.105 4.340 -0.001 0.000 0.274 77 R C -2.281 173.716 176.300 -0.505 0.000 1.090 77 R CA -0.958 54.913 56.100 -0.381 0.000 0.930 77 R CB 1.493 31.730 30.300 -0.104 0.000 1.223 77 R HN 0.542 nan 8.270 nan 0.000 0.441 78 V N -0.868 118.849 119.914 -0.328 0.000 2.925 78 V HA 0.691 4.811 4.120 -0.001 0.000 0.311 78 V C -0.506 175.583 176.094 -0.008 0.000 1.104 78 V CA -0.825 61.361 62.300 -0.190 0.000 0.954 78 V CB 2.004 33.728 31.823 -0.164 0.000 1.022 78 V HN 0.812 nan 8.190 nan 0.000 0.427 79 S N 3.714 119.409 115.700 -0.009 0.000 2.513 79 S HA 0.680 5.150 4.470 -0.001 0.000 0.276 79 S C -0.345 174.288 174.600 0.054 0.000 1.254 79 S CA -0.601 57.635 58.200 0.060 0.000 1.053 79 S CB 0.199 63.415 63.200 0.028 0.000 0.958 79 S HN 0.613 nan 8.310 nan 0.000 0.491 80 I N 7.205 127.871 120.570 0.160 0.000 2.339 80 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 80 I C -1.878 174.256 176.117 0.028 0.000 0.994 80 I CA -2.713 58.627 61.300 0.067 0.000 1.191 80 I CB 1.337 39.391 38.000 0.091 0.000 1.343 80 I HN 0.508 nan 8.210 nan 0.000 0.458 81 P HA 0.024 nan 4.420 nan 0.000 0.235 81 P C 1.018 178.250 177.300 -0.114 0.000 1.720 81 P CA 0.009 63.058 63.100 -0.085 0.000 1.003 81 P CB -0.636 31.017 31.700 -0.079 0.000 1.968 82 T N -2.562 111.884 114.554 -0.180 0.000 2.778 82 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 82 T C 1.180 175.787 174.700 -0.155 0.000 1.050 82 T CA 1.298 63.290 62.100 -0.181 0.000 1.137 82 T CB -0.632 68.056 68.868 -0.299 0.000 0.860 82 T HN 0.095 nan 8.240 nan 0.000 0.468 83 D N 1.138 121.431 120.400 -0.178 0.000 2.144 83 D HA -0.017 4.623 4.640 -0.001 0.000 0.199 83 D C 1.992 178.258 176.300 -0.056 0.000 0.984 83 D CA 0.631 54.574 54.000 -0.095 0.000 0.834 83 D CB -0.185 40.571 40.800 -0.074 0.000 0.955 83 D HN 0.298 nan 8.370 nan 0.000 0.465 84 L N -0.048 121.140 121.223 -0.058 0.000 2.162 84 L HA 0.014 4.353 4.340 -0.001 0.000 0.205 84 L C 2.181 179.031 176.870 -0.033 0.000 1.086 84 L CA 0.662 55.479 54.840 -0.039 0.000 0.778 84 L CB -0.778 41.257 42.059 -0.040 0.000 0.928 84 L HN 0.030 nan 8.230 nan 0.000 0.446 85 I N -0.126 120.420 120.570 -0.040 0.000 2.353 85 I HA -0.048 4.122 4.170 -0.001 0.000 0.248 85 I C 1.381 177.488 176.117 -0.018 0.000 1.119 85 I CA 0.595 61.878 61.300 -0.028 0.000 1.417 85 I CB -0.420 37.560 38.000 -0.035 0.000 1.078 85 I HN 0.087 nan 8.210 nan 0.000 0.421 86 A N -0.727 122.082 122.820 -0.019 0.000 2.344 86 A HA 0.841 5.160 4.320 -0.001 0.000 0.307 86 A C -0.026 177.555 177.584 -0.004 0.000 1.151 86 A CA -0.052 51.983 52.037 -0.004 0.000 0.842 86 A CB 0.955 19.961 19.000 0.009 0.000 1.350 86 A HN 0.187 nan 8.150 nan 0.000 0.459 87 S N -1.178 114.525 115.700 0.004 0.000 2.740 87 S HA 0.566 5.035 4.470 -0.001 0.000 0.300 87 S C 1.033 175.640 174.600 0.012 0.000 1.147 87 S CA 0.263 58.466 58.200 0.005 0.000 0.871 87 S CB 0.941 64.142 63.200 0.003 0.000 1.173 87 S HN 1.305 nan 8.310 nan 0.000 0.510 88 S N 0.593 116.300 115.700 0.012 0.000 2.427 88 S HA -0.156 4.314 4.470 -0.001 0.000 0.261 88 S C 1.335 175.945 174.600 0.017 0.000 1.091 88 S CA 2.101 60.310 58.200 0.016 0.000 1.251 88 S CB -1.352 61.854 63.200 0.011 0.000 1.160 88 S HN 1.343 nan 8.310 nan 0.000 0.436 89 G N 1.343 110.150 108.800 0.011 0.000 4.420 89 G HA2 0.467 4.427 3.960 -0.001 0.000 0.299 89 G HA3 0.467 4.427 3.960 -0.001 0.000 0.299 89 G C -0.646 174.257 174.900 0.006 0.000 1.343 89 G CA -0.338 44.767 45.100 0.007 0.000 1.272 89 G HN 0.502 nan 8.290 nan 0.000 0.610 90 E N 0.301 120.511 120.200 0.016 0.000 2.199 90 E HA 0.343 4.693 4.350 -0.001 0.000 0.265 90 E C -0.852 175.773 176.600 0.041 0.000 0.882 90 E CA -0.860 55.552 56.400 0.021 0.000 0.759 90 E CB 2.281 31.991 29.700 0.018 0.000 1.148 90 E HN 0.054 nan 8.360 nan 0.000 0.412 91 I N 3.889 124.492 120.570 0.056 0.000 2.416 91 I HA 0.064 4.234 4.170 -0.001 0.000 0.288 91 I C 0.039 176.211 176.117 0.092 0.000 1.051 91 I CA -0.086 61.270 61.300 0.093 0.000 1.375 91 I CB 0.310 38.404 38.000 0.156 0.000 1.407 91 I HN 0.394 nan 8.210 nan 0.000 0.516 92 I N 6.760 127.392 120.570 0.105 0.000 2.396 92 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 92 I C 0.272 176.434 176.117 0.074 0.000 0.999 92 I CA -0.606 60.749 61.300 0.092 0.000 1.310 92 I CB 0.960 39.062 38.000 0.170 0.000 1.404 92 I HN 0.388 nan 8.210 nan 0.000 0.496 93 K N 5.592 125.979 120.400 -0.022 0.000 2.507 93 K HA 0.512 4.832 4.320 -0.001 0.000 0.252 93 K C -1.500 174.968 176.600 -0.219 0.000 0.943 93 K CA -0.604 55.638 56.287 -0.074 0.000 0.808 93 K CB 1.931 34.402 32.500 -0.047 0.000 1.142 93 K HN 0.296 nan 8.250 nan 0.000 0.426 94 V N 3.223 122.924 119.914 -0.355 0.000 2.444 94 V HA 0.604 4.724 4.120 -0.001 0.000 0.294 94 V C -0.252 175.673 176.094 -0.283 0.000 1.022 94 V CA -0.444 61.556 62.300 -0.501 0.000 0.850 94 V CB 1.383 32.501 31.823 -1.174 0.000 0.992 94 V HN 0.964 nan 8.190 nan 0.000 0.426 95 S N 3.798 119.372 115.700 -0.210 0.000 2.703 95 S HA 0.849 5.318 4.470 -0.001 0.000 0.273 95 S C -0.480 174.040 174.600 -0.135 0.000 1.178 95 S CA -0.282 57.831 58.200 -0.144 0.000 0.838 95 S CB 1.520 64.663 63.200 -0.095 0.000 1.178 95 S HN 1.451 nan 8.310 nan 0.000 0.494 96 A N 0.730 123.492 122.820 -0.096 0.000 2.440 96 A HA 0.706 5.026 4.320 -0.001 0.000 0.251 96 A C 0.862 178.419 177.584 -0.045 0.000 1.089 96 A CA 0.011 52.011 52.037 -0.061 0.000 0.779 96 A CB -0.701 18.291 19.000 -0.014 0.000 1.022 96 A HN 1.976 nan 8.150 nan 0.000 0.492 97 A N 1.892 124.697 122.820 -0.025 0.000 2.566 97 A HA 0.451 4.770 4.320 -0.001 0.000 0.245 97 A C 1.599 179.162 177.584 -0.036 0.000 1.056 97 A CA 0.822 52.842 52.037 -0.028 0.000 0.757 97 A CB -0.876 18.120 19.000 -0.008 0.000 0.979 97 A HN 2.774 nan 8.150 nan 0.000 0.508 98 G N 1.621 110.396 108.800 -0.042 0.000 2.160 98 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.251 98 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.251 98 G C 0.066 174.947 174.900 -0.031 0.000 1.008 98 G CA 0.785 45.861 45.100 -0.040 0.000 0.724 98 G HN 0.825 nan 8.290 nan 0.000 0.514 99 K N -1.028 119.353 120.400 -0.032 0.000 2.512 99 K HA 0.385 4.704 4.320 -0.001 0.000 0.263 99 K C 0.630 177.211 176.600 -0.032 0.000 0.966 99 K CA -0.433 55.839 56.287 -0.026 0.000 0.851 99 K CB 1.716 34.205 32.500 -0.018 0.000 1.395 99 K HN 0.148 nan 8.250 nan 0.000 0.440 100 E N 0.563 120.747 120.200 -0.027 0.000 2.250 100 E HA 0.077 4.427 4.350 -0.001 0.000 0.192 100 E C 0.003 176.586 176.600 -0.027 0.000 0.986 100 E CA 0.306 56.688 56.400 -0.030 0.000 0.849 100 E CB 0.492 30.177 29.700 -0.024 0.000 0.797 100 E HN 0.551 nan 8.360 nan 0.000 0.482 101 A N 0.470 123.278 122.820 -0.021 0.000 2.313 101 A HA 0.576 4.895 4.320 -0.001 0.000 0.323 101 A C -0.533 177.029 177.584 -0.037 0.000 1.133 101 A CA -0.715 51.311 52.037 -0.018 0.000 0.847 101 A CB 0.866 19.866 19.000 -0.001 0.000 1.308 101 A HN 0.215 nan 8.150 nan 0.000 0.475 102 L N 0.533 121.727 121.223 -0.048 0.000 2.468 102 L HA 0.339 4.679 4.340 -0.001 0.000 0.254 102 L C -1.931 174.878 176.870 -0.101 0.000 1.171 102 L CA -1.784 52.995 54.840 -0.102 0.000 0.809 102 L CB 0.542 42.527 42.059 -0.123 0.000 1.155 102 L HN 0.448 nan 8.230 nan 0.000 0.473 103 P HA 0.002 nan 4.420 nan 0.000 0.269 103 P C 0.344 177.576 177.300 -0.112 0.000 1.215 103 P CA -0.149 62.883 63.100 -0.112 0.000 0.780 103 P CB 0.627 32.172 31.700 -0.258 0.000 0.898 104 S N 1.285 117.020 115.700 0.057 0.000 2.440 104 S HA -0.155 4.314 4.470 -0.001 0.000 0.240 104 S C 1.248 175.927 174.600 0.131 0.000 1.014 104 S CA 0.822 59.077 58.200 0.092 0.000 0.980 104 S CB -0.936 62.342 63.200 0.130 0.000 0.775 104 S HN 0.724 nan 8.310 nan 0.000 0.499 105 W N 0.797 122.074 121.300 -0.039 0.000 3.278 105 W HA 0.538 5.198 4.660 -0.000 0.000 0.308 105 W C -0.207 176.319 176.519 0.011 0.000 1.253 105 W CA -0.815 56.513 57.345 -0.029 0.000 1.759 105 W CB -0.563 28.847 29.460 -0.083 0.000 1.093 105 W HN 0.157 nan 8.180 nan 0.000 0.648 106 L N 1.205 122.120 121.223 -0.512 0.000 2.332 106 L HA 0.503 4.843 4.340 -0.001 0.000 0.269 106 L C -0.807 176.037 176.870 -0.044 0.000 1.016 106 L CA -1.036 53.535 54.840 -0.449 0.000 0.809 106 L CB 1.643 43.245 42.059 -0.761 0.000 1.280 106 L HN -0.142 nan 8.230 nan 0.000 0.447 107 H N 0.688 119.739 119.070 -0.031 0.000 2.954 107 H HA 0.270 4.826 4.556 -0.000 0.000 0.361 107 H C -1.928 173.515 175.328 0.191 0.000 1.122 107 H CA -0.716 55.374 56.048 0.069 0.000 1.217 107 H CB 1.552 31.351 29.762 0.061 0.000 1.776 107 H HN 0.587 nan 8.280 nan 0.000 0.533 108 W N 6.390 127.297 121.300 -0.655 0.000 2.429 108 W HA 0.323 4.983 4.660 -0.001 0.000 0.314 108 W C -1.213 174.941 176.519 -0.608 0.000 1.062 108 W CA -0.743 56.323 57.345 -0.466 0.000 1.211 108 W CB 1.569 30.894 29.460 -0.225 0.000 1.305 108 W HN 0.664 nan 8.180 nan 0.000 0.476 109 D N 8.179 127.943 120.400 -1.060 0.000 2.485 109 D HA 0.249 4.888 4.640 -0.001 0.000 0.229 109 D C -1.636 173.866 176.300 -1.331 0.000 1.101 109 D CA -2.492 50.972 54.000 -0.893 0.000 0.906 109 D CB 1.635 42.185 40.800 -0.417 0.000 1.019 109 D HN 0.051 nan 8.370 nan 0.000 0.516 110 P HA -0.188 nan 4.420 nan 0.000 0.218 110 P C 0.559 177.433 177.300 -0.710 0.000 1.154 110 P CA 1.567 64.125 63.100 -0.903 0.000 0.872 110 P CB 0.178 31.532 31.700 -0.576 0.000 0.790 111 H N -1.962 116.833 119.070 -0.458 0.000 2.482 111 H HA 0.054 4.609 4.556 -0.001 0.000 0.286 111 H C 1.857 176.814 175.328 -0.619 0.000 1.017 111 H CA 1.529 57.321 56.048 -0.427 0.000 1.322 111 H CB -0.261 29.349 29.762 -0.253 0.000 1.426 111 H HN 0.206 nan 8.280 nan 0.000 0.546 112 S N -0.616 114.805 115.700 -0.465 0.000 2.524 112 S HA -0.029 4.441 4.470 -0.001 0.000 0.215 112 S C -0.075 174.307 174.600 -0.363 0.000 0.986 112 S CA -0.297 57.673 58.200 -0.384 0.000 0.911 112 S CB 0.058 63.136 63.200 -0.204 0.000 0.805 112 S HN 0.451 nan 8.310 nan 0.000 0.501 113 H N 0.938 119.816 119.070 -0.320 0.000 2.770 113 H HA -0.093 4.463 4.556 -0.001 0.000 0.309 113 H C -0.708 174.605 175.328 -0.025 0.000 1.206 113 H CA 0.730 56.672 56.048 -0.177 0.000 1.147 113 H CB -2.206 27.602 29.762 0.078 0.000 1.422 113 H HN 0.404 nan 8.280 nan 0.000 0.420 114 I N 1.268 121.739 120.570 -0.165 0.000 2.406 114 I HA 0.180 4.350 4.170 -0.001 0.000 0.290 114 I C 0.415 176.668 176.117 0.226 0.000 0.999 114 I CA -0.855 60.485 61.300 0.068 0.000 1.124 114 I CB 1.872 39.862 38.000 -0.016 0.000 1.289 114 I HN 0.032 nan 8.210 nan 0.000 0.441 115 L N 8.514 129.961 121.223 0.374 0.000 2.265 115 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 115 L C -0.111 176.907 176.870 0.246 0.000 1.033 115 L CA 0.251 55.325 54.840 0.391 0.000 0.814 115 L CB 0.534 42.822 42.059 0.382 0.000 1.203 115 L HN 0.727 nan 8.230 nan 0.000 0.423 116 E N 3.407 123.754 120.200 0.245 0.000 2.416 116 E HA 0.951 5.301 4.350 -0.001 0.000 0.273 116 E C -0.739 176.044 176.600 0.304 0.000 0.935 116 E CA -1.104 55.457 56.400 0.268 0.000 0.784 116 E CB 2.066 31.885 29.700 0.198 0.000 1.301 116 E HN 0.671 nan 8.360 nan 0.000 0.454 117 G N 0.280 109.318 108.800 0.397 0.000 2.430 117 G HA2 0.422 4.381 3.960 -0.001 0.000 0.300 117 G HA3 0.422 4.381 3.960 -0.001 0.000 0.300 117 G C -2.078 173.118 174.900 0.493 0.000 1.330 117 G CA -0.764 44.576 45.100 0.401 0.000 0.813 117 G HN 0.381 nan 8.290 nan 0.000 0.487 118 L N 1.891 123.400 121.223 0.477 0.000 2.568 118 L HA 0.489 4.829 4.340 -0.001 0.000 0.262 118 L C -2.520 174.487 176.870 0.228 0.000 0.980 118 L CA -1.679 53.347 54.840 0.309 0.000 0.882 118 L CB 2.093 44.269 42.059 0.196 0.000 1.198 118 L HN 0.404 nan 8.230 nan 0.000 0.425 119 P HA 0.264 nan 4.420 nan 0.000 0.276 119 P C -0.608 176.579 177.300 -0.187 0.000 1.230 119 P CA -0.336 62.548 63.100 -0.360 0.000 0.776 119 P CB 1.597 32.760 31.700 -0.895 0.000 0.888 120 L N 1.944 123.071 121.223 -0.159 0.000 2.400 120 L HA 0.226 4.566 4.340 -0.001 0.000 0.264 120 L C 2.028 178.828 176.870 -0.117 0.000 1.061 120 L CA -0.500 54.288 54.840 -0.086 0.000 0.799 120 L CB 0.434 42.475 42.059 -0.031 0.000 1.240 120 L HN 0.315 nan 8.230 nan 0.000 0.461 121 D N 0.202 120.558 120.400 -0.074 0.000 2.158 121 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 121 D C 1.738 177.994 176.300 -0.073 0.000 0.995 121 D CA 2.087 56.044 54.000 -0.071 0.000 0.846 121 D CB 0.190 40.964 40.800 -0.043 0.000 0.941 121 D HN 0.719 nan 8.370 nan 0.000 0.456 122 T N -2.945 111.577 114.554 -0.053 0.000 3.163 122 T HA -0.047 4.302 4.350 -0.001 0.000 0.260 122 T C 0.892 175.572 174.700 -0.033 0.000 1.156 122 T CA 0.609 62.689 62.100 -0.034 0.000 1.072 122 T CB -0.079 68.785 68.868 -0.006 0.000 0.937 122 T HN 0.059 nan 8.240 nan 0.000 0.528 123 D N 0.970 121.312 120.400 -0.096 0.000 2.342 123 D HA 0.132 4.772 4.640 -0.001 0.000 0.221 123 D C 0.223 176.466 176.300 -0.095 0.000 1.101 123 D CA -0.052 53.882 54.000 -0.111 0.000 0.837 123 D CB 0.279 40.789 40.800 -0.483 0.000 0.938 123 D HN 0.498 nan 8.370 nan 0.000 0.508 124 K N 1.022 121.350 120.400 -0.120 0.000 2.484 124 K HA 0.313 4.632 4.320 -0.001 0.000 0.280 124 K C 0.797 177.312 176.600 -0.143 0.000 1.013 124 K CA 0.377 56.579 56.287 -0.142 0.000 1.029 124 K CB 0.788 33.216 32.500 -0.120 0.000 0.902 124 K HN 0.147 nan 8.250 nan 0.000 0.481 125 G N 0.420 109.100 108.800 -0.199 0.000 2.334 125 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.315 125 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.315 125 G C -1.466 173.262 174.900 -0.286 0.000 1.284 125 G CA -1.071 43.880 45.100 -0.249 0.000 0.985 125 G HN 0.382 nan 8.290 nan 0.000 0.504 126 V N 1.759 121.480 119.914 -0.323 0.000 2.439 126 V HA 0.588 4.708 4.120 -0.001 0.000 0.282 126 V C -0.250 175.583 176.094 -0.434 0.000 1.039 126 V CA -0.605 61.509 62.300 -0.310 0.000 0.913 126 V CB 1.420 33.080 31.823 -0.272 0.000 0.983 126 V HN 0.698 nan 8.190 nan 0.000 0.460 127 H N 3.922 122.874 119.070 -0.197 0.000 2.589 127 H HA 0.372 4.928 4.556 -0.001 0.000 0.335 127 H C -1.395 173.735 175.328 -0.330 0.000 1.019 127 H CA -0.394 55.581 56.048 -0.123 0.000 1.213 127 H CB 1.469 31.247 29.762 0.026 0.000 1.472 127 H HN 0.550 nan 8.280 nan 0.000 0.508 128 Y N 3.095 123.348 120.300 -0.078 0.000 2.383 128 Y HA 0.135 4.684 4.550 -0.000 0.000 0.344 128 Y C 0.430 176.177 175.900 -0.254 0.000 0.986 128 Y CA -0.469 57.526 58.100 -0.175 0.000 1.175 128 Y CB 0.679 39.068 38.460 -0.119 0.000 1.152 128 Y HN 0.401 nan 8.280 nan 0.000 0.511 129 I N 3.610 123.933 120.570 -0.411 0.000 2.339 129 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 129 I C -0.235 175.700 176.117 -0.304 0.000 0.994 129 I CA -0.865 60.160 61.300 -0.459 0.000 1.191 129 I CB 1.224 38.745 38.000 -0.799 0.000 1.343 129 I HN 0.492 nan 8.210 nan 0.000 0.458 130 S N 5.825 121.435 115.700 -0.150 0.000 2.442 130 S HA 0.699 5.168 4.470 -0.001 0.000 0.297 130 S C -0.257 174.291 174.600 -0.085 0.000 1.131 130 S CA -0.761 57.398 58.200 -0.069 0.000 1.092 130 S CB 1.963 65.132 63.200 -0.052 0.000 0.998 130 S HN 0.301 nan 8.310 nan 0.000 0.478 131 V N 3.396 123.288 119.914 -0.036 0.000 2.357 131 V HA 0.673 4.792 4.120 -0.001 0.000 0.284 131 V C 0.080 176.139 176.094 -0.058 0.000 1.018 131 V CA -0.473 61.770 62.300 -0.094 0.000 0.841 131 V CB 1.074 32.849 31.823 -0.080 0.000 0.991 131 V HN 1.081 nan 8.190 nan 0.000 0.437 132 S N 3.660 119.320 115.700 -0.067 0.000 2.568 132 S HA 0.943 5.413 4.470 -0.001 0.000 0.293 132 S C -0.493 174.097 174.600 -0.017 0.000 1.089 132 S CA -0.601 57.580 58.200 -0.032 0.000 0.945 132 S CB 2.298 65.484 63.200 -0.024 0.000 1.077 132 S HN 1.176 nan 8.310 nan 0.000 0.485 133 A N 0.887 123.707 122.820 -0.000 0.000 2.331 133 A HA 0.919 5.239 4.320 -0.001 0.000 0.320 133 A C -0.124 177.476 177.584 0.026 0.000 1.138 133 A CA -0.623 51.423 52.037 0.015 0.000 0.790 133 A CB 0.857 19.862 19.000 0.008 0.000 1.206 133 A HN 1.662 nan 8.150 nan 0.000 0.470 134 A N 2.144 124.992 122.820 0.047 0.000 2.454 134 A HA 0.848 5.168 4.320 -0.001 0.000 0.302 134 A C -0.200 177.404 177.584 0.033 0.000 1.079 134 A CA -0.736 51.334 52.037 0.055 0.000 0.731 134 A CB 1.202 20.268 19.000 0.109 0.000 1.299 134 A HN 0.973 nan 8.150 nan 0.000 0.413 135 R N 1.371 121.875 120.500 0.008 0.000 2.604 135 R HA 0.676 5.016 4.340 -0.001 0.000 0.287 135 R C -1.404 174.850 176.300 -0.077 0.000 0.970 135 R CA -0.625 55.460 56.100 -0.025 0.000 0.946 135 R CB 0.939 31.230 30.300 -0.016 0.000 1.127 135 R HN 0.719 nan 8.270 nan 0.000 0.473 136 L N 2.942 124.094 121.223 -0.118 0.000 2.305 136 L HA 0.381 4.721 4.340 -0.001 0.000 0.281 136 L C 0.687 177.494 176.870 -0.105 0.000 1.085 136 L CA -0.321 54.406 54.840 -0.188 0.000 0.813 136 L CB 1.554 43.496 42.059 -0.195 0.000 1.157 136 L HN 0.838 nan 8.230 nan 0.000 0.436 137 G N 1.484 110.228 108.800 -0.095 0.000 2.476 137 G HA2 0.393 4.352 3.960 -0.001 0.000 0.286 137 G HA3 0.393 4.352 3.960 -0.001 0.000 0.286 137 G C 0.838 175.711 174.900 -0.045 0.000 1.177 137 G CA 0.074 45.144 45.100 -0.050 0.000 0.870 137 G HN 0.863 nan 8.290 nan 0.000 0.528 138 A N 0.557 123.360 122.820 -0.028 0.000 2.139 138 A HA -0.163 4.157 4.320 -0.001 0.000 0.221 138 A C 1.951 179.525 177.584 -0.018 0.000 1.159 138 A CA 1.734 53.758 52.037 -0.021 0.000 0.662 138 A CB -0.645 18.347 19.000 -0.013 0.000 0.796 138 A HN 0.862 nan 8.150 nan 0.000 0.463 139 N N -2.303 116.387 118.700 -0.017 0.000 2.412 139 N HA 0.267 5.007 4.740 -0.001 0.000 0.184 139 N C 1.091 176.596 175.510 -0.007 0.000 1.101 139 N CA 0.689 53.735 53.050 -0.008 0.000 0.881 139 N CB 0.060 38.546 38.487 -0.001 0.000 0.969 139 N HN 0.554 nan 8.380 nan 0.000 0.459 140 G N 1.008 109.790 108.800 -0.030 0.000 2.175 140 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 140 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 140 G C 0.033 174.919 174.900 -0.024 0.000 0.982 140 G CA 0.261 45.340 45.100 -0.036 0.000 0.641 140 G HN 0.645 nan 8.290 nan 0.000 0.527 141 S N 0.401 116.096 115.700 -0.008 0.000 2.513 141 S HA 0.573 5.042 4.470 -0.001 0.000 0.276 141 S C -0.078 174.528 174.600 0.010 0.000 1.254 141 S CA -0.587 57.650 58.200 0.062 0.000 1.053 141 S CB 0.925 64.154 63.200 0.047 0.000 0.958 141 S HN 0.365 nan 8.310 nan 0.000 0.491 142 H N 1.698 120.772 119.070 0.006 0.000 2.864 142 H HA 0.372 4.928 4.556 -0.001 0.000 0.281 142 H C -0.354 174.976 175.328 0.003 0.000 1.093 142 H CA -0.442 55.609 56.048 0.006 0.000 1.453 142 H CB 0.183 29.949 29.762 0.006 0.000 1.462 142 H HN 0.476 nan 8.280 nan 0.000 0.480 143 V N 7.038 126.990 119.914 0.064 0.000 2.385 143 V HA 0.171 4.291 4.120 -0.001 0.000 0.269 143 V C -1.838 174.281 176.094 0.041 0.000 1.043 143 V CA -1.937 60.388 62.300 0.041 0.000 0.906 143 V CB 0.806 32.638 31.823 0.013 0.000 0.995 143 V HN 0.718 nan 8.190 nan 0.000 0.467 144 P HA -0.000 nan 4.420 nan 0.000 0.261 144 P C -0.308 177.002 177.300 0.017 0.000 1.183 144 P CA 0.400 63.516 63.100 0.026 0.000 0.761 144 P CB 1.515 33.225 31.700 0.017 0.000 0.785 145 Q N 2.989 122.798 119.800 0.015 0.000 2.619 145 Q HA 0.100 4.440 4.340 -0.001 0.000 0.230 145 Q C 0.684 176.687 176.000 0.005 0.000 0.871 145 Q CA 1.205 57.014 55.803 0.009 0.000 0.934 145 Q CB 0.398 29.141 28.738 0.009 0.000 1.183 145 Q HN 0.639 nan 8.270 nan 0.000 0.631 146 T N -3.148 111.409 114.554 0.005 0.000 2.696 146 T HA 0.755 5.105 4.350 -0.001 0.000 0.291 146 T C -0.981 173.719 174.700 -0.000 0.000 1.095 146 T CA -0.356 61.745 62.100 0.001 0.000 1.026 146 T CB 1.286 70.154 68.868 -0.000 0.000 1.390 146 T HN 0.049 nan 8.240 nan 0.000 0.513 147 S N 0.072 115.773 115.700 0.000 0.000 2.467 147 S HA 0.487 4.957 4.470 -0.001 0.000 0.320 147 S C -1.471 173.137 174.600 0.014 0.000 0.940 147 S CA -0.634 57.566 58.200 0.001 0.000 0.896 147 S CB 0.408 63.606 63.200 -0.003 0.000 1.172 147 S HN 0.928 nan 8.310 nan 0.000 0.450 148 S N 2.846 118.561 115.700 0.026 0.000 2.525 148 S HA 0.822 5.291 4.470 -0.001 0.000 0.290 148 S C -0.623 174.041 174.600 0.107 0.000 1.152 148 S CA -0.677 57.559 58.200 0.059 0.000 1.072 148 S CB 1.706 64.937 63.200 0.053 0.000 1.027 148 S HN 0.684 nan 8.310 nan 0.000 0.500 149 V N 3.888 123.887 119.914 0.141 0.000 2.638 149 V HA 0.686 4.806 4.120 -0.001 0.000 0.306 149 V C -0.791 175.463 176.094 0.267 0.000 1.052 149 V CA -0.791 61.608 62.300 0.165 0.000 0.885 149 V CB 1.030 32.914 31.823 0.103 0.000 0.999 149 V HN 0.897 nan 8.190 nan 0.000 0.424 150 F N 1.913 121.896 119.950 0.054 0.000 2.675 150 F HA 0.973 5.499 4.527 -0.001 0.000 0.324 150 F C -0.123 175.658 175.800 -0.031 0.000 1.106 150 F CA -0.757 57.261 58.000 0.030 0.000 0.970 150 F CB 1.883 40.893 39.000 0.017 0.000 1.385 150 F HN 0.478 nan 8.300 nan 0.000 0.489 151 S N 0.468 116.086 115.700 -0.138 0.000 2.671 151 S HA 0.843 5.312 4.470 -0.001 0.000 0.299 151 S C -1.251 173.279 174.600 -0.116 0.000 1.116 151 S CA -0.771 57.173 58.200 -0.427 0.000 0.912 151 S CB 1.962 64.706 63.200 -0.761 0.000 1.130 151 S HN 0.737 nan 8.310 nan 0.000 0.501 152 I N 0.958 121.448 120.570 -0.134 0.000 2.468 152 I HA 0.377 4.547 4.170 -0.001 0.000 0.285 152 I C -0.511 175.610 176.117 0.006 0.000 1.039 152 I CA -0.296 61.022 61.300 0.028 0.000 1.074 152 I CB 1.949 39.962 38.000 0.021 0.000 1.228 152 I HN 0.810 nan 8.210 nan 0.000 0.436 153 E N 5.987 126.173 120.200 -0.023 0.000 2.174 153 E HA 0.418 4.768 4.350 -0.001 0.000 0.282 153 E C -1.343 175.136 176.600 -0.202 0.000 0.992 153 E CA -0.574 55.726 56.400 -0.167 0.000 0.803 153 E CB 1.519 31.046 29.700 -0.289 0.000 1.090 153 E HN 0.336 nan 8.360 nan 0.000 0.396 154 V N 6.268 126.028 119.914 -0.257 0.000 2.348 154 V HA 0.176 4.296 4.120 -0.001 0.000 0.270 154 V C -0.704 175.203 176.094 -0.313 0.000 1.037 154 V CA -0.428 61.705 62.300 -0.279 0.000 0.872 154 V CB -0.069 31.520 31.823 -0.390 0.000 1.002 154 V HN 0.620 nan 8.190 nan 0.000 0.464 155 Y N 6.029 126.250 120.300 -0.131 0.000 2.307 155 Y HA 0.389 4.939 4.550 -0.001 0.000 0.324 155 Y C -1.772 174.051 175.900 -0.127 0.000 1.238 155 Y CA -2.400 55.637 58.100 -0.105 0.000 1.280 155 Y CB 0.405 38.819 38.460 -0.077 0.000 1.248 155 Y HN 0.463 nan 8.280 nan 0.000 0.508 156 P HA -0.047 nan 4.420 nan 0.000 0.270 156 P C -0.695 176.574 177.300 -0.050 0.000 1.223 156 P CA -0.411 62.675 63.100 -0.022 0.000 0.785 156 P CB 0.406 32.101 31.700 -0.008 0.000 0.923 157 E N 1.282 121.436 120.200 -0.077 0.000 2.786 157 E HA -0.150 4.200 4.350 -0.001 0.000 0.229 157 E C -0.263 176.229 176.600 -0.181 0.000 1.181 157 E CA 0.642 56.961 56.400 -0.135 0.000 0.945 157 E CB -0.609 29.065 29.700 -0.043 0.000 1.004 157 E HN 0.322 nan 8.360 nan 0.000 0.515 158 D N 2.213 122.407 120.400 -0.343 0.000 2.801 158 D HA 0.365 5.005 4.640 -0.001 0.000 0.277 158 D C -1.455 174.443 176.300 -0.669 0.000 1.125 158 D CA -0.583 53.255 54.000 -0.270 0.000 1.102 158 D CB 1.015 41.744 40.800 -0.119 0.000 1.400 158 D HN 0.414 nan 8.370 nan 0.000 0.601 159 H N -1.311 117.768 119.070 0.016 0.000 3.093 159 H HA 0.452 5.008 4.556 -0.000 0.000 0.311 159 H C 0.129 175.467 175.328 0.016 0.000 1.294 159 H CA -0.284 55.781 56.048 0.028 0.000 1.628 159 H CB 0.038 29.824 29.762 0.041 0.000 1.874 159 H HN 0.460 nan 8.280 nan 0.000 0.574 180 c N 1.347 119.965 118.600 0.029 0.000 2.405 180 c HA 0.759 5.329 4.570 -0.001 0.000 0.365 180 c C 1.369 175.473 174.090 0.023 0.000 1.233 180 c CA 0.145 56.490 56.329 0.026 0.000 2.230 180 c CB 0.663 43.190 42.510 0.028 0.000 2.443 180 c HN 1.569 nan 8.230 nan 0.000 0.556 181 A N 2.330 125.162 122.820 0.020 0.000 2.567 181 A HA 0.432 4.752 4.320 -0.001 0.000 0.240 181 A C 1.346 178.941 177.584 0.018 0.000 1.053 181 A CA 0.568 52.615 52.037 0.017 0.000 0.755 181 A CB -0.235 18.773 19.000 0.014 0.000 0.978 181 A HN 1.543 nan 8.150 nan 0.000 0.507 182 A N 2.531 125.361 122.820 0.017 0.000 1.901 182 A HA -0.306 4.014 4.320 -0.001 0.000 0.227 182 A C 1.648 179.242 177.584 0.017 0.000 1.551 182 A CA 2.296 54.343 52.037 0.017 0.000 0.769 182 A CB -1.061 17.948 19.000 0.015 0.000 0.845 182 A HN 0.843 nan 8.150 nan 0.000 0.481 183 D N 0.098 120.506 120.400 0.014 0.000 2.389 183 D HA -0.078 4.562 4.640 -0.001 0.000 0.221 183 D C 0.739 177.047 176.300 0.014 0.000 0.974 183 D CA 0.978 54.986 54.000 0.013 0.000 0.923 183 D CB -0.158 40.648 40.800 0.010 0.000 0.892 183 D HN 0.754 nan 8.370 nan 0.000 0.518 184 E N 1.369 121.579 120.200 0.016 0.000 2.001 184 E HA 0.200 4.550 4.350 -0.001 0.000 0.279 184 E C -2.472 174.141 176.600 0.023 0.000 1.045 184 E CA -2.206 54.204 56.400 0.017 0.000 0.833 184 E CB 1.042 30.751 29.700 0.016 0.000 1.077 184 E HN -0.137 nan 8.360 nan 0.000 0.397 185 P HA -0.121 nan 4.420 nan 0.000 0.269 185 P C -1.039 176.286 177.300 0.040 0.000 1.211 185 P CA -0.073 63.048 63.100 0.034 0.000 0.781 185 P CB 0.576 32.298 31.700 0.037 0.000 0.877 186 V N 2.031 121.971 119.914 0.043 0.000 2.427 186 V HA 0.212 4.332 4.120 -0.001 0.000 0.286 186 V C 0.377 176.506 176.094 0.059 0.000 1.034 186 V CA -0.208 62.118 62.300 0.043 0.000 0.893 186 V CB 1.312 33.150 31.823 0.025 0.000 0.982 186 V HN 0.465 nan 8.190 nan 0.000 0.452 187 T N 4.763 119.360 114.554 0.071 0.000 2.739 187 T HA 0.399 4.749 4.350 -0.001 0.000 0.298 187 T C -0.141 174.577 174.700 0.029 0.000 0.929 187 T CA -0.097 62.063 62.100 0.101 0.000 1.014 187 T CB 0.552 69.508 68.868 0.147 0.000 0.914 187 T HN 0.379 nan 8.240 nan 0.000 0.509 188 V N 5.241 125.147 119.914 -0.013 0.000 2.459 188 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 188 V C 0.020 175.983 176.094 -0.219 0.000 1.029 188 V CA -0.981 61.251 62.300 -0.113 0.000 0.874 188 V CB 1.907 33.677 31.823 -0.088 0.000 0.985 188 V HN 0.736 nan 8.190 nan 0.000 0.438 189 L N 4.493 125.441 121.223 -0.457 0.000 2.272 189 L HA 0.607 4.947 4.340 -0.001 0.000 0.289 189 L C -0.112 176.288 176.870 -0.784 0.000 1.032 189 L CA 0.201 54.669 54.840 -0.620 0.000 0.810 189 L CB 1.488 43.028 42.059 -0.864 0.000 1.205 189 L HN 0.698 nan 8.230 nan 0.000 0.422 190 T N 3.848 118.035 114.554 -0.612 0.000 2.855 190 T HA 0.511 4.861 4.350 -0.001 0.000 0.281 190 T C -0.681 173.739 174.700 -0.467 0.000 1.007 190 T CA -0.366 61.385 62.100 -0.583 0.000 1.009 190 T CB 1.956 70.422 68.868 -0.668 0.000 0.983 190 T HN 0.293 nan 8.240 nan 0.000 0.455 191 V N 4.748 124.509 119.914 -0.256 0.000 2.407 191 V HA 0.385 4.505 4.120 -0.001 0.000 0.291 191 V C -0.346 175.719 176.094 -0.049 0.000 1.018 191 V CA -0.989 61.262 62.300 -0.081 0.000 0.842 191 V CB 1.329 33.172 31.823 0.033 0.000 0.996 191 V HN 0.726 nan 8.190 nan 0.000 0.426 192 I N 6.300 126.854 120.570 -0.027 0.000 2.396 192 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 192 I C -0.056 176.069 176.117 0.013 0.000 1.056 192 I CA 0.014 61.311 61.300 -0.005 0.000 1.365 192 I CB 0.599 38.611 38.000 0.019 0.000 1.407 192 I HN 0.387 nan 8.210 nan 0.000 0.509 193 L N 4.958 126.182 121.223 0.001 0.000 2.342 193 L HA 0.392 4.732 4.340 -0.001 0.000 0.271 193 L C 0.108 176.987 176.870 0.014 0.000 1.008 193 L CA -0.829 54.019 54.840 0.013 0.000 0.818 193 L CB 2.025 44.072 42.059 -0.019 0.000 1.296 193 L HN 0.411 nan 8.230 nan 0.000 0.427 194 D N 2.408 122.841 120.400 0.055 0.000 2.517 194 D HA 0.529 5.168 4.640 -0.001 0.000 0.220 194 D C -0.530 175.825 176.300 0.093 0.000 1.158 194 D CA 0.201 54.237 54.000 0.062 0.000 0.992 194 D CB 0.402 41.245 40.800 0.073 0.000 1.058 194 D HN 0.636 nan 8.370 nan 0.000 0.516 195 A N 2.428 125.263 122.820 0.025 0.000 2.588 195 A HA 0.590 4.910 4.320 -0.001 0.000 0.290 195 A C -1.506 176.063 177.584 -0.024 0.000 1.136 195 A CA -0.836 51.202 52.037 0.001 0.000 0.681 195 A CB 1.778 20.626 19.000 -0.254 0.000 1.282 195 A HN 0.261 nan 8.150 nan 0.000 0.421 196 D N 0.647 121.040 120.400 -0.013 0.000 2.476 196 D HA 0.422 5.062 4.640 -0.001 0.000 0.251 196 D C 0.752 177.045 176.300 -0.012 0.000 1.291 196 D CA -0.410 53.586 54.000 -0.007 0.000 0.939 196 D CB 0.926 41.738 40.800 0.020 0.000 1.221 196 D HN 0.357 nan 8.370 nan 0.000 0.567 197 L N 2.014 123.220 121.223 -0.028 0.000 2.127 197 L HA -0.152 4.188 4.340 -0.001 0.000 0.211 197 L C 2.354 179.234 176.870 0.017 0.000 1.089 197 L CA 1.691 56.522 54.840 -0.015 0.000 0.757 197 L CB -0.666 41.384 42.059 -0.014 0.000 0.899 197 L HN 0.501 nan 8.230 nan 0.000 0.434 198 T N -3.305 111.260 114.554 0.019 0.000 3.007 198 T HA -0.142 4.208 4.350 -0.001 0.000 0.270 198 T C 1.503 176.227 174.700 0.039 0.000 1.107 198 T CA 0.781 62.899 62.100 0.031 0.000 1.118 198 T CB -0.153 68.730 68.868 0.024 0.000 0.889 198 T HN 0.328 nan 8.240 nan 0.000 0.506 199 K N 0.223 120.647 120.400 0.040 0.000 2.397 199 K HA 0.388 4.708 4.320 -0.001 0.000 0.202 199 K C -0.041 176.598 176.600 0.064 0.000 1.022 199 K CA -0.075 56.242 56.287 0.051 0.000 1.141 199 K CB 0.230 32.763 32.500 0.054 0.000 0.857 199 K HN 0.416 nan 8.250 nan 0.000 0.514 200 M N 1.123 120.760 119.600 0.060 0.000 2.456 200 M HA 0.137 4.617 4.480 -0.001 0.000 0.324 200 M C 0.199 176.539 176.300 0.065 0.000 1.124 200 M CA -0.777 54.566 55.300 0.071 0.000 0.959 200 M CB 2.011 34.647 32.600 0.059 0.000 1.692 200 M HN 0.015 nan 8.290 nan 0.000 0.444 201 T N -1.029 113.561 114.554 0.060 0.000 2.813 201 T HA 0.256 4.606 4.350 -0.001 0.000 0.297 201 T C -1.792 172.941 174.700 0.056 0.000 1.036 201 T CA -1.298 60.833 62.100 0.051 0.000 1.044 201 T CB 0.372 69.254 68.868 0.022 0.000 0.993 201 T HN 0.478 nan 8.240 nan 0.000 0.535 202 P HA -0.111 nan 4.420 nan 0.000 0.217 202 P C 1.379 178.711 177.300 0.054 0.000 1.150 202 P CA 1.042 64.204 63.100 0.103 0.000 0.832 202 P CB 0.118 31.906 31.700 0.146 0.000 0.787 203 K N 1.200 121.571 120.400 -0.049 0.000 2.026 203 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 203 K C 2.280 178.863 176.600 -0.030 0.000 1.048 203 K CA 1.749 57.956 56.287 -0.133 0.000 0.929 203 K CB -1.216 31.067 32.500 -0.362 0.000 0.713 203 K HN 0.111 nan 8.250 nan 0.000 0.439 204 Q N -0.154 119.649 119.800 0.004 0.000 2.170 204 Q HA -0.094 4.246 4.340 -0.001 0.000 0.203 204 Q C 2.156 178.201 176.000 0.076 0.000 0.976 204 Q CA 1.458 57.299 55.803 0.064 0.000 0.858 204 Q CB -0.088 28.710 28.738 0.100 0.000 0.907 204 Q HN 0.297 nan 8.270 nan 0.000 0.433 205 R N -0.005 120.530 120.500 0.058 0.000 2.090 205 R HA -0.051 4.288 4.340 -0.001 0.000 0.228 205 R C 2.156 178.494 176.300 0.064 0.000 1.110 205 R CA 0.795 56.925 56.100 0.050 0.000 0.973 205 R CB -0.132 30.208 30.300 0.068 0.000 0.869 205 R HN 0.236 nan 8.270 nan 0.000 0.440 206 I N 1.404 122.017 120.570 0.073 0.000 2.252 206 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 206 I C 2.019 178.172 176.117 0.059 0.000 1.102 206 I CA 1.504 62.850 61.300 0.076 0.000 1.385 206 I CB -1.101 36.946 38.000 0.078 0.000 1.064 206 I HN 0.125 nan 8.210 nan 0.000 0.414 207 D N 0.915 121.346 120.400 0.053 0.000 2.117 207 D HA -0.211 4.429 4.640 -0.001 0.000 0.197 207 D C 2.151 178.498 176.300 0.079 0.000 0.987 207 D CA 0.924 54.957 54.000 0.055 0.000 0.829 207 D CB 0.013 40.844 40.800 0.052 0.000 0.961 207 D HN 0.140 nan 8.370 nan 0.000 0.460 208 L N 0.310 121.593 121.223 0.100 0.000 1.989 208 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 208 L C 2.139 179.057 176.870 0.081 0.000 1.071 208 L CA 1.656 56.564 54.840 0.112 0.000 0.749 208 L CB -0.880 41.207 42.059 0.047 0.000 0.890 208 L HN 0.201 nan 8.230 nan 0.000 0.431 209 L N -0.264 120.995 121.223 0.060 0.000 2.012 209 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 209 L C 2.457 179.341 176.870 0.024 0.000 1.073 209 L CA 1.797 56.665 54.840 0.047 0.000 0.748 209 L CB -0.836 41.254 42.059 0.052 0.000 0.891 209 L HN 0.468 nan 8.230 nan 0.000 0.431 210 N N 0.531 119.247 118.700 0.027 0.000 2.094 210 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 210 N C 1.870 177.379 175.510 -0.002 0.000 1.023 210 N CA 1.540 54.593 53.050 0.005 0.000 0.857 210 N CB -0.029 38.466 38.487 0.014 0.000 1.013 210 N HN 0.142 nan 8.380 nan 0.000 0.426 211 R N -1.025 119.499 120.500 0.039 0.000 2.237 211 R HA -0.023 4.317 4.340 -0.001 0.000 0.219 211 R C 1.446 177.812 176.300 0.110 0.000 1.080 211 R CA 0.856 56.995 56.100 0.064 0.000 0.995 211 R CB -0.152 30.218 30.300 0.117 0.000 0.875 211 R HN 0.337 nan 8.270 nan 0.000 0.462 212 M N 0.585 120.241 119.600 0.094 0.000 2.556 212 M HA -0.004 4.475 4.480 -0.001 0.000 0.245 212 M C 1.492 177.766 176.300 -0.044 0.000 1.128 212 M CA 1.304 56.691 55.300 0.146 0.000 1.069 212 M CB 0.254 32.905 32.600 0.084 0.000 1.469 212 M HN -0.012 nan 8.290 nan 0.000 0.494 213 Q N -0.790 118.926 119.800 -0.139 0.000 2.084 213 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 213 Q C 1.918 177.743 176.000 -0.293 0.000 0.978 213 Q CA 1.954 57.616 55.803 -0.234 0.000 0.844 213 Q CB -0.299 28.332 28.738 -0.180 0.000 0.898 213 Q HN 0.530 nan 8.270 nan 0.000 0.426 214 S N 0.421 115.892 115.700 -0.382 0.000 2.420 214 S HA -0.153 4.316 4.470 -0.001 0.000 0.237 214 S C 1.461 175.698 174.600 -0.606 0.000 1.023 214 S CA 1.385 59.254 58.200 -0.552 0.000 0.991 214 S CB -0.220 62.501 63.200 -0.798 0.000 0.792 214 S HN 0.318 nan 8.310 nan 0.000 0.488 215 F N 1.049 120.910 119.950 -0.149 0.000 2.437 215 F HA 0.106 4.632 4.527 -0.000 0.000 0.288 215 F C 2.717 178.393 175.800 -0.207 0.000 1.085 215 F CA 0.559 58.480 58.000 -0.132 0.000 1.430 215 F CB -0.523 38.437 39.000 -0.066 0.000 1.120 215 F HN 0.197 nan 8.300 nan 0.000 0.556 216 S N -0.250 115.263 115.700 -0.311 0.000 2.446 216 S HA -0.070 4.399 4.470 -0.001 0.000 0.225 216 S C 0.906 175.195 174.600 -0.518 0.000 1.016 216 S CA 0.705 58.411 58.200 -0.824 0.000 0.943 216 S CB -0.441 61.552 63.200 -2.012 0.000 0.786 216 S HN 0.433 nan 8.310 nan 0.000 0.508 217 E N -0.402 119.583 120.200 -0.359 0.000 2.722 217 E HA -0.136 4.214 4.350 -0.001 0.000 0.265 217 E C -1.174 175.267 176.600 -0.265 0.000 1.081 217 E CA 0.510 56.764 56.400 -0.244 0.000 0.781 217 E CB -1.608 28.004 29.700 -0.147 0.000 1.372 217 E HN 0.440 nan 8.360 nan 0.000 0.423 218 V N 1.050 120.729 119.914 -0.392 0.000 2.540 218 V HA 0.161 4.280 4.120 -0.001 0.000 0.302 218 V C 0.491 176.400 176.094 -0.309 0.000 1.035 218 V CA -0.598 61.495 62.300 -0.344 0.000 0.873 218 V CB 1.833 33.382 31.823 -0.456 0.000 0.992 218 V HN 0.127 nan 8.190 nan 0.000 0.428 219 E N 2.565 122.601 120.200 -0.273 0.000 2.467 219 E HA -0.017 4.332 4.350 -0.001 0.000 0.264 219 E C 1.041 177.438 176.600 -0.338 0.000 1.020 219 E CA -0.010 56.214 56.400 -0.295 0.000 0.945 219 E CB 0.831 30.320 29.700 -0.351 0.000 0.942 219 E HN 0.567 nan 8.360 nan 0.000 0.449 220 L N 3.674 124.788 121.223 -0.182 0.000 2.010 220 L HA -0.294 4.046 4.340 -0.001 0.000 0.219 220 L C 2.489 179.323 176.870 -0.059 0.000 1.077 220 L CA 1.758 56.549 54.840 -0.081 0.000 0.773 220 L CB -0.380 41.689 42.059 0.017 0.000 0.892 220 L HN 0.727 nan 8.230 nan 0.000 0.436 221 H N -1.866 117.219 119.070 0.025 0.000 2.561 221 H HA -0.074 4.481 4.556 -0.000 0.000 0.278 221 H C 0.880 176.247 175.328 0.066 0.000 1.014 221 H CA 1.231 57.312 56.048 0.054 0.000 1.211 221 H CB -0.774 29.015 29.762 0.045 0.000 1.365 221 H HN 0.569 nan 8.280 nan 0.000 0.594 222 N N 0.008 118.523 118.700 -0.307 0.000 2.235 222 N HA 0.182 4.922 4.740 -0.001 0.000 0.209 222 N C -0.294 175.206 175.510 -0.016 0.000 1.122 222 N CA -0.227 52.742 53.050 -0.135 0.000 0.845 222 N CB 0.521 38.872 38.487 -0.227 0.000 1.004 222 N HN 0.181 nan 8.380 nan 0.000 0.499 223 M N 0.455 120.064 119.600 0.014 0.000 2.578 223 M HA 0.325 4.804 4.480 -0.001 0.000 0.321 223 M C -0.304 176.074 176.300 0.130 0.000 1.182 223 M CA -0.559 54.802 55.300 0.102 0.000 0.965 223 M CB 2.318 34.960 32.600 0.070 0.000 1.694 223 M HN -0.190 nan 8.290 nan 0.000 0.461 224 K N 2.451 122.940 120.400 0.148 0.000 2.156 224 K HA 0.613 4.933 4.320 -0.001 0.000 0.254 224 K C -1.853 174.822 176.600 0.125 0.000 0.950 224 K CA -0.600 55.777 56.287 0.150 0.000 0.849 224 K CB 1.544 34.123 32.500 0.132 0.000 1.100 224 K HN 0.613 nan 8.250 nan 0.000 0.434 225 L N 5.682 126.970 121.223 0.108 0.000 2.568 225 L HA 0.338 4.678 4.340 -0.001 0.000 0.262 225 L C -1.396 175.503 176.870 0.048 0.000 0.980 225 L CA -0.606 54.275 54.840 0.068 0.000 0.882 225 L CB 1.306 43.401 42.059 0.060 0.000 1.198 225 L HN 0.520 nan 8.230 nan 0.000 0.425 226 V N 2.853 122.786 119.914 0.033 0.000 2.962 226 V HA 0.777 4.896 4.120 -0.001 0.000 0.313 226 V C -2.696 173.396 176.094 -0.003 0.000 1.099 226 V CA -2.191 60.119 62.300 0.017 0.000 0.971 226 V CB 1.874 33.714 31.823 0.028 0.000 1.028 226 V HN 0.531 nan 8.190 nan 0.000 0.430 227 P HA 0.241 nan 4.420 nan 0.000 0.271 227 P C -0.354 176.932 177.300 -0.023 0.000 1.233 227 P CA -0.115 62.973 63.100 -0.020 0.000 0.789 227 P CB 0.481 32.171 31.700 -0.017 0.000 0.951 228 V N 1.654 121.548 119.914 -0.033 0.000 2.732 228 V HA 0.171 4.290 4.120 -0.001 0.000 0.297 228 V C 0.363 176.429 176.094 -0.047 0.000 1.060 228 V CA -0.003 62.268 62.300 -0.048 0.000 1.038 228 V CB 1.288 33.073 31.823 -0.063 0.000 1.003 228 V HN 0.202 nan 8.190 nan 0.000 0.481 229 V N 4.587 124.467 119.914 -0.055 0.000 2.680 229 V HA 0.479 4.598 4.120 -0.001 0.000 0.309 229 V C 0.341 176.398 176.094 -0.062 0.000 1.052 229 V CA -0.853 61.419 62.300 -0.048 0.000 0.908 229 V CB 1.735 33.537 31.823 -0.034 0.000 1.001 229 V HN 0.981 nan 8.190 nan 0.000 0.431 230 N N 3.102 121.772 118.700 -0.049 0.000 2.693 230 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 230 N C 0.354 175.819 175.510 -0.074 0.000 1.119 230 N CA 1.196 54.216 53.050 -0.050 0.000 0.717 230 N CB -1.229 37.232 38.487 -0.044 0.000 1.071 230 N HN 1.009 nan 8.380 nan 0.000 0.555 231 N N -1.459 117.189 118.700 -0.086 0.000 2.735 231 N HA -0.244 4.495 4.740 -0.001 0.000 0.248 231 N C -0.184 175.195 175.510 -0.218 0.000 1.083 231 N CA 1.015 53.997 53.050 -0.114 0.000 0.703 231 N CB -0.899 37.544 38.487 -0.073 0.000 1.005 231 N HN 0.489 nan 8.380 nan 0.000 0.550 232 R N 1.097 121.435 120.500 -0.271 0.000 2.287 232 R HA 0.247 4.586 4.340 -0.001 0.000 0.327 232 R C -0.000 175.947 176.300 -0.589 0.000 1.109 232 R CA -0.361 55.433 56.100 -0.511 0.000 1.013 232 R CB 0.140 30.241 30.300 -0.330 0.000 1.126 232 R HN 0.305 nan 8.270 nan 0.000 0.503 233 L N 6.656 127.370 121.223 -0.847 0.000 2.888 233 L HA 0.255 4.594 4.340 -0.001 0.000 0.237 233 L C -0.999 175.662 176.870 -0.347 0.000 1.288 233 L CA -0.163 54.399 54.840 -0.463 0.000 1.110 233 L CB -0.536 41.400 42.059 -0.206 0.000 1.441 233 L HN 0.487 nan 8.230 nan 0.000 0.474 234 F N -3.514 116.417 119.950 -0.032 0.000 2.793 234 F HA 0.386 4.913 4.527 -0.000 0.000 0.316 234 F C -1.381 174.276 175.800 -0.238 0.000 1.147 234 F CA -1.943 55.985 58.000 -0.120 0.000 0.930 234 F CB 0.700 39.627 39.000 -0.122 0.000 1.277 234 F HN -0.257 nan 8.300 nan 0.000 0.443 235 D N 2.624 122.887 120.400 -0.229 0.000 2.462 235 D HA 0.293 4.933 4.640 -0.001 0.000 0.245 235 D C 0.518 176.698 176.300 -0.201 0.000 1.122 235 D CA -0.399 53.434 54.000 -0.279 0.000 0.864 235 D CB 1.335 41.777 40.800 -0.597 0.000 1.098 235 D HN 0.602 nan 8.370 nan 0.000 0.541 236 M N 1.834 121.400 119.600 -0.057 0.000 2.629 236 M HA -0.093 4.387 4.480 -0.001 0.000 0.257 236 M C 1.617 177.871 176.300 -0.076 0.000 1.071 236 M CA 0.609 55.857 55.300 -0.087 0.000 1.077 236 M CB -0.968 31.599 32.600 -0.054 0.000 1.423 236 M HN 0.367 nan 8.290 nan 0.000 0.508 237 S N -0.857 114.801 115.700 -0.071 0.000 2.556 237 S HA 0.390 4.860 4.470 -0.001 0.000 0.216 237 S C 0.843 175.441 174.600 -0.004 0.000 0.970 237 S CA -0.226 57.962 58.200 -0.020 0.000 0.912 237 S CB -0.101 63.102 63.200 0.005 0.000 0.790 237 S HN 0.304 nan 8.310 nan 0.000 0.504 238 A N 1.592 124.348 122.820 -0.107 0.000 2.440 238 A HA 0.550 4.869 4.320 -0.001 0.000 0.251 238 A C 0.473 178.002 177.584 -0.091 0.000 1.089 238 A CA -0.583 51.358 52.037 -0.161 0.000 0.779 238 A CB -0.335 18.508 19.000 -0.261 0.000 1.022 238 A HN 0.742 nan 8.150 nan 0.000 0.492 239 F N -0.427 119.512 119.950 -0.018 0.000 2.727 239 F HA 0.580 5.107 4.527 -0.001 0.000 0.302 239 F C 0.122 175.919 175.800 -0.005 0.000 1.097 239 F CA -0.511 57.480 58.000 -0.014 0.000 1.330 239 F CB -0.132 38.869 39.000 0.003 0.000 1.084 239 F HN 0.263 nan 8.300 nan 0.000 0.578 240 M N 1.141 120.529 119.600 -0.353 0.000 2.371 240 M HA 0.696 5.176 4.480 -0.001 0.000 0.287 240 M C -1.173 174.884 176.300 -0.405 0.000 1.149 240 M CA -0.630 54.546 55.300 -0.207 0.000 0.929 240 M CB 2.665 35.234 32.600 -0.051 0.000 1.683 240 M HN 0.087 nan 8.290 nan 0.000 0.470 241 A N 1.525 123.952 122.820 -0.655 0.000 2.601 241 A HA 0.994 5.313 4.320 -0.001 0.000 0.291 241 A C -1.214 175.554 177.584 -1.359 0.000 1.075 241 A CA -0.322 50.985 52.037 -1.216 0.000 0.671 241 A CB 1.799 20.442 19.000 -0.594 0.000 1.277 241 A HN 0.999 nan 8.150 nan 0.000 0.417 242 G N -0.193 107.528 108.800 -1.799 0.000 2.684 242 G HA2 0.822 4.782 3.960 -0.001 0.000 0.290 242 G HA3 0.822 4.782 3.960 -0.001 0.000 0.290 242 G C -3.369 171.256 174.900 -0.459 0.000 1.425 242 G CA -1.139 43.511 45.100 -0.750 0.000 0.822 242 G HN 0.637 nan 8.290 nan 0.000 0.482 243 P HA 0.524 nan 4.420 nan 0.000 0.283 243 P C 0.204 177.570 177.300 0.110 0.000 1.278 243 P CA -0.103 62.994 63.100 -0.005 0.000 0.834 243 P CB 2.382 34.084 31.700 0.004 0.000 1.150 244 G N 0.204 109.051 108.800 0.079 0.000 3.039 244 G HA2 0.217 4.177 3.960 -0.001 0.000 0.159 244 G HA3 0.217 4.177 3.960 -0.001 0.000 0.159 244 G C 0.631 175.563 174.900 0.054 0.000 1.284 244 G CA -0.426 44.725 45.100 0.086 0.000 0.996 244 G HN 0.641 nan 8.290 nan 0.000 0.592 245 N N -0.394 118.331 118.700 0.041 0.000 2.294 245 N HA 0.199 4.939 4.740 -0.001 0.000 0.186 245 N C 0.811 176.338 175.510 0.029 0.000 1.107 245 N CA 0.401 53.469 53.050 0.031 0.000 0.884 245 N CB 0.455 38.956 38.487 0.024 0.000 1.030 245 N HN 0.503 nan 8.380 nan 0.000 0.482 246 A N 1.280 124.119 122.820 0.033 0.000 2.425 246 A HA 0.327 4.646 4.320 -0.001 0.000 0.249 246 A C 0.756 178.357 177.584 0.028 0.000 1.084 246 A CA -0.252 51.804 52.037 0.032 0.000 0.781 246 A CB 0.623 19.646 19.000 0.038 0.000 1.019 246 A HN 0.272 nan 8.150 nan 0.000 0.490 247 K N 0.055 120.470 120.400 0.024 0.000 2.399 247 K HA 0.152 4.472 4.320 -0.001 0.000 0.196 247 K C -0.272 176.342 176.600 0.022 0.000 1.103 247 K CA 0.407 56.706 56.287 0.021 0.000 0.986 247 K CB 0.420 32.931 32.500 0.017 0.000 0.952 247 K HN 0.402 nan 8.250 nan 0.000 0.541 248 K N 1.545 121.959 120.400 0.024 0.000 2.471 248 K HA 0.321 4.641 4.320 -0.001 0.000 0.252 248 K C -1.180 175.437 176.600 0.028 0.000 0.938 248 K CA -0.611 55.690 56.287 0.024 0.000 0.796 248 K CB 2.508 35.020 32.500 0.021 0.000 1.161 248 K HN -0.239 nan 8.250 nan 0.000 0.425 249 V N 3.949 123.880 119.914 0.027 0.000 2.348 249 V HA 0.133 4.253 4.120 -0.001 0.000 0.270 249 V C 1.207 177.315 176.094 0.024 0.000 1.037 249 V CA -0.362 61.954 62.300 0.027 0.000 0.872 249 V CB 1.159 32.995 31.823 0.022 0.000 1.002 249 V HN 0.534 nan 8.190 nan 0.000 0.464 250 V N 3.009 122.941 119.914 0.029 0.000 2.685 250 V HA 0.115 4.235 4.120 -0.001 0.000 0.244 250 V C 1.163 177.273 176.094 0.026 0.000 1.054 250 V CA 0.969 63.285 62.300 0.027 0.000 1.076 250 V CB 0.007 31.849 31.823 0.031 0.000 0.725 250 V HN 0.788 nan 8.190 nan 0.000 0.467 251 E N 0.137 120.356 120.200 0.031 0.000 2.302 251 E HA 0.177 4.526 4.350 -0.001 0.000 0.255 251 E C 0.754 177.361 176.600 0.011 0.000 1.099 251 E CA -0.314 56.102 56.400 0.027 0.000 0.929 251 E CB 0.423 30.148 29.700 0.042 0.000 1.203 251 E HN 0.097 nan 8.360 nan 0.000 0.459 252 N N 0.154 118.856 118.700 0.004 0.000 2.149 252 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 252 N C 0.197 175.695 175.510 -0.021 0.000 1.019 252 N CA 1.659 54.703 53.050 -0.010 0.000 0.857 252 N CB 0.096 38.576 38.487 -0.011 0.000 0.997 252 N HN 0.649 nan 8.380 nan 0.000 0.426 253 G N -2.095 106.695 108.800 -0.017 0.000 2.674 253 G HA2 0.405 4.365 3.960 -0.001 0.000 0.686 253 G HA3 0.405 4.365 3.960 -0.001 0.000 0.686 253 G C -1.270 173.608 174.900 -0.036 0.000 1.195 253 G CA -0.322 44.763 45.100 -0.025 0.000 0.776 253 G HN 0.607 nan 8.290 nan 0.000 0.654 254 A N 0.933 123.727 122.820 -0.043 0.000 2.454 254 A HA 0.923 5.242 4.320 -0.001 0.000 0.302 254 A C -0.417 177.146 177.584 -0.036 0.000 1.079 254 A CA -0.734 51.274 52.037 -0.049 0.000 0.731 254 A CB 1.505 20.453 19.000 -0.087 0.000 1.299 254 A HN 1.437 nan 8.150 nan 0.000 0.413 255 L N 2.061 123.270 121.223 -0.024 0.000 2.316 255 L HA 0.490 4.830 4.340 -0.001 0.000 0.280 255 L C -0.843 176.028 176.870 0.001 0.000 1.006 255 L CA -0.222 54.607 54.840 -0.019 0.000 0.836 255 L CB 1.359 43.410 42.059 -0.014 0.000 1.221 255 L HN 0.639 nan 8.230 nan 0.000 0.418 256 L N 4.191 125.421 121.223 0.013 0.000 2.294 256 L HA 0.545 4.884 4.340 -0.001 0.000 0.283 256 L C -0.014 176.909 176.870 0.088 0.000 1.015 256 L CA 0.087 54.980 54.840 0.088 0.000 0.831 256 L CB 1.274 43.413 42.059 0.133 0.000 1.217 256 L HN 0.793 nan 8.230 nan 0.000 0.420 257 S N 2.806 118.565 115.700 0.098 0.000 2.667 257 S HA 0.840 5.310 4.470 -0.001 0.000 0.292 257 S C -1.300 173.431 174.600 0.218 0.000 1.126 257 S CA -0.702 57.476 58.200 -0.038 0.000 0.881 257 S CB 1.964 65.081 63.200 -0.140 0.000 1.132 257 S HN 0.678 nan 8.310 nan 0.000 0.492 258 W N -0.327 120.940 121.300 -0.054 0.000 3.153 258 W HA 0.667 5.326 4.660 -0.000 0.000 0.316 258 W C -1.422 175.067 176.519 -0.049 0.000 1.255 258 W CA -0.971 56.338 57.345 -0.059 0.000 1.192 258 W CB 0.743 30.174 29.460 -0.048 0.000 1.400 258 W HN 0.870 nan 8.180 nan 0.000 0.568 259 K N 1.790 122.308 120.400 0.196 0.000 2.276 259 K HA 0.379 4.699 4.320 -0.001 0.000 0.283 259 K C -0.266 176.440 176.600 0.177 0.000 1.044 259 K CA -0.347 56.001 56.287 0.102 0.000 0.944 259 K CB 0.845 33.383 32.500 0.063 0.000 1.012 259 K HN 0.867 nan 8.250 nan 0.000 0.472 260 L N 2.515 123.799 121.223 0.101 0.000 2.388 260 L HA 0.336 4.676 4.340 -0.001 0.000 0.209 260 L C 1.071 177.998 176.870 0.096 0.000 1.061 260 L CA 0.378 55.292 54.840 0.124 0.000 0.834 260 L CB 0.549 42.661 42.059 0.088 0.000 1.029 260 L HN 0.978 nan 8.230 nan 0.000 0.473 261 G N -1.503 107.344 108.800 0.079 0.000 2.348 261 G HA2 0.253 4.212 3.960 -0.001 0.000 0.296 261 G HA3 0.253 4.212 3.960 -0.001 0.000 0.296 261 G C -1.952 172.983 174.900 0.059 0.000 1.258 261 G CA -0.491 44.648 45.100 0.066 0.000 0.868 261 G HN -0.136 nan 8.290 nan 0.000 0.488 262 c N 0.372 119.002 118.600 0.049 0.000 2.351 262 c HA 0.729 5.298 4.570 -0.001 0.000 0.326 262 c C 1.320 175.431 174.090 0.035 0.000 1.272 262 c CA 0.525 56.879 56.329 0.041 0.000 1.650 262 c CB 0.400 42.929 42.510 0.031 0.000 2.257 262 c HN 1.774 nan 8.230 nan 0.000 0.505 263 S N 2.373 118.095 115.700 0.036 0.000 3.378 263 S HA -0.177 4.293 4.470 -0.001 0.000 0.365 263 S C -0.073 174.525 174.600 -0.003 0.000 0.951 263 S CA 0.342 58.552 58.200 0.016 0.000 1.274 263 S CB -1.234 61.967 63.200 0.002 0.000 0.915 263 S HN 0.583 nan 8.310 nan 0.000 0.513 264 L N 1.977 123.216 121.223 0.026 0.000 2.416 264 L HA 0.590 4.929 4.340 -0.001 0.000 0.262 264 L C 0.661 177.444 176.870 -0.146 0.000 1.093 264 L CA -0.785 54.060 54.840 0.008 0.000 0.801 264 L CB 0.828 42.950 42.059 0.104 0.000 1.191 264 L HN 0.698 nan 8.230 nan 0.000 0.459 265 N N -1.212 117.369 118.700 -0.197 0.000 2.966 265 N HA 0.149 4.888 4.740 -0.001 0.000 0.314 265 N C 0.084 175.491 175.510 -0.171 0.000 1.397 265 N CA -0.927 51.830 53.050 -0.489 0.000 0.776 265 N CB 0.598 38.892 38.487 -0.322 0.000 1.576 265 N HN 0.553 nan 8.380 nan 0.000 0.592 266 Q N -0.790 118.935 119.800 -0.126 0.000 2.197 266 Q HA -0.151 4.189 4.340 -0.001 0.000 0.207 266 Q C 0.427 176.495 176.000 0.112 0.000 0.984 266 Q CA 1.772 57.680 55.803 0.176 0.000 0.869 266 Q CB -0.158 28.680 28.738 0.166 0.000 0.906 266 Q HN 0.554 nan 8.270 nan 0.000 0.426 267 N N -0.388 118.335 118.700 0.037 0.000 2.290 267 N HA -0.075 4.665 4.740 -0.001 0.000 0.179 267 N C 1.838 177.372 175.510 0.040 0.000 1.016 267 N CA 1.336 54.408 53.050 0.036 0.000 0.871 267 N CB -0.045 38.449 38.487 0.012 0.000 0.987 267 N HN 0.316 nan 8.380 nan 0.000 0.431 268 S N 0.118 115.836 115.700 0.029 0.000 2.481 268 S HA 0.044 4.513 4.470 -0.001 0.000 0.231 268 S C 1.061 175.702 174.600 0.068 0.000 0.996 268 S CA -0.105 58.117 58.200 0.036 0.000 0.942 268 S CB -0.399 62.810 63.200 0.016 0.000 0.768 268 S HN -0.096 nan 8.310 nan 0.000 0.520 269 V N 5.013 124.992 119.914 0.109 0.000 2.740 269 V HA 0.196 4.316 4.120 -0.001 0.000 0.303 269 V C -1.181 174.970 176.094 0.094 0.000 1.054 269 V CA -1.479 60.901 62.300 0.133 0.000 1.106 269 V CB 0.175 32.123 31.823 0.208 0.000 0.957 269 V HN 0.430 nan 8.190 nan 0.000 0.486 270 P HA 0.109 nan 4.420 nan 0.000 0.277 270 P C -0.697 176.634 177.300 0.051 0.000 1.276 270 P CA -0.520 62.616 63.100 0.060 0.000 0.788 270 P CB 0.471 32.208 31.700 0.061 0.000 1.114 271 D N 0.335 120.756 120.400 0.035 0.000 2.382 271 D HA 0.067 4.707 4.640 -0.001 0.000 0.259 271 D C 0.512 176.812 176.300 0.001 0.000 1.224 271 D CA -0.140 53.872 54.000 0.020 0.000 0.894 271 D CB -0.188 40.621 40.800 0.015 0.000 1.127 271 D HN 0.169 nan 8.370 nan 0.000 0.487 272 I N 1.004 121.553 120.570 -0.035 0.000 3.927 272 I HA 0.295 4.465 4.170 -0.001 0.000 0.332 272 I C 1.544 177.556 176.117 -0.174 0.000 1.485 272 I CA -0.434 60.795 61.300 -0.118 0.000 1.131 272 I CB -0.067 37.799 38.000 -0.224 0.000 1.092 272 I HN 0.156 nan 8.210 nan 0.000 0.410 273 R N 1.573 122.023 120.500 -0.084 0.000 2.120 273 R HA 0.006 4.346 4.340 -0.001 0.000 0.234 273 R C 2.153 178.417 176.300 -0.061 0.000 1.123 273 R CA 1.361 57.421 56.100 -0.067 0.000 0.975 273 R CB -0.555 29.736 30.300 -0.015 0.000 0.866 273 R HN 0.596 nan 8.270 nan 0.000 0.446 274 G N -0.200 108.583 108.800 -0.028 0.000 2.625 274 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.214 274 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.214 274 G C 1.149 176.087 174.900 0.063 0.000 1.132 274 G CA 0.379 45.498 45.100 0.033 0.000 0.782 274 G HN 0.145 nan 8.290 nan 0.000 0.538 275 V N -0.638 119.221 119.914 -0.092 0.000 2.911 275 V HA 0.064 4.183 4.120 -0.001 0.000 0.237 275 V C 2.392 178.250 176.094 -0.394 0.000 1.156 275 V CA 0.924 63.104 62.300 -0.199 0.000 1.180 275 V CB 0.638 32.304 31.823 -0.261 0.000 0.932 275 V HN 0.326 nan 8.190 nan 0.000 0.483 276 E N 0.928 120.811 120.200 -0.529 0.000 2.077 276 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 276 E C 2.034 178.592 176.600 -0.070 0.000 0.989 276 E CA 2.263 58.428 56.400 -0.392 0.000 0.800 276 E CB -0.170 29.382 29.700 -0.246 0.000 0.746 276 E HN 0.549 nan 8.360 nan 0.000 0.452 277 T N 1.244 115.765 114.554 -0.054 0.000 2.668 277 T HA -0.059 4.291 4.350 -0.001 0.000 0.262 277 T C -0.940 173.759 174.700 -0.002 0.000 1.045 277 T CA 1.888 63.990 62.100 0.003 0.000 1.152 277 T CB -1.091 67.785 68.868 0.014 0.000 0.864 277 T HN 0.224 nan 8.240 nan 0.000 0.419 278 P HA -0.024 nan 4.420 nan 0.000 0.216 278 P C 1.463 178.705 177.300 -0.097 0.000 1.150 278 P CA 1.252 64.327 63.100 -0.041 0.000 0.837 278 P CB -0.195 31.474 31.700 -0.051 0.000 0.786 279 A N 0.879 123.628 122.820 -0.120 0.000 1.865 279 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 279 A C 2.289 179.891 177.584 0.029 0.000 1.191 279 A CA 2.447 54.453 52.037 -0.052 0.000 0.623 279 A CB -1.210 17.807 19.000 0.027 0.000 0.826 279 A HN 0.238 nan 8.150 nan 0.000 0.444 280 R N -0.288 120.251 120.500 0.064 0.000 2.075 280 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 280 R C 1.731 178.055 176.300 0.040 0.000 1.126 280 R CA 1.558 57.699 56.100 0.069 0.000 0.963 280 R CB -0.567 29.787 30.300 0.089 0.000 0.858 280 R HN 0.567 nan 8.270 nan 0.000 0.435 281 E N 0.030 120.247 120.200 0.029 0.000 2.274 281 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 281 E C 0.912 177.524 176.600 0.019 0.000 0.996 281 E CA 0.765 57.179 56.400 0.024 0.000 0.840 281 E CB 0.164 29.880 29.700 0.026 0.000 0.772 281 E HN 0.725 nan 8.360 nan 0.000 0.491 282 G N 0.204 109.009 108.800 0.009 0.000 2.218 282 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.216 282 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.216 282 G C 1.115 176.020 174.900 0.007 0.000 0.994 282 G CA 0.252 45.357 45.100 0.008 0.000 0.637 282 G HN 0.392 nan 8.290 nan 0.000 0.505 283 A N 0.070 122.899 122.820 0.014 0.000 1.972 283 A HA 0.297 4.617 4.320 -0.001 0.000 0.219 283 A C 2.213 179.824 177.584 0.045 0.000 1.169 283 A CA 2.300 54.368 52.037 0.052 0.000 0.635 283 A CB -0.335 18.717 19.000 0.087 0.000 0.810 283 A HN 0.873 nan 8.150 nan 0.000 0.446 284 M N 0.217 119.744 119.600 -0.122 0.000 2.123 284 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 284 M C 2.462 178.685 176.300 -0.127 0.000 1.069 284 M CA 2.070 57.137 55.300 -0.388 0.000 1.133 284 M CB -0.169 32.033 32.600 -0.664 0.000 1.356 284 M HN 0.559 nan 8.290 nan 0.000 0.415 285 S N 0.719 116.384 115.700 -0.059 0.000 2.383 285 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 285 S C 2.027 176.647 174.600 0.035 0.000 1.030 285 S CA 1.200 59.407 58.200 0.012 0.000 1.002 285 S CB -0.917 62.295 63.200 0.020 0.000 0.829 285 S HN 0.581 nan 8.310 nan 0.000 0.467 286 A N 1.315 124.155 122.820 0.033 0.000 1.940 286 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 286 A C 2.342 179.965 177.584 0.066 0.000 1.176 286 A CA 1.758 53.819 52.037 0.039 0.000 0.631 286 A CB -0.905 18.120 19.000 0.041 0.000 0.814 286 A HN 0.750 nan 8.150 nan 0.000 0.446 287 Q N -0.569 119.307 119.800 0.126 0.000 2.096 287 Q HA 0.033 4.373 4.340 -0.001 0.000 0.197 287 Q C 1.883 177.981 176.000 0.162 0.000 0.964 287 Q CA 0.966 56.871 55.803 0.171 0.000 0.838 287 Q CB -0.175 28.765 28.738 0.336 0.000 0.906 287 Q HN 0.649 nan 8.270 nan 0.000 0.444 288 L N -0.848 120.483 121.223 0.179 0.000 2.156 288 L HA 0.079 4.419 4.340 -0.001 0.000 0.208 288 L C 1.446 178.445 176.870 0.214 0.000 1.095 288 L CA 0.843 55.809 54.840 0.210 0.000 0.770 288 L CB -0.191 41.994 42.059 0.211 0.000 0.914 288 L HN 0.608 nan 8.230 nan 0.000 0.439 289 G N -1.478 107.367 108.800 0.075 0.000 2.141 289 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.231 289 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.231 289 G C -0.258 174.350 174.900 -0.487 0.000 0.984 289 G CA -0.289 44.706 45.100 -0.175 0.000 0.660 289 G HN 0.283 nan 8.290 nan 0.000 0.525 290 Y N -0.975 119.339 120.300 0.023 0.000 2.571 290 Y HA 0.572 5.122 4.550 -0.001 0.000 0.341 290 Y C -2.452 173.456 175.900 0.013 0.000 1.076 290 Y CA -2.445 55.666 58.100 0.019 0.000 1.029 290 Y CB 1.636 40.109 38.460 0.023 0.000 1.308 290 Y HN -0.027 nan 8.280 nan 0.000 0.461 291 P HA 0.189 nan 4.420 nan 0.000 0.271 291 P C -1.066 176.289 177.300 0.091 0.000 1.218 291 P CA -0.226 62.931 63.100 0.093 0.000 0.780 291 P CB 0.757 32.501 31.700 0.072 0.000 0.901 292 V N 3.706 123.656 119.914 0.060 0.000 2.398 292 V HA 0.074 4.193 4.120 -0.001 0.000 0.286 292 V C 1.293 177.418 176.094 0.052 0.000 1.026 292 V CA -0.199 62.132 62.300 0.052 0.000 0.868 292 V CB 1.609 33.452 31.823 0.033 0.000 0.982 292 V HN 0.346 nan 8.190 nan 0.000 0.443 293 V N 3.452 123.396 119.914 0.050 0.000 2.725 293 V HA 0.461 4.580 4.120 -0.001 0.000 0.247 293 V C 1.077 177.199 176.094 0.046 0.000 1.058 293 V CA 1.474 63.801 62.300 0.046 0.000 1.080 293 V CB -0.204 31.644 31.823 0.041 0.000 0.713 293 V HN 1.100 nan 8.190 nan 0.000 0.465 294 G N -0.983 107.852 108.800 0.058 0.000 2.336 294 G HA2 0.316 4.276 3.960 -0.001 0.000 0.300 294 G HA3 0.316 4.276 3.960 -0.001 0.000 0.300 294 G C -2.048 172.894 174.900 0.070 0.000 1.375 294 G CA -0.329 44.793 45.100 0.036 0.000 0.885 294 G HN 0.332 nan 8.290 nan 0.000 0.599 295 W N 0.223 121.489 121.300 -0.057 0.000 3.031 295 W HA 0.838 5.498 4.660 -0.001 0.000 0.337 295 W C -0.979 175.471 176.519 -0.115 0.000 1.187 295 W CA -0.909 56.335 57.345 -0.169 0.000 1.166 295 W CB 1.122 30.481 29.460 -0.169 0.000 1.437 295 W HN 1.238 nan 8.180 nan 0.000 0.551 296 H N -0.391 118.663 119.070 -0.027 0.000 3.064 296 H HA 0.725 5.281 4.556 -0.000 0.000 0.352 296 H C -1.969 173.297 175.328 -0.103 0.000 1.260 296 H CA -1.170 54.735 56.048 -0.238 0.000 1.160 296 H CB 1.786 31.380 29.762 -0.281 0.000 1.879 296 H HN 0.422 nan 8.280 nan 0.000 0.544 297 I N 1.705 122.238 120.570 -0.061 0.000 2.406 297 I HA 0.764 4.934 4.170 -0.001 0.000 0.290 297 I C -0.503 175.328 176.117 -0.477 0.000 0.999 297 I CA -0.710 60.441 61.300 -0.248 0.000 1.124 297 I CB 1.467 39.261 38.000 -0.345 0.000 1.289 297 I HN 0.924 nan 8.210 nan 0.000 0.441 298 A N 5.014 127.726 122.820 -0.179 0.000 2.587 298 A HA 0.608 4.928 4.320 -0.001 0.000 0.293 298 A C -1.343 176.326 177.584 0.141 0.000 1.087 298 A CA -0.800 51.229 52.037 -0.013 0.000 0.692 298 A CB 1.439 20.447 19.000 0.014 0.000 1.291 298 A HN 0.752 nan 8.150 nan 0.000 0.407 299 N N 1.063 119.905 118.700 0.238 0.000 2.426 299 N HA 0.445 5.185 4.740 -0.001 0.000 0.275 299 N C -0.772 174.795 175.510 0.096 0.000 1.019 299 N CA -0.713 52.437 53.050 0.167 0.000 0.941 299 N CB 1.099 39.686 38.487 0.167 0.000 1.123 299 N HN 0.386 nan 8.380 nan 0.000 0.486 300 K N 1.408 121.848 120.400 0.066 0.000 2.166 300 K HA 0.430 4.750 4.320 -0.001 0.000 0.245 300 K C 0.094 176.719 176.600 0.042 0.000 0.967 300 K CA -0.656 55.660 56.287 0.048 0.000 0.863 300 K CB 0.547 33.070 32.500 0.039 0.000 1.107 300 K HN 0.409 nan 8.250 nan 0.000 0.436 301 K N 2.814 123.236 120.400 0.036 0.000 2.322 301 K HA 0.268 4.587 4.320 -0.001 0.000 0.283 301 K C -1.923 174.698 176.600 0.035 0.000 1.042 301 K CA -1.379 54.927 56.287 0.032 0.000 0.958 301 K CB -1.051 31.465 32.500 0.027 0.000 0.984 301 K HN 0.501 nan 8.250 nan 0.000 0.473 302 P HA 0.386 nan 4.420 nan 0.000 0.269 302 P C 0.097 177.420 177.300 0.038 0.000 1.217 302 P CA 0.342 63.464 63.100 0.037 0.000 0.783 302 P CB 0.762 32.480 31.700 0.031 0.000 0.898 303 T N 0.000 114.581 114.554 0.045 0.000 3.816 303 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 303 T CA 0.000 62.125 62.100 0.042 0.000 1.349 303 T CB 0.000 68.899 68.868 0.052 0.000 0.612 303 T HN 0.000 nan 8.240 nan 0.000 0.658