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 2ci6_1_A DATA FIRST_RESID 8 DATA SEQUENCE TFGRATHVVV RALPESLAQQ ALRRTKGDEV DFARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVQLPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEADMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV VDALHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDT AANCIYLNIP SKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSNSELEKV DGLLTCSSVL INKK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.807 174.700 0.178 0.000 1.109 8 T CA 0.000 62.180 62.100 0.133 0.000 1.349 8 T CB 0.000 68.946 68.868 0.129 0.000 0.612 9 F N 3.805 123.817 119.950 0.102 0.000 2.484 9 F HA 0.541 5.066 4.527 -0.003 0.000 0.360 9 F C 1.567 177.488 175.800 0.202 0.000 1.101 9 F CA 1.135 59.208 58.000 0.122 0.000 1.251 9 F CB 0.477 39.521 39.000 0.073 0.000 1.132 9 F HN 0.646 nan 8.300 nan 0.000 0.570 10 G N 4.141 112.459 108.800 -0.803 0.000 2.199 10 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.254 10 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.254 10 G C 0.556 175.255 174.900 -0.335 0.000 0.982 10 G CA -0.170 44.567 45.100 -0.605 0.000 0.632 10 G HN 0.678 nan 8.290 nan 0.000 0.529 11 R N 0.929 121.324 120.500 -0.175 0.000 2.491 11 R HA 0.639 4.977 4.340 -0.003 0.000 0.283 11 R C 0.295 176.543 176.300 -0.086 0.000 1.072 11 R CA 0.984 57.022 56.100 -0.102 0.000 1.048 11 R CB 1.010 31.294 30.300 -0.026 0.000 0.983 11 R HN 1.097 nan 8.270 nan 0.000 0.450 12 A N 1.005 123.778 122.820 -0.078 0.000 2.594 12 A HA 0.438 4.756 4.320 -0.003 0.000 0.295 12 A C 0.378 177.952 177.584 -0.016 0.000 1.071 12 A CA -0.390 51.623 52.037 -0.041 0.000 0.685 12 A CB 1.545 20.505 19.000 -0.068 0.000 1.285 12 A HN 0.706 nan 8.150 nan 0.000 0.405 13 T N -2.071 112.521 114.554 0.063 0.000 2.964 13 T HA 0.388 4.736 4.350 -0.003 0.000 0.250 13 T C 0.383 175.078 174.700 -0.008 0.000 0.982 13 T CA 0.743 62.889 62.100 0.078 0.000 0.959 13 T CB -0.204 68.810 68.868 0.243 0.000 1.141 13 T HN 0.694 nan 8.240 nan 0.000 0.494 14 H N -0.279 118.769 119.070 -0.037 0.000 2.865 14 H HA 0.834 5.388 4.556 -0.003 0.000 0.372 14 H C -1.393 173.916 175.328 -0.031 0.000 1.173 14 H CA -0.881 55.150 56.048 -0.030 0.000 1.147 14 H CB 2.237 31.989 29.762 -0.016 0.000 1.805 14 H HN 0.175 nan 8.280 nan 0.000 0.553 15 V N 2.081 122.049 119.914 0.089 0.000 2.733 15 V HA 0.488 4.606 4.120 -0.003 0.000 0.306 15 V C -1.386 174.745 176.094 0.062 0.000 1.084 15 V CA -0.617 61.711 62.300 0.047 0.000 0.905 15 V CB 1.913 33.728 31.823 -0.013 0.000 1.010 15 V HN 0.570 nan 8.190 nan 0.000 0.424 16 V N 7.161 127.116 119.914 0.069 0.000 2.427 16 V HA 0.738 4.856 4.120 -0.003 0.000 0.286 16 V C 0.013 176.165 176.094 0.096 0.000 1.034 16 V CA 0.030 62.374 62.300 0.074 0.000 0.893 16 V CB 1.542 33.404 31.823 0.065 0.000 0.982 16 V HN 0.989 nan 8.190 nan 0.000 0.452 17 V N 2.975 122.953 119.914 0.106 0.000 3.160 17 V HA 0.831 4.949 4.120 -0.003 0.000 0.310 17 V C -0.772 175.404 176.094 0.136 0.000 1.181 17 V CA -1.142 61.253 62.300 0.158 0.000 1.047 17 V CB 2.314 34.249 31.823 0.186 0.000 1.068 17 V HN 0.861 nan 8.190 nan 0.000 0.441 18 R N 1.064 121.653 120.500 0.150 0.000 2.604 18 R HA 0.794 5.132 4.340 -0.003 0.000 0.281 18 R C -0.184 176.086 176.300 -0.050 0.000 1.020 18 R CA 0.037 56.167 56.100 0.049 0.000 0.899 18 R CB 2.010 32.310 30.300 0.001 0.000 1.205 18 R HN 1.491 nan 8.270 nan 0.000 0.450 19 A N 3.580 126.360 122.820 -0.065 0.000 2.466 19 A HA 0.225 4.543 4.320 -0.003 0.000 0.238 19 A C -0.550 176.890 177.584 -0.241 0.000 1.074 19 A CA -0.124 51.810 52.037 -0.172 0.000 0.774 19 A CB 0.147 19.114 19.000 -0.056 0.000 1.015 19 A HN 0.532 nan 8.150 nan 0.000 0.498 20 L N 3.792 124.838 121.223 -0.296 0.000 2.319 20 L HA 0.350 4.688 4.340 -0.003 0.000 0.280 20 L C -1.647 175.278 176.870 0.092 0.000 1.099 20 L CA -0.882 53.864 54.840 -0.156 0.000 0.828 20 L CB 0.784 42.730 42.059 -0.187 0.000 1.150 20 L HN 0.530 nan 8.230 nan 0.000 0.442 21 P HA 0.188 nan 4.420 nan 0.000 0.286 21 P C -0.260 176.986 177.300 -0.091 0.000 1.261 21 P CA -0.538 62.566 63.100 0.007 0.000 0.821 21 P CB 1.129 32.798 31.700 -0.053 0.000 1.013 22 E N 0.687 120.679 120.200 -0.347 0.000 2.204 22 E HA -0.122 4.227 4.350 -0.003 0.000 0.194 22 E C 1.775 178.058 176.600 -0.529 0.000 0.989 22 E CA 1.411 57.265 56.400 -0.910 0.000 0.824 22 E CB -0.219 29.088 29.700 -0.654 0.000 0.756 22 E HN 0.534 nan 8.360 nan 0.000 0.477 23 S N 1.136 116.677 115.700 -0.264 0.000 2.469 23 S HA -0.128 4.340 4.470 -0.003 0.000 0.238 23 S C 1.973 176.505 174.600 -0.112 0.000 0.998 23 S CA 0.472 58.577 58.200 -0.158 0.000 0.957 23 S CB -0.318 62.824 63.200 -0.097 0.000 0.764 23 S HN 0.282 nan 8.310 nan 0.000 0.514 24 L N 0.730 121.893 121.223 -0.101 0.000 2.141 24 L HA 0.141 4.480 4.340 -0.003 0.000 0.209 24 L C 2.318 179.200 176.870 0.019 0.000 1.094 24 L CA 1.317 56.153 54.840 -0.006 0.000 0.763 24 L CB -0.481 41.609 42.059 0.051 0.000 0.908 24 L HN 0.426 nan 8.230 nan 0.000 0.437 25 A N -1.269 121.528 122.820 -0.039 0.000 2.308 25 A HA 0.119 4.438 4.320 -0.003 0.000 0.217 25 A C 1.110 178.667 177.584 -0.044 0.000 1.216 25 A CA -0.119 51.921 52.037 0.006 0.000 0.864 25 A CB -0.076 18.959 19.000 0.059 0.000 0.902 25 A HN 0.610 nan 8.150 nan 0.000 0.499 26 Q N 0.495 120.250 119.800 -0.075 0.000 2.404 26 Q HA 0.237 4.576 4.340 -0.003 0.000 0.368 26 Q C -0.686 175.295 176.000 -0.032 0.000 0.939 26 Q CA -0.040 55.725 55.803 -0.063 0.000 1.099 26 Q CB 0.376 29.057 28.738 -0.094 0.000 1.284 26 Q HN 0.635 nan 8.270 nan 0.000 0.421 27 Q N 0.249 120.043 119.800 -0.010 0.000 2.297 27 Q HA 0.682 5.020 4.340 -0.003 0.000 0.269 27 Q C -0.585 175.419 176.000 0.007 0.000 1.051 27 Q CA -0.823 54.981 55.803 0.003 0.000 0.869 27 Q CB 1.781 30.530 28.738 0.018 0.000 1.346 27 Q HN 0.369 nan 8.270 nan 0.000 0.457 28 A N 1.170 123.995 122.820 0.008 0.000 2.425 28 A HA 0.096 4.415 4.320 -0.003 0.000 0.242 28 A C 0.894 178.486 177.584 0.014 0.000 1.077 28 A CA -0.071 51.972 52.037 0.009 0.000 0.781 28 A CB 0.046 19.050 19.000 0.007 0.000 1.020 28 A HN 0.889 nan 8.150 nan 0.000 0.494 29 L N 0.937 122.168 121.223 0.012 0.000 2.079 29 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 29 L C 2.747 179.626 176.870 0.015 0.000 1.081 29 L CA 1.898 56.747 54.840 0.015 0.000 0.752 29 L CB -0.392 41.674 42.059 0.012 0.000 0.896 29 L HN 0.954 nan 8.230 nan 0.000 0.433 30 R N 0.037 120.545 120.500 0.012 0.000 2.120 30 R HA -0.179 4.159 4.340 -0.003 0.000 0.234 30 R C 2.486 178.794 176.300 0.013 0.000 1.123 30 R CA 1.158 57.265 56.100 0.011 0.000 0.975 30 R CB -0.116 30.189 30.300 0.009 0.000 0.866 30 R HN 0.178 nan 8.270 nan 0.000 0.446 31 R N 0.597 121.106 120.500 0.016 0.000 2.161 31 R HA -0.036 4.302 4.340 -0.003 0.000 0.213 31 R C 0.850 177.166 176.300 0.027 0.000 1.055 31 R CA 1.659 57.772 56.100 0.021 0.000 0.996 31 R CB -0.034 30.280 30.300 0.024 0.000 0.901 31 R HN 0.320 nan 8.270 nan 0.000 0.456 32 T N -1.344 113.227 114.554 0.029 0.000 3.273 32 T HA 0.242 4.590 4.350 -0.003 0.000 0.254 32 T C 0.179 174.897 174.700 0.031 0.000 1.002 32 T CA -0.347 61.774 62.100 0.036 0.000 0.913 32 T CB -0.121 68.771 68.868 0.040 0.000 1.056 32 T HN 0.222 nan 8.240 nan 0.000 0.576 33 K N 0.368 120.782 120.400 0.024 0.000 3.130 33 K HA -0.236 4.083 4.320 -0.003 0.000 0.282 33 K C 1.257 177.869 176.600 0.020 0.000 1.145 33 K CA 0.560 56.860 56.287 0.021 0.000 0.831 33 K CB -2.074 30.441 32.500 0.025 0.000 1.226 33 K HN 0.906 nan 8.250 nan 0.000 0.478 34 G N -0.143 108.668 108.800 0.019 0.000 2.199 34 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.254 34 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.254 34 G C -0.219 174.692 174.900 0.018 0.000 0.982 34 G CA 0.429 45.538 45.100 0.016 0.000 0.632 34 G HN 0.414 nan 8.290 nan 0.000 0.529 35 D N 0.646 121.060 120.400 0.023 0.000 2.225 35 D HA 0.440 5.079 4.640 -0.003 0.000 0.249 35 D C 0.086 176.404 176.300 0.030 0.000 1.052 35 D CA -0.242 53.773 54.000 0.025 0.000 0.909 35 D CB 1.560 42.377 40.800 0.028 0.000 1.186 35 D HN 0.423 nan 8.370 nan 0.000 0.431 36 E N 0.998 121.215 120.200 0.029 0.000 2.174 36 E HA 0.275 4.623 4.350 -0.003 0.000 0.282 36 E C -0.878 175.750 176.600 0.045 0.000 0.992 36 E CA -0.692 55.729 56.400 0.034 0.000 0.803 36 E CB 1.152 30.869 29.700 0.028 0.000 1.090 36 E HN 0.070 nan 8.360 nan 0.000 0.396 37 V N 4.672 124.621 119.914 0.059 0.000 2.508 37 V HA -0.011 4.108 4.120 -0.003 0.000 0.281 37 V C 0.324 176.476 176.094 0.096 0.000 1.041 37 V CA -0.165 62.184 62.300 0.082 0.000 1.016 37 V CB 1.162 33.050 31.823 0.108 0.000 0.984 37 V HN 0.680 nan 8.190 nan 0.000 0.478 38 D N 3.988 124.438 120.400 0.083 0.000 2.468 38 D HA 0.064 4.703 4.640 -0.003 0.000 0.218 38 D C 0.734 177.097 176.300 0.105 0.000 1.155 38 D CA -0.381 53.668 54.000 0.081 0.000 0.924 38 D CB 0.483 41.308 40.800 0.042 0.000 1.029 38 D HN 0.432 nan 8.370 nan 0.000 0.515 39 F N 3.859 123.809 119.950 -0.001 0.000 2.154 39 F HA -0.216 4.310 4.527 -0.003 0.000 0.301 39 F C 1.996 177.791 175.800 -0.008 0.000 1.087 39 F CA 1.754 59.749 58.000 -0.009 0.000 1.274 39 F CB -0.105 38.886 39.000 -0.016 0.000 1.009 39 F HN 0.448 nan 8.300 nan 0.000 0.485 40 A N 0.325 123.125 122.820 -0.033 0.000 1.877 40 A HA -0.227 4.091 4.320 -0.003 0.000 0.216 40 A C 2.419 179.919 177.584 -0.140 0.000 1.186 40 A CA 1.789 53.759 52.037 -0.112 0.000 0.620 40 A CB -0.897 18.099 19.000 -0.006 0.000 0.822 40 A HN 0.441 nan 8.150 nan 0.000 0.443 41 R N -0.439 120.018 120.500 -0.073 0.000 2.096 41 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 41 R C 2.246 178.497 176.300 -0.082 0.000 1.127 41 R CA 1.343 57.410 56.100 -0.055 0.000 0.968 41 R CB -0.381 29.909 30.300 -0.017 0.000 0.861 41 R HN 0.450 nan 8.270 nan 0.000 0.440 42 A N 1.107 123.853 122.820 -0.123 0.000 1.902 42 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 42 A C 1.860 179.325 177.584 -0.198 0.000 1.181 42 A CA 1.606 53.562 52.037 -0.134 0.000 0.623 42 A CB -0.389 18.531 19.000 -0.134 0.000 0.818 42 A HN 0.506 nan 8.150 nan 0.000 0.443 43 E N -0.485 119.498 120.200 -0.361 0.000 2.106 43 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 43 E C 2.321 178.857 176.600 -0.106 0.000 0.984 43 E CA 0.931 57.148 56.400 -0.305 0.000 0.806 43 E CB -0.180 29.259 29.700 -0.436 0.000 0.750 43 E HN 0.536 nan 8.360 nan 0.000 0.458 44 R N 0.856 121.300 120.500 -0.093 0.000 2.075 44 R HA -0.119 4.220 4.340 -0.003 0.000 0.232 44 R C 2.369 178.668 176.300 -0.001 0.000 1.126 44 R CA 1.137 57.216 56.100 -0.035 0.000 0.963 44 R CB -0.268 30.012 30.300 -0.033 0.000 0.858 44 R HN 0.271 nan 8.270 nan 0.000 0.435 45 Q N -0.390 119.409 119.800 -0.002 0.000 2.124 45 Q HA -0.196 4.143 4.340 -0.003 0.000 0.202 45 Q C 2.139 178.173 176.000 0.056 0.000 0.977 45 Q CA 1.245 57.063 55.803 0.025 0.000 0.850 45 Q CB -0.228 28.521 28.738 0.018 0.000 0.901 45 Q HN 0.518 nan 8.270 nan 0.000 0.429 46 H N 0.845 119.879 119.070 -0.059 0.000 2.363 46 H HA -0.107 4.448 4.556 -0.003 0.000 0.301 46 H C 2.091 177.443 175.328 0.040 0.000 1.074 46 H CA 1.599 57.614 56.048 -0.054 0.000 1.354 46 H CB 0.332 30.026 29.762 -0.114 0.000 1.397 46 H HN 0.322 nan 8.280 nan 0.000 0.516 47 Q N 0.561 120.409 119.800 0.081 0.000 2.061 47 Q HA -0.125 4.213 4.340 -0.003 0.000 0.204 47 Q C 2.566 178.567 176.000 0.002 0.000 0.984 47 Q CA 1.636 57.459 55.803 0.033 0.000 0.846 47 Q CB 0.002 28.759 28.738 0.032 0.000 0.902 47 Q HN 0.483 nan 8.270 nan 0.000 0.421 48 L N -0.411 120.824 121.223 0.019 0.000 2.056 48 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 48 L C 2.460 179.348 176.870 0.029 0.000 1.078 48 L CA 1.406 56.255 54.840 0.015 0.000 0.749 48 L CB -0.703 41.367 42.059 0.020 0.000 0.901 48 L HN 0.359 nan 8.230 nan 0.000 0.433 49 Y N 0.524 120.757 120.300 -0.110 0.000 2.097 49 Y HA -0.285 4.264 4.550 -0.003 0.000 0.282 49 Y C 2.428 178.230 175.900 -0.163 0.000 1.152 49 Y CA 1.963 59.985 58.100 -0.130 0.000 1.136 49 Y CB -0.286 38.088 38.460 -0.144 0.000 0.975 49 Y HN -0.156 nan 8.280 nan 0.000 0.498 50 V N 0.325 120.236 119.914 -0.005 0.000 2.407 50 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 50 V C 2.614 178.641 176.094 -0.112 0.000 1.055 50 V CA 1.857 64.094 62.300 -0.105 0.000 1.049 50 V CB -1.558 30.195 31.823 -0.117 0.000 0.662 50 V HN 0.674 nan 8.190 nan 0.000 0.455 51 G N -0.234 108.520 108.800 -0.077 0.000 2.422 51 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.218 51 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.218 51 G C 1.643 176.487 174.900 -0.094 0.000 1.146 51 G CA 1.214 46.273 45.100 -0.070 0.000 0.769 51 G HN 0.398 nan 8.290 nan 0.000 0.547 52 V N 0.787 120.628 119.914 -0.122 0.000 2.307 52 V HA -0.100 4.018 4.120 -0.003 0.000 0.245 52 V C 2.892 178.885 176.094 -0.169 0.000 1.045 52 V CA 1.479 63.694 62.300 -0.141 0.000 1.024 52 V CB -0.374 31.348 31.823 -0.168 0.000 0.651 52 V HN 0.344 nan 8.190 nan 0.000 0.449 53 L N -0.027 121.061 121.223 -0.224 0.000 2.109 53 L HA 0.016 4.354 4.340 -0.003 0.000 0.207 53 L C 2.444 179.223 176.870 -0.152 0.000 1.086 53 L CA 1.609 56.320 54.840 -0.215 0.000 0.760 53 L CB -0.955 40.941 42.059 -0.272 0.000 0.910 53 L HN 0.444 nan 8.230 nan 0.000 0.437 54 G N -0.967 107.756 108.800 -0.128 0.000 2.572 54 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.214 54 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.214 54 G C 1.623 176.469 174.900 -0.089 0.000 1.246 54 G CA 0.626 45.665 45.100 -0.101 0.000 0.835 54 G HN 0.271 nan 8.290 nan 0.000 0.551 55 S N 0.413 116.067 115.700 -0.076 0.000 2.345 55 S HA -0.071 4.398 4.470 -0.003 0.000 0.220 55 S C 2.143 176.702 174.600 -0.067 0.000 1.031 55 S CA 1.568 59.729 58.200 -0.064 0.000 0.996 55 S CB -0.268 62.901 63.200 -0.052 0.000 0.882 55 S HN 0.410 nan 8.310 nan 0.000 0.445 56 K N 0.954 121.310 120.400 -0.074 0.000 2.001 56 K HA 0.060 4.378 4.320 -0.003 0.000 0.208 56 K C 1.737 178.288 176.600 -0.081 0.000 1.048 56 K CA 1.077 57.321 56.287 -0.072 0.000 0.932 56 K CB -0.163 32.292 32.500 -0.075 0.000 0.715 56 K HN 0.265 nan 8.250 nan 0.000 0.437 57 L N -0.796 120.368 121.223 -0.099 0.000 2.567 57 L HA 0.186 4.524 4.340 -0.003 0.000 0.225 57 L C 1.121 177.929 176.870 -0.103 0.000 1.119 57 L CA 0.469 55.245 54.840 -0.107 0.000 0.871 57 L CB 0.297 42.277 42.059 -0.131 0.000 1.036 57 L HN 0.635 nan 8.230 nan 0.000 0.459 58 G N 0.790 109.531 108.800 -0.098 0.000 2.159 58 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.256 58 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.256 58 G C 0.261 175.089 174.900 -0.119 0.000 0.977 58 G CA -0.129 44.912 45.100 -0.098 0.000 0.652 58 G HN 0.219 nan 8.290 nan 0.000 0.531 59 L N 0.295 121.441 121.223 -0.128 0.000 2.439 59 L HA 0.306 4.645 4.340 -0.003 0.000 0.269 59 L C 1.128 177.896 176.870 -0.171 0.000 1.179 59 L CA -0.295 54.455 54.840 -0.150 0.000 0.828 59 L CB 0.625 42.608 42.059 -0.127 0.000 1.106 59 L HN 0.188 nan 8.230 nan 0.000 0.467 60 Q N 1.887 121.524 119.800 -0.272 0.000 2.307 60 Q HA 0.258 4.596 4.340 -0.003 0.000 0.259 60 Q C -0.908 175.012 176.000 -0.133 0.000 0.998 60 Q CA -0.396 55.245 55.803 -0.270 0.000 0.923 60 Q CB 1.569 29.976 28.738 -0.553 0.000 1.196 60 Q HN 0.365 nan 8.270 nan 0.000 0.416 61 V N 3.631 123.504 119.914 -0.069 0.000 2.465 61 V HA 0.233 4.352 4.120 -0.003 0.000 0.279 61 V C 0.050 176.155 176.094 0.018 0.000 1.045 61 V CA -0.597 61.693 62.300 -0.018 0.000 0.938 61 V CB 1.628 33.437 31.823 -0.023 0.000 0.986 61 V HN 0.450 nan 8.190 nan 0.000 0.467 62 V N 5.545 125.486 119.914 0.046 0.000 2.313 62 V HA 0.331 4.449 4.120 -0.003 0.000 0.278 62 V C -0.067 176.060 176.094 0.055 0.000 1.017 62 V CA -0.529 61.804 62.300 0.054 0.000 0.823 62 V CB 1.166 33.030 31.823 0.068 0.000 1.010 62 V HN 0.910 nan 8.190 nan 0.000 0.443 63 Q N 5.328 125.159 119.800 0.050 0.000 2.360 63 Q HA 0.539 4.878 4.340 -0.003 0.000 0.254 63 Q C -0.843 175.187 176.000 0.050 0.000 0.975 63 Q CA -0.378 55.462 55.803 0.063 0.000 0.912 63 Q CB 2.113 30.890 28.738 0.064 0.000 1.212 63 Q HN 0.617 nan 8.270 nan 0.000 0.452 64 L N 4.164 125.417 121.223 0.050 0.000 2.371 64 L HA 0.389 4.727 4.340 -0.003 0.000 0.272 64 L C -2.103 174.779 176.870 0.020 0.000 1.124 64 L CA -2.118 52.741 54.840 0.032 0.000 0.816 64 L CB 0.379 42.455 42.059 0.028 0.000 1.129 64 L HN 0.259 nan 8.230 nan 0.000 0.448 65 P HA 0.090 nan 4.420 nan 0.000 0.271 65 P C -0.736 176.559 177.300 -0.009 0.000 1.218 65 P CA -0.242 62.861 63.100 0.004 0.000 0.780 65 P CB 0.736 32.439 31.700 0.005 0.000 0.901 66 A N 1.904 124.715 122.820 -0.015 0.000 2.351 66 A HA 0.322 4.641 4.320 -0.003 0.000 0.257 66 A C -0.014 177.557 177.584 -0.022 0.000 1.087 66 A CA 0.180 52.201 52.037 -0.027 0.000 0.798 66 A CB -0.061 18.927 19.000 -0.020 0.000 1.033 66 A HN 0.490 nan 8.150 nan 0.000 0.488 67 D N 0.969 121.351 120.400 -0.030 0.000 2.469 67 D HA 0.200 4.839 4.640 -0.003 0.000 0.251 67 D C 0.532 176.812 176.300 -0.034 0.000 1.173 67 D CA -0.392 53.592 54.000 -0.026 0.000 0.882 67 D CB 0.954 41.742 40.800 -0.020 0.000 1.129 67 D HN 0.466 nan 8.370 nan 0.000 0.549 68 E N 1.246 121.425 120.200 -0.037 0.000 2.209 68 E HA -0.149 4.199 4.350 -0.003 0.000 0.196 68 E C 1.641 178.216 176.600 -0.042 0.000 0.993 68 E CA 0.889 57.259 56.400 -0.050 0.000 0.819 68 E CB 0.020 29.688 29.700 -0.054 0.000 0.745 68 E HN 0.558 nan 8.360 nan 0.000 0.477 69 S N -0.172 115.510 115.700 -0.030 0.000 2.515 69 S HA -0.019 4.450 4.470 -0.003 0.000 0.231 69 S C 1.168 175.757 174.600 -0.017 0.000 0.987 69 S CA 0.196 58.383 58.200 -0.022 0.000 0.936 69 S CB -0.116 63.074 63.200 -0.015 0.000 0.766 69 S HN 0.104 nan 8.310 nan 0.000 0.528 70 L N 1.490 122.700 121.223 -0.021 0.000 2.506 70 L HA 0.407 4.745 4.340 -0.003 0.000 0.247 70 L C -2.279 174.573 176.870 -0.030 0.000 1.141 70 L CA -2.018 52.812 54.840 -0.016 0.000 0.973 70 L CB 1.374 43.425 42.059 -0.013 0.000 1.319 70 L HN -0.030 nan 8.230 nan 0.000 0.455 71 P HA -0.161 nan 4.420 nan 0.000 0.220 71 P C 0.491 177.768 177.300 -0.038 0.000 1.144 71 P CA 1.299 64.382 63.100 -0.028 0.000 0.800 71 P CB 0.228 31.925 31.700 -0.005 0.000 0.772 72 D N -2.028 118.364 120.400 -0.013 0.000 2.395 72 D HA 0.013 4.651 4.640 -0.003 0.000 0.213 72 D C 1.355 177.587 176.300 -0.114 0.000 1.110 72 D CA 0.160 54.156 54.000 -0.007 0.000 0.835 72 D CB -0.271 40.647 40.800 0.197 0.000 0.965 72 D HN 0.289 nan 8.370 nan 0.000 0.505 73 C N -0.623 118.609 119.300 -0.113 0.000 2.409 73 C HA -0.043 4.416 4.460 -0.003 0.000 0.288 73 C C 2.476 177.367 174.990 -0.165 0.000 1.395 73 C CA -0.147 58.815 59.018 -0.094 0.000 1.792 73 C CB -1.558 26.143 27.740 -0.066 0.000 1.847 73 C HN 0.169 nan 8.230 nan 0.000 0.534 74 V N 0.453 120.140 119.914 -0.378 0.000 2.548 74 V HA 0.093 4.211 4.120 -0.003 0.000 0.249 74 V C 1.175 177.076 176.094 -0.321 0.000 1.055 74 V CA 1.063 63.096 62.300 -0.444 0.000 1.065 74 V CB -0.646 30.761 31.823 -0.693 0.000 0.681 74 V HN 0.620 nan 8.190 nan 0.000 0.462 75 F N 1.208 121.174 119.950 0.027 0.000 2.659 75 F HA 0.221 4.746 4.527 -0.002 0.000 0.360 75 F C 1.573 177.400 175.800 0.045 0.000 1.218 75 F CA -0.009 58.015 58.000 0.040 0.000 1.317 75 F CB -0.049 38.979 39.000 0.048 0.000 1.697 75 F HN 0.139 nan 8.300 nan 0.000 0.637 76 V N -1.541 118.473 119.914 0.166 0.000 2.688 76 V HA -0.271 3.847 4.120 -0.003 0.000 0.256 76 V C 1.994 178.157 176.094 0.115 0.000 1.084 76 V CA 2.075 64.445 62.300 0.118 0.000 1.103 76 V CB -0.641 31.241 31.823 0.099 0.000 0.688 76 V HN 0.708 nan 8.190 nan 0.000 0.480 77 E N 0.800 121.081 120.200 0.135 0.000 2.118 77 E HA -0.302 4.047 4.350 -0.003 0.000 0.195 77 E C 1.788 178.419 176.600 0.052 0.000 0.992 77 E CA 1.782 58.235 56.400 0.089 0.000 0.804 77 E CB -0.210 29.540 29.700 0.082 0.000 0.741 77 E HN 0.688 nan 8.360 nan 0.000 0.458 78 D N 0.001 120.439 120.400 0.064 0.000 2.219 78 D HA -0.129 4.510 4.640 -0.003 0.000 0.205 78 D C 1.909 178.230 176.300 0.036 0.000 0.970 78 D CA 1.374 55.390 54.000 0.028 0.000 0.851 78 D CB 0.191 41.035 40.800 0.074 0.000 0.943 78 D HN 0.325 nan 8.370 nan 0.000 0.488 79 V N -2.600 117.345 119.914 0.052 0.000 3.649 79 V HA 0.551 4.669 4.120 -0.003 0.000 0.275 79 V C 0.568 176.682 176.094 0.034 0.000 1.281 79 V CA 0.227 62.553 62.300 0.042 0.000 1.143 79 V CB -0.353 31.497 31.823 0.045 0.000 0.892 79 V HN 0.080 nan 8.190 nan 0.000 0.441 80 A N -0.487 122.356 122.820 0.037 0.000 2.517 80 A HA 0.771 5.089 4.320 -0.003 0.000 0.297 80 A C -1.201 176.409 177.584 0.043 0.000 1.050 80 A CA -0.389 51.671 52.037 0.039 0.000 0.694 80 A CB 2.120 21.143 19.000 0.038 0.000 1.277 80 A HN 0.342 nan 8.150 nan 0.000 0.400 81 V N 2.628 122.578 119.914 0.060 0.000 2.407 81 V HA 0.493 4.611 4.120 -0.003 0.000 0.291 81 V C -0.431 175.701 176.094 0.063 0.000 1.018 81 V CA -0.481 61.854 62.300 0.057 0.000 0.842 81 V CB 1.443 33.316 31.823 0.083 0.000 0.996 81 V HN 0.724 nan 8.190 nan 0.000 0.426 82 V N 4.041 123.942 119.914 -0.021 0.000 2.483 82 V HA 0.521 4.639 4.120 -0.003 0.000 0.295 82 V C -0.228 175.714 176.094 -0.254 0.000 1.035 82 V CA -0.467 61.803 62.300 -0.049 0.000 0.896 82 V CB 1.759 33.569 31.823 -0.022 0.000 0.986 82 V HN 0.963 nan 8.190 nan 0.000 0.447 83 C N 5.030 124.158 119.300 -0.287 0.000 2.522 83 C HA 0.613 5.071 4.460 -0.003 0.000 0.344 83 C C 0.357 175.254 174.990 -0.156 0.000 1.104 83 C CA -0.182 58.527 59.018 -0.514 0.000 1.317 83 C CB -0.899 26.156 27.740 -1.142 0.000 1.896 83 C HN 1.127 nan 8.230 nan 0.000 0.443 84 E N 2.226 122.381 120.200 -0.074 0.000 3.132 84 E HA -0.295 4.053 4.350 -0.003 0.000 0.362 84 E C 0.074 176.693 176.600 0.032 0.000 1.473 84 E CA 1.709 58.128 56.400 0.032 0.000 1.471 84 E CB -0.701 29.058 29.700 0.099 0.000 1.727 84 E HN 0.808 nan 8.360 nan 0.000 0.509 85 E N 0.406 120.641 120.200 0.058 0.000 2.463 85 E HA 0.202 4.550 4.350 -0.003 0.000 0.193 85 E C -0.688 175.945 176.600 0.054 0.000 1.041 85 E CA 0.342 56.766 56.400 0.041 0.000 0.879 85 E CB 0.880 30.601 29.700 0.035 0.000 0.997 85 E HN 0.125 nan 8.360 nan 0.000 0.478 86 T N 0.770 115.386 114.554 0.104 0.000 2.797 86 T HA 0.712 5.060 4.350 -0.003 0.000 0.279 86 T C -0.585 174.219 174.700 0.173 0.000 0.991 86 T CA -0.707 61.473 62.100 0.133 0.000 0.979 86 T CB 1.563 70.542 68.868 0.186 0.000 0.943 86 T HN 0.046 nan 8.240 nan 0.000 0.444 87 A N 3.066 125.941 122.820 0.092 0.000 2.330 87 A HA 0.729 5.047 4.320 -0.003 0.000 0.313 87 A C -0.854 176.758 177.584 0.047 0.000 1.124 87 A CA -0.702 51.389 52.037 0.090 0.000 0.774 87 A CB 0.729 19.753 19.000 0.040 0.000 1.198 87 A HN 0.731 nan 8.150 nan 0.000 0.465 88 L N 4.785 126.061 121.223 0.089 0.000 2.255 88 L HA 0.467 4.805 4.340 -0.003 0.000 0.289 88 L C -0.723 176.153 176.870 0.011 0.000 1.046 88 L CA -0.368 54.470 54.840 -0.003 0.000 0.816 88 L CB 0.448 42.502 42.059 -0.008 0.000 1.197 88 L HN 0.544 nan 8.230 nan 0.000 0.427 89 I N 4.934 125.498 120.570 -0.011 0.000 2.363 89 I HA 0.141 4.310 4.170 -0.003 0.000 0.292 89 I C 1.089 177.202 176.117 -0.006 0.000 1.075 89 I CA 0.018 61.317 61.300 -0.001 0.000 1.333 89 I CB 0.397 38.393 38.000 -0.006 0.000 1.415 89 I HN 0.722 nan 8.210 nan 0.000 0.502 90 T N 4.379 118.936 114.554 0.005 0.000 2.754 90 T HA 0.358 4.707 4.350 -0.003 0.000 0.286 90 T C 0.318 175.022 174.700 0.006 0.000 0.997 90 T CA -0.734 61.368 62.100 0.003 0.000 0.982 90 T CB 1.360 70.235 68.868 0.011 0.000 1.027 90 T HN 0.620 nan 8.240 nan 0.000 0.529 91 R N 1.299 121.804 120.500 0.008 0.000 2.363 91 R HA 0.382 4.721 4.340 -0.003 0.000 0.297 91 R C -2.840 173.474 176.300 0.024 0.000 1.208 91 R CA -2.190 53.918 56.100 0.012 0.000 1.121 91 R CB 0.617 30.921 30.300 0.006 0.000 1.124 91 R HN 0.449 nan 8.270 nan 0.000 0.561 92 P HA -0.051 nan 4.420 nan 0.000 0.264 92 P C 0.585 177.916 177.300 0.052 0.000 1.179 92 P CA 0.484 63.614 63.100 0.050 0.000 0.763 92 P CB 0.939 32.673 31.700 0.058 0.000 0.806 93 G N 2.645 111.486 108.800 0.069 0.000 2.422 93 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.218 93 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.218 93 G C 0.470 175.401 174.900 0.052 0.000 1.146 93 G CA 0.663 45.800 45.100 0.062 0.000 0.769 93 G HN 0.732 nan 8.290 nan 0.000 0.547 94 A N 0.614 123.470 122.820 0.059 0.000 2.302 94 A HA 0.626 4.945 4.320 -0.003 0.000 0.295 94 A C -0.992 176.617 177.584 0.042 0.000 1.235 94 A CA -1.193 50.874 52.037 0.049 0.000 0.876 94 A CB 1.212 20.246 19.000 0.056 0.000 1.133 94 A HN 0.069 nan 8.150 nan 0.000 0.533 95 P HA -0.204 nan 4.420 nan 0.000 0.217 95 P C 1.644 178.959 177.300 0.025 0.000 1.148 95 P CA 2.013 65.128 63.100 0.025 0.000 0.828 95 P CB 0.141 31.853 31.700 0.020 0.000 0.783 96 S N -1.047 114.669 115.700 0.027 0.000 2.500 96 S HA -0.078 4.391 4.470 -0.003 0.000 0.239 96 S C 1.648 176.266 174.600 0.030 0.000 0.989 96 S CA 0.729 58.944 58.200 0.025 0.000 0.951 96 S CB -0.728 62.488 63.200 0.026 0.000 0.759 96 S HN 0.210 nan 8.310 nan 0.000 0.523 97 R N 0.090 120.614 120.500 0.040 0.000 2.365 97 R HA 0.322 4.660 4.340 -0.003 0.000 0.223 97 R C 1.802 178.125 176.300 0.037 0.000 0.899 97 R CA -0.385 55.742 56.100 0.046 0.000 1.059 97 R CB 0.063 30.405 30.300 0.070 0.000 1.086 97 R HN 0.245 nan 8.270 nan 0.000 0.522 98 R N 1.174 121.692 120.500 0.030 0.000 2.139 98 R HA -0.131 4.207 4.340 -0.003 0.000 0.243 98 R C 1.301 177.612 176.300 0.018 0.000 1.145 98 R CA 1.259 57.373 56.100 0.024 0.000 0.976 98 R CB -0.086 30.225 30.300 0.018 0.000 0.866 98 R HN 0.004 nan 8.270 nan 0.000 0.449 99 K N 0.995 121.404 120.400 0.016 0.000 2.288 99 K HA -0.066 4.253 4.320 -0.003 0.000 0.201 99 K C 1.749 178.356 176.600 0.012 0.000 1.048 99 K CA 0.856 57.150 56.287 0.011 0.000 0.956 99 K CB -0.055 32.450 32.500 0.008 0.000 0.746 99 K HN 0.320 nan 8.250 nan 0.000 0.461 100 E N 0.130 120.341 120.200 0.017 0.000 2.265 100 E HA -0.155 4.194 4.350 -0.003 0.000 0.196 100 E C 1.775 178.387 176.600 0.019 0.000 0.996 100 E CA 0.842 57.253 56.400 0.018 0.000 0.832 100 E CB -0.112 29.605 29.700 0.028 0.000 0.756 100 E HN 0.351 nan 8.360 nan 0.000 0.491 101 A N 1.658 124.489 122.820 0.018 0.000 1.972 101 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 101 A C 1.519 179.109 177.584 0.011 0.000 1.169 101 A CA 1.644 53.691 52.037 0.015 0.000 0.635 101 A CB -0.264 18.743 19.000 0.012 0.000 0.810 101 A HN 0.106 nan 8.150 nan 0.000 0.446 102 D N -0.616 119.789 120.400 0.008 0.000 2.108 102 D HA -0.210 4.429 4.640 -0.003 0.000 0.190 102 D C 1.812 178.116 176.300 0.007 0.000 0.995 102 D CA 1.926 55.929 54.000 0.006 0.000 0.834 102 D CB -0.502 40.301 40.800 0.004 0.000 0.967 102 D HN 0.407 nan 8.370 nan 0.000 0.446 103 M N -0.160 119.445 119.600 0.008 0.000 2.080 103 M HA -0.145 4.333 4.480 -0.003 0.000 0.260 103 M C 2.018 178.326 176.300 0.013 0.000 1.068 103 M CA 1.218 56.524 55.300 0.010 0.000 1.109 103 M CB -0.288 32.318 32.600 0.010 0.000 1.342 103 M HN 0.009 nan 8.290 nan 0.000 0.405 104 M N 0.151 119.761 119.600 0.017 0.000 2.065 104 M HA -0.216 4.262 4.480 -0.003 0.000 0.259 104 M C 2.044 178.353 176.300 0.015 0.000 1.069 104 M CA 2.044 57.357 55.300 0.021 0.000 1.110 104 M CB -0.716 31.899 32.600 0.026 0.000 1.328 104 M HN 0.319 nan 8.290 nan 0.000 0.405 105 K N -0.424 119.982 120.400 0.010 0.000 2.063 105 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 105 K C 2.106 178.708 176.600 0.003 0.000 1.048 105 K CA 2.075 58.365 56.287 0.005 0.000 0.928 105 K CB -0.370 32.131 32.500 0.001 0.000 0.713 105 K HN 0.612 nan 8.250 nan 0.000 0.442 106 E N -0.277 119.926 120.200 0.005 0.000 2.058 106 E HA -0.227 4.122 4.350 -0.003 0.000 0.194 106 E C 1.793 178.396 176.600 0.005 0.000 0.997 106 E CA 1.218 57.620 56.400 0.004 0.000 0.801 106 E CB -0.160 29.543 29.700 0.005 0.000 0.746 106 E HN 0.446 nan 8.360 nan 0.000 0.450 107 A N 1.005 123.831 122.820 0.009 0.000 1.902 107 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 107 A C 2.219 179.806 177.584 0.004 0.000 1.181 107 A CA 1.156 53.200 52.037 0.012 0.000 0.623 107 A CB -0.652 18.361 19.000 0.021 0.000 0.818 107 A HN 0.311 nan 8.150 nan 0.000 0.443 108 L N -0.785 120.440 121.223 0.003 0.000 2.131 108 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 108 L C 2.517 179.380 176.870 -0.013 0.000 1.092 108 L CA 1.464 56.301 54.840 -0.005 0.000 0.759 108 L CB -0.605 41.455 42.059 0.002 0.000 0.903 108 L HN 0.489 nan 8.230 nan 0.000 0.435 109 E N 0.190 120.385 120.200 -0.008 0.000 2.107 109 E HA -0.229 4.120 4.350 -0.003 0.000 0.191 109 E C 2.106 178.698 176.600 -0.013 0.000 0.982 109 E CA 0.738 57.132 56.400 -0.011 0.000 0.809 109 E CB 0.037 29.733 29.700 -0.007 0.000 0.756 109 E HN 0.319 nan 8.360 nan 0.000 0.459 110 K N 1.032 121.426 120.400 -0.010 0.000 2.209 110 K HA -0.102 4.216 4.320 -0.003 0.000 0.204 110 K C 1.652 178.240 176.600 -0.021 0.000 1.048 110 K CA 0.737 57.018 56.287 -0.009 0.000 0.940 110 K CB 0.060 32.560 32.500 0.000 0.000 0.729 110 K HN 0.112 nan 8.250 nan 0.000 0.451 111 L N 1.201 122.402 121.223 -0.036 0.000 2.627 111 L HA 0.041 4.379 4.340 -0.003 0.000 0.233 111 L C -0.044 176.783 176.870 -0.071 0.000 1.144 111 L CA 0.199 54.993 54.840 -0.077 0.000 0.892 111 L CB -0.235 41.757 42.059 -0.111 0.000 1.039 111 L HN 0.274 nan 8.230 nan 0.000 0.442 112 Q N 0.520 120.295 119.800 -0.041 0.000 2.460 112 Q HA -0.182 4.157 4.340 -0.003 0.000 0.311 112 Q C -0.703 175.279 176.000 -0.030 0.000 1.396 112 Q CA 0.452 56.237 55.803 -0.031 0.000 0.838 112 Q CB -1.600 27.121 28.738 -0.029 0.000 1.140 112 Q HN 0.476 nan 8.270 nan 0.000 0.415 113 L N 0.189 121.397 121.223 -0.026 0.000 2.330 113 L HA 0.402 4.741 4.340 -0.003 0.000 0.271 113 L C 0.579 177.444 176.870 -0.008 0.000 1.013 113 L CA -0.848 53.982 54.840 -0.016 0.000 0.816 113 L CB 1.407 43.457 42.059 -0.016 0.000 1.287 113 L HN 0.176 nan 8.230 nan 0.000 0.435 114 N N 2.544 121.245 118.700 0.000 0.000 2.452 114 N HA 0.167 4.905 4.740 -0.003 0.000 0.266 114 N C -0.845 174.658 175.510 -0.012 0.000 1.209 114 N CA -0.331 52.716 53.050 -0.005 0.000 0.929 114 N CB 0.670 39.157 38.487 0.000 0.000 1.063 114 N HN 0.243 nan 8.380 nan 0.000 0.472 115 I N 2.994 123.551 120.570 -0.022 0.000 2.359 115 I HA 0.316 4.484 4.170 -0.003 0.000 0.294 115 I C 0.060 176.148 176.117 -0.049 0.000 0.987 115 I CA -0.630 60.654 61.300 -0.028 0.000 1.225 115 I CB 1.352 39.340 38.000 -0.020 0.000 1.366 115 I HN 0.180 nan 8.210 nan 0.000 0.466 116 V N 6.250 126.124 119.914 -0.066 0.000 2.577 116 V HA 0.370 4.488 4.120 -0.003 0.000 0.303 116 V C -0.250 175.799 176.094 -0.075 0.000 1.042 116 V CA -0.791 61.453 62.300 -0.093 0.000 0.872 116 V CB 2.200 33.924 31.823 -0.166 0.000 0.998 116 V HN 0.670 nan 8.190 nan 0.000 0.423 117 E N 3.984 124.147 120.200 -0.061 0.000 2.166 117 E HA 0.465 4.813 4.350 -0.003 0.000 0.275 117 E C -0.606 175.965 176.600 -0.048 0.000 0.941 117 E CA -0.676 55.697 56.400 -0.045 0.000 0.784 117 E CB 2.491 32.172 29.700 -0.031 0.000 1.115 117 E HN 0.636 nan 8.360 nan 0.000 0.399 118 M N 4.340 123.917 119.600 -0.040 0.000 2.201 118 M HA 0.094 4.573 4.480 -0.003 0.000 0.345 118 M C 0.176 176.462 176.300 -0.024 0.000 1.352 118 M CA -0.018 55.260 55.300 -0.037 0.000 1.218 118 M CB 0.172 32.753 32.600 -0.031 0.000 1.512 118 M HN 0.286 nan 8.290 nan 0.000 0.447 119 K N 1.360 121.746 120.400 -0.025 0.000 2.348 119 K HA 0.093 4.411 4.320 -0.003 0.000 0.194 119 K C -0.002 176.590 176.600 -0.014 0.000 1.052 119 K CA 0.131 56.407 56.287 -0.017 0.000 1.004 119 K CB 0.076 32.565 32.500 -0.018 0.000 0.873 119 K HN 0.615 nan 8.250 nan 0.000 0.523 120 D N 3.249 123.639 120.400 -0.017 0.000 2.536 120 D HA -0.102 4.537 4.640 -0.003 0.000 0.260 120 D C 0.774 177.070 176.300 -0.006 0.000 1.270 120 D CA 0.432 54.424 54.000 -0.013 0.000 0.934 120 D CB 0.719 41.510 40.800 -0.016 0.000 1.129 120 D HN 0.023 nan 8.370 nan 0.000 0.533 121 E N 3.082 123.279 120.200 -0.004 0.000 2.267 121 E HA -0.170 4.179 4.350 -0.003 0.000 0.197 121 E C 0.836 177.438 176.600 0.002 0.000 0.998 121 E CA 0.745 57.145 56.400 -0.000 0.000 0.830 121 E CB 0.083 29.783 29.700 -0.000 0.000 0.751 121 E HN 0.553 nan 8.360 nan 0.000 0.491 122 N N 0.071 118.772 118.700 0.001 0.000 2.280 122 N HA 0.097 4.836 4.740 -0.003 0.000 0.192 122 N C 0.065 175.578 175.510 0.006 0.000 1.109 122 N CA 0.160 53.212 53.050 0.004 0.000 0.855 122 N CB 0.780 39.269 38.487 0.003 0.000 0.974 122 N HN -0.032 nan 8.380 nan 0.000 0.482 123 A N 0.883 123.704 122.820 0.003 0.000 2.317 123 A HA 0.630 4.949 4.320 -0.003 0.000 0.327 123 A C 0.217 177.806 177.584 0.008 0.000 1.178 123 A CA -0.372 51.667 52.037 0.003 0.000 0.817 123 A CB 0.853 19.849 19.000 -0.006 0.000 1.189 123 A HN 0.123 nan 8.150 nan 0.000 0.489 124 T N -0.279 114.284 114.554 0.015 0.000 2.916 124 T HA 0.711 5.059 4.350 -0.003 0.000 0.305 124 T C -0.977 173.739 174.700 0.026 0.000 1.119 124 T CA -0.601 61.512 62.100 0.023 0.000 1.008 124 T CB 1.199 70.085 68.868 0.032 0.000 1.129 124 T HN 1.428 nan 8.240 nan 0.000 0.480 125 L N 1.454 122.694 121.223 0.028 0.000 2.705 125 L HA 0.556 4.894 4.340 -0.003 0.000 0.260 125 L C -2.138 174.744 176.870 0.020 0.000 0.921 125 L CA -0.529 54.326 54.840 0.025 0.000 0.948 125 L CB 1.985 44.051 42.059 0.012 0.000 1.427 125 L HN 0.723 nan 8.230 nan 0.000 0.432 126 D N 2.624 123.029 120.400 0.008 0.000 2.168 126 D HA 0.467 5.105 4.640 -0.003 0.000 0.246 126 D C 0.957 177.182 176.300 -0.126 0.000 1.050 126 D CA 0.427 54.398 54.000 -0.048 0.000 0.857 126 D CB 2.271 43.042 40.800 -0.048 0.000 1.169 126 D HN 0.672 nan 8.370 nan 0.000 0.453 127 G N 1.628 110.370 108.800 -0.098 0.000 2.470 127 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.220 127 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.220 127 G C 1.457 176.266 174.900 -0.152 0.000 1.121 127 G CA 0.690 45.745 45.100 -0.074 0.000 0.766 127 G HN 0.569 nan 8.290 nan 0.000 0.553 128 G N 0.219 108.795 108.800 -0.373 0.000 2.470 128 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.220 128 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.220 128 G C 1.276 175.961 174.900 -0.358 0.000 1.121 128 G CA 0.848 45.652 45.100 -0.492 0.000 0.766 128 G HN 0.350 nan 8.290 nan 0.000 0.553 129 D N -0.087 120.131 120.400 -0.303 0.000 2.349 129 D HA 0.077 4.715 4.640 -0.003 0.000 0.224 129 D C 0.299 176.600 176.300 0.001 0.000 1.029 129 D CA 0.212 54.167 54.000 -0.076 0.000 0.879 129 D CB 0.747 41.553 40.800 0.011 0.000 0.906 129 D HN 0.072 nan 8.370 nan 0.000 0.528 130 V N 2.198 122.117 119.914 0.008 0.000 2.347 130 V HA 0.217 4.335 4.120 -0.003 0.000 0.280 130 V C -0.156 176.020 176.094 0.138 0.000 1.021 130 V CA -0.828 61.540 62.300 0.113 0.000 0.847 130 V CB 1.897 33.802 31.823 0.137 0.000 0.990 130 V HN -0.075 nan 8.190 nan 0.000 0.444 131 L N 6.556 127.890 121.223 0.186 0.000 2.276 131 L HA 0.585 4.923 4.340 -0.003 0.000 0.286 131 L C -0.933 176.048 176.870 0.185 0.000 1.024 131 L CA -0.176 54.759 54.840 0.158 0.000 0.826 131 L CB 0.937 43.071 42.059 0.125 0.000 1.211 131 L HN 0.547 nan 8.230 nan 0.000 0.422 132 F N 3.902 123.808 119.950 -0.074 0.000 2.361 132 F HA 0.352 4.878 4.527 -0.002 0.000 0.364 132 F C 1.298 176.995 175.800 -0.171 0.000 1.120 132 F CA -0.385 57.404 58.000 -0.351 0.000 1.102 132 F CB 1.127 39.840 39.000 -0.478 0.000 1.183 132 F HN 0.694 nan 8.300 nan 0.000 0.476 133 T N 1.352 115.499 114.554 -0.679 0.000 3.085 133 T HA 0.267 4.615 4.350 -0.003 0.000 0.263 133 T C 1.544 175.526 174.700 -1.198 0.000 1.127 133 T CA 0.822 62.502 62.100 -0.700 0.000 1.103 133 T CB -0.253 68.331 68.868 -0.472 0.000 0.921 133 T HN 1.326 nan 8.240 nan 0.000 0.510 134 G N 1.388 109.124 108.800 -1.775 0.000 2.259 134 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.217 134 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.217 134 G C 1.186 175.780 174.900 -0.510 0.000 1.001 134 G CA 0.190 44.542 45.100 -1.246 0.000 0.627 134 G HN 0.534 nan 8.290 nan 0.000 0.501 135 R N 0.761 121.008 120.500 -0.421 0.000 2.221 135 R HA 0.369 4.707 4.340 -0.003 0.000 0.195 135 R C 0.926 177.272 176.300 0.077 0.000 0.956 135 R CA 1.149 57.182 56.100 -0.111 0.000 1.064 135 R CB 0.380 30.574 30.300 -0.177 0.000 1.049 135 R HN 0.687 nan 8.270 nan 0.000 0.534 136 E N -0.596 119.567 120.200 -0.061 0.000 2.447 136 E HA 0.257 4.606 4.350 -0.003 0.000 0.279 136 E C -1.352 175.092 176.600 -0.259 0.000 1.053 136 E CA -0.840 55.552 56.400 -0.013 0.000 0.840 136 E CB 0.994 30.621 29.700 -0.122 0.000 1.409 136 E HN -0.204 nan 8.360 nan 0.000 0.461 137 F N 0.246 120.127 119.950 -0.115 0.000 2.480 137 F HA 0.564 5.089 4.527 -0.002 0.000 0.329 137 F C -0.616 174.956 175.800 -0.381 0.000 1.091 137 F CA -0.661 57.274 58.000 -0.109 0.000 0.972 137 F CB 1.413 40.411 39.000 -0.003 0.000 1.150 137 F HN 0.308 nan 8.300 nan 0.000 0.467 138 F N 1.990 122.080 119.950 0.234 0.000 2.493 138 F HA 0.627 5.153 4.527 -0.002 0.000 0.329 138 F C -0.755 175.126 175.800 0.136 0.000 1.126 138 F CA -1.060 57.021 58.000 0.136 0.000 0.937 138 F CB 1.844 40.871 39.000 0.045 0.000 1.146 138 F HN -0.012 nan 8.300 nan 0.000 0.442 139 V N 2.802 122.881 119.914 0.274 0.000 2.409 139 V HA 0.554 4.672 4.120 -0.003 0.000 0.291 139 V C 0.310 176.495 176.094 0.152 0.000 1.020 139 V CA -0.953 61.454 62.300 0.178 0.000 0.848 139 V CB 1.509 33.407 31.823 0.124 0.000 0.990 139 V HN 0.882 nan 8.190 nan 0.000 0.430 140 G N 4.767 113.639 108.800 0.120 0.000 2.380 140 G HA2 0.498 4.456 3.960 -0.003 0.000 0.262 140 G HA3 0.498 4.456 3.960 -0.003 0.000 0.262 140 G C -0.446 174.518 174.900 0.106 0.000 1.243 140 G CA -0.424 44.744 45.100 0.114 0.000 0.865 140 G HN 0.648 nan 8.290 nan 0.000 0.513 141 L N 3.139 124.425 121.223 0.105 0.000 2.261 141 L HA 0.402 4.741 4.340 -0.003 0.000 0.289 141 L C 0.739 177.663 176.870 0.090 0.000 1.059 141 L CA -0.350 54.542 54.840 0.087 0.000 0.816 141 L CB 0.648 42.754 42.059 0.077 0.000 1.191 141 L HN 0.720 nan 8.230 nan 0.000 0.431 142 S N 2.168 117.922 115.700 0.090 0.000 2.911 142 S HA 0.470 4.938 4.470 -0.003 0.000 0.319 142 S C 0.519 175.159 174.600 0.068 0.000 1.154 142 S CA -0.936 57.316 58.200 0.087 0.000 0.857 142 S CB 1.459 64.728 63.200 0.115 0.000 1.279 142 S HN 0.359 nan 8.310 nan 0.000 0.593 143 K N -0.011 120.421 120.400 0.054 0.000 2.504 143 K HA 0.194 4.512 4.320 -0.003 0.000 0.195 143 K C 1.229 177.858 176.600 0.049 0.000 1.036 143 K CA 0.544 56.854 56.287 0.039 0.000 0.984 143 K CB -0.223 32.289 32.500 0.019 0.000 0.788 143 K HN 0.423 nan 8.250 nan 0.000 0.488 144 R N -0.519 120.028 120.500 0.079 0.000 2.316 144 R HA 0.118 4.457 4.340 -0.003 0.000 0.201 144 R C -0.116 176.241 176.300 0.096 0.000 0.888 144 R CA 0.510 56.673 56.100 0.104 0.000 1.041 144 R CB 1.018 31.430 30.300 0.187 0.000 1.115 144 R HN -0.109 nan 8.270 nan 0.000 0.559 145 T N 0.980 115.589 114.554 0.091 0.000 2.879 145 T HA 0.381 4.729 4.350 -0.003 0.000 0.290 145 T C -1.051 173.684 174.700 0.059 0.000 0.993 145 T CA -1.016 61.126 62.100 0.069 0.000 0.975 145 T CB 1.591 70.502 68.868 0.072 0.000 0.981 145 T HN 0.189 nan 8.240 nan 0.000 0.439 146 N N 1.353 120.080 118.700 0.045 0.000 2.525 146 N HA 0.344 5.083 4.740 -0.003 0.000 0.288 146 N C 1.010 176.541 175.510 0.035 0.000 1.242 146 N CA -0.972 52.102 53.050 0.039 0.000 0.905 146 N CB 0.637 39.143 38.487 0.031 0.000 1.258 146 N HN 0.322 nan 8.380 nan 0.000 0.551 147 Q N -0.096 119.724 119.800 0.034 0.000 2.112 147 Q HA -0.181 4.158 4.340 -0.003 0.000 0.206 147 Q C 1.785 177.797 176.000 0.020 0.000 0.987 147 Q CA 1.910 57.731 55.803 0.031 0.000 0.858 147 Q CB -0.200 28.556 28.738 0.029 0.000 0.905 147 Q HN 0.644 nan 8.270 nan 0.000 0.420 148 R N -0.442 120.066 120.500 0.015 0.000 2.081 148 R HA -0.029 4.309 4.340 -0.003 0.000 0.235 148 R C 2.149 178.448 176.300 -0.001 0.000 1.131 148 R CA 1.986 58.089 56.100 0.005 0.000 0.960 148 R CB -1.250 29.052 30.300 0.004 0.000 0.856 148 R HN 0.416 nan 8.270 nan 0.000 0.436 149 G N -0.447 108.356 108.800 0.004 0.000 2.418 149 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.217 149 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.217 149 G C 1.560 176.455 174.900 -0.009 0.000 1.158 149 G CA 0.919 46.018 45.100 -0.002 0.000 0.771 149 G HN 0.497 nan 8.290 nan 0.000 0.545 150 A N 0.986 123.809 122.820 0.006 0.000 1.902 150 A HA -0.018 4.301 4.320 -0.003 0.000 0.217 150 A C 2.169 179.745 177.584 -0.013 0.000 1.181 150 A CA 1.899 53.940 52.037 0.006 0.000 0.623 150 A CB -0.382 18.638 19.000 0.033 0.000 0.818 150 A HN 0.477 nan 8.150 nan 0.000 0.443 151 E N -0.251 119.944 120.200 -0.009 0.000 2.110 151 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 151 E C 1.841 178.414 176.600 -0.045 0.000 0.988 151 E CA 1.216 57.605 56.400 -0.018 0.000 0.804 151 E CB -0.313 29.382 29.700 -0.009 0.000 0.745 151 E HN 0.704 nan 8.360 nan 0.000 0.458 152 I N 1.055 121.594 120.570 -0.053 0.000 2.315 152 I HA -0.234 3.934 4.170 -0.003 0.000 0.248 152 I C 2.536 178.572 176.117 -0.134 0.000 1.117 152 I CA 0.665 61.915 61.300 -0.084 0.000 1.404 152 I CB -0.107 37.850 38.000 -0.071 0.000 1.071 152 I HN 0.138 nan 8.210 nan 0.000 0.419 153 L N 0.810 121.961 121.223 -0.120 0.000 2.056 153 L HA -0.172 4.167 4.340 -0.003 0.000 0.207 153 L C 2.728 179.484 176.870 -0.190 0.000 1.078 153 L CA 1.635 56.374 54.840 -0.169 0.000 0.749 153 L CB -0.291 41.694 42.059 -0.123 0.000 0.901 153 L HN 0.195 nan 8.230 nan 0.000 0.433 154 A N -0.494 122.257 122.820 -0.115 0.000 1.933 154 A HA -0.319 4.000 4.320 -0.003 0.000 0.218 154 A C 1.930 179.470 177.584 -0.073 0.000 1.175 154 A CA 2.094 54.095 52.037 -0.061 0.000 0.628 154 A CB -0.865 18.127 19.000 -0.013 0.000 0.814 154 A HN 0.623 nan 8.150 nan 0.000 0.444 155 D N -1.483 118.854 120.400 -0.106 0.000 2.264 155 D HA -0.069 4.570 4.640 -0.003 0.000 0.208 155 D C 1.753 177.939 176.300 -0.190 0.000 0.966 155 D CA 1.640 55.574 54.000 -0.110 0.000 0.864 155 D CB 0.055 40.798 40.800 -0.096 0.000 0.933 155 D HN 0.378 nan 8.370 nan 0.000 0.499 156 T N -1.101 113.246 114.554 -0.345 0.000 2.937 156 T HA 0.048 4.396 4.350 -0.003 0.000 0.260 156 T C 0.371 174.614 174.700 -0.761 0.000 1.051 156 T CA 0.534 62.257 62.100 -0.629 0.000 1.141 156 T CB -0.054 68.240 68.868 -0.956 0.000 0.879 156 T HN 0.101 nan 8.240 nan 0.000 0.459 157 F N 1.591 121.467 119.950 -0.123 0.000 2.532 157 F HA 0.441 4.966 4.527 -0.002 0.000 0.313 157 F C 1.190 177.054 175.800 0.106 0.000 1.301 157 F CA -0.893 57.097 58.000 -0.017 0.000 1.154 157 F CB 0.299 39.203 39.000 -0.160 0.000 1.335 157 F HN -0.142 nan 8.300 nan 0.000 0.542 158 K N 0.327 120.814 120.400 0.145 0.000 2.218 158 K HA -0.198 4.120 4.320 -0.003 0.000 0.205 158 K C 1.243 177.940 176.600 0.161 0.000 1.046 158 K CA 1.652 58.010 56.287 0.119 0.000 0.933 158 K CB -0.113 32.418 32.500 0.051 0.000 0.728 158 K HN 0.482 nan 8.250 nan 0.000 0.454 159 D N -0.803 119.733 120.400 0.226 0.000 2.336 159 D HA -0.092 4.547 4.640 -0.003 0.000 0.229 159 D C -0.319 175.987 176.300 0.010 0.000 1.061 159 D CA 0.295 54.354 54.000 0.100 0.000 0.875 159 D CB -0.132 40.692 40.800 0.040 0.000 0.904 159 D HN 0.101 nan 8.370 nan 0.000 0.525 160 Y N 0.470 120.896 120.300 0.210 0.000 2.425 160 Y HA 0.550 5.099 4.550 -0.003 0.000 0.344 160 Y C 0.344 176.374 175.900 0.217 0.000 0.969 160 Y CA -1.572 56.682 58.100 0.257 0.000 1.052 160 Y CB 1.914 40.665 38.460 0.486 0.000 1.215 160 Y HN -0.033 nan 8.280 nan 0.000 0.451 161 A N 2.382 125.368 122.820 0.277 0.000 2.462 161 A HA 0.587 4.905 4.320 -0.003 0.000 0.243 161 A C -0.808 176.892 177.584 0.194 0.000 1.076 161 A CA -0.246 51.891 52.037 0.166 0.000 0.773 161 A CB 0.084 19.129 19.000 0.076 0.000 1.010 161 A HN 0.526 nan 8.150 nan 0.000 0.493 162 V N 2.459 122.448 119.914 0.126 0.000 2.577 162 V HA 0.619 4.737 4.120 -0.003 0.000 0.303 162 V C -0.093 176.033 176.094 0.054 0.000 1.042 162 V CA -0.125 62.237 62.300 0.103 0.000 0.872 162 V CB 1.744 33.620 31.823 0.089 0.000 0.998 162 V HN 1.181 nan 8.190 nan 0.000 0.423 163 S N 1.912 117.631 115.700 0.033 0.000 2.548 163 S HA 0.832 5.301 4.470 -0.003 0.000 0.286 163 S C -0.335 174.385 174.600 0.199 0.000 1.098 163 S CA -0.621 57.649 58.200 0.117 0.000 0.930 163 S CB 2.092 65.390 63.200 0.163 0.000 1.070 163 S HN 0.912 nan 8.310 nan 0.000 0.480 164 T N -1.248 113.412 114.554 0.177 0.000 2.934 164 T HA 0.782 5.131 4.350 -0.003 0.000 0.283 164 T C -0.413 174.397 174.700 0.183 0.000 1.005 164 T CA -0.821 61.382 62.100 0.171 0.000 1.041 164 T CB 1.402 70.340 68.868 0.116 0.000 1.042 164 T HN 1.312 nan 8.240 nan 0.000 0.505 165 V N 2.093 122.105 119.914 0.162 0.000 2.851 165 V HA 0.573 4.691 4.120 -0.003 0.000 0.307 165 V C -2.947 173.220 176.094 0.122 0.000 1.129 165 V CA -2.390 59.992 62.300 0.137 0.000 0.932 165 V CB 2.372 34.275 31.823 0.133 0.000 1.024 165 V HN 0.852 nan 8.190 nan 0.000 0.426 166 P HA 0.254 nan 4.420 nan 0.000 0.271 166 P C -1.116 176.259 177.300 0.124 0.000 1.216 166 P CA 0.041 63.197 63.100 0.093 0.000 0.771 166 P CB 0.830 32.569 31.700 0.064 0.000 0.864 167 V N 5.102 125.094 119.914 0.131 0.000 2.311 167 V HA 0.319 4.438 4.120 -0.003 0.000 0.275 167 V C 0.133 176.298 176.094 0.120 0.000 1.022 167 V CA -0.428 61.981 62.300 0.182 0.000 0.830 167 V CB 1.533 33.465 31.823 0.182 0.000 1.012 167 V HN 0.303 nan 8.190 nan 0.000 0.452 168 V N 4.315 124.281 119.914 0.087 0.000 2.680 168 V HA 0.549 4.667 4.120 -0.003 0.000 0.309 168 V C 0.111 176.212 176.094 0.011 0.000 1.052 168 V CA -0.324 61.996 62.300 0.034 0.000 0.908 168 V CB 1.785 33.609 31.823 0.002 0.000 1.001 168 V HN 0.980 nan 8.190 nan 0.000 0.431 169 D N 3.341 123.748 120.400 0.012 0.000 2.772 169 D HA -0.165 4.474 4.640 -0.003 0.000 0.233 169 D C -0.118 176.199 176.300 0.029 0.000 1.143 169 D CA 1.340 55.341 54.000 0.002 0.000 0.700 169 D CB -0.917 39.865 40.800 -0.031 0.000 1.076 169 D HN 1.283 nan 8.370 nan 0.000 0.430 170 A N -0.918 121.944 122.820 0.069 0.000 2.594 170 A HA 0.481 4.799 4.320 -0.003 0.000 0.296 170 A C 0.359 177.982 177.584 0.064 0.000 1.056 170 A CA -0.466 51.641 52.037 0.116 0.000 0.693 170 A CB 0.905 20.090 19.000 0.309 0.000 1.278 170 A HN 0.037 nan 8.150 nan 0.000 0.408 171 L N 1.042 122.254 121.223 -0.019 0.000 2.005 171 L HA 0.217 4.555 4.340 -0.003 0.000 0.207 171 L C 0.724 177.477 176.870 -0.195 0.000 1.072 171 L CA 2.213 56.945 54.840 -0.179 0.000 0.744 171 L CB -0.512 41.341 42.059 -0.344 0.000 0.895 171 L HN 0.790 nan 8.230 nan 0.000 0.433 172 H N -2.844 116.231 119.070 0.008 0.000 2.834 172 H HA 0.253 4.807 4.556 -0.003 0.000 0.369 172 H C 0.447 175.696 175.328 -0.131 0.000 1.174 172 H CA -0.543 55.482 56.048 -0.037 0.000 1.165 172 H CB 1.525 31.247 29.762 -0.066 0.000 1.820 172 H HN 0.028 nan 8.280 nan 0.000 0.558 173 L N 1.333 122.537 121.223 -0.031 0.000 2.012 173 L HA -0.128 4.211 4.340 -0.003 0.000 0.210 173 L C 1.258 177.688 176.870 -0.734 0.000 1.073 173 L CA 1.906 56.533 54.840 -0.354 0.000 0.748 173 L CB -0.366 41.602 42.059 -0.152 0.000 0.891 173 L HN 0.506 nan 8.230 nan 0.000 0.431 174 K N -0.694 119.503 120.400 -0.339 0.000 2.569 174 K HA 0.084 4.403 4.320 -0.003 0.000 0.193 174 K C 1.670 178.143 176.600 -0.213 0.000 1.026 174 K CA 0.480 56.596 56.287 -0.286 0.000 1.093 174 K CB -0.038 32.386 32.500 -0.127 0.000 0.849 174 K HN 0.308 nan 8.250 nan 0.000 0.509 175 S N 0.692 116.260 115.700 -0.218 0.000 2.515 175 S HA -0.052 4.416 4.470 -0.003 0.000 0.231 175 S C 0.775 175.401 174.600 0.044 0.000 0.987 175 S CA 0.618 58.800 58.200 -0.030 0.000 0.936 175 S CB -0.030 63.216 63.200 0.076 0.000 0.766 175 S HN 0.509 nan 8.310 nan 0.000 0.528 176 F N -0.341 119.612 119.950 0.006 0.000 2.856 176 F HA 0.573 5.098 4.527 -0.003 0.000 0.333 176 F C -0.122 175.668 175.800 -0.017 0.000 1.200 176 F CA -1.695 56.297 58.000 -0.013 0.000 1.128 176 F CB -0.493 38.496 39.000 -0.019 0.000 1.172 176 F HN 0.202 nan 8.300 nan 0.000 0.511 177 C N -0.206 119.010 119.300 -0.140 0.000 3.253 177 C HA 0.899 5.358 4.460 -0.003 0.000 0.342 177 C C -0.677 174.267 174.990 -0.078 0.000 1.306 177 C CA -0.372 58.603 59.018 -0.072 0.000 1.207 177 C CB 1.326 29.009 27.740 -0.096 0.000 1.479 177 C HN 1.155 nan 8.230 nan 0.000 0.469 178 S N 1.152 116.838 115.700 -0.023 0.000 2.645 178 S HA 0.604 5.073 4.470 -0.003 0.000 0.268 178 S C -1.323 173.297 174.600 0.033 0.000 1.110 178 S CA -0.756 57.449 58.200 0.009 0.000 0.823 178 S CB 0.697 63.919 63.200 0.037 0.000 1.091 178 S HN 1.143 nan 8.310 nan 0.000 0.466 179 M N 1.712 121.356 119.600 0.074 0.000 2.200 179 M HA 0.551 5.030 4.480 -0.003 0.000 0.355 179 M C 1.044 177.417 176.300 0.122 0.000 1.283 179 M CA -0.159 55.198 55.300 0.094 0.000 1.124 179 M CB 0.579 33.323 32.600 0.240 0.000 1.625 179 M HN 1.101 nan 8.290 nan 0.000 0.463 180 A N 2.135 124.982 122.820 0.044 0.000 2.419 180 A HA 0.617 4.935 4.320 -0.003 0.000 0.233 180 A C 0.798 178.305 177.584 -0.127 0.000 1.217 180 A CA 0.534 52.606 52.037 0.058 0.000 0.944 180 A CB 0.375 19.422 19.000 0.079 0.000 1.025 180 A HN 0.857 nan 8.150 nan 0.000 0.524 181 G N -1.649 106.930 108.800 -0.367 0.000 2.576 181 G HA2 0.455 4.414 3.960 -0.003 0.000 0.290 181 G HA3 0.455 4.414 3.960 -0.003 0.000 0.290 181 G C -2.650 172.012 174.900 -0.396 0.000 1.442 181 G CA -0.519 44.183 45.100 -0.665 0.000 0.792 181 G HN -0.185 nan 8.290 nan 0.000 0.491 182 P HA -0.146 nan 4.420 nan 0.000 0.218 182 P C 0.833 178.009 177.300 -0.206 0.000 1.152 182 P CA 1.775 64.865 63.100 -0.017 0.000 0.857 182 P CB 0.320 32.064 31.700 0.074 0.000 0.787 183 N N -2.513 116.132 118.700 -0.092 0.000 2.387 183 N HA 0.148 4.886 4.740 -0.003 0.000 0.259 183 N C -1.243 174.316 175.510 0.083 0.000 1.369 183 N CA -0.240 52.838 53.050 0.046 0.000 0.867 183 N CB -0.056 38.467 38.487 0.061 0.000 1.341 183 N HN -0.133 nan 8.380 nan 0.000 0.495 184 L N 1.099 122.311 121.223 -0.019 0.000 2.356 184 L HA 0.647 4.986 4.340 -0.003 0.000 0.277 184 L C -1.214 175.628 176.870 -0.046 0.000 0.996 184 L CA -0.564 54.259 54.840 -0.029 0.000 0.822 184 L CB 1.193 43.209 42.059 -0.073 0.000 1.256 184 L HN 0.036 nan 8.230 nan 0.000 0.413 185 I N 5.341 125.885 120.570 -0.044 0.000 2.330 185 I HA 0.490 4.658 4.170 -0.003 0.000 0.289 185 I C 0.276 176.371 176.117 -0.035 0.000 1.001 185 I CA -0.667 60.591 61.300 -0.070 0.000 1.193 185 I CB 1.690 39.608 38.000 -0.137 0.000 1.345 185 I HN 0.787 nan 8.210 nan 0.000 0.461 186 A N 7.335 130.156 122.820 0.002 0.000 2.409 186 A HA 0.564 4.882 4.320 -0.003 0.000 0.267 186 A C -0.643 176.951 177.584 0.016 0.000 1.127 186 A CA 0.001 52.053 52.037 0.025 0.000 0.795 186 A CB 0.290 19.371 19.000 0.136 0.000 1.061 186 A HN 0.605 nan 8.150 nan 0.000 0.502 187 I N 1.855 122.426 120.570 0.002 0.000 2.647 187 I HA 0.646 4.814 4.170 -0.003 0.000 0.295 187 I C 0.645 176.780 176.117 0.030 0.000 1.078 187 I CA -0.109 61.216 61.300 0.042 0.000 1.048 187 I CB 1.972 39.984 38.000 0.020 0.000 1.239 187 I HN 0.708 nan 8.210 nan 0.000 0.421 188 G N 3.153 112.006 108.800 0.088 0.000 2.636 188 G HA2 0.319 4.278 3.960 -0.003 0.000 0.246 188 G HA3 0.319 4.278 3.960 -0.003 0.000 0.246 188 G C 0.658 175.543 174.900 -0.026 0.000 1.216 188 G CA 0.253 45.372 45.100 0.031 0.000 0.854 188 G HN 0.865 nan 8.290 nan 0.000 0.572 189 S N -0.659 115.017 115.700 -0.040 0.000 2.496 189 S HA 0.037 4.505 4.470 -0.003 0.000 0.224 189 S C 1.572 176.134 174.600 -0.063 0.000 0.996 189 S CA 0.534 58.704 58.200 -0.051 0.000 0.927 189 S CB -0.451 62.723 63.200 -0.044 0.000 0.774 189 S HN 1.119 nan 8.310 nan 0.000 0.524 190 S N 1.134 116.788 115.700 -0.076 0.000 2.572 190 S HA 0.108 4.576 4.470 -0.003 0.000 0.267 190 S C 0.908 175.436 174.600 -0.120 0.000 1.361 190 S CA -0.103 58.039 58.200 -0.096 0.000 1.009 190 S CB 0.533 63.661 63.200 -0.120 0.000 0.888 190 S HN 0.499 nan 8.310 nan 0.000 0.553 191 E N 0.886 121.021 120.200 -0.108 0.000 2.077 191 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 191 E C 2.184 178.697 176.600 -0.146 0.000 0.989 191 E CA 1.469 57.807 56.400 -0.104 0.000 0.800 191 E CB -0.279 29.374 29.700 -0.078 0.000 0.746 191 E HN 0.898 nan 8.360 nan 0.000 0.452 192 S N 0.327 115.910 115.700 -0.195 0.000 2.383 192 S HA -0.058 4.411 4.470 -0.003 0.000 0.227 192 S C 2.173 176.506 174.600 -0.444 0.000 1.026 192 S CA 0.805 58.842 58.200 -0.271 0.000 0.981 192 S CB -0.149 62.882 63.200 -0.282 0.000 0.818 192 S HN 0.342 nan 8.310 nan 0.000 0.472 193 A N 2.022 124.519 122.820 -0.538 0.000 1.855 193 A HA -0.079 4.240 4.320 -0.003 0.000 0.215 193 A C 2.427 179.867 177.584 -0.239 0.000 1.191 193 A CA 1.370 53.026 52.037 -0.635 0.000 0.613 193 A CB -0.738 18.041 19.000 -0.367 0.000 0.829 193 A HN 0.468 nan 8.150 nan 0.000 0.442 194 Q N -0.251 119.453 119.800 -0.160 0.000 2.135 194 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 194 Q C 2.051 178.000 176.000 -0.084 0.000 0.981 194 Q CA 1.840 57.587 55.803 -0.092 0.000 0.856 194 Q CB -0.377 28.314 28.738 -0.078 0.000 0.902 194 Q HN 0.795 nan 8.270 nan 0.000 0.425 195 K N 0.405 120.742 120.400 -0.105 0.000 2.026 195 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 195 K C 2.065 178.631 176.600 -0.057 0.000 1.048 195 K CA 1.107 57.349 56.287 -0.076 0.000 0.929 195 K CB -0.065 32.387 32.500 -0.081 0.000 0.713 195 K HN 0.123 nan 8.250 nan 0.000 0.439 196 A N 1.464 124.243 122.820 -0.068 0.000 1.883 196 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 196 A C 2.066 179.645 177.584 -0.009 0.000 1.186 196 A CA 1.575 53.623 52.037 0.017 0.000 0.624 196 A CB -0.733 18.365 19.000 0.164 0.000 0.822 196 A HN 0.407 nan 8.150 nan 0.000 0.444 197 L N -0.093 121.118 121.223 -0.020 0.000 2.046 197 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 197 L C 2.277 179.093 176.870 -0.091 0.000 1.077 197 L CA 2.665 57.456 54.840 -0.083 0.000 0.747 197 L CB -0.579 41.447 42.059 -0.056 0.000 0.896 197 L HN 0.475 nan 8.230 nan 0.000 0.432 198 K N -0.402 119.966 120.400 -0.054 0.000 2.063 198 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 198 K C 2.093 178.678 176.600 -0.025 0.000 1.048 198 K CA 2.002 58.267 56.287 -0.036 0.000 0.928 198 K CB -0.235 32.248 32.500 -0.029 0.000 0.713 198 K HN 0.432 nan 8.250 nan 0.000 0.442 199 I N 0.662 121.218 120.570 -0.023 0.000 2.179 199 I HA -0.327 3.841 4.170 -0.003 0.000 0.242 199 I C 2.488 178.607 176.117 0.004 0.000 1.088 199 I CA 1.331 62.633 61.300 0.005 0.000 1.357 199 I CB -0.238 37.774 38.000 0.019 0.000 1.051 199 I HN 0.287 nan 8.210 nan 0.000 0.409 200 M N -0.197 119.340 119.600 -0.105 0.000 2.065 200 M HA -0.277 4.201 4.480 -0.003 0.000 0.259 200 M C 2.463 178.722 176.300 -0.069 0.000 1.071 200 M CA 1.878 57.009 55.300 -0.281 0.000 1.109 200 M CB -0.564 31.451 32.600 -0.975 0.000 1.313 200 M HN 0.144 nan 8.290 nan 0.000 0.408 201 Q N 0.839 120.594 119.800 -0.075 0.000 2.112 201 Q HA -0.249 4.090 4.340 -0.003 0.000 0.206 201 Q C 1.930 177.996 176.000 0.110 0.000 0.987 201 Q CA 1.959 57.804 55.803 0.070 0.000 0.858 201 Q CB -0.564 28.192 28.738 0.031 0.000 0.905 201 Q HN 0.477 nan 8.270 nan 0.000 0.420 202 Q N -0.859 118.985 119.800 0.074 0.000 2.170 202 Q HA -0.173 4.165 4.340 -0.003 0.000 0.203 202 Q C 1.745 177.815 176.000 0.117 0.000 0.976 202 Q CA 1.671 57.520 55.803 0.077 0.000 0.858 202 Q CB -0.074 28.696 28.738 0.053 0.000 0.907 202 Q HN 0.476 nan 8.270 nan 0.000 0.433 203 M N 0.169 119.876 119.600 0.178 0.000 2.236 203 M HA -0.007 4.471 4.480 -0.003 0.000 0.266 203 M C 1.128 177.564 176.300 0.227 0.000 1.070 203 M CA 0.509 55.938 55.300 0.215 0.000 1.137 203 M CB 0.179 32.966 32.600 0.312 0.000 1.378 203 M HN -0.011 nan 8.290 nan 0.000 0.426 204 S N 0.280 116.164 115.700 0.307 0.000 2.610 204 S HA 0.086 4.554 4.470 -0.003 0.000 0.273 204 S C 0.553 175.255 174.600 0.170 0.000 1.274 204 S CA -0.562 57.810 58.200 0.286 0.000 1.023 204 S CB 0.604 64.111 63.200 0.512 0.000 0.962 204 S HN 0.505 nan 8.310 nan 0.000 0.523 205 D N 1.295 121.770 120.400 0.125 0.000 2.349 205 D HA 0.047 4.685 4.640 -0.003 0.000 0.214 205 D C 0.188 176.519 176.300 0.051 0.000 1.063 205 D CA 0.156 54.198 54.000 0.070 0.000 0.847 205 D CB -0.353 40.477 40.800 0.051 0.000 0.933 205 D HN 0.580 nan 8.370 nan 0.000 0.513 206 H N 0.677 119.701 119.070 -0.077 0.000 2.481 206 H HA 0.391 4.945 4.556 -0.002 0.000 0.333 206 H C -0.600 174.543 175.328 -0.308 0.000 1.066 206 H CA -0.884 55.016 56.048 -0.246 0.000 1.209 206 H CB 1.101 30.610 29.762 -0.422 0.000 1.445 206 H HN -0.176 nan 8.280 nan 0.000 0.488 207 R N 5.390 125.455 120.500 -0.726 0.000 2.242 207 R HA 0.137 4.476 4.340 -0.003 0.000 0.334 207 R C -1.099 174.840 176.300 -0.602 0.000 1.071 207 R CA -0.273 55.544 56.100 -0.473 0.000 0.922 207 R CB -0.027 30.083 30.300 -0.316 0.000 1.023 207 R HN 0.598 nan 8.270 nan 0.000 0.458 208 Y N 2.431 122.634 120.300 -0.162 0.000 2.320 208 Y HA 0.144 4.692 4.550 -0.003 0.000 0.324 208 Y C 0.666 176.509 175.900 -0.095 0.000 1.190 208 Y CA -0.297 57.751 58.100 -0.086 0.000 1.215 208 Y CB 1.052 39.501 38.460 -0.017 0.000 1.221 208 Y HN 0.527 nan 8.280 nan 0.000 0.486 209 D N 2.055 122.502 120.400 0.078 0.000 2.354 209 D HA 0.258 4.896 4.640 -0.003 0.000 0.247 209 D C -0.601 175.709 176.300 0.017 0.000 1.138 209 D CA -0.345 53.662 54.000 0.012 0.000 0.958 209 D CB 1.309 42.101 40.800 -0.013 0.000 1.144 209 D HN 0.551 nan 8.370 nan 0.000 0.458 210 K N -0.560 119.830 120.400 -0.018 0.000 2.477 210 K HA 0.626 4.944 4.320 -0.003 0.000 0.255 210 K C -1.629 174.938 176.600 -0.055 0.000 0.952 210 K CA -1.007 55.260 56.287 -0.033 0.000 0.826 210 K CB 1.654 34.135 32.500 -0.033 0.000 1.331 210 K HN 0.172 nan 8.250 nan 0.000 0.437 211 L N 1.850 123.033 121.223 -0.068 0.000 2.388 211 L HA 0.355 4.694 4.340 -0.003 0.000 0.267 211 L C -1.203 175.595 176.870 -0.120 0.000 0.995 211 L CA 0.130 54.906 54.840 -0.107 0.000 0.864 211 L CB 1.767 43.748 42.059 -0.130 0.000 1.216 211 L HN 0.822 nan 8.230 nan 0.000 0.430 212 T N 3.873 118.359 114.554 -0.113 0.000 2.814 212 T HA 0.369 4.718 4.350 -0.003 0.000 0.297 212 T C -0.412 174.201 174.700 -0.146 0.000 0.956 212 T CA 0.037 62.075 62.100 -0.102 0.000 1.123 212 T CB 1.194 70.015 68.868 -0.078 0.000 0.902 212 T HN 0.386 nan 8.240 nan 0.000 0.528 213 V N 7.364 127.197 119.914 -0.135 0.000 2.459 213 V HA 0.361 4.480 4.120 -0.003 0.000 0.295 213 V C -1.494 174.547 176.094 -0.088 0.000 1.029 213 V CA -2.433 59.770 62.300 -0.163 0.000 0.874 213 V CB 2.049 33.758 31.823 -0.190 0.000 0.985 213 V HN 0.624 nan 8.190 nan 0.000 0.438 214 P HA -0.120 nan 4.420 nan 0.000 0.216 214 P C 0.039 177.337 177.300 -0.004 0.000 1.150 214 P CA 1.229 64.312 63.100 -0.028 0.000 0.843 214 P CB 0.219 31.913 31.700 -0.011 0.000 0.787 215 D N 0.526 120.923 120.400 -0.004 0.000 2.373 215 D HA 0.064 4.703 4.640 -0.003 0.000 0.227 215 D C 0.554 176.816 176.300 -0.063 0.000 1.091 215 D CA -0.303 53.697 54.000 -0.001 0.000 0.840 215 D CB 1.149 41.969 40.800 0.032 0.000 1.060 215 D HN -0.115 nan 8.370 nan 0.000 0.502 216 D N 0.930 121.323 120.400 -0.011 0.000 2.154 216 D HA -0.203 4.436 4.640 -0.003 0.000 0.190 216 D C 2.203 178.510 176.300 0.012 0.000 1.003 216 D CA 1.942 55.962 54.000 0.032 0.000 0.849 216 D CB -0.149 40.692 40.800 0.068 0.000 0.942 216 D HN 0.483 nan 8.370 nan 0.000 0.446 217 T N -1.902 112.620 114.554 -0.053 0.000 2.929 217 T HA 0.009 4.357 4.350 -0.003 0.000 0.271 217 T C 1.810 176.385 174.700 -0.208 0.000 1.085 217 T CA 1.175 63.219 62.100 -0.094 0.000 1.125 217 T CB -0.263 68.563 68.868 -0.070 0.000 0.874 217 T HN 0.125 nan 8.240 nan 0.000 0.494 218 A N 0.774 123.385 122.820 -0.348 0.000 2.206 218 A HA 0.663 4.981 4.320 -0.003 0.000 0.211 218 A C 2.483 180.089 177.584 0.038 0.000 1.158 218 A CA 0.802 52.678 52.037 -0.268 0.000 0.761 218 A CB -0.802 17.991 19.000 -0.345 0.000 0.801 218 A HN 0.699 nan 8.150 nan 0.000 0.473 219 A N -0.097 122.739 122.820 0.026 0.000 2.167 219 A HA 0.020 4.338 4.320 -0.003 0.000 0.214 219 A C 1.085 178.730 177.584 0.101 0.000 1.151 219 A CA 0.194 52.292 52.037 0.100 0.000 0.735 219 A CB -0.317 18.725 19.000 0.070 0.000 0.802 219 A HN 0.469 nan 8.150 nan 0.000 0.467 220 N N 0.997 119.728 118.700 0.051 0.000 2.437 220 N HA 0.307 5.046 4.740 -0.003 0.000 0.243 220 N C -0.536 175.005 175.510 0.051 0.000 1.041 220 N CA 0.346 53.417 53.050 0.035 0.000 0.940 220 N CB 0.623 39.115 38.487 0.007 0.000 1.133 220 N HN 0.522 nan 8.380 nan 0.000 0.506 221 C N 2.515 121.848 119.300 0.055 0.000 3.213 221 C HA 0.694 5.153 4.460 -0.003 0.000 0.319 221 C C -0.297 174.723 174.990 0.051 0.000 1.386 221 C CA -1.078 57.954 59.018 0.024 0.000 1.494 221 C CB 0.475 28.174 27.740 -0.069 0.000 1.905 221 C HN 0.556 nan 8.230 nan 0.000 0.456 222 I N 1.658 122.249 120.570 0.035 0.000 2.382 222 I HA 0.349 4.518 4.170 -0.003 0.000 0.286 222 I C -1.101 175.050 176.117 0.058 0.000 1.002 222 I CA -0.267 61.056 61.300 0.039 0.000 1.135 222 I CB 1.261 39.251 38.000 -0.016 0.000 1.288 222 I HN 0.785 nan 8.210 nan 0.000 0.448 223 Y N 7.827 128.119 120.300 -0.015 0.000 2.342 223 Y HA 0.768 5.317 4.550 -0.003 0.000 0.334 223 Y C -1.424 174.431 175.900 -0.076 0.000 1.067 223 Y CA -0.579 57.521 58.100 0.000 0.000 1.128 223 Y CB 1.104 39.599 38.460 0.059 0.000 1.200 223 Y HN 0.419 nan 8.280 nan 0.000 0.464 224 L N 5.184 125.806 121.223 -1.001 0.000 2.424 224 L HA 0.391 4.730 4.340 -0.003 0.000 0.258 224 L C -1.209 175.108 176.870 -0.922 0.000 0.995 224 L CA -1.043 53.305 54.840 -0.820 0.000 0.821 224 L CB 2.251 44.070 42.059 -0.400 0.000 1.383 224 L HN 0.633 nan 8.230 nan 0.000 0.410 225 N N 3.026 121.378 118.700 -0.580 0.000 2.626 225 N HA 0.345 5.083 4.740 -0.003 0.000 0.242 225 N C -1.229 174.155 175.510 -0.209 0.000 1.005 225 N CA -0.439 52.424 53.050 -0.312 0.000 0.905 225 N CB 0.841 39.259 38.487 -0.116 0.000 1.128 225 N HN 0.340 nan 8.380 nan 0.000 0.512 226 I N 4.847 125.303 120.570 -0.190 0.000 2.342 226 I HA 0.287 4.455 4.170 -0.003 0.000 0.291 226 I C -1.239 174.810 176.117 -0.113 0.000 1.010 226 I CA -2.203 59.012 61.300 -0.141 0.000 1.308 226 I CB 1.032 38.952 38.000 -0.133 0.000 1.400 226 I HN 0.248 nan 8.210 nan 0.000 0.488 227 P HA -0.201 nan 4.420 nan 0.000 0.217 227 P C 1.349 178.607 177.300 -0.070 0.000 1.162 227 P CA 1.753 64.811 63.100 -0.070 0.000 0.901 227 P CB 0.221 31.889 31.700 -0.054 0.000 0.793 228 S N -2.665 112.995 115.700 -0.067 0.000 2.605 228 S HA 0.169 4.638 4.470 -0.003 0.000 0.217 228 S C 1.201 175.762 174.600 -0.065 0.000 0.958 228 S CA 0.166 58.331 58.200 -0.059 0.000 0.919 228 S CB -0.465 62.705 63.200 -0.050 0.000 0.780 228 S HN 0.183 nan 8.310 nan 0.000 0.507 229 K N -0.086 120.265 120.400 -0.082 0.000 2.511 229 K HA 0.451 4.769 4.320 -0.003 0.000 0.206 229 K C 1.116 177.652 176.600 -0.108 0.000 1.333 229 K CA 0.278 56.517 56.287 -0.081 0.000 0.957 229 K CB 0.829 33.283 32.500 -0.077 0.000 1.172 229 K HN 0.390 nan 8.250 nan 0.000 0.547 230 G N 1.711 110.422 108.800 -0.149 0.000 2.484 230 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.225 230 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.225 230 G C -0.964 173.794 174.900 -0.238 0.000 1.250 230 G CA -0.467 44.486 45.100 -0.245 0.000 0.926 230 G HN 0.401 nan 8.290 nan 0.000 0.581 231 H N -0.401 118.591 119.070 -0.130 0.000 2.975 231 H HA 0.438 4.993 4.556 -0.002 0.000 0.303 231 H C 0.264 175.482 175.328 -0.184 0.000 1.023 231 H CA 0.186 56.108 56.048 -0.210 0.000 1.473 231 H CB 0.944 30.367 29.762 -0.565 0.000 1.498 231 H HN 0.442 nan 8.280 nan 0.000 0.549 232 V N 4.715 124.585 119.914 -0.073 0.000 2.735 232 V HA 0.304 4.422 4.120 -0.003 0.000 0.310 232 V C -0.756 175.377 176.094 0.064 0.000 1.061 232 V CA -0.823 61.465 62.300 -0.020 0.000 0.913 232 V CB 2.241 33.995 31.823 -0.114 0.000 1.005 232 V HN 0.436 nan 8.190 nan 0.000 0.428 233 L N 4.863 126.173 121.223 0.144 0.000 2.476 233 L HA 0.660 4.998 4.340 -0.003 0.000 0.269 233 L C -1.405 175.498 176.870 0.056 0.000 0.965 233 L CA -0.144 54.785 54.840 0.149 0.000 0.845 233 L CB 1.719 43.924 42.059 0.244 0.000 1.259 233 L HN 0.512 nan 8.230 nan 0.000 0.403 234 L N 5.722 126.933 121.223 -0.020 0.000 2.276 234 L HA 0.578 4.917 4.340 -0.003 0.000 0.286 234 L C -0.262 176.561 176.870 -0.079 0.000 1.061 234 L CA 0.015 54.805 54.840 -0.082 0.000 0.807 234 L CB 0.827 42.822 42.059 -0.105 0.000 1.177 234 L HN 0.818 nan 8.230 nan 0.000 0.429 235 H N 1.067 120.043 119.070 -0.157 0.000 2.941 235 H HA 0.747 5.302 4.556 -0.002 0.000 0.344 235 H C -0.622 174.681 175.328 -0.041 0.000 1.235 235 H CA -1.316 54.600 56.048 -0.221 0.000 1.149 235 H CB 0.843 30.250 29.762 -0.592 0.000 1.885 235 H HN 0.211 nan 8.280 nan 0.000 0.558 236 R N 0.685 121.278 120.500 0.155 0.000 2.694 236 R HA 0.182 4.520 4.340 -0.003 0.000 0.268 236 R C 0.062 176.500 176.300 0.231 0.000 1.061 236 R CA 0.216 56.433 56.100 0.195 0.000 1.133 236 R CB 0.095 30.564 30.300 0.281 0.000 1.020 236 R HN 0.963 nan 8.270 nan 0.000 0.475 237 T N -0.981 113.667 114.554 0.158 0.000 2.860 237 T HA 0.147 4.496 4.350 -0.003 0.000 0.299 237 T C -1.734 173.081 174.700 0.192 0.000 1.045 237 T CA -1.443 60.733 62.100 0.127 0.000 1.071 237 T CB 0.888 69.797 68.868 0.069 0.000 0.985 237 T HN 0.221 nan 8.240 nan 0.000 0.537 238 P HA -0.027 nan 4.420 nan 0.000 0.220 238 P C 1.115 178.470 177.300 0.090 0.000 1.148 238 P CA 0.881 64.067 63.100 0.144 0.000 0.803 238 P CB 0.056 31.826 31.700 0.116 0.000 0.782 239 E N -0.298 119.939 120.200 0.061 0.000 2.106 239 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 239 E C 1.837 178.418 176.600 -0.031 0.000 0.984 239 E CA 1.056 57.466 56.400 0.016 0.000 0.806 239 E CB -0.542 29.165 29.700 0.012 0.000 0.750 239 E HN 0.417 nan 8.360 nan 0.000 0.458 240 E N -0.759 119.425 120.200 -0.026 0.000 2.122 240 E HA -0.023 4.325 4.350 -0.003 0.000 0.190 240 E C -0.185 176.118 176.600 -0.495 0.000 0.977 240 E CA 0.622 56.902 56.400 -0.199 0.000 0.820 240 E CB 0.291 29.963 29.700 -0.047 0.000 0.770 240 E HN 0.269 nan 8.360 nan 0.000 0.462 241 Y N -0.731 119.615 120.300 0.075 0.000 2.544 241 Y HA 0.204 4.751 4.550 -0.004 0.000 0.347 241 Y C -2.174 173.772 175.900 0.078 0.000 1.089 241 Y CA -1.876 56.271 58.100 0.078 0.000 1.230 241 Y CB 1.433 39.954 38.460 0.101 0.000 1.101 241 Y HN 0.008 nan 8.280 nan 0.000 0.641 242 P HA -0.198 nan 4.420 nan 0.000 0.214 242 P C 1.324 178.684 177.300 0.101 0.000 1.163 242 P CA 1.740 64.900 63.100 0.099 0.000 0.889 242 P CB 0.488 32.219 31.700 0.052 0.000 0.790 243 E N -0.527 119.731 120.200 0.098 0.000 2.209 243 E HA -0.115 4.234 4.350 -0.003 0.000 0.196 243 E C 1.901 178.533 176.600 0.054 0.000 0.993 243 E CA 1.280 57.720 56.400 0.068 0.000 0.819 243 E CB -0.781 28.960 29.700 0.067 0.000 0.745 243 E HN 0.292 nan 8.360 nan 0.000 0.477 244 S N 0.266 116.029 115.700 0.105 0.000 2.475 244 S HA 0.166 4.634 4.470 -0.003 0.000 0.224 244 S C 2.028 176.666 174.600 0.063 0.000 1.042 244 S CA 0.411 58.639 58.200 0.047 0.000 0.935 244 S CB 0.229 63.475 63.200 0.077 0.000 0.801 244 S HN 0.363 nan 8.310 nan 0.000 0.509 245 A N 2.582 125.505 122.820 0.171 0.000 1.892 245 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 245 A C 2.022 179.655 177.584 0.081 0.000 1.188 245 A CA 1.452 53.611 52.037 0.203 0.000 0.631 245 A CB -0.404 18.740 19.000 0.240 0.000 0.822 245 A HN 0.206 nan 8.150 nan 0.000 0.447 246 K N -0.271 120.156 120.400 0.045 0.000 2.209 246 K HA -0.038 4.281 4.320 -0.003 0.000 0.204 246 K C 1.951 178.521 176.600 -0.051 0.000 1.048 246 K CA 1.154 57.446 56.287 0.008 0.000 0.940 246 K CB -0.627 31.879 32.500 0.010 0.000 0.729 246 K HN 0.394 nan 8.250 nan 0.000 0.451 247 V N 0.386 120.228 119.914 -0.121 0.000 2.343 247 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 247 V C 1.916 177.846 176.094 -0.273 0.000 1.051 247 V CA 1.592 63.757 62.300 -0.226 0.000 1.036 247 V CB -0.681 30.936 31.823 -0.344 0.000 0.654 247 V HN 0.230 nan 8.190 nan 0.000 0.451 248 Y N -0.114 120.075 120.300 -0.186 0.000 2.421 248 Y HA -0.103 4.447 4.550 -0.001 0.000 0.292 248 Y C 2.552 178.342 175.900 -0.183 0.000 1.136 248 Y CA 0.824 58.774 58.100 -0.250 0.000 1.255 248 Y CB -0.043 38.125 38.460 -0.486 0.000 0.991 248 Y HN 0.221 nan 8.280 nan 0.000 0.552 249 E N 0.405 120.603 120.200 -0.004 0.000 2.401 249 E HA -0.146 4.203 4.350 -0.003 0.000 0.199 249 E C 1.555 178.158 176.600 0.005 0.000 1.023 249 E CA 0.618 57.028 56.400 0.016 0.000 0.859 249 E CB 0.003 29.716 29.700 0.021 0.000 0.780 249 E HN 0.419 nan 8.360 nan 0.000 0.523 250 K N 0.056 120.439 120.400 -0.028 0.000 2.439 250 K HA 0.013 4.331 4.320 -0.003 0.000 0.197 250 K C 0.908 177.497 176.600 -0.019 0.000 1.041 250 K CA 0.267 56.535 56.287 -0.032 0.000 0.970 250 K CB -0.023 32.438 32.500 -0.065 0.000 0.773 250 K HN 0.188 nan 8.250 nan 0.000 0.479 251 L N 1.777 122.987 121.223 -0.021 0.000 2.397 251 L HA 0.194 4.532 4.340 -0.003 0.000 0.263 251 L C 0.873 177.808 176.870 0.108 0.000 1.136 251 L CA -0.415 54.419 54.840 -0.010 0.000 1.019 251 L CB 0.505 42.420 42.059 -0.241 0.000 1.352 251 L HN -0.259 nan 8.230 nan 0.000 0.420 252 K N 0.852 121.316 120.400 0.106 0.000 2.283 252 K HA -0.122 4.196 4.320 -0.003 0.000 0.202 252 K C 1.619 178.314 176.600 0.159 0.000 1.048 252 K CA 0.795 57.151 56.287 0.114 0.000 0.948 252 K CB -0.018 32.529 32.500 0.078 0.000 0.742 252 K HN 0.596 nan 8.250 nan 0.000 0.458 253 D N -1.108 119.428 120.400 0.227 0.000 2.355 253 D HA -0.077 4.562 4.640 -0.003 0.000 0.218 253 D C -0.153 176.329 176.300 0.303 0.000 1.004 253 D CA 0.292 54.446 54.000 0.257 0.000 0.880 253 D CB -0.147 40.832 40.800 0.299 0.000 0.911 253 D HN 0.149 nan 8.370 nan 0.000 0.528 254 H N 0.241 119.416 119.070 0.174 0.000 2.472 254 H HA 0.353 4.908 4.556 -0.002 0.000 0.335 254 H C -0.238 175.168 175.328 0.129 0.000 1.136 254 H CA -0.628 55.535 56.048 0.192 0.000 1.264 254 H CB 1.654 31.520 29.762 0.174 0.000 1.486 254 H HN -0.071 nan 8.280 nan 0.000 0.517 255 M N 4.719 124.437 119.600 0.196 0.000 2.151 255 M HA 0.253 4.731 4.480 -0.003 0.000 0.349 255 M C -1.350 175.038 176.300 0.147 0.000 1.284 255 M CA -0.408 54.965 55.300 0.122 0.000 1.173 255 M CB -0.109 32.521 32.600 0.049 0.000 1.469 255 M HN 0.411 nan 8.290 nan 0.000 0.439 256 L N 6.558 127.881 121.223 0.167 0.000 2.331 256 L HA 0.420 4.759 4.340 -0.003 0.000 0.278 256 L C -0.522 176.429 176.870 0.135 0.000 1.106 256 L CA -0.207 54.761 54.840 0.213 0.000 0.824 256 L CB 0.728 42.948 42.059 0.268 0.000 1.142 256 L HN 0.697 nan 8.230 nan 0.000 0.443 257 I N 4.612 125.210 120.570 0.048 0.000 2.476 257 I HA 0.297 4.465 4.170 -0.003 0.000 0.281 257 I C -2.411 173.504 176.117 -0.336 0.000 1.040 257 I CA -1.935 59.308 61.300 -0.095 0.000 1.094 257 I CB 2.081 40.032 38.000 -0.081 0.000 1.219 257 I HN 0.290 nan 8.210 nan 0.000 0.450 258 P HA 0.168 nan 4.420 nan 0.000 0.271 258 P C -0.874 176.295 177.300 -0.219 0.000 1.220 258 P CA -0.110 62.714 63.100 -0.460 0.000 0.768 258 P CB 0.966 32.547 31.700 -0.197 0.000 0.848 259 V N 3.432 123.245 119.914 -0.168 0.000 2.525 259 V HA 0.215 4.334 4.120 -0.003 0.000 0.299 259 V C 0.110 176.221 176.094 0.029 0.000 1.034 259 V CA -0.509 61.771 62.300 -0.033 0.000 0.863 259 V CB 1.904 33.739 31.823 0.020 0.000 0.999 259 V HN 0.431 nan 8.190 nan 0.000 0.423 260 S N 3.273 118.997 115.700 0.040 0.000 2.572 260 S HA 0.254 4.722 4.470 -0.003 0.000 0.279 260 S C 0.822 175.464 174.600 0.071 0.000 1.341 260 S CA -0.154 58.079 58.200 0.055 0.000 1.043 260 S CB 0.319 63.540 63.200 0.036 0.000 0.887 260 S HN 0.924 nan 8.310 nan 0.000 0.516 261 N N -0.224 118.524 118.700 0.080 0.000 2.093 261 N HA -0.048 4.690 4.740 -0.003 0.000 0.226 261 N C 1.261 176.822 175.510 0.085 0.000 1.388 261 N CA 0.599 53.695 53.050 0.076 0.000 0.752 261 N CB -0.055 38.486 38.487 0.090 0.000 1.240 261 N HN 0.558 nan 8.380 nan 0.000 0.529 262 S N 0.683 116.427 115.700 0.073 0.000 2.380 262 S HA -0.191 4.278 4.470 -0.003 0.000 0.229 262 S C 1.469 176.104 174.600 0.060 0.000 1.043 262 S CA 1.117 59.353 58.200 0.060 0.000 1.038 262 S CB -0.176 63.041 63.200 0.028 0.000 0.872 262 S HN 0.271 nan 8.310 nan 0.000 0.456 263 E N 1.322 121.554 120.200 0.054 0.000 2.072 263 E HA 0.070 4.418 4.350 -0.003 0.000 0.190 263 E C 2.274 178.930 176.600 0.093 0.000 0.982 263 E CA 0.629 57.065 56.400 0.061 0.000 0.803 263 E CB -0.470 29.254 29.700 0.041 0.000 0.755 263 E HN 0.423 nan 8.360 nan 0.000 0.453 264 L N 0.912 122.200 121.223 0.108 0.000 2.141 264 L HA -0.118 4.221 4.340 -0.003 0.000 0.209 264 L C 2.373 179.331 176.870 0.147 0.000 1.094 264 L CA 1.339 56.293 54.840 0.190 0.000 0.763 264 L CB -1.155 41.041 42.059 0.229 0.000 0.908 264 L HN 0.240 nan 8.230 nan 0.000 0.437 265 E N 0.656 120.913 120.200 0.096 0.000 2.204 265 E HA -0.221 4.128 4.350 -0.003 0.000 0.195 265 E C 1.997 178.634 176.600 0.062 0.000 0.990 265 E CA 1.027 57.468 56.400 0.068 0.000 0.821 265 E CB 0.138 29.901 29.700 0.107 0.000 0.750 265 E HN 0.378 nan 8.360 nan 0.000 0.477 266 K N -0.083 120.363 120.400 0.077 0.000 2.209 266 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 266 K C 1.501 178.142 176.600 0.069 0.000 1.048 266 K CA 1.399 57.727 56.287 0.067 0.000 0.940 266 K CB 0.166 32.707 32.500 0.069 0.000 0.729 266 K HN 0.199 nan 8.250 nan 0.000 0.451 267 V N -2.209 117.764 119.914 0.098 0.000 3.099 267 V HA 0.169 4.287 4.120 -0.003 0.000 0.356 267 V C -0.535 175.574 176.094 0.026 0.000 1.364 267 V CA -0.359 62.008 62.300 0.112 0.000 1.229 267 V CB -0.335 31.620 31.823 0.220 0.000 1.227 267 V HN 0.207 nan 8.190 nan 0.000 0.493 268 D N 0.046 120.421 120.400 -0.043 0.000 3.068 268 D HA -0.128 4.511 4.640 -0.003 0.000 0.218 268 D C 0.780 176.870 176.300 -0.351 0.000 1.145 268 D CA 1.298 55.210 54.000 -0.146 0.000 0.896 268 D CB -1.144 39.568 40.800 -0.147 0.000 1.105 268 D HN 0.834 nan 8.370 nan 0.000 0.423 269 G N 0.593 109.162 108.800 -0.384 0.000 2.327 269 G HA2 0.553 4.511 3.960 -0.003 0.000 0.302 269 G HA3 0.553 4.511 3.960 -0.003 0.000 0.302 269 G C 0.518 175.315 174.900 -0.172 0.000 1.113 269 G CA -0.429 44.299 45.100 -0.620 0.000 0.921 269 G HN 0.103 nan 8.290 nan 0.000 0.425 270 L N 1.642 122.777 121.223 -0.147 0.000 2.578 270 L HA 0.419 4.757 4.340 -0.003 0.000 0.259 270 L C 1.718 178.606 176.870 0.030 0.000 1.082 270 L CA -1.061 53.765 54.840 -0.024 0.000 0.843 270 L CB 0.903 42.951 42.059 -0.019 0.000 1.535 270 L HN 0.390 nan 8.230 nan 0.000 0.510 271 L N -0.317 120.953 121.223 0.078 0.000 2.017 271 L HA -0.166 4.173 4.340 -0.003 0.000 0.208 271 L C 2.660 179.665 176.870 0.224 0.000 1.073 271 L CA 1.881 56.828 54.840 0.178 0.000 0.745 271 L CB -0.737 41.429 42.059 0.178 0.000 0.894 271 L HN 0.925 nan 8.230 nan 0.000 0.432 272 T N -3.391 111.245 114.554 0.136 0.000 2.867 272 T HA -0.171 4.178 4.350 -0.003 0.000 0.268 272 T C 1.924 176.709 174.700 0.140 0.000 1.057 272 T CA 1.160 63.339 62.100 0.131 0.000 1.136 272 T CB -1.013 67.898 68.868 0.072 0.000 0.874 272 T HN 0.383 nan 8.240 nan 0.000 0.466 273 C N 1.706 121.069 119.300 0.103 0.000 2.411 273 C HA 0.024 4.483 4.460 -0.003 0.000 0.279 273 C C 2.921 178.078 174.990 0.277 0.000 1.288 273 C CA 0.693 59.788 59.018 0.128 0.000 1.764 273 C CB -1.637 26.076 27.740 -0.044 0.000 1.974 273 C HN 0.526 nan 8.230 nan 0.000 0.498 274 S N 0.584 116.436 115.700 0.252 0.000 2.671 274 S HA 0.138 4.606 4.470 -0.003 0.000 0.220 274 S C 0.517 175.293 174.600 0.294 0.000 0.951 274 S CA 0.298 58.628 58.200 0.217 0.000 0.932 274 S CB -0.276 62.852 63.200 -0.120 0.000 0.777 274 S HN 0.847 nan 8.310 nan 0.000 0.508 275 S N -0.522 115.347 115.700 0.282 0.000 2.565 275 S HA 0.646 5.114 4.470 -0.003 0.000 0.269 275 S C -1.240 173.443 174.600 0.139 0.000 1.153 275 S CA -0.801 57.534 58.200 0.226 0.000 0.835 275 S CB 1.617 64.959 63.200 0.237 0.000 1.122 275 S HN -0.105 nan 8.310 nan 0.000 0.462 276 V N 2.404 122.378 119.914 0.100 0.000 2.376 276 V HA 0.430 4.548 4.120 -0.003 0.000 0.287 276 V C -0.528 175.595 176.094 0.047 0.000 1.015 276 V CA -0.583 61.758 62.300 0.068 0.000 0.834 276 V CB 1.152 33.011 31.823 0.061 0.000 1.001 276 V HN 0.858 nan 8.190 nan 0.000 0.428 277 L N 6.093 127.334 121.223 0.030 0.000 2.350 277 L HA 0.604 4.942 4.340 -0.003 0.000 0.275 277 L C -0.487 176.390 176.870 0.013 0.000 1.099 277 L CA -0.125 54.721 54.840 0.011 0.000 0.808 277 L CB 1.165 43.214 42.059 -0.017 0.000 1.149 277 L HN 0.472 nan 8.230 nan 0.000 0.442 278 I N 2.645 123.230 120.570 0.026 0.000 2.619 278 I HA 0.242 4.411 4.170 -0.003 0.000 0.292 278 I C -0.560 175.580 176.117 0.039 0.000 1.100 278 I CA -0.421 60.891 61.300 0.020 0.000 1.043 278 I CB 2.286 40.290 38.000 0.006 0.000 1.239 278 I HN 0.588 nan 8.210 nan 0.000 0.420 279 N N 5.199 123.910 118.700 0.019 0.000 2.621 279 N HA 0.255 4.993 4.740 -0.003 0.000 0.237 279 N C -0.222 175.299 175.510 0.019 0.000 0.997 279 N CA -0.261 52.810 53.050 0.034 0.000 0.918 279 N CB 1.045 39.547 38.487 0.025 0.000 1.122 279 N HN 0.510 nan 8.380 nan 0.000 0.510 280 K N 2.864 123.279 120.400 0.025 0.000 4.447 280 K HA 0.610 4.928 4.320 -0.003 0.000 0.186 280 K C -0.335 176.282 176.600 0.028 0.000 1.136 280 K CA 0.602 56.871 56.287 -0.031 0.000 1.893 280 K CB 0.039 32.407 32.500 -0.221 0.000 2.651 280 K HN 0.392 nan 8.250 nan 0.000 0.552 281 K N 0.000 120.435 120.400 0.058 0.000 2.780 281 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 281 K CA 0.000 nan 56.287 nan 0.000 0.838 281 K CB 0.000 nan 32.500 nan 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543