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 3mle_1_E DATA FIRST_RESID -1 DATA SEQUENCE GHMLFISATN TNAGKTTCAR LLAQYCNACG VKTILLKPIE TGVNDAINHS DATA SEQUENCE SDAHLFLQDN RLLDRSLTLK DISFYRYHKV SAPLIAQQEE DPNAPIDTDN DATA SEQUENCE LTQRLHNFTK TYDLVIVEGA GGLCVPITLE ENMLDFALKL KAKMLLISHD DATA SEQUENCE NLGLINDCLL NDFLLKSHQL DYKIAINLKG NNTAFHSISL PYIELFNTRS DATA SEQUENCE NNPIVIFQQS LKVLMSFALK G 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.792 174.900 -0.179 0.000 0.946 -1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 0 H N -0.462 118.641 119.070 0.055 0.000 2.567 0 H HA 0.659 5.216 4.556 0.001 0.000 0.345 0 H C -0.465 174.871 175.328 0.013 0.000 1.169 0 H CA -0.310 55.755 56.048 0.029 0.000 1.227 0 H CB 2.088 31.851 29.762 0.001 0.000 1.607 0 H HN 0.475 nan 8.280 nan 0.000 0.534 1 M N 2.891 122.563 119.600 0.121 0.000 2.197 1 M HA 0.221 4.701 4.480 0.001 0.000 0.301 1 M C -1.786 174.542 176.300 0.047 0.000 0.987 1 M CA -1.118 54.201 55.300 0.032 0.000 0.921 1 M CB 1.422 33.983 32.600 -0.065 0.000 1.569 1 M HN 0.268 nan 8.290 nan 0.000 0.431 2 L N 5.790 127.036 121.223 0.039 0.000 2.298 2 L HA 0.533 4.873 4.340 0.001 0.000 0.284 2 L C -1.755 175.167 176.870 0.086 0.000 1.013 2 L CA -0.059 54.831 54.840 0.084 0.000 0.824 2 L CB 1.106 43.218 42.059 0.088 0.000 1.221 2 L HN 0.669 nan 8.230 nan 0.000 0.418 3 F N 5.700 125.649 119.950 -0.002 0.000 2.412 3 F HA 0.540 5.068 4.527 0.001 0.000 0.348 3 F C -0.100 175.721 175.800 0.036 0.000 1.102 3 F CA -0.184 57.804 58.000 -0.019 0.000 1.196 3 F CB 0.676 39.639 39.000 -0.062 0.000 1.144 3 F HN 0.328 nan 8.300 nan 0.000 0.541 4 I N 5.430 125.931 120.570 -0.115 0.000 2.389 4 I HA 0.277 4.447 4.170 0.001 0.000 0.288 4 I C -0.278 175.878 176.117 0.065 0.000 0.999 4 I CA -0.247 61.072 61.300 0.031 0.000 1.129 4 I CB 1.585 39.563 38.000 -0.037 0.000 1.288 4 I HN 0.535 nan 8.210 nan 0.000 0.444 5 S N 4.337 120.170 115.700 0.222 0.000 2.841 5 S HA 0.976 5.446 4.470 0.001 0.000 0.318 5 S C -0.980 173.685 174.600 0.108 0.000 1.127 5 S CA -0.296 58.035 58.200 0.219 0.000 0.883 5 S CB 2.080 65.463 63.200 0.305 0.000 1.271 5 S HN 0.736 nan 8.310 nan 0.000 0.567 6 A N -0.144 122.728 122.820 0.087 0.000 2.588 6 A HA 0.594 4.915 4.320 0.001 0.000 0.290 6 A C 0.834 178.448 177.584 0.050 0.000 1.136 6 A CA 0.199 52.267 52.037 0.052 0.000 0.681 6 A CB 0.193 19.214 19.000 0.035 0.000 1.282 6 A HN 1.048 nan 8.150 nan 0.000 0.421 7 T N -1.019 113.564 114.554 0.049 0.000 2.788 7 T HA 0.012 4.363 4.350 0.001 0.000 0.268 7 T C 0.800 175.543 174.700 0.072 0.000 1.044 7 T CA 1.754 63.890 62.100 0.060 0.000 1.139 7 T CB -0.273 68.647 68.868 0.086 0.000 0.867 7 T HN 0.675 nan 8.240 nan 0.000 0.454 8 N N -1.109 117.635 118.700 0.074 0.000 3.378 8 N HA 0.209 4.949 4.740 0.001 0.000 0.294 8 N C -1.302 174.229 175.510 0.036 0.000 1.544 8 N CA -0.366 52.714 53.050 0.050 0.000 0.872 8 N CB 1.490 40.001 38.487 0.041 0.000 1.670 8 N HN 0.150 nan 8.380 nan 0.000 0.551 9 T N 0.356 114.922 114.554 0.020 0.000 2.856 9 T HA 0.093 4.444 4.350 0.001 0.000 0.306 9 T C 0.615 175.312 174.700 -0.004 0.000 1.062 9 T CA 0.900 63.004 62.100 0.006 0.000 1.083 9 T CB -0.279 68.589 68.868 -0.000 0.000 0.984 9 T HN 0.688 nan 8.240 nan 0.000 0.542 10 N N 0.894 119.585 118.700 -0.014 0.000 2.735 10 N HA -0.206 4.535 4.740 0.001 0.000 0.248 10 N C 0.461 175.963 175.510 -0.013 0.000 1.083 10 N CA 1.130 54.167 53.050 -0.023 0.000 0.703 10 N CB -1.197 37.273 38.487 -0.029 0.000 1.005 10 N HN 0.686 nan 8.380 nan 0.000 0.550 11 A N -0.931 121.889 122.820 0.000 0.000 2.140 11 A HA 0.631 4.951 4.320 0.001 0.000 0.209 11 A C 1.697 179.273 177.584 -0.015 0.000 1.181 11 A CA 1.223 53.276 52.037 0.026 0.000 0.824 11 A CB 0.199 19.232 19.000 0.055 0.000 0.879 11 A HN 1.385 nan 8.150 nan 0.000 0.480 12 G N -0.589 108.183 108.800 -0.046 0.000 2.200 12 G HA2 -0.145 3.815 3.960 0.001 0.000 0.145 12 G HA3 -0.145 3.815 3.960 0.001 0.000 0.145 12 G C 0.805 175.631 174.900 -0.123 0.000 1.021 12 G CA 0.401 45.447 45.100 -0.091 0.000 0.720 12 G HN 0.303 nan 8.290 nan 0.000 0.494 13 K N 0.117 120.469 120.400 -0.081 0.000 2.015 13 K HA -0.151 4.169 4.320 0.001 0.000 0.216 13 K C 2.561 179.138 176.600 -0.039 0.000 1.052 13 K CA 2.254 58.501 56.287 -0.068 0.000 0.937 13 K CB -0.399 32.085 32.500 -0.027 0.000 0.719 13 K HN 0.332 nan 8.250 nan 0.000 0.446 14 T N 0.552 115.096 114.554 -0.016 0.000 2.708 14 T HA -0.142 4.209 4.350 0.001 0.000 0.266 14 T C 2.035 176.780 174.700 0.076 0.000 1.037 14 T CA 1.883 64.015 62.100 0.054 0.000 1.146 14 T CB -0.482 68.345 68.868 -0.069 0.000 0.865 14 T HN 0.285 nan 8.240 nan 0.000 0.435 15 T N 1.242 115.789 114.554 -0.012 0.000 2.684 15 T HA -0.152 4.198 4.350 0.001 0.000 0.267 15 T C 2.322 176.988 174.700 -0.057 0.000 1.036 15 T CA 1.408 63.496 62.100 -0.019 0.000 1.148 15 T CB -0.701 68.139 68.868 -0.047 0.000 0.863 15 T HN 0.444 nan 8.240 nan 0.000 0.436 16 C N 1.382 120.548 119.300 -0.223 0.000 2.446 16 C HA 0.148 4.608 4.460 0.001 0.000 0.277 16 C C 3.180 178.072 174.990 -0.164 0.000 1.275 16 C CA 0.170 58.868 59.018 -0.534 0.000 1.727 16 C CB -1.447 25.583 27.740 -1.184 0.000 2.010 16 C HN 0.664 nan 8.230 nan 0.000 0.486 17 A N 0.960 123.729 122.820 -0.083 0.000 1.892 17 A HA -0.253 4.067 4.320 0.001 0.000 0.218 17 A C 2.227 179.807 177.584 -0.006 0.000 1.188 17 A CA 1.840 53.868 52.037 -0.014 0.000 0.631 17 A CB -0.583 18.433 19.000 0.027 0.000 0.822 17 A HN 0.682 nan 8.150 nan 0.000 0.447 18 R N -0.829 119.697 120.500 0.044 0.000 2.073 18 R HA -0.030 4.310 4.340 0.001 0.000 0.234 18 R C 2.170 178.521 176.300 0.085 0.000 1.134 18 R CA 1.425 57.552 56.100 0.045 0.000 0.952 18 R CB -0.574 29.788 30.300 0.104 0.000 0.850 18 R HN 0.516 nan 8.270 nan 0.000 0.433 19 L N 0.534 121.842 121.223 0.142 0.000 2.042 19 L HA -0.227 4.113 4.340 0.001 0.000 0.210 19 L C 2.422 179.428 176.870 0.227 0.000 1.076 19 L CA 0.840 55.805 54.840 0.208 0.000 0.749 19 L CB -0.391 41.868 42.059 0.332 0.000 0.893 19 L HN 0.197 nan 8.230 nan 0.000 0.432 20 L N -0.181 121.215 121.223 0.289 0.000 2.027 20 L HA -0.095 4.245 4.340 0.001 0.000 0.206 20 L C 2.624 179.587 176.870 0.155 0.000 1.074 20 L CA 2.012 56.991 54.840 0.231 0.000 0.745 20 L CB -0.809 41.422 42.059 0.287 0.000 0.898 20 L HN 0.134 nan 8.230 nan 0.000 0.433 21 A N -0.910 121.953 122.820 0.072 0.000 1.908 21 A HA -0.317 4.004 4.320 0.001 0.000 0.218 21 A C 2.317 179.924 177.584 0.038 0.000 1.181 21 A CA 1.959 54.000 52.037 0.006 0.000 0.627 21 A CB -0.821 18.118 19.000 -0.100 0.000 0.818 21 A HN 0.674 nan 8.150 nan 0.000 0.445 22 Q N -1.843 117.994 119.800 0.062 0.000 2.045 22 Q HA -0.277 4.063 4.340 0.001 0.000 0.206 22 Q C 1.994 178.045 176.000 0.085 0.000 0.991 22 Q CA 2.371 58.215 55.803 0.068 0.000 0.851 22 Q CB -0.409 28.381 28.738 0.087 0.000 0.911 22 Q HN 0.748 nan 8.270 nan 0.000 0.418 23 Y N 0.422 120.727 120.300 0.009 0.000 2.114 23 Y HA -0.292 4.259 4.550 0.001 0.000 0.284 23 Y C 2.398 178.297 175.900 -0.002 0.000 1.143 23 Y CA 1.693 59.792 58.100 -0.003 0.000 1.135 23 Y CB -0.710 37.738 38.460 -0.020 0.000 0.980 23 Y HN 0.318 nan 8.280 nan 0.000 0.499 24 C N 0.904 120.253 119.300 0.081 0.000 2.393 24 C HA -0.239 4.221 4.460 0.001 0.000 0.276 24 C C 2.592 177.546 174.990 -0.060 0.000 1.215 24 C CA 1.561 60.581 59.018 0.002 0.000 1.743 24 C CB -1.379 26.402 27.740 0.068 0.000 2.044 24 C HN 0.639 nan 8.230 nan 0.000 0.464 25 N N 1.005 119.691 118.700 -0.025 0.000 2.149 25 N HA -0.108 4.632 4.740 0.001 0.000 0.188 25 N C 1.815 177.291 175.510 -0.056 0.000 1.019 25 N CA 1.696 54.734 53.050 -0.019 0.000 0.857 25 N CB -0.487 38.002 38.487 0.003 0.000 0.997 25 N HN 0.581 nan 8.380 nan 0.000 0.426 26 A N 0.223 122.984 122.820 -0.098 0.000 1.969 26 A HA -0.100 4.221 4.320 0.001 0.000 0.218 26 A C 2.266 179.749 177.584 -0.169 0.000 1.169 26 A CA 0.902 52.864 52.037 -0.125 0.000 0.635 26 A CB -0.594 18.320 19.000 -0.143 0.000 0.810 26 A HN 0.433 nan 8.150 nan 0.000 0.445 27 C N -0.776 118.377 119.300 -0.246 0.000 2.573 27 C HA 0.434 4.895 4.460 0.001 0.000 0.273 27 C C 1.929 176.852 174.990 -0.112 0.000 1.346 27 C CA 0.172 59.056 59.018 -0.222 0.000 1.702 27 C CB -1.403 26.147 27.740 -0.317 0.000 1.751 27 C HN 1.040 nan 8.230 nan 0.000 0.583 28 G N 0.425 109.178 108.800 -0.078 0.000 2.148 28 G HA2 -0.223 3.738 3.960 0.001 0.000 0.254 28 G HA3 -0.223 3.738 3.960 0.001 0.000 0.254 28 G C 0.050 174.941 174.900 -0.015 0.000 0.981 28 G CA 0.324 45.401 45.100 -0.037 0.000 0.670 28 G HN 0.429 nan 8.290 nan 0.000 0.528 29 V N 1.765 121.669 119.914 -0.016 0.000 2.339 29 V HA 0.267 4.387 4.120 0.001 0.000 0.261 29 V C 1.042 177.165 176.094 0.049 0.000 1.058 29 V CA -0.655 61.656 62.300 0.020 0.000 0.897 29 V CB 1.389 33.225 31.823 0.022 0.000 1.052 29 V HN 0.292 nan 8.190 nan 0.000 0.480 30 K N 3.698 124.144 120.400 0.076 0.000 2.361 30 K HA 0.156 4.477 4.320 0.001 0.000 0.283 30 K C -0.174 176.564 176.600 0.229 0.000 1.078 30 K CA 0.255 56.627 56.287 0.140 0.000 1.041 30 K CB 0.151 32.715 32.500 0.108 0.000 0.932 30 K HN 0.702 nan 8.250 nan 0.000 0.462 31 T N 4.738 119.388 114.554 0.161 0.000 2.840 31 T HA 0.356 4.707 4.350 0.001 0.000 0.287 31 T C -0.171 174.441 174.700 -0.145 0.000 0.991 31 T CA -0.585 61.536 62.100 0.035 0.000 0.964 31 T CB 1.209 70.072 68.868 -0.008 0.000 0.954 31 T HN 0.495 nan 8.240 nan 0.000 0.438 32 I N 3.387 123.710 120.570 -0.412 0.000 2.498 32 I HA 0.570 4.740 4.170 0.001 0.000 0.301 32 I C -1.210 174.580 176.117 -0.545 0.000 0.984 32 I CA -1.310 59.588 61.300 -0.671 0.000 1.204 32 I CB 0.995 38.220 38.000 -1.291 0.000 1.362 32 I HN 0.528 nan 8.210 nan 0.000 0.471 33 L N 7.653 128.528 121.223 -0.581 0.000 2.305 33 L HA 0.517 4.858 4.340 0.001 0.000 0.284 33 L C -1.070 175.461 176.870 -0.565 0.000 1.013 33 L CA -0.467 53.910 54.840 -0.772 0.000 0.819 33 L CB 1.470 42.761 42.059 -1.281 0.000 1.227 33 L HN 0.458 nan 8.230 nan 0.000 0.417 34 L N 3.548 124.541 121.223 -0.383 0.000 2.365 34 L HA 0.538 4.879 4.340 0.001 0.000 0.273 34 L C -0.448 176.505 176.870 0.140 0.000 1.000 34 L CA -0.800 53.962 54.840 -0.130 0.000 0.819 34 L CB 2.186 44.113 42.059 -0.219 0.000 1.284 34 L HN 0.394 nan 8.230 nan 0.000 0.418 35 K N 4.146 124.601 120.400 0.092 0.000 2.679 35 K HA 0.335 4.655 4.320 0.001 0.000 0.188 35 K C -2.032 174.533 176.600 -0.058 0.000 1.055 35 K CA -1.812 54.480 56.287 0.007 0.000 1.006 35 K CB 0.895 33.293 32.500 -0.171 0.000 1.317 35 K HN 0.086 nan 8.250 nan 0.000 0.584 36 P HA -0.117 nan 4.420 nan 0.000 0.215 36 P C -0.154 177.290 177.300 0.240 0.000 1.153 36 P CA 1.094 64.338 63.100 0.240 0.000 0.853 36 P CB 0.335 32.354 31.700 0.532 0.000 0.788 37 I N -0.671 120.025 120.570 0.210 0.000 2.436 37 I HA 0.392 4.562 4.170 0.001 0.000 0.289 37 I C 0.001 176.185 176.117 0.111 0.000 1.010 37 I CA -0.776 60.646 61.300 0.203 0.000 1.098 37 I CB 2.437 40.557 38.000 0.199 0.000 1.266 37 I HN -0.164 nan 8.210 nan 0.000 0.434 38 E N 4.355 124.609 120.200 0.090 0.000 2.331 38 E HA 0.615 4.965 4.350 0.001 0.000 0.275 38 E C -1.195 175.469 176.600 0.106 0.000 0.895 38 E CA -0.535 55.889 56.400 0.040 0.000 0.753 38 E CB 2.151 31.817 29.700 -0.057 0.000 1.216 38 E HN 0.687 nan 8.360 nan 0.000 0.434 39 T N -0.160 114.451 114.554 0.095 0.000 2.907 39 T HA 0.661 5.012 4.350 0.001 0.000 0.290 39 T C 0.814 175.549 174.700 0.059 0.000 1.066 39 T CA -0.217 61.960 62.100 0.128 0.000 1.012 39 T CB 1.502 70.438 68.868 0.113 0.000 1.184 39 T HN 0.971 nan 8.240 nan 0.000 0.522 40 G N -0.184 108.658 108.800 0.071 0.000 2.176 40 G HA2 -0.081 3.879 3.960 0.001 0.000 0.252 40 G HA3 -0.081 3.879 3.960 0.001 0.000 0.252 40 G C 0.064 174.988 174.900 0.041 0.000 1.024 40 G CA 0.298 45.428 45.100 0.051 0.000 0.755 40 G HN 1.876 nan 8.290 nan 0.000 0.507 41 V N -3.297 116.641 119.914 0.041 0.000 2.815 41 V HA 0.909 5.029 4.120 0.001 0.000 0.314 41 V C -0.149 175.993 176.094 0.081 0.000 1.064 41 V CA -1.347 60.969 62.300 0.026 0.000 0.952 41 V CB 2.337 34.155 31.823 -0.009 0.000 1.020 41 V HN 0.299 nan 8.190 nan 0.000 0.439 42 N N 1.531 120.292 118.700 0.103 0.000 2.707 42 N HA 0.271 5.011 4.740 0.001 0.000 0.249 42 N C 0.008 175.590 175.510 0.120 0.000 1.299 42 N CA -0.234 52.934 53.050 0.196 0.000 0.769 42 N CB 1.229 39.837 38.487 0.202 0.000 1.236 42 N HN 0.782 nan 8.380 nan 0.000 0.524 43 D N 0.986 121.453 120.400 0.112 0.000 2.389 43 D HA -0.059 4.581 4.640 0.001 0.000 0.221 43 D C 1.471 177.836 176.300 0.109 0.000 0.974 43 D CA 0.595 54.676 54.000 0.135 0.000 0.923 43 D CB 0.343 41.217 40.800 0.124 0.000 0.892 43 D HN 0.610 nan 8.370 nan 0.000 0.518 44 A N 0.062 122.942 122.820 0.100 0.000 1.943 44 A HA 0.017 4.337 4.320 0.001 0.000 0.213 44 A C 1.890 179.512 177.584 0.063 0.000 1.181 44 A CA 0.445 52.527 52.037 0.076 0.000 0.653 44 A CB 0.217 19.260 19.000 0.073 0.000 0.833 44 A HN 0.108 nan 8.150 nan 0.000 0.451 45 I N -0.995 119.613 120.570 0.063 0.000 4.181 45 I HA 0.190 4.361 4.170 0.001 0.000 0.331 45 I C -0.373 175.788 176.117 0.072 0.000 1.312 45 I CA 0.493 61.826 61.300 0.055 0.000 1.146 45 I CB -0.369 37.652 38.000 0.034 0.000 1.074 45 I HN 0.149 nan 8.210 nan 0.000 0.402 46 N N 1.532 120.250 118.700 0.030 0.000 2.371 46 N HA 0.219 4.960 4.740 0.001 0.000 0.291 46 N C -0.236 175.123 175.510 -0.251 0.000 1.053 46 N CA -0.184 52.800 53.050 -0.109 0.000 0.870 46 N CB 1.398 39.801 38.487 -0.140 0.000 1.503 46 N HN 0.201 nan 8.380 nan 0.000 0.485 47 H N -0.239 118.654 119.070 -0.295 0.000 2.481 47 H HA 0.309 4.865 4.556 0.001 0.000 0.273 47 H C -0.464 174.517 175.328 -0.579 0.000 1.145 47 H CA -0.506 55.208 56.048 -0.556 0.000 0.964 47 H CB -0.263 29.341 29.762 -0.264 0.000 1.722 47 H HN 0.330 nan 8.280 nan 0.000 0.573 48 S N -0.443 114.804 115.700 -0.755 0.000 2.977 48 S HA 0.164 4.634 4.470 0.001 0.000 0.250 48 S C 0.444 174.915 174.600 -0.215 0.000 1.005 48 S CA -0.316 57.621 58.200 -0.439 0.000 1.081 48 S CB 0.168 63.077 63.200 -0.484 0.000 1.018 48 S HN 0.445 nan 8.310 nan 0.000 0.539 49 S N 0.943 116.601 115.700 -0.071 0.000 2.624 49 S HA 0.321 4.791 4.470 0.001 0.000 0.263 49 S C 0.591 175.137 174.600 -0.090 0.000 1.287 49 S CA -0.164 58.041 58.200 0.009 0.000 0.990 49 S CB 0.387 63.678 63.200 0.152 0.000 0.950 49 S HN 0.095 nan 8.310 nan 0.000 0.561 50 D N 1.384 121.649 120.400 -0.225 0.000 2.104 50 D HA -0.076 4.564 4.640 0.001 0.000 0.194 50 D C 2.252 178.161 176.300 -0.652 0.000 0.994 50 D CA 1.999 55.700 54.000 -0.498 0.000 0.830 50 D CB -1.033 39.420 40.800 -0.579 0.000 0.959 50 D HN 0.701 nan 8.370 nan 0.000 0.452 51 A N 0.417 122.979 122.820 -0.429 0.000 1.908 51 A HA -0.251 4.069 4.320 0.001 0.000 0.218 51 A C 1.932 179.382 177.584 -0.222 0.000 1.181 51 A CA 1.921 53.748 52.037 -0.349 0.000 0.627 51 A CB -1.031 17.769 19.000 -0.333 0.000 0.818 51 A HN 0.323 nan 8.150 nan 0.000 0.445 52 H N -0.260 118.721 119.070 -0.148 0.000 2.321 52 H HA -0.037 4.520 4.556 0.000 0.000 0.300 52 H C 1.972 177.284 175.328 -0.027 0.000 1.087 52 H CA 1.881 57.888 56.048 -0.068 0.000 1.319 52 H CB -0.229 29.498 29.762 -0.059 0.000 1.379 52 H HN 0.378 nan 8.280 nan 0.000 0.501 53 L N -0.677 120.588 121.223 0.071 0.000 2.046 53 L HA -0.195 4.146 4.340 0.001 0.000 0.208 53 L C 1.985 178.980 176.870 0.209 0.000 1.077 53 L CA 0.808 55.703 54.840 0.092 0.000 0.747 53 L CB -0.418 41.663 42.059 0.037 0.000 0.896 53 L HN 0.252 nan 8.230 nan 0.000 0.432 54 F N -0.055 119.867 119.950 -0.048 0.000 2.095 54 F HA -0.246 4.281 4.527 0.001 0.000 0.298 54 F C 2.379 178.130 175.800 -0.082 0.000 1.104 54 F CA 1.105 59.054 58.000 -0.085 0.000 1.232 54 F CB -1.091 37.828 39.000 -0.135 0.000 0.987 54 F HN 0.020 nan 8.300 nan 0.000 0.475 55 L N 0.254 121.550 121.223 0.122 0.000 2.012 55 L HA -0.232 4.108 4.340 0.001 0.000 0.210 55 L C 2.297 179.195 176.870 0.046 0.000 1.073 55 L CA 1.820 56.682 54.840 0.037 0.000 0.748 55 L CB -1.081 40.972 42.059 -0.011 0.000 0.891 55 L HN 0.039 nan 8.230 nan 0.000 0.431 56 Q N -0.529 119.312 119.800 0.068 0.000 2.226 56 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 56 Q C 1.859 177.889 176.000 0.050 0.000 0.975 56 Q CA 1.597 57.437 55.803 0.061 0.000 0.866 56 Q CB -0.279 28.502 28.738 0.071 0.000 0.915 56 Q HN 0.569 nan 8.270 nan 0.000 0.440 57 D N -0.802 119.629 120.400 0.052 0.000 2.137 57 D HA -0.055 4.585 4.640 0.001 0.000 0.202 57 D C 1.270 177.570 176.300 -0.000 0.000 0.970 57 D CA 0.617 54.631 54.000 0.024 0.000 0.837 57 D CB -0.170 40.635 40.800 0.009 0.000 0.981 57 D HN 0.173 nan 8.370 nan 0.000 0.475 58 N N 0.672 119.361 118.700 -0.020 0.000 2.223 58 N HA -0.094 4.647 4.740 0.001 0.000 0.185 58 N C 1.562 177.090 175.510 0.030 0.000 1.016 58 N CA 0.526 53.557 53.050 -0.032 0.000 0.863 58 N CB -0.118 38.324 38.487 -0.075 0.000 0.983 58 N HN 0.201 nan 8.380 nan 0.000 0.429 59 R N 0.413 120.935 120.500 0.035 0.000 2.237 59 R HA 0.084 4.424 4.340 0.001 0.000 0.219 59 R C 1.806 178.135 176.300 0.049 0.000 1.080 59 R CA 0.304 56.433 56.100 0.049 0.000 0.995 59 R CB -0.160 30.166 30.300 0.042 0.000 0.875 59 R HN 0.257 nan 8.270 nan 0.000 0.462 60 L N 0.120 121.369 121.223 0.043 0.000 2.275 60 L HA -0.140 4.200 4.340 0.001 0.000 0.215 60 L C 1.737 178.639 176.870 0.053 0.000 1.119 60 L CA 0.964 55.828 54.840 0.041 0.000 0.790 60 L CB -0.106 41.972 42.059 0.032 0.000 0.919 60 L HN 0.209 nan 8.230 nan 0.000 0.443 61 L N -1.571 119.699 121.223 0.078 0.000 2.286 61 L HA 0.145 4.485 4.340 0.001 0.000 0.203 61 L C 0.362 177.301 176.870 0.116 0.000 1.068 61 L CA 0.400 55.309 54.840 0.114 0.000 0.811 61 L CB 0.285 42.470 42.059 0.210 0.000 0.989 61 L HN 0.037 nan 8.230 nan 0.000 0.467 62 D N -0.857 119.621 120.400 0.131 0.000 2.336 62 D HA 0.133 4.774 4.640 0.001 0.000 0.248 62 D C 0.607 176.962 176.300 0.093 0.000 1.326 62 D CA -0.334 53.739 54.000 0.122 0.000 0.973 62 D CB 1.167 42.083 40.800 0.194 0.000 1.255 62 D HN -0.267 nan 8.370 nan 0.000 0.558 63 R N 1.664 122.203 120.500 0.066 0.000 2.193 63 R HA -0.089 4.252 4.340 0.001 0.000 0.229 63 R C 1.683 178.013 176.300 0.051 0.000 1.110 63 R CA 1.815 57.946 56.100 0.052 0.000 0.988 63 R CB -0.577 29.746 30.300 0.039 0.000 0.871 63 R HN 0.392 nan 8.270 nan 0.000 0.458 64 S N -0.712 115.023 115.700 0.057 0.000 2.515 64 S HA 0.005 4.476 4.470 0.001 0.000 0.231 64 S C 0.878 175.515 174.600 0.062 0.000 0.987 64 S CA -0.041 58.190 58.200 0.053 0.000 0.936 64 S CB -0.387 62.843 63.200 0.051 0.000 0.766 64 S HN 0.236 nan 8.310 nan 0.000 0.528 65 L N 2.539 123.808 121.223 0.077 0.000 2.461 65 L HA 0.294 4.634 4.340 0.001 0.000 0.272 65 L C 0.855 177.755 176.870 0.050 0.000 1.197 65 L CA 0.135 55.026 54.840 0.085 0.000 0.836 65 L CB 0.690 42.808 42.059 0.099 0.000 1.105 65 L HN 0.423 nan 8.230 nan 0.000 0.477 66 T N -0.618 113.961 114.554 0.042 0.000 2.901 66 T HA 0.295 4.645 4.350 0.001 0.000 0.293 66 T C 0.573 175.252 174.700 -0.036 0.000 1.084 66 T CA -0.891 61.212 62.100 0.006 0.000 1.008 66 T CB 1.447 70.322 68.868 0.011 0.000 1.170 66 T HN 0.410 nan 8.240 nan 0.000 0.509 67 L N 1.707 122.877 121.223 -0.088 0.000 2.013 67 L HA 0.030 4.370 4.340 0.001 0.000 0.212 67 L C 3.042 179.803 176.870 -0.181 0.000 1.073 67 L CA 2.991 57.723 54.840 -0.181 0.000 0.753 67 L CB -1.123 40.784 42.059 -0.254 0.000 0.890 67 L HN 0.990 nan 8.230 nan 0.000 0.432 68 K N -1.198 119.136 120.400 -0.111 0.000 2.360 68 K HA -0.169 4.152 4.320 0.001 0.000 0.201 68 K C 1.748 178.358 176.600 0.017 0.000 1.046 68 K CA 1.770 58.013 56.287 -0.073 0.000 0.945 68 K CB -1.041 31.449 32.500 -0.017 0.000 0.750 68 K HN 0.586 nan 8.250 nan 0.000 0.464 69 D N -0.076 120.353 120.400 0.048 0.000 2.234 69 D HA -0.003 4.637 4.640 0.001 0.000 0.205 69 D C 1.663 178.093 176.300 0.215 0.000 0.962 69 D CA 1.553 55.688 54.000 0.225 0.000 0.855 69 D CB 0.248 41.178 40.800 0.216 0.000 0.951 69 D HN 0.758 nan 8.370 nan 0.000 0.500 70 I N -3.517 116.940 120.570 -0.188 0.000 4.154 70 I HA 0.266 4.436 4.170 0.001 0.000 0.334 70 I C 0.135 175.798 176.117 -0.756 0.000 1.371 70 I CA -0.219 60.854 61.300 -0.379 0.000 1.110 70 I CB 0.985 38.845 38.000 -0.233 0.000 1.085 70 I HN -0.265 nan 8.210 nan 0.000 0.398 71 S N -0.222 114.881 115.700 -0.995 0.000 2.575 71 S HA 0.633 5.103 4.470 0.001 0.000 0.278 71 S C -0.500 173.566 174.600 -0.890 0.000 1.139 71 S CA -0.456 57.208 58.200 -0.894 0.000 0.954 71 S CB 1.249 64.187 63.200 -0.437 0.000 1.054 71 S HN 0.233 nan 8.310 nan 0.000 0.483 72 F N 2.171 122.076 119.950 -0.074 0.000 2.640 72 F HA 0.476 5.004 4.527 0.001 0.000 0.285 72 F C -0.236 175.292 175.800 -0.453 0.000 1.031 72 F CA -0.344 57.519 58.000 -0.229 0.000 1.240 72 F CB 0.142 39.032 39.000 -0.184 0.000 1.011 72 F HN 0.469 nan 8.300 nan 0.000 0.656 73 Y N 1.547 121.866 120.300 0.031 0.000 2.328 73 Y HA 0.638 5.188 4.550 0.001 0.000 0.333 73 Y C -0.190 175.496 175.900 -0.357 0.000 0.958 73 Y CA -1.135 56.867 58.100 -0.163 0.000 1.167 73 Y CB 1.163 39.642 38.460 0.031 0.000 1.151 73 Y HN -0.278 nan 8.280 nan 0.000 0.470 74 R N 3.567 123.731 120.500 -0.560 0.000 2.532 74 R HA 0.568 4.909 4.340 0.001 0.000 0.297 74 R C -1.854 174.018 176.300 -0.713 0.000 0.984 74 R CA -1.013 54.803 56.100 -0.474 0.000 0.884 74 R CB 1.917 32.037 30.300 -0.299 0.000 1.182 74 R HN 0.585 nan 8.270 nan 0.000 0.442 75 Y N 0.292 120.531 120.300 -0.102 0.000 2.545 75 Y HA 0.302 4.853 4.550 0.001 0.000 0.348 75 Y C 1.259 177.066 175.900 -0.155 0.000 1.002 75 Y CA -1.056 56.959 58.100 -0.141 0.000 1.039 75 Y CB 1.382 39.821 38.460 -0.035 0.000 1.271 75 Y HN 0.515 nan 8.280 nan 0.000 0.467 76 H N 0.133 119.306 119.070 0.172 0.000 2.395 76 H HA -0.024 4.532 4.556 0.001 0.000 0.299 76 H C 0.478 175.852 175.328 0.076 0.000 1.070 76 H CA 0.776 56.878 56.048 0.091 0.000 1.356 76 H CB 0.351 30.152 29.762 0.065 0.000 1.401 76 H HN 0.448 nan 8.280 nan 0.000 0.524 77 K N 1.821 122.341 120.400 0.200 0.000 2.451 77 K HA 0.075 4.396 4.320 0.001 0.000 0.280 77 K C -0.354 176.287 176.600 0.068 0.000 1.020 77 K CA -0.100 56.250 56.287 0.104 0.000 1.008 77 K CB 0.656 33.189 32.500 0.056 0.000 0.917 77 K HN -0.151 nan 8.250 nan 0.000 0.478 78 V N 5.170 125.110 119.914 0.043 0.000 2.223 78 V HA 0.078 4.199 4.120 0.001 0.000 0.249 78 V C -0.011 176.088 176.094 0.007 0.000 1.233 78 V CA 0.042 62.356 62.300 0.024 0.000 1.131 78 V CB -0.701 31.132 31.823 0.016 0.000 1.298 78 V HN 0.860 nan 8.190 nan 0.000 0.498 79 S N 2.820 118.521 115.700 0.001 0.000 2.672 79 S HA 0.826 5.296 4.470 0.001 0.000 0.271 79 S C -0.286 174.298 174.600 -0.027 0.000 1.171 79 S CA -0.293 57.896 58.200 -0.018 0.000 0.817 79 S CB 1.591 64.770 63.200 -0.034 0.000 1.150 79 S HN 1.080 nan 8.310 nan 0.000 0.478 80 A N 1.378 124.176 122.820 -0.036 0.000 2.531 80 A HA 0.517 4.837 4.320 0.001 0.000 0.236 80 A C -1.583 175.945 177.584 -0.093 0.000 1.062 80 A CA -0.840 51.171 52.037 -0.043 0.000 0.760 80 A CB -0.857 18.118 19.000 -0.041 0.000 0.995 80 A HN 0.678 nan 8.150 nan 0.000 0.501 81 P HA -0.173 nan 4.420 nan 0.000 0.215 81 P C 1.652 178.774 177.300 -0.296 0.000 1.153 81 P CA 0.888 63.877 63.100 -0.184 0.000 0.853 81 P CB 0.017 31.676 31.700 -0.068 0.000 0.788 82 L N -0.854 120.257 121.223 -0.185 0.000 2.043 82 L HA -0.182 4.159 4.340 0.001 0.000 0.212 82 L C 2.032 178.791 176.870 -0.184 0.000 1.075 82 L CA 2.060 56.796 54.840 -0.173 0.000 0.752 82 L CB -1.230 40.764 42.059 -0.109 0.000 0.891 82 L HN -0.137 nan 8.230 nan 0.000 0.432 83 I N -0.031 120.445 120.570 -0.158 0.000 2.202 83 I HA -0.202 3.969 4.170 0.001 0.000 0.242 83 I C 2.715 178.727 176.117 -0.175 0.000 1.091 83 I CA 1.392 62.614 61.300 -0.130 0.000 1.368 83 I CB -2.058 35.890 38.000 -0.087 0.000 1.058 83 I HN 0.365 nan 8.210 nan 0.000 0.410 84 A N 0.483 123.143 122.820 -0.266 0.000 1.865 84 A HA -0.273 4.048 4.320 0.001 0.000 0.217 84 A C 2.335 179.612 177.584 -0.512 0.000 1.191 84 A CA 1.970 53.786 52.037 -0.369 0.000 0.623 84 A CB -0.844 17.853 19.000 -0.505 0.000 0.826 84 A HN 0.501 nan 8.150 nan 0.000 0.444 85 Q N -0.188 119.146 119.800 -0.776 0.000 2.014 85 Q HA -0.298 4.043 4.340 0.001 0.000 0.207 85 Q C 2.186 178.105 176.000 -0.134 0.000 0.993 85 Q CA 2.534 58.065 55.803 -0.454 0.000 0.850 85 Q CB -0.515 28.036 28.738 -0.311 0.000 0.916 85 Q HN 0.792 nan 8.270 nan 0.000 0.417 86 Q N -0.029 119.693 119.800 -0.130 0.000 2.112 86 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 86 Q C 2.061 178.043 176.000 -0.029 0.000 0.987 86 Q CA 1.891 57.658 55.803 -0.059 0.000 0.858 86 Q CB -0.120 28.581 28.738 -0.061 0.000 0.905 86 Q HN 0.521 nan 8.270 nan 0.000 0.420 87 E N 0.326 120.502 120.200 -0.039 0.000 2.076 87 E HA -0.155 4.195 4.350 0.001 0.000 0.190 87 E C 1.351 177.974 176.600 0.037 0.000 0.979 87 E CA 0.812 57.209 56.400 -0.004 0.000 0.807 87 E CB 0.270 29.964 29.700 -0.010 0.000 0.761 87 E HN 0.343 nan 8.360 nan 0.000 0.454 88 E N -0.675 119.564 120.200 0.064 0.000 2.340 88 E HA -0.007 4.344 4.350 0.001 0.000 0.198 88 E C -0.082 176.611 176.600 0.156 0.000 0.961 88 E CA 0.217 56.702 56.400 0.141 0.000 0.905 88 E CB 0.663 30.509 29.700 0.243 0.000 0.884 88 E HN -0.026 nan 8.360 nan 0.000 0.491 89 D N -0.431 120.063 120.400 0.155 0.000 2.735 89 D HA 0.125 4.766 4.640 0.001 0.000 0.291 89 D C -2.204 174.159 176.300 0.104 0.000 1.205 89 D CA -1.864 52.230 54.000 0.156 0.000 0.777 89 D CB 0.864 41.816 40.800 0.254 0.000 1.234 89 D HN -0.166 nan 8.370 nan 0.000 0.520 90 P HA -0.065 nan 4.420 nan 0.000 0.216 90 P C 0.878 178.202 177.300 0.040 0.000 1.150 90 P CA 0.820 63.942 63.100 0.037 0.000 0.837 90 P CB 0.362 32.079 31.700 0.028 0.000 0.786 91 N N -0.769 117.961 118.700 0.050 0.000 2.449 91 N HA 0.128 4.869 4.740 0.001 0.000 0.191 91 N C 0.252 175.797 175.510 0.058 0.000 1.161 91 N CA 0.332 53.409 53.050 0.046 0.000 0.863 91 N CB -0.044 38.468 38.487 0.042 0.000 0.980 91 N HN 0.060 nan 8.380 nan 0.000 0.458 92 A N 0.991 123.859 122.820 0.080 0.000 3.082 92 A HA 0.434 4.755 4.320 0.001 0.000 0.328 92 A C -2.579 175.072 177.584 0.112 0.000 1.089 92 A CA -1.149 50.955 52.037 0.113 0.000 0.802 92 A CB 0.677 19.771 19.000 0.156 0.000 1.138 92 A HN -0.116 nan 8.150 nan 0.000 0.474 93 P HA 0.151 nan 4.420 nan 0.000 0.268 93 P C 0.004 177.266 177.300 -0.063 0.000 1.208 93 P CA 0.105 63.197 63.100 -0.013 0.000 0.777 93 P CB 0.506 32.192 31.700 -0.025 0.000 0.875 94 I N 1.898 122.331 120.570 -0.229 0.000 2.618 94 I HA -0.002 4.169 4.170 0.001 0.000 0.284 94 I C 0.855 176.783 176.117 -0.315 0.000 1.146 94 I CA 0.492 61.442 61.300 -0.582 0.000 1.425 94 I CB 0.087 37.659 38.000 -0.713 0.000 1.383 94 I HN 0.237 nan 8.210 nan 0.000 0.562 95 D N 5.423 125.714 120.400 -0.182 0.000 2.443 95 D HA 0.094 4.735 4.640 0.001 0.000 0.221 95 D C 1.191 177.467 176.300 -0.039 0.000 1.097 95 D CA -0.338 53.647 54.000 -0.025 0.000 0.865 95 D CB 1.206 42.061 40.800 0.092 0.000 1.034 95 D HN 0.655 nan 8.370 nan 0.000 0.511 96 T N 0.559 115.055 114.554 -0.096 0.000 2.904 96 T HA -0.131 4.220 4.350 0.001 0.000 0.267 96 T C 1.222 175.967 174.700 0.076 0.000 1.059 96 T CA 0.663 62.708 62.100 -0.093 0.000 1.137 96 T CB 0.147 68.951 68.868 -0.107 0.000 0.879 96 T HN 0.139 nan 8.240 nan 0.000 0.467 97 D N 1.716 122.154 120.400 0.063 0.000 2.084 97 D HA -0.091 4.549 4.640 0.001 0.000 0.194 97 D C 2.123 178.474 176.300 0.085 0.000 0.990 97 D CA 1.258 55.307 54.000 0.082 0.000 0.826 97 D CB -0.703 40.129 40.800 0.052 0.000 0.971 97 D HN 0.446 nan 8.370 nan 0.000 0.453 98 N N 0.420 119.159 118.700 0.065 0.000 2.018 98 N HA -0.150 4.590 4.740 0.001 0.000 0.196 98 N C 1.918 177.455 175.510 0.045 0.000 1.043 98 N CA 1.181 54.258 53.050 0.044 0.000 0.856 98 N CB -0.502 38.017 38.487 0.053 0.000 1.042 98 N HN 0.113 nan 8.380 nan 0.000 0.423 99 L N -0.357 120.926 121.223 0.100 0.000 2.043 99 L HA -0.229 4.112 4.340 0.001 0.000 0.212 99 L C 2.201 179.226 176.870 0.258 0.000 1.075 99 L CA 1.700 56.637 54.840 0.162 0.000 0.752 99 L CB -0.903 41.291 42.059 0.226 0.000 0.891 99 L HN 0.359 nan 8.230 nan 0.000 0.432 100 T N -1.102 113.632 114.554 0.299 0.000 2.746 100 T HA -0.262 4.088 4.350 0.001 0.000 0.267 100 T C 2.256 177.107 174.700 0.252 0.000 1.039 100 T CA 1.758 64.049 62.100 0.318 0.000 1.142 100 T CB -0.416 68.631 68.868 0.298 0.000 0.866 100 T HN 0.562 nan 8.240 nan 0.000 0.444 101 Q N 1.956 121.849 119.800 0.155 0.000 2.030 101 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 101 Q C 2.307 178.365 176.000 0.096 0.000 0.986 101 Q CA 1.718 57.585 55.803 0.107 0.000 0.843 101 Q CB -0.820 27.942 28.738 0.041 0.000 0.904 101 Q HN 0.556 nan 8.270 nan 0.000 0.420 102 R N -0.104 120.416 120.500 0.033 0.000 2.081 102 R HA 0.015 4.355 4.340 0.001 0.000 0.235 102 R C 2.537 178.962 176.300 0.209 0.000 1.131 102 R CA 1.463 57.562 56.100 -0.002 0.000 0.960 102 R CB -0.507 29.631 30.300 -0.269 0.000 0.856 102 R HN 0.529 nan 8.270 nan 0.000 0.436 103 L N -0.392 120.976 121.223 0.241 0.000 2.027 103 L HA -0.162 4.179 4.340 0.001 0.000 0.206 103 L C 2.585 179.572 176.870 0.196 0.000 1.074 103 L CA 1.225 56.229 54.840 0.274 0.000 0.745 103 L CB -0.733 41.419 42.059 0.155 0.000 0.898 103 L HN 0.277 nan 8.230 nan 0.000 0.433 104 H N 0.093 119.265 119.070 0.171 0.000 2.387 104 H HA -0.121 4.435 4.556 0.001 0.000 0.299 104 H C 2.109 177.503 175.328 0.111 0.000 1.090 104 H CA 1.163 57.284 56.048 0.122 0.000 1.332 104 H CB -0.093 29.714 29.762 0.075 0.000 1.386 104 H HN 0.324 nan 8.280 nan 0.000 0.516 105 N N 0.653 119.462 118.700 0.181 0.000 2.091 105 N HA -0.170 4.571 4.740 0.001 0.000 0.193 105 N C 1.722 177.250 175.510 0.030 0.000 1.021 105 N CA 1.010 54.084 53.050 0.040 0.000 0.862 105 N CB -0.693 37.739 38.487 -0.092 0.000 1.018 105 N HN 0.223 nan 8.380 nan 0.000 0.429 106 F N 0.683 120.709 119.950 0.126 0.000 2.293 106 F HA -0.105 4.423 4.527 0.001 0.000 0.300 106 F C 2.509 178.433 175.800 0.207 0.000 1.086 106 F CA 1.344 59.456 58.000 0.187 0.000 1.375 106 F CB -0.823 38.252 39.000 0.127 0.000 1.045 106 F HN 0.142 nan 8.300 nan 0.000 0.516 107 T N -2.414 112.316 114.554 0.293 0.000 2.962 107 T HA -0.158 4.192 4.350 0.001 0.000 0.270 107 T C 1.834 176.620 174.700 0.142 0.000 1.088 107 T CA 0.975 63.196 62.100 0.201 0.000 1.127 107 T CB -0.354 68.610 68.868 0.160 0.000 0.883 107 T HN 0.239 nan 8.240 nan 0.000 0.493 108 K N 1.092 121.563 120.400 0.119 0.000 2.097 108 K HA -0.053 4.267 4.320 0.001 0.000 0.206 108 K C 2.298 178.912 176.600 0.024 0.000 1.049 108 K CA 1.816 58.133 56.287 0.051 0.000 0.933 108 K CB -0.151 32.361 32.500 0.020 0.000 0.717 108 K HN 0.681 nan 8.250 nan 0.000 0.442 109 T N -3.207 111.374 114.554 0.044 0.000 3.003 109 T HA 0.147 4.498 4.350 0.001 0.000 0.261 109 T C -0.021 174.511 174.700 -0.281 0.000 1.003 109 T CA -0.411 61.625 62.100 -0.106 0.000 0.917 109 T CB 0.052 68.823 68.868 -0.162 0.000 1.084 109 T HN -0.093 nan 8.240 nan 0.000 0.522 110 Y N 1.364 121.719 120.300 0.092 0.000 2.429 110 Y HA 0.468 5.018 4.550 0.000 0.000 0.342 110 Y C 0.721 176.657 175.900 0.059 0.000 1.004 110 Y CA -1.387 56.760 58.100 0.077 0.000 1.075 110 Y CB 1.610 40.125 38.460 0.092 0.000 1.214 110 Y HN -0.146 nan 8.280 nan 0.000 0.455 111 D N 1.191 121.704 120.400 0.189 0.000 2.149 111 D HA -0.105 4.536 4.640 0.001 0.000 0.198 111 D C -0.211 176.193 176.300 0.172 0.000 0.990 111 D CA 1.701 55.789 54.000 0.147 0.000 0.839 111 D CB 0.314 41.183 40.800 0.115 0.000 0.948 111 D HN 0.226 nan 8.370 nan 0.000 0.460 112 L N 0.076 121.401 121.223 0.169 0.000 2.464 112 L HA 0.324 4.665 4.340 0.001 0.000 0.266 112 L C -1.453 175.444 176.870 0.045 0.000 0.965 112 L CA -0.718 54.192 54.840 0.116 0.000 0.833 112 L CB 2.460 44.569 42.059 0.082 0.000 1.296 112 L HN -0.345 nan 8.230 nan 0.000 0.405 113 V N 6.540 126.461 119.914 0.012 0.000 2.313 113 V HA 0.458 4.578 4.120 0.001 0.000 0.278 113 V C 0.198 176.218 176.094 -0.122 0.000 1.017 113 V CA -0.387 61.857 62.300 -0.094 0.000 0.823 113 V CB 1.177 32.968 31.823 -0.052 0.000 1.010 113 V HN 0.589 nan 8.190 nan 0.000 0.443 114 I N 5.214 125.666 120.570 -0.196 0.000 2.342 114 I HA 0.365 4.536 4.170 0.001 0.000 0.291 114 I C -0.406 175.560 176.117 -0.252 0.000 1.010 114 I CA -0.467 60.715 61.300 -0.197 0.000 1.308 114 I CB 1.692 39.555 38.000 -0.228 0.000 1.400 114 I HN 0.273 nan 8.210 nan 0.000 0.488 115 V N 6.270 126.037 119.914 -0.244 0.000 2.350 115 V HA 0.215 4.335 4.120 0.001 0.000 0.285 115 V C 0.138 175.944 176.094 -0.480 0.000 1.014 115 V CA -0.720 61.391 62.300 -0.316 0.000 0.831 115 V CB 1.377 32.998 31.823 -0.336 0.000 1.000 115 V HN 0.711 nan 8.190 nan 0.000 0.433 116 E N 3.476 123.546 120.200 -0.218 0.000 2.259 116 E HA 0.476 4.827 4.350 0.001 0.000 0.281 116 E C 0.756 177.184 176.600 -0.287 0.000 1.037 116 E CA -0.098 56.190 56.400 -0.186 0.000 0.854 116 E CB 1.236 30.994 29.700 0.096 0.000 1.051 116 E HN 0.818 nan 8.360 nan 0.000 0.409 117 G N 2.741 111.312 108.800 -0.381 0.000 2.525 117 G HA2 0.450 4.411 3.960 0.001 0.000 0.276 117 G HA3 0.450 4.411 3.960 0.001 0.000 0.276 117 G C -0.828 174.116 174.900 0.074 0.000 1.388 117 G CA 0.028 45.128 45.100 0.001 0.000 1.050 117 G HN 0.639 nan 8.290 nan 0.000 0.520 118 A N -1.773 121.133 122.820 0.144 0.000 2.356 118 A HA 0.786 5.106 4.320 0.001 0.000 0.310 118 A C 0.771 178.407 177.584 0.086 0.000 1.075 118 A CA 0.683 52.771 52.037 0.085 0.000 0.746 118 A CB 0.822 19.872 19.000 0.083 0.000 1.221 118 A HN 2.560 nan 8.150 nan 0.000 0.443 119 G N 1.577 110.409 108.800 0.052 0.000 2.596 119 G HA2 0.167 4.128 3.960 0.001 0.000 0.295 119 G HA3 0.167 4.128 3.960 0.001 0.000 0.295 119 G C 0.814 175.754 174.900 0.066 0.000 1.240 119 G CA 0.440 45.568 45.100 0.045 0.000 0.985 119 G HN 2.050 nan 8.290 nan 0.000 0.555 120 G N -1.918 106.917 108.800 0.059 0.000 2.583 120 G HA2 0.584 4.544 3.960 0.001 0.000 0.280 120 G HA3 0.584 4.544 3.960 0.001 0.000 0.280 120 G C 1.321 176.263 174.900 0.070 0.000 1.376 120 G CA 0.019 45.157 45.100 0.063 0.000 1.043 120 G HN 0.869 nan 8.290 nan 0.000 0.538 121 L N -0.938 120.308 121.223 0.039 0.000 2.109 121 L HA -0.039 4.301 4.340 0.001 0.000 0.207 121 L C 2.261 179.125 176.870 -0.011 0.000 1.086 121 L CA 0.802 55.642 54.840 0.001 0.000 0.760 121 L CB -0.145 41.886 42.059 -0.047 0.000 0.910 121 L HN 0.401 nan 8.230 nan 0.000 0.437 122 C N -0.718 118.581 119.300 -0.001 0.000 2.673 122 C HA 0.187 4.647 4.460 0.001 0.000 0.274 122 C C 1.128 176.123 174.990 0.007 0.000 1.276 122 C CA -0.997 58.020 59.018 -0.002 0.000 1.701 122 C CB -0.782 26.960 27.740 0.003 0.000 1.836 122 C HN 0.041 nan 8.230 nan 0.000 0.596 123 V N 4.970 124.896 119.914 0.021 0.000 2.493 123 V HA 0.118 4.238 4.120 0.001 0.000 0.292 123 V C -1.729 174.374 176.094 0.013 0.000 1.016 123 V CA -0.339 61.974 62.300 0.021 0.000 1.097 123 V CB 0.223 32.070 31.823 0.040 0.000 0.947 123 V HN 0.310 nan 8.190 nan 0.000 0.479 124 P HA 0.343 nan 4.420 nan 0.000 0.285 124 P C 0.437 177.712 177.300 -0.042 0.000 1.259 124 P CA -0.142 62.944 63.100 -0.023 0.000 0.794 124 P CB 1.688 33.369 31.700 -0.031 0.000 0.940 125 I N 1.115 121.651 120.570 -0.056 0.000 2.947 125 I HA 0.056 4.226 4.170 0.001 0.000 0.263 125 I C 1.326 177.364 176.117 -0.130 0.000 1.130 125 I CA 0.949 62.188 61.300 -0.102 0.000 1.448 125 I CB 0.053 37.972 38.000 -0.136 0.000 1.222 125 I HN 0.416 nan 8.210 nan 0.000 0.453 126 T N -2.537 111.954 114.554 -0.105 0.000 2.888 126 T HA 0.435 4.785 4.350 0.001 0.000 0.288 126 T C 0.854 175.517 174.700 -0.062 0.000 1.063 126 T CA -0.681 61.362 62.100 -0.094 0.000 1.010 126 T CB 1.634 70.445 68.868 -0.096 0.000 1.214 126 T HN -0.010 nan 8.240 nan 0.000 0.533 127 L N 0.137 121.329 121.223 -0.052 0.000 2.089 127 L HA -0.116 4.224 4.340 0.001 0.000 0.213 127 L C 2.455 179.310 176.870 -0.025 0.000 1.079 127 L CA 1.537 56.356 54.840 -0.035 0.000 0.758 127 L CB -0.387 41.655 42.059 -0.028 0.000 0.891 127 L HN 0.689 nan 8.230 nan 0.000 0.433 128 E N -0.723 119.462 120.200 -0.025 0.000 2.431 128 E HA 0.161 4.511 4.350 0.001 0.000 0.200 128 E C 0.037 176.631 176.600 -0.010 0.000 0.995 128 E CA 0.298 56.690 56.400 -0.013 0.000 0.915 128 E CB 0.605 30.299 29.700 -0.009 0.000 0.930 128 E HN 0.522 nan 8.360 nan 0.000 0.496 129 E N 1.147 121.335 120.200 -0.021 0.000 2.293 129 E HA 0.261 4.611 4.350 0.001 0.000 0.270 129 E C -0.620 175.970 176.600 -0.017 0.000 0.879 129 E CA -0.746 55.646 56.400 -0.014 0.000 0.756 129 E CB 1.564 31.253 29.700 -0.019 0.000 1.208 129 E HN -0.010 nan 8.360 nan 0.000 0.428 130 N N 1.304 120.003 118.700 -0.001 0.000 2.815 130 N HA 0.268 5.009 4.740 0.001 0.000 0.315 130 N C 0.574 176.111 175.510 0.045 0.000 1.320 130 N CA -0.700 52.354 53.050 0.008 0.000 0.846 130 N CB 0.434 38.919 38.487 -0.004 0.000 1.344 130 N HN 0.315 nan 8.380 nan 0.000 0.593 131 M N -0.437 119.203 119.600 0.067 0.000 2.149 131 M HA -0.070 4.411 4.480 0.001 0.000 0.261 131 M C 1.612 177.866 176.300 -0.076 0.000 1.064 131 M CA 1.175 56.554 55.300 0.132 0.000 1.102 131 M CB -1.092 31.619 32.600 0.185 0.000 1.369 131 M HN 0.656 nan 8.290 nan 0.000 0.408 132 L N 1.065 122.211 121.223 -0.129 0.000 2.017 132 L HA -0.192 4.148 4.340 0.001 0.000 0.208 132 L C 1.872 178.615 176.870 -0.212 0.000 1.073 132 L CA 2.012 56.703 54.840 -0.250 0.000 0.745 132 L CB -0.957 40.944 42.059 -0.264 0.000 0.894 132 L HN 0.225 nan 8.230 nan 0.000 0.432 133 D N -0.772 119.570 120.400 -0.097 0.000 2.116 133 D HA -0.265 4.376 4.640 0.001 0.000 0.193 133 D C 2.055 178.381 176.300 0.044 0.000 0.998 133 D CA 1.639 55.626 54.000 -0.022 0.000 0.836 133 D CB -0.368 40.442 40.800 0.018 0.000 0.951 133 D HN 0.383 nan 8.370 nan 0.000 0.449 134 F N 1.995 121.879 119.950 -0.110 0.000 2.069 134 F HA -0.155 4.372 4.527 0.001 0.000 0.298 134 F C 2.278 178.001 175.800 -0.129 0.000 1.113 134 F CA 1.335 59.297 58.000 -0.062 0.000 1.214 134 F CB -0.832 38.176 39.000 0.013 0.000 0.978 134 F HN -0.068 nan 8.300 nan 0.000 0.474 135 A N 0.629 123.124 122.820 -0.542 0.000 1.940 135 A HA -0.169 4.152 4.320 0.001 0.000 0.219 135 A C 2.428 179.834 177.584 -0.295 0.000 1.176 135 A CA 1.921 53.506 52.037 -0.752 0.000 0.631 135 A CB -1.219 17.099 19.000 -1.137 0.000 0.814 135 A HN 0.506 nan 8.150 nan 0.000 0.446 136 L N -0.828 120.284 121.223 -0.185 0.000 2.056 136 L HA -0.177 4.164 4.340 0.001 0.000 0.207 136 L C 2.628 179.498 176.870 0.000 0.000 1.078 136 L CA 1.874 56.676 54.840 -0.063 0.000 0.749 136 L CB -0.415 41.625 42.059 -0.033 0.000 0.901 136 L HN 0.466 nan 8.230 nan 0.000 0.433 137 K N 0.791 121.210 120.400 0.032 0.000 2.103 137 K HA -0.175 4.145 4.320 0.001 0.000 0.207 137 K C 2.017 178.686 176.600 0.113 0.000 1.048 137 K CA 1.305 57.649 56.287 0.094 0.000 0.930 137 K CB -0.096 32.506 32.500 0.171 0.000 0.716 137 K HN 0.256 nan 8.250 nan 0.000 0.444 138 L N 0.610 121.874 121.223 0.068 0.000 2.549 138 L HA -0.043 4.298 4.340 0.001 0.000 0.229 138 L C 0.548 177.541 176.870 0.205 0.000 1.158 138 L CA 0.479 55.393 54.840 0.123 0.000 0.842 138 L CB -0.183 41.829 42.059 -0.078 0.000 0.952 138 L HN 0.195 nan 8.230 nan 0.000 0.452 139 K N -0.380 120.083 120.400 0.105 0.000 3.016 139 K HA -0.210 4.110 4.320 0.001 0.000 0.262 139 K C 0.192 176.848 176.600 0.093 0.000 1.043 139 K CA 0.590 56.933 56.287 0.093 0.000 0.761 139 K CB -1.264 31.298 32.500 0.103 0.000 1.230 139 K HN 0.441 nan 8.250 nan 0.000 0.485 140 A N 0.460 123.313 122.820 0.054 0.000 2.271 140 A HA 0.483 4.803 4.320 0.001 0.000 0.288 140 A C 0.117 177.738 177.584 0.062 0.000 1.094 140 A CA -0.373 51.700 52.037 0.059 0.000 0.828 140 A CB 0.545 19.586 19.000 0.068 0.000 1.091 140 A HN 0.219 nan 8.150 nan 0.000 0.493 141 K N -0.383 120.057 120.400 0.066 0.000 2.154 141 K HA 0.411 4.731 4.320 0.001 0.000 0.264 141 K C -0.694 176.037 176.600 0.218 0.000 1.008 141 K CA -0.274 56.061 56.287 0.081 0.000 0.937 141 K CB 1.109 33.534 32.500 -0.124 0.000 1.002 141 K HN 0.632 nan 8.250 nan 0.000 0.469 142 M N 3.515 123.316 119.600 0.335 0.000 2.227 142 M HA 0.293 4.773 4.480 0.001 0.000 0.335 142 M C -1.819 174.728 176.300 0.411 0.000 1.053 142 M CA -0.911 54.594 55.300 0.343 0.000 0.973 142 M CB 1.032 33.781 32.600 0.247 0.000 1.623 142 M HN 0.425 nan 8.290 nan 0.000 0.434 143 L N 6.626 128.046 121.223 0.328 0.000 2.316 143 L HA 0.621 4.961 4.340 0.001 0.000 0.280 143 L C -2.059 174.919 176.870 0.180 0.000 1.006 143 L CA -0.432 54.550 54.840 0.236 0.000 0.836 143 L CB 1.304 43.497 42.059 0.224 0.000 1.221 143 L HN 0.870 nan 8.230 nan 0.000 0.418 144 L N 6.014 127.325 121.223 0.147 0.000 2.262 144 L HA 0.535 4.875 4.340 0.001 0.000 0.288 144 L C -0.673 176.230 176.870 0.055 0.000 1.035 144 L CA -0.290 54.611 54.840 0.101 0.000 0.820 144 L CB 0.703 42.813 42.059 0.086 0.000 1.204 144 L HN 0.480 nan 8.230 nan 0.000 0.424 145 I N 3.540 124.123 120.570 0.021 0.000 2.428 145 I HA 0.266 4.436 4.170 0.001 0.000 0.289 145 I C 0.438 176.541 176.117 -0.024 0.000 1.019 145 I CA 0.133 61.414 61.300 -0.031 0.000 1.351 145 I CB 1.385 39.326 38.000 -0.099 0.000 1.412 145 I HN 0.556 nan 8.210 nan 0.000 0.513 146 S N 5.109 120.781 115.700 -0.047 0.000 2.532 146 S HA 0.494 4.964 4.470 0.001 0.000 0.301 146 S C -0.279 174.268 174.600 -0.088 0.000 1.083 146 S CA -0.598 57.548 58.200 -0.090 0.000 1.025 146 S CB 0.755 63.866 63.200 -0.148 0.000 1.056 146 S HN 0.714 nan 8.310 nan 0.000 0.494 147 H N 1.346 120.407 119.070 -0.016 0.000 2.660 147 H HA 0.391 4.947 4.556 0.001 0.000 0.374 147 H C 0.263 175.590 175.328 -0.003 0.000 1.291 147 H CA 0.092 56.128 56.048 -0.020 0.000 1.437 147 H CB 0.272 30.028 29.762 -0.010 0.000 1.509 147 H HN 0.565 nan 8.280 nan 0.000 0.614 148 D N -0.331 120.147 120.400 0.130 0.000 2.501 148 D HA 0.069 4.709 4.640 0.001 0.000 0.226 148 D C -0.619 175.831 176.300 0.249 0.000 1.198 148 D CA -0.530 53.516 54.000 0.076 0.000 0.830 148 D CB -0.557 40.180 40.800 -0.106 0.000 1.014 148 D HN 0.404 nan 8.370 nan 0.000 0.496 149 N N 0.540 119.492 118.700 0.420 0.000 2.485 149 N HA 0.233 4.973 4.740 0.001 0.000 0.280 149 N C -0.122 175.545 175.510 0.262 0.000 1.205 149 N CA -0.813 52.413 53.050 0.294 0.000 0.959 149 N CB 1.237 39.826 38.487 0.170 0.000 1.206 149 N HN 0.045 nan 8.380 nan 0.000 0.545 150 L N 0.861 122.172 121.223 0.146 0.000 2.640 150 L HA 0.119 4.460 4.340 0.001 0.000 0.280 150 L C 1.278 178.226 176.870 0.131 0.000 1.229 150 L CA 1.490 56.387 54.840 0.095 0.000 0.919 150 L CB -0.864 41.220 42.059 0.041 0.000 1.168 150 L HN 0.907 nan 8.230 nan 0.000 0.496 151 G N 3.006 111.872 108.800 0.110 0.000 2.201 151 G HA2 -0.275 3.685 3.960 0.001 0.000 0.212 151 G HA3 -0.275 3.685 3.960 0.001 0.000 0.212 151 G C 0.530 175.514 174.900 0.141 0.000 0.994 151 G CA 0.333 45.505 45.100 0.121 0.000 0.644 151 G HN 1.067 nan 8.290 nan 0.000 0.508 152 L N -0.126 121.159 121.223 0.103 0.000 2.141 152 L HA 0.341 4.681 4.340 0.001 0.000 0.209 152 L C 2.538 179.350 176.870 -0.096 0.000 1.094 152 L CA 1.902 56.641 54.840 -0.168 0.000 0.763 152 L CB -0.771 41.142 42.059 -0.243 0.000 0.908 152 L HN 0.334 nan 8.230 nan 0.000 0.437 153 I N 0.677 121.218 120.570 -0.048 0.000 2.127 153 I HA -0.297 3.873 4.170 0.001 0.000 0.241 153 I C 2.511 178.578 176.117 -0.084 0.000 1.075 153 I CA 1.928 63.188 61.300 -0.068 0.000 1.334 153 I CB -0.672 37.257 38.000 -0.118 0.000 1.040 153 I HN 0.440 nan 8.210 nan 0.000 0.405 154 N N 1.086 119.745 118.700 -0.069 0.000 2.069 154 N HA -0.224 4.516 4.740 0.001 0.000 0.191 154 N C 1.485 176.978 175.510 -0.028 0.000 1.031 154 N CA 1.864 54.883 53.050 -0.052 0.000 0.852 154 N CB -0.128 38.339 38.487 -0.035 0.000 1.018 154 N HN 0.228 nan 8.380 nan 0.000 0.423 155 D N -0.526 119.868 120.400 -0.010 0.000 2.097 155 D HA -0.095 4.546 4.640 0.001 0.000 0.197 155 D C 2.090 178.374 176.300 -0.025 0.000 0.984 155 D CA 0.801 54.805 54.000 0.006 0.000 0.826 155 D CB -0.757 40.073 40.800 0.050 0.000 0.973 155 D HN 0.326 nan 8.370 nan 0.000 0.460 156 C N 0.614 119.874 119.300 -0.068 0.000 2.413 156 C HA -0.093 4.368 4.460 0.001 0.000 0.276 156 C C 2.924 177.880 174.990 -0.057 0.000 1.236 156 C CA 0.348 59.320 59.018 -0.076 0.000 1.735 156 C CB -1.046 26.619 27.740 -0.125 0.000 2.031 156 C HN 0.366 nan 8.230 nan 0.000 0.474 157 L N -0.074 121.107 121.223 -0.070 0.000 2.093 157 L HA -0.131 4.210 4.340 0.001 0.000 0.208 157 L C 2.520 179.434 176.870 0.075 0.000 1.085 157 L CA 1.207 56.040 54.840 -0.012 0.000 0.755 157 L CB -0.672 41.383 42.059 -0.008 0.000 0.904 157 L HN 0.410 nan 8.230 nan 0.000 0.435 158 L N -0.185 121.062 121.223 0.039 0.000 2.012 158 L HA -0.257 4.083 4.340 0.001 0.000 0.210 158 L C 2.447 179.384 176.870 0.111 0.000 1.073 158 L CA 1.418 56.297 54.840 0.065 0.000 0.748 158 L CB -0.553 41.522 42.059 0.025 0.000 0.891 158 L HN 0.397 nan 8.230 nan 0.000 0.431 159 N N -0.370 118.363 118.700 0.056 0.000 2.188 159 N HA -0.206 4.534 4.740 0.001 0.000 0.184 159 N C 1.440 176.949 175.510 -0.002 0.000 1.018 159 N CA 1.584 54.645 53.050 0.019 0.000 0.858 159 N CB -0.151 38.332 38.487 -0.006 0.000 0.989 159 N HN 0.346 nan 8.380 nan 0.000 0.426 160 D N 0.507 120.943 120.400 0.061 0.000 2.123 160 D HA -0.166 4.474 4.640 0.001 0.000 0.196 160 D C 1.790 178.169 176.300 0.131 0.000 0.992 160 D CA 0.840 54.912 54.000 0.120 0.000 0.833 160 D CB -0.162 40.783 40.800 0.242 0.000 0.954 160 D HN 0.119 nan 8.370 nan 0.000 0.455 161 F N 0.202 120.183 119.950 0.052 0.000 2.134 161 F HA -0.108 4.420 4.527 0.001 0.000 0.299 161 F C 1.936 177.761 175.800 0.041 0.000 1.097 161 F CA 0.990 59.027 58.000 0.062 0.000 1.264 161 F CB -0.397 38.636 39.000 0.054 0.000 1.001 161 F HN 0.087 nan 8.300 nan 0.000 0.479 162 L N 0.091 121.378 121.223 0.106 0.000 2.027 162 L HA -0.124 4.216 4.340 0.001 0.000 0.206 162 L C 2.101 178.951 176.870 -0.034 0.000 1.074 162 L CA 1.744 56.609 54.840 0.041 0.000 0.745 162 L CB -0.941 41.150 42.059 0.053 0.000 0.898 162 L HN 0.205 nan 8.230 nan 0.000 0.433 163 L N 0.006 121.106 121.223 -0.206 0.000 2.017 163 L HA -0.238 4.103 4.340 0.001 0.000 0.208 163 L C 2.644 179.379 176.870 -0.224 0.000 1.073 163 L CA 2.002 56.585 54.840 -0.428 0.000 0.745 163 L CB -0.795 40.557 42.059 -1.179 0.000 0.894 163 L HN 0.383 nan 8.230 nan 0.000 0.432 164 K N -0.566 119.762 120.400 -0.121 0.000 2.280 164 K HA -0.103 4.217 4.320 0.001 0.000 0.202 164 K C 1.660 178.246 176.600 -0.023 0.000 1.047 164 K CA 1.594 57.947 56.287 0.110 0.000 0.942 164 K CB -0.231 32.361 32.500 0.153 0.000 0.739 164 K HN 0.081 nan 8.250 nan 0.000 0.457 165 S N 0.023 115.647 115.700 -0.126 0.000 2.607 165 S HA 0.040 4.510 4.470 0.001 0.000 0.224 165 S C -0.546 173.895 174.600 -0.265 0.000 0.969 165 S CA 0.020 58.091 58.200 -0.216 0.000 0.927 165 S CB -0.196 62.816 63.200 -0.313 0.000 0.772 165 S HN 0.435 nan 8.310 nan 0.000 0.533 166 H N 0.083 119.110 119.070 -0.072 0.000 2.731 166 H HA 0.387 4.943 4.556 0.001 0.000 0.368 166 H C -0.306 175.026 175.328 0.008 0.000 1.168 166 H CA -0.641 55.384 56.048 -0.038 0.000 1.181 166 H CB 0.783 30.512 29.762 -0.055 0.000 1.743 166 H HN -0.041 nan 8.280 nan 0.000 0.547 167 Q N 2.191 122.062 119.800 0.118 0.000 2.844 167 Q HA 0.274 4.614 4.340 0.001 0.000 0.235 167 Q C -1.153 174.913 176.000 0.110 0.000 1.336 167 Q CA -0.234 55.624 55.803 0.093 0.000 1.026 167 Q CB -0.008 28.762 28.738 0.053 0.000 1.513 167 Q HN 0.348 nan 8.270 nan 0.000 0.577 168 L N -0.331 120.980 121.223 0.147 0.000 2.424 168 L HA 0.634 4.974 4.340 0.001 0.000 0.258 168 L C -1.710 175.306 176.870 0.244 0.000 0.995 168 L CA -0.902 54.029 54.840 0.150 0.000 0.821 168 L CB 2.335 44.456 42.059 0.103 0.000 1.383 168 L HN 0.047 nan 8.230 nan 0.000 0.410 169 D N 1.974 122.512 120.400 0.230 0.000 2.256 169 D HA 0.487 5.128 4.640 0.001 0.000 0.240 169 D C -1.548 175.021 176.300 0.448 0.000 1.062 169 D CA 0.310 54.470 54.000 0.267 0.000 0.832 169 D CB 1.196 42.078 40.800 0.137 0.000 1.135 169 D HN 0.492 nan 8.370 nan 0.000 0.484 170 Y N 0.390 120.879 120.300 0.315 0.000 2.597 170 Y HA 0.639 5.189 4.550 0.001 0.000 0.340 170 Y C -1.344 174.580 175.900 0.040 0.000 1.097 170 Y CA -1.068 57.197 58.100 0.276 0.000 1.037 170 Y CB 1.397 39.941 38.460 0.139 0.000 1.305 170 Y HN -0.058 nan 8.280 nan 0.000 0.463 171 K N 2.695 123.067 120.400 -0.048 0.000 2.464 171 K HA 0.540 4.860 4.320 0.001 0.000 0.253 171 K C -1.624 175.000 176.600 0.039 0.000 0.933 171 K CA -0.679 55.451 56.287 -0.262 0.000 0.801 171 K CB 2.774 34.834 32.500 -0.733 0.000 1.271 171 K HN 0.850 nan 8.250 nan 0.000 0.430 172 I N 2.055 122.669 120.570 0.074 0.000 2.336 172 I HA 0.363 4.534 4.170 0.001 0.000 0.292 172 I C -0.102 176.041 176.117 0.044 0.000 0.991 172 I CA -0.634 60.722 61.300 0.094 0.000 1.227 172 I CB 1.736 39.808 38.000 0.120 0.000 1.366 172 I HN 0.502 nan 8.210 nan 0.000 0.466 173 A N 7.460 130.312 122.820 0.055 0.000 2.343 173 A HA 0.752 5.072 4.320 0.001 0.000 0.316 173 A C -0.604 177.008 177.584 0.047 0.000 1.104 173 A CA -0.549 51.536 52.037 0.081 0.000 0.768 173 A CB 0.834 19.956 19.000 0.203 0.000 1.213 173 A HN 0.666 nan 8.150 nan 0.000 0.456 174 I N 2.140 122.729 120.570 0.033 0.000 2.416 174 I HA 0.083 4.253 4.170 0.001 0.000 0.288 174 I C 0.430 176.530 176.117 -0.029 0.000 1.051 174 I CA -0.286 60.995 61.300 -0.032 0.000 1.375 174 I CB 0.949 38.907 38.000 -0.070 0.000 1.407 174 I HN 0.690 nan 8.210 nan 0.000 0.516 175 N N 7.351 126.006 118.700 -0.076 0.000 2.508 175 N HA 0.112 4.852 4.740 0.001 0.000 0.253 175 N C -1.078 174.367 175.510 -0.109 0.000 1.145 175 N CA -0.405 52.593 53.050 -0.087 0.000 0.973 175 N CB 0.299 38.707 38.487 -0.131 0.000 1.305 175 N HN 0.369 nan 8.380 nan 0.000 0.506 176 L N 3.715 124.859 121.223 -0.131 0.000 2.260 176 L HA 0.374 4.714 4.340 0.001 0.000 0.289 176 L C -0.043 176.760 176.870 -0.112 0.000 1.057 176 L CA -0.285 54.416 54.840 -0.232 0.000 0.811 176 L CB 0.271 42.118 42.059 -0.352 0.000 1.184 176 L HN 0.319 nan 8.230 nan 0.000 0.429 177 K N 3.756 124.106 120.400 -0.083 0.000 2.326 177 K HA 0.216 4.536 4.320 0.001 0.000 0.275 177 K C 1.047 177.637 176.600 -0.017 0.000 1.018 177 K CA 0.373 56.641 56.287 -0.031 0.000 0.962 177 K CB 0.897 33.391 32.500 -0.011 0.000 0.953 177 K HN 0.867 nan 8.250 nan 0.000 0.475 178 G N 2.360 111.160 108.800 -0.000 0.000 2.408 178 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 178 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 178 G C 1.039 175.953 174.900 0.024 0.000 1.150 178 G CA 0.450 45.556 45.100 0.010 0.000 0.776 178 G HN 0.510 nan 8.290 nan 0.000 0.542 179 N N 0.672 119.387 118.700 0.025 0.000 2.461 179 N HA -0.021 4.719 4.740 0.001 0.000 0.188 179 N C 0.499 176.040 175.510 0.052 0.000 1.134 179 N CA -0.005 53.066 53.050 0.036 0.000 0.878 179 N CB -0.089 38.414 38.487 0.027 0.000 0.972 179 N HN 0.200 nan 8.380 nan 0.000 0.456 180 N N 0.850 119.583 118.700 0.055 0.000 2.508 180 N HA 0.004 4.744 4.740 0.001 0.000 0.253 180 N C 0.846 176.445 175.510 0.149 0.000 1.145 180 N CA 0.241 53.343 53.050 0.086 0.000 0.973 180 N CB 0.501 39.032 38.487 0.073 0.000 1.305 180 N HN -0.106 nan 8.380 nan 0.000 0.506 181 T N 1.701 116.343 114.554 0.145 0.000 2.904 181 T HA 0.029 4.379 4.350 0.001 0.000 0.267 181 T C 1.570 176.378 174.700 0.180 0.000 1.059 181 T CA 1.420 63.647 62.100 0.210 0.000 1.137 181 T CB 0.006 68.964 68.868 0.149 0.000 0.879 181 T HN 0.546 nan 8.240 nan 0.000 0.467 182 A N 0.698 123.557 122.820 0.064 0.000 1.930 182 A HA 0.046 4.367 4.320 0.001 0.000 0.217 182 A C 1.967 179.501 177.584 -0.084 0.000 1.175 182 A CA 1.567 53.566 52.037 -0.063 0.000 0.627 182 A CB -1.160 17.837 19.000 -0.005 0.000 0.815 182 A HN 0.650 nan 8.150 nan 0.000 0.443 183 F N 2.056 121.979 119.950 -0.046 0.000 2.082 183 F HA -0.391 4.137 4.527 0.001 0.000 0.298 183 F C 2.533 178.331 175.800 -0.004 0.000 1.091 183 F CA 2.639 60.637 58.000 -0.004 0.000 1.230 183 F CB -0.550 38.480 39.000 0.050 0.000 0.983 183 F HN 0.662 nan 8.300 nan 0.000 0.485 184 H N -0.946 118.139 119.070 0.026 0.000 2.421 184 H HA -0.086 4.471 4.556 0.001 0.000 0.298 184 H C 2.003 177.236 175.328 -0.158 0.000 1.087 184 H CA 1.598 57.596 56.048 -0.084 0.000 1.330 184 H CB -0.930 28.891 29.762 0.098 0.000 1.388 184 H HN 0.443 nan 8.280 nan 0.000 0.526 185 S N 0.017 115.422 115.700 -0.490 0.000 2.492 185 S HA 0.164 4.635 4.470 0.001 0.000 0.218 185 S C 2.073 176.546 174.600 -0.212 0.000 1.016 185 S CA -0.063 57.965 58.200 -0.287 0.000 0.916 185 S CB -0.087 62.915 63.200 -0.330 0.000 0.791 185 S HN 0.360 nan 8.310 nan 0.000 0.513 186 I N 0.985 121.410 120.570 -0.242 0.000 2.628 186 I HA 0.066 4.236 4.170 0.001 0.000 0.255 186 I C 2.006 178.024 176.117 -0.165 0.000 1.119 186 I CA 0.828 62.032 61.300 -0.160 0.000 1.448 186 I CB 0.151 38.087 38.000 -0.108 0.000 1.133 186 I HN 0.302 nan 8.210 nan 0.000 0.438 187 S N 0.038 115.560 115.700 -0.297 0.000 2.731 187 S HA 0.074 4.544 4.470 0.001 0.000 0.244 187 S C 1.575 175.960 174.600 -0.360 0.000 1.084 187 S CA -0.197 57.837 58.200 -0.276 0.000 0.877 187 S CB -0.055 63.019 63.200 -0.210 0.000 0.798 187 S HN 0.176 nan 8.310 nan 0.000 0.496 188 L N 3.676 124.445 121.223 -0.756 0.000 2.051 188 L HA -0.036 4.304 4.340 0.001 0.000 0.214 188 L C -1.402 175.370 176.870 -0.162 0.000 1.076 188 L CA 2.117 56.643 54.840 -0.523 0.000 0.758 188 L CB -1.402 40.333 42.059 -0.540 0.000 0.890 188 L HN 0.118 nan 8.230 nan 0.000 0.433 189 P HA -0.253 nan 4.420 nan 0.000 0.214 189 P C 1.393 178.704 177.300 0.018 0.000 1.163 189 P CA 1.710 64.794 63.100 -0.027 0.000 0.889 189 P CB -0.315 31.378 31.700 -0.011 0.000 0.790 190 Y N 0.125 120.398 120.300 -0.046 0.000 2.181 190 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 190 Y C 2.100 178.034 175.900 0.056 0.000 1.146 190 Y CA 1.293 59.395 58.100 0.004 0.000 1.164 190 Y CB -0.823 37.629 38.460 -0.013 0.000 0.982 190 Y HN -0.196 nan 8.280 nan 0.000 0.515 191 I N 0.571 121.157 120.570 0.027 0.000 2.163 191 I HA -0.308 3.862 4.170 0.001 0.000 0.243 191 I C 2.215 178.344 176.117 0.020 0.000 1.085 191 I CA 1.711 63.028 61.300 0.028 0.000 1.347 191 I CB -1.394 36.656 38.000 0.082 0.000 1.044 191 I HN 0.371 nan 8.210 nan 0.000 0.408 192 E N 0.738 120.933 120.200 -0.009 0.000 2.058 192 E HA -0.253 4.097 4.350 0.001 0.000 0.194 192 E C 2.346 178.912 176.600 -0.056 0.000 0.997 192 E CA 1.190 57.583 56.400 -0.012 0.000 0.801 192 E CB -0.248 29.445 29.700 -0.012 0.000 0.746 192 E HN 0.394 nan 8.360 nan 0.000 0.450 193 L N 0.316 121.468 121.223 -0.118 0.000 1.989 193 L HA -0.201 4.140 4.340 0.001 0.000 0.211 193 L C 2.373 179.113 176.870 -0.218 0.000 1.071 193 L CA 1.301 56.039 54.840 -0.170 0.000 0.749 193 L CB -0.265 41.669 42.059 -0.208 0.000 0.890 193 L HN 0.125 nan 8.230 nan 0.000 0.431 194 F N 1.081 120.721 119.950 -0.517 0.000 2.087 194 F HA -0.337 4.191 4.527 0.000 0.000 0.299 194 F C 2.224 177.921 175.800 -0.172 0.000 1.100 194 F CA 2.193 59.961 58.000 -0.388 0.000 1.226 194 F CB -0.408 38.360 39.000 -0.387 0.000 0.983 194 F HN 0.230 nan 8.300 nan 0.000 0.479 195 N N -0.091 118.581 118.700 -0.047 0.000 2.244 195 N HA -0.152 4.589 4.740 0.001 0.000 0.183 195 N C 2.034 177.453 175.510 -0.152 0.000 1.016 195 N CA 1.908 54.909 53.050 -0.081 0.000 0.866 195 N CB -1.013 37.492 38.487 0.030 0.000 0.980 195 N HN 0.562 nan 8.380 nan 0.000 0.430 196 T N -0.468 114.005 114.554 -0.135 0.000 2.881 196 T HA -0.128 4.222 4.350 0.001 0.000 0.270 196 T C 1.517 176.128 174.700 -0.148 0.000 1.068 196 T CA 0.895 62.925 62.100 -0.116 0.000 1.131 196 T CB -0.084 68.732 68.868 -0.087 0.000 0.871 196 T HN 0.454 nan 8.240 nan 0.000 0.479 197 R N 0.198 120.562 120.500 -0.227 0.000 2.437 197 R HA 0.483 4.823 4.340 0.001 0.000 0.257 197 R C 0.684 176.804 176.300 -0.300 0.000 0.927 197 R CA -0.291 55.674 56.100 -0.225 0.000 1.078 197 R CB 0.317 30.500 30.300 -0.195 0.000 1.161 197 R HN 0.233 nan 8.270 nan 0.000 0.529 198 S N 1.406 116.865 115.700 -0.401 0.000 2.472 198 S HA 0.175 4.645 4.470 0.001 0.000 0.303 198 S C 0.128 174.603 174.600 -0.209 0.000 1.099 198 S CA -0.935 57.021 58.200 -0.406 0.000 1.077 198 S CB 1.099 63.815 63.200 -0.807 0.000 1.031 198 S HN 0.446 nan 8.310 nan 0.000 0.487 199 N N 3.404 122.022 118.700 -0.136 0.000 2.461 199 N HA 0.046 4.787 4.740 0.001 0.000 0.188 199 N C -0.123 175.336 175.510 -0.086 0.000 1.134 199 N CA 0.239 53.235 53.050 -0.090 0.000 0.878 199 N CB -0.187 38.263 38.487 -0.062 0.000 0.972 199 N HN 0.357 nan 8.380 nan 0.000 0.456 200 N N 1.163 119.813 118.700 -0.084 0.000 2.918 200 N HA 0.288 5.029 4.740 0.001 0.000 0.270 200 N C -2.819 172.697 175.510 0.009 0.000 1.536 200 N CA -1.849 51.148 53.050 -0.089 0.000 0.877 200 N CB 0.813 39.201 38.487 -0.165 0.000 1.190 200 N HN 0.087 nan 8.380 nan 0.000 0.492 201 P HA 0.108 nan 4.420 nan 0.000 0.269 201 P C 0.154 177.517 177.300 0.104 0.000 1.209 201 P CA 0.080 63.224 63.100 0.074 0.000 0.776 201 P CB 1.256 32.962 31.700 0.011 0.000 0.876 202 I N 2.396 123.080 120.570 0.190 0.000 2.416 202 I HA 0.116 4.286 4.170 0.001 0.000 0.288 202 I C 1.007 177.169 176.117 0.075 0.000 1.051 202 I CA -0.552 60.816 61.300 0.114 0.000 1.375 202 I CB 0.890 38.946 38.000 0.092 0.000 1.407 202 I HN 0.154 nan 8.210 nan 0.000 0.516 203 V N 5.402 125.337 119.914 0.035 0.000 3.093 203 V HA 0.555 4.675 4.120 0.001 0.000 0.320 203 V C -0.080 176.037 176.094 0.038 0.000 1.093 203 V CA -0.874 61.438 62.300 0.020 0.000 1.016 203 V CB 2.015 33.818 31.823 -0.033 0.000 1.096 203 V HN 0.462 nan 8.190 nan 0.000 0.452 204 I N 2.223 122.807 120.570 0.024 0.000 2.304 204 I HA 0.232 4.402 4.170 0.001 0.000 0.291 204 I C 0.892 177.014 176.117 0.008 0.000 1.018 204 I CA -0.218 61.090 61.300 0.013 0.000 1.260 204 I CB 1.209 39.205 38.000 -0.007 0.000 1.390 204 I HN 0.868 nan 8.210 nan 0.000 0.475 205 F N 5.736 125.634 119.950 -0.087 0.000 2.063 205 F HA -0.335 4.193 4.527 0.001 0.000 0.298 205 F C 2.227 177.972 175.800 -0.092 0.000 1.109 205 F CA 2.072 60.022 58.000 -0.084 0.000 1.212 205 F CB 0.080 39.036 39.000 -0.072 0.000 0.973 205 F HN 0.479 nan 8.300 nan 0.000 0.480 206 Q N -0.089 119.726 119.800 0.025 0.000 2.368 206 Q HA -0.189 4.151 4.340 0.001 0.000 0.210 206 Q C 1.781 177.665 176.000 -0.194 0.000 0.982 206 Q CA 1.611 57.367 55.803 -0.078 0.000 0.884 206 Q CB -0.304 28.454 28.738 0.033 0.000 0.933 206 Q HN 0.619 nan 8.270 nan 0.000 0.460 207 Q N -1.573 118.121 119.800 -0.177 0.000 2.282 207 Q HA 0.209 4.550 4.340 0.001 0.000 0.206 207 Q C 0.205 176.079 176.000 -0.210 0.000 0.878 207 Q CA 0.108 55.818 55.803 -0.155 0.000 0.944 207 Q CB 0.909 29.598 28.738 -0.082 0.000 1.100 207 Q HN 0.085 nan 8.270 nan 0.000 0.509 208 S N -0.323 115.183 115.700 -0.324 0.000 2.855 208 S HA 0.213 4.684 4.470 0.001 0.000 0.249 208 S C 1.129 175.469 174.600 -0.433 0.000 1.033 208 S CA -0.243 57.770 58.200 -0.311 0.000 1.038 208 S CB 0.427 63.485 63.200 -0.236 0.000 0.960 208 S HN 0.238 nan 8.310 nan 0.000 0.548 209 L N 1.493 122.359 121.223 -0.595 0.000 2.012 209 L HA -0.125 4.215 4.340 0.001 0.000 0.210 209 L C 2.575 179.073 176.870 -0.620 0.000 1.073 209 L CA 1.491 55.871 54.840 -0.766 0.000 0.748 209 L CB -0.377 41.019 42.059 -1.105 0.000 0.891 209 L HN 0.292 nan 8.230 nan 0.000 0.431 210 K N 0.066 120.161 120.400 -0.508 0.000 2.026 210 K HA -0.159 4.161 4.320 0.001 0.000 0.208 210 K C 2.024 178.589 176.600 -0.058 0.000 1.048 210 K CA 1.486 57.693 56.287 -0.133 0.000 0.929 210 K CB -0.035 32.448 32.500 -0.028 0.000 0.713 210 K HN 0.047 nan 8.250 nan 0.000 0.439 211 V N 1.695 121.547 119.914 -0.102 0.000 2.332 211 V HA -0.265 3.855 4.120 0.001 0.000 0.248 211 V C 2.279 178.367 176.094 -0.010 0.000 1.055 211 V CA 1.678 63.946 62.300 -0.053 0.000 1.038 211 V CB -0.356 31.416 31.823 -0.085 0.000 0.651 211 V HN 0.341 nan 8.190 nan 0.000 0.450 212 L N -1.309 119.879 121.223 -0.058 0.000 2.179 212 L HA -0.128 4.213 4.340 0.001 0.000 0.208 212 L C 2.427 179.376 176.870 0.131 0.000 1.096 212 L CA 1.379 56.238 54.840 0.032 0.000 0.779 212 L CB -0.371 41.658 42.059 -0.050 0.000 0.922 212 L HN 0.359 nan 8.230 nan 0.000 0.443 213 M N -0.704 118.942 119.600 0.076 0.000 2.086 213 M HA -0.224 4.256 4.480 0.001 0.000 0.261 213 M C 2.457 178.811 176.300 0.089 0.000 1.067 213 M CA 1.717 57.088 55.300 0.119 0.000 1.116 213 M CB 0.056 32.774 32.600 0.197 0.000 1.348 213 M HN 0.125 nan 8.290 nan 0.000 0.407 214 S N 0.404 116.154 115.700 0.084 0.000 2.353 214 S HA -0.200 4.271 4.470 0.001 0.000 0.222 214 S C 1.514 176.147 174.600 0.055 0.000 1.035 214 S CA 1.798 60.030 58.200 0.053 0.000 1.025 214 S CB -0.655 62.578 63.200 0.055 0.000 0.902 214 S HN 0.629 nan 8.310 nan 0.000 0.440 215 F N 2.523 122.450 119.950 -0.040 0.000 2.091 215 F HA -0.223 4.304 4.527 0.000 0.000 0.299 215 F C 2.288 178.058 175.800 -0.049 0.000 1.103 215 F CA 1.384 59.361 58.000 -0.038 0.000 1.228 215 F CB -0.878 38.111 39.000 -0.020 0.000 0.984 215 F HN 0.181 nan 8.300 nan 0.000 0.477 216 A N 0.413 123.226 122.820 -0.012 0.000 1.940 216 A HA -0.134 4.186 4.320 0.001 0.000 0.219 216 A C 2.258 179.671 177.584 -0.284 0.000 1.176 216 A CA 1.962 53.919 52.037 -0.134 0.000 0.631 216 A CB -1.083 17.950 19.000 0.056 0.000 0.814 216 A HN 0.532 nan 8.150 nan 0.000 0.446 217 L N -1.089 119.966 121.223 -0.280 0.000 2.477 217 L HA 0.089 4.429 4.340 0.001 0.000 0.220 217 L C 1.712 178.195 176.870 -0.644 0.000 1.106 217 L CA 0.293 54.822 54.840 -0.518 0.000 0.851 217 L CB -0.697 41.232 42.059 -0.218 0.000 0.994 217 L HN 0.406 nan 8.230 nan 0.000 0.462 218 K N 1.350 121.530 120.400 -0.365 0.000 2.494 218 K HA 0.441 4.762 4.320 0.001 0.000 0.273 218 K C 0.407 176.864 176.600 -0.238 0.000 0.970 218 K CA 0.714 56.858 56.287 -0.237 0.000 0.963 218 K CB -0.200 32.213 32.500 -0.146 0.000 0.913 218 K HN 0.332 nan 8.250 nan 0.000 0.502 219 G N 0.000 108.751 108.800 -0.082 0.000 5.446 219 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 219 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 219 G CA 0.000 45.117 45.100 0.028 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925