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 2jaj_1_A DATA FIRST_RESID 8 DATA SEQUENCE AFGRATHAVV RALPESLGQH ALRSXXGEEV DVARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVELPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEVDMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV ADGLHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDI AANCIYLNIP NKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSMSELEKV DGLLTCCSVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.705 177.584 0.201 0.000 1.274 8 A CA 0.000 52.126 52.037 0.148 0.000 0.836 8 A CB 0.000 19.053 19.000 0.089 0.000 0.831 9 F N 2.987 123.010 119.950 0.122 0.000 2.471 9 F HA 0.499 5.025 4.527 -0.001 0.000 0.353 9 F C 1.290 177.241 175.800 0.252 0.000 1.113 9 F CA 1.578 59.663 58.000 0.141 0.000 1.262 9 F CB 1.097 40.136 39.000 0.065 0.000 1.146 9 F HN 1.852 nan 8.300 nan 0.000 0.578 10 G N 3.887 112.256 108.800 -0.718 0.000 2.195 10 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.246 10 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.246 10 G C 0.401 175.120 174.900 -0.302 0.000 0.984 10 G CA -0.237 44.518 45.100 -0.575 0.000 0.633 10 G HN 0.704 nan 8.290 nan 0.000 0.525 11 R N 0.882 121.280 120.500 -0.170 0.000 2.504 11 R HA 0.468 4.808 4.340 -0.001 0.000 0.291 11 R C 0.415 176.653 176.300 -0.104 0.000 0.974 11 R CA 1.188 57.220 56.100 -0.112 0.000 1.077 11 R CB 0.476 30.750 30.300 -0.043 0.000 0.926 11 R HN 1.110 nan 8.270 nan 0.000 0.407 12 A N 1.514 124.271 122.820 -0.104 0.000 2.515 12 A HA 0.469 4.789 4.320 -0.001 0.000 0.298 12 A C 0.553 178.100 177.584 -0.062 0.000 1.059 12 A CA -0.470 51.526 52.037 -0.070 0.000 0.698 12 A CB 1.637 20.584 19.000 -0.088 0.000 1.289 12 A HN 0.694 nan 8.150 nan 0.000 0.404 13 T N -2.013 112.532 114.554 -0.014 0.000 2.959 13 T HA 0.383 4.733 4.350 -0.001 0.000 0.254 13 T C 0.221 174.754 174.700 -0.279 0.000 1.003 13 T CA 0.634 62.675 62.100 -0.099 0.000 0.950 13 T CB -0.232 68.628 68.868 -0.013 0.000 1.090 13 T HN 0.691 nan 8.240 nan 0.000 0.503 14 H N 0.351 119.396 119.070 -0.043 0.000 2.930 14 H HA 0.794 5.350 4.556 -0.001 0.000 0.371 14 H C -0.971 174.337 175.328 -0.033 0.000 1.169 14 H CA -0.433 55.596 56.048 -0.032 0.000 1.157 14 H CB 2.067 31.818 29.762 -0.019 0.000 1.789 14 H HN 0.428 nan 8.280 nan 0.000 0.547 15 A N 1.888 124.760 122.820 0.087 0.000 2.414 15 A HA 0.657 4.977 4.320 -0.001 0.000 0.306 15 A C -1.234 176.393 177.584 0.071 0.000 1.054 15 A CA -0.665 51.404 52.037 0.053 0.000 0.724 15 A CB 1.231 20.230 19.000 -0.001 0.000 1.267 15 A HN 0.426 nan 8.150 nan 0.000 0.418 16 V N 2.630 122.587 119.914 0.072 0.000 2.394 16 V HA 0.614 4.734 4.120 -0.001 0.000 0.282 16 V C 0.231 176.381 176.094 0.094 0.000 1.031 16 V CA -0.206 62.137 62.300 0.072 0.000 0.881 16 V CB 1.065 32.923 31.823 0.059 0.000 0.982 16 V HN 1.134 nan 8.190 nan 0.000 0.451 17 V N 2.943 122.918 119.914 0.101 0.000 3.158 17 V HA 0.834 4.954 4.120 -0.001 0.000 0.311 17 V C -0.676 175.489 176.094 0.118 0.000 1.181 17 V CA -1.157 61.232 62.300 0.148 0.000 1.054 17 V CB 2.262 34.202 31.823 0.194 0.000 1.085 17 V HN 0.876 nan 8.190 nan 0.000 0.446 18 R N 0.792 121.365 120.500 0.121 0.000 2.564 18 R HA 0.766 5.106 4.340 -0.001 0.000 0.284 18 R C -0.304 175.933 176.300 -0.105 0.000 1.031 18 R CA 0.007 56.115 56.100 0.013 0.000 0.904 18 R CB 1.973 32.253 30.300 -0.034 0.000 1.199 18 R HN 1.486 nan 8.270 nan 0.000 0.443 19 A N 3.725 126.489 122.820 -0.094 0.000 2.466 19 A HA 0.285 4.604 4.320 -0.001 0.000 0.238 19 A C -0.168 177.231 177.584 -0.309 0.000 1.074 19 A CA -0.258 51.656 52.037 -0.205 0.000 0.774 19 A CB -0.068 18.881 19.000 -0.085 0.000 1.015 19 A HN 0.599 nan 8.150 nan 0.000 0.498 20 L N 1.195 122.185 121.223 -0.388 0.000 2.307 20 L HA 0.726 5.065 4.340 -0.001 0.000 0.282 20 L C -2.332 174.424 176.870 -0.190 0.000 1.051 20 L CA -1.887 52.751 54.840 -0.337 0.000 0.804 20 L CB 0.369 42.189 42.059 -0.399 0.000 1.197 20 L HN 0.387 nan 8.230 nan 0.000 0.431 21 P HA 0.145 nan 4.420 nan 0.000 0.277 21 P C 0.117 177.384 177.300 -0.055 0.000 1.240 21 P CA -0.321 62.730 63.100 -0.082 0.000 0.798 21 P CB 1.251 32.914 31.700 -0.061 0.000 0.979 22 E N 2.057 122.238 120.200 -0.031 0.000 2.097 22 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 22 E C 1.743 178.354 176.600 0.018 0.000 1.000 22 E CA 2.347 58.741 56.400 -0.009 0.000 0.804 22 E CB -0.879 28.820 29.700 -0.002 0.000 0.740 22 E HN 0.460 nan 8.360 nan 0.000 0.454 23 S N -0.085 115.639 115.700 0.040 0.000 2.465 23 S HA -0.181 4.288 4.470 -0.001 0.000 0.241 23 S C 2.042 176.711 174.600 0.116 0.000 1.000 23 S CA 0.994 59.268 58.200 0.122 0.000 0.964 23 S CB -0.629 62.631 63.200 0.100 0.000 0.763 23 S HN 0.440 nan 8.310 nan 0.000 0.512 24 L N 1.783 123.030 121.223 0.039 0.000 2.042 24 L HA 0.029 4.369 4.340 -0.001 0.000 0.210 24 L C 2.536 179.425 176.870 0.031 0.000 1.076 24 L CA 1.759 56.617 54.840 0.029 0.000 0.749 24 L CB -1.149 40.889 42.059 -0.035 0.000 0.893 24 L HN 0.426 nan 8.230 nan 0.000 0.432 25 G N -1.268 107.538 108.800 0.010 0.000 2.446 25 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 25 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 25 G C 1.428 176.305 174.900 -0.038 0.000 1.168 25 G CA 0.724 45.819 45.100 -0.007 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.551 26 Q N -0.957 118.790 119.800 -0.087 0.000 2.391 26 Q HA 0.106 4.446 4.340 -0.001 0.000 0.211 26 Q C 1.698 177.486 176.000 -0.354 0.000 0.908 26 Q CA 0.465 56.121 55.803 -0.246 0.000 0.920 26 Q CB 0.340 28.858 28.738 -0.367 0.000 1.056 26 Q HN 0.613 nan 8.270 nan 0.000 0.523 27 H N -0.753 118.326 119.070 0.015 0.000 2.885 27 H HA 0.358 4.913 4.556 -0.001 0.000 0.260 27 H C 0.376 175.723 175.328 0.031 0.000 0.985 27 H CA 0.240 56.299 56.048 0.018 0.000 1.210 27 H CB 0.762 30.530 29.762 0.010 0.000 1.466 27 H HN 0.047 nan 8.280 nan 0.000 0.493 28 A N 1.948 124.843 122.820 0.126 0.000 2.483 28 A HA 0.226 4.545 4.320 -0.001 0.000 0.238 28 A C 0.553 178.197 177.584 0.099 0.000 1.070 28 A CA -0.201 51.912 52.037 0.127 0.000 0.770 28 A CB 0.019 19.113 19.000 0.157 0.000 1.008 28 A HN 0.259 nan 8.150 nan 0.000 0.497 29 L N 1.818 123.100 121.223 0.098 0.000 2.452 29 L HA 0.519 4.858 4.340 -0.001 0.000 0.267 29 L C 0.882 177.780 176.870 0.047 0.000 1.188 29 L CA -0.011 54.869 54.840 0.068 0.000 0.821 29 L CB 0.309 42.407 42.059 0.065 0.000 1.102 29 L HN 0.993 nan 8.230 nan 0.000 0.470 30 R N 0.274 120.795 120.500 0.034 0.000 2.664 30 R HA 0.533 4.872 4.340 -0.001 0.000 0.266 30 R C -1.393 174.920 176.300 0.022 0.000 1.046 30 R CA -0.800 55.313 56.100 0.022 0.000 0.885 30 R CB 1.227 31.540 30.300 0.022 0.000 1.254 30 R HN 0.518 nan 8.270 nan 0.000 0.465 35 E N 1.460 121.663 120.200 0.005 0.000 0.706 35 E HA -0.141 4.209 4.350 -0.001 0.000 0.354 35 E C 0.291 176.893 176.600 0.004 0.000 0.731 35 E CA 1.138 57.541 56.400 0.006 0.000 1.332 35 E CB -0.656 29.050 29.700 0.011 0.000 0.404 35 E HN 0.707 nan 8.360 nan 0.000 0.359 36 E N 1.669 121.869 120.200 0.000 0.000 2.360 36 E HA 0.186 4.535 4.350 -0.001 0.000 0.269 36 E C -0.120 176.480 176.600 0.001 0.000 1.022 36 E CA -0.544 55.854 56.400 -0.003 0.000 0.887 36 E CB 0.845 30.541 29.700 -0.006 0.000 0.990 36 E HN 0.322 nan 8.360 nan 0.000 0.426 37 V N 4.566 124.480 119.914 0.001 0.000 2.530 37 V HA 0.005 4.124 4.120 -0.001 0.000 0.282 37 V C 0.243 176.338 176.094 0.002 0.000 1.048 37 V CA -0.156 62.148 62.300 0.006 0.000 0.997 37 V CB 1.299 33.130 31.823 0.013 0.000 0.987 37 V HN 0.722 nan 8.190 nan 0.000 0.477 38 D N 4.310 124.713 120.400 0.004 0.000 2.456 38 D HA 0.191 4.831 4.640 -0.001 0.000 0.219 38 D C 0.807 177.108 176.300 0.001 0.000 1.126 38 D CA -0.128 53.873 54.000 0.002 0.000 0.890 38 D CB 1.635 42.437 40.800 0.003 0.000 1.025 38 D HN 0.248 nan 8.370 nan 0.000 0.511 39 V N 4.007 123.920 119.914 -0.003 0.000 2.407 39 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 39 V C 2.486 178.575 176.094 -0.009 0.000 1.055 39 V CA 2.015 64.310 62.300 -0.009 0.000 1.049 39 V CB -0.574 31.242 31.823 -0.012 0.000 0.662 39 V HN 0.658 nan 8.190 nan 0.000 0.455 40 A N 0.029 122.847 122.820 -0.004 0.000 1.933 40 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 40 A C 2.406 179.994 177.584 0.005 0.000 1.175 40 A CA 2.114 54.150 52.037 -0.001 0.000 0.628 40 A CB -0.540 18.460 19.000 0.000 0.000 0.814 40 A HN 0.499 nan 8.150 nan 0.000 0.444 41 R N -0.566 119.938 120.500 0.007 0.000 2.090 41 R HA -0.004 4.335 4.340 -0.001 0.000 0.228 41 R C 2.263 178.575 176.300 0.019 0.000 1.110 41 R CA 1.225 57.332 56.100 0.012 0.000 0.973 41 R CB -0.352 29.953 30.300 0.010 0.000 0.869 41 R HN 0.433 nan 8.270 nan 0.000 0.440 42 A N 0.739 123.567 122.820 0.014 0.000 1.902 42 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 42 A C 2.264 179.864 177.584 0.026 0.000 1.181 42 A CA 2.028 54.076 52.037 0.018 0.000 0.623 42 A CB -0.999 18.001 19.000 0.000 0.000 0.818 42 A HN 0.624 nan 8.150 nan 0.000 0.443 43 E N 0.045 120.251 120.200 0.010 0.000 2.077 43 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 43 E C 2.098 178.737 176.600 0.065 0.000 0.989 43 E CA 1.856 58.271 56.400 0.025 0.000 0.800 43 E CB -0.593 29.109 29.700 0.004 0.000 0.746 43 E HN 0.663 nan 8.360 nan 0.000 0.452 44 R N 0.228 120.753 120.500 0.043 0.000 2.070 44 R HA -0.137 4.203 4.340 -0.001 0.000 0.233 44 R C 2.664 178.996 176.300 0.053 0.000 1.137 44 R CA 2.187 58.312 56.100 0.042 0.000 0.945 44 R CB -0.344 29.971 30.300 0.026 0.000 0.845 44 R HN 0.592 nan 8.270 nan 0.000 0.430 45 Q N -0.925 118.908 119.800 0.054 0.000 2.077 45 Q HA -0.265 4.074 4.340 -0.001 0.000 0.206 45 Q C 2.135 178.187 176.000 0.086 0.000 0.989 45 Q CA 1.880 57.720 55.803 0.061 0.000 0.853 45 Q CB -0.458 28.311 28.738 0.051 0.000 0.907 45 Q HN 0.571 nan 8.270 nan 0.000 0.418 46 H N 0.904 119.968 119.070 -0.010 0.000 2.353 46 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 46 H C 1.886 177.250 175.328 0.060 0.000 1.090 46 H CA 1.762 57.798 56.048 -0.021 0.000 1.327 46 H CB 0.306 30.020 29.762 -0.080 0.000 1.383 46 H HN 0.347 nan 8.280 nan 0.000 0.508 47 Q N 0.140 120.002 119.800 0.104 0.000 2.124 47 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 47 Q C 2.811 178.819 176.000 0.013 0.000 0.977 47 Q CA 1.323 57.155 55.803 0.048 0.000 0.850 47 Q CB 0.081 28.855 28.738 0.059 0.000 0.901 47 Q HN 0.450 nan 8.270 nan 0.000 0.429 48 L N -0.677 120.565 121.223 0.030 0.000 2.046 48 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 48 L C 2.356 179.242 176.870 0.027 0.000 1.077 48 L CA 1.355 56.208 54.840 0.022 0.000 0.747 48 L CB -0.506 41.569 42.059 0.026 0.000 0.896 48 L HN 0.293 nan 8.230 nan 0.000 0.432 49 Y N 0.165 120.394 120.300 -0.117 0.000 2.145 49 Y HA -0.228 4.321 4.550 -0.001 0.000 0.286 49 Y C 2.407 178.204 175.900 -0.172 0.000 1.145 49 Y CA 1.640 59.656 58.100 -0.140 0.000 1.148 49 Y CB -0.156 38.208 38.460 -0.160 0.000 0.981 49 Y HN -0.160 nan 8.280 nan 0.000 0.507 50 V N 0.542 120.452 119.914 -0.007 0.000 2.332 50 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 50 V C 2.647 178.679 176.094 -0.104 0.000 1.055 50 V CA 1.920 64.163 62.300 -0.094 0.000 1.038 50 V CB -1.628 30.141 31.823 -0.090 0.000 0.651 50 V HN 0.677 nan 8.190 nan 0.000 0.450 51 G N -0.203 108.553 108.800 -0.073 0.000 2.440 51 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 51 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 51 G C 1.662 176.503 174.900 -0.097 0.000 1.154 51 G CA 1.302 46.361 45.100 -0.068 0.000 0.767 51 G HN 0.399 nan 8.290 nan 0.000 0.552 52 V N 0.725 120.560 119.914 -0.131 0.000 2.307 52 V HA -0.105 4.014 4.120 -0.001 0.000 0.245 52 V C 2.919 178.903 176.094 -0.184 0.000 1.045 52 V CA 1.482 63.689 62.300 -0.155 0.000 1.024 52 V CB -0.394 31.315 31.823 -0.189 0.000 0.651 52 V HN 0.344 nan 8.190 nan 0.000 0.449 53 L N -0.009 121.067 121.223 -0.244 0.000 2.017 53 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 53 L C 2.495 179.270 176.870 -0.158 0.000 1.073 53 L CA 1.949 56.650 54.840 -0.232 0.000 0.745 53 L CB -0.932 40.962 42.059 -0.275 0.000 0.894 53 L HN 0.470 nan 8.230 nan 0.000 0.432 54 G N -1.974 106.748 108.800 -0.130 0.000 2.497 54 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.210 54 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.210 54 G C 1.712 176.560 174.900 -0.086 0.000 1.177 54 G CA 0.716 45.757 45.100 -0.098 0.000 0.822 54 G HN 0.297 nan 8.290 nan 0.000 0.550 55 S N -0.112 115.541 115.700 -0.079 0.000 2.325 55 S HA -0.004 4.465 4.470 -0.001 0.000 0.214 55 S C 2.244 176.802 174.600 -0.070 0.000 1.031 55 S CA 1.700 59.861 58.200 -0.065 0.000 0.972 55 S CB -0.319 62.850 63.200 -0.052 0.000 0.908 55 S HN 0.280 nan 8.310 nan 0.000 0.453 56 K N 0.247 120.602 120.400 -0.076 0.000 2.026 56 K HA 0.040 4.360 4.320 -0.001 0.000 0.208 56 K C 1.942 178.492 176.600 -0.082 0.000 1.048 56 K CA 1.410 57.654 56.287 -0.073 0.000 0.929 56 K CB -0.222 32.234 32.500 -0.074 0.000 0.713 56 K HN 0.425 nan 8.250 nan 0.000 0.439 57 L N -0.934 120.228 121.223 -0.102 0.000 2.529 57 L HA 0.173 4.512 4.340 -0.001 0.000 0.223 57 L C 1.186 177.990 176.870 -0.110 0.000 1.113 57 L CA 0.475 55.248 54.840 -0.111 0.000 0.861 57 L CB 0.376 42.353 42.059 -0.136 0.000 1.012 57 L HN 0.567 nan 8.230 nan 0.000 0.461 58 G N 0.640 109.377 108.800 -0.105 0.000 2.157 58 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.248 58 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.248 58 G C 0.306 175.131 174.900 -0.126 0.000 0.979 58 G CA -0.228 44.810 45.100 -0.103 0.000 0.650 58 G HN 0.194 nan 8.290 nan 0.000 0.529 59 L N 0.284 121.425 121.223 -0.137 0.000 2.483 59 L HA 0.216 4.555 4.340 -0.001 0.000 0.276 59 L C 1.153 177.924 176.870 -0.166 0.000 1.213 59 L CA 0.044 54.786 54.840 -0.163 0.000 0.843 59 L CB 0.364 42.340 42.059 -0.139 0.000 1.107 59 L HN 0.239 nan 8.230 nan 0.000 0.487 60 Q N 2.009 121.657 119.800 -0.253 0.000 2.344 60 Q HA 0.241 4.581 4.340 -0.001 0.000 0.253 60 Q C -0.868 175.098 176.000 -0.056 0.000 1.050 60 Q CA -0.346 55.343 55.803 -0.190 0.000 0.912 60 Q CB 1.209 29.739 28.738 -0.347 0.000 1.258 60 Q HN 0.361 nan 8.270 nan 0.000 0.443 61 V N 3.660 123.560 119.914 -0.023 0.000 2.439 61 V HA 0.201 4.321 4.120 -0.001 0.000 0.282 61 V C 0.121 176.240 176.094 0.042 0.000 1.039 61 V CA -0.680 61.627 62.300 0.012 0.000 0.913 61 V CB 1.607 33.424 31.823 -0.009 0.000 0.983 61 V HN 0.445 nan 8.190 nan 0.000 0.460 62 V N 5.120 125.071 119.914 0.062 0.000 2.348 62 V HA 0.282 4.402 4.120 -0.001 0.000 0.270 62 V C 0.265 176.391 176.094 0.052 0.000 1.037 62 V CA -0.480 61.854 62.300 0.056 0.000 0.872 62 V CB 0.917 32.775 31.823 0.058 0.000 1.002 62 V HN 0.903 nan 8.190 nan 0.000 0.464 63 E N 5.774 126.001 120.200 0.046 0.000 2.046 63 E HA 0.401 4.750 4.350 -0.001 0.000 0.279 63 E C -0.745 175.879 176.600 0.040 0.000 0.989 63 E CA -0.387 56.045 56.400 0.055 0.000 0.798 63 E CB 1.487 31.219 29.700 0.053 0.000 1.086 63 E HN 0.555 nan 8.360 nan 0.000 0.399 64 L N 5.263 126.509 121.223 0.037 0.000 2.397 64 L HA 0.282 4.621 4.340 -0.001 0.000 0.271 64 L C -1.784 175.088 176.870 0.003 0.000 1.148 64 L CA -1.938 52.912 54.840 0.017 0.000 0.825 64 L CB 0.224 42.290 42.059 0.013 0.000 1.117 64 L HN 0.257 nan 8.230 nan 0.000 0.456 65 P HA 0.126 nan 4.420 nan 0.000 0.275 65 P C -0.707 176.572 177.300 -0.035 0.000 1.228 65 P CA -0.450 62.640 63.100 -0.017 0.000 0.786 65 P CB 1.032 32.725 31.700 -0.012 0.000 0.927 66 A N 2.291 125.081 122.820 -0.050 0.000 2.466 66 A HA 0.163 4.482 4.320 -0.001 0.000 0.238 66 A C 0.282 177.836 177.584 -0.050 0.000 1.074 66 A CA 0.286 52.282 52.037 -0.068 0.000 0.774 66 A CB -0.297 18.655 19.000 -0.081 0.000 1.015 66 A HN 0.577 nan 8.150 nan 0.000 0.498 67 D N 0.868 121.237 120.400 -0.052 0.000 2.469 67 D HA 0.201 4.841 4.640 -0.001 0.000 0.251 67 D C 0.595 176.870 176.300 -0.042 0.000 1.173 67 D CA -0.430 53.546 54.000 -0.040 0.000 0.882 67 D CB 0.865 41.645 40.800 -0.033 0.000 1.129 67 D HN 0.463 nan 8.370 nan 0.000 0.549 68 E N 1.315 121.492 120.200 -0.038 0.000 2.219 68 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 68 E C 1.575 178.146 176.600 -0.048 0.000 0.998 68 E CA 0.867 57.244 56.400 -0.037 0.000 0.818 68 E CB 0.022 29.704 29.700 -0.030 0.000 0.741 68 E HN 0.554 nan 8.360 nan 0.000 0.477 69 S N -0.269 115.402 115.700 -0.048 0.000 2.561 69 S HA -0.005 4.465 4.470 -0.001 0.000 0.225 69 S C 1.005 175.578 174.600 -0.044 0.000 0.977 69 S CA 0.037 58.203 58.200 -0.056 0.000 0.926 69 S CB -0.101 63.072 63.200 -0.045 0.000 0.769 69 S HN 0.085 nan 8.310 nan 0.000 0.533 70 L N 1.342 122.545 121.223 -0.034 0.000 2.445 70 L HA 0.443 4.783 4.340 -0.001 0.000 0.252 70 L C -2.289 174.570 176.870 -0.017 0.000 1.105 70 L CA -1.948 52.880 54.840 -0.019 0.000 0.943 70 L CB 1.659 43.708 42.059 -0.017 0.000 1.277 70 L HN -0.062 nan 8.230 nan 0.000 0.465 71 P HA -0.142 nan 4.420 nan 0.000 0.219 71 P C 0.569 177.874 177.300 0.009 0.000 1.146 71 P CA 1.199 64.315 63.100 0.026 0.000 0.808 71 P CB 0.275 32.033 31.700 0.097 0.000 0.779 72 D N -1.669 118.755 120.400 0.040 0.000 2.368 72 D HA 0.005 4.644 4.640 -0.001 0.000 0.218 72 D C 1.388 177.666 176.300 -0.036 0.000 1.112 72 D CA 0.143 54.196 54.000 0.090 0.000 0.834 72 D CB -0.192 40.749 40.800 0.235 0.000 0.953 72 D HN 0.254 nan 8.370 nan 0.000 0.505 73 C N -1.149 118.093 119.300 -0.096 0.000 2.410 73 C HA -0.071 4.389 4.460 -0.001 0.000 0.281 73 C C 2.525 177.398 174.990 -0.195 0.000 1.318 73 C CA -0.070 58.887 59.018 -0.103 0.000 1.776 73 C CB -1.456 26.237 27.740 -0.079 0.000 1.942 73 C HN 0.181 nan 8.230 nan 0.000 0.508 74 V N 0.689 120.354 119.914 -0.416 0.000 2.546 74 V HA -0.076 4.044 4.120 -0.001 0.000 0.254 74 V C 1.093 176.928 176.094 -0.432 0.000 1.076 74 V CA 1.458 63.422 62.300 -0.561 0.000 1.087 74 V CB -0.752 30.537 31.823 -0.890 0.000 0.674 74 V HN 0.653 nan 8.190 nan 0.000 0.470 75 F N 0.598 120.526 119.950 -0.038 0.000 2.606 75 F HA 0.263 4.789 4.527 -0.001 0.000 0.347 75 F C 1.409 177.205 175.800 -0.006 0.000 1.207 75 F CA -0.008 57.974 58.000 -0.029 0.000 1.306 75 F CB 0.063 39.034 39.000 -0.048 0.000 1.657 75 F HN 0.091 nan 8.300 nan 0.000 0.606 76 V N -1.759 118.230 119.914 0.124 0.000 2.809 76 V HA -0.198 3.921 4.120 -0.001 0.000 0.256 76 V C 1.983 178.139 176.094 0.103 0.000 1.080 76 V CA 1.749 64.103 62.300 0.091 0.000 1.102 76 V CB -0.589 31.281 31.823 0.078 0.000 0.705 76 V HN 0.669 nan 8.190 nan 0.000 0.475 77 E N 0.986 121.259 120.200 0.122 0.000 2.118 77 E HA -0.296 4.053 4.350 -0.001 0.000 0.195 77 E C 1.735 178.385 176.600 0.083 0.000 0.992 77 E CA 1.791 58.251 56.400 0.099 0.000 0.804 77 E CB -0.222 29.531 29.700 0.090 0.000 0.741 77 E HN 0.657 nan 8.360 nan 0.000 0.458 78 D N 0.019 120.468 120.400 0.081 0.000 2.310 78 D HA -0.114 4.525 4.640 -0.001 0.000 0.212 78 D C 1.800 178.147 176.300 0.078 0.000 0.965 78 D CA 1.214 55.258 54.000 0.073 0.000 0.879 78 D CB 0.454 41.293 40.800 0.064 0.000 0.921 78 D HN 0.326 nan 8.370 nan 0.000 0.510 79 V N -2.869 117.090 119.914 0.075 0.000 3.660 79 V HA 0.601 4.720 4.120 -0.001 0.000 0.276 79 V C 0.471 176.600 176.094 0.058 0.000 1.317 79 V CA 0.159 62.496 62.300 0.061 0.000 1.097 79 V CB 0.002 31.857 31.823 0.053 0.000 0.863 79 V HN 0.047 nan 8.190 nan 0.000 0.438 80 A N -0.320 122.542 122.820 0.069 0.000 2.540 80 A HA 0.781 5.100 4.320 -0.001 0.000 0.297 80 A C -1.232 176.407 177.584 0.092 0.000 1.056 80 A CA -0.373 51.707 52.037 0.073 0.000 0.700 80 A CB 2.079 21.116 19.000 0.062 0.000 1.280 80 A HN 0.436 nan 8.150 nan 0.000 0.398 81 V N 2.257 122.245 119.914 0.123 0.000 2.487 81 V HA 0.569 4.688 4.120 -0.001 0.000 0.298 81 V C -0.517 175.676 176.094 0.166 0.000 1.028 81 V CA -0.559 61.827 62.300 0.142 0.000 0.860 81 V CB 1.635 33.575 31.823 0.194 0.000 0.991 81 V HN 0.743 nan 8.190 nan 0.000 0.427 82 V N 3.888 123.830 119.914 0.046 0.000 2.495 82 V HA 0.538 4.657 4.120 -0.001 0.000 0.298 82 V C -0.361 175.622 176.094 -0.186 0.000 1.031 82 V CA -0.457 61.850 62.300 0.012 0.000 0.871 82 V CB 1.711 33.542 31.823 0.014 0.000 0.988 82 V HN 1.009 nan 8.190 nan 0.000 0.432 83 C N 5.361 124.517 119.300 -0.240 0.000 2.522 83 C HA 0.641 5.100 4.460 -0.001 0.000 0.344 83 C C 0.391 175.290 174.990 -0.152 0.000 1.104 83 C CA -0.149 58.586 59.018 -0.471 0.000 1.317 83 C CB -0.783 26.301 27.740 -1.094 0.000 1.896 83 C HN 1.124 nan 8.230 nan 0.000 0.443 84 E N 2.521 122.663 120.200 -0.097 0.000 3.132 84 E HA -0.322 4.028 4.350 -0.001 0.000 0.362 84 E C 0.125 176.748 176.600 0.039 0.000 1.473 84 E CA 1.737 58.149 56.400 0.020 0.000 1.471 84 E CB -0.786 28.972 29.700 0.097 0.000 1.727 84 E HN 0.844 nan 8.360 nan 0.000 0.509 85 E N 0.794 121.037 120.200 0.071 0.000 2.444 85 E HA 0.187 4.536 4.350 -0.001 0.000 0.191 85 E C -0.809 175.840 176.600 0.082 0.000 1.041 85 E CA 0.295 56.732 56.400 0.061 0.000 0.883 85 E CB 0.792 30.524 29.700 0.053 0.000 1.024 85 E HN 0.133 nan 8.360 nan 0.000 0.470 86 T N 0.672 115.309 114.554 0.138 0.000 2.829 86 T HA 0.688 5.037 4.350 -0.001 0.000 0.280 86 T C -0.665 174.175 174.700 0.233 0.000 0.999 86 T CA -0.798 61.415 62.100 0.188 0.000 0.983 86 T CB 1.703 70.748 68.868 0.295 0.000 0.968 86 T HN 0.028 nan 8.240 nan 0.000 0.446 87 A N 2.944 125.849 122.820 0.141 0.000 2.319 87 A HA 0.711 5.031 4.320 -0.001 0.000 0.310 87 A C -0.721 176.912 177.584 0.082 0.000 1.152 87 A CA -0.700 51.421 52.037 0.139 0.000 0.783 87 A CB 0.632 19.674 19.000 0.069 0.000 1.184 87 A HN 0.730 nan 8.150 nan 0.000 0.474 88 L N 4.558 125.854 121.223 0.122 0.000 2.278 88 L HA 0.401 4.741 4.340 -0.001 0.000 0.287 88 L C -0.575 176.313 176.870 0.031 0.000 1.072 88 L CA -0.269 54.565 54.840 -0.010 0.000 0.819 88 L CB 0.288 42.303 42.059 -0.073 0.000 1.176 88 L HN 0.537 nan 8.230 nan 0.000 0.435 89 I N 5.105 125.677 120.570 0.002 0.000 2.337 89 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 89 I C 1.052 177.173 176.117 0.006 0.000 1.046 89 I CA -0.051 61.256 61.300 0.012 0.000 1.324 89 I CB 0.523 38.525 38.000 0.003 0.000 1.409 89 I HN 0.746 nan 8.210 nan 0.000 0.494 90 T N 4.476 119.044 114.554 0.023 0.000 2.732 90 T HA 0.332 4.682 4.350 -0.001 0.000 0.287 90 T C 0.360 175.069 174.700 0.016 0.000 0.993 90 T CA -0.713 61.399 62.100 0.020 0.000 0.966 90 T CB 1.214 70.107 68.868 0.041 0.000 1.047 90 T HN 0.610 nan 8.240 nan 0.000 0.527 91 R N 1.361 121.871 120.500 0.016 0.000 2.335 91 R HA 0.377 4.716 4.340 -0.001 0.000 0.302 91 R C -2.761 173.555 176.300 0.027 0.000 1.147 91 R CA -2.215 53.894 56.100 0.016 0.000 1.111 91 R CB 0.478 30.782 30.300 0.006 0.000 1.122 91 R HN 0.445 nan 8.270 nan 0.000 0.557 92 P HA -0.020 nan 4.420 nan 0.000 0.266 92 P C 0.523 177.850 177.300 0.046 0.000 1.193 92 P CA 0.380 63.511 63.100 0.052 0.000 0.770 92 P CB 0.943 32.677 31.700 0.058 0.000 0.836 93 G N 1.905 110.737 108.800 0.054 0.000 2.448 93 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.218 93 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.218 93 G C 0.466 175.388 174.900 0.037 0.000 1.135 93 G CA 0.520 45.642 45.100 0.037 0.000 0.784 93 G HN 0.725 nan 8.290 nan 0.000 0.543 94 A N 0.712 123.562 122.820 0.050 0.000 2.302 94 A HA 0.614 4.933 4.320 -0.001 0.000 0.295 94 A C -1.053 176.554 177.584 0.038 0.000 1.235 94 A CA -1.158 50.906 52.037 0.045 0.000 0.876 94 A CB 1.160 20.194 19.000 0.057 0.000 1.133 94 A HN 0.059 nan 8.150 nan 0.000 0.533 95 P HA -0.176 nan 4.420 nan 0.000 0.218 95 P C 1.625 178.939 177.300 0.023 0.000 1.148 95 P CA 1.882 64.996 63.100 0.022 0.000 0.822 95 P CB 0.181 31.891 31.700 0.017 0.000 0.784 96 S N -0.996 114.720 115.700 0.027 0.000 2.507 96 S HA -0.057 4.413 4.470 -0.001 0.000 0.235 96 S C 1.693 176.310 174.600 0.027 0.000 0.988 96 S CA 0.612 58.826 58.200 0.024 0.000 0.944 96 S CB -0.719 62.497 63.200 0.027 0.000 0.762 96 S HN 0.166 nan 8.310 nan 0.000 0.526 97 R N 0.399 120.921 120.500 0.037 0.000 2.334 97 R HA 0.308 4.647 4.340 -0.001 0.000 0.216 97 R C 2.080 178.400 176.300 0.033 0.000 0.905 97 R CA -0.154 55.971 56.100 0.042 0.000 1.064 97 R CB 0.003 30.339 30.300 0.061 0.000 1.046 97 R HN 0.401 nan 8.270 nan 0.000 0.508 98 R N 0.823 121.338 120.500 0.026 0.000 2.120 98 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 98 R C 1.576 177.885 176.300 0.015 0.000 1.123 98 R CA 0.956 57.069 56.100 0.021 0.000 0.975 98 R CB 0.040 30.350 30.300 0.016 0.000 0.866 98 R HN 0.040 nan 8.270 nan 0.000 0.446 99 K N 0.844 121.250 120.400 0.011 0.000 2.439 99 K HA -0.106 4.214 4.320 -0.001 0.000 0.197 99 K C 1.428 178.031 176.600 0.006 0.000 1.041 99 K CA 0.726 57.016 56.287 0.005 0.000 0.970 99 K CB 0.119 32.619 32.500 0.000 0.000 0.773 99 K HN 0.373 nan 8.250 nan 0.000 0.479 100 E N 0.845 121.052 120.200 0.012 0.000 2.265 100 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 100 E C 1.882 178.490 176.600 0.015 0.000 0.996 100 E CA 1.158 57.566 56.400 0.013 0.000 0.832 100 E CB -0.204 29.510 29.700 0.023 0.000 0.756 100 E HN 0.197 nan 8.360 nan 0.000 0.491 101 V N -0.649 119.274 119.914 0.016 0.000 2.867 101 V HA -0.209 3.911 4.120 -0.001 0.000 0.260 101 V C 1.362 177.462 176.094 0.009 0.000 1.099 101 V CA 1.718 64.027 62.300 0.015 0.000 1.122 101 V CB -0.246 31.585 31.823 0.014 0.000 0.708 101 V HN 0.003 nan 8.190 nan 0.000 0.490 102 D N 0.418 120.821 120.400 0.006 0.000 2.084 102 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 102 D C 2.040 178.341 176.300 0.002 0.000 0.985 102 D CA 2.188 56.189 54.000 0.002 0.000 0.826 102 D CB -0.296 40.504 40.800 -0.001 0.000 0.978 102 D HN 0.527 nan 8.370 nan 0.000 0.456 103 M N -0.208 119.394 119.600 0.002 0.000 2.159 103 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 103 M C 2.008 178.312 176.300 0.007 0.000 1.063 103 M CA 1.096 56.397 55.300 0.002 0.000 1.110 103 M CB 0.075 32.675 32.600 -0.000 0.000 1.374 103 M HN -0.049 nan 8.290 nan 0.000 0.411 104 M N 0.440 120.046 119.600 0.011 0.000 2.132 104 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 104 M C 1.961 178.269 176.300 0.013 0.000 1.065 104 M CA 1.873 57.182 55.300 0.016 0.000 1.122 104 M CB -0.510 32.104 32.600 0.024 0.000 1.365 104 M HN 0.193 nan 8.290 nan 0.000 0.411 105 K N -0.405 120.001 120.400 0.009 0.000 2.044 105 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 105 K C 1.886 178.487 176.600 0.001 0.000 1.049 105 K CA 2.099 58.389 56.287 0.005 0.000 0.927 105 K CB -0.137 32.364 32.500 0.002 0.000 0.713 105 K HN 0.396 nan 8.250 nan 0.000 0.443 106 E N -0.547 119.654 120.200 0.001 0.000 2.106 106 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 106 E C 1.851 178.450 176.600 -0.002 0.000 0.984 106 E CA 0.859 57.258 56.400 -0.001 0.000 0.806 106 E CB -0.269 29.430 29.700 -0.001 0.000 0.750 106 E HN 0.591 nan 8.360 nan 0.000 0.458 107 A N 0.432 123.252 122.820 0.001 0.000 1.897 107 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 107 A C 2.281 179.860 177.584 -0.009 0.000 1.181 107 A CA 1.145 53.182 52.037 0.000 0.000 0.620 107 A CB -0.453 18.552 19.000 0.010 0.000 0.821 107 A HN 0.384 nan 8.150 nan 0.000 0.443 108 L N -0.870 120.350 121.223 -0.005 0.000 2.109 108 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 108 L C 2.527 179.386 176.870 -0.018 0.000 1.086 108 L CA 1.277 56.111 54.840 -0.011 0.000 0.760 108 L CB -0.660 41.401 42.059 0.004 0.000 0.910 108 L HN 0.465 nan 8.230 nan 0.000 0.437 109 E N 0.659 120.852 120.200 -0.012 0.000 2.065 109 E HA -0.286 4.063 4.350 -0.001 0.000 0.201 109 E C 2.111 178.698 176.600 -0.022 0.000 1.016 109 E CA 1.617 58.009 56.400 -0.014 0.000 0.818 109 E CB -0.073 29.621 29.700 -0.009 0.000 0.749 109 E HN 0.406 nan 8.360 nan 0.000 0.453 110 K N 0.317 120.704 120.400 -0.022 0.000 2.280 110 K HA -0.086 4.233 4.320 -0.001 0.000 0.202 110 K C 1.833 178.403 176.600 -0.050 0.000 1.047 110 K CA 0.656 56.927 56.287 -0.027 0.000 0.942 110 K CB -0.009 32.481 32.500 -0.018 0.000 0.739 110 K HN 0.165 nan 8.250 nan 0.000 0.457 111 L N 0.732 121.912 121.223 -0.071 0.000 2.599 111 L HA -0.010 4.330 4.340 -0.001 0.000 0.230 111 L C 0.112 176.920 176.870 -0.103 0.000 1.141 111 L CA 0.328 55.088 54.840 -0.133 0.000 0.877 111 L CB -0.243 41.716 42.059 -0.167 0.000 1.009 111 L HN 0.280 nan 8.230 nan 0.000 0.447 112 Q N -0.356 119.410 119.800 -0.057 0.000 2.502 112 Q HA -0.189 4.151 4.340 -0.001 0.000 0.273 112 Q C -0.273 175.712 176.000 -0.025 0.000 1.127 112 Q CA 0.337 56.119 55.803 -0.036 0.000 0.952 112 Q CB -1.883 26.834 28.738 -0.035 0.000 1.333 112 Q HN 0.444 nan 8.270 nan 0.000 0.494 113 L N 1.222 122.432 121.223 -0.022 0.000 2.395 113 L HA 0.225 4.564 4.340 -0.001 0.000 0.269 113 L C 0.926 177.800 176.870 0.006 0.000 1.133 113 L CA -0.501 54.338 54.840 -0.002 0.000 0.812 113 L CB 0.407 42.468 42.059 0.004 0.000 1.125 113 L HN 0.089 nan 8.230 nan 0.000 0.452 114 N N 3.490 122.202 118.700 0.019 0.000 2.468 114 N HA 0.180 4.919 4.740 -0.001 0.000 0.265 114 N C -0.618 174.899 175.510 0.012 0.000 1.199 114 N CA -0.070 52.989 53.050 0.014 0.000 0.928 114 N CB 1.175 39.675 38.487 0.021 0.000 1.059 114 N HN 0.274 nan 8.380 nan 0.000 0.467 115 I N 2.564 123.132 120.570 -0.003 0.000 2.354 115 I HA 0.285 4.455 4.170 -0.001 0.000 0.292 115 I C 0.102 176.201 176.117 -0.030 0.000 0.989 115 I CA -0.798 60.497 61.300 -0.009 0.000 1.188 115 I CB 1.297 39.293 38.000 -0.007 0.000 1.342 115 I HN 0.056 nan 8.210 nan 0.000 0.457 116 V N 6.416 126.299 119.914 -0.052 0.000 2.409 116 V HA 0.346 4.466 4.120 -0.001 0.000 0.291 116 V C 0.094 176.147 176.094 -0.068 0.000 1.020 116 V CA -0.791 61.461 62.300 -0.080 0.000 0.848 116 V CB 1.838 33.574 31.823 -0.144 0.000 0.990 116 V HN 0.650 nan 8.190 nan 0.000 0.430 117 E N 3.973 124.142 120.200 -0.052 0.000 2.197 117 E HA 0.380 4.729 4.350 -0.001 0.000 0.281 117 E C -0.342 176.232 176.600 -0.045 0.000 0.995 117 E CA -0.541 55.836 56.400 -0.039 0.000 0.808 117 E CB 1.952 31.638 29.700 -0.025 0.000 1.093 117 E HN 0.645 nan 8.360 nan 0.000 0.394 118 M N 3.739 123.315 119.600 -0.040 0.000 2.455 118 M HA 0.023 4.503 4.480 -0.001 0.000 0.331 118 M C 0.131 176.417 176.300 -0.023 0.000 1.481 118 M CA 0.301 55.578 55.300 -0.038 0.000 1.362 118 M CB 0.065 32.646 32.600 -0.032 0.000 1.564 118 M HN 0.176 nan 8.290 nan 0.000 0.458 119 K N 1.286 121.671 120.400 -0.024 0.000 2.335 119 K HA 0.072 4.391 4.320 -0.001 0.000 0.195 119 K C 0.126 176.717 176.600 -0.014 0.000 1.058 119 K CA 0.067 56.343 56.287 -0.017 0.000 0.988 119 K CB -0.166 32.324 32.500 -0.018 0.000 0.880 119 K HN 0.808 nan 8.250 nan 0.000 0.513 120 D N 2.231 122.620 120.400 -0.017 0.000 2.662 120 D HA -0.105 4.535 4.640 -0.001 0.000 0.233 120 D C 0.441 176.736 176.300 -0.009 0.000 1.129 120 D CA 0.668 54.660 54.000 -0.014 0.000 0.851 120 D CB 0.542 41.331 40.800 -0.017 0.000 1.152 120 D HN 0.346 nan 8.370 nan 0.000 0.507 121 E N 2.677 122.873 120.200 -0.007 0.000 2.516 121 E HA -0.067 4.283 4.350 -0.001 0.000 0.199 121 E C 0.617 177.216 176.600 -0.002 0.000 1.069 121 E CA 0.175 56.573 56.400 -0.003 0.000 0.876 121 E CB 0.267 29.965 29.700 -0.003 0.000 0.843 121 E HN 0.393 nan 8.360 nan 0.000 0.530 122 N N 0.157 118.855 118.700 -0.003 0.000 2.203 122 N HA 0.120 4.860 4.740 -0.001 0.000 0.207 122 N C -0.588 174.921 175.510 -0.002 0.000 1.130 122 N CA 0.048 53.097 53.050 -0.002 0.000 0.861 122 N CB 1.209 39.695 38.487 -0.002 0.000 1.005 122 N HN -0.036 nan 8.380 nan 0.000 0.507 123 A N 0.797 123.615 122.820 -0.004 0.000 2.317 123 A HA 0.624 4.944 4.320 -0.001 0.000 0.327 123 A C 0.187 177.772 177.584 0.001 0.000 1.178 123 A CA -0.358 51.676 52.037 -0.004 0.000 0.817 123 A CB 0.773 19.767 19.000 -0.011 0.000 1.189 123 A HN 0.104 nan 8.150 nan 0.000 0.489 124 T N 0.019 114.575 114.554 0.004 0.000 2.893 124 T HA 0.704 5.053 4.350 -0.001 0.000 0.293 124 T C -0.902 173.807 174.700 0.016 0.000 1.027 124 T CA -0.583 61.524 62.100 0.011 0.000 0.988 124 T CB 1.160 70.036 68.868 0.012 0.000 1.043 124 T HN 1.135 nan 8.240 nan 0.000 0.461 125 L N 1.553 122.792 121.223 0.027 0.000 2.526 125 L HA 0.621 4.960 4.340 -0.001 0.000 0.263 125 L C -1.960 174.950 176.870 0.066 0.000 0.943 125 L CA -0.581 54.284 54.840 0.041 0.000 0.859 125 L CB 2.163 44.242 42.059 0.033 0.000 1.313 125 L HN 0.665 nan 8.230 nan 0.000 0.406 126 D N 2.737 123.198 120.400 0.101 0.000 2.233 126 D HA 0.391 5.031 4.640 -0.001 0.000 0.240 126 D C 0.965 177.350 176.300 0.142 0.000 1.074 126 D CA 0.299 54.386 54.000 0.146 0.000 0.838 126 D CB 2.238 43.209 40.800 0.286 0.000 1.124 126 D HN 0.711 nan 8.370 nan 0.000 0.475 127 G N 2.010 110.875 108.800 0.109 0.000 2.485 127 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.221 127 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.221 127 G C 1.430 176.392 174.900 0.104 0.000 1.115 127 G CA 0.757 45.920 45.100 0.106 0.000 0.751 127 G HN 0.569 nan 8.290 nan 0.000 0.567 128 G N -0.032 108.818 108.800 0.083 0.000 2.534 128 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.217 128 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.217 128 G C 1.199 176.174 174.900 0.126 0.000 1.128 128 G CA 0.708 45.822 45.100 0.024 0.000 0.784 128 G HN 0.339 nan 8.290 nan 0.000 0.542 129 D N -0.045 120.475 120.400 0.199 0.000 2.340 129 D HA 0.084 4.723 4.640 -0.001 0.000 0.220 129 D C 0.303 176.677 176.300 0.124 0.000 1.039 129 D CA 0.266 54.347 54.000 0.135 0.000 0.866 129 D CB 0.857 41.718 40.800 0.102 0.000 0.913 129 D HN 0.074 nan 8.370 nan 0.000 0.523 130 V N 1.903 121.904 119.914 0.144 0.000 2.417 130 V HA 0.282 4.402 4.120 -0.001 0.000 0.291 130 V C -0.310 175.914 176.094 0.216 0.000 1.024 130 V CA -0.915 61.510 62.300 0.208 0.000 0.861 130 V CB 2.238 34.201 31.823 0.233 0.000 0.985 130 V HN -0.099 nan 8.190 nan 0.000 0.436 131 L N 6.175 127.548 121.223 0.251 0.000 2.298 131 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 131 L C -1.064 175.926 176.870 0.201 0.000 1.013 131 L CA -0.186 54.771 54.840 0.196 0.000 0.824 131 L CB 1.146 43.297 42.059 0.154 0.000 1.221 131 L HN 0.559 nan 8.230 nan 0.000 0.418 132 F N 3.480 123.386 119.950 -0.075 0.000 2.427 132 F HA 0.447 4.973 4.527 -0.001 0.000 0.346 132 F C 1.112 176.772 175.800 -0.234 0.000 1.120 132 F CA -0.203 57.550 58.000 -0.413 0.000 1.033 132 F CB 1.697 40.315 39.000 -0.636 0.000 1.126 132 F HN 0.676 nan 8.300 nan 0.000 0.462 133 T N 1.270 115.265 114.554 -0.932 0.000 3.107 133 T HA 0.345 4.694 4.350 -0.001 0.000 0.249 133 T C 1.390 175.357 174.700 -1.222 0.000 1.096 133 T CA 0.526 62.140 62.100 -0.810 0.000 1.012 133 T CB -0.206 68.340 68.868 -0.536 0.000 0.977 133 T HN 1.446 nan 8.240 nan 0.000 0.527 134 G N 0.701 108.365 108.800 -1.893 0.000 2.258 134 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.233 134 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.233 134 G C 1.212 175.719 174.900 -0.656 0.000 1.006 134 G CA 0.265 44.702 45.100 -1.106 0.000 0.620 134 G HN 0.537 nan 8.290 nan 0.000 0.511 135 R N 0.291 120.390 120.500 -0.668 0.000 2.342 135 R HA 0.503 4.842 4.340 -0.001 0.000 0.204 135 R C 0.712 176.952 176.300 -0.100 0.000 0.882 135 R CA 1.730 57.634 56.100 -0.327 0.000 1.041 135 R CB 0.370 30.239 30.300 -0.718 0.000 1.188 135 R HN 1.024 nan 8.270 nan 0.000 0.598 136 E N -1.822 118.193 120.200 -0.308 0.000 2.432 136 E HA 0.341 4.690 4.350 -0.001 0.000 0.279 136 E C -1.478 174.910 176.600 -0.353 0.000 1.099 136 E CA -0.825 55.499 56.400 -0.126 0.000 0.859 136 E CB 0.596 30.220 29.700 -0.127 0.000 1.402 136 E HN 0.014 nan 8.360 nan 0.000 0.451 137 F N 0.432 120.309 119.950 -0.122 0.000 2.480 137 F HA 0.561 5.087 4.527 -0.001 0.000 0.329 137 F C -0.566 175.028 175.800 -0.345 0.000 1.091 137 F CA -0.669 57.276 58.000 -0.091 0.000 0.972 137 F CB 1.335 40.373 39.000 0.063 0.000 1.150 137 F HN 0.306 nan 8.300 nan 0.000 0.467 138 F N 1.926 122.015 119.950 0.232 0.000 2.469 138 F HA 0.672 5.198 4.527 -0.001 0.000 0.332 138 F C -0.504 175.396 175.800 0.167 0.000 1.103 138 F CA -1.098 56.995 58.000 0.156 0.000 0.979 138 F CB 1.751 40.785 39.000 0.058 0.000 1.137 138 F HN -0.035 nan 8.300 nan 0.000 0.463 139 V N 2.411 122.513 119.914 0.313 0.000 2.443 139 V HA 0.485 4.605 4.120 -0.001 0.000 0.293 139 V C 0.257 176.447 176.094 0.160 0.000 1.021 139 V CA -1.035 61.388 62.300 0.205 0.000 0.848 139 V CB 1.476 33.388 31.823 0.148 0.000 0.998 139 V HN 0.922 nan 8.190 nan 0.000 0.424 140 G N 5.068 113.941 108.800 0.122 0.000 2.343 140 G HA2 0.409 4.368 3.960 -0.001 0.000 0.254 140 G HA3 0.409 4.368 3.960 -0.001 0.000 0.254 140 G C -0.347 174.586 174.900 0.055 0.000 1.277 140 G CA -0.270 44.880 45.100 0.083 0.000 0.909 140 G HN 0.638 nan 8.290 nan 0.000 0.502 141 L N 3.204 124.458 121.223 0.052 0.000 2.259 141 L HA 0.404 4.743 4.340 -0.001 0.000 0.288 141 L C 0.686 177.560 176.870 0.006 0.000 1.051 141 L CA -0.389 54.468 54.840 0.028 0.000 0.824 141 L CB 0.653 42.734 42.059 0.038 0.000 1.206 141 L HN 0.727 nan 8.230 nan 0.000 0.429 142 S N 1.189 116.872 115.700 -0.028 0.000 2.911 142 S HA 0.564 5.034 4.470 -0.001 0.000 0.319 142 S C 0.891 175.448 174.600 -0.073 0.000 1.154 142 S CA -0.078 58.082 58.200 -0.067 0.000 0.857 142 S CB 1.523 64.627 63.200 -0.160 0.000 1.279 142 S HN 0.355 nan 8.310 nan 0.000 0.593 143 K N 0.013 120.355 120.400 -0.097 0.000 2.280 143 K HA 0.098 4.417 4.320 -0.001 0.000 0.202 143 K C 1.901 178.459 176.600 -0.070 0.000 1.047 143 K CA 1.252 57.499 56.287 -0.067 0.000 0.942 143 K CB -0.781 31.686 32.500 -0.055 0.000 0.739 143 K HN 0.502 nan 8.250 nan 0.000 0.457 144 R N -0.623 119.802 120.500 -0.125 0.000 2.250 144 R HA 0.117 4.456 4.340 -0.001 0.000 0.194 144 R C 0.086 176.365 176.300 -0.035 0.000 0.927 144 R CA 0.485 56.541 56.100 -0.073 0.000 1.052 144 R CB 0.368 30.613 30.300 -0.091 0.000 1.055 144 R HN 0.350 nan 8.270 nan 0.000 0.537 145 T N 2.809 117.333 114.554 -0.050 0.000 2.792 145 T HA 0.328 4.678 4.350 -0.001 0.000 0.280 145 T C -0.229 174.469 174.700 -0.004 0.000 0.990 145 T CA -0.825 61.269 62.100 -0.010 0.000 0.960 145 T CB 1.631 70.500 68.868 0.003 0.000 0.939 145 T HN 0.189 nan 8.240 nan 0.000 0.439 146 N N 1.561 120.264 118.700 0.005 0.000 2.592 146 N HA 0.277 5.017 4.740 -0.001 0.000 0.292 146 N C 1.018 176.536 175.510 0.013 0.000 1.260 146 N CA -0.997 52.058 53.050 0.007 0.000 0.910 146 N CB 0.642 39.131 38.487 0.004 0.000 1.257 146 N HN 0.388 nan 8.380 nan 0.000 0.569 147 Q N 0.045 119.854 119.800 0.015 0.000 2.112 147 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 147 Q C 1.854 177.860 176.000 0.011 0.000 0.987 147 Q CA 2.079 57.892 55.803 0.018 0.000 0.858 147 Q CB -0.143 28.606 28.738 0.018 0.000 0.905 147 Q HN 0.658 nan 8.270 nan 0.000 0.420 148 R N -0.517 119.987 120.500 0.005 0.000 2.096 148 R HA -0.012 4.327 4.340 -0.001 0.000 0.235 148 R C 2.156 178.451 176.300 -0.008 0.000 1.127 148 R CA 1.808 57.907 56.100 -0.002 0.000 0.968 148 R CB -1.050 29.248 30.300 -0.003 0.000 0.861 148 R HN 0.433 nan 8.270 nan 0.000 0.440 149 G N -0.461 108.337 108.800 -0.003 0.000 2.418 149 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 149 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 149 G C 1.536 176.429 174.900 -0.012 0.000 1.158 149 G CA 0.738 45.833 45.100 -0.007 0.000 0.771 149 G HN 0.475 nan 8.290 nan 0.000 0.545 150 A N 0.978 123.799 122.820 0.003 0.000 1.902 150 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 150 A C 2.142 179.722 177.584 -0.007 0.000 1.181 150 A CA 1.916 53.958 52.037 0.008 0.000 0.623 150 A CB -0.428 18.593 19.000 0.035 0.000 0.818 150 A HN 0.450 nan 8.150 nan 0.000 0.443 151 E N -0.343 119.853 120.200 -0.006 0.000 2.085 151 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 151 E C 1.809 178.382 176.600 -0.044 0.000 0.994 151 E CA 1.460 57.852 56.400 -0.015 0.000 0.801 151 E CB -0.329 29.366 29.700 -0.009 0.000 0.743 151 E HN 0.708 nan 8.360 nan 0.000 0.453 152 I N 0.726 121.263 120.570 -0.055 0.000 2.439 152 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 152 I C 2.398 178.422 176.117 -0.154 0.000 1.139 152 I CA 0.421 61.666 61.300 -0.091 0.000 1.438 152 I CB -0.019 37.934 38.000 -0.079 0.000 1.085 152 I HN 0.117 nan 8.210 nan 0.000 0.427 153 L N 0.727 121.866 121.223 -0.140 0.000 2.017 153 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 153 L C 2.734 179.478 176.870 -0.210 0.000 1.073 153 L CA 1.813 56.528 54.840 -0.208 0.000 0.745 153 L CB -0.346 41.637 42.059 -0.127 0.000 0.894 153 L HN 0.228 nan 8.230 nan 0.000 0.432 154 A N -0.613 122.146 122.820 -0.103 0.000 1.908 154 A HA -0.331 3.989 4.320 -0.001 0.000 0.218 154 A C 1.976 179.527 177.584 -0.055 0.000 1.181 154 A CA 2.201 54.215 52.037 -0.038 0.000 0.627 154 A CB -0.926 18.076 19.000 0.005 0.000 0.818 154 A HN 0.607 nan 8.150 nan 0.000 0.445 155 D N -1.581 118.763 120.400 -0.094 0.000 2.312 155 D HA -0.055 4.584 4.640 -0.001 0.000 0.211 155 D C 1.748 177.954 176.300 -0.157 0.000 0.964 155 D CA 1.646 55.590 54.000 -0.092 0.000 0.877 155 D CB 0.029 40.779 40.800 -0.084 0.000 0.924 155 D HN 0.385 nan 8.370 nan 0.000 0.515 156 T N -1.176 113.192 114.554 -0.310 0.000 2.939 156 T HA 0.093 4.443 4.350 -0.001 0.000 0.254 156 T C 0.510 174.895 174.700 -0.525 0.000 1.041 156 T CA 0.342 62.128 62.100 -0.524 0.000 1.142 156 T CB -0.094 68.239 68.868 -0.893 0.000 0.874 156 T HN 0.089 nan 8.240 nan 0.000 0.452 157 F N 2.124 122.041 119.950 -0.055 0.000 2.508 157 F HA 0.277 4.804 4.527 -0.001 0.000 0.329 157 F C 1.400 177.284 175.800 0.140 0.000 1.198 157 F CA -0.904 57.129 58.000 0.054 0.000 1.268 157 F CB 0.306 39.287 39.000 -0.031 0.000 1.584 157 F HN -0.185 nan 8.300 nan 0.000 0.570 158 K N -0.933 119.590 120.400 0.205 0.000 2.211 158 K HA -0.123 4.197 4.320 -0.001 0.000 0.203 158 K C 1.154 177.829 176.600 0.124 0.000 1.050 158 K CA 1.053 57.416 56.287 0.127 0.000 0.945 158 K CB -0.266 32.269 32.500 0.059 0.000 0.732 158 K HN 0.454 nan 8.250 nan 0.000 0.451 159 D N -1.040 119.435 120.400 0.125 0.000 2.350 159 D HA 0.002 4.641 4.640 -0.001 0.000 0.216 159 D C -0.165 176.017 176.300 -0.197 0.000 0.968 159 D CA 0.901 54.854 54.000 -0.078 0.000 0.894 159 D CB -0.030 40.649 40.800 -0.202 0.000 0.909 159 D HN 0.403 nan 8.370 nan 0.000 0.520 160 Y N -0.409 120.041 120.300 0.251 0.000 2.485 160 Y HA 0.534 5.084 4.550 -0.001 0.000 0.345 160 Y C 0.258 176.318 175.900 0.267 0.000 0.998 160 Y CA -1.449 56.828 58.100 0.294 0.000 1.059 160 Y CB 1.563 40.312 38.460 0.483 0.000 1.234 160 Y HN -0.258 nan 8.280 nan 0.000 0.461 161 A N 2.071 125.107 122.820 0.360 0.000 2.425 161 A HA 0.597 4.916 4.320 -0.001 0.000 0.249 161 A C -0.860 176.885 177.584 0.267 0.000 1.084 161 A CA -0.317 51.867 52.037 0.244 0.000 0.781 161 A CB 0.116 19.217 19.000 0.169 0.000 1.019 161 A HN 0.512 nan 8.150 nan 0.000 0.490 162 V N 2.140 122.167 119.914 0.189 0.000 2.588 162 V HA 0.596 4.715 4.120 -0.001 0.000 0.304 162 V C -0.089 176.065 176.094 0.100 0.000 1.042 162 V CA -0.372 62.025 62.300 0.162 0.000 0.877 162 V CB 1.794 33.696 31.823 0.132 0.000 0.996 162 V HN 0.942 nan 8.190 nan 0.000 0.425 163 S N 1.976 117.730 115.700 0.090 0.000 2.548 163 S HA 0.739 5.209 4.470 -0.001 0.000 0.286 163 S C -0.131 174.613 174.600 0.240 0.000 1.098 163 S CA -0.787 57.514 58.200 0.169 0.000 0.930 163 S CB 2.194 65.539 63.200 0.242 0.000 1.070 163 S HN 0.939 nan 8.310 nan 0.000 0.480 164 T N -1.135 113.537 114.554 0.197 0.000 2.902 164 T HA 0.761 5.110 4.350 -0.001 0.000 0.283 164 T C -0.551 174.253 174.700 0.173 0.000 1.009 164 T CA -0.826 61.379 62.100 0.175 0.000 1.051 164 T CB 1.455 70.391 68.868 0.113 0.000 0.999 164 T HN 0.565 nan 8.240 nan 0.000 0.474 165 V N 3.232 123.236 119.914 0.150 0.000 2.569 165 V HA 0.561 4.681 4.120 -0.001 0.000 0.301 165 V C -2.904 173.245 176.094 0.092 0.000 1.044 165 V CA -2.512 59.854 62.300 0.111 0.000 0.874 165 V CB 1.974 33.855 31.823 0.095 0.000 1.002 165 V HN 0.831 nan 8.190 nan 0.000 0.424 166 P HA 0.243 nan 4.420 nan 0.000 0.265 166 P C -1.116 176.228 177.300 0.074 0.000 1.193 166 P CA 0.221 63.355 63.100 0.056 0.000 0.765 166 P CB 0.824 32.546 31.700 0.037 0.000 0.823 167 V N 2.609 122.567 119.914 0.072 0.000 2.638 167 V HA 0.611 4.731 4.120 -0.001 0.000 0.306 167 V C 0.243 176.377 176.094 0.066 0.000 1.052 167 V CA -0.840 61.529 62.300 0.114 0.000 0.885 167 V CB 1.794 33.705 31.823 0.146 0.000 0.999 167 V HN 0.662 nan 8.190 nan 0.000 0.424 168 A N 2.653 125.511 122.820 0.064 0.000 2.287 168 A HA 0.608 4.927 4.320 -0.001 0.000 0.273 168 A C 0.490 178.094 177.584 0.033 0.000 1.091 168 A CA -0.033 52.022 52.037 0.031 0.000 0.817 168 A CB 0.060 19.064 19.000 0.007 0.000 1.069 168 A HN 0.998 nan 8.150 nan 0.000 0.492 169 D N -0.541 119.869 120.400 0.017 0.000 2.746 169 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 169 D C 1.008 177.323 176.300 0.025 0.000 1.129 169 D CA 2.190 56.201 54.000 0.018 0.000 0.691 169 D CB -1.373 39.438 40.800 0.019 0.000 1.077 169 D HN 1.907 nan 8.370 nan 0.000 0.432 170 G N -1.016 107.791 108.800 0.012 0.000 2.189 170 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.267 170 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.267 170 G C 0.555 175.480 174.900 0.042 0.000 0.975 170 G CA 0.746 45.855 45.100 0.016 0.000 0.644 170 G HN 0.500 nan 8.290 nan 0.000 0.537 171 L N -0.242 121.018 121.223 0.061 0.000 2.456 171 L HA 0.634 4.973 4.340 -0.001 0.000 0.257 171 L C 0.907 177.805 176.870 0.047 0.000 1.162 171 L CA -1.002 53.913 54.840 0.125 0.000 0.808 171 L CB 0.551 42.746 42.059 0.227 0.000 1.136 171 L HN 0.175 nan 8.230 nan 0.000 0.466 172 H N -0.220 118.840 119.070 -0.016 0.000 2.533 172 H HA 0.175 4.730 4.556 -0.001 0.000 0.343 172 H C 0.418 175.625 175.328 -0.202 0.000 1.160 172 H CA -0.717 55.290 56.048 -0.068 0.000 1.218 172 H CB 1.458 31.172 29.762 -0.079 0.000 1.566 172 H HN 0.392 nan 8.280 nan 0.000 0.522 173 L N 1.420 122.587 121.223 -0.094 0.000 2.021 173 L HA -0.208 4.131 4.340 -0.001 0.000 0.215 173 L C 1.226 177.681 176.870 -0.692 0.000 1.074 173 L CA 1.989 56.613 54.840 -0.360 0.000 0.760 173 L CB -0.351 41.639 42.059 -0.115 0.000 0.889 173 L HN 0.559 nan 8.230 nan 0.000 0.433 174 K N -1.037 119.170 120.400 -0.322 0.000 2.522 174 K HA 0.098 4.417 4.320 -0.001 0.000 0.194 174 K C 1.732 178.163 176.600 -0.281 0.000 1.026 174 K CA 0.459 56.569 56.287 -0.295 0.000 1.119 174 K CB 0.024 32.458 32.500 -0.110 0.000 0.856 174 K HN 0.287 nan 8.250 nan 0.000 0.513 175 S N 0.814 116.318 115.700 -0.328 0.000 2.469 175 S HA -0.105 4.364 4.470 -0.001 0.000 0.238 175 S C 0.869 175.426 174.600 -0.071 0.000 0.998 175 S CA 0.962 59.079 58.200 -0.138 0.000 0.957 175 S CB -0.100 63.117 63.200 0.029 0.000 0.764 175 S HN 0.520 nan 8.310 nan 0.000 0.514 176 F N -0.807 119.144 119.950 0.001 0.000 2.901 176 F HA 0.545 5.072 4.527 -0.001 0.000 0.329 176 F C -0.031 175.756 175.800 -0.022 0.000 1.185 176 F CA -1.805 56.183 58.000 -0.021 0.000 1.114 176 F CB -0.597 38.386 39.000 -0.028 0.000 1.199 176 F HN 0.225 nan 8.300 nan 0.000 0.513 177 C N -0.023 119.206 119.300 -0.119 0.000 3.312 177 C HA 0.935 5.394 4.460 -0.001 0.000 0.332 177 C C -0.587 174.375 174.990 -0.046 0.000 1.340 177 C CA -0.344 58.659 59.018 -0.025 0.000 1.265 177 C CB 1.418 29.153 27.740 -0.009 0.000 1.563 177 C HN 0.990 nan 8.230 nan 0.000 0.471 178 S N 0.889 116.592 115.700 0.006 0.000 2.645 178 S HA 0.613 5.083 4.470 -0.001 0.000 0.268 178 S C -1.334 173.299 174.600 0.056 0.000 1.110 178 S CA -0.756 57.464 58.200 0.034 0.000 0.823 178 S CB 0.650 63.886 63.200 0.060 0.000 1.091 178 S HN 1.042 nan 8.310 nan 0.000 0.466 179 M N 1.673 121.331 119.600 0.096 0.000 2.200 179 M HA 0.512 4.992 4.480 -0.001 0.000 0.355 179 M C 1.076 177.474 176.300 0.162 0.000 1.283 179 M CA -0.334 55.033 55.300 0.111 0.000 1.124 179 M CB 0.465 33.217 32.600 0.253 0.000 1.625 179 M HN 1.075 nan 8.290 nan 0.000 0.463 180 A N 2.290 125.164 122.820 0.090 0.000 2.343 180 A HA 0.606 4.925 4.320 -0.001 0.000 0.223 180 A C 0.872 178.467 177.584 0.018 0.000 1.214 180 A CA 0.643 52.758 52.037 0.131 0.000 0.900 180 A CB 0.208 19.274 19.000 0.111 0.000 0.942 180 A HN 0.884 nan 8.150 nan 0.000 0.507 181 G N -0.916 107.710 108.800 -0.290 0.000 2.349 181 G HA2 0.463 4.423 3.960 -0.001 0.000 0.294 181 G HA3 0.463 4.423 3.960 -0.001 0.000 0.294 181 G C -3.567 171.049 174.900 -0.473 0.000 1.380 181 G CA -0.740 43.908 45.100 -0.753 0.000 0.811 181 G HN -0.110 nan 8.290 nan 0.000 0.519 182 P HA 0.161 nan 4.420 nan 0.000 0.268 182 P C 0.405 177.556 177.300 -0.249 0.000 1.205 182 P CA 0.405 63.375 63.100 -0.218 0.000 0.771 182 P CB 0.680 32.373 31.700 -0.010 0.000 0.858 183 N N -0.529 117.991 118.700 -0.301 0.000 2.678 183 N HA -0.220 4.520 4.740 -0.001 0.000 0.250 183 N C -0.799 174.693 175.510 -0.029 0.000 1.136 183 N CA 0.840 53.816 53.050 -0.124 0.000 0.757 183 N CB -1.211 37.199 38.487 -0.128 0.000 1.135 183 N HN 0.357 nan 8.380 nan 0.000 0.565 184 L N 0.841 122.001 121.223 -0.106 0.000 2.372 184 L HA 0.578 4.917 4.340 -0.001 0.000 0.273 184 L C -0.736 176.089 176.870 -0.074 0.000 0.989 184 L CA -0.614 54.184 54.840 -0.071 0.000 0.841 184 L CB 1.091 43.093 42.059 -0.095 0.000 1.225 184 L HN 0.097 nan 8.230 nan 0.000 0.414 185 I N 5.247 125.780 120.570 -0.063 0.000 2.304 185 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 185 I C 0.569 176.664 176.117 -0.038 0.000 1.018 185 I CA -0.522 60.731 61.300 -0.078 0.000 1.260 185 I CB 1.523 39.438 38.000 -0.141 0.000 1.390 185 I HN 0.763 nan 8.210 nan 0.000 0.475 186 A N 7.458 130.279 122.820 0.001 0.000 2.454 186 A HA 0.566 4.885 4.320 -0.001 0.000 0.260 186 A C -0.590 177.005 177.584 0.018 0.000 1.106 186 A CA 0.052 52.103 52.037 0.023 0.000 0.780 186 A CB 0.226 19.301 19.000 0.125 0.000 1.044 186 A HN 0.636 nan 8.150 nan 0.000 0.498 187 I N 1.863 122.433 120.570 -0.001 0.000 2.656 187 I HA 0.637 4.807 4.170 -0.001 0.000 0.292 187 I C 0.501 176.626 176.117 0.013 0.000 1.144 187 I CA 0.036 61.356 61.300 0.034 0.000 1.038 187 I CB 2.023 40.027 38.000 0.007 0.000 1.244 187 I HN 0.714 nan 8.210 nan 0.000 0.420 188 G N 3.372 112.207 108.800 0.058 0.000 2.580 188 G HA2 0.396 4.356 3.960 -0.001 0.000 0.278 188 G HA3 0.396 4.356 3.960 -0.001 0.000 0.278 188 G C 0.081 174.952 174.900 -0.048 0.000 1.212 188 G CA -0.205 44.898 45.100 0.004 0.000 0.939 188 G HN 0.635 nan 8.290 nan 0.000 0.513 189 S N -0.620 115.043 115.700 -0.062 0.000 2.556 189 S HA 0.119 4.588 4.470 -0.001 0.000 0.216 189 S C 1.561 176.109 174.600 -0.087 0.000 0.970 189 S CA 0.144 58.301 58.200 -0.072 0.000 0.912 189 S CB -0.034 63.131 63.200 -0.059 0.000 0.790 189 S HN 0.898 nan 8.310 nan 0.000 0.504 190 S N 1.580 117.218 115.700 -0.103 0.000 2.587 190 S HA 0.136 4.606 4.470 -0.001 0.000 0.260 190 S C 1.038 175.552 174.600 -0.144 0.000 1.353 190 S CA -0.455 57.678 58.200 -0.112 0.000 0.995 190 S CB 0.652 63.782 63.200 -0.117 0.000 0.912 190 S HN 0.419 nan 8.310 nan 0.000 0.568 191 E N 0.943 121.070 120.200 -0.121 0.000 2.058 191 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 191 E C 2.009 178.501 176.600 -0.181 0.000 0.997 191 E CA 1.514 57.841 56.400 -0.122 0.000 0.801 191 E CB -0.384 29.263 29.700 -0.088 0.000 0.746 191 E HN 0.730 nan 8.360 nan 0.000 0.450 192 S N 0.495 116.061 115.700 -0.223 0.000 2.365 192 S HA -0.267 4.203 4.470 -0.001 0.000 0.221 192 S C 2.075 176.319 174.600 -0.592 0.000 1.037 192 S CA 1.425 59.419 58.200 -0.343 0.000 1.060 192 S CB -0.546 62.448 63.200 -0.343 0.000 0.974 192 S HN 0.527 nan 8.310 nan 0.000 0.427 193 A N 1.436 123.792 122.820 -0.773 0.000 1.883 193 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 193 A C 2.171 179.506 177.584 -0.415 0.000 1.186 193 A CA 1.510 52.976 52.037 -0.951 0.000 0.624 193 A CB -0.663 18.036 19.000 -0.502 0.000 0.822 193 A HN 0.453 nan 8.150 nan 0.000 0.444 194 Q N -0.282 119.360 119.800 -0.264 0.000 2.119 194 Q HA -0.131 4.209 4.340 -0.001 0.000 0.201 194 Q C 1.995 177.909 176.000 -0.144 0.000 0.972 194 Q CA 1.551 57.258 55.803 -0.159 0.000 0.847 194 Q CB -0.315 28.352 28.738 -0.119 0.000 0.903 194 Q HN 0.719 nan 8.270 nan 0.000 0.433 195 K N 0.398 120.699 120.400 -0.164 0.000 2.097 195 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 195 K C 2.078 178.614 176.600 -0.107 0.000 1.049 195 K CA 1.129 57.344 56.287 -0.120 0.000 0.933 195 K CB -0.079 32.350 32.500 -0.118 0.000 0.717 195 K HN 0.128 nan 8.250 nan 0.000 0.442 196 A N 1.274 124.007 122.820 -0.146 0.000 1.873 196 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 196 A C 2.066 179.609 177.584 -0.067 0.000 1.186 196 A CA 1.006 53.009 52.037 -0.056 0.000 0.616 196 A CB -0.554 18.470 19.000 0.040 0.000 0.823 196 A HN 0.239 nan 8.150 nan 0.000 0.442 197 L N 0.098 121.273 121.223 -0.080 0.000 2.013 197 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 197 L C 2.202 179.001 176.870 -0.118 0.000 1.073 197 L CA 2.432 57.207 54.840 -0.108 0.000 0.753 197 L CB -0.557 41.454 42.059 -0.080 0.000 0.890 197 L HN 0.378 nan 8.230 nan 0.000 0.432 198 K N -0.527 119.822 120.400 -0.085 0.000 2.026 198 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 198 K C 2.093 178.662 176.600 -0.051 0.000 1.048 198 K CA 1.930 58.181 56.287 -0.059 0.000 0.929 198 K CB -0.347 32.124 32.500 -0.048 0.000 0.713 198 K HN 0.353 nan 8.250 nan 0.000 0.439 199 I N 1.045 121.582 120.570 -0.055 0.000 2.163 199 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 199 I C 2.499 178.584 176.117 -0.053 0.000 1.085 199 I CA 1.478 62.758 61.300 -0.032 0.000 1.347 199 I CB -0.273 37.718 38.000 -0.016 0.000 1.044 199 I HN 0.221 nan 8.210 nan 0.000 0.408 200 M N -0.255 119.227 119.600 -0.196 0.000 2.080 200 M HA -0.267 4.212 4.480 -0.001 0.000 0.260 200 M C 2.395 178.573 176.300 -0.204 0.000 1.068 200 M CA 1.879 56.877 55.300 -0.503 0.000 1.109 200 M CB -0.585 31.365 32.600 -1.085 0.000 1.342 200 M HN 0.283 nan 8.290 nan 0.000 0.405 201 Q N -0.018 119.714 119.800 -0.112 0.000 2.124 201 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 201 Q C 1.968 178.017 176.000 0.082 0.000 0.977 201 Q CA 1.315 57.145 55.803 0.044 0.000 0.850 201 Q CB -0.280 28.470 28.738 0.020 0.000 0.901 201 Q HN 0.639 nan 8.270 nan 0.000 0.429 202 Q N -0.126 119.704 119.800 0.049 0.000 2.224 202 Q HA -0.027 4.312 4.340 -0.001 0.000 0.203 202 Q C 1.678 177.737 176.000 0.098 0.000 0.970 202 Q CA 0.888 56.726 55.803 0.059 0.000 0.865 202 Q CB 0.128 28.887 28.738 0.036 0.000 0.922 202 Q HN 0.391 nan 8.270 nan 0.000 0.445 203 M N -0.848 118.845 119.600 0.155 0.000 2.502 203 M HA 0.075 4.554 4.480 -0.001 0.000 0.243 203 M C 0.266 176.710 176.300 0.239 0.000 1.130 203 M CA 0.018 55.439 55.300 0.201 0.000 1.055 203 M CB 0.930 33.701 32.600 0.285 0.000 1.457 203 M HN -0.137 nan 8.290 nan 0.000 0.488 204 S N -0.365 115.499 115.700 0.272 0.000 2.526 204 S HA 0.244 4.714 4.470 -0.001 0.000 0.293 204 S C 0.085 174.766 174.600 0.135 0.000 1.092 204 S CA -0.843 57.523 58.200 0.278 0.000 0.980 204 S CB 1.169 64.710 63.200 0.569 0.000 1.048 204 S HN 0.152 nan 8.310 nan 0.000 0.483 205 D N 1.612 122.002 120.400 -0.016 0.000 2.323 205 D HA 0.038 4.678 4.640 -0.001 0.000 0.209 205 D C -0.059 176.151 176.300 -0.150 0.000 0.973 205 D CA 0.767 54.705 54.000 -0.105 0.000 0.874 205 D CB -0.189 40.508 40.800 -0.173 0.000 0.930 205 D HN 0.661 nan 8.370 nan 0.000 0.521 206 H N 0.064 119.108 119.070 -0.044 0.000 2.848 206 H HA 0.368 4.923 4.556 -0.001 0.000 0.341 206 H C 1.121 176.266 175.328 -0.304 0.000 1.060 206 H CA 0.170 56.065 56.048 -0.255 0.000 1.444 206 H CB 0.300 29.782 29.762 -0.466 0.000 1.446 206 H HN -0.071 nan 8.280 nan 0.000 0.583 207 R N 3.434 123.812 120.500 -0.203 0.000 2.296 207 R HA 0.228 4.568 4.340 -0.001 0.000 0.327 207 R C -1.067 175.101 176.300 -0.221 0.000 1.137 207 R CA -0.559 55.459 56.100 -0.137 0.000 1.020 207 R CB -1.117 29.132 30.300 -0.085 0.000 1.110 207 R HN 0.619 nan 8.270 nan 0.000 0.499 208 Y N 0.970 121.276 120.300 0.010 0.000 2.307 208 Y HA 0.274 4.824 4.550 -0.000 0.000 0.324 208 Y C 0.593 176.465 175.900 -0.048 0.000 1.238 208 Y CA -0.397 57.682 58.100 -0.035 0.000 1.280 208 Y CB 1.197 39.632 38.460 -0.042 0.000 1.248 208 Y HN 0.575 nan 8.280 nan 0.000 0.508 209 D N 1.653 122.109 120.400 0.093 0.000 2.348 209 D HA 0.255 4.894 4.640 -0.001 0.000 0.249 209 D C -0.586 175.728 176.300 0.024 0.000 1.110 209 D CA -0.531 53.486 54.000 0.029 0.000 0.967 209 D CB 1.251 42.044 40.800 -0.012 0.000 1.139 209 D HN 0.514 nan 8.370 nan 0.000 0.466 210 K N -0.343 120.051 120.400 -0.010 0.000 2.385 210 K HA 0.641 4.960 4.320 -0.001 0.000 0.248 210 K C -1.321 175.245 176.600 -0.057 0.000 0.955 210 K CA -1.029 55.239 56.287 -0.031 0.000 0.816 210 K CB 1.820 34.300 32.500 -0.033 0.000 1.250 210 K HN 0.153 nan 8.250 nan 0.000 0.434 211 L N 1.721 122.900 121.223 -0.073 0.000 2.353 211 L HA 0.328 4.667 4.340 -0.001 0.000 0.270 211 L C -1.242 175.547 176.870 -0.135 0.000 1.003 211 L CA 0.117 54.886 54.840 -0.118 0.000 0.862 211 L CB 1.545 43.520 42.059 -0.140 0.000 1.221 211 L HN 0.779 nan 8.230 nan 0.000 0.430 212 T N 4.714 119.191 114.554 -0.128 0.000 2.771 212 T HA 0.594 4.944 4.350 -0.001 0.000 0.291 212 T C -0.169 174.439 174.700 -0.153 0.000 0.954 212 T CA -0.322 61.709 62.100 -0.115 0.000 1.045 212 T CB 0.986 69.803 68.868 -0.086 0.000 0.917 212 T HN 0.485 nan 8.240 nan 0.000 0.484 213 V N 2.142 121.969 119.914 -0.145 0.000 2.769 213 V HA 0.604 4.724 4.120 -0.001 0.000 0.312 213 V C -2.140 173.896 176.094 -0.096 0.000 1.061 213 V CA -2.497 59.707 62.300 -0.161 0.000 0.931 213 V CB 2.009 33.706 31.823 -0.209 0.000 1.010 213 V HN 0.471 nan 8.190 nan 0.000 0.433 214 P HA 0.077 nan 4.420 nan 0.000 0.233 214 P C -0.210 177.068 177.300 -0.038 0.000 1.167 214 P CA 0.727 63.801 63.100 -0.044 0.000 0.770 214 P CB 0.286 31.973 31.700 -0.021 0.000 0.837 215 D N 0.764 121.124 120.400 -0.067 0.000 2.441 215 D HA 0.074 4.713 4.640 -0.001 0.000 0.231 215 D C 0.330 176.537 176.300 -0.155 0.000 1.073 215 D CA -0.406 53.518 54.000 -0.126 0.000 0.850 215 D CB 1.536 42.191 40.800 -0.242 0.000 1.062 215 D HN -0.198 nan 8.370 nan 0.000 0.524 216 D N 1.718 122.071 120.400 -0.078 0.000 2.154 216 D HA -0.191 4.449 4.640 -0.001 0.000 0.190 216 D C 2.042 178.317 176.300 -0.042 0.000 1.003 216 D CA 1.084 55.081 54.000 -0.005 0.000 0.849 216 D CB 0.098 40.932 40.800 0.056 0.000 0.942 216 D HN 0.491 nan 8.370 nan 0.000 0.446 217 I N 0.514 121.000 120.570 -0.139 0.000 2.248 217 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 217 I C 2.133 178.125 176.117 -0.209 0.000 1.107 217 I CA 1.176 62.375 61.300 -0.168 0.000 1.373 217 I CB -0.226 37.674 38.000 -0.167 0.000 1.055 217 I HN -0.023 nan 8.210 nan 0.000 0.418 218 A N 0.299 122.899 122.820 -0.366 0.000 2.206 218 A HA 0.200 4.519 4.320 -0.001 0.000 0.211 218 A C 2.316 179.964 177.584 0.106 0.000 1.158 218 A CA 1.025 52.970 52.037 -0.154 0.000 0.761 218 A CB -0.431 18.446 19.000 -0.206 0.000 0.801 218 A HN 0.409 nan 8.150 nan 0.000 0.473 219 A N -0.075 122.774 122.820 0.049 0.000 2.167 219 A HA 0.006 4.326 4.320 -0.001 0.000 0.214 219 A C 1.111 178.764 177.584 0.116 0.000 1.151 219 A CA 0.207 52.313 52.037 0.114 0.000 0.735 219 A CB -0.346 18.696 19.000 0.071 0.000 0.802 219 A HN 0.492 nan 8.150 nan 0.000 0.467 220 N N 1.054 119.796 118.700 0.070 0.000 2.415 220 N HA 0.280 5.019 4.740 -0.001 0.000 0.246 220 N C -0.473 175.083 175.510 0.078 0.000 1.078 220 N CA 0.305 53.386 53.050 0.051 0.000 0.942 220 N CB 0.463 38.959 38.487 0.015 0.000 1.140 220 N HN 0.530 nan 8.380 nan 0.000 0.501 221 C N 2.436 121.789 119.300 0.088 0.000 3.108 221 C HA 0.693 5.153 4.460 -0.001 0.000 0.321 221 C C -0.100 174.945 174.990 0.091 0.000 1.357 221 C CA -1.101 57.955 59.018 0.064 0.000 1.562 221 C CB 0.483 28.222 27.740 -0.001 0.000 2.003 221 C HN 0.539 nan 8.230 nan 0.000 0.460 222 I N 1.503 122.119 120.570 0.077 0.000 2.382 222 I HA 0.301 4.471 4.170 -0.001 0.000 0.286 222 I C -1.071 175.116 176.117 0.116 0.000 1.002 222 I CA -0.244 61.105 61.300 0.083 0.000 1.135 222 I CB 1.122 39.138 38.000 0.026 0.000 1.288 222 I HN 0.764 nan 8.210 nan 0.000 0.448 223 Y N 7.875 128.204 120.300 0.048 0.000 2.308 223 Y HA 0.702 5.251 4.550 -0.001 0.000 0.329 223 Y C -1.236 174.644 175.900 -0.033 0.000 1.111 223 Y CA -0.292 57.846 58.100 0.062 0.000 1.179 223 Y CB 0.926 39.475 38.460 0.149 0.000 1.201 223 Y HN 0.404 nan 8.280 nan 0.000 0.483 224 L N 5.163 125.863 121.223 -0.873 0.000 2.393 224 L HA 0.427 4.767 4.340 -0.001 0.000 0.260 224 L C -1.041 175.208 176.870 -1.034 0.000 1.002 224 L CA -1.107 53.254 54.840 -0.797 0.000 0.818 224 L CB 2.041 43.863 42.059 -0.394 0.000 1.369 224 L HN 0.609 nan 8.230 nan 0.000 0.412 225 N N 2.503 120.834 118.700 -0.615 0.000 2.479 225 N HA 0.435 5.175 4.740 -0.001 0.000 0.261 225 N C -1.545 173.827 175.510 -0.229 0.000 0.979 225 N CA -0.348 52.498 53.050 -0.339 0.000 0.930 225 N CB 1.005 39.432 38.487 -0.099 0.000 1.172 225 N HN 0.359 nan 8.380 nan 0.000 0.499 226 I N 4.186 124.634 120.570 -0.205 0.000 2.404 226 I HA 0.410 4.579 4.170 -0.001 0.000 0.293 226 I C -2.078 173.966 176.117 -0.122 0.000 0.992 226 I CA -2.445 58.761 61.300 -0.157 0.000 1.149 226 I CB 1.449 39.357 38.000 -0.153 0.000 1.315 226 I HN 0.270 nan 8.210 nan 0.000 0.446 227 P HA 0.042 nan 4.420 nan 0.000 0.261 227 P C 0.190 177.445 177.300 -0.075 0.000 1.173 227 P CA 0.591 63.645 63.100 -0.077 0.000 0.760 227 P CB 0.251 31.911 31.700 -0.066 0.000 0.783 228 N N 1.225 119.884 118.700 -0.068 0.000 2.863 228 N HA -0.195 4.545 4.740 -0.001 0.000 0.245 228 N C 0.552 176.024 175.510 -0.064 0.000 1.001 228 N CA 1.489 54.504 53.050 -0.059 0.000 0.901 228 N CB -1.057 37.400 38.487 -0.049 0.000 1.124 228 N HN 0.577 nan 8.380 nan 0.000 0.582 229 K N -0.909 119.442 120.400 -0.082 0.000 2.485 229 K HA 0.349 4.668 4.320 -0.001 0.000 0.200 229 K C 1.236 177.772 176.600 -0.107 0.000 1.352 229 K CA 0.631 56.868 56.287 -0.083 0.000 0.953 229 K CB 0.927 33.375 32.500 -0.085 0.000 1.387 229 K HN 0.260 nan 8.250 nan 0.000 0.512 230 G N 1.793 110.503 108.800 -0.149 0.000 2.488 230 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.237 230 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.237 230 G C -0.793 173.955 174.900 -0.254 0.000 1.209 230 G CA -0.418 44.537 45.100 -0.242 0.000 0.929 230 G HN 0.279 nan 8.290 nan 0.000 0.578 231 H N -0.043 118.962 119.070 -0.108 0.000 2.928 231 H HA 0.449 5.005 4.556 -0.001 0.000 0.338 231 H C 0.306 175.518 175.328 -0.193 0.000 1.047 231 H CA 0.859 56.800 56.048 -0.179 0.000 1.435 231 H CB 0.787 30.284 29.762 -0.441 0.000 1.428 231 H HN 0.556 nan 8.280 nan 0.000 0.590 232 V N 4.751 124.598 119.914 -0.112 0.000 2.760 232 V HA 0.225 4.344 4.120 -0.001 0.000 0.309 232 V C -0.600 175.547 176.094 0.088 0.000 1.077 232 V CA -0.773 61.505 62.300 -0.037 0.000 0.910 232 V CB 2.605 34.342 31.823 -0.144 0.000 1.008 232 V HN 0.440 nan 8.190 nan 0.000 0.424 233 L N 5.358 126.701 121.223 0.201 0.000 2.439 233 L HA 0.618 4.957 4.340 -0.001 0.000 0.270 233 L C -0.975 175.950 176.870 0.092 0.000 0.972 233 L CA -0.106 54.859 54.840 0.208 0.000 0.836 233 L CB 1.722 43.968 42.059 0.311 0.000 1.255 233 L HN 0.551 nan 8.230 nan 0.000 0.404 234 L N 5.300 126.527 121.223 0.008 0.000 2.290 234 L HA 0.513 4.852 4.340 -0.001 0.000 0.284 234 L C -0.586 176.244 176.870 -0.067 0.000 1.078 234 L CA -0.621 54.179 54.840 -0.068 0.000 0.815 234 L CB 0.554 42.564 42.059 -0.083 0.000 1.162 234 L HN 0.795 nan 8.230 nan 0.000 0.435 235 H N 1.037 120.001 119.070 -0.176 0.000 2.946 235 H HA 0.623 5.179 4.556 -0.001 0.000 0.365 235 H C -0.694 174.579 175.328 -0.092 0.000 1.197 235 H CA -1.252 54.616 56.048 -0.300 0.000 1.131 235 H CB 0.992 30.278 29.762 -0.793 0.000 1.849 235 H HN 0.288 nan 8.280 nan 0.000 0.555 236 R N 0.562 121.138 120.500 0.127 0.000 2.738 236 R HA 0.217 4.556 4.340 -0.001 0.000 0.268 236 R C 0.107 176.540 176.300 0.222 0.000 1.062 236 R CA 0.191 56.404 56.100 0.188 0.000 1.158 236 R CB 0.370 30.887 30.300 0.363 0.000 1.046 236 R HN 0.961 nan 8.270 nan 0.000 0.493 237 T N -1.745 112.892 114.554 0.138 0.000 2.899 237 T HA 0.237 4.587 4.350 -0.001 0.000 0.284 237 T C -1.722 173.070 174.700 0.154 0.000 1.004 237 T CA -1.724 60.434 62.100 0.097 0.000 1.043 237 T CB 1.328 70.213 68.868 0.029 0.000 1.013 237 T HN 0.223 nan 8.240 nan 0.000 0.518 238 P HA -0.008 nan 4.420 nan 0.000 0.222 238 P C 0.904 178.241 177.300 0.061 0.000 1.147 238 P CA 0.880 64.054 63.100 0.124 0.000 0.790 238 P CB 0.071 31.835 31.700 0.107 0.000 0.780 239 E N -0.157 120.061 120.200 0.030 0.000 2.216 239 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 239 E C 1.895 178.452 176.600 -0.072 0.000 0.988 239 E CA 0.936 57.329 56.400 -0.012 0.000 0.834 239 E CB -0.457 29.236 29.700 -0.011 0.000 0.772 239 E HN 0.433 nan 8.360 nan 0.000 0.479 240 E N -0.796 119.344 120.200 -0.100 0.000 2.060 240 E HA -0.025 4.324 4.350 -0.001 0.000 0.189 240 E C -0.105 176.138 176.600 -0.595 0.000 0.974 240 E CA 0.733 56.936 56.400 -0.328 0.000 0.808 240 E CB 0.217 29.763 29.700 -0.256 0.000 0.768 240 E HN 0.265 nan 8.360 nan 0.000 0.453 241 Y N -0.177 120.169 120.300 0.078 0.000 2.513 241 Y HA 0.171 4.721 4.550 -0.001 0.000 0.341 241 Y C -1.989 173.963 175.900 0.086 0.000 1.075 241 Y CA -1.723 56.426 58.100 0.082 0.000 1.190 241 Y CB 1.351 39.874 38.460 0.105 0.000 1.111 241 Y HN 0.043 nan 8.280 nan 0.000 0.644 242 P HA -0.222 nan 4.420 nan 0.000 0.215 242 P C 0.922 178.289 177.300 0.111 0.000 1.157 242 P CA 1.774 64.942 63.100 0.113 0.000 0.874 242 P CB 0.569 32.309 31.700 0.065 0.000 0.790 243 E N -0.356 119.908 120.200 0.106 0.000 2.274 243 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 243 E C 2.147 178.772 176.600 0.043 0.000 0.996 243 E CA 0.733 57.171 56.400 0.063 0.000 0.840 243 E CB -0.716 29.015 29.700 0.052 0.000 0.772 243 E HN 0.282 nan 8.360 nan 0.000 0.491 244 S N 0.893 116.648 115.700 0.092 0.000 2.406 244 S HA 0.045 4.514 4.470 -0.001 0.000 0.224 244 S C 2.074 176.720 174.600 0.076 0.000 1.030 244 S CA 0.689 58.911 58.200 0.037 0.000 0.958 244 S CB 0.010 63.267 63.200 0.095 0.000 0.811 244 S HN 0.384 nan 8.310 nan 0.000 0.489 245 A N 1.952 124.895 122.820 0.206 0.000 1.972 245 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 245 A C 1.966 179.600 177.584 0.084 0.000 1.169 245 A CA 1.415 53.586 52.037 0.224 0.000 0.635 245 A CB -0.412 18.748 19.000 0.268 0.000 0.810 245 A HN 0.429 nan 8.150 nan 0.000 0.446 246 K N -0.491 119.936 120.400 0.045 0.000 2.147 246 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 246 K C 1.813 178.381 176.600 -0.052 0.000 1.049 246 K CA 1.296 57.586 56.287 0.005 0.000 0.936 246 K CB -0.275 32.228 32.500 0.005 0.000 0.722 246 K HN 0.342 nan 8.250 nan 0.000 0.446 247 V N 0.412 120.254 119.914 -0.121 0.000 2.270 247 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 247 V C 1.806 177.741 176.094 -0.264 0.000 1.043 247 V CA 1.629 63.794 62.300 -0.226 0.000 1.014 247 V CB -0.600 31.016 31.823 -0.345 0.000 0.645 247 V HN 0.246 nan 8.190 nan 0.000 0.447 248 Y N 0.529 120.718 120.300 -0.184 0.000 2.256 248 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 248 Y C 2.604 178.370 175.900 -0.223 0.000 1.155 248 Y CA 1.746 59.677 58.100 -0.281 0.000 1.203 248 Y CB -0.285 37.836 38.460 -0.565 0.000 0.980 248 Y HN 0.314 nan 8.280 nan 0.000 0.530 249 E N 1.242 121.431 120.200 -0.019 0.000 2.273 249 E HA -0.275 4.075 4.350 -0.001 0.000 0.198 249 E C 2.262 178.864 176.600 0.003 0.000 1.002 249 E CA 1.581 57.985 56.400 0.007 0.000 0.828 249 E CB -0.057 29.657 29.700 0.023 0.000 0.747 249 E HN 0.518 nan 8.360 nan 0.000 0.491 250 K N 0.561 120.945 120.400 -0.027 0.000 2.439 250 K HA 0.041 4.361 4.320 -0.001 0.000 0.197 250 K C 1.191 177.781 176.600 -0.018 0.000 1.041 250 K CA 0.685 56.957 56.287 -0.026 0.000 0.970 250 K CB -0.594 31.876 32.500 -0.050 0.000 0.773 250 K HN 0.144 nan 8.250 nan 0.000 0.479 251 L N 2.448 123.653 121.223 -0.029 0.000 2.382 251 L HA 0.021 4.360 4.340 -0.001 0.000 0.259 251 L C 1.163 178.090 176.870 0.094 0.000 1.291 251 L CA -0.506 54.323 54.840 -0.019 0.000 1.176 251 L CB 0.334 42.260 42.059 -0.221 0.000 1.373 251 L HN 0.093 nan 8.230 nan 0.000 0.426 252 K N -0.740 119.716 120.400 0.092 0.000 2.365 252 K HA -0.055 4.265 4.320 -0.001 0.000 0.199 252 K C 0.778 177.464 176.600 0.143 0.000 1.045 252 K CA 0.769 57.117 56.287 0.102 0.000 0.962 252 K CB -0.206 32.335 32.500 0.069 0.000 0.759 252 K HN 0.587 nan 8.250 nan 0.000 0.469 253 D N -0.597 119.927 120.400 0.206 0.000 2.368 253 D HA 0.088 4.728 4.640 -0.001 0.000 0.218 253 D C -0.323 176.164 176.300 0.312 0.000 1.112 253 D CA 0.085 54.227 54.000 0.238 0.000 0.834 253 D CB 0.039 40.978 40.800 0.232 0.000 0.953 253 D HN 0.370 nan 8.370 nan 0.000 0.505 254 H N 0.465 119.635 119.070 0.167 0.000 2.463 254 H HA 0.297 4.852 4.556 -0.001 0.000 0.332 254 H C 0.095 175.504 175.328 0.135 0.000 1.127 254 H CA -0.488 55.678 56.048 0.197 0.000 1.238 254 H CB 1.510 31.381 29.762 0.180 0.000 1.478 254 H HN -0.105 nan 8.280 nan 0.000 0.499 255 M N 4.457 124.174 119.600 0.194 0.000 2.220 255 M HA 0.206 4.685 4.480 -0.001 0.000 0.343 255 M C -1.352 175.046 176.300 0.163 0.000 1.470 255 M CA -0.203 55.174 55.300 0.129 0.000 1.161 255 M CB -0.188 32.443 32.600 0.052 0.000 1.737 255 M HN 0.416 nan 8.290 nan 0.000 0.464 256 L N 7.120 128.446 121.223 0.172 0.000 2.276 256 L HA 0.463 4.803 4.340 -0.001 0.000 0.286 256 L C -0.618 176.334 176.870 0.137 0.000 1.061 256 L CA -0.304 54.667 54.840 0.219 0.000 0.807 256 L CB 0.954 43.173 42.059 0.266 0.000 1.177 256 L HN 0.691 nan 8.230 nan 0.000 0.429 257 I N 5.176 125.776 120.570 0.049 0.000 2.448 257 I HA 0.301 4.471 4.170 -0.001 0.000 0.281 257 I C -2.290 173.610 176.117 -0.361 0.000 1.027 257 I CA -2.022 59.217 61.300 -0.101 0.000 1.111 257 I CB 1.897 39.846 38.000 -0.085 0.000 1.236 257 I HN 0.334 nan 8.210 nan 0.000 0.452 258 P HA 0.155 nan 4.420 nan 0.000 0.276 258 P C -0.674 176.488 177.300 -0.230 0.000 1.253 258 P CA -0.082 62.724 63.100 -0.491 0.000 0.766 258 P CB 1.300 32.856 31.700 -0.240 0.000 0.845 259 V N 3.511 123.309 119.914 -0.194 0.000 2.483 259 V HA 0.223 4.342 4.120 -0.001 0.000 0.297 259 V C 0.360 176.460 176.094 0.009 0.000 1.027 259 V CA -0.490 61.779 62.300 -0.050 0.000 0.855 259 V CB 1.804 33.628 31.823 0.002 0.000 0.995 259 V HN 0.440 nan 8.190 nan 0.000 0.424 260 S N 4.553 120.268 115.700 0.025 0.000 2.565 260 S HA 0.514 4.983 4.470 -0.001 0.000 0.276 260 S C 0.241 174.876 174.600 0.059 0.000 1.326 260 S CA -0.274 57.950 58.200 0.039 0.000 1.045 260 S CB 0.999 64.213 63.200 0.024 0.000 0.918 260 S HN 0.787 nan 8.310 nan 0.000 0.505 261 M N 2.471 122.110 119.600 0.064 0.000 3.741 261 M HA 0.144 4.623 4.480 -0.001 0.000 0.507 261 M C 1.210 177.550 176.300 0.066 0.000 1.722 261 M CA -0.049 55.289 55.300 0.064 0.000 0.692 261 M CB -0.456 32.186 32.600 0.070 0.000 1.492 261 M HN 0.628 nan 8.290 nan 0.000 0.555 262 S N -0.700 115.029 115.700 0.048 0.000 2.383 262 S HA -0.116 4.353 4.470 -0.001 0.000 0.229 262 S C 1.506 176.128 174.600 0.038 0.000 1.030 262 S CA 1.519 59.739 58.200 0.033 0.000 1.002 262 S CB -0.273 62.926 63.200 -0.002 0.000 0.829 262 S HN 0.566 nan 8.310 nan 0.000 0.467 263 E N 1.500 121.724 120.200 0.039 0.000 2.051 263 E HA 0.131 4.481 4.350 -0.001 0.000 0.189 263 E C 2.227 178.865 176.600 0.063 0.000 0.979 263 E CA 0.749 57.173 56.400 0.040 0.000 0.803 263 E CB -0.462 29.257 29.700 0.031 0.000 0.761 263 E HN 0.532 nan 8.360 nan 0.000 0.451 264 L N 0.937 122.212 121.223 0.088 0.000 2.217 264 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 264 L C 2.525 179.463 176.870 0.114 0.000 1.107 264 L CA 0.786 55.724 54.840 0.163 0.000 0.783 264 L CB -0.333 41.871 42.059 0.242 0.000 0.919 264 L HN 0.184 nan 8.230 nan 0.000 0.442 265 E N 1.089 121.332 120.200 0.072 0.000 2.171 265 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 265 E C 1.946 178.565 176.600 0.031 0.000 0.997 265 E CA 1.378 57.805 56.400 0.044 0.000 0.810 265 E CB 0.124 29.872 29.700 0.080 0.000 0.738 265 E HN 0.422 nan 8.360 nan 0.000 0.467 266 K N -0.011 120.414 120.400 0.041 0.000 2.211 266 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 266 K C 1.556 178.172 176.600 0.027 0.000 1.047 266 K CA 1.346 57.652 56.287 0.033 0.000 0.935 266 K CB 0.097 32.617 32.500 0.033 0.000 0.728 266 K HN 0.200 nan 8.250 nan 0.000 0.452 267 V N -1.885 118.051 119.914 0.035 0.000 2.982 267 V HA 0.185 4.305 4.120 -0.001 0.000 0.368 267 V C -0.784 175.247 176.094 -0.105 0.000 1.350 267 V CA -0.502 61.810 62.300 0.019 0.000 1.251 267 V CB -0.394 31.493 31.823 0.105 0.000 1.284 267 V HN 0.183 nan 8.190 nan 0.000 0.533 268 D N 0.283 120.617 120.400 -0.110 0.000 2.870 268 D HA -0.131 4.508 4.640 -0.001 0.000 0.228 268 D C 0.715 176.789 176.300 -0.376 0.000 1.147 268 D CA 1.493 55.385 54.000 -0.180 0.000 0.757 268 D CB -1.202 39.508 40.800 -0.149 0.000 1.091 268 D HN 0.893 nan 8.370 nan 0.000 0.429 269 G N 0.361 108.933 108.800 -0.379 0.000 2.377 269 G HA2 0.573 4.533 3.960 -0.001 0.000 0.316 269 G HA3 0.573 4.533 3.960 -0.001 0.000 0.316 269 G C 0.516 175.342 174.900 -0.122 0.000 1.115 269 G CA -0.514 44.273 45.100 -0.521 0.000 0.952 269 G HN 0.125 nan 8.290 nan 0.000 0.441 270 L N 1.681 122.832 121.223 -0.120 0.000 2.585 270 L HA 0.447 4.787 4.340 -0.001 0.000 0.260 270 L C 1.640 178.522 176.870 0.019 0.000 1.085 270 L CA -1.056 53.772 54.840 -0.020 0.000 0.913 270 L CB 0.787 42.828 42.059 -0.031 0.000 1.638 270 L HN 0.364 nan 8.230 nan 0.000 0.531 271 L N -0.272 120.991 121.223 0.066 0.000 2.027 271 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 271 L C 2.680 179.666 176.870 0.193 0.000 1.074 271 L CA 1.812 56.743 54.840 0.152 0.000 0.745 271 L CB -0.713 41.462 42.059 0.192 0.000 0.898 271 L HN 0.925 nan 8.230 nan 0.000 0.433 272 T N -3.530 111.099 114.554 0.125 0.000 2.915 272 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 272 T C 1.919 176.693 174.700 0.122 0.000 1.071 272 T CA 1.112 63.289 62.100 0.129 0.000 1.132 272 T CB -0.989 67.927 68.868 0.079 0.000 0.878 272 T HN 0.354 nan 8.240 nan 0.000 0.479 273 C N 0.914 120.259 119.300 0.075 0.000 2.411 273 C HA -0.019 4.441 4.460 -0.001 0.000 0.279 273 C C 2.855 177.967 174.990 0.203 0.000 1.288 273 C CA 0.038 59.114 59.018 0.097 0.000 1.764 273 C CB -1.731 26.022 27.740 0.021 0.000 1.974 273 C HN 0.672 nan 8.230 nan 0.000 0.498 274 C N 1.412 120.801 119.300 0.150 0.000 2.697 274 C HA 0.254 4.713 4.460 -0.001 0.000 0.267 274 C C 1.145 176.272 174.990 0.228 0.000 1.278 274 C CA 0.065 59.131 59.018 0.080 0.000 1.708 274 C CB -2.138 25.373 27.740 -0.381 0.000 1.860 274 C HN 0.789 nan 8.230 nan 0.000 0.589 275 S N -1.197 114.661 115.700 0.263 0.000 2.570 275 S HA 0.711 5.181 4.470 -0.001 0.000 0.270 275 S C -1.305 173.380 174.600 0.143 0.000 1.149 275 S CA -0.550 57.783 58.200 0.222 0.000 0.837 275 S CB 1.421 64.762 63.200 0.235 0.000 1.124 275 S HN -0.093 nan 8.310 nan 0.000 0.465 276 V N 2.112 122.089 119.914 0.105 0.000 2.417 276 V HA 0.517 4.637 4.120 -0.001 0.000 0.291 276 V C -0.570 175.558 176.094 0.057 0.000 1.024 276 V CA -0.625 61.721 62.300 0.076 0.000 0.861 276 V CB 1.154 33.018 31.823 0.068 0.000 0.985 276 V HN 0.829 nan 8.190 nan 0.000 0.436 277 L N 5.835 127.080 121.223 0.037 0.000 2.325 277 L HA 0.696 5.036 4.340 -0.001 0.000 0.278 277 L C -0.807 176.070 176.870 0.012 0.000 1.023 277 L CA -0.490 54.359 54.840 0.016 0.000 0.811 277 L CB 1.865 43.916 42.059 -0.014 0.000 1.249 277 L HN 0.477 nan 8.230 nan 0.000 0.431 278 I N 1.927 122.514 120.570 0.029 0.000 2.619 278 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 278 I C -0.658 175.492 176.117 0.054 0.000 1.100 278 I CA -0.420 60.899 61.300 0.032 0.000 1.043 278 I CB 2.243 40.263 38.000 0.032 0.000 1.239 278 I HN 0.435 nan 8.210 nan 0.000 0.420 279 N N 5.216 123.935 118.700 0.031 0.000 2.485 279 N HA 0.262 5.002 4.740 -0.001 0.000 0.243 279 N C -0.953 174.593 175.510 0.060 0.000 0.987 279 N CA -0.463 52.613 53.050 0.043 0.000 0.940 279 N CB 0.844 39.341 38.487 0.017 0.000 1.122 279 N HN 0.490 nan 8.380 nan 0.000 0.509 280 K N 2.149 122.618 120.400 0.114 0.000 2.213 280 K HA 0.471 4.791 4.320 -0.001 0.000 0.270 280 K C 0.463 177.107 176.600 0.074 0.000 1.002 280 K CA -0.650 55.685 56.287 0.081 0.000 0.868 280 K CB 0.530 33.066 32.500 0.060 0.000 1.093 280 K HN 0.471 nan 8.250 nan 0.000 0.454 281 K N 0.000 120.427 120.400 0.044 0.000 2.780 281 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 281 K CA 0.000 56.310 56.287 0.038 0.000 0.838 281 K CB 0.000 32.517 32.500 0.028 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543