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 2o20_1_E DATA FIRST_RESID 62 DATA SEQUENCE RTTTVGVILP TITSTYFAAI TRGVDDIASM YKYNMILANS DNDVEKEEKV DATA SEQUENCE LETFLSKQVD GIVYMGSSLD EKIRTSLKNS RTPVVLVGTI DGDKEIPSVN DATA SEQUENCE IDYHLAAYQS TKKLIDSGNK KIAYIMGSLK DVENTERMVG YQEALLEANI DATA SEQUENCE EFDENLVFEG NYSYEQGKAL AERLLERGAT SAVVSHDTVA VGLLSAMMDK DATA SEQUENCE GVKVPEDFEI ISGANSPITQ YTYPTLTSVN QPLYDLGAVA MRLLTKLMLK DATA SEQUENCE EDVEQNQLVL DHEIFSRRST K 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 62 R HA 0.000 nan 4.340 nan 0.000 0.208 62 R C 0.000 176.288 176.300 -0.020 0.000 0.893 62 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 62 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 63 T N 2.414 116.964 114.554 -0.008 0.000 2.932 63 T HA 0.226 4.603 4.350 0.046 0.000 0.312 63 T C 0.857 175.526 174.700 -0.051 0.000 1.071 63 T CA 0.734 62.836 62.100 0.004 0.000 1.128 63 T CB 0.807 69.697 68.868 0.036 0.000 0.984 63 T HN 0.640 nan 8.240 nan 0.000 0.549 64 T N 3.955 118.445 114.554 -0.108 0.000 2.934 64 T HA 0.220 4.597 4.350 0.046 0.000 0.306 64 T C 0.386 174.944 174.700 -0.238 0.000 1.042 64 T CA 0.141 62.056 62.100 -0.309 0.000 1.145 64 T CB 0.152 68.544 68.868 -0.793 0.000 0.982 64 T HN 0.598 nan 8.240 nan 0.000 0.544 65 T N 3.111 117.532 114.554 -0.220 0.000 2.848 65 T HA 0.516 4.893 4.350 0.046 0.000 0.285 65 T C -0.520 174.067 174.700 -0.188 0.000 0.995 65 T CA -0.605 61.403 62.100 -0.154 0.000 0.970 65 T CB 1.377 70.170 68.868 -0.124 0.000 0.976 65 T HN 0.334 nan 8.240 nan 0.000 0.441 66 V N 2.389 122.213 119.914 -0.150 0.000 2.448 66 V HA 0.739 4.886 4.120 0.046 0.000 0.295 66 V C 0.684 176.624 176.094 -0.257 0.000 1.025 66 V CA -0.809 61.398 62.300 -0.154 0.000 0.859 66 V CB 1.788 33.594 31.823 -0.029 0.000 0.988 66 V HN 1.042 nan 8.190 nan 0.000 0.431 67 G N 3.317 111.857 108.800 -0.433 0.000 2.332 67 G HA2 0.574 4.561 3.960 0.046 0.000 0.310 67 G HA3 0.574 4.561 3.960 0.046 0.000 0.310 67 G C -0.917 173.881 174.900 -0.170 0.000 1.123 67 G CA -0.335 44.295 45.100 -0.784 0.000 0.873 67 G HN 0.557 nan 8.290 nan 0.000 0.460 68 V N 3.876 123.815 119.914 0.041 0.000 2.444 68 V HA 0.420 4.567 4.120 0.046 0.000 0.294 68 V C -0.134 176.088 176.094 0.214 0.000 1.022 68 V CA -0.566 61.812 62.300 0.130 0.000 0.850 68 V CB 1.385 33.241 31.823 0.054 0.000 0.992 68 V HN 0.628 nan 8.190 nan 0.000 0.426 69 I N 6.707 127.366 120.570 0.148 0.000 2.378 69 I HA 0.682 4.879 4.170 0.046 0.000 0.291 69 I C -0.481 175.510 176.117 -0.208 0.000 0.992 69 I CA -0.586 60.718 61.300 0.008 0.000 1.154 69 I CB 1.599 39.615 38.000 0.028 0.000 1.315 69 I HN 0.573 nan 8.210 nan 0.000 0.448 70 L N 3.890 124.970 121.223 -0.238 0.000 2.469 70 L HA 0.651 5.018 4.340 0.046 0.000 0.256 70 L C -2.652 173.976 176.870 -0.404 0.000 1.006 70 L CA -1.670 52.925 54.840 -0.408 0.000 0.832 70 L CB 1.813 43.710 42.059 -0.271 0.000 1.421 70 L HN 0.100 nan 8.230 nan 0.000 0.410 71 P HA -0.074 nan 4.420 nan 0.000 0.214 71 P C 0.160 177.353 177.300 -0.178 0.000 1.163 71 P CA 1.417 64.295 63.100 -0.370 0.000 0.883 71 P CB 0.156 31.601 31.700 -0.426 0.000 0.788 72 T N -2.493 111.992 114.554 -0.115 0.000 3.097 72 T HA 0.290 4.667 4.350 0.046 0.000 0.332 72 T C 0.702 175.440 174.700 0.064 0.000 1.269 72 T CA -0.690 61.407 62.100 -0.004 0.000 1.076 72 T CB 0.438 69.325 68.868 0.031 0.000 1.209 72 T HN -0.029 nan 8.240 nan 0.000 0.474 73 I N 2.256 122.857 120.570 0.052 0.000 2.850 73 I HA 0.077 4.275 4.170 0.046 0.000 0.266 73 I C 1.883 178.055 176.117 0.091 0.000 1.257 73 I CA 1.633 62.978 61.300 0.076 0.000 1.465 73 I CB -0.640 37.392 38.000 0.053 0.000 1.091 73 I HN 0.673 nan 8.210 nan 0.000 0.467 74 T N -1.973 112.634 114.554 0.088 0.000 3.113 74 T HA 0.063 4.440 4.350 0.046 0.000 0.256 74 T C 1.020 175.793 174.700 0.121 0.000 1.131 74 T CA 0.274 62.427 62.100 0.088 0.000 1.074 74 T CB -0.400 68.507 68.868 0.065 0.000 0.944 74 T HN 0.363 nan 8.240 nan 0.000 0.516 75 S N 2.254 118.059 115.700 0.176 0.000 2.505 75 S HA 0.233 4.730 4.470 0.046 0.000 0.276 75 S C 1.677 176.384 174.600 0.178 0.000 1.274 75 S CA -0.017 58.319 58.200 0.226 0.000 1.053 75 S CB 0.803 64.264 63.200 0.436 0.000 0.919 75 S HN 0.560 nan 8.310 nan 0.000 0.490 76 T N 3.374 118.006 114.554 0.131 0.000 2.915 76 T HA -0.153 4.224 4.350 0.046 0.000 0.269 76 T C 1.435 176.168 174.700 0.055 0.000 1.071 76 T CA 1.208 63.360 62.100 0.087 0.000 1.132 76 T CB -0.609 68.295 68.868 0.059 0.000 0.878 76 T HN 0.788 nan 8.240 nan 0.000 0.479 77 Y N 1.223 121.466 120.300 -0.094 0.000 2.109 77 Y HA 0.049 4.626 4.550 0.045 0.000 0.285 77 Y C 1.853 177.611 175.900 -0.236 0.000 1.131 77 Y CA 1.199 59.151 58.100 -0.246 0.000 1.121 77 Y CB -0.486 37.699 38.460 -0.459 0.000 0.987 77 Y HN 0.177 nan 8.280 nan 0.000 0.495 78 F N 0.103 120.149 119.950 0.160 0.000 2.234 78 F HA -0.062 4.491 4.527 0.043 0.000 0.299 78 F C 2.558 178.346 175.800 -0.020 0.000 1.087 78 F CA 1.060 59.090 58.000 0.049 0.000 1.340 78 F CB -1.254 37.818 39.000 0.119 0.000 1.031 78 F HN 0.168 nan 8.300 nan 0.000 0.500 79 A N 0.081 122.998 122.820 0.161 0.000 1.930 79 A HA -0.022 4.325 4.320 0.046 0.000 0.217 79 A C 2.446 180.053 177.584 0.038 0.000 1.175 79 A CA 1.607 53.701 52.037 0.095 0.000 0.627 79 A CB -1.215 17.841 19.000 0.093 0.000 0.815 79 A HN 0.288 nan 8.150 nan 0.000 0.443 80 A N 0.173 122.989 122.820 -0.006 0.000 1.877 80 A HA -0.098 4.250 4.320 0.046 0.000 0.216 80 A C 2.113 179.665 177.584 -0.053 0.000 1.186 80 A CA 1.539 53.565 52.037 -0.017 0.000 0.620 80 A CB -0.625 18.337 19.000 -0.063 0.000 0.822 80 A HN 0.504 nan 8.150 nan 0.000 0.443 81 I N -0.405 120.087 120.570 -0.130 0.000 2.163 81 I HA -0.245 3.953 4.170 0.046 0.000 0.243 81 I C 2.569 178.625 176.117 -0.101 0.000 1.085 81 I CA 1.848 63.066 61.300 -0.136 0.000 1.347 81 I CB -0.860 37.059 38.000 -0.134 0.000 1.044 81 I HN 0.252 nan 8.210 nan 0.000 0.408 82 T N 0.137 114.672 114.554 -0.032 0.000 2.759 82 T HA -0.228 4.149 4.350 0.046 0.000 0.269 82 T C 1.976 176.643 174.700 -0.054 0.000 1.042 82 T CA 1.411 63.499 62.100 -0.021 0.000 1.140 82 T CB -0.302 68.582 68.868 0.027 0.000 0.864 82 T HN 0.165 nan 8.240 nan 0.000 0.455 83 R N 1.299 121.774 120.500 -0.042 0.000 2.096 83 R HA 0.006 4.374 4.340 0.046 0.000 0.235 83 R C 2.538 178.728 176.300 -0.183 0.000 1.127 83 R CA 1.761 57.848 56.100 -0.022 0.000 0.968 83 R CB -1.145 29.211 30.300 0.093 0.000 0.861 83 R HN 0.415 nan 8.270 nan 0.000 0.440 84 G N -0.612 107.899 108.800 -0.482 0.000 2.418 84 G HA2 -0.190 3.797 3.960 0.046 0.000 0.217 84 G HA3 -0.190 3.797 3.960 0.046 0.000 0.217 84 G C 1.432 176.058 174.900 -0.458 0.000 1.158 84 G CA 0.953 45.463 45.100 -0.983 0.000 0.771 84 G HN 0.234 nan 8.290 nan 0.000 0.545 85 V N 1.507 121.269 119.914 -0.253 0.000 2.287 85 V HA -0.187 3.961 4.120 0.046 0.000 0.248 85 V C 2.611 178.642 176.094 -0.104 0.000 1.053 85 V CA 2.239 64.460 62.300 -0.132 0.000 1.027 85 V CB -0.508 31.280 31.823 -0.059 0.000 0.646 85 V HN 0.258 nan 8.190 nan 0.000 0.447 86 D N 0.140 120.487 120.400 -0.088 0.000 2.116 86 D HA -0.180 4.487 4.640 0.046 0.000 0.193 86 D C 1.943 178.202 176.300 -0.068 0.000 0.998 86 D CA 1.641 55.612 54.000 -0.050 0.000 0.836 86 D CB -0.431 40.355 40.800 -0.022 0.000 0.951 86 D HN 0.423 nan 8.370 nan 0.000 0.449 87 D N -0.077 120.270 120.400 -0.087 0.000 2.117 87 D HA -0.087 4.580 4.640 0.046 0.000 0.197 87 D C 2.170 178.379 176.300 -0.151 0.000 0.987 87 D CA 0.342 54.302 54.000 -0.066 0.000 0.829 87 D CB -0.085 40.738 40.800 0.038 0.000 0.961 87 D HN 0.186 nan 8.370 nan 0.000 0.460 88 I N 0.999 121.440 120.570 -0.215 0.000 2.233 88 I HA -0.142 4.055 4.170 0.046 0.000 0.243 88 I C 2.451 178.298 176.117 -0.449 0.000 1.093 88 I CA 0.647 61.718 61.300 -0.382 0.000 1.380 88 I CB -1.227 36.584 38.000 -0.316 0.000 1.067 88 I HN -0.111 nan 8.210 nan 0.000 0.413 89 A N 0.630 123.335 122.820 -0.191 0.000 1.917 89 A HA -0.220 4.128 4.320 0.046 0.000 0.219 89 A C 2.607 180.112 177.584 -0.131 0.000 1.182 89 A CA 2.373 54.365 52.037 -0.074 0.000 0.633 89 A CB -0.851 18.193 19.000 0.074 0.000 0.819 89 A HN 0.421 nan 8.150 nan 0.000 0.448 90 S N -0.967 114.666 115.700 -0.112 0.000 2.368 90 S HA -0.205 4.292 4.470 0.046 0.000 0.225 90 S C 2.026 176.550 174.600 -0.126 0.000 1.030 90 S CA 1.686 59.835 58.200 -0.084 0.000 0.999 90 S CB -0.405 62.761 63.200 -0.056 0.000 0.844 90 S HN 0.670 nan 8.310 nan 0.000 0.459 91 M N 0.102 119.574 119.600 -0.214 0.000 2.149 91 M HA -0.150 4.357 4.480 0.046 0.000 0.261 91 M C 0.869 177.057 176.300 -0.186 0.000 1.064 91 M CA 1.658 56.820 55.300 -0.230 0.000 1.102 91 M CB -0.159 32.232 32.600 -0.348 0.000 1.369 91 M HN 0.314 nan 8.290 nan 0.000 0.408 92 Y N 0.955 121.058 120.300 -0.328 0.000 2.490 92 Y HA 0.183 4.760 4.550 0.044 0.000 0.281 92 Y C 0.587 176.208 175.900 -0.464 0.000 1.174 92 Y CA -0.054 57.717 58.100 -0.550 0.000 1.295 92 Y CB -0.502 37.257 38.460 -1.169 0.000 1.062 92 Y HN 0.291 nan 8.280 nan 0.000 0.522 93 K N -0.995 119.344 120.400 -0.101 0.000 3.069 93 K HA -0.232 4.115 4.320 0.046 0.000 0.267 93 K C -1.093 175.615 176.600 0.181 0.000 1.082 93 K CA 0.321 56.623 56.287 0.024 0.000 0.782 93 K CB -2.161 30.367 32.500 0.048 0.000 1.230 93 K HN 0.163 nan 8.250 nan 0.000 0.488 94 Y N 1.196 121.539 120.300 0.071 0.000 2.301 94 Y HA 0.200 4.776 4.550 0.045 0.000 0.328 94 Y C 1.223 177.131 175.900 0.013 0.000 1.242 94 Y CA -1.521 56.604 58.100 0.042 0.000 1.323 94 Y CB 0.447 38.944 38.460 0.061 0.000 1.266 94 Y HN 0.052 nan 8.280 nan 0.000 0.527 95 N N 1.616 120.405 118.700 0.148 0.000 2.525 95 N HA 0.396 5.164 4.740 0.046 0.000 0.271 95 N C -0.858 174.675 175.510 0.038 0.000 1.194 95 N CA -0.493 52.594 53.050 0.062 0.000 0.964 95 N CB 0.687 39.183 38.487 0.016 0.000 1.126 95 N HN 0.458 nan 8.380 nan 0.000 0.452 96 M N 2.102 121.712 119.600 0.016 0.000 2.395 96 M HA 0.513 5.021 4.480 0.046 0.000 0.307 96 M C -1.789 174.492 176.300 -0.032 0.000 1.091 96 M CA -0.343 54.950 55.300 -0.011 0.000 0.919 96 M CB 1.508 34.116 32.600 0.013 0.000 1.662 96 M HN 0.434 nan 8.290 nan 0.000 0.440 97 I N 5.356 125.877 120.570 -0.082 0.000 2.418 97 I HA 0.423 4.620 4.170 0.046 0.000 0.287 97 I C -1.295 174.839 176.117 0.028 0.000 1.008 97 I CA -0.700 60.576 61.300 -0.041 0.000 1.104 97 I CB 1.657 39.592 38.000 -0.107 0.000 1.264 97 I HN 0.620 nan 8.210 nan 0.000 0.438 98 L N 6.481 127.755 121.223 0.086 0.000 2.317 98 L HA 0.890 5.258 4.340 0.046 0.000 0.281 98 L C -0.451 176.508 176.870 0.148 0.000 1.024 98 L CA -0.188 54.721 54.840 0.115 0.000 0.810 98 L CB 1.394 43.491 42.059 0.063 0.000 1.240 98 L HN 0.759 nan 8.230 nan 0.000 0.427 99 A N 4.411 127.324 122.820 0.155 0.000 2.374 99 A HA 0.536 4.883 4.320 0.046 0.000 0.305 99 A C -1.313 176.269 177.584 -0.003 0.000 1.053 99 A CA -0.822 51.258 52.037 0.072 0.000 0.726 99 A CB 1.043 20.064 19.000 0.034 0.000 1.229 99 A HN 0.749 nan 8.150 nan 0.000 0.431 100 N N 1.752 120.437 118.700 -0.025 0.000 2.419 100 N HA 0.175 4.943 4.740 0.046 0.000 0.264 100 N C 0.985 176.449 175.510 -0.077 0.000 1.031 100 N CA 0.465 53.482 53.050 -0.056 0.000 0.951 100 N CB 1.751 40.218 38.487 -0.033 0.000 1.101 100 N HN 0.749 nan 8.380 nan 0.000 0.488 101 S N 0.487 116.120 115.700 -0.111 0.000 2.486 101 S HA -0.029 4.468 4.470 0.046 0.000 0.220 101 S C 0.351 174.898 174.600 -0.088 0.000 1.011 101 S CA 0.027 58.166 58.200 -0.103 0.000 0.921 101 S CB 0.141 63.271 63.200 -0.117 0.000 0.785 101 S HN 0.544 nan 8.310 nan 0.000 0.517 102 D N 1.910 122.253 120.400 -0.095 0.000 2.882 102 D HA -0.223 4.444 4.640 0.046 0.000 0.229 102 D C -0.111 176.138 176.300 -0.085 0.000 1.167 102 D CA 1.110 55.064 54.000 -0.077 0.000 0.759 102 D CB -2.266 38.504 40.800 -0.050 0.000 1.088 102 D HN 0.743 nan 8.370 nan 0.000 0.425 103 N N -0.284 118.350 118.700 -0.111 0.000 2.693 103 N HA -0.222 4.545 4.740 0.046 0.000 0.249 103 N C -0.562 174.906 175.510 -0.071 0.000 1.119 103 N CA 1.198 54.187 53.050 -0.102 0.000 0.717 103 N CB -0.306 38.100 38.487 -0.134 0.000 1.071 103 N HN 0.375 nan 8.380 nan 0.000 0.555 104 D N 0.268 120.633 120.400 -0.058 0.000 2.359 104 D HA 0.229 4.896 4.640 0.046 0.000 0.230 104 D C 1.135 177.414 176.300 -0.036 0.000 1.118 104 D CA -0.413 53.559 54.000 -0.046 0.000 0.844 104 D CB 1.201 41.974 40.800 -0.044 0.000 1.059 104 D HN -0.071 nan 8.370 nan 0.000 0.493 105 V N 4.450 124.347 119.914 -0.029 0.000 2.392 105 V HA -0.224 3.924 4.120 0.046 0.000 0.249 105 V C 2.254 178.329 176.094 -0.030 0.000 1.059 105 V CA 1.659 63.945 62.300 -0.023 0.000 1.051 105 V CB -0.452 31.357 31.823 -0.024 0.000 0.658 105 V HN 0.621 nan 8.190 nan 0.000 0.455 106 E N 0.067 120.248 120.200 -0.032 0.000 2.077 106 E HA -0.292 4.085 4.350 0.046 0.000 0.193 106 E C 2.257 178.831 176.600 -0.043 0.000 0.989 106 E CA 1.506 57.886 56.400 -0.034 0.000 0.800 106 E CB -0.153 29.529 29.700 -0.029 0.000 0.746 106 E HN 0.421 nan 8.360 nan 0.000 0.452 107 K N 1.639 122.011 120.400 -0.046 0.000 2.057 107 K HA -0.182 4.166 4.320 0.046 0.000 0.207 107 K C 1.678 178.231 176.600 -0.078 0.000 1.049 107 K CA 1.596 57.848 56.287 -0.059 0.000 0.931 107 K CB -0.100 32.366 32.500 -0.057 0.000 0.714 107 K HN 0.088 nan 8.250 nan 0.000 0.440 108 E N 0.313 120.476 120.200 -0.061 0.000 2.085 108 E HA -0.210 4.167 4.350 0.046 0.000 0.194 108 E C 1.997 178.547 176.600 -0.084 0.000 0.994 108 E CA 1.580 57.946 56.400 -0.058 0.000 0.801 108 E CB -0.089 29.620 29.700 0.014 0.000 0.743 108 E HN 0.458 nan 8.360 nan 0.000 0.453 109 E N 0.718 120.878 120.200 -0.066 0.000 2.051 109 E HA -0.221 4.156 4.350 0.046 0.000 0.192 109 E C 2.084 178.635 176.600 -0.082 0.000 0.991 109 E CA 0.998 57.359 56.400 -0.065 0.000 0.799 109 E CB -0.050 29.622 29.700 -0.047 0.000 0.748 109 E HN 0.076 nan 8.360 nan 0.000 0.449 110 K N 0.862 121.212 120.400 -0.084 0.000 2.057 110 K HA -0.129 4.219 4.320 0.046 0.000 0.206 110 K C 2.089 178.605 176.600 -0.139 0.000 1.050 110 K CA 0.899 57.135 56.287 -0.086 0.000 0.935 110 K CB 0.034 32.493 32.500 -0.068 0.000 0.715 110 K HN -0.071 nan 8.250 nan 0.000 0.439 111 V N 1.714 121.501 119.914 -0.212 0.000 2.287 111 V HA -0.277 3.870 4.120 0.046 0.000 0.248 111 V C 2.278 178.040 176.094 -0.554 0.000 1.053 111 V CA 1.763 63.812 62.300 -0.418 0.000 1.027 111 V CB -0.378 31.147 31.823 -0.498 0.000 0.646 111 V HN 0.348 nan 8.190 nan 0.000 0.447 112 L N -0.518 120.493 121.223 -0.353 0.000 2.083 112 L HA -0.204 4.163 4.340 0.046 0.000 0.209 112 L C 2.546 179.384 176.870 -0.053 0.000 1.083 112 L CA 1.590 56.318 54.840 -0.188 0.000 0.752 112 L CB -0.624 41.390 42.059 -0.075 0.000 0.899 112 L HN 0.404 nan 8.230 nan 0.000 0.433 113 E N -0.455 119.708 120.200 -0.062 0.000 2.085 113 E HA -0.195 4.182 4.350 0.046 0.000 0.194 113 E C 2.103 178.713 176.600 0.017 0.000 0.994 113 E CA 1.856 58.247 56.400 -0.015 0.000 0.801 113 E CB -0.108 29.576 29.700 -0.026 0.000 0.743 113 E HN 0.423 nan 8.360 nan 0.000 0.453 114 T N 0.846 115.397 114.554 -0.005 0.000 2.746 114 T HA -0.127 4.250 4.350 0.046 0.000 0.267 114 T C 1.443 176.273 174.700 0.217 0.000 1.039 114 T CA 0.875 63.015 62.100 0.066 0.000 1.142 114 T CB -0.265 68.621 68.868 0.029 0.000 0.866 114 T HN 0.066 nan 8.240 nan 0.000 0.444 115 F N 0.998 120.951 119.950 0.005 0.000 2.126 115 F HA -0.004 4.552 4.527 0.048 0.000 0.299 115 F C 2.165 177.965 175.800 -0.000 0.000 1.096 115 F CA 0.105 58.108 58.000 0.004 0.000 1.255 115 F CB -1.362 37.644 39.000 0.010 0.000 0.997 115 F HN 0.095 nan 8.300 nan 0.000 0.479 116 L N 0.371 121.710 121.223 0.193 0.000 2.046 116 L HA -0.186 4.182 4.340 0.046 0.000 0.208 116 L C 2.646 179.557 176.870 0.067 0.000 1.077 116 L CA 2.123 57.023 54.840 0.099 0.000 0.747 116 L CB -1.040 41.059 42.059 0.067 0.000 0.896 116 L HN 0.192 nan 8.230 nan 0.000 0.432 117 S N -1.375 114.366 115.700 0.069 0.000 2.423 117 S HA -0.179 4.318 4.470 0.046 0.000 0.231 117 S C 1.861 176.488 174.600 0.045 0.000 1.014 117 S CA 0.961 59.190 58.200 0.047 0.000 0.965 117 S CB -0.559 62.666 63.200 0.041 0.000 0.785 117 S HN 0.532 nan 8.310 nan 0.000 0.495 118 K N 0.807 121.247 120.400 0.065 0.000 2.487 118 K HA 0.155 4.502 4.320 0.046 0.000 0.192 118 K C -0.048 176.556 176.600 0.007 0.000 1.027 118 K CA 0.191 56.501 56.287 0.039 0.000 1.054 118 K CB -0.147 32.384 32.500 0.052 0.000 0.824 118 K HN 0.438 nan 8.250 nan 0.000 0.510 119 Q N 0.359 120.167 119.800 0.012 0.000 2.463 119 Q HA -0.142 4.225 4.340 0.046 0.000 0.299 119 Q C -0.107 175.867 176.000 -0.042 0.000 1.353 119 Q CA 0.389 56.186 55.803 -0.009 0.000 0.828 119 Q CB -2.043 26.687 28.738 -0.014 0.000 1.157 119 Q HN 0.341 nan 8.270 nan 0.000 0.436 120 V N -2.785 117.093 119.914 -0.060 0.000 2.999 120 V HA 0.027 4.174 4.120 0.046 0.000 0.307 120 V C 1.039 177.073 176.094 -0.100 0.000 1.084 120 V CA 0.516 62.737 62.300 -0.130 0.000 1.155 120 V CB 1.160 32.825 31.823 -0.262 0.000 0.975 120 V HN 0.252 nan 8.190 nan 0.000 0.490 121 D N 2.353 122.675 120.400 -0.131 0.000 2.366 121 D HA 0.294 4.962 4.640 0.046 0.000 0.205 121 D C 0.721 176.961 176.300 -0.100 0.000 1.022 121 D CA 1.422 55.350 54.000 -0.120 0.000 0.868 121 D CB 1.100 41.795 40.800 -0.175 0.000 0.953 121 D HN 0.979 nan 8.370 nan 0.000 0.514 122 G N 0.330 109.069 108.800 -0.101 0.000 2.667 122 G HA2 0.537 4.524 3.960 0.046 0.000 0.294 122 G HA3 0.537 4.524 3.960 0.046 0.000 0.294 122 G C -1.650 173.221 174.900 -0.048 0.000 1.467 122 G CA -0.655 44.411 45.100 -0.056 0.000 0.852 122 G HN -0.023 nan 8.290 nan 0.000 0.521 123 I N 0.617 121.199 120.570 0.020 0.000 2.498 123 I HA 0.442 4.640 4.170 0.046 0.000 0.290 123 I C -0.392 175.790 176.117 0.108 0.000 1.032 123 I CA -1.185 60.161 61.300 0.076 0.000 1.073 123 I CB 2.478 40.584 38.000 0.176 0.000 1.251 123 I HN 0.195 nan 8.210 nan 0.000 0.426 124 V N 6.124 126.107 119.914 0.115 0.000 2.370 124 V HA 0.262 4.409 4.120 0.046 0.000 0.279 124 V C -0.941 175.259 176.094 0.177 0.000 1.029 124 V CA -0.639 61.738 62.300 0.128 0.000 0.870 124 V CB 1.248 33.118 31.823 0.078 0.000 0.984 124 V HN 0.495 nan 8.190 nan 0.000 0.451 125 Y N 6.006 126.356 120.300 0.084 0.000 2.335 125 Y HA 0.740 5.263 4.550 -0.045 0.000 0.338 125 Y C -0.254 175.695 175.900 0.081 0.000 0.977 125 Y CA -0.718 57.427 58.100 0.075 0.000 1.114 125 Y CB 1.600 40.098 38.460 0.064 0.000 1.182 125 Y HN 0.605 nan 8.280 nan 0.000 0.463 126 M N 5.198 124.421 119.600 -0.628 0.000 2.465 126 M HA 0.746 5.254 4.480 0.046 0.000 0.316 126 M C -0.212 175.596 176.300 -0.819 0.000 1.121 126 M CA -0.512 54.539 55.300 -0.415 0.000 0.934 126 M CB 2.478 34.999 32.600 -0.132 0.000 1.692 126 M HN 0.882 nan 8.290 nan 0.000 0.444 127 G N -0.041 108.597 108.800 -0.270 0.000 2.320 127 G HA2 0.208 4.195 3.960 0.046 0.000 0.296 127 G HA3 0.208 4.195 3.960 0.046 0.000 0.296 127 G C 0.072 175.077 174.900 0.175 0.000 1.306 127 G CA -0.052 44.946 45.100 -0.171 0.000 0.836 127 G HN 0.699 nan 8.290 nan 0.000 0.517 128 S N -1.046 114.727 115.700 0.122 0.000 2.368 128 S HA 0.285 4.782 4.470 0.046 0.000 0.224 128 S C 1.206 175.917 174.600 0.186 0.000 1.029 128 S CA 1.899 60.198 58.200 0.165 0.000 0.988 128 S CB -0.450 62.681 63.200 -0.116 0.000 0.838 128 S HN 2.281 nan 8.310 nan 0.000 0.462 129 S N -0.369 115.427 115.700 0.161 0.000 2.587 129 S HA 0.600 5.097 4.470 0.046 0.000 0.269 129 S C -1.379 173.300 174.600 0.132 0.000 1.154 129 S CA -1.054 57.235 58.200 0.149 0.000 0.824 129 S CB 1.094 64.347 63.200 0.088 0.000 1.118 129 S HN 0.353 nan 8.310 nan 0.000 0.462 130 L N 2.821 124.061 121.223 0.030 0.000 2.295 130 L HA 0.406 4.773 4.340 0.046 0.000 0.288 130 L C 0.153 176.968 176.870 -0.091 0.000 1.079 130 L CA 0.131 54.881 54.840 -0.149 0.000 0.830 130 L CB 0.033 41.960 42.059 -0.220 0.000 1.200 130 L HN 0.827 nan 8.230 nan 0.000 0.438 131 D N 2.550 122.900 120.400 -0.085 0.000 2.382 131 D HA -0.094 4.573 4.640 0.046 0.000 0.240 131 D C 0.785 177.044 176.300 -0.068 0.000 1.146 131 D CA -0.066 53.901 54.000 -0.055 0.000 0.897 131 D CB 1.429 42.205 40.800 -0.040 0.000 1.197 131 D HN 0.723 nan 8.370 nan 0.000 0.432 132 E N 2.915 123.088 120.200 -0.045 0.000 2.118 132 E HA -0.208 4.169 4.350 0.046 0.000 0.195 132 E C 1.598 178.169 176.600 -0.047 0.000 0.992 132 E CA 1.677 58.051 56.400 -0.043 0.000 0.804 132 E CB 0.076 29.759 29.700 -0.028 0.000 0.741 132 E HN 0.433 nan 8.360 nan 0.000 0.458 133 K N -0.176 120.197 120.400 -0.044 0.000 2.103 133 K HA -0.130 4.217 4.320 0.046 0.000 0.207 133 K C 1.905 178.472 176.600 -0.056 0.000 1.048 133 K CA 1.390 57.651 56.287 -0.043 0.000 0.930 133 K CB -0.135 32.342 32.500 -0.037 0.000 0.716 133 K HN 0.209 nan 8.250 nan 0.000 0.444 134 I N 0.817 121.339 120.570 -0.080 0.000 2.333 134 I HA -0.160 4.037 4.170 0.046 0.000 0.246 134 I C 2.401 178.446 176.117 -0.120 0.000 1.106 134 I CA 1.128 62.361 61.300 -0.112 0.000 1.411 134 I CB -1.055 36.842 38.000 -0.171 0.000 1.082 134 I HN 0.180 nan 8.210 nan 0.000 0.420 135 R N 0.859 121.287 120.500 -0.120 0.000 2.096 135 R HA -0.200 4.167 4.340 0.046 0.000 0.240 135 R C 2.255 178.521 176.300 -0.056 0.000 1.139 135 R CA 2.516 58.563 56.100 -0.089 0.000 0.952 135 R CB -0.250 30.006 30.300 -0.073 0.000 0.854 135 R HN 0.299 nan 8.270 nan 0.000 0.436 136 T N -0.181 114.345 114.554 -0.047 0.000 2.746 136 T HA -0.171 4.206 4.350 0.046 0.000 0.267 136 T C 1.839 176.522 174.700 -0.028 0.000 1.039 136 T CA 1.607 63.688 62.100 -0.032 0.000 1.142 136 T CB -0.370 68.481 68.868 -0.028 0.000 0.866 136 T HN 0.340 nan 8.240 nan 0.000 0.444 137 S N 0.795 116.475 115.700 -0.033 0.000 2.359 137 S HA -0.058 4.440 4.470 0.046 0.000 0.224 137 S C 2.034 176.626 174.600 -0.014 0.000 1.035 137 S CA 1.030 59.216 58.200 -0.024 0.000 1.018 137 S CB -0.524 62.658 63.200 -0.030 0.000 0.876 137 S HN 0.437 nan 8.310 nan 0.000 0.448 138 L N 1.156 122.366 121.223 -0.022 0.000 2.046 138 L HA -0.084 4.284 4.340 0.046 0.000 0.208 138 L C 2.712 179.579 176.870 -0.006 0.000 1.077 138 L CA 1.773 56.608 54.840 -0.009 0.000 0.747 138 L CB -0.523 41.521 42.059 -0.025 0.000 0.896 138 L HN 0.354 nan 8.230 nan 0.000 0.432 139 K N 0.278 120.670 120.400 -0.014 0.000 2.032 139 K HA -0.227 4.121 4.320 0.046 0.000 0.209 139 K C 1.987 178.584 176.600 -0.005 0.000 1.048 139 K CA 1.896 58.177 56.287 -0.010 0.000 0.927 139 K CB -0.028 32.464 32.500 -0.014 0.000 0.712 139 K HN 0.210 nan 8.250 nan 0.000 0.441 140 N N 0.382 119.078 118.700 -0.006 0.000 2.104 140 N HA -0.149 4.619 4.740 0.046 0.000 0.190 140 N C 1.829 177.340 175.510 0.001 0.000 1.024 140 N CA 1.812 54.860 53.050 -0.004 0.000 0.853 140 N CB -0.336 38.148 38.487 -0.005 0.000 1.008 140 N HN 0.398 nan 8.380 nan 0.000 0.424 141 S N -0.095 115.608 115.700 0.006 0.000 2.470 141 S HA 0.079 4.577 4.470 0.046 0.000 0.225 141 S C 0.670 175.276 174.600 0.010 0.000 1.006 141 S CA 0.028 58.235 58.200 0.012 0.000 0.934 141 S CB 0.088 63.303 63.200 0.025 0.000 0.778 141 S HN 0.270 nan 8.310 nan 0.000 0.517 142 R N 0.679 121.183 120.500 0.007 0.000 3.770 142 R HA -0.104 4.264 4.340 0.046 0.000 0.305 142 R C -0.877 175.427 176.300 0.006 0.000 1.184 142 R CA 0.990 57.093 56.100 0.005 0.000 0.823 142 R CB -2.986 27.314 30.300 0.001 0.000 1.285 142 R HN 0.478 nan 8.270 nan 0.000 0.499 143 T N 2.362 116.925 114.554 0.014 0.000 2.794 143 T HA 0.287 4.664 4.350 0.046 0.000 0.296 143 T C -2.044 172.666 174.700 0.016 0.000 0.949 143 T CA -1.074 61.036 62.100 0.016 0.000 1.101 143 T CB 1.194 70.083 68.868 0.036 0.000 0.905 143 T HN -0.053 nan 8.240 nan 0.000 0.516 144 P HA 0.209 nan 4.420 nan 0.000 0.262 144 P C -0.878 176.439 177.300 0.029 0.000 1.182 144 P CA -0.131 62.976 63.100 0.012 0.000 0.761 144 P CB 0.438 32.137 31.700 -0.000 0.000 0.795 145 V N 4.638 124.576 119.914 0.040 0.000 2.888 145 V HA 0.537 4.684 4.120 0.046 0.000 0.309 145 V C -1.204 174.932 176.094 0.070 0.000 1.114 145 V CA -0.750 61.589 62.300 0.064 0.000 0.940 145 V CB 2.602 34.465 31.823 0.065 0.000 1.021 145 V HN 0.165 nan 8.190 nan 0.000 0.426 146 V N 7.015 126.985 119.914 0.094 0.000 2.588 146 V HA 0.526 4.673 4.120 0.046 0.000 0.304 146 V C -0.241 175.941 176.094 0.146 0.000 1.042 146 V CA -0.653 61.707 62.300 0.100 0.000 0.877 146 V CB 1.765 33.639 31.823 0.086 0.000 0.996 146 V HN 0.794 nan 8.190 nan 0.000 0.425 147 L N 5.218 126.533 121.223 0.154 0.000 2.326 147 L HA 0.688 5.055 4.340 0.046 0.000 0.278 147 L C -0.242 176.742 176.870 0.191 0.000 1.092 147 L CA -0.708 54.264 54.840 0.221 0.000 0.810 147 L CB 1.541 43.721 42.059 0.201 0.000 1.153 147 L HN 0.601 nan 8.230 nan 0.000 0.439 148 V N -0.622 119.418 119.914 0.209 0.000 2.483 148 V HA 0.821 4.968 4.120 0.046 0.000 0.297 148 V C 0.577 176.819 176.094 0.247 0.000 1.027 148 V CA 0.103 62.510 62.300 0.179 0.000 0.855 148 V CB 1.004 32.897 31.823 0.117 0.000 0.995 148 V HN 0.994 nan 8.190 nan 0.000 0.424 149 G N 2.512 111.470 108.800 0.263 0.000 2.162 149 G HA2 -0.181 3.806 3.960 0.046 0.000 0.260 149 G HA3 -0.181 3.806 3.960 0.046 0.000 0.260 149 G C 0.283 175.389 174.900 0.344 0.000 0.976 149 G CA 0.667 45.982 45.100 0.359 0.000 0.655 149 G HN 1.593 nan 8.290 nan 0.000 0.533 150 T N -0.767 113.963 114.554 0.294 0.000 2.843 150 T HA 0.697 5.074 4.350 0.046 0.000 0.302 150 T C -1.069 173.754 174.700 0.206 0.000 1.232 150 T CA -0.510 61.730 62.100 0.233 0.000 1.009 150 T CB 1.478 70.496 68.868 0.250 0.000 1.254 150 T HN 0.556 nan 8.240 nan 0.000 0.504 151 I N 2.501 123.161 120.570 0.150 0.000 2.498 151 I HA 0.333 4.530 4.170 0.046 0.000 0.290 151 I C -0.641 175.524 176.117 0.080 0.000 1.032 151 I CA -0.982 60.393 61.300 0.125 0.000 1.073 151 I CB 1.999 40.079 38.000 0.132 0.000 1.251 151 I HN 0.618 nan 8.210 nan 0.000 0.426 152 D N 4.367 124.805 120.400 0.063 0.000 2.450 152 D HA 0.029 4.697 4.640 0.046 0.000 0.247 152 D C 1.313 177.630 176.300 0.028 0.000 1.162 152 D CA 0.527 54.545 54.000 0.031 0.000 0.879 152 D CB 1.658 42.472 40.800 0.022 0.000 1.163 152 D HN 0.707 nan 8.370 nan 0.000 0.472 153 G N 3.518 112.328 108.800 0.016 0.000 2.469 153 G HA2 -0.272 3.715 3.960 0.046 0.000 0.219 153 G HA3 -0.272 3.715 3.960 0.046 0.000 0.219 153 G C 1.009 175.916 174.900 0.012 0.000 1.150 153 G CA 0.524 45.632 45.100 0.014 0.000 0.763 153 G HN 0.580 nan 8.290 nan 0.000 0.561 154 D N 0.560 120.964 120.400 0.007 0.000 2.363 154 D HA 0.044 4.711 4.640 0.046 0.000 0.220 154 D C 0.846 177.153 176.300 0.012 0.000 0.994 154 D CA 0.274 54.278 54.000 0.006 0.000 0.890 154 D CB -0.026 40.775 40.800 0.001 0.000 0.906 154 D HN 0.349 nan 8.370 nan 0.000 0.530 155 K N 0.374 120.786 120.400 0.019 0.000 3.096 155 K HA -0.230 4.117 4.320 0.046 0.000 0.266 155 K C 0.807 177.421 176.600 0.023 0.000 1.043 155 K CA 0.942 57.245 56.287 0.027 0.000 0.758 155 K CB -1.360 31.157 32.500 0.028 0.000 1.260 155 K HN 0.511 nan 8.250 nan 0.000 0.481 156 E N -0.495 119.717 120.200 0.019 0.000 2.500 156 E HA 0.119 4.496 4.350 0.046 0.000 0.217 156 E C 0.429 177.040 176.600 0.019 0.000 0.848 156 E CA -0.403 56.008 56.400 0.017 0.000 1.217 156 E CB 0.306 30.012 29.700 0.011 0.000 1.217 156 E HN 0.312 nan 8.360 nan 0.000 0.573 157 I N 4.091 124.673 120.570 0.019 0.000 2.618 157 I HA 0.103 4.300 4.170 0.046 0.000 0.284 157 I C -2.132 174.008 176.117 0.038 0.000 1.146 157 I CA -1.924 59.389 61.300 0.023 0.000 1.425 157 I CB 0.252 38.261 38.000 0.014 0.000 1.383 157 I HN -0.118 nan 8.210 nan 0.000 0.562 158 P HA 0.009 nan 4.420 nan 0.000 0.265 158 P C -0.809 176.532 177.300 0.068 0.000 1.187 158 P CA 0.122 63.252 63.100 0.050 0.000 0.766 158 P CB 0.588 32.316 31.700 0.046 0.000 0.820 159 S N 0.705 116.448 115.700 0.072 0.000 2.570 159 S HA 0.672 5.169 4.470 0.046 0.000 0.270 159 S C -1.293 173.357 174.600 0.083 0.000 1.149 159 S CA -0.764 57.492 58.200 0.092 0.000 0.837 159 S CB 1.073 64.340 63.200 0.111 0.000 1.124 159 S HN 0.080 nan 8.310 nan 0.000 0.465 160 V N 2.421 122.391 119.914 0.094 0.000 2.483 160 V HA 0.678 4.825 4.120 0.046 0.000 0.297 160 V C -0.665 175.482 176.094 0.087 0.000 1.027 160 V CA -0.544 61.799 62.300 0.072 0.000 0.855 160 V CB 1.244 33.099 31.823 0.053 0.000 0.995 160 V HN 0.971 nan 8.190 nan 0.000 0.424 161 N N 2.526 121.257 118.700 0.050 0.000 2.825 161 N HA 0.580 5.347 4.740 0.046 0.000 0.253 161 N C -0.799 174.635 175.510 -0.127 0.000 1.426 161 N CA -0.649 52.405 53.050 0.006 0.000 0.851 161 N CB 2.994 41.525 38.487 0.073 0.000 1.470 161 N HN 0.726 nan 8.380 nan 0.000 0.517 162 I N -1.800 118.581 120.570 -0.315 0.000 3.156 162 I HA 0.345 4.543 4.170 0.046 0.000 0.306 162 I C 0.330 176.131 176.117 -0.526 0.000 1.048 162 I CA -0.275 60.817 61.300 -0.347 0.000 1.207 162 I CB 0.500 38.317 38.000 -0.306 0.000 1.456 162 I HN 0.263 nan 8.210 nan 0.000 0.616 163 D N 1.807 122.060 120.400 -0.246 0.000 2.402 163 D HA 0.107 4.774 4.640 0.046 0.000 0.235 163 D C 0.433 176.642 176.300 -0.151 0.000 1.226 163 D CA 0.073 53.993 54.000 -0.133 0.000 0.918 163 D CB 0.131 40.956 40.800 0.043 0.000 1.043 163 D HN 0.541 nan 8.370 nan 0.000 0.506 164 Y N 1.701 122.028 120.300 0.044 0.000 2.242 164 Y HA -0.128 4.458 4.550 0.059 0.000 0.291 164 Y C 2.298 178.244 175.900 0.076 0.000 1.137 164 Y CA 1.312 59.424 58.100 0.020 0.000 1.181 164 Y CB -0.691 37.780 38.460 0.019 0.000 0.989 164 Y HN 0.644 nan 8.280 nan 0.000 0.527 165 H N -0.551 118.611 119.070 0.153 0.000 2.290 165 H HA -0.197 4.386 4.556 0.044 0.000 0.298 165 H C 2.174 177.589 175.328 0.145 0.000 1.087 165 H CA 1.790 57.908 56.048 0.117 0.000 1.291 165 H CB -0.298 29.510 29.762 0.076 0.000 1.369 165 H HN 0.228 nan 8.280 nan 0.000 0.492 166 L N 0.735 122.208 121.223 0.417 0.000 2.046 166 L HA -0.067 4.300 4.340 0.046 0.000 0.208 166 L C 2.512 179.588 176.870 0.343 0.000 1.077 166 L CA 1.980 57.055 54.840 0.392 0.000 0.747 166 L CB -1.219 41.033 42.059 0.321 0.000 0.896 166 L HN 0.455 nan 8.230 nan 0.000 0.432 167 A N -0.644 122.248 122.820 0.120 0.000 1.902 167 A HA -0.084 4.264 4.320 0.046 0.000 0.217 167 A C 2.447 180.109 177.584 0.129 0.000 1.181 167 A CA 1.769 53.777 52.037 -0.048 0.000 0.623 167 A CB -1.125 17.598 19.000 -0.461 0.000 0.818 167 A HN 0.567 nan 8.150 nan 0.000 0.443 168 A N -1.304 121.632 122.820 0.193 0.000 1.902 168 A HA -0.110 4.237 4.320 0.046 0.000 0.217 168 A C 2.145 179.893 177.584 0.272 0.000 1.181 168 A CA 1.709 53.921 52.037 0.292 0.000 0.623 168 A CB -0.857 18.250 19.000 0.178 0.000 0.818 168 A HN 0.767 nan 8.150 nan 0.000 0.443 169 Y N 0.575 120.946 120.300 0.118 0.000 2.114 169 Y HA -0.268 4.309 4.550 0.044 0.000 0.284 169 Y C 2.512 178.487 175.900 0.124 0.000 1.143 169 Y CA 2.391 60.555 58.100 0.106 0.000 1.135 169 Y CB -0.608 37.921 38.460 0.115 0.000 0.980 169 Y HN 0.435 nan 8.280 nan 0.000 0.499 170 Q N -0.436 119.419 119.800 0.092 0.000 2.096 170 Q HA -0.187 4.180 4.340 0.046 0.000 0.204 170 Q C 2.424 178.406 176.000 -0.030 0.000 0.982 170 Q CA 2.070 57.879 55.803 0.010 0.000 0.850 170 Q CB -0.240 28.620 28.738 0.202 0.000 0.901 170 Q HN 0.431 nan 8.270 nan 0.000 0.422 171 S N 0.077 115.797 115.700 0.033 0.000 2.368 171 S HA -0.115 4.382 4.470 0.046 0.000 0.224 171 S C 2.076 176.668 174.600 -0.014 0.000 1.029 171 S CA 1.554 59.759 58.200 0.009 0.000 0.988 171 S CB -0.341 62.867 63.200 0.014 0.000 0.838 171 S HN 0.412 nan 8.310 nan 0.000 0.462 172 T N 1.914 116.487 114.554 0.030 0.000 2.746 172 T HA -0.082 4.296 4.350 0.046 0.000 0.267 172 T C 1.811 176.472 174.700 -0.066 0.000 1.039 172 T CA 1.268 63.401 62.100 0.056 0.000 1.142 172 T CB -0.191 68.798 68.868 0.202 0.000 0.866 172 T HN 0.361 nan 8.240 nan 0.000 0.444 173 K N 1.172 121.452 120.400 -0.199 0.000 2.097 173 K HA -0.128 4.220 4.320 0.046 0.000 0.206 173 K C 2.359 178.884 176.600 -0.125 0.000 1.049 173 K CA 1.318 57.466 56.287 -0.232 0.000 0.933 173 K CB -0.083 32.152 32.500 -0.442 0.000 0.717 173 K HN 0.205 nan 8.250 nan 0.000 0.442 174 K N 0.689 121.032 120.400 -0.096 0.000 2.063 174 K HA -0.148 4.199 4.320 0.046 0.000 0.208 174 K C 2.023 178.589 176.600 -0.056 0.000 1.048 174 K CA 1.444 57.696 56.287 -0.057 0.000 0.928 174 K CB -0.074 32.404 32.500 -0.036 0.000 0.713 174 K HN 0.149 nan 8.250 nan 0.000 0.442 175 L N 0.632 121.818 121.223 -0.061 0.000 2.093 175 L HA -0.154 4.213 4.340 0.046 0.000 0.208 175 L C 2.398 179.233 176.870 -0.059 0.000 1.085 175 L CA 0.944 55.743 54.840 -0.068 0.000 0.755 175 L CB -0.357 41.658 42.059 -0.073 0.000 0.904 175 L HN 0.227 nan 8.230 nan 0.000 0.435 176 I N 0.079 120.617 120.570 -0.053 0.000 2.226 176 I HA -0.302 3.895 4.170 0.046 0.000 0.245 176 I C 1.947 178.039 176.117 -0.042 0.000 1.100 176 I CA 1.290 62.562 61.300 -0.046 0.000 1.374 176 I CB -0.358 37.611 38.000 -0.052 0.000 1.057 176 I HN 0.261 nan 8.210 nan 0.000 0.413 177 D N 0.233 120.606 120.400 -0.045 0.000 2.264 177 D HA -0.104 4.563 4.640 0.046 0.000 0.208 177 D C 2.089 178.371 176.300 -0.030 0.000 0.966 177 D CA 1.362 55.342 54.000 -0.034 0.000 0.864 177 D CB -0.129 40.652 40.800 -0.032 0.000 0.933 177 D HN 0.347 nan 8.370 nan 0.000 0.499 178 S N -1.168 114.510 115.700 -0.037 0.000 2.671 178 S HA 0.349 4.846 4.470 0.046 0.000 0.220 178 S C 1.552 176.130 174.600 -0.037 0.000 0.951 178 S CA 0.322 58.500 58.200 -0.036 0.000 0.932 178 S CB 0.347 63.521 63.200 -0.043 0.000 0.777 178 S HN 0.267 nan 8.310 nan 0.000 0.508 179 G N 1.325 110.104 108.800 -0.035 0.000 2.159 179 G HA2 -0.207 3.780 3.960 0.046 0.000 0.227 179 G HA3 -0.207 3.780 3.960 0.046 0.000 0.227 179 G C -0.284 174.595 174.900 -0.036 0.000 0.986 179 G CA -0.442 44.640 45.100 -0.030 0.000 0.651 179 G HN 0.518 nan 8.290 nan 0.000 0.523 180 N N 0.516 119.187 118.700 -0.048 0.000 2.520 180 N HA 0.310 5.078 4.740 0.046 0.000 0.273 180 N C 0.864 176.353 175.510 -0.034 0.000 1.155 180 N CA 0.103 53.120 53.050 -0.055 0.000 0.967 180 N CB 1.141 39.577 38.487 -0.085 0.000 1.092 180 N HN 0.145 nan 8.380 nan 0.000 0.457 181 K N 1.386 121.771 120.400 -0.025 0.000 2.387 181 K HA 0.136 4.483 4.320 0.046 0.000 0.197 181 K C -0.029 176.570 176.600 -0.001 0.000 1.127 181 K CA 0.622 56.902 56.287 -0.013 0.000 0.950 181 K CB 0.707 33.202 32.500 -0.009 0.000 1.017 181 K HN 0.382 nan 8.250 nan 0.000 0.519 182 K N 1.663 122.065 120.400 0.003 0.000 2.414 182 K HA 0.419 4.767 4.320 0.046 0.000 0.251 182 K C -0.686 175.935 176.600 0.035 0.000 1.037 182 K CA -0.173 56.131 56.287 0.029 0.000 0.980 182 K CB 1.090 33.611 32.500 0.034 0.000 1.280 182 K HN -0.060 nan 8.250 nan 0.000 0.451 183 I N 2.506 123.129 120.570 0.088 0.000 2.389 183 I HA 0.302 4.499 4.170 0.046 0.000 0.288 183 I C 0.054 176.314 176.117 0.238 0.000 0.999 183 I CA -0.736 60.635 61.300 0.119 0.000 1.129 183 I CB 1.808 39.903 38.000 0.158 0.000 1.288 183 I HN 0.510 nan 8.210 nan 0.000 0.444 184 A N 6.156 129.068 122.820 0.152 0.000 2.316 184 A HA 0.504 4.852 4.320 0.046 0.000 0.284 184 A C -1.354 176.245 177.584 0.023 0.000 1.115 184 A CA -0.148 52.007 52.037 0.197 0.000 0.812 184 A CB 0.458 19.617 19.000 0.264 0.000 1.064 184 A HN 0.687 nan 8.150 nan 0.000 0.489 185 Y N 1.481 121.677 120.300 -0.173 0.000 2.328 185 Y HA 0.553 5.129 4.550 0.043 0.000 0.336 185 Y C -0.486 175.381 175.900 -0.054 0.000 0.960 185 Y CA -0.470 57.462 58.100 -0.280 0.000 1.134 185 Y CB 1.336 39.344 38.460 -0.753 0.000 1.166 185 Y HN 0.539 nan 8.280 nan 0.000 0.464 186 I N 7.928 128.569 120.570 0.119 0.000 2.321 186 I HA 0.419 4.616 4.170 0.046 0.000 0.291 186 I C -0.299 175.918 176.117 0.167 0.000 0.998 186 I CA -0.387 60.997 61.300 0.140 0.000 1.227 186 I CB 0.907 38.907 38.000 -0.000 0.000 1.368 186 I HN 0.634 nan 8.210 nan 0.000 0.466 187 M N 4.143 123.815 119.600 0.119 0.000 2.716 187 M HA 0.774 5.281 4.480 0.046 0.000 0.278 187 M C -0.014 176.211 176.300 -0.124 0.000 1.281 187 M CA -0.758 54.577 55.300 0.059 0.000 0.814 187 M CB 1.505 34.134 32.600 0.047 0.000 1.719 187 M HN 0.405 nan 8.290 nan 0.000 0.457 188 G N 0.239 108.915 108.800 -0.208 0.000 2.486 188 G HA2 0.293 4.280 3.960 0.046 0.000 0.272 188 G HA3 0.293 4.280 3.960 0.046 0.000 0.272 188 G C -0.607 174.230 174.900 -0.105 0.000 1.426 188 G CA -0.496 44.325 45.100 -0.464 0.000 1.058 188 G HN 0.821 nan 8.290 nan 0.000 0.531 189 S N -1.075 114.682 115.700 0.094 0.000 2.544 189 S HA -0.003 4.494 4.470 0.046 0.000 0.290 189 S C 1.341 175.967 174.600 0.042 0.000 1.276 189 S CA -0.705 57.559 58.200 0.106 0.000 1.075 189 S CB 0.249 63.546 63.200 0.163 0.000 0.849 189 S HN 0.382 nan 8.310 nan 0.000 0.494 190 L N 5.521 126.755 121.223 0.017 0.000 2.622 190 L HA 0.145 4.513 4.340 0.046 0.000 0.233 190 L C 1.929 178.801 176.870 0.004 0.000 1.156 190 L CA 1.381 56.219 54.840 -0.004 0.000 0.866 190 L CB -0.649 41.405 42.059 -0.009 0.000 0.980 190 L HN 0.693 nan 8.230 nan 0.000 0.448 191 K N -0.798 119.614 120.400 0.020 0.000 2.366 191 K HA -0.001 4.347 4.320 0.046 0.000 0.198 191 K C -0.102 176.508 176.600 0.017 0.000 1.044 191 K CA 0.198 56.496 56.287 0.018 0.000 0.973 191 K CB 0.102 32.616 32.500 0.024 0.000 0.767 191 K HN 0.285 nan 8.250 nan 0.000 0.475 192 D N 0.272 120.684 120.400 0.019 0.000 2.175 192 D HA 0.040 4.707 4.640 0.046 0.000 0.248 192 D C 1.231 177.522 176.300 -0.015 0.000 1.047 192 D CA -0.317 53.691 54.000 0.014 0.000 0.883 192 D CB 2.090 42.912 40.800 0.036 0.000 1.180 192 D HN -0.323 nan 8.370 nan 0.000 0.438 193 V N 2.114 122.023 119.914 -0.008 0.000 2.407 193 V HA -0.231 3.917 4.120 0.046 0.000 0.248 193 V C 2.365 178.436 176.094 -0.039 0.000 1.055 193 V CA 1.619 63.918 62.300 -0.003 0.000 1.049 193 V CB -0.564 31.278 31.823 0.031 0.000 0.662 193 V HN 0.625 nan 8.190 nan 0.000 0.455 194 E N 0.733 120.854 120.200 -0.132 0.000 2.130 194 E HA -0.272 4.105 4.350 0.046 0.000 0.196 194 E C 1.566 177.999 176.600 -0.279 0.000 0.998 194 E CA 1.771 57.934 56.400 -0.395 0.000 0.806 194 E CB -0.625 28.550 29.700 -0.875 0.000 0.738 194 E HN 0.625 nan 8.360 nan 0.000 0.459 195 N N 0.807 119.403 118.700 -0.174 0.000 2.368 195 N HA -0.059 4.709 4.740 0.046 0.000 0.176 195 N C 2.081 177.515 175.510 -0.126 0.000 1.021 195 N CA 1.856 54.818 53.050 -0.147 0.000 0.888 195 N CB -0.260 38.167 38.487 -0.099 0.000 0.995 195 N HN 0.500 nan 8.380 nan 0.000 0.437 196 T N -0.529 113.978 114.554 -0.077 0.000 2.867 196 T HA -0.005 4.372 4.350 0.046 0.000 0.268 196 T C 1.562 176.234 174.700 -0.047 0.000 1.057 196 T CA 0.826 62.891 62.100 -0.058 0.000 1.136 196 T CB -0.005 68.846 68.868 -0.028 0.000 0.874 196 T HN -0.009 nan 8.240 nan 0.000 0.466 197 E N 1.562 121.755 120.200 -0.012 0.000 2.077 197 E HA -0.053 4.324 4.350 0.046 0.000 0.193 197 E C 2.525 179.109 176.600 -0.027 0.000 0.989 197 E CA 0.885 57.318 56.400 0.055 0.000 0.800 197 E CB -0.272 29.528 29.700 0.166 0.000 0.746 197 E HN 0.608 nan 8.360 nan 0.000 0.452 198 R N 0.148 120.591 120.500 -0.094 0.000 2.081 198 R HA -0.118 4.249 4.340 0.046 0.000 0.235 198 R C 2.392 178.481 176.300 -0.351 0.000 1.131 198 R CA 1.624 57.582 56.100 -0.237 0.000 0.960 198 R CB -0.350 29.718 30.300 -0.388 0.000 0.856 198 R HN 0.101 nan 8.270 nan 0.000 0.436 199 M N 0.592 120.023 119.600 -0.282 0.000 2.117 199 M HA -0.133 4.375 4.480 0.046 0.000 0.262 199 M C 1.911 178.144 176.300 -0.111 0.000 1.065 199 M CA 1.597 56.792 55.300 -0.175 0.000 1.114 199 M CB -0.052 32.470 32.600 -0.129 0.000 1.361 199 M HN -0.073 nan 8.290 nan 0.000 0.408 200 V N 0.154 119.977 119.914 -0.151 0.000 2.295 200 V HA -0.191 3.956 4.120 0.046 0.000 0.246 200 V C 2.512 178.423 176.094 -0.306 0.000 1.049 200 V CA 2.059 64.255 62.300 -0.174 0.000 1.024 200 V CB -1.984 29.796 31.823 -0.072 0.000 0.648 200 V HN 0.686 nan 8.190 nan 0.000 0.447 201 G N -1.431 107.061 108.800 -0.513 0.000 2.421 201 G HA2 -0.341 3.646 3.960 0.046 0.000 0.216 201 G HA3 -0.341 3.646 3.960 0.046 0.000 0.216 201 G C 1.540 176.455 174.900 0.024 0.000 1.171 201 G CA 1.179 46.011 45.100 -0.447 0.000 0.775 201 G HN 0.543 nan 8.290 nan 0.000 0.543 202 Y N 1.356 121.607 120.300 -0.082 0.000 2.081 202 Y HA -0.234 4.345 4.550 0.048 0.000 0.280 202 Y C 3.033 178.961 175.900 0.045 0.000 1.163 202 Y CA 2.431 60.553 58.100 0.037 0.000 1.135 202 Y CB -0.543 37.923 38.460 0.010 0.000 0.970 202 Y HN 0.316 nan 8.280 nan 0.000 0.498 203 Q N -0.085 119.652 119.800 -0.106 0.000 2.096 203 Q HA -0.239 4.128 4.340 0.046 0.000 0.204 203 Q C 2.200 178.138 176.000 -0.103 0.000 0.982 203 Q CA 2.052 57.729 55.803 -0.211 0.000 0.850 203 Q CB -0.221 28.350 28.738 -0.278 0.000 0.901 203 Q HN 0.642 nan 8.270 nan 0.000 0.422 204 E N 0.211 120.397 120.200 -0.024 0.000 2.077 204 E HA -0.197 4.180 4.350 0.046 0.000 0.193 204 E C 1.956 178.665 176.600 0.181 0.000 0.989 204 E CA 0.965 57.408 56.400 0.072 0.000 0.800 204 E CB -0.111 29.637 29.700 0.080 0.000 0.746 204 E HN 0.372 nan 8.360 nan 0.000 0.452 205 A N 1.029 123.988 122.820 0.232 0.000 1.898 205 A HA -0.146 4.201 4.320 0.046 0.000 0.216 205 A C 2.174 179.758 177.584 0.001 0.000 1.181 205 A CA 0.967 53.076 52.037 0.120 0.000 0.620 205 A CB -0.585 18.363 19.000 -0.087 0.000 0.819 205 A HN 0.122 nan 8.150 nan 0.000 0.442 206 L N -1.140 120.034 121.223 -0.082 0.000 2.017 206 L HA -0.176 4.191 4.340 0.046 0.000 0.208 206 L C 2.583 179.433 176.870 -0.034 0.000 1.073 206 L CA 1.278 56.060 54.840 -0.098 0.000 0.745 206 L CB -0.658 41.288 42.059 -0.189 0.000 0.894 206 L HN 0.442 nan 8.230 nan 0.000 0.432 207 L N 0.458 121.670 121.223 -0.019 0.000 2.042 207 L HA -0.251 4.117 4.340 0.046 0.000 0.210 207 L C 2.539 179.421 176.870 0.021 0.000 1.076 207 L CA 1.918 56.759 54.840 0.002 0.000 0.749 207 L CB -0.628 41.429 42.059 -0.002 0.000 0.893 207 L HN 0.310 nan 8.230 nan 0.000 0.432 208 E N -0.683 119.546 120.200 0.048 0.000 2.160 208 E HA -0.213 4.164 4.350 0.046 0.000 0.195 208 E C 1.707 178.329 176.600 0.038 0.000 0.991 208 E CA 1.071 57.508 56.400 0.063 0.000 0.810 208 E CB -0.130 29.648 29.700 0.130 0.000 0.742 208 E HN 0.589 nan 8.360 nan 0.000 0.466 209 A N 0.396 123.228 122.820 0.020 0.000 2.275 209 A HA 0.086 4.433 4.320 0.046 0.000 0.212 209 A C 0.297 177.882 177.584 0.002 0.000 1.201 209 A CA 0.458 52.498 52.037 0.005 0.000 0.843 209 A CB -0.448 18.546 19.000 -0.010 0.000 0.873 209 A HN 0.518 nan 8.150 nan 0.000 0.492 210 N N -1.108 117.595 118.700 0.005 0.000 2.735 210 N HA -0.152 4.616 4.740 0.046 0.000 0.248 210 N C -0.713 174.797 175.510 0.000 0.000 1.083 210 N CA 0.703 53.755 53.050 0.004 0.000 0.703 210 N CB -1.320 37.170 38.487 0.006 0.000 1.005 210 N HN 0.592 nan 8.380 nan 0.000 0.550 211 I N 0.885 121.451 120.570 -0.005 0.000 2.336 211 I HA 0.142 4.339 4.170 0.046 0.000 0.292 211 I C 0.734 176.852 176.117 0.001 0.000 0.991 211 I CA -0.545 60.750 61.300 -0.009 0.000 1.227 211 I CB 1.043 39.029 38.000 -0.023 0.000 1.366 211 I HN 0.077 nan 8.210 nan 0.000 0.466 212 E N 4.964 125.169 120.200 0.008 0.000 2.373 212 E HA 0.071 4.448 4.350 0.046 0.000 0.267 212 E C -0.687 175.941 176.600 0.047 0.000 1.032 212 E CA -0.307 56.112 56.400 0.032 0.000 0.889 212 E CB 1.010 30.721 29.700 0.019 0.000 0.984 212 E HN 0.334 nan 8.360 nan 0.000 0.425 213 F N 2.953 122.870 119.950 -0.056 0.000 2.443 213 F HA 0.109 4.662 4.527 0.043 0.000 0.353 213 F C -0.120 175.672 175.800 -0.014 0.000 1.101 213 F CA -0.191 57.774 58.000 -0.059 0.000 1.226 213 F CB 0.698 39.662 39.000 -0.059 0.000 1.140 213 F HN 0.220 nan 8.300 nan 0.000 0.557 214 D N 5.019 124.889 120.400 -0.882 0.000 2.542 214 D HA 0.106 4.773 4.640 0.046 0.000 0.252 214 D C 0.645 176.361 176.300 -0.973 0.000 1.222 214 D CA -0.336 53.232 54.000 -0.720 0.000 0.895 214 D CB 1.121 41.739 40.800 -0.305 0.000 1.207 214 D HN 0.782 nan 8.370 nan 0.000 0.558 215 E N 2.577 122.258 120.200 -0.866 0.000 2.209 215 E HA -0.217 4.160 4.350 0.046 0.000 0.196 215 E C 0.340 176.739 176.600 -0.335 0.000 0.993 215 E CA 1.008 57.119 56.400 -0.483 0.000 0.819 215 E CB -0.262 29.357 29.700 -0.136 0.000 0.745 215 E HN 0.430 nan 8.360 nan 0.000 0.477 216 N N 0.404 118.918 118.700 -0.310 0.000 2.512 216 N HA 0.015 4.782 4.740 0.046 0.000 0.183 216 N C 1.118 176.378 175.510 -0.416 0.000 1.073 216 N CA 0.432 53.303 53.050 -0.297 0.000 0.911 216 N CB 0.090 38.478 38.487 -0.165 0.000 0.964 216 N HN 0.207 nan 8.380 nan 0.000 0.447 217 L N 0.447 121.483 121.223 -0.311 0.000 2.667 217 L HA 0.229 4.596 4.340 0.046 0.000 0.232 217 L C -0.361 176.407 176.870 -0.170 0.000 1.138 217 L CA -0.064 54.700 54.840 -0.126 0.000 0.921 217 L CB 0.447 42.558 42.059 0.088 0.000 1.180 217 L HN -0.048 nan 8.230 nan 0.000 0.487 218 V N 0.264 119.949 119.914 -0.382 0.000 2.370 218 V HA 0.317 4.464 4.120 0.046 0.000 0.283 218 V C -0.612 175.226 176.094 -0.427 0.000 1.023 218 V CA -0.258 61.916 62.300 -0.211 0.000 0.857 218 V CB 1.369 33.174 31.823 -0.030 0.000 0.985 218 V HN 0.005 nan 8.190 nan 0.000 0.443 219 F N 3.770 123.720 119.950 -0.001 0.000 2.382 219 F HA 0.509 5.061 4.527 0.042 0.000 0.361 219 F C 0.520 176.306 175.800 -0.024 0.000 1.109 219 F CA -0.666 57.327 58.000 -0.012 0.000 1.031 219 F CB 1.233 40.222 39.000 -0.019 0.000 1.234 219 F HN 0.623 nan 8.300 nan 0.000 0.445 220 E N 0.488 120.736 120.200 0.080 0.000 2.232 220 E HA 0.758 5.136 4.350 0.046 0.000 0.264 220 E C 0.721 177.332 176.600 0.019 0.000 0.973 220 E CA -0.934 55.481 56.400 0.025 0.000 0.849 220 E CB 1.811 31.513 29.700 0.004 0.000 1.198 220 E HN 0.695 nan 8.360 nan 0.000 0.407 221 G N 1.401 110.185 108.800 -0.025 0.000 2.132 221 G HA2 -0.215 3.772 3.960 0.046 0.000 0.234 221 G HA3 -0.215 3.772 3.960 0.046 0.000 0.234 221 G C -0.742 174.133 174.900 -0.041 0.000 0.989 221 G CA -0.120 45.001 45.100 0.036 0.000 0.676 221 G HN 0.505 nan 8.290 nan 0.000 0.522 222 N N -0.272 118.252 118.700 -0.293 0.000 2.424 222 N HA 0.625 5.393 4.740 0.046 0.000 0.271 222 N C 0.013 175.086 175.510 -0.729 0.000 0.985 222 N CA -0.249 52.618 53.050 -0.305 0.000 0.921 222 N CB 1.300 39.689 38.487 -0.163 0.000 1.149 222 N HN 0.225 nan 8.380 nan 0.000 0.492 223 Y N -0.794 119.363 120.300 -0.237 0.000 2.476 223 Y HA 0.081 4.688 4.550 0.095 0.000 0.274 223 Y C 1.175 176.971 175.900 -0.173 0.000 1.120 223 Y CA -0.282 57.588 58.100 -0.382 0.000 1.214 223 Y CB 0.487 38.782 38.460 -0.275 0.000 1.285 223 Y HN 0.410 nan 8.280 nan 0.000 0.520 224 S N -1.217 114.520 115.700 0.062 0.000 2.638 224 S HA 0.175 4.673 4.470 0.046 0.000 0.298 224 S C 0.613 175.272 174.600 0.097 0.000 1.111 224 S CA -0.644 57.615 58.200 0.099 0.000 1.027 224 S CB 1.256 64.521 63.200 0.108 0.000 1.064 224 S HN 0.315 nan 8.310 nan 0.000 0.525 225 Y N 1.852 122.161 120.300 0.015 0.000 2.069 225 Y HA -0.240 4.336 4.550 0.042 0.000 0.278 225 Y C 2.043 177.939 175.900 -0.007 0.000 1.175 225 Y CA 2.623 60.727 58.100 0.006 0.000 1.134 225 Y CB -0.528 37.943 38.460 0.019 0.000 0.965 225 Y HN 0.839 nan 8.280 nan 0.000 0.498 226 E N 0.177 120.473 120.200 0.160 0.000 2.118 226 E HA -0.240 4.137 4.350 0.046 0.000 0.195 226 E C 2.204 178.777 176.600 -0.045 0.000 0.992 226 E CA 1.771 58.200 56.400 0.050 0.000 0.804 226 E CB -0.303 29.461 29.700 0.107 0.000 0.741 226 E HN 0.643 nan 8.360 nan 0.000 0.458 227 Q N -0.345 119.440 119.800 -0.026 0.000 2.084 227 Q HA -0.084 4.283 4.340 0.046 0.000 0.202 227 Q C 2.349 178.284 176.000 -0.108 0.000 0.978 227 Q CA 1.260 57.034 55.803 -0.048 0.000 0.844 227 Q CB -0.337 28.389 28.738 -0.021 0.000 0.898 227 Q HN 0.435 nan 8.270 nan 0.000 0.426 228 G N 1.682 110.399 108.800 -0.139 0.000 2.446 228 G HA2 -0.285 3.703 3.960 0.046 0.000 0.217 228 G HA3 -0.285 3.703 3.960 0.046 0.000 0.217 228 G C 1.295 176.050 174.900 -0.242 0.000 1.168 228 G CA 0.849 45.833 45.100 -0.193 0.000 0.771 228 G HN 0.214 nan 8.290 nan 0.000 0.551 229 K N 0.741 120.965 120.400 -0.293 0.000 2.057 229 K HA 0.010 4.357 4.320 0.046 0.000 0.207 229 K C 2.868 179.355 176.600 -0.188 0.000 1.049 229 K CA 1.111 57.238 56.287 -0.267 0.000 0.931 229 K CB -0.296 32.041 32.500 -0.271 0.000 0.714 229 K HN 0.282 nan 8.250 nan 0.000 0.440 230 A N 1.393 124.124 122.820 -0.149 0.000 2.067 230 A HA -0.045 4.302 4.320 0.046 0.000 0.219 230 A C 2.040 179.540 177.584 -0.139 0.000 1.158 230 A CA 0.898 52.867 52.037 -0.114 0.000 0.661 230 A CB -0.447 18.509 19.000 -0.073 0.000 0.801 230 A HN 0.158 nan 8.150 nan 0.000 0.452 231 L N -1.025 120.086 121.223 -0.186 0.000 2.395 231 L HA -0.080 4.288 4.340 0.046 0.000 0.218 231 L C 2.909 179.595 176.870 -0.307 0.000 1.130 231 L CA 0.512 55.192 54.840 -0.267 0.000 0.826 231 L CB -0.372 41.487 42.059 -0.333 0.000 0.941 231 L HN 0.445 nan 8.230 nan 0.000 0.451 232 A N 0.479 123.138 122.820 -0.268 0.000 1.908 232 A HA -0.251 4.096 4.320 0.046 0.000 0.218 232 A C 2.101 179.538 177.584 -0.246 0.000 1.181 232 A CA 1.921 53.779 52.037 -0.298 0.000 0.627 232 A CB -0.325 18.511 19.000 -0.274 0.000 0.818 232 A HN 0.366 nan 8.150 nan 0.000 0.445 233 E N -0.562 119.532 120.200 -0.177 0.000 2.150 233 E HA -0.109 4.269 4.350 0.046 0.000 0.193 233 E C 2.218 178.759 176.600 -0.098 0.000 0.985 233 E CA 0.876 57.204 56.400 -0.120 0.000 0.814 233 E CB -0.116 29.535 29.700 -0.083 0.000 0.752 233 E HN 0.330 nan 8.360 nan 0.000 0.466 234 R N -0.060 120.364 120.500 -0.127 0.000 2.115 234 R HA -0.019 4.348 4.340 0.046 0.000 0.226 234 R C 2.082 178.342 176.300 -0.068 0.000 1.100 234 R CA 0.662 56.723 56.100 -0.065 0.000 0.980 234 R CB -0.642 29.618 30.300 -0.066 0.000 0.875 234 R HN 0.203 nan 8.270 nan 0.000 0.445 235 L N 0.265 121.346 121.223 -0.237 0.000 2.044 235 L HA -0.045 4.323 4.340 0.046 0.000 0.205 235 L C 2.359 179.240 176.870 0.019 0.000 1.075 235 L CA 1.363 56.135 54.840 -0.114 0.000 0.747 235 L CB -0.676 41.282 42.059 -0.169 0.000 0.903 235 L HN 0.044 nan 8.230 nan 0.000 0.435 236 L N -0.451 120.742 121.223 -0.050 0.000 2.093 236 L HA -0.180 4.188 4.340 0.046 0.000 0.208 236 L C 2.551 179.430 176.870 0.016 0.000 1.085 236 L CA 1.331 56.162 54.840 -0.015 0.000 0.755 236 L CB -0.683 41.330 42.059 -0.076 0.000 0.904 236 L HN 0.459 nan 8.230 nan 0.000 0.435 237 E N 0.162 120.368 120.200 0.010 0.000 2.265 237 E HA -0.204 4.174 4.350 0.046 0.000 0.196 237 E C 1.765 178.393 176.600 0.045 0.000 0.996 237 E CA 0.723 57.136 56.400 0.023 0.000 0.832 237 E CB -0.080 29.632 29.700 0.019 0.000 0.756 237 E HN 0.400 nan 8.360 nan 0.000 0.491 238 R N 0.043 120.588 120.500 0.075 0.000 2.317 238 R HA 0.096 4.463 4.340 0.046 0.000 0.208 238 R C 1.143 177.489 176.300 0.077 0.000 0.914 238 R CA 0.701 56.853 56.100 0.086 0.000 1.060 238 R CB 0.588 30.975 30.300 0.146 0.000 1.015 238 R HN 0.446 nan 8.270 nan 0.000 0.498 239 G N 0.986 109.832 108.800 0.076 0.000 2.143 239 G HA2 -0.316 3.671 3.960 0.046 0.000 0.248 239 G HA3 -0.316 3.671 3.960 0.046 0.000 0.248 239 G C 0.292 175.251 174.900 0.098 0.000 0.991 239 G CA 0.235 45.379 45.100 0.073 0.000 0.689 239 G HN 0.538 nan 8.290 nan 0.000 0.522 240 A N 0.242 123.148 122.820 0.143 0.000 2.477 240 A HA 0.637 4.984 4.320 0.046 0.000 0.246 240 A C 1.494 179.195 177.584 0.195 0.000 1.078 240 A CA 1.467 53.601 52.037 0.162 0.000 0.770 240 A CB 0.289 19.424 19.000 0.224 0.000 1.011 240 A HN 1.546 nan 8.150 nan 0.000 0.494 241 T N -1.224 113.321 114.554 -0.015 0.000 3.054 241 T HA 0.423 4.800 4.350 0.046 0.000 0.255 241 T C 0.409 174.620 174.700 -0.814 0.000 1.035 241 T CA 0.502 62.502 62.100 -0.167 0.000 0.941 241 T CB -0.650 68.165 68.868 -0.089 0.000 1.026 241 T HN 1.547 nan 8.240 nan 0.000 0.533 242 S N -0.352 114.803 115.700 -0.909 0.000 2.636 242 S HA 0.808 5.306 4.470 0.046 0.000 0.268 242 S C -1.697 172.595 174.600 -0.513 0.000 1.159 242 S CA -0.667 56.898 58.200 -1.058 0.000 0.815 242 S CB 1.363 64.263 63.200 -0.499 0.000 1.130 242 S HN 1.081 nan 8.310 nan 0.000 0.471 243 A N 0.583 123.212 122.820 -0.317 0.000 2.540 243 A HA 0.705 5.053 4.320 0.046 0.000 0.297 243 A C -1.167 176.297 177.584 -0.200 0.000 1.056 243 A CA -0.689 51.272 52.037 -0.127 0.000 0.700 243 A CB 1.413 20.441 19.000 0.046 0.000 1.280 243 A HN 1.300 nan 8.150 nan 0.000 0.398 244 V N 1.758 121.462 119.914 -0.350 0.000 2.509 244 V HA 0.562 4.710 4.120 0.046 0.000 0.284 244 V C -0.181 175.527 176.094 -0.644 0.000 1.047 244 V CA -0.396 61.564 62.300 -0.566 0.000 0.952 244 V CB 1.352 32.614 31.823 -0.934 0.000 0.988 244 V HN 0.684 nan 8.190 nan 0.000 0.469 245 V N 3.616 123.295 119.914 -0.392 0.000 2.483 245 V HA 0.261 4.409 4.120 0.046 0.000 0.297 245 V C 0.935 176.954 176.094 -0.125 0.000 1.027 245 V CA 0.136 62.309 62.300 -0.211 0.000 0.855 245 V CB 1.675 33.429 31.823 -0.115 0.000 0.995 245 V HN 1.001 nan 8.190 nan 0.000 0.424 246 S N 2.532 118.224 115.700 -0.012 0.000 2.402 246 S HA -0.016 4.481 4.470 0.046 0.000 0.229 246 S C 0.648 175.127 174.600 -0.202 0.000 1.021 246 S CA 0.768 58.951 58.200 -0.028 0.000 0.974 246 S CB -0.232 62.993 63.200 0.042 0.000 0.800 246 S HN 0.779 nan 8.310 nan 0.000 0.484 247 H N 1.092 120.087 119.070 -0.124 0.000 2.466 247 H HA 0.312 4.889 4.556 0.034 0.000 0.338 247 H C -0.133 175.137 175.328 -0.098 0.000 1.091 247 H CA -0.634 55.329 56.048 -0.142 0.000 1.207 247 H CB 1.597 31.275 29.762 -0.140 0.000 1.466 247 H HN 0.179 nan 8.280 nan 0.000 0.493 248 D N 1.497 121.892 120.400 -0.009 0.000 2.144 248 D HA -0.145 4.522 4.640 0.046 0.000 0.199 248 D C 2.050 178.376 176.300 0.044 0.000 0.984 248 D CA 1.801 55.800 54.000 -0.000 0.000 0.834 248 D CB -0.154 40.637 40.800 -0.015 0.000 0.955 248 D HN 0.672 nan 8.370 nan 0.000 0.465 249 T N -0.823 113.780 114.554 0.080 0.000 2.720 249 T HA -0.139 4.238 4.350 0.046 0.000 0.268 249 T C 2.231 176.994 174.700 0.105 0.000 1.037 249 T CA 1.301 63.477 62.100 0.126 0.000 1.144 249 T CB -0.823 68.130 68.868 0.141 0.000 0.864 249 T HN 0.007 nan 8.240 nan 0.000 0.444 250 V N 2.256 122.199 119.914 0.049 0.000 2.358 250 V HA -0.006 4.141 4.120 0.046 0.000 0.246 250 V C 3.272 179.333 176.094 -0.056 0.000 1.047 250 V CA 1.404 63.690 62.300 -0.024 0.000 1.035 250 V CB -1.484 30.311 31.823 -0.046 0.000 0.658 250 V HN 0.687 nan 8.190 nan 0.000 0.452 251 A N 0.017 122.821 122.820 -0.027 0.000 1.908 251 A HA -0.168 4.179 4.320 0.046 0.000 0.218 251 A C 2.408 179.971 177.584 -0.035 0.000 1.181 251 A CA 2.159 54.173 52.037 -0.038 0.000 0.627 251 A CB -0.725 18.258 19.000 -0.029 0.000 0.818 251 A HN 0.331 nan 8.150 nan 0.000 0.445 252 V N -0.084 119.834 119.914 0.006 0.000 2.295 252 V HA -0.193 3.954 4.120 0.046 0.000 0.246 252 V C 2.830 178.889 176.094 -0.058 0.000 1.049 252 V CA 2.020 64.348 62.300 0.046 0.000 1.024 252 V CB -1.490 30.433 31.823 0.167 0.000 0.648 252 V HN 0.620 nan 8.190 nan 0.000 0.447 253 G N -0.315 108.340 108.800 -0.242 0.000 2.418 253 G HA2 -0.261 3.726 3.960 0.046 0.000 0.217 253 G HA3 -0.261 3.726 3.960 0.046 0.000 0.217 253 G C 1.585 176.256 174.900 -0.382 0.000 1.158 253 G CA 1.181 45.875 45.100 -0.675 0.000 0.771 253 G HN 0.426 nan 8.290 nan 0.000 0.545 254 L N 0.305 121.379 121.223 -0.248 0.000 1.994 254 L HA 0.062 4.429 4.340 0.046 0.000 0.208 254 L C 2.663 179.421 176.870 -0.187 0.000 1.071 254 L CA 1.766 56.478 54.840 -0.214 0.000 0.745 254 L CB -0.592 41.368 42.059 -0.165 0.000 0.892 254 L HN 0.249 nan 8.230 nan 0.000 0.431 255 L N -1.311 119.841 121.223 -0.120 0.000 2.012 255 L HA -0.251 4.117 4.340 0.046 0.000 0.210 255 L C 2.453 179.276 176.870 -0.078 0.000 1.073 255 L CA 2.003 56.797 54.840 -0.076 0.000 0.748 255 L CB -0.383 41.659 42.059 -0.028 0.000 0.891 255 L HN 0.320 nan 8.230 nan 0.000 0.431 256 S N -0.106 115.549 115.700 -0.075 0.000 2.368 256 S HA -0.176 4.321 4.470 0.046 0.000 0.225 256 S C 2.053 176.607 174.600 -0.076 0.000 1.030 256 S CA 1.150 59.325 58.200 -0.041 0.000 0.999 256 S CB -0.532 62.667 63.200 -0.001 0.000 0.844 256 S HN 0.680 nan 8.310 nan 0.000 0.459 257 A N 1.812 124.547 122.820 -0.141 0.000 1.898 257 A HA -0.036 4.312 4.320 0.046 0.000 0.216 257 A C 2.130 179.625 177.584 -0.148 0.000 1.181 257 A CA 1.300 53.248 52.037 -0.147 0.000 0.620 257 A CB -0.516 18.369 19.000 -0.193 0.000 0.819 257 A HN 0.331 nan 8.150 nan 0.000 0.442 258 M N -0.897 118.591 119.600 -0.186 0.000 2.080 258 M HA -0.129 4.379 4.480 0.046 0.000 0.260 258 M C 2.229 178.462 176.300 -0.111 0.000 1.068 258 M CA 1.449 56.628 55.300 -0.201 0.000 1.109 258 M CB -1.198 31.244 32.600 -0.263 0.000 1.342 258 M HN 0.334 nan 8.290 nan 0.000 0.405 259 M N 0.008 119.566 119.600 -0.070 0.000 2.086 259 M HA -0.181 4.326 4.480 0.046 0.000 0.261 259 M C 1.605 177.891 176.300 -0.022 0.000 1.067 259 M CA 1.534 56.818 55.300 -0.026 0.000 1.116 259 M CB -1.570 31.031 32.600 0.001 0.000 1.348 259 M HN 0.178 nan 8.290 nan 0.000 0.407 260 D N 0.527 120.909 120.400 -0.030 0.000 2.178 260 D HA -0.117 4.550 4.640 0.046 0.000 0.201 260 D C 1.716 177.996 176.300 -0.033 0.000 0.980 260 D CA 1.079 55.065 54.000 -0.024 0.000 0.842 260 D CB -0.138 40.647 40.800 -0.025 0.000 0.948 260 D HN 0.387 nan 8.370 nan 0.000 0.472 261 K N -0.685 119.683 120.400 -0.053 0.000 2.487 261 K HA 0.176 4.524 4.320 0.046 0.000 0.192 261 K C 1.169 177.746 176.600 -0.040 0.000 1.027 261 K CA 0.510 56.765 56.287 -0.054 0.000 1.054 261 K CB 0.543 32.993 32.500 -0.083 0.000 0.824 261 K HN 0.119 nan 8.250 nan 0.000 0.510 262 G N 1.126 109.908 108.800 -0.029 0.000 2.143 262 G HA2 -0.230 3.757 3.960 0.046 0.000 0.249 262 G HA3 -0.230 3.757 3.960 0.046 0.000 0.249 262 G C 0.118 175.010 174.900 -0.014 0.000 0.981 262 G CA -0.075 45.017 45.100 -0.015 0.000 0.665 262 G HN 0.110 nan 8.290 nan 0.000 0.528 263 V N 1.498 121.394 119.914 -0.031 0.000 2.572 263 V HA 0.327 4.474 4.120 0.046 0.000 0.291 263 V C 0.640 176.739 176.094 0.008 0.000 1.039 263 V CA -0.342 61.945 62.300 -0.021 0.000 1.055 263 V CB 1.393 33.172 31.823 -0.073 0.000 0.969 263 V HN 0.202 nan 8.190 nan 0.000 0.482 264 K N 4.180 124.600 120.400 0.033 0.000 2.285 264 K HA 0.422 4.769 4.320 0.046 0.000 0.286 264 K C -0.698 175.938 176.600 0.060 0.000 1.072 264 K CA -0.198 56.113 56.287 0.040 0.000 0.913 264 K CB 1.363 33.884 32.500 0.036 0.000 1.067 264 K HN 0.439 nan 8.250 nan 0.000 0.479 265 V N 6.215 126.157 119.914 0.046 0.000 2.409 265 V HA 0.243 4.390 4.120 0.046 0.000 0.291 265 V C -1.467 174.629 176.094 0.002 0.000 1.020 265 V CA -1.249 61.079 62.300 0.047 0.000 0.848 265 V CB 1.791 33.638 31.823 0.040 0.000 0.990 265 V HN 0.600 nan 8.190 nan 0.000 0.430 266 P HA 0.172 nan 4.420 nan 0.000 0.267 266 P C 0.688 177.991 177.300 0.006 0.000 1.289 266 P CA 0.057 63.157 63.100 0.000 0.000 0.866 266 P CB 0.833 32.518 31.700 -0.025 0.000 1.309 267 E N 0.795 121.005 120.200 0.017 0.000 2.058 267 E HA -0.157 4.220 4.350 0.046 0.000 0.194 267 E C 1.254 177.866 176.600 0.020 0.000 0.997 267 E CA 1.587 57.996 56.400 0.015 0.000 0.801 267 E CB -0.329 29.383 29.700 0.020 0.000 0.746 267 E HN 0.262 nan 8.360 nan 0.000 0.450 268 D N -1.990 118.439 120.400 0.048 0.000 2.454 268 D HA 0.140 4.808 4.640 0.046 0.000 0.214 268 D C -0.636 175.742 176.300 0.129 0.000 1.088 268 D CA 0.127 54.168 54.000 0.069 0.000 0.855 268 D CB 0.675 41.521 40.800 0.076 0.000 1.025 268 D HN 0.013 nan 8.370 nan 0.000 0.502 269 F N 1.395 121.328 119.950 -0.028 0.000 2.588 269 F HA 0.254 4.807 4.527 0.044 0.000 0.318 269 F C -1.010 174.765 175.800 -0.043 0.000 1.155 269 F CA -0.675 57.303 58.000 -0.036 0.000 0.967 269 F CB 1.756 40.730 39.000 -0.044 0.000 1.236 269 F HN -0.383 nan 8.300 nan 0.000 0.455 270 E N 6.053 126.017 120.200 -0.394 0.000 2.221 270 E HA 0.693 5.071 4.350 0.046 0.000 0.268 270 E C -1.191 175.285 176.600 -0.208 0.000 0.933 270 E CA -0.944 55.331 56.400 -0.208 0.000 0.809 270 E CB 3.035 32.619 29.700 -0.193 0.000 1.190 270 E HN 0.470 nan 8.360 nan 0.000 0.406 271 I N 2.506 123.043 120.570 -0.056 0.000 2.569 271 I HA 0.391 4.588 4.170 0.046 0.000 0.290 271 I C -0.806 175.276 176.117 -0.057 0.000 1.088 271 I CA -0.598 60.685 61.300 -0.028 0.000 1.047 271 I CB 1.714 39.747 38.000 0.055 0.000 1.237 271 I HN 0.321 nan 8.210 nan 0.000 0.421 272 I N 4.126 124.644 120.570 -0.087 0.000 2.406 272 I HA 0.343 4.540 4.170 0.046 0.000 0.290 272 I C 0.156 176.214 176.117 -0.100 0.000 0.999 272 I CA -0.268 60.983 61.300 -0.082 0.000 1.124 272 I CB 2.021 39.968 38.000 -0.089 0.000 1.289 272 I HN 0.524 nan 8.210 nan 0.000 0.441 273 S N 3.180 118.838 115.700 -0.070 0.000 2.707 273 S HA 0.540 5.037 4.470 0.046 0.000 0.276 273 S C 1.040 175.595 174.600 -0.075 0.000 1.179 273 S CA -0.002 58.154 58.200 -0.072 0.000 0.992 273 S CB 1.493 64.664 63.200 -0.048 0.000 1.030 273 S HN 0.805 nan 8.310 nan 0.000 0.554 274 G N -0.464 108.288 108.800 -0.080 0.000 2.833 274 G HA2 0.452 4.439 3.960 0.046 0.000 0.210 274 G HA3 0.452 4.439 3.960 0.046 0.000 0.210 274 G C 0.654 175.516 174.900 -0.063 0.000 1.139 274 G CA 0.568 45.621 45.100 -0.078 0.000 0.771 274 G HN 0.855 nan 8.290 nan 0.000 0.535 275 A N -0.261 122.527 122.820 -0.053 0.000 2.150 275 A HA 0.378 4.725 4.320 0.046 0.000 0.191 275 A C 0.962 178.519 177.584 -0.045 0.000 1.591 275 A CA 0.901 52.939 52.037 0.002 0.000 1.142 275 A CB 0.015 19.088 19.000 0.123 0.000 1.326 275 A HN 0.395 nan 8.150 nan 0.000 0.470 276 N N 0.462 119.121 118.700 -0.069 0.000 2.758 276 N HA -0.154 4.613 4.740 0.046 0.000 0.248 276 N C 0.114 175.583 175.510 -0.069 0.000 1.076 276 N CA 0.904 53.897 53.050 -0.095 0.000 0.696 276 N CB -1.838 36.522 38.487 -0.213 0.000 0.979 276 N HN 0.845 nan 8.380 nan 0.000 0.550 277 S N -1.393 114.286 115.700 -0.034 0.000 2.600 277 S HA 0.410 4.907 4.470 0.046 0.000 0.265 277 S C -1.072 173.457 174.600 -0.118 0.000 1.325 277 S CA -0.523 57.654 58.200 -0.039 0.000 1.002 277 S CB 1.173 64.390 63.200 0.029 0.000 0.921 277 S HN 0.046 nan 8.310 nan 0.000 0.554 278 P HA -0.140 nan 4.420 nan 0.000 0.217 278 P C 1.571 178.401 177.300 -0.783 0.000 1.148 278 P CA 1.281 64.192 63.100 -0.315 0.000 0.828 278 P CB -0.444 31.145 31.700 -0.184 0.000 0.783 279 I N -2.502 117.688 120.570 -0.633 0.000 2.567 279 I HA -0.178 4.019 4.170 0.046 0.000 0.257 279 I C 1.739 177.648 176.117 -0.347 0.000 1.184 279 I CA 1.984 62.893 61.300 -0.652 0.000 1.451 279 I CB -1.721 36.186 38.000 -0.156 0.000 1.089 279 I HN -0.045 nan 8.210 nan 0.000 0.441 280 T N -1.586 112.834 114.554 -0.223 0.000 2.977 280 T HA -0.142 4.235 4.350 0.046 0.000 0.271 280 T C 1.678 176.348 174.700 -0.049 0.000 1.105 280 T CA 1.260 63.304 62.100 -0.092 0.000 1.116 280 T CB -0.439 68.397 68.868 -0.053 0.000 0.878 280 T HN 0.608 nan 8.240 nan 0.000 0.509 281 Q N -0.903 118.837 119.800 -0.100 0.000 2.392 281 Q HA 0.158 4.525 4.340 0.046 0.000 0.203 281 Q C 0.813 176.972 176.000 0.266 0.000 0.917 281 Q CA 0.164 56.009 55.803 0.070 0.000 0.939 281 Q CB 0.187 28.983 28.738 0.096 0.000 1.063 281 Q HN 0.582 nan 8.270 nan 0.000 0.516 282 Y N 0.186 120.529 120.300 0.071 0.000 2.482 282 Y HA 0.069 4.647 4.550 0.047 0.000 0.270 282 Y C 1.268 177.220 175.900 0.085 0.000 1.152 282 Y CA 0.024 58.168 58.100 0.073 0.000 1.292 282 Y CB -0.276 38.220 38.460 0.061 0.000 1.070 282 Y HN -0.050 nan 8.280 nan 0.000 0.528 283 T N -2.574 112.114 114.554 0.223 0.000 2.928 283 T HA 0.454 4.831 4.350 0.046 0.000 0.284 283 T C -1.219 173.586 174.700 0.174 0.000 1.008 283 T CA -0.592 61.608 62.100 0.167 0.000 1.057 283 T CB 2.027 70.956 68.868 0.102 0.000 1.018 283 T HN 0.090 nan 8.240 nan 0.000 0.493 284 Y N 2.867 123.208 120.300 0.069 0.000 2.338 284 Y HA 0.466 5.043 4.550 0.046 0.000 0.333 284 Y C -2.345 173.581 175.900 0.043 0.000 0.968 284 Y CA -2.292 55.840 58.100 0.053 0.000 1.123 284 Y CB 1.665 40.151 38.460 0.044 0.000 1.165 284 Y HN 0.618 nan 8.280 nan 0.000 0.452 285 P HA 0.096 nan 4.420 nan 0.000 0.271 285 P C -0.514 176.581 177.300 -0.341 0.000 1.218 285 P CA -0.194 62.423 63.100 -0.804 0.000 0.780 285 P CB 0.804 32.199 31.700 -0.509 0.000 0.901 286 T N -0.006 114.371 114.554 -0.295 0.000 2.918 286 T HA 0.291 4.668 4.350 0.046 0.000 0.302 286 T C 0.494 175.158 174.700 -0.061 0.000 1.045 286 T CA -0.680 61.378 62.100 -0.070 0.000 1.114 286 T CB 0.154 69.026 68.868 0.007 0.000 0.965 286 T HN 0.221 nan 8.240 nan 0.000 0.540 287 L N 3.033 124.246 121.223 -0.017 0.000 2.278 287 L HA 0.242 4.609 4.340 0.046 0.000 0.287 287 L C 0.962 177.835 176.870 0.005 0.000 1.072 287 L CA -0.652 54.179 54.840 -0.015 0.000 0.819 287 L CB 0.671 42.722 42.059 -0.012 0.000 1.176 287 L HN 0.822 nan 8.230 nan 0.000 0.435 288 T N 2.103 116.658 114.554 0.001 0.000 2.934 288 T HA 0.105 4.482 4.350 0.046 0.000 0.306 288 T C 0.162 174.869 174.700 0.012 0.000 1.042 288 T CA 0.367 62.481 62.100 0.022 0.000 1.145 288 T CB 0.556 69.427 68.868 0.004 0.000 0.982 288 T HN 0.577 nan 8.240 nan 0.000 0.544 289 S N 1.871 117.590 115.700 0.032 0.000 2.533 289 S HA 0.428 4.925 4.470 0.046 0.000 0.271 289 S C -0.457 174.124 174.600 -0.032 0.000 1.143 289 S CA -0.810 57.381 58.200 -0.015 0.000 0.891 289 S CB 1.119 64.297 63.200 -0.037 0.000 1.105 289 S HN 0.479 nan 8.310 nan 0.000 0.468 290 V N 4.333 124.221 119.914 -0.044 0.000 2.617 290 V HA 0.097 4.244 4.120 0.046 0.000 0.304 290 V C 0.547 176.557 176.094 -0.141 0.000 1.040 290 V CA 0.071 62.340 62.300 -0.050 0.000 1.149 290 V CB 0.237 32.023 31.823 -0.061 0.000 0.914 290 V HN 0.800 nan 8.190 nan 0.000 0.487 291 N N 4.884 123.448 118.700 -0.226 0.000 2.500 291 N HA 0.180 4.947 4.740 0.046 0.000 0.236 291 N C -0.255 175.163 175.510 -0.154 0.000 1.022 291 N CA -0.154 52.678 53.050 -0.364 0.000 0.935 291 N CB 0.572 38.550 38.487 -0.850 0.000 1.147 291 N HN 0.712 nan 8.380 nan 0.000 0.512 292 Q N 3.315 123.054 119.800 -0.102 0.000 2.286 292 Q HA 0.237 4.604 4.340 0.046 0.000 0.257 292 Q C -1.988 173.971 176.000 -0.067 0.000 0.941 292 Q CA -1.686 54.087 55.803 -0.050 0.000 0.912 292 Q CB 1.095 29.833 28.738 -0.000 0.000 1.192 292 Q HN 0.532 nan 8.270 nan 0.000 0.410 293 P HA 0.038 nan 4.420 nan 0.000 0.238 293 P C 0.133 177.421 177.300 -0.021 0.000 1.794 293 P CA 0.172 63.261 63.100 -0.019 0.000 1.088 293 P CB 0.095 31.799 31.700 0.007 0.000 1.923 294 L N 1.423 122.614 121.223 -0.054 0.000 2.017 294 L HA -0.204 4.163 4.340 0.046 0.000 0.208 294 L C 2.455 179.295 176.870 -0.050 0.000 1.073 294 L CA 1.660 56.425 54.840 -0.124 0.000 0.745 294 L CB -1.075 40.863 42.059 -0.202 0.000 0.894 294 L HN 0.178 nan 8.230 nan 0.000 0.432 295 Y N 1.266 121.512 120.300 -0.090 0.000 2.128 295 Y HA -0.327 4.251 4.550 0.047 0.000 0.284 295 Y C 2.334 178.205 175.900 -0.048 0.000 1.154 295 Y CA 1.980 60.043 58.100 -0.061 0.000 1.149 295 Y CB -0.143 38.291 38.460 -0.043 0.000 0.976 295 Y HN 0.231 nan 8.280 nan 0.000 0.505 296 D N 0.184 120.678 120.400 0.157 0.000 2.144 296 D HA -0.176 4.492 4.640 0.046 0.000 0.199 296 D C 2.296 178.584 176.300 -0.019 0.000 0.984 296 D CA 1.352 55.399 54.000 0.078 0.000 0.834 296 D CB -0.441 40.414 40.800 0.092 0.000 0.955 296 D HN 0.416 nan 8.370 nan 0.000 0.465 297 L N 0.530 121.733 121.223 -0.034 0.000 2.013 297 L HA -0.149 4.218 4.340 0.046 0.000 0.212 297 L C 2.544 179.379 176.870 -0.057 0.000 1.073 297 L CA 1.655 56.472 54.840 -0.038 0.000 0.753 297 L CB -0.698 41.333 42.059 -0.046 0.000 0.890 297 L HN 0.111 nan 8.230 nan 0.000 0.432 298 G N -0.976 107.751 108.800 -0.121 0.000 2.394 298 G HA2 -0.172 3.816 3.960 0.046 0.000 0.214 298 G HA3 -0.172 3.816 3.960 0.046 0.000 0.214 298 G C 1.762 176.563 174.900 -0.166 0.000 1.176 298 G CA 0.700 45.713 45.100 -0.145 0.000 0.786 298 G HN 0.460 nan 8.290 nan 0.000 0.533 299 A N 0.200 122.867 122.820 -0.254 0.000 1.877 299 A HA 0.048 4.396 4.320 0.046 0.000 0.216 299 A C 2.600 180.141 177.584 -0.072 0.000 1.186 299 A CA 1.893 53.810 52.037 -0.200 0.000 0.620 299 A CB -0.751 18.125 19.000 -0.206 0.000 0.822 299 A HN 0.254 nan 8.150 nan 0.000 0.443 300 V N -0.169 119.722 119.914 -0.038 0.000 2.343 300 V HA -0.245 3.903 4.120 0.046 0.000 0.247 300 V C 3.051 179.157 176.094 0.020 0.000 1.051 300 V CA 1.908 64.211 62.300 0.005 0.000 1.036 300 V CB -1.171 30.660 31.823 0.013 0.000 0.654 300 V HN 0.629 nan 8.190 nan 0.000 0.451 301 A N -0.716 122.111 122.820 0.012 0.000 1.902 301 A HA -0.276 4.072 4.320 0.046 0.000 0.217 301 A C 2.147 179.761 177.584 0.050 0.000 1.181 301 A CA 2.423 54.481 52.037 0.035 0.000 0.623 301 A CB -0.531 18.491 19.000 0.035 0.000 0.818 301 A HN 0.459 nan 8.150 nan 0.000 0.443 302 M N -0.245 119.377 119.600 0.036 0.000 2.175 302 M HA -0.041 4.467 4.480 0.046 0.000 0.264 302 M C 2.039 178.428 176.300 0.148 0.000 1.063 302 M CA 1.411 56.759 55.300 0.081 0.000 1.119 302 M CB -0.490 32.130 32.600 0.034 0.000 1.377 302 M HN 0.382 nan 8.290 nan 0.000 0.415 303 R N -0.724 119.848 120.500 0.120 0.000 2.081 303 R HA -0.149 4.218 4.340 0.046 0.000 0.235 303 R C 2.102 178.481 176.300 0.132 0.000 1.131 303 R CA 1.583 57.788 56.100 0.175 0.000 0.960 303 R CB -0.917 29.457 30.300 0.123 0.000 0.856 303 R HN 0.351 nan 8.270 nan 0.000 0.436 304 L N 0.949 122.227 121.223 0.091 0.000 2.027 304 L HA -0.130 4.237 4.340 0.046 0.000 0.206 304 L C 2.070 178.984 176.870 0.073 0.000 1.074 304 L CA 1.454 56.336 54.840 0.071 0.000 0.745 304 L CB -0.563 41.531 42.059 0.057 0.000 0.898 304 L HN 0.092 nan 8.230 nan 0.000 0.433 305 L N -0.810 120.464 121.223 0.085 0.000 2.083 305 L HA -0.184 4.183 4.340 0.046 0.000 0.209 305 L C 2.324 179.242 176.870 0.080 0.000 1.083 305 L CA 2.374 57.260 54.840 0.077 0.000 0.752 305 L CB -1.106 41.002 42.059 0.082 0.000 0.899 305 L HN 0.352 nan 8.230 nan 0.000 0.433 306 T N -0.417 114.219 114.554 0.137 0.000 2.720 306 T HA -0.221 4.156 4.350 0.046 0.000 0.268 306 T C 1.879 176.604 174.700 0.042 0.000 1.037 306 T CA 1.811 63.991 62.100 0.134 0.000 1.144 306 T CB -0.161 68.823 68.868 0.193 0.000 0.864 306 T HN 0.372 nan 8.240 nan 0.000 0.444 307 K N 0.707 121.132 120.400 0.042 0.000 2.032 307 K HA -0.004 4.343 4.320 0.046 0.000 0.209 307 K C 2.296 178.903 176.600 0.010 0.000 1.048 307 K CA 1.085 57.383 56.287 0.018 0.000 0.927 307 K CB -0.434 32.082 32.500 0.027 0.000 0.712 307 K HN 0.304 nan 8.250 nan 0.000 0.441 308 L N 0.507 121.740 121.223 0.018 0.000 2.012 308 L HA -0.206 4.161 4.340 0.046 0.000 0.210 308 L C 2.587 179.453 176.870 -0.007 0.000 1.073 308 L CA 1.360 56.205 54.840 0.009 0.000 0.748 308 L CB -0.456 41.613 42.059 0.017 0.000 0.891 308 L HN 0.256 nan 8.230 nan 0.000 0.431 309 M N -0.642 118.948 119.600 -0.017 0.000 2.229 309 M HA -0.170 4.338 4.480 0.046 0.000 0.264 309 M C 2.000 178.270 176.300 -0.049 0.000 1.063 309 M CA 1.531 56.802 55.300 -0.048 0.000 1.114 309 M CB -0.203 32.341 32.600 -0.092 0.000 1.387 309 M HN 0.249 nan 8.290 nan 0.000 0.420 310 L N -0.036 121.166 121.223 -0.036 0.000 2.599 310 L HA 0.002 4.370 4.340 0.046 0.000 0.230 310 L C 0.393 177.249 176.870 -0.023 0.000 1.141 310 L CA 0.182 55.002 54.840 -0.033 0.000 0.877 310 L CB -0.350 41.690 42.059 -0.032 0.000 1.009 310 L HN 0.299 nan 8.230 nan 0.000 0.447 311 K N 0.595 120.984 120.400 -0.018 0.000 3.071 311 K HA -0.191 4.156 4.320 0.046 0.000 0.265 311 K C -0.204 176.392 176.600 -0.008 0.000 1.060 311 K CA 0.519 56.799 56.287 -0.012 0.000 0.767 311 K CB -1.459 31.033 32.500 -0.013 0.000 1.241 311 K HN 0.445 nan 8.250 nan 0.000 0.486 312 E N 1.081 121.277 120.200 -0.006 0.000 2.313 312 E HA 0.092 4.469 4.350 0.046 0.000 0.272 312 E C -0.309 176.292 176.600 0.002 0.000 1.038 312 E CA -0.792 55.607 56.400 -0.002 0.000 0.863 312 E CB 0.712 30.410 29.700 -0.002 0.000 1.060 312 E HN 0.043 nan 8.360 nan 0.000 0.402 313 D N 1.372 121.773 120.400 0.003 0.000 2.425 313 D HA 0.099 4.766 4.640 0.046 0.000 0.247 313 D C -0.815 175.490 176.300 0.009 0.000 1.147 313 D CA 0.096 54.099 54.000 0.005 0.000 0.879 313 D CB 0.938 41.741 40.800 0.004 0.000 1.179 313 D HN -0.036 nan 8.370 nan 0.000 0.456 314 V N 4.046 123.966 119.914 0.011 0.000 2.376 314 V HA 0.041 4.188 4.120 0.046 0.000 0.287 314 V C 1.339 177.441 176.094 0.013 0.000 1.015 314 V CA -0.664 61.645 62.300 0.014 0.000 0.834 314 V CB 1.505 33.339 31.823 0.018 0.000 1.001 314 V HN 0.511 nan 8.190 nan 0.000 0.428 315 E N 4.343 124.551 120.200 0.012 0.000 2.012 315 E HA -0.220 4.158 4.350 0.046 0.000 0.197 315 E C 0.840 177.447 176.600 0.013 0.000 1.007 315 E CA 1.219 57.626 56.400 0.011 0.000 0.816 315 E CB 0.115 29.821 29.700 0.010 0.000 0.762 315 E HN 0.622 nan 8.360 nan 0.000 0.451 316 Q N 1.591 121.400 119.800 0.015 0.000 2.341 316 Q HA 0.226 4.593 4.340 0.046 0.000 0.268 316 Q C -0.483 175.530 176.000 0.022 0.000 1.013 316 Q CA -0.217 55.596 55.803 0.017 0.000 0.798 316 Q CB 1.217 29.964 28.738 0.015 0.000 1.253 316 Q HN 0.246 nan 8.270 nan 0.000 0.457 317 N N 2.294 121.009 118.700 0.024 0.000 2.205 317 N HA 0.021 4.789 4.740 0.046 0.000 0.201 317 N C -0.660 174.871 175.510 0.036 0.000 1.128 317 N CA 0.084 53.152 53.050 0.030 0.000 0.867 317 N CB 0.611 39.115 38.487 0.028 0.000 0.996 317 N HN 0.398 nan 8.380 nan 0.000 0.503 318 Q N 1.358 121.178 119.800 0.034 0.000 2.509 318 Q HA 0.313 4.680 4.340 0.046 0.000 0.230 318 Q C -0.542 175.479 176.000 0.035 0.000 1.089 318 Q CA -0.067 55.760 55.803 0.040 0.000 0.901 318 Q CB 1.262 30.023 28.738 0.040 0.000 1.208 318 Q HN 0.371 nan 8.270 nan 0.000 0.529 319 L N 1.691 122.937 121.223 0.037 0.000 2.326 319 L HA 0.501 4.869 4.340 0.046 0.000 0.278 319 L C -0.051 176.832 176.870 0.021 0.000 1.092 319 L CA -0.873 53.984 54.840 0.028 0.000 0.810 319 L CB 1.203 43.281 42.059 0.030 0.000 1.153 319 L HN 0.116 nan 8.230 nan 0.000 0.439 320 V N 4.767 124.687 119.914 0.010 0.000 2.483 320 V HA 0.405 4.553 4.120 0.046 0.000 0.297 320 V C 0.026 176.119 176.094 -0.002 0.000 1.027 320 V CA -0.477 61.820 62.300 -0.005 0.000 0.855 320 V CB 1.875 33.693 31.823 -0.007 0.000 0.995 320 V HN 0.523 nan 8.190 nan 0.000 0.424 321 L N 3.165 124.384 121.223 -0.007 0.000 2.343 321 L HA 0.557 4.925 4.340 0.046 0.000 0.275 321 L C 0.014 176.895 176.870 0.017 0.000 1.056 321 L CA -0.797 54.045 54.840 0.004 0.000 0.804 321 L CB 1.382 43.443 42.059 0.003 0.000 1.203 321 L HN 0.536 nan 8.230 nan 0.000 0.440 322 D N 0.995 121.401 120.400 0.010 0.000 2.400 322 D HA 0.147 4.814 4.640 0.046 0.000 0.238 322 D C -0.090 176.223 176.300 0.022 0.000 1.157 322 D CA 0.347 54.341 54.000 -0.010 0.000 0.889 322 D CB 0.568 41.344 40.800 -0.041 0.000 1.199 322 D HN 0.472 nan 8.370 nan 0.000 0.436 323 H N -1.555 117.495 119.070 -0.032 0.000 2.855 323 H HA 0.670 5.255 4.556 0.048 0.000 0.363 323 H C -0.704 174.613 175.328 -0.017 0.000 1.185 323 H CA -0.785 55.235 56.048 -0.047 0.000 1.174 323 H CB 1.564 31.289 29.762 -0.061 0.000 1.857 323 H HN 0.339 nan 8.280 nan 0.000 0.565 324 E N 0.408 120.611 120.200 0.004 0.000 2.423 324 E HA 0.520 4.898 4.350 0.046 0.000 0.269 324 E C -0.652 176.019 176.600 0.119 0.000 0.948 324 E CA -0.992 55.430 56.400 0.037 0.000 0.802 324 E CB 2.788 32.568 29.700 0.134 0.000 1.339 324 E HN 0.399 nan 8.360 nan 0.000 0.445 325 I N 1.596 122.267 120.570 0.167 0.000 2.377 325 I HA 0.277 4.474 4.170 0.046 0.000 0.293 325 I C -0.949 175.378 176.117 0.350 0.000 0.987 325 I CA -0.709 60.692 61.300 0.168 0.000 1.185 325 I CB 0.669 38.746 38.000 0.129 0.000 1.341 325 I HN 0.258 nan 8.210 nan 0.000 0.455 326 F N 3.883 123.848 119.950 0.025 0.000 2.391 326 F HA 0.291 4.848 4.527 0.049 0.000 0.359 326 F C 0.670 176.471 175.800 0.002 0.000 1.122 326 F CA -0.985 57.022 58.000 0.011 0.000 1.120 326 F CB 1.146 40.151 39.000 0.009 0.000 1.142 326 F HN 0.292 nan 8.300 nan 0.000 0.483 327 S N 5.528 121.315 115.700 0.145 0.000 2.499 327 S HA 0.593 5.090 4.470 0.046 0.000 0.275 327 S C 0.513 175.138 174.600 0.042 0.000 1.257 327 S CA -0.556 57.684 58.200 0.067 0.000 1.050 327 S CB 1.041 64.260 63.200 0.032 0.000 0.937 327 S HN 0.555 nan 8.310 nan 0.000 0.490 328 R N 1.381 121.900 120.500 0.031 0.000 3.315 328 R HA 0.486 4.854 4.340 0.046 0.000 0.239 328 R C 0.649 176.934 176.300 -0.024 0.000 1.532 328 R CA -1.046 55.060 56.100 0.010 0.000 1.033 328 R CB 0.193 30.507 30.300 0.024 0.000 1.586 328 R HN 0.281 nan 8.270 nan 0.000 0.512 329 R N 0.813 121.273 120.500 -0.067 0.000 2.276 329 R HA -0.001 4.366 4.340 0.046 0.000 0.203 329 R C 1.667 177.899 176.300 -0.113 0.000 1.017 329 R CA 1.097 57.126 56.100 -0.118 0.000 1.010 329 R CB -0.277 29.858 30.300 -0.275 0.000 0.900 329 R HN 0.611 nan 8.270 nan 0.000 0.469 330 S N -0.464 115.184 115.700 -0.087 0.000 2.593 330 S HA 0.003 4.500 4.470 0.046 0.000 0.217 330 S C 0.793 175.366 174.600 -0.045 0.000 0.966 330 S CA -0.131 58.032 58.200 -0.062 0.000 0.914 330 S CB -0.124 63.049 63.200 -0.045 0.000 0.776 330 S HN 0.252 nan 8.310 nan 0.000 0.523 331 T N -1.024 113.504 114.554 -0.043 0.000 2.924 331 T HA 0.582 4.960 4.350 0.046 0.000 0.291 331 T C -0.538 174.141 174.700 -0.035 0.000 1.045 331 T CA -1.062 61.012 62.100 -0.044 0.000 1.015 331 T CB 1.742 70.587 68.868 -0.039 0.000 1.103 331 T HN 0.097 nan 8.240 nan 0.000 0.496 332 K N 0.000 120.379 120.400 -0.035 0.000 2.780 332 K HA 0.000 4.347 4.320 0.046 0.000 0.191 332 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 332 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543