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 3mwg_1_B DATA FIRST_RESID 54 DATA SEQUENCE KRVVTLYQGA TDVAVSLGVK PVGAVESWTQ KPKFEYIKND LKDTKIVGQE DATA SEQUENCE PAPNLEEISK LKPDLIVASK VRNEKVYDQL SKIAPTVSTD TVFKFKDTTK DATA SEQUENCE LXGKALGKEK EAEDLLKKYD DKVAAFQKDA KAKYKDAWPL KASVVNFRAD DATA SEQUENCE HTRIYAGGYA GEILNDLGFK RNKDLQKQVD NGKDIIQLTS KESIPLXNAD DATA SEQUENCE HIFVVKSDPN AKDAALVKKT ESEWTSSKEW KNLDAVKNNQ VSDDLDEITW DATA SEQUENCE NLAGGYKSSL KLIDDLYEKL NIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 54 K HA 0.000 nan 4.320 nan 0.000 0.191 54 K C 0.000 176.592 176.600 -0.014 0.000 0.988 54 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 54 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 55 R N 2.006 122.498 120.500 -0.013 0.000 2.220 55 R HA 0.273 4.613 4.340 -0.000 0.000 0.340 55 R C -0.868 175.422 176.300 -0.018 0.000 1.076 55 R CA -0.179 55.912 56.100 -0.016 0.000 0.920 55 R CB 1.711 32.002 30.300 -0.014 0.000 1.062 55 R HN -0.043 nan 8.270 nan 0.000 0.469 56 V N 4.556 124.456 119.914 -0.023 0.000 2.513 56 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 56 V C -0.604 175.469 176.094 -0.034 0.000 1.035 56 V CA -0.725 61.559 62.300 -0.027 0.000 0.889 56 V CB 2.089 33.894 31.823 -0.030 0.000 0.988 56 V HN 0.397 nan 8.190 nan 0.000 0.440 57 V N 5.837 125.730 119.914 -0.034 0.000 2.384 57 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 57 V C 0.198 176.259 176.094 -0.056 0.000 1.020 57 V CA -0.263 62.012 62.300 -0.042 0.000 0.850 57 V CB 2.015 33.818 31.823 -0.033 0.000 0.987 57 V HN 1.036 nan 8.190 nan 0.000 0.436 58 T N 3.580 118.086 114.554 -0.080 0.000 2.749 58 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 58 T C 0.396 175.028 174.700 -0.114 0.000 0.970 58 T CA -0.551 61.474 62.100 -0.126 0.000 0.980 58 T CB 1.040 69.813 68.868 -0.159 0.000 0.924 58 T HN 0.368 nan 8.240 nan 0.000 0.456 59 L N 2.353 123.523 121.223 -0.089 0.000 2.667 59 L HA 0.334 4.674 4.340 -0.000 0.000 0.232 59 L C -0.342 176.597 176.870 0.115 0.000 1.138 59 L CA -0.572 54.269 54.840 0.002 0.000 0.921 59 L CB -0.433 41.651 42.059 0.042 0.000 1.180 59 L HN 0.804 nan 8.230 nan 0.000 0.487 60 Y N -4.631 115.672 120.300 0.005 0.000 2.571 60 Y HA 0.389 4.939 4.550 -0.001 0.000 0.341 60 Y C 0.818 176.758 175.900 0.066 0.000 1.076 60 Y CA -1.266 56.858 58.100 0.039 0.000 1.029 60 Y CB 0.637 39.149 38.460 0.086 0.000 1.308 60 Y HN -0.220 nan 8.280 nan 0.000 0.461 61 Q N 2.126 122.093 119.800 0.278 0.000 2.062 61 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 61 Q C 2.031 178.157 176.000 0.209 0.000 0.996 61 Q CA 2.364 58.317 55.803 0.250 0.000 0.859 61 Q CB -1.086 27.904 28.738 0.420 0.000 0.920 61 Q HN 1.166 nan 8.270 nan 0.000 0.415 62 G N 0.655 109.647 108.800 0.319 0.000 2.432 62 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 62 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 62 G C 1.593 176.525 174.900 0.053 0.000 1.135 62 G CA 1.240 46.498 45.100 0.264 0.000 0.767 62 G HN 0.482 nan 8.290 nan 0.000 0.550 63 A N 0.326 122.918 122.820 -0.379 0.000 1.930 63 A HA 0.027 4.346 4.320 -0.000 0.000 0.217 63 A C 2.531 179.994 177.584 -0.202 0.000 1.175 63 A CA 2.318 54.069 52.037 -0.476 0.000 0.627 63 A CB -0.826 17.584 19.000 -0.983 0.000 0.815 63 A HN 0.284 nan 8.150 nan 0.000 0.443 64 T N 0.039 114.503 114.554 -0.151 0.000 2.674 64 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 64 T C 1.798 176.502 174.700 0.006 0.000 1.039 64 T CA 1.441 63.504 62.100 -0.062 0.000 1.150 64 T CB -0.428 68.416 68.868 -0.040 0.000 0.864 64 T HN 0.615 nan 8.240 nan 0.000 0.427 65 D N 0.766 121.211 120.400 0.075 0.000 2.104 65 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 65 D C 2.184 178.563 176.300 0.132 0.000 0.994 65 D CA 1.055 55.145 54.000 0.150 0.000 0.830 65 D CB -0.138 40.800 40.800 0.230 0.000 0.959 65 D HN 0.202 nan 8.370 nan 0.000 0.452 66 V N 1.394 121.372 119.914 0.106 0.000 2.358 66 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 66 V C 2.769 178.883 176.094 0.032 0.000 1.047 66 V CA 1.634 63.991 62.300 0.094 0.000 1.035 66 V CB -0.794 31.089 31.823 0.100 0.000 0.658 66 V HN 0.289 nan 8.190 nan 0.000 0.452 67 A N -0.047 122.774 122.820 0.001 0.000 1.892 67 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 67 A C 2.397 179.980 177.584 -0.001 0.000 1.188 67 A CA 2.422 54.450 52.037 -0.014 0.000 0.631 67 A CB -0.812 18.167 19.000 -0.034 0.000 0.822 67 A HN 0.340 nan 8.150 nan 0.000 0.447 68 V N 0.039 119.961 119.914 0.014 0.000 2.295 68 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 68 V C 2.703 178.821 176.094 0.039 0.000 1.049 68 V CA 2.305 64.618 62.300 0.023 0.000 1.024 68 V CB -0.919 30.919 31.823 0.024 0.000 0.648 68 V HN 0.572 nan 8.190 nan 0.000 0.447 69 S N -0.062 115.678 115.700 0.066 0.000 2.440 69 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 69 S C 1.613 176.200 174.600 -0.020 0.000 1.010 69 S CA 1.270 59.503 58.200 0.055 0.000 0.972 69 S CB -0.284 62.967 63.200 0.084 0.000 0.774 69 S HN 0.492 nan 8.310 nan 0.000 0.501 70 L N 0.111 121.322 121.223 -0.020 0.000 2.607 70 L HA 0.287 4.626 4.340 -0.000 0.000 0.228 70 L C 1.519 178.378 176.870 -0.018 0.000 1.123 70 L CA 0.284 55.103 54.840 -0.034 0.000 0.890 70 L CB 0.081 42.119 42.059 -0.034 0.000 1.103 70 L HN 0.463 nan 8.230 nan 0.000 0.468 71 G N 0.211 109.008 108.800 -0.006 0.000 2.141 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 71 G C -0.071 174.826 174.900 -0.005 0.000 0.984 71 G CA -0.113 44.985 45.100 -0.003 0.000 0.660 71 G HN 0.074 nan 8.290 nan 0.000 0.525 72 V N 1.877 121.786 119.914 -0.008 0.000 2.409 72 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 72 V C 0.057 176.142 176.094 -0.015 0.000 1.020 72 V CA -1.276 61.017 62.300 -0.013 0.000 0.848 72 V CB 1.838 33.651 31.823 -0.016 0.000 0.990 72 V HN 0.238 nan 8.190 nan 0.000 0.430 73 K N 5.234 125.624 120.400 -0.017 0.000 2.285 73 K HA 0.380 4.700 4.320 -0.000 0.000 0.286 73 K C -2.669 173.914 176.600 -0.028 0.000 1.072 73 K CA -1.747 54.526 56.287 -0.023 0.000 0.913 73 K CB 1.054 33.541 32.500 -0.022 0.000 1.067 73 K HN 0.335 nan 8.250 nan 0.000 0.479 74 P HA -0.071 nan 4.420 nan 0.000 0.268 74 P C 1.216 178.492 177.300 -0.039 0.000 1.204 74 P CA -0.232 62.843 63.100 -0.041 0.000 0.768 74 P CB 0.547 32.215 31.700 -0.053 0.000 0.842 75 V N 1.303 121.196 119.914 -0.035 0.000 2.759 75 V HA 0.163 4.282 4.120 -0.000 0.000 0.256 75 V C 0.819 176.890 176.094 -0.040 0.000 1.080 75 V CA 1.501 63.781 62.300 -0.033 0.000 1.101 75 V CB -1.142 30.665 31.823 -0.027 0.000 0.698 75 V HN 0.588 nan 8.190 nan 0.000 0.477 76 G N -1.235 107.538 108.800 -0.046 0.000 2.706 76 G HA2 0.827 4.787 3.960 -0.000 0.000 0.297 76 G HA3 0.827 4.787 3.960 -0.000 0.000 0.297 76 G C -1.201 173.660 174.900 -0.065 0.000 1.403 76 G CA -0.195 44.873 45.100 -0.053 0.000 0.954 76 G HN 1.048 nan 8.290 nan 0.000 0.500 77 A N 0.277 123.050 122.820 -0.078 0.000 2.612 77 A HA 0.845 5.164 4.320 -0.000 0.000 0.293 77 A C -0.106 177.410 177.584 -0.113 0.000 1.075 77 A CA -0.150 51.831 52.037 -0.094 0.000 0.680 77 A CB 1.088 20.030 19.000 -0.097 0.000 1.279 77 A HN 2.192 nan 8.150 nan 0.000 0.411 78 V N -0.687 119.150 119.914 -0.129 0.000 3.051 78 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 78 V C 0.517 176.472 176.094 -0.232 0.000 1.083 78 V CA -0.362 61.835 62.300 -0.173 0.000 1.104 78 V CB 0.764 32.477 31.823 -0.184 0.000 1.027 78 V HN 1.006 nan 8.190 nan 0.000 0.483 79 E N 2.132 122.167 120.200 -0.274 0.000 2.392 79 E HA 0.219 4.569 4.350 -0.000 0.000 0.264 79 E C 0.399 176.726 176.600 -0.456 0.000 1.024 79 E CA -0.094 56.120 56.400 -0.311 0.000 0.903 79 E CB 0.782 30.323 29.700 -0.265 0.000 0.963 79 E HN 1.066 nan 8.360 nan 0.000 0.432 80 S N 2.934 118.324 115.700 -0.516 0.000 2.573 80 S HA -0.044 4.426 4.470 -0.000 0.000 0.277 80 S C 0.589 174.877 174.600 -0.519 0.000 1.346 80 S CA -0.458 57.256 58.200 -0.811 0.000 1.034 80 S CB 0.419 62.758 63.200 -1.436 0.000 0.879 80 S HN 0.715 nan 8.310 nan 0.000 0.528 81 W N 1.714 122.866 121.300 -0.247 0.000 2.388 81 W HA 0.042 4.701 4.660 -0.000 0.000 0.294 81 W C 1.504 178.026 176.519 0.006 0.000 1.212 81 W CA 1.078 58.419 57.345 -0.007 0.000 1.271 81 W CB -0.224 29.329 29.460 0.154 0.000 1.126 81 W HN 0.952 nan 8.180 nan 0.000 0.535 82 T N -4.470 110.223 114.554 0.232 0.000 2.812 82 T HA 0.324 4.674 4.350 -0.000 0.000 0.294 82 T C -0.200 174.570 174.700 0.116 0.000 1.159 82 T CA -0.785 61.442 62.100 0.211 0.000 1.008 82 T CB 1.568 70.626 68.868 0.318 0.000 1.289 82 T HN 0.108 nan 8.240 nan 0.000 0.514 83 Q N -0.109 119.769 119.800 0.131 0.000 2.453 83 Q HA -0.167 4.173 4.340 -0.000 0.000 0.294 83 Q C -0.573 175.411 176.000 -0.027 0.000 1.295 83 Q CA 0.506 56.367 55.803 0.096 0.000 0.853 83 Q CB -1.521 27.351 28.738 0.225 0.000 1.193 83 Q HN 0.588 nan 8.270 nan 0.000 0.461 84 K N 1.264 121.633 120.400 -0.053 0.000 2.485 84 K HA -0.025 4.295 4.320 -0.000 0.000 0.277 84 K C -0.967 175.585 176.600 -0.080 0.000 0.990 84 K CA -0.211 56.013 56.287 -0.104 0.000 0.994 84 K CB 0.430 32.886 32.500 -0.074 0.000 0.906 84 K HN 0.097 nan 8.250 nan 0.000 0.488 85 P HA 0.053 nan 4.420 nan 0.000 0.252 85 P C -0.883 176.279 177.300 -0.230 0.000 1.218 85 P CA 0.528 63.533 63.100 -0.158 0.000 0.807 85 P CB 0.643 32.270 31.700 -0.123 0.000 1.072 86 K N 0.113 120.396 120.400 -0.196 0.000 2.426 86 K HA 0.374 4.694 4.320 -0.000 0.000 0.254 86 K C -0.739 175.777 176.600 -0.140 0.000 0.936 86 K CA -0.882 55.280 56.287 -0.208 0.000 0.801 86 K CB 1.253 33.676 32.500 -0.130 0.000 1.139 86 K HN -0.250 nan 8.250 nan 0.000 0.424 87 F N 2.731 122.639 119.950 -0.070 0.000 2.629 87 F HA -0.110 4.416 4.527 -0.000 0.000 0.377 87 F C 1.914 177.674 175.800 -0.067 0.000 1.101 87 F CA 0.365 58.351 58.000 -0.023 0.000 1.301 87 F CB 0.249 39.264 39.000 0.026 0.000 1.062 87 F HN 0.597 nan 8.300 nan 0.000 0.583 88 E N 2.568 122.923 120.200 0.259 0.000 2.086 88 E HA -0.315 4.035 4.350 -0.000 0.000 0.200 88 E C 2.041 178.711 176.600 0.117 0.000 1.012 88 E CA 2.217 58.708 56.400 0.152 0.000 0.812 88 E CB -0.887 28.909 29.700 0.160 0.000 0.743 88 E HN 0.869 nan 8.360 nan 0.000 0.453 89 Y N -0.602 119.761 120.300 0.105 0.000 2.483 89 Y HA 0.014 4.564 4.550 -0.000 0.000 0.291 89 Y C 1.978 177.920 175.900 0.070 0.000 1.143 89 Y CA 0.855 58.992 58.100 0.061 0.000 1.289 89 Y CB -0.228 38.241 38.460 0.014 0.000 0.983 89 Y HN 0.046 nan 8.280 nan 0.000 0.556 90 I N 0.161 120.423 120.570 -0.513 0.000 4.526 90 I HA 0.027 4.197 4.170 -0.000 0.000 0.330 90 I C 2.093 178.092 176.117 -0.197 0.000 1.323 90 I CA -0.003 61.022 61.300 -0.459 0.000 1.218 90 I CB -0.037 37.503 38.000 -0.766 0.000 1.233 90 I HN 0.150 nan 8.210 nan 0.000 0.430 91 K N 0.318 120.642 120.400 -0.127 0.000 2.218 91 K HA -0.180 4.139 4.320 -0.000 0.000 0.205 91 K C 1.229 177.796 176.600 -0.055 0.000 1.046 91 K CA 1.692 57.933 56.287 -0.076 0.000 0.933 91 K CB -0.433 32.041 32.500 -0.043 0.000 0.728 91 K HN 0.307 nan 8.250 nan 0.000 0.454 92 N N 1.337 120.012 118.700 -0.042 0.000 2.300 92 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 92 N C 1.099 176.592 175.510 -0.028 0.000 1.016 92 N CA 1.157 54.191 53.050 -0.025 0.000 0.876 92 N CB -0.112 38.370 38.487 -0.009 0.000 0.979 92 N HN 0.333 nan 8.380 nan 0.000 0.432 93 D N 0.821 121.198 120.400 -0.038 0.000 2.218 93 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 93 D C 1.269 177.543 176.300 -0.043 0.000 0.976 93 D CA 0.634 54.613 54.000 -0.034 0.000 0.853 93 D CB 0.241 41.018 40.800 -0.037 0.000 0.939 93 D HN 0.302 nan 8.370 nan 0.000 0.481 94 L N 0.395 121.583 121.223 -0.057 0.000 2.741 94 L HA 0.143 4.483 4.340 -0.000 0.000 0.237 94 L C 1.921 178.761 176.870 -0.051 0.000 1.178 94 L CA -0.192 54.612 54.840 -0.060 0.000 0.973 94 L CB 0.174 42.184 42.059 -0.081 0.000 1.255 94 L HN -0.187 nan 8.230 nan 0.000 0.498 95 K N 0.779 121.156 120.400 -0.040 0.000 2.032 95 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 95 K C 1.015 177.595 176.600 -0.033 0.000 1.054 95 K CA 2.051 58.319 56.287 -0.032 0.000 0.941 95 K CB 0.066 32.552 32.500 -0.023 0.000 0.720 95 K HN 0.294 nan 8.250 nan 0.000 0.449 96 D N -0.313 120.069 120.400 -0.031 0.000 2.339 96 D HA 0.004 4.644 4.640 -0.000 0.000 0.217 96 D C -0.251 176.028 176.300 -0.035 0.000 1.050 96 D CA 0.380 54.363 54.000 -0.029 0.000 0.856 96 D CB 0.360 41.145 40.800 -0.024 0.000 0.922 96 D HN 0.092 nan 8.370 nan 0.000 0.518 97 T N 1.587 116.116 114.554 -0.042 0.000 2.799 97 T HA 0.080 4.429 4.350 -0.000 0.000 0.296 97 T C 0.430 175.098 174.700 -0.053 0.000 0.947 97 T CA -0.241 61.830 62.100 -0.049 0.000 1.141 97 T CB 1.260 70.092 68.868 -0.059 0.000 0.891 97 T HN -0.112 nan 8.240 nan 0.000 0.533 98 K N 4.129 124.499 120.400 -0.050 0.000 2.322 98 K HA 0.186 4.505 4.320 -0.000 0.000 0.283 98 K C -0.191 176.371 176.600 -0.064 0.000 1.042 98 K CA -0.390 55.867 56.287 -0.051 0.000 0.958 98 K CB 0.220 32.694 32.500 -0.043 0.000 0.984 98 K HN 0.358 nan 8.250 nan 0.000 0.473 99 I N 6.699 127.227 120.570 -0.071 0.000 2.396 99 I HA 0.011 4.181 4.170 -0.000 0.000 0.289 99 I C 0.794 176.864 176.117 -0.079 0.000 1.056 99 I CA -0.193 61.054 61.300 -0.087 0.000 1.365 99 I CB 0.975 38.915 38.000 -0.100 0.000 1.407 99 I HN 0.615 nan 8.210 nan 0.000 0.509 100 V N 3.584 123.448 119.914 -0.083 0.000 3.249 100 V HA 0.676 4.795 4.120 -0.000 0.000 0.338 100 V C 0.701 176.749 176.094 -0.077 0.000 1.363 100 V CA 0.268 62.526 62.300 -0.070 0.000 1.205 100 V CB -0.702 31.085 31.823 -0.060 0.000 1.164 100 V HN 1.066 nan 8.190 nan 0.000 0.458 101 G N 0.468 109.213 108.800 -0.092 0.000 2.466 101 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.316 101 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.316 101 G C -0.828 173.988 174.900 -0.140 0.000 1.270 101 G CA -0.416 44.625 45.100 -0.098 0.000 0.982 101 G HN 0.586 nan 8.290 nan 0.000 0.506 102 Q N -0.368 119.346 119.800 -0.143 0.000 2.222 102 Q HA 0.476 4.816 4.340 -0.000 0.000 0.252 102 Q C 1.267 177.142 176.000 -0.209 0.000 0.926 102 Q CA -0.032 55.642 55.803 -0.216 0.000 0.899 102 Q CB 2.080 30.715 28.738 -0.172 0.000 1.250 102 Q HN 0.749 nan 8.270 nan 0.000 0.441 103 E N 2.188 122.185 120.200 -0.339 0.000 2.097 103 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 103 E C -0.895 175.672 176.600 -0.054 0.000 1.000 103 E CA 1.482 57.752 56.400 -0.216 0.000 0.804 103 E CB -0.413 29.094 29.700 -0.323 0.000 0.740 103 E HN 0.478 nan 8.360 nan 0.000 0.454 104 P HA -0.044 nan 4.420 nan 0.000 0.220 104 P C -0.464 176.841 177.300 0.008 0.000 1.148 104 P CA 1.510 64.646 63.100 0.060 0.000 0.803 104 P CB 0.312 32.077 31.700 0.109 0.000 0.782 105 A N -1.082 121.724 122.820 -0.024 0.000 3.307 105 A HA 0.392 4.712 4.320 -0.000 0.000 0.289 105 A C -2.722 174.835 177.584 -0.045 0.000 1.138 105 A CA -0.907 51.113 52.037 -0.029 0.000 0.860 105 A CB 0.021 19.012 19.000 -0.016 0.000 1.318 105 A HN -0.046 nan 8.150 nan 0.000 0.551 106 P HA 0.073 nan 4.420 nan 0.000 0.272 106 P C -0.507 176.766 177.300 -0.046 0.000 1.223 106 P CA -0.252 62.813 63.100 -0.057 0.000 0.784 106 P CB 0.693 32.360 31.700 -0.056 0.000 0.923 107 N N 2.466 121.138 118.700 -0.046 0.000 2.402 107 N HA 0.005 4.745 4.740 -0.000 0.000 0.252 107 N C 0.984 176.476 175.510 -0.031 0.000 1.118 107 N CA -0.223 52.806 53.050 -0.036 0.000 0.945 107 N CB 0.207 38.672 38.487 -0.036 0.000 1.147 107 N HN 0.136 nan 8.380 nan 0.000 0.495 108 L N 3.654 124.862 121.223 -0.026 0.000 2.083 108 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 108 L C 2.253 179.112 176.870 -0.018 0.000 1.083 108 L CA 1.479 56.307 54.840 -0.021 0.000 0.752 108 L CB -1.048 41.001 42.059 -0.017 0.000 0.899 108 L HN 0.611 nan 8.230 nan 0.000 0.433 109 E N -0.243 119.947 120.200 -0.017 0.000 2.077 109 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 109 E C 2.032 178.621 176.600 -0.018 0.000 0.989 109 E CA 1.140 57.531 56.400 -0.016 0.000 0.800 109 E CB 0.004 29.695 29.700 -0.015 0.000 0.746 109 E HN 0.353 nan 8.360 nan 0.000 0.452 110 E N 0.090 120.276 120.200 -0.023 0.000 2.153 110 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 110 E C 2.295 178.879 176.600 -0.026 0.000 0.988 110 E CA 0.913 57.297 56.400 -0.027 0.000 0.811 110 E CB -0.214 29.466 29.700 -0.034 0.000 0.746 110 E HN 0.443 nan 8.360 nan 0.000 0.466 111 I N 0.677 121.231 120.570 -0.025 0.000 2.202 111 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 111 I C 2.678 178.785 176.117 -0.017 0.000 1.091 111 I CA 1.003 62.290 61.300 -0.023 0.000 1.368 111 I CB -0.313 37.675 38.000 -0.021 0.000 1.058 111 I HN 0.023 nan 8.210 nan 0.000 0.410 112 S N 0.791 116.483 115.700 -0.013 0.000 2.370 112 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 112 S C 2.037 176.631 174.600 -0.011 0.000 1.033 112 S CA 1.538 59.732 58.200 -0.010 0.000 1.011 112 S CB -0.166 63.030 63.200 -0.008 0.000 0.852 112 S HN 0.310 nan 8.310 nan 0.000 0.457 113 K N 0.303 120.694 120.400 -0.014 0.000 2.209 113 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 113 K C 1.746 178.336 176.600 -0.015 0.000 1.048 113 K CA 0.964 57.242 56.287 -0.014 0.000 0.940 113 K CB -0.249 32.241 32.500 -0.016 0.000 0.729 113 K HN 0.418 nan 8.250 nan 0.000 0.451 114 L N 0.723 121.936 121.223 -0.017 0.000 2.552 114 L HA -0.029 4.311 4.340 -0.000 0.000 0.227 114 L C -0.240 176.621 176.870 -0.015 0.000 1.146 114 L CA 0.203 55.032 54.840 -0.018 0.000 0.858 114 L CB -0.318 41.728 42.059 -0.022 0.000 0.969 114 L HN 0.039 nan 8.230 nan 0.000 0.451 115 K N -0.643 119.750 120.400 -0.012 0.000 4.040 115 K HA -0.174 4.146 4.320 -0.000 0.000 0.279 115 K C -2.336 174.258 176.600 -0.010 0.000 0.890 115 K CA 0.115 56.396 56.287 -0.009 0.000 0.782 115 K CB -1.546 30.948 32.500 -0.009 0.000 1.613 115 K HN 0.233 nan 8.250 nan 0.000 0.440 116 P HA 0.082 nan 4.420 nan 0.000 0.276 116 P C -0.186 177.110 177.300 -0.007 0.000 1.244 116 P CA -0.256 62.838 63.100 -0.011 0.000 0.801 116 P CB 0.789 32.482 31.700 -0.011 0.000 1.006 117 D N -0.118 120.277 120.400 -0.008 0.000 2.305 117 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 117 D C 0.370 176.668 176.300 -0.003 0.000 0.974 117 D CA 1.004 55.001 54.000 -0.005 0.000 0.871 117 D CB 0.306 41.102 40.800 -0.007 0.000 0.947 117 D HN 0.145 nan 8.370 nan 0.000 0.516 118 L N 0.492 121.712 121.223 -0.005 0.000 2.513 118 L HA 0.404 4.744 4.340 -0.000 0.000 0.261 118 L C -1.829 175.040 176.870 -0.001 0.000 0.945 118 L CA -0.542 54.298 54.840 -0.001 0.000 0.848 118 L CB 2.471 44.527 42.059 -0.005 0.000 1.334 118 L HN -0.259 nan 8.230 nan 0.000 0.407 119 I N 4.743 125.319 120.570 0.011 0.000 2.433 119 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 119 I C -0.797 175.336 176.117 0.026 0.000 1.001 119 I CA -1.014 60.294 61.300 0.014 0.000 1.119 119 I CB 2.051 40.068 38.000 0.027 0.000 1.289 119 I HN 0.241 nan 8.210 nan 0.000 0.438 120 V N 6.044 125.961 119.914 0.005 0.000 2.333 120 V HA 0.638 4.757 4.120 -0.000 0.000 0.274 120 V C 0.407 176.546 176.094 0.074 0.000 1.028 120 V CA -0.283 62.027 62.300 0.017 0.000 0.851 120 V CB 0.935 32.716 31.823 -0.069 0.000 1.000 120 V HN 0.851 nan 8.190 nan 0.000 0.456 121 A N 4.346 127.272 122.820 0.177 0.000 2.309 121 A HA 1.008 5.328 4.320 -0.000 0.000 0.317 121 A C 0.041 177.823 177.584 0.329 0.000 1.134 121 A CA -0.386 51.783 52.037 0.221 0.000 0.866 121 A CB 1.839 20.954 19.000 0.192 0.000 1.329 121 A HN 0.970 nan 8.150 nan 0.000 0.477 122 S N -0.798 115.023 115.700 0.202 0.000 2.570 122 S HA 0.445 4.915 4.470 -0.000 0.000 0.286 122 S C 0.485 175.109 174.600 0.040 0.000 1.099 122 S CA -0.394 57.851 58.200 0.075 0.000 0.913 122 S CB 1.828 64.911 63.200 -0.195 0.000 1.085 122 S HN 0.815 nan 8.310 nan 0.000 0.480 123 K N 0.701 121.161 120.400 0.100 0.000 2.057 123 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 123 K C 1.833 178.431 176.600 -0.003 0.000 1.049 123 K CA 1.622 57.979 56.287 0.116 0.000 0.931 123 K CB -0.424 32.160 32.500 0.140 0.000 0.714 123 K HN 0.504 nan 8.250 nan 0.000 0.440 124 V N 1.436 121.333 119.914 -0.028 0.000 2.407 124 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 124 V C 2.101 178.184 176.094 -0.018 0.000 1.055 124 V CA 1.680 63.967 62.300 -0.021 0.000 1.049 124 V CB -0.281 31.528 31.823 -0.023 0.000 0.662 124 V HN 0.361 nan 8.190 nan 0.000 0.455 125 R N 0.069 120.550 120.500 -0.032 0.000 2.156 125 R HA 0.166 4.505 4.340 -0.000 0.000 0.207 125 R C 1.372 177.626 176.300 -0.076 0.000 1.040 125 R CA 1.310 57.400 56.100 -0.016 0.000 1.013 125 R CB -0.811 29.505 30.300 0.027 0.000 0.931 125 R HN 0.650 nan 8.270 nan 0.000 0.465 126 N N 0.357 118.956 118.700 -0.168 0.000 2.177 126 N HA 0.049 4.789 4.740 -0.000 0.000 0.218 126 N C 0.953 176.136 175.510 -0.544 0.000 1.182 126 N CA -0.140 52.724 53.050 -0.310 0.000 0.882 126 N CB 0.792 39.077 38.487 -0.337 0.000 1.052 126 N HN 0.159 nan 8.380 nan 0.000 0.519 127 E N 1.780 121.757 120.200 -0.371 0.000 2.171 127 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 127 E C 0.976 177.492 176.600 -0.139 0.000 0.997 127 E CA 1.059 57.311 56.400 -0.248 0.000 0.810 127 E CB 0.244 29.935 29.700 -0.014 0.000 0.738 127 E HN 0.257 nan 8.360 nan 0.000 0.467 128 K N -0.156 120.171 120.400 -0.123 0.000 2.459 128 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 128 K C 1.508 178.076 176.600 -0.053 0.000 1.030 128 K CA 0.718 56.974 56.287 -0.051 0.000 1.026 128 K CB 0.956 33.435 32.500 -0.036 0.000 0.809 128 K HN 0.192 nan 8.250 nan 0.000 0.504 129 V N -3.749 116.092 119.914 -0.123 0.000 3.252 129 V HA 0.159 4.279 4.120 -0.000 0.000 0.320 129 V C 1.211 177.287 176.094 -0.030 0.000 1.459 129 V CA -0.417 61.841 62.300 -0.070 0.000 1.095 129 V CB -0.716 31.063 31.823 -0.074 0.000 0.997 129 V HN -0.086 nan 8.190 nan 0.000 0.469 130 Y N 3.390 123.696 120.300 0.010 0.000 2.151 130 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 130 Y C 2.635 178.539 175.900 0.006 0.000 1.166 130 Y CA 2.299 60.405 58.100 0.009 0.000 1.163 130 Y CB -0.458 38.007 38.460 0.009 0.000 0.974 130 Y HN 0.599 nan 8.280 nan 0.000 0.511 131 D N -0.255 120.244 120.400 0.166 0.000 2.149 131 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 131 D C 1.500 177.838 176.300 0.063 0.000 0.990 131 D CA 1.691 55.746 54.000 0.092 0.000 0.839 131 D CB -0.548 40.291 40.800 0.065 0.000 0.948 131 D HN 0.481 nan 8.370 nan 0.000 0.460 132 Q N -0.034 119.797 119.800 0.051 0.000 2.163 132 Q HA 0.116 4.456 4.340 -0.000 0.000 0.198 132 Q C 2.769 178.789 176.000 0.035 0.000 0.954 132 Q CA 0.293 56.115 55.803 0.031 0.000 0.851 132 Q CB 0.142 28.888 28.738 0.014 0.000 0.928 132 Q HN 0.303 nan 8.270 nan 0.000 0.459 133 L N 0.896 122.148 121.223 0.048 0.000 2.017 133 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 133 L C 2.592 179.498 176.870 0.059 0.000 1.073 133 L CA 1.564 56.436 54.840 0.052 0.000 0.745 133 L CB -0.634 41.468 42.059 0.073 0.000 0.894 133 L HN 0.283 nan 8.230 nan 0.000 0.432 134 S N -0.882 114.865 115.700 0.079 0.000 2.515 134 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 134 S C 1.759 176.379 174.600 0.034 0.000 0.987 134 S CA 0.414 58.648 58.200 0.057 0.000 0.936 134 S CB -0.204 63.031 63.200 0.058 0.000 0.766 134 S HN 0.382 nan 8.310 nan 0.000 0.528 135 K N 0.706 121.125 120.400 0.031 0.000 2.217 135 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 135 K C 1.759 178.368 176.600 0.015 0.000 1.051 135 K CA 1.057 57.355 56.287 0.019 0.000 0.952 135 K CB -0.261 32.250 32.500 0.017 0.000 0.736 135 K HN 0.444 nan 8.250 nan 0.000 0.453 136 I N 0.660 121.239 120.570 0.016 0.000 2.333 136 I HA -0.103 4.066 4.170 -0.000 0.000 0.246 136 I C 0.786 176.908 176.117 0.009 0.000 1.106 136 I CA 0.274 61.581 61.300 0.010 0.000 1.411 136 I CB 0.245 38.250 38.000 0.008 0.000 1.082 136 I HN 0.017 nan 8.210 nan 0.000 0.420 137 A N -0.639 122.190 122.820 0.014 0.000 2.597 137 A HA 0.540 4.860 4.320 -0.000 0.000 0.292 137 A C -2.727 174.867 177.584 0.017 0.000 1.057 137 A CA -1.014 51.030 52.037 0.011 0.000 0.674 137 A CB 0.176 19.180 19.000 0.007 0.000 1.278 137 A HN -0.215 nan 8.150 nan 0.000 0.416 138 P HA 0.162 nan 4.420 nan 0.000 0.259 138 P C -0.374 176.939 177.300 0.022 0.000 1.163 138 P CA 1.012 64.120 63.100 0.013 0.000 0.760 138 P CB 0.318 32.021 31.700 0.006 0.000 0.762 139 T N 2.792 117.365 114.554 0.032 0.000 2.824 139 T HA 0.494 4.843 4.350 -0.000 0.000 0.282 139 T C 0.014 174.743 174.700 0.050 0.000 0.993 139 T CA -0.533 61.602 62.100 0.058 0.000 0.967 139 T CB 0.958 69.889 68.868 0.104 0.000 0.960 139 T HN 0.186 nan 8.240 nan 0.000 0.441 140 V N 0.450 120.400 119.914 0.060 0.000 2.994 140 V HA 1.008 5.128 4.120 -0.000 0.000 0.318 140 V C -0.115 176.048 176.094 0.114 0.000 1.085 140 V CA -0.837 61.498 62.300 0.057 0.000 0.998 140 V CB 1.887 33.733 31.823 0.039 0.000 1.063 140 V HN 0.834 nan 8.190 nan 0.000 0.447 141 S N 0.478 116.242 115.700 0.106 0.000 2.550 141 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 141 S C -0.538 174.132 174.600 0.115 0.000 1.145 141 S CA 0.108 58.410 58.200 0.170 0.000 0.852 141 S CB 2.011 65.357 63.200 0.242 0.000 1.119 141 S HN 1.684 nan 8.310 nan 0.000 0.465 142 T N 0.761 115.392 114.554 0.128 0.000 2.932 142 T HA 0.519 4.869 4.350 -0.000 0.000 0.289 142 T C 0.072 174.756 174.700 -0.027 0.000 1.039 142 T CA -0.669 61.449 62.100 0.030 0.000 1.024 142 T CB 1.282 70.163 68.868 0.021 0.000 1.090 142 T HN 0.423 nan 8.240 nan 0.000 0.496 143 D N 1.231 121.587 120.400 -0.074 0.000 2.144 143 D HA 0.045 4.684 4.640 -0.000 0.000 0.200 143 D C 1.446 177.650 176.300 -0.160 0.000 0.978 143 D CA 1.587 55.539 54.000 -0.080 0.000 0.833 143 D CB -0.094 40.662 40.800 -0.074 0.000 0.961 143 D HN 0.844 nan 8.370 nan 0.000 0.470 144 T N -2.606 111.770 114.554 -0.297 0.000 2.927 144 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 144 T C 1.162 175.511 174.700 -0.585 0.000 1.040 144 T CA -0.464 61.374 62.100 -0.437 0.000 1.010 144 T CB 1.996 70.379 68.868 -0.809 0.000 1.177 144 T HN -0.125 nan 8.240 nan 0.000 0.546 145 V N -0.832 118.777 119.914 -0.510 0.000 3.608 145 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 145 V C 1.233 177.287 176.094 -0.068 0.000 1.245 145 V CA 0.565 62.509 62.300 -0.594 0.000 1.138 145 V CB -1.411 30.288 31.823 -0.207 0.000 0.841 145 V HN 0.857 nan 8.190 nan 0.000 0.451 146 F N -0.388 119.587 119.950 0.042 0.000 2.706 146 F HA 0.556 5.083 4.527 0.000 0.000 0.308 146 F C 0.837 176.807 175.800 0.284 0.000 1.095 146 F CA -1.041 57.107 58.000 0.247 0.000 1.244 146 F CB -0.107 39.032 39.000 0.230 0.000 1.063 146 F HN -0.106 nan 8.300 nan 0.000 0.582 147 K N 2.530 122.835 120.400 -0.159 0.000 2.222 147 K HA 0.139 4.459 4.320 -0.000 0.000 0.243 147 K C 0.534 177.104 176.600 -0.050 0.000 1.160 147 K CA -0.399 55.812 56.287 -0.127 0.000 1.090 147 K CB -0.381 31.938 32.500 -0.301 0.000 1.694 147 K HN 0.434 nan 8.250 nan 0.000 0.361 148 F N 0.698 120.701 119.950 0.088 0.000 2.269 148 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 148 F C 1.333 177.164 175.800 0.051 0.000 1.082 148 F CA 0.833 58.906 58.000 0.123 0.000 1.360 148 F CB -0.205 38.906 39.000 0.185 0.000 1.041 148 F HN 0.074 nan 8.300 nan 0.000 0.512 149 K N 0.632 120.510 120.400 -0.870 0.000 2.026 149 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 149 K C 1.698 178.175 176.600 -0.205 0.000 1.048 149 K CA 1.710 57.676 56.287 -0.535 0.000 0.929 149 K CB -0.427 31.710 32.500 -0.605 0.000 0.713 149 K HN 0.254 nan 8.250 nan 0.000 0.439 150 D N 0.331 120.624 120.400 -0.179 0.000 2.097 150 D HA -0.111 4.528 4.640 -0.000 0.000 0.195 150 D C 1.924 178.219 176.300 -0.009 0.000 0.989 150 D CA 1.356 55.306 54.000 -0.083 0.000 0.827 150 D CB -0.473 40.271 40.800 -0.093 0.000 0.966 150 D HN 0.135 nan 8.370 nan 0.000 0.456 151 T N 0.415 114.998 114.554 0.049 0.000 2.720 151 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 151 T C 2.002 176.750 174.700 0.080 0.000 1.037 151 T CA 1.753 63.930 62.100 0.129 0.000 1.144 151 T CB -0.463 68.557 68.868 0.252 0.000 0.864 151 T HN 0.169 nan 8.240 nan 0.000 0.444 152 T N 1.770 116.367 114.554 0.073 0.000 2.737 152 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 152 T C 2.057 176.762 174.700 0.007 0.000 1.038 152 T CA 1.016 63.143 62.100 0.045 0.000 1.144 152 T CB -0.143 68.763 68.868 0.063 0.000 0.866 152 T HN 0.407 nan 8.240 nan 0.000 0.434 153 K N 0.279 120.676 120.400 -0.006 0.000 2.026 153 K HA 0.018 4.338 4.320 -0.000 0.000 0.208 153 K C 1.166 177.763 176.600 -0.005 0.000 1.048 153 K CA 0.385 56.664 56.287 -0.012 0.000 0.929 153 K CB -0.472 32.014 32.500 -0.022 0.000 0.713 153 K HN 0.148 nan 8.250 nan 0.000 0.439 157 K N 1.672 122.067 120.400 -0.008 0.000 2.062 157 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 157 K C 2.591 179.188 176.600 -0.006 0.000 1.051 157 K CA 1.428 57.711 56.287 -0.007 0.000 0.941 157 K CB -0.697 31.799 32.500 -0.006 0.000 0.719 157 K HN 0.381 nan 8.250 nan 0.000 0.440 158 A N 1.093 123.910 122.820 -0.005 0.000 2.014 158 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 158 A C 2.078 179.658 177.584 -0.006 0.000 1.163 158 A CA 0.919 52.954 52.037 -0.004 0.000 0.652 158 A CB -0.421 18.579 19.000 -0.001 0.000 0.808 158 A HN 0.184 nan 8.150 nan 0.000 0.449 159 L N -1.283 119.935 121.223 -0.008 0.000 2.592 159 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 159 L C 1.511 178.375 176.870 -0.010 0.000 1.127 159 L CA 0.468 55.302 54.840 -0.010 0.000 0.884 159 L CB 0.007 42.058 42.059 -0.013 0.000 1.065 159 L HN 0.526 nan 8.230 nan 0.000 0.457 160 G N 0.794 109.589 108.800 -0.009 0.000 2.176 160 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 160 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 160 G C 0.447 175.341 174.900 -0.009 0.000 1.024 160 G CA 0.050 45.146 45.100 -0.008 0.000 0.755 160 G HN 0.309 nan 8.290 nan 0.000 0.507 161 K N 0.111 120.504 120.400 -0.012 0.000 3.045 161 K HA 0.182 4.502 4.320 -0.000 0.000 0.211 161 K C 1.368 177.958 176.600 -0.016 0.000 1.141 161 K CA -0.037 56.241 56.287 -0.014 0.000 1.036 161 K CB 0.419 32.908 32.500 -0.018 0.000 0.851 161 K HN 0.626 nan 8.250 nan 0.000 0.462 162 E N 0.797 120.990 120.200 -0.012 0.000 2.085 162 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 162 E C 1.712 178.305 176.600 -0.012 0.000 0.994 162 E CA 1.272 57.665 56.400 -0.011 0.000 0.801 162 E CB 0.031 29.726 29.700 -0.008 0.000 0.743 162 E HN 0.132 nan 8.360 nan 0.000 0.453 163 K N 1.722 122.116 120.400 -0.010 0.000 2.001 163 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 163 K C 1.949 178.540 176.600 -0.014 0.000 1.050 163 K CA 1.869 58.152 56.287 -0.008 0.000 0.934 163 K CB -0.099 32.398 32.500 -0.005 0.000 0.718 163 K HN -0.076 nan 8.250 nan 0.000 0.443 164 E N 0.046 120.233 120.200 -0.021 0.000 2.118 164 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 164 E C 1.867 178.432 176.600 -0.059 0.000 0.992 164 E CA 1.481 57.860 56.400 -0.036 0.000 0.804 164 E CB -0.406 29.273 29.700 -0.037 0.000 0.741 164 E HN 0.478 nan 8.360 nan 0.000 0.458 165 A N 0.866 123.656 122.820 -0.049 0.000 1.877 165 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 165 A C 1.991 179.550 177.584 -0.042 0.000 1.186 165 A CA 1.693 53.695 52.037 -0.057 0.000 0.620 165 A CB -0.470 18.510 19.000 -0.033 0.000 0.822 165 A HN 0.220 nan 8.150 nan 0.000 0.443 166 E N -0.139 120.051 120.200 -0.017 0.000 2.106 166 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 166 E C 1.405 178.015 176.600 0.016 0.000 0.984 166 E CA 1.139 57.542 56.400 0.005 0.000 0.806 166 E CB -0.156 29.549 29.700 0.008 0.000 0.750 166 E HN 0.523 nan 8.360 nan 0.000 0.458 167 D N 0.599 121.000 120.400 0.001 0.000 2.144 167 D HA -0.111 4.528 4.640 -0.000 0.000 0.200 167 D C 2.020 178.328 176.300 0.014 0.000 0.978 167 D CA 0.738 54.746 54.000 0.013 0.000 0.833 167 D CB -0.098 40.705 40.800 0.004 0.000 0.961 167 D HN 0.169 nan 8.370 nan 0.000 0.470 168 L N 0.135 121.315 121.223 -0.073 0.000 2.056 168 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 168 L C 2.491 179.417 176.870 0.093 0.000 1.078 168 L CA 0.757 55.473 54.840 -0.206 0.000 0.749 168 L CB -0.374 41.271 42.059 -0.690 0.000 0.901 168 L HN 0.035 nan 8.230 nan 0.000 0.433 169 L N -0.395 120.891 121.223 0.104 0.000 2.156 169 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 169 L C 2.712 179.732 176.870 0.250 0.000 1.095 169 L CA 0.905 55.884 54.840 0.233 0.000 0.770 169 L CB -0.479 41.653 42.059 0.122 0.000 0.914 169 L HN 0.259 nan 8.230 nan 0.000 0.439 170 K N 0.829 121.325 120.400 0.161 0.000 2.057 170 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 170 K C 2.116 178.812 176.600 0.160 0.000 1.049 170 K CA 1.340 57.708 56.287 0.135 0.000 0.931 170 K CB 0.087 32.639 32.500 0.086 0.000 0.714 170 K HN 0.202 nan 8.250 nan 0.000 0.440 171 K N -0.290 120.227 120.400 0.194 0.000 2.032 171 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 171 K C 2.201 178.939 176.600 0.230 0.000 1.048 171 K CA 1.787 58.197 56.287 0.205 0.000 0.927 171 K CB -0.384 32.268 32.500 0.252 0.000 0.712 171 K HN 0.228 nan 8.250 nan 0.000 0.441 172 Y N 2.535 122.980 120.300 0.242 0.000 2.114 172 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 172 Y C 1.798 177.784 175.900 0.143 0.000 1.143 172 Y CA 1.755 59.977 58.100 0.204 0.000 1.135 172 Y CB -0.242 38.428 38.460 0.351 0.000 0.980 172 Y HN 0.097 nan 8.280 nan 0.000 0.499 173 D N 0.126 120.604 120.400 0.131 0.000 2.178 173 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 173 D C 1.657 177.934 176.300 -0.038 0.000 0.980 173 D CA 1.566 55.575 54.000 0.014 0.000 0.842 173 D CB -0.334 40.535 40.800 0.116 0.000 0.948 173 D HN 0.463 nan 8.370 nan 0.000 0.472 174 D N 0.426 120.832 120.400 0.009 0.000 2.084 174 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 174 D C 1.921 178.217 176.300 -0.007 0.000 0.985 174 D CA 0.891 54.899 54.000 0.014 0.000 0.826 174 D CB -0.189 40.637 40.800 0.043 0.000 0.978 174 D HN 0.147 nan 8.370 nan 0.000 0.456 175 K N 0.382 120.761 120.400 -0.035 0.000 2.152 175 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 175 K C 1.841 178.420 176.600 -0.035 0.000 1.048 175 K CA 0.708 56.984 56.287 -0.017 0.000 0.933 175 K CB 0.027 32.505 32.500 -0.038 0.000 0.721 175 K HN -0.050 nan 8.250 nan 0.000 0.447 176 V N 0.647 120.447 119.914 -0.191 0.000 2.323 176 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 176 V C 2.313 178.426 176.094 0.031 0.000 1.041 176 V CA 1.816 64.025 62.300 -0.151 0.000 1.025 176 V CB -0.633 31.000 31.823 -0.317 0.000 0.656 176 V HN 0.484 nan 8.190 nan 0.000 0.451 177 A N 0.388 123.215 122.820 0.011 0.000 1.859 177 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 177 A C 2.472 180.092 177.584 0.061 0.000 1.198 177 A CA 2.569 54.632 52.037 0.042 0.000 0.629 177 A CB -1.118 17.898 19.000 0.027 0.000 0.830 177 A HN 0.602 nan 8.150 nan 0.000 0.446 178 A N -1.390 121.472 122.820 0.070 0.000 1.927 178 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 178 A C 2.108 179.767 177.584 0.124 0.000 1.185 178 A CA 1.941 54.031 52.037 0.088 0.000 0.639 178 A CB -0.801 18.263 19.000 0.107 0.000 0.820 178 A HN 0.791 nan 8.150 nan 0.000 0.451 179 F N 0.417 120.380 119.950 0.022 0.000 2.146 179 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 179 F C 2.539 178.254 175.800 -0.141 0.000 1.096 179 F CA 2.156 60.127 58.000 -0.048 0.000 1.275 179 F CB -0.355 38.572 39.000 -0.122 0.000 1.008 179 F HN 0.311 nan 8.300 nan 0.000 0.480 180 Q N 0.354 120.200 119.800 0.078 0.000 2.096 180 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 180 Q C 2.173 178.022 176.000 -0.252 0.000 0.982 180 Q CA 2.025 57.803 55.803 -0.042 0.000 0.850 180 Q CB -0.209 28.610 28.738 0.135 0.000 0.901 180 Q HN 0.465 nan 8.270 nan 0.000 0.422 181 K N 0.587 120.898 120.400 -0.149 0.000 1.991 181 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 181 K C 1.700 178.148 176.600 -0.254 0.000 1.049 181 K CA 1.644 57.837 56.287 -0.156 0.000 0.932 181 K CB -0.121 32.334 32.500 -0.075 0.000 0.717 181 K HN 0.167 nan 8.250 nan 0.000 0.441 182 D N 0.576 120.819 120.400 -0.262 0.000 2.178 182 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 182 D C 1.741 177.765 176.300 -0.460 0.000 0.980 182 D CA 1.267 55.107 54.000 -0.267 0.000 0.842 182 D CB -0.200 40.545 40.800 -0.090 0.000 0.948 182 D HN 0.265 nan 8.370 nan 0.000 0.472 183 A N 0.589 122.924 122.820 -0.808 0.000 2.016 183 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 183 A C 1.997 179.028 177.584 -0.921 0.000 1.162 183 A CA 0.885 52.311 52.037 -1.017 0.000 0.662 183 A CB -0.140 17.801 19.000 -1.765 0.000 0.812 183 A HN 0.094 nan 8.150 nan 0.000 0.450 184 K N -0.093 119.799 120.400 -0.846 0.000 1.984 184 K HA -0.005 4.315 4.320 -0.000 0.000 0.209 184 K C 2.397 178.844 176.600 -0.254 0.000 1.046 184 K CA 0.981 56.971 56.287 -0.495 0.000 0.934 184 K CB -0.449 31.870 32.500 -0.301 0.000 0.717 184 K HN 0.363 nan 8.250 nan 0.000 0.438 185 A N 2.520 125.198 122.820 -0.237 0.000 1.906 185 A HA -0.308 4.011 4.320 -0.000 0.000 0.222 185 A C 2.139 179.609 177.584 -0.189 0.000 1.282 185 A CA 2.209 54.142 52.037 -0.174 0.000 0.675 185 A CB -0.609 18.294 19.000 -0.162 0.000 0.838 185 A HN 0.180 nan 8.150 nan 0.000 0.469 186 K N -2.488 117.750 120.400 -0.270 0.000 2.217 186 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 186 K C 1.251 177.578 176.600 -0.455 0.000 1.051 186 K CA 1.584 57.637 56.287 -0.390 0.000 0.952 186 K CB -0.072 32.112 32.500 -0.527 0.000 0.736 186 K HN 0.691 nan 8.250 nan 0.000 0.453 187 Y N -0.312 119.906 120.300 -0.137 0.000 2.652 187 Y HA 0.157 4.706 4.550 -0.000 0.000 0.274 187 Y C 0.093 176.006 175.900 0.021 0.000 1.148 187 Y CA -0.648 57.436 58.100 -0.027 0.000 1.219 187 Y CB 0.054 38.543 38.460 0.048 0.000 1.337 187 Y HN -0.199 nan 8.280 nan 0.000 0.490 188 K N 2.779 123.266 120.400 0.145 0.000 2.326 188 K HA -0.225 4.095 4.320 -0.000 0.000 0.245 188 K C -0.016 176.670 176.600 0.145 0.000 1.229 188 K CA 1.589 57.967 56.287 0.151 0.000 1.238 188 K CB -0.611 31.920 32.500 0.051 0.000 0.730 188 K HN 0.591 nan 8.250 nan 0.000 0.524 189 D N 1.139 121.646 120.400 0.179 0.000 1.829 189 D HA -0.113 4.527 4.640 -0.000 0.000 0.456 189 D C 0.434 176.801 176.300 0.111 0.000 0.360 189 D CA 0.564 54.634 54.000 0.116 0.000 0.843 189 D CB -1.025 39.831 40.800 0.094 0.000 2.417 189 D HN 0.394 nan 8.370 nan 0.000 0.559 190 A N 0.996 123.904 122.820 0.147 0.000 2.238 190 A HA 0.087 4.407 4.320 -0.000 0.000 0.208 190 A C 0.673 178.314 177.584 0.095 0.000 1.177 190 A CA 0.146 52.247 52.037 0.107 0.000 0.804 190 A CB -0.453 18.625 19.000 0.131 0.000 0.823 190 A HN 0.391 nan 8.150 nan 0.000 0.482 191 W N 1.903 123.179 121.300 -0.041 0.000 2.351 191 W HA 0.432 5.092 4.660 -0.000 0.000 0.311 191 W C -3.007 173.463 176.519 -0.082 0.000 1.168 191 W CA -2.484 54.799 57.345 -0.103 0.000 1.200 191 W CB 1.225 30.640 29.460 -0.075 0.000 1.221 191 W HN 0.039 nan 8.180 nan 0.000 0.519 192 P HA 0.212 nan 4.420 nan 0.000 0.281 192 P C -0.546 176.193 177.300 -0.934 0.000 1.252 192 P CA -0.099 61.925 63.100 -1.792 0.000 0.778 192 P CB 0.929 31.813 31.700 -1.361 0.000 0.895 193 L N 2.809 123.488 121.223 -0.907 0.000 2.439 193 L HA 0.184 4.524 4.340 -0.000 0.000 0.269 193 L C 1.074 177.859 176.870 -0.141 0.000 1.179 193 L CA -0.027 54.624 54.840 -0.315 0.000 0.828 193 L CB 0.088 42.082 42.059 -0.109 0.000 1.106 193 L HN 0.221 nan 8.230 nan 0.000 0.467 194 K N 2.224 122.616 120.400 -0.012 0.000 2.234 194 K HA 0.609 4.929 4.320 -0.000 0.000 0.282 194 K C -0.476 176.241 176.600 0.194 0.000 1.039 194 K CA -0.374 55.956 56.287 0.071 0.000 0.928 194 K CB 1.330 33.841 32.500 0.019 0.000 1.039 194 K HN 0.674 nan 8.250 nan 0.000 0.470 195 A N 1.734 124.708 122.820 0.256 0.000 2.374 195 A HA 0.649 4.969 4.320 -0.000 0.000 0.317 195 A C -0.701 176.988 177.584 0.176 0.000 1.094 195 A CA -0.681 51.524 52.037 0.281 0.000 0.765 195 A CB 1.320 20.473 19.000 0.255 0.000 1.268 195 A HN 0.687 nan 8.150 nan 0.000 0.438 196 S N -0.102 115.711 115.700 0.189 0.000 2.570 196 S HA 0.768 5.238 4.470 -0.000 0.000 0.286 196 S C -1.094 173.617 174.600 0.184 0.000 1.099 196 S CA -0.658 57.620 58.200 0.130 0.000 0.913 196 S CB 1.523 64.758 63.200 0.060 0.000 1.085 196 S HN 0.969 nan 8.310 nan 0.000 0.480 197 V N 2.001 121.977 119.914 0.104 0.000 2.444 197 V HA 0.637 4.756 4.120 -0.000 0.000 0.294 197 V C -0.729 175.252 176.094 -0.188 0.000 1.022 197 V CA -0.549 61.770 62.300 0.032 0.000 0.850 197 V CB 1.426 33.315 31.823 0.110 0.000 0.992 197 V HN 0.858 nan 8.190 nan 0.000 0.426 198 V N 4.553 124.265 119.914 -0.336 0.000 2.680 198 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 198 V C -0.276 175.381 176.094 -0.727 0.000 1.052 198 V CA -0.698 61.312 62.300 -0.483 0.000 0.908 198 V CB 2.111 33.695 31.823 -0.399 0.000 1.001 198 V HN 0.927 nan 8.190 nan 0.000 0.431 199 N N 2.688 120.941 118.700 -0.745 0.000 2.410 199 N HA 0.463 5.202 4.740 -0.000 0.000 0.287 199 N C -1.704 173.476 175.510 -0.550 0.000 1.044 199 N CA -0.437 52.238 53.050 -0.626 0.000 0.881 199 N CB 1.404 39.594 38.487 -0.495 0.000 1.405 199 N HN 0.399 nan 8.380 nan 0.000 0.490 200 F N 2.663 122.426 119.950 -0.311 0.000 2.427 200 F HA 0.442 4.968 4.527 -0.000 0.000 0.352 200 F C 1.323 176.912 175.800 -0.352 0.000 1.100 200 F CA -0.325 57.444 58.000 -0.386 0.000 1.191 200 F CB 0.766 39.538 39.000 -0.381 0.000 1.128 200 F HN 0.271 nan 8.300 nan 0.000 0.533 201 R N 1.217 121.554 120.500 -0.272 0.000 3.112 201 R HA 0.705 5.045 4.340 -0.000 0.000 0.227 201 R C 0.939 177.068 176.300 -0.285 0.000 1.519 201 R CA -0.327 55.565 56.100 -0.346 0.000 1.051 201 R CB 0.318 30.198 30.300 -0.701 0.000 1.652 201 R HN 0.612 nan 8.270 nan 0.000 0.517 202 A N 0.737 123.419 122.820 -0.231 0.000 1.855 202 A HA -0.121 4.199 4.320 -0.000 0.000 0.213 202 A C 1.167 178.693 177.584 -0.097 0.000 1.195 202 A CA 1.886 53.848 52.037 -0.126 0.000 0.610 202 A CB -0.287 18.677 19.000 -0.059 0.000 0.837 202 A HN 0.767 nan 8.150 nan 0.000 0.444 203 D N -1.815 118.546 120.400 -0.065 0.000 2.407 203 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 203 D C 0.496 176.872 176.300 0.127 0.000 1.083 203 D CA 0.393 54.429 54.000 0.060 0.000 0.844 203 D CB -0.233 40.642 40.800 0.125 0.000 0.967 203 D HN 0.713 nan 8.370 nan 0.000 0.506 204 H N -1.765 117.279 119.070 -0.044 0.000 2.947 204 H HA 0.576 5.132 4.556 -0.000 0.000 0.290 204 H C -1.339 173.805 175.328 -0.307 0.000 1.430 204 H CA -0.589 55.408 56.048 -0.085 0.000 1.189 204 H CB 1.052 30.804 29.762 -0.017 0.000 1.875 204 H HN -0.250 nan 8.280 nan 0.000 0.568 205 T N 1.485 115.875 114.554 -0.273 0.000 2.881 205 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 205 T C -0.242 174.423 174.700 -0.057 0.000 1.000 205 T CA -0.758 61.100 62.100 -0.403 0.000 0.978 205 T CB 1.433 69.777 68.868 -0.873 0.000 0.997 205 T HN 0.360 nan 8.240 nan 0.000 0.443 206 R N 2.519 122.976 120.500 -0.072 0.000 2.407 206 R HA 0.617 4.957 4.340 -0.000 0.000 0.303 206 R C -0.520 175.764 176.300 -0.026 0.000 0.981 206 R CA -0.742 55.393 56.100 0.058 0.000 0.905 206 R CB 1.508 31.925 30.300 0.196 0.000 1.099 206 R HN 0.524 nan 8.270 nan 0.000 0.459 207 I N 2.902 123.510 120.570 0.063 0.000 2.336 207 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 207 I C -0.448 175.795 176.117 0.210 0.000 0.991 207 I CA -0.799 60.539 61.300 0.065 0.000 1.227 207 I CB 0.856 38.892 38.000 0.060 0.000 1.366 207 I HN 0.396 nan 8.210 nan 0.000 0.466 208 Y N 5.870 126.147 120.300 -0.039 0.000 2.623 208 Y HA 0.279 4.829 4.550 0.000 0.000 0.341 208 Y C 1.237 177.105 175.900 -0.054 0.000 1.292 208 Y CA -0.889 57.182 58.100 -0.048 0.000 1.840 208 Y CB -0.583 37.862 38.460 -0.025 0.000 1.865 208 Y HN 0.721 nan 8.280 nan 0.000 0.440 209 A N 2.174 125.038 122.820 0.074 0.000 1.848 209 A HA 0.004 4.323 4.320 -0.000 0.000 0.211 209 A C 2.064 179.630 177.584 -0.030 0.000 1.225 209 A CA 1.517 53.566 52.037 0.020 0.000 0.637 209 A CB -1.165 17.841 19.000 0.011 0.000 0.867 209 A HN 0.648 nan 8.150 nan 0.000 0.463 210 G N -2.373 106.379 108.800 -0.080 0.000 2.803 210 G HA2 0.498 4.458 3.960 -0.000 0.000 0.177 210 G HA3 0.498 4.458 3.960 -0.000 0.000 0.177 210 G C 1.001 175.696 174.900 -0.340 0.000 1.629 210 G CA 0.332 45.349 45.100 -0.140 0.000 1.077 210 G HN 2.042 nan 8.290 nan 0.000 0.556 211 G N -1.895 106.441 108.800 -0.772 0.000 2.750 211 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.228 211 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.228 211 G C 0.526 174.880 174.900 -0.911 0.000 1.367 211 G CA 0.750 44.978 45.100 -1.453 0.000 0.871 211 G HN 1.235 nan 8.290 nan 0.000 0.560 212 Y N 0.890 120.788 120.300 -0.671 0.000 2.053 212 Y HA 0.004 4.554 4.550 -0.001 0.000 0.277 212 Y C 3.163 179.001 175.900 -0.104 0.000 1.159 212 Y CA 3.886 61.910 58.100 -0.126 0.000 1.125 212 Y CB -0.822 37.614 38.460 -0.039 0.000 0.969 212 Y HN 0.999 nan 8.280 nan 0.000 0.492 213 A N -0.038 122.744 122.820 -0.064 0.000 1.877 213 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 213 A C 2.518 179.987 177.584 -0.191 0.000 1.186 213 A CA 1.753 53.697 52.037 -0.155 0.000 0.620 213 A CB -1.771 17.284 19.000 0.092 0.000 0.822 213 A HN 0.616 nan 8.150 nan 0.000 0.443 214 G N -0.308 108.417 108.800 -0.126 0.000 2.469 214 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 214 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 214 G C 1.402 176.252 174.900 -0.082 0.000 1.150 214 G CA 1.136 46.178 45.100 -0.096 0.000 0.763 214 G HN 0.531 nan 8.290 nan 0.000 0.561 215 E N 0.353 120.501 120.200 -0.087 0.000 2.072 215 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 215 E C 2.652 179.226 176.600 -0.043 0.000 0.985 215 E CA 0.655 57.040 56.400 -0.024 0.000 0.801 215 E CB -0.191 29.532 29.700 0.039 0.000 0.750 215 E HN 0.546 nan 8.360 nan 0.000 0.452 216 I N 0.893 121.383 120.570 -0.133 0.000 2.233 216 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 216 I C 2.543 178.595 176.117 -0.109 0.000 1.093 216 I CA 0.670 61.907 61.300 -0.105 0.000 1.380 216 I CB -0.247 37.592 38.000 -0.269 0.000 1.067 216 I HN 0.019 nan 8.210 nan 0.000 0.413 217 L N 1.336 122.451 121.223 -0.180 0.000 2.079 217 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 217 L C 2.153 179.093 176.870 0.117 0.000 1.081 217 L CA 1.909 56.667 54.840 -0.136 0.000 0.752 217 L CB -0.715 41.181 42.059 -0.272 0.000 0.896 217 L HN 0.525 nan 8.230 nan 0.000 0.433 218 N N -2.486 116.255 118.700 0.067 0.000 2.424 218 N HA -0.129 4.611 4.740 -0.000 0.000 0.178 218 N C 1.215 176.779 175.510 0.090 0.000 1.060 218 N CA 0.490 53.598 53.050 0.097 0.000 0.901 218 N CB -0.265 38.256 38.487 0.057 0.000 0.979 218 N HN 0.066 nan 8.380 nan 0.000 0.451 219 D N 0.753 121.202 120.400 0.082 0.000 2.123 219 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 219 D C 1.229 177.592 176.300 0.106 0.000 0.992 219 D CA 0.947 55.006 54.000 0.099 0.000 0.833 219 D CB -0.100 40.793 40.800 0.155 0.000 0.954 219 D HN 0.340 nan 8.370 nan 0.000 0.455 220 L N -0.991 120.312 121.223 0.133 0.000 2.627 220 L HA 0.230 4.570 4.340 -0.000 0.000 0.232 220 L C 1.563 178.647 176.870 0.357 0.000 1.150 220 L CA 0.316 55.287 54.840 0.219 0.000 0.917 220 L CB -0.054 42.051 42.059 0.076 0.000 1.104 220 L HN 0.147 nan 8.230 nan 0.000 0.445 221 G N -0.637 108.292 108.800 0.214 0.000 2.176 221 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.253 221 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.253 221 G C 0.270 175.063 174.900 -0.178 0.000 0.979 221 G CA -0.400 44.741 45.100 0.068 0.000 0.641 221 G HN 0.203 nan 8.290 nan 0.000 0.530 222 F N 1.323 121.230 119.950 -0.071 0.000 2.545 222 F HA 0.502 5.029 4.527 -0.000 0.000 0.348 222 F C 1.252 176.963 175.800 -0.147 0.000 1.163 222 F CA 0.293 58.194 58.000 -0.164 0.000 1.331 222 F CB 0.646 39.636 39.000 -0.017 0.000 1.138 222 F HN -0.121 nan 8.300 nan 0.000 0.602 223 K N 1.771 122.186 120.400 0.025 0.000 2.316 223 K HA 0.655 4.975 4.320 -0.000 0.000 0.234 223 K C -0.606 176.022 176.600 0.046 0.000 1.054 223 K CA -1.009 55.275 56.287 -0.004 0.000 0.879 223 K CB 1.843 34.292 32.500 -0.085 0.000 1.252 223 K HN 0.572 nan 8.250 nan 0.000 0.471 224 R N 0.383 120.896 120.500 0.022 0.000 2.888 224 R HA 0.256 4.596 4.340 -0.000 0.000 0.266 224 R C -0.465 175.842 176.300 0.012 0.000 1.020 224 R CA -1.058 55.060 56.100 0.031 0.000 0.963 224 R CB 1.010 31.329 30.300 0.032 0.000 1.197 224 R HN 0.738 nan 8.270 nan 0.000 0.481 225 N N 0.639 119.348 118.700 0.015 0.000 2.492 225 N HA -0.029 4.711 4.740 -0.000 0.000 0.260 225 N C 0.011 175.525 175.510 0.007 0.000 1.215 225 N CA -0.403 52.651 53.050 0.006 0.000 0.923 225 N CB 0.699 39.190 38.487 0.007 0.000 1.092 225 N HN 0.394 nan 8.380 nan 0.000 0.448 226 K N 1.404 121.804 120.400 0.001 0.000 2.128 226 K HA -0.309 4.010 4.320 -0.000 0.000 0.220 226 K C 0.858 177.462 176.600 0.007 0.000 1.049 226 K CA 2.420 58.709 56.287 0.002 0.000 0.948 226 K CB -0.774 31.726 32.500 -0.000 0.000 0.742 226 K HN 0.614 nan 8.250 nan 0.000 0.465 227 D N -0.368 120.038 120.400 0.011 0.000 2.123 227 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 227 D C 1.785 178.097 176.300 0.019 0.000 0.976 227 D CA 0.591 54.600 54.000 0.015 0.000 0.831 227 D CB -0.256 40.555 40.800 0.018 0.000 0.974 227 D HN 0.082 nan 8.370 nan 0.000 0.469 228 L N 0.690 121.926 121.223 0.022 0.000 2.046 228 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 228 L C 2.066 178.948 176.870 0.021 0.000 1.077 228 L CA 1.697 56.552 54.840 0.026 0.000 0.747 228 L CB -0.615 41.463 42.059 0.031 0.000 0.896 228 L HN -0.108 nan 8.230 nan 0.000 0.432 229 Q N -0.078 119.733 119.800 0.017 0.000 2.170 229 Q HA -0.239 4.101 4.340 -0.000 0.000 0.203 229 Q C 2.279 178.286 176.000 0.012 0.000 0.976 229 Q CA 1.786 57.597 55.803 0.013 0.000 0.858 229 Q CB -0.244 28.498 28.738 0.008 0.000 0.907 229 Q HN 0.524 nan 8.270 nan 0.000 0.433 230 K N -0.902 119.505 120.400 0.012 0.000 2.103 230 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 230 K C 1.877 178.485 176.600 0.014 0.000 1.052 230 K CA 0.981 57.275 56.287 0.011 0.000 0.945 230 K CB 0.170 32.676 32.500 0.011 0.000 0.722 230 K HN 0.189 nan 8.250 nan 0.000 0.443 231 Q N 0.278 120.088 119.800 0.016 0.000 2.084 231 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 231 Q C 2.190 178.199 176.000 0.015 0.000 0.978 231 Q CA 1.215 57.028 55.803 0.017 0.000 0.844 231 Q CB -0.239 28.511 28.738 0.021 0.000 0.898 231 Q HN 0.186 nan 8.270 nan 0.000 0.426 232 V N 1.719 121.642 119.914 0.015 0.000 2.307 232 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 232 V C 1.754 177.859 176.094 0.018 0.000 1.045 232 V CA 1.842 64.151 62.300 0.015 0.000 1.024 232 V CB -0.599 31.232 31.823 0.014 0.000 0.651 232 V HN 0.219 nan 8.190 nan 0.000 0.449 233 D N 0.786 121.196 120.400 0.016 0.000 2.133 233 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 233 D C 1.864 178.174 176.300 0.016 0.000 0.997 233 D CA 1.372 55.381 54.000 0.015 0.000 0.840 233 D CB -0.482 40.325 40.800 0.012 0.000 0.947 233 D HN 0.389 nan 8.370 nan 0.000 0.452 234 N N -0.284 118.425 118.700 0.015 0.000 2.550 234 N HA 0.027 4.767 4.740 -0.000 0.000 0.186 234 N C 1.296 176.816 175.510 0.017 0.000 1.110 234 N CA 1.117 54.176 53.050 0.014 0.000 0.912 234 N CB 0.548 39.043 38.487 0.013 0.000 0.968 234 N HN 0.332 nan 8.380 nan 0.000 0.448 235 G N 0.039 108.851 108.800 0.021 0.000 2.138 235 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.193 235 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.193 235 G C -0.164 174.751 174.900 0.025 0.000 0.998 235 G CA -0.377 44.739 45.100 0.028 0.000 0.668 235 G HN 0.216 nan 8.290 nan 0.000 0.516 236 K N 0.782 121.192 120.400 0.015 0.000 2.270 236 K HA 0.549 4.869 4.320 -0.000 0.000 0.276 236 K C 0.673 177.267 176.600 -0.011 0.000 1.023 236 K CA -0.187 56.102 56.287 0.005 0.000 0.955 236 K CB 0.944 33.446 32.500 0.004 0.000 0.975 236 K HN 0.072 nan 8.250 nan 0.000 0.471 237 D N 1.076 121.456 120.400 -0.034 0.000 2.490 237 D HA 0.125 4.764 4.640 -0.000 0.000 0.244 237 D C -0.073 176.153 176.300 -0.124 0.000 0.979 237 D CA 0.698 54.636 54.000 -0.104 0.000 0.924 237 D CB 0.422 41.147 40.800 -0.124 0.000 1.075 237 D HN 0.240 nan 8.370 nan 0.000 0.488 238 I N 1.320 121.833 120.570 -0.094 0.000 2.436 238 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 238 I C -0.533 175.575 176.117 -0.015 0.000 1.010 238 I CA -0.421 60.838 61.300 -0.067 0.000 1.098 238 I CB 2.447 40.369 38.000 -0.131 0.000 1.266 238 I HN -0.201 nan 8.210 nan 0.000 0.434 239 I N 5.137 125.724 120.570 0.030 0.000 2.412 239 I HA 0.443 4.613 4.170 -0.000 0.000 0.296 239 I C -0.334 175.808 176.117 0.041 0.000 0.987 239 I CA -0.851 60.468 61.300 0.031 0.000 1.180 239 I CB 1.552 39.579 38.000 0.045 0.000 1.340 239 I HN 0.470 nan 8.210 nan 0.000 0.455 240 Q N 5.724 125.528 119.800 0.007 0.000 2.290 240 Q HA 0.593 4.933 4.340 -0.000 0.000 0.259 240 Q C -1.439 174.596 176.000 0.059 0.000 0.941 240 Q CA -0.246 55.543 55.803 -0.023 0.000 0.912 240 Q CB 1.523 30.162 28.738 -0.165 0.000 1.244 240 Q HN 0.535 nan 8.270 nan 0.000 0.441 241 L N 3.462 124.772 121.223 0.144 0.000 2.342 241 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 241 L C 0.023 177.127 176.870 0.390 0.000 0.997 241 L CA -0.545 54.449 54.840 0.256 0.000 0.838 241 L CB 1.637 43.898 42.059 0.336 0.000 1.224 241 L HN 0.747 nan 8.230 nan 0.000 0.416 242 T N -2.323 112.426 114.554 0.325 0.000 3.269 242 T HA 0.269 4.619 4.350 -0.000 0.000 0.269 242 T C 0.145 175.018 174.700 0.288 0.000 0.993 242 T CA -0.511 61.793 62.100 0.339 0.000 0.909 242 T CB -0.232 68.750 68.868 0.190 0.000 1.115 242 T HN 0.496 nan 8.240 nan 0.000 0.543 243 S N -0.187 115.695 115.700 0.302 0.000 2.652 243 S HA 0.425 4.895 4.470 -0.000 0.000 0.273 243 S C 0.063 174.519 174.600 -0.240 0.000 1.172 243 S CA -1.189 57.024 58.200 0.020 0.000 1.009 243 S CB 1.694 64.922 63.200 0.046 0.000 1.094 243 S HN 0.147 nan 8.310 nan 0.000 0.471 244 K N 1.437 121.495 120.400 -0.570 0.000 2.519 244 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 244 K C 1.545 177.982 176.600 -0.271 0.000 1.041 244 K CA 0.940 56.801 56.287 -0.711 0.000 0.954 244 K CB 0.008 32.100 32.500 -0.679 0.000 0.774 244 K HN 0.740 nan 8.250 nan 0.000 0.480 245 E N 0.019 120.129 120.200 -0.151 0.000 2.208 245 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 245 E C 0.822 177.421 176.600 -0.002 0.000 0.988 245 E CA 0.852 57.217 56.400 -0.057 0.000 0.828 245 E CB 0.291 29.970 29.700 -0.035 0.000 0.763 245 E HN 0.152 nan 8.360 nan 0.000 0.478 246 S N 0.005 115.728 115.700 0.037 0.000 2.575 246 S HA 0.063 4.533 4.470 -0.000 0.000 0.215 246 S C 1.499 176.182 174.600 0.138 0.000 0.966 246 S CA -0.163 58.093 58.200 0.095 0.000 0.911 246 S CB 0.074 63.354 63.200 0.132 0.000 0.780 246 S HN 0.162 nan 8.310 nan 0.000 0.514 247 I N 2.574 123.234 120.570 0.150 0.000 2.194 247 I HA -0.141 4.029 4.170 -0.000 0.000 0.246 247 I C -0.927 175.267 176.117 0.129 0.000 1.093 247 I CA 1.197 62.622 61.300 0.208 0.000 1.355 247 I CB -1.205 36.942 38.000 0.245 0.000 1.046 247 I HN 0.171 nan 8.210 nan 0.000 0.413 248 P HA -0.149 nan 4.420 nan 0.000 0.219 248 P C 0.722 178.047 177.300 0.042 0.000 1.144 248 P CA 0.875 63.999 63.100 0.041 0.000 0.806 248 P CB -0.037 31.679 31.700 0.027 0.000 0.771 252 A N 1.685 124.477 122.820 -0.047 0.000 2.588 252 A HA 0.505 4.825 4.320 -0.000 0.000 0.290 252 A C -0.348 177.217 177.584 -0.031 0.000 1.136 252 A CA -0.511 51.517 52.037 -0.014 0.000 0.681 252 A CB 0.712 19.729 19.000 0.028 0.000 1.282 252 A HN 0.532 nan 8.150 nan 0.000 0.421 253 D N -0.320 120.089 120.400 0.014 0.000 2.183 253 D HA 0.055 4.695 4.640 -0.000 0.000 0.203 253 D C 0.268 176.595 176.300 0.044 0.000 0.969 253 D CA 1.968 55.982 54.000 0.023 0.000 0.842 253 D CB -0.014 40.810 40.800 0.039 0.000 0.957 253 D HN 0.598 nan 8.370 nan 0.000 0.484 254 H N -1.256 117.783 119.070 -0.050 0.000 2.771 254 H HA 0.522 5.078 4.556 -0.000 0.000 0.361 254 H C -1.188 173.962 175.328 -0.297 0.000 1.108 254 H CA -0.590 55.346 56.048 -0.187 0.000 1.201 254 H CB 1.479 31.133 29.762 -0.180 0.000 1.681 254 H HN -0.243 nan 8.280 nan 0.000 0.534 255 I N 4.607 124.783 120.570 -0.656 0.000 2.474 255 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 255 I C -1.036 174.745 176.117 -0.559 0.000 1.005 255 I CA -0.653 60.396 61.300 -0.418 0.000 1.113 255 I CB 1.453 39.263 38.000 -0.316 0.000 1.289 255 I HN 0.443 nan 8.210 nan 0.000 0.436 256 F N 5.183 125.080 119.950 -0.089 0.000 2.427 256 F HA 0.434 4.961 4.527 -0.000 0.000 0.348 256 F C -0.122 175.477 175.800 -0.335 0.000 1.125 256 F CA -0.907 56.971 58.000 -0.203 0.000 0.989 256 F CB 1.601 40.434 39.000 -0.278 0.000 1.165 256 F HN -0.022 nan 8.300 nan 0.000 0.442 257 V N 4.732 124.541 119.914 -0.176 0.000 2.333 257 V HA 0.282 4.402 4.120 -0.000 0.000 0.274 257 V C -0.101 175.789 176.094 -0.340 0.000 1.028 257 V CA -0.822 61.328 62.300 -0.248 0.000 0.851 257 V CB 1.080 32.848 31.823 -0.092 0.000 1.000 257 V HN 0.475 nan 8.190 nan 0.000 0.456 258 V N 5.366 125.018 119.914 -0.436 0.000 2.408 258 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 258 V C 0.388 176.336 176.094 -0.243 0.000 1.047 258 V CA -0.697 61.360 62.300 -0.405 0.000 0.937 258 V CB 1.158 32.739 31.823 -0.403 0.000 0.999 258 V HN 0.734 nan 8.190 nan 0.000 0.472 259 K N 3.668 123.970 120.400 -0.164 0.000 2.316 259 K HA 0.329 4.649 4.320 -0.000 0.000 0.289 259 K C 0.557 177.130 176.600 -0.045 0.000 1.070 259 K CA 0.335 56.572 56.287 -0.083 0.000 0.928 259 K CB 0.609 33.076 32.500 -0.055 0.000 1.039 259 K HN 0.749 nan 8.250 nan 0.000 0.480 260 S N 1.874 117.553 115.700 -0.035 0.000 2.589 260 S HA -0.110 4.360 4.470 -0.000 0.000 0.256 260 S C -0.017 174.592 174.600 0.015 0.000 1.383 260 S CA -0.307 57.891 58.200 -0.003 0.000 0.983 260 S CB 0.176 63.367 63.200 -0.015 0.000 0.908 260 S HN 0.625 nan 8.310 nan 0.000 0.572 261 D N 1.634 122.057 120.400 0.038 0.000 2.479 261 D HA 0.090 4.730 4.640 -0.000 0.000 0.257 261 D C -1.373 174.947 176.300 0.033 0.000 1.230 261 D CA -1.296 52.736 54.000 0.054 0.000 0.912 261 D CB 0.573 41.418 40.800 0.075 0.000 1.130 261 D HN 0.073 nan 8.370 nan 0.000 0.515 262 P HA -0.133 nan 4.420 nan 0.000 0.213 262 P C -0.239 177.071 177.300 0.017 0.000 1.176 262 P CA 1.109 64.220 63.100 0.018 0.000 0.919 262 P CB -0.023 31.690 31.700 0.022 0.000 0.791 263 N N 0.102 118.817 118.700 0.025 0.000 2.589 263 N HA 0.471 5.211 4.740 -0.000 0.000 0.232 263 N C -0.762 174.765 175.510 0.029 0.000 1.015 263 N CA -0.450 52.613 53.050 0.023 0.000 0.931 263 N CB 1.246 39.746 38.487 0.022 0.000 1.150 263 N HN 0.011 nan 8.380 nan 0.000 0.512 264 A N 2.122 124.956 122.820 0.024 0.000 2.569 264 A HA 0.430 4.750 4.320 -0.000 0.000 0.290 264 A C -0.442 177.153 177.584 0.018 0.000 1.136 264 A CA -1.005 51.048 52.037 0.028 0.000 0.710 264 A CB 1.416 20.438 19.000 0.036 0.000 1.303 264 A HN 0.659 nan 8.150 nan 0.000 0.413 265 K N 0.134 120.546 120.400 0.020 0.000 2.319 265 K HA 0.246 4.566 4.320 -0.000 0.000 0.265 265 K C -0.191 176.415 176.600 0.010 0.000 1.000 265 K CA 0.935 57.231 56.287 0.015 0.000 0.943 265 K CB 0.137 32.648 32.500 0.017 0.000 0.950 265 K HN 1.027 nan 8.250 nan 0.000 0.485 266 D N -0.326 120.077 120.400 0.004 0.000 2.955 266 D HA -0.288 4.352 4.640 -0.000 0.000 0.226 266 D C 0.594 176.886 176.300 -0.013 0.000 1.178 266 D CA 1.266 55.264 54.000 -0.003 0.000 0.808 266 D CB -1.231 39.570 40.800 0.001 0.000 1.099 266 D HN 0.651 nan 8.370 nan 0.000 0.421 267 A N -0.272 122.541 122.820 -0.011 0.000 2.119 267 A HA 0.352 4.672 4.320 -0.000 0.000 0.217 267 A C 2.597 180.162 177.584 -0.031 0.000 1.153 267 A CA 1.779 53.804 52.037 -0.020 0.000 0.692 267 A CB -0.590 18.404 19.000 -0.010 0.000 0.799 267 A HN 0.856 nan 8.150 nan 0.000 0.458 268 A N 0.297 123.101 122.820 -0.026 0.000 1.858 268 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 268 A C 1.900 179.458 177.584 -0.043 0.000 1.190 268 A CA 1.607 53.626 52.037 -0.031 0.000 0.617 268 A CB -0.541 18.446 19.000 -0.021 0.000 0.827 268 A HN 0.390 nan 8.150 nan 0.000 0.443 269 L N -0.006 121.193 121.223 -0.040 0.000 2.187 269 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 269 L C 2.548 179.369 176.870 -0.082 0.000 1.100 269 L CA 1.257 56.068 54.840 -0.049 0.000 0.765 269 L CB -1.778 40.259 42.059 -0.035 0.000 0.904 269 L HN 0.236 nan 8.230 nan 0.000 0.437 270 V N -0.008 119.855 119.914 -0.085 0.000 2.307 270 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 270 V C 2.526 178.537 176.094 -0.139 0.000 1.045 270 V CA 1.505 63.739 62.300 -0.110 0.000 1.024 270 V CB -0.457 31.319 31.823 -0.080 0.000 0.651 270 V HN 0.414 nan 8.190 nan 0.000 0.449 271 K N -0.350 119.981 120.400 -0.115 0.000 2.288 271 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 271 K C 2.219 178.723 176.600 -0.161 0.000 1.048 271 K CA 0.600 56.803 56.287 -0.140 0.000 0.956 271 K CB -0.073 32.369 32.500 -0.096 0.000 0.746 271 K HN 0.328 nan 8.250 nan 0.000 0.461 272 K N 0.385 120.709 120.400 -0.126 0.000 2.062 272 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 272 K C 1.780 178.302 176.600 -0.129 0.000 1.051 272 K CA 1.309 57.532 56.287 -0.106 0.000 0.941 272 K CB 0.159 32.620 32.500 -0.065 0.000 0.719 272 K HN 0.026 nan 8.250 nan 0.000 0.440 273 T N 0.708 115.161 114.554 -0.169 0.000 2.857 273 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 273 T C 1.607 176.031 174.700 -0.460 0.000 1.048 273 T CA 1.100 63.077 62.100 -0.205 0.000 1.139 273 T CB -0.039 68.676 68.868 -0.255 0.000 0.874 273 T HN 0.396 nan 8.240 nan 0.000 0.455 274 E N 0.886 120.678 120.200 -0.679 0.000 2.085 274 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 274 E C 2.361 178.516 176.600 -0.741 0.000 0.994 274 E CA 1.312 56.998 56.400 -1.190 0.000 0.801 274 E CB -0.183 28.999 29.700 -0.864 0.000 0.743 274 E HN 0.321 nan 8.360 nan 0.000 0.453 275 S N -0.091 115.365 115.700 -0.406 0.000 2.382 275 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 275 S C 1.767 176.259 174.600 -0.180 0.000 1.027 275 S CA 1.091 59.137 58.200 -0.256 0.000 0.991 275 S CB -0.187 62.914 63.200 -0.165 0.000 0.823 275 S HN 0.309 nan 8.310 nan 0.000 0.469 276 E N -1.181 118.962 120.200 -0.095 0.000 2.204 276 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 276 E C 1.233 177.851 176.600 0.031 0.000 0.989 276 E CA 0.994 57.408 56.400 0.023 0.000 0.824 276 E CB -0.009 29.787 29.700 0.159 0.000 0.756 276 E HN 0.664 nan 8.360 nan 0.000 0.477 277 W N -0.420 120.658 121.300 -0.370 0.000 2.735 277 W HA 0.014 4.674 4.660 -0.000 0.000 0.264 277 W C 2.442 178.670 176.519 -0.485 0.000 1.233 277 W CA 0.972 58.121 57.345 -0.328 0.000 1.408 277 W CB -0.442 28.847 29.460 -0.285 0.000 1.038 277 W HN 0.009 nan 8.180 nan 0.000 0.603 278 T N -3.295 110.905 114.554 -0.590 0.000 2.995 278 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 278 T C 1.621 176.207 174.700 -0.190 0.000 1.091 278 T CA 1.463 63.048 62.100 -0.858 0.000 1.128 278 T CB -0.434 67.972 68.868 -0.769 0.000 0.891 278 T HN -0.104 nan 8.240 nan 0.000 0.492 279 S N 1.816 117.440 115.700 -0.127 0.000 2.489 279 S HA 0.114 4.584 4.470 -0.000 0.000 0.228 279 S C 1.259 175.863 174.600 0.007 0.000 0.995 279 S CA 0.304 58.483 58.200 -0.035 0.000 0.934 279 S CB -0.257 62.907 63.200 -0.060 0.000 0.771 279 S HN 0.843 nan 8.310 nan 0.000 0.522 280 S N 2.539 118.246 115.700 0.011 0.000 2.576 280 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 280 S C 1.265 175.918 174.600 0.089 0.000 1.339 280 S CA -0.755 57.452 58.200 0.011 0.000 1.039 280 S CB 0.784 63.950 63.200 -0.056 0.000 0.902 280 S HN 0.298 nan 8.310 nan 0.000 0.516 281 K N 2.240 122.662 120.400 0.038 0.000 2.280 281 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 281 K C 0.822 177.453 176.600 0.052 0.000 1.047 281 K CA 1.423 57.734 56.287 0.041 0.000 0.942 281 K CB -0.561 31.945 32.500 0.010 0.000 0.739 281 K HN 0.763 nan 8.250 nan 0.000 0.457 282 E N 0.235 120.473 120.200 0.064 0.000 2.140 282 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 282 E C 1.740 178.413 176.600 0.121 0.000 0.973 282 E CA 0.513 56.952 56.400 0.065 0.000 0.829 282 E CB -0.429 29.297 29.700 0.043 0.000 0.781 282 E HN 0.408 nan 8.360 nan 0.000 0.466 283 W N 2.623 123.936 121.300 0.022 0.000 2.358 283 W HA -0.135 4.525 4.660 -0.000 0.000 0.303 283 W C 1.089 177.625 176.519 0.030 0.000 1.208 283 W CA 1.291 58.673 57.345 0.060 0.000 1.274 283 W CB -0.022 29.503 29.460 0.108 0.000 1.138 283 W HN -0.007 nan 8.180 nan 0.000 0.515 284 K N 0.239 120.723 120.400 0.140 0.000 2.211 284 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 284 K C 1.723 178.282 176.600 -0.068 0.000 1.050 284 K CA 1.247 57.545 56.287 0.018 0.000 0.945 284 K CB -0.615 31.941 32.500 0.094 0.000 0.732 284 K HN 0.318 nan 8.250 nan 0.000 0.451 285 N N 0.898 119.569 118.700 -0.049 0.000 2.494 285 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 285 N C 0.043 175.493 175.510 -0.100 0.000 1.076 285 N CA -0.146 52.870 53.050 -0.057 0.000 0.908 285 N CB 0.202 38.674 38.487 -0.025 0.000 0.967 285 N HN 0.041 nan 8.380 nan 0.000 0.449 286 L N 1.298 122.416 121.223 -0.175 0.000 2.483 286 L HA -0.014 4.326 4.340 -0.000 0.000 0.276 286 L C 1.096 177.849 176.870 -0.195 0.000 1.213 286 L CA -0.429 54.285 54.840 -0.210 0.000 0.843 286 L CB 0.553 42.399 42.059 -0.356 0.000 1.107 286 L HN 0.040 nan 8.230 nan 0.000 0.487 287 D N 1.575 121.887 120.400 -0.146 0.000 2.117 287 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 287 D C 1.932 178.149 176.300 -0.139 0.000 0.987 287 D CA 1.701 55.634 54.000 -0.112 0.000 0.829 287 D CB 0.034 40.790 40.800 -0.074 0.000 0.961 287 D HN 0.694 nan 8.370 nan 0.000 0.460 288 A N 0.211 122.910 122.820 -0.201 0.000 1.929 288 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 288 A C 2.377 179.787 177.584 -0.289 0.000 1.176 288 A CA 0.779 52.667 52.037 -0.248 0.000 0.628 288 A CB -0.581 18.217 19.000 -0.336 0.000 0.816 288 A HN 0.129 nan 8.150 nan 0.000 0.444 289 V N 0.528 120.219 119.914 -0.371 0.000 2.261 289 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 289 V C 2.435 178.416 176.094 -0.190 0.000 1.047 289 V CA 2.420 64.503 62.300 -0.362 0.000 1.015 289 V CB -0.745 30.712 31.823 -0.610 0.000 0.642 289 V HN 0.579 nan 8.190 nan 0.000 0.446 290 K N 0.440 120.744 120.400 -0.160 0.000 2.063 290 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 290 K C 1.424 177.986 176.600 -0.062 0.000 1.048 290 K CA 1.802 58.037 56.287 -0.088 0.000 0.928 290 K CB -0.312 32.144 32.500 -0.073 0.000 0.713 290 K HN 0.349 nan 8.250 nan 0.000 0.442 291 N N 1.107 119.765 118.700 -0.070 0.000 2.362 291 N HA -0.021 4.719 4.740 -0.000 0.000 0.211 291 N C -0.628 174.869 175.510 -0.023 0.000 1.170 291 N CA 0.050 53.080 53.050 -0.033 0.000 0.828 291 N CB -0.064 38.413 38.487 -0.016 0.000 1.034 291 N HN 0.123 nan 8.380 nan 0.000 0.475 292 N N 0.734 119.407 118.700 -0.044 0.000 2.725 292 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 292 N C -0.923 174.570 175.510 -0.028 0.000 1.031 292 N CA 0.473 53.507 53.050 -0.028 0.000 0.720 292 N CB -0.669 37.822 38.487 0.007 0.000 0.930 292 N HN 0.208 nan 8.380 nan 0.000 0.543 293 Q N -0.478 119.247 119.800 -0.125 0.000 2.233 293 Q HA 0.314 4.654 4.340 -0.000 0.000 0.340 293 Q C -0.781 174.718 176.000 -0.834 0.000 0.899 293 Q CA -0.127 55.547 55.803 -0.215 0.000 1.139 293 Q CB 0.764 29.469 28.738 -0.056 0.000 1.273 293 Q HN 0.248 nan 8.270 nan 0.000 0.431 294 V N 0.387 119.991 119.914 -0.518 0.000 2.448 294 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 294 V C 0.285 176.226 176.094 -0.255 0.000 1.025 294 V CA -0.578 61.419 62.300 -0.505 0.000 0.859 294 V CB 1.971 33.672 31.823 -0.204 0.000 0.988 294 V HN 0.117 nan 8.190 nan 0.000 0.431 295 S N 2.893 118.458 115.700 -0.226 0.000 2.617 295 S HA 0.645 5.115 4.470 -0.000 0.000 0.283 295 S C -0.671 173.912 174.600 -0.028 0.000 1.189 295 S CA -0.455 57.751 58.200 0.010 0.000 1.036 295 S CB 1.653 64.957 63.200 0.174 0.000 1.014 295 S HN 0.879 nan 8.310 nan 0.000 0.522 296 D N -0.202 120.197 120.400 -0.002 0.000 2.531 296 D HA 0.388 5.028 4.640 -0.000 0.000 0.244 296 D C -1.107 175.164 176.300 -0.048 0.000 1.090 296 D CA -0.221 53.766 54.000 -0.021 0.000 0.989 296 D CB 1.114 41.924 40.800 0.017 0.000 1.433 296 D HN 0.436 nan 8.370 nan 0.000 0.492 297 D N 0.317 120.679 120.400 -0.063 0.000 2.772 297 D HA -0.183 4.456 4.640 -0.000 0.000 0.233 297 D C -0.396 175.841 176.300 -0.104 0.000 1.143 297 D CA 0.595 54.558 54.000 -0.062 0.000 0.700 297 D CB -1.185 39.604 40.800 -0.018 0.000 1.076 297 D HN 0.298 nan 8.370 nan 0.000 0.430 298 L N 0.715 121.798 121.223 -0.235 0.000 2.331 298 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 298 L C 1.017 177.734 176.870 -0.254 0.000 1.106 298 L CA -0.432 54.172 54.840 -0.395 0.000 0.824 298 L CB 0.714 42.140 42.059 -1.056 0.000 1.142 298 L HN -0.118 nan 8.230 nan 0.000 0.443 299 D N 2.850 123.217 120.400 -0.056 0.000 2.363 299 D HA -0.056 4.584 4.640 -0.000 0.000 0.263 299 D C 1.224 177.586 176.300 0.104 0.000 1.258 299 D CA -0.039 53.985 54.000 0.039 0.000 0.907 299 D CB 0.944 41.787 40.800 0.072 0.000 1.107 299 D HN 0.653 nan 8.370 nan 0.000 0.495 300 E N 3.703 123.939 120.200 0.060 0.000 2.204 300 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 300 E C 1.675 178.321 176.600 0.078 0.000 0.990 300 E CA 0.779 57.246 56.400 0.111 0.000 0.821 300 E CB -0.158 29.596 29.700 0.089 0.000 0.750 300 E HN 0.583 nan 8.360 nan 0.000 0.477 301 I N 1.426 121.991 120.570 -0.008 0.000 2.179 301 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 301 I C 2.299 178.267 176.117 -0.247 0.000 1.088 301 I CA 1.637 62.815 61.300 -0.203 0.000 1.357 301 I CB -0.379 37.421 38.000 -0.334 0.000 1.051 301 I HN 0.177 nan 8.210 nan 0.000 0.409 302 T N -0.868 113.614 114.554 -0.121 0.000 2.777 302 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 302 T C 1.217 175.883 174.700 -0.056 0.000 1.040 302 T CA 1.338 63.359 62.100 -0.131 0.000 1.141 302 T CB -0.273 68.585 68.868 -0.018 0.000 0.868 302 T HN 0.361 nan 8.240 nan 0.000 0.444 303 W N 1.042 122.305 121.300 -0.061 0.000 3.003 303 W HA 0.313 4.973 4.660 -0.000 0.000 0.257 303 W C 1.939 178.530 176.519 0.120 0.000 1.308 303 W CA -0.106 57.271 57.345 0.053 0.000 1.529 303 W CB -0.038 29.443 29.460 0.034 0.000 1.115 303 W HN 0.261 nan 8.180 nan 0.000 0.659 304 N N -2.244 116.535 118.700 0.132 0.000 2.340 304 N HA 0.001 4.741 4.740 -0.000 0.000 0.287 304 N C 1.293 176.709 175.510 -0.157 0.000 0.834 304 N CA 0.450 53.494 53.050 -0.010 0.000 0.906 304 N CB -0.528 37.969 38.487 0.016 0.000 1.857 304 N HN -0.152 nan 8.380 nan 0.000 1.030 305 L N 0.620 121.792 121.223 -0.086 0.000 2.044 305 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 305 L C 2.295 179.235 176.870 0.117 0.000 1.075 305 L CA 1.478 56.354 54.840 0.060 0.000 0.747 305 L CB -0.521 41.672 42.059 0.223 0.000 0.903 305 L HN 0.240 nan 8.230 nan 0.000 0.435 306 A N -0.030 122.684 122.820 -0.175 0.000 1.972 306 A HA -0.037 4.282 4.320 -0.000 0.000 0.219 306 A C 2.020 179.558 177.584 -0.076 0.000 1.169 306 A CA 1.303 53.274 52.037 -0.110 0.000 0.635 306 A CB -0.990 17.808 19.000 -0.338 0.000 0.810 306 A HN 0.568 nan 8.150 nan 0.000 0.446 307 G N -2.248 106.289 108.800 -0.437 0.000 2.200 307 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.268 307 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.268 307 G C 0.811 175.729 174.900 0.029 0.000 0.986 307 G CA 1.146 46.023 45.100 -0.372 0.000 0.677 307 G HN 1.412 nan 8.290 nan 0.000 0.532 308 G N -1.807 106.979 108.800 -0.024 0.000 2.990 308 G HA2 0.531 4.491 3.960 -0.000 0.000 0.208 308 G HA3 0.531 4.491 3.960 -0.000 0.000 0.208 308 G C 0.504 175.403 174.900 -0.002 0.000 1.334 308 G CA 0.241 45.440 45.100 0.166 0.000 1.024 308 G HN 0.356 nan 8.290 nan 0.000 0.574 309 Y N 0.421 120.686 120.300 -0.058 0.000 2.153 309 Y HA 0.047 4.597 4.550 -0.000 0.000 0.289 309 Y C 2.905 178.661 175.900 -0.239 0.000 1.127 309 Y CA 2.176 60.143 58.100 -0.222 0.000 1.131 309 Y CB -0.089 38.390 38.460 0.031 0.000 0.995 309 Y HN 0.379 nan 8.280 nan 0.000 0.505 310 K N -0.250 120.079 120.400 -0.117 0.000 2.113 310 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 310 K C 2.141 178.532 176.600 -0.348 0.000 1.047 310 K CA 1.728 57.906 56.287 -0.181 0.000 0.928 310 K CB -0.308 32.222 32.500 0.050 0.000 0.716 310 K HN 0.221 nan 8.250 nan 0.000 0.446 311 S N 0.768 116.248 115.700 -0.365 0.000 2.447 311 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 311 S C 2.096 176.516 174.600 -0.300 0.000 1.006 311 S CA 1.309 59.301 58.200 -0.348 0.000 0.957 311 S CB -0.157 62.822 63.200 -0.369 0.000 0.773 311 S HN 0.451 nan 8.310 nan 0.000 0.507 312 S N 2.537 117.966 115.700 -0.451 0.000 2.356 312 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 312 S C 1.822 176.255 174.600 -0.279 0.000 1.032 312 S CA 0.866 58.788 58.200 -0.463 0.000 1.005 312 S CB -0.796 61.902 63.200 -0.837 0.000 0.867 312 S HN 0.453 nan 8.310 nan 0.000 0.449 313 L N 0.794 121.830 121.223 -0.311 0.000 2.046 313 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 313 L C 2.898 179.687 176.870 -0.134 0.000 1.077 313 L CA 1.687 56.421 54.840 -0.177 0.000 0.747 313 L CB -0.524 41.433 42.059 -0.170 0.000 0.896 313 L HN 0.309 nan 8.230 nan 0.000 0.432 314 K N 0.608 120.905 120.400 -0.172 0.000 2.148 314 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 314 K C 2.038 178.554 176.600 -0.140 0.000 1.050 314 K CA 0.921 57.133 56.287 -0.126 0.000 0.942 314 K CB -0.171 32.235 32.500 -0.156 0.000 0.724 314 K HN 0.125 nan 8.250 nan 0.000 0.446 315 L N 0.337 121.400 121.223 -0.268 0.000 2.046 315 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 315 L C 1.961 178.614 176.870 -0.362 0.000 1.077 315 L CA 1.312 55.873 54.840 -0.465 0.000 0.747 315 L CB -0.151 41.504 42.059 -0.674 0.000 0.896 315 L HN 0.226 nan 8.230 nan 0.000 0.432 316 I N -0.366 120.039 120.570 -0.274 0.000 2.226 316 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 316 I C 1.988 178.126 176.117 0.036 0.000 1.100 316 I CA 1.220 62.380 61.300 -0.233 0.000 1.374 316 I CB -0.520 37.370 38.000 -0.183 0.000 1.057 316 I HN 0.286 nan 8.210 nan 0.000 0.413 317 D N 0.859 121.330 120.400 0.119 0.000 2.144 317 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 317 D C 1.729 178.162 176.300 0.220 0.000 0.984 317 D CA 1.280 55.420 54.000 0.233 0.000 0.834 317 D CB -0.397 40.476 40.800 0.120 0.000 0.955 317 D HN 0.286 nan 8.370 nan 0.000 0.465 318 D N -0.015 120.478 120.400 0.155 0.000 2.178 318 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 318 D C 2.242 178.719 176.300 0.296 0.000 0.980 318 D CA 0.319 54.470 54.000 0.252 0.000 0.842 318 D CB -0.141 40.898 40.800 0.399 0.000 0.948 318 D HN 0.224 nan 8.370 nan 0.000 0.472 319 L N -0.634 120.703 121.223 0.190 0.000 2.044 319 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 319 L C 2.120 179.160 176.870 0.283 0.000 1.075 319 L CA 0.777 55.744 54.840 0.211 0.000 0.747 319 L CB -0.427 41.614 42.059 -0.029 0.000 0.903 319 L HN 0.063 nan 8.230 nan 0.000 0.435 320 Y N 0.559 121.047 120.300 0.313 0.000 2.014 320 Y HA -0.365 4.185 4.550 -0.000 0.000 0.270 320 Y C 2.700 178.701 175.900 0.167 0.000 1.145 320 Y CA 2.038 60.273 58.100 0.225 0.000 1.106 320 Y CB -0.668 37.888 38.460 0.161 0.000 0.968 320 Y HN 0.186 nan 8.280 nan 0.000 0.484 321 E N -0.104 120.294 120.200 0.330 0.000 2.331 321 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 321 E C 1.644 178.363 176.600 0.200 0.000 1.008 321 E CA 1.036 57.566 56.400 0.217 0.000 0.843 321 E CB 0.095 29.900 29.700 0.175 0.000 0.761 321 E HN 0.213 nan 8.360 nan 0.000 0.507 322 K N -0.500 120.045 120.400 0.242 0.000 2.352 322 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 322 K C 1.397 178.119 176.600 0.203 0.000 1.038 322 K CA 0.266 56.693 56.287 0.234 0.000 1.023 322 K CB 0.593 33.281 32.500 0.314 0.000 0.840 322 K HN 0.244 nan 8.250 nan 0.000 0.519 323 L N 0.253 121.600 121.223 0.206 0.000 2.858 323 L HA 0.170 4.510 4.340 -0.000 0.000 0.251 323 L C -0.079 176.865 176.870 0.124 0.000 1.149 323 L CA -0.055 54.887 54.840 0.170 0.000 0.955 323 L CB 0.087 42.293 42.059 0.244 0.000 1.289 323 L HN 0.153 nan 8.230 nan 0.000 0.542 324 N N 0.768 119.545 118.700 0.129 0.000 2.753 324 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 324 N C 0.234 175.776 175.510 0.054 0.000 1.097 324 N CA 0.596 53.695 53.050 0.082 0.000 0.786 324 N CB -1.146 37.364 38.487 0.038 0.000 1.137 324 N HN 0.316 nan 8.380 nan 0.000 0.566 325 I N 1.866 122.495 120.570 0.099 0.000 2.752 325 I HA -0.069 4.101 4.170 -0.000 0.000 0.286 325 I C 1.229 177.432 176.117 0.143 0.000 1.180 325 I CA 0.799 62.135 61.300 0.061 0.000 1.404 325 I CB 0.199 38.209 38.000 0.017 0.000 1.389 325 I HN 0.071 nan 8.210 nan 0.000 0.549 326 E N 7.013 127.219 120.200 0.011 0.000 2.373 326 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 326 E C -0.051 176.535 176.600 -0.023 0.000 1.073 326 E CA -0.786 55.602 56.400 -0.020 0.000 0.894 326 E CB 0.860 30.529 29.700 -0.052 0.000 1.008 326 E HN 0.335 nan 8.360 nan 0.000 0.420 327 K N 0.000 120.345 120.400 -0.092 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 327 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543