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 2ztu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRX XXXXXXXXXX DATA SEQUENCE XXXXXXXXET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 0.597 121.805 121.223 -0.025 0.000 3.289 2 L HA 0.309 4.606 4.340 -0.071 0.000 0.291 2 L C 0.098 176.942 176.870 -0.043 0.000 1.279 2 L CA -0.323 54.495 54.840 -0.038 0.000 1.025 2 L CB 0.295 42.344 42.059 -0.017 0.000 1.413 2 L HN 0.574 nan 8.230 nan 0.000 0.593 3 K N 0.918 121.294 120.400 -0.040 0.000 2.484 3 K HA 0.264 4.542 4.320 -0.071 0.000 0.280 3 K C 1.255 177.824 176.600 -0.051 0.000 1.013 3 K CA 0.844 57.110 56.287 -0.035 0.000 1.029 3 K CB 0.459 32.943 32.500 -0.027 0.000 0.902 3 K HN 0.330 nan 8.250 nan 0.000 0.481 4 G N 2.107 110.883 108.800 -0.040 0.000 2.176 4 G HA2 -0.285 3.632 3.960 -0.071 0.000 0.253 4 G HA3 -0.285 3.632 3.960 -0.071 0.000 0.253 4 G C -0.154 174.714 174.900 -0.054 0.000 0.979 4 G CA 0.042 45.114 45.100 -0.048 0.000 0.641 4 G HN 0.528 nan 8.290 nan 0.000 0.530 5 K N -0.199 120.171 120.400 -0.050 0.000 2.118 5 K HA 0.692 4.969 4.320 -0.071 0.000 0.254 5 K C -0.398 176.199 176.600 -0.005 0.000 0.961 5 K CA -0.785 55.482 56.287 -0.033 0.000 0.876 5 K CB 2.667 35.145 32.500 -0.037 0.000 1.077 5 K HN 0.027 nan 8.250 nan 0.000 0.440 6 V N 1.530 121.452 119.914 0.013 0.000 2.448 6 V HA 0.527 4.605 4.120 -0.071 0.000 0.295 6 V C -0.716 175.390 176.094 0.021 0.000 1.025 6 V CA -0.842 61.464 62.300 0.009 0.000 0.859 6 V CB 1.425 33.245 31.823 -0.005 0.000 0.988 6 V HN 0.891 nan 8.190 nan 0.000 0.431 7 A N 4.651 127.479 122.820 0.013 0.000 2.330 7 A HA 0.845 5.122 4.320 -0.071 0.000 0.313 7 A C -0.868 176.719 177.584 0.004 0.000 1.124 7 A CA -0.541 51.504 52.037 0.014 0.000 0.774 7 A CB 1.594 20.603 19.000 0.014 0.000 1.198 7 A HN 0.635 nan 8.150 nan 0.000 0.465 8 V N 3.130 123.044 119.914 0.000 0.000 2.370 8 V HA 0.434 4.511 4.120 -0.071 0.000 0.283 8 V C -0.409 175.681 176.094 -0.006 0.000 1.023 8 V CA -0.375 61.921 62.300 -0.007 0.000 0.857 8 V CB 1.425 33.237 31.823 -0.017 0.000 0.985 8 V HN 0.619 nan 8.190 nan 0.000 0.443 9 V N 4.433 124.345 119.914 -0.003 0.000 2.376 9 V HA 0.356 4.433 4.120 -0.071 0.000 0.287 9 V C 0.486 176.572 176.094 -0.012 0.000 1.015 9 V CA -0.591 61.706 62.300 -0.005 0.000 0.834 9 V CB 1.928 33.752 31.823 0.002 0.000 1.001 9 V HN 1.008 nan 8.190 nan 0.000 0.428 10 T N 1.096 115.634 114.554 -0.026 0.000 2.918 10 T HA 0.468 4.775 4.350 -0.071 0.000 0.302 10 T C 1.082 175.753 174.700 -0.049 0.000 1.045 10 T CA 0.461 62.533 62.100 -0.046 0.000 1.114 10 T CB 1.210 70.044 68.868 -0.057 0.000 0.965 10 T HN 1.976 nan 8.240 nan 0.000 0.540 11 G N 1.881 110.634 108.800 -0.078 0.000 2.366 11 G HA2 -0.229 3.689 3.960 -0.071 0.000 0.299 11 G HA3 -0.229 3.689 3.960 -0.071 0.000 0.299 11 G C 0.439 175.320 174.900 -0.032 0.000 1.020 11 G CA 0.282 45.334 45.100 -0.079 0.000 1.026 11 G HN 1.701 nan 8.290 nan 0.000 0.512 12 S N -1.607 114.089 115.700 -0.008 0.000 2.602 12 S HA 0.252 4.679 4.470 -0.071 0.000 0.240 12 S C 1.723 176.332 174.600 0.014 0.000 0.992 12 S CA 0.830 59.035 58.200 0.009 0.000 0.971 12 S CB 0.444 63.655 63.200 0.018 0.000 0.855 12 S HN 1.070 nan 8.310 nan 0.000 0.481 13 T N -0.378 114.181 114.554 0.008 0.000 3.113 13 T HA 0.279 4.587 4.350 -0.071 0.000 0.256 13 T C 0.771 175.463 174.700 -0.012 0.000 1.131 13 T CA 0.505 62.596 62.100 -0.014 0.000 1.074 13 T CB -0.442 68.410 68.868 -0.026 0.000 0.944 13 T HN 0.698 nan 8.240 nan 0.000 0.516 14 S N -1.655 114.045 115.700 0.000 0.000 2.655 14 S HA 0.623 5.051 4.470 -0.071 0.000 0.266 14 S C 0.528 175.135 174.600 0.012 0.000 1.149 14 S CA -0.344 57.859 58.200 0.006 0.000 0.818 14 S CB 0.980 64.186 63.200 0.010 0.000 1.130 14 S HN 1.285 nan 8.310 nan 0.000 0.476 15 G N 1.255 110.064 108.800 0.015 0.000 2.614 15 G HA2 -0.290 3.627 3.960 -0.071 0.000 0.303 15 G HA3 -0.290 3.627 3.960 -0.071 0.000 0.303 15 G C 0.765 175.679 174.900 0.023 0.000 1.270 15 G CA 0.539 45.651 45.100 0.021 0.000 0.988 15 G HN 1.340 nan 8.290 nan 0.000 0.551 16 I N 1.625 122.212 120.570 0.028 0.000 2.226 16 I HA -0.091 4.036 4.170 -0.071 0.000 0.245 16 I C 3.128 179.257 176.117 0.019 0.000 1.100 16 I CA 1.937 63.254 61.300 0.028 0.000 1.374 16 I CB -0.793 37.226 38.000 0.032 0.000 1.057 16 I HN 0.643 nan 8.210 nan 0.000 0.413 17 G N 0.970 109.777 108.800 0.013 0.000 2.440 17 G HA2 -0.271 3.647 3.960 -0.071 0.000 0.218 17 G HA3 -0.271 3.647 3.960 -0.071 0.000 0.218 17 G C 1.640 176.545 174.900 0.010 0.000 1.154 17 G CA 0.640 45.744 45.100 0.007 0.000 0.767 17 G HN 0.263 nan 8.290 nan 0.000 0.552 18 L N 1.569 122.799 121.223 0.012 0.000 2.093 18 L HA 0.203 4.501 4.340 -0.071 0.000 0.208 18 L C 2.746 179.626 176.870 0.016 0.000 1.085 18 L CA 2.090 56.939 54.840 0.014 0.000 0.755 18 L CB -0.913 41.154 42.059 0.013 0.000 0.904 18 L HN 0.155 nan 8.230 nan 0.000 0.435 19 G N -0.276 108.535 108.800 0.018 0.000 2.418 19 G HA2 -0.225 3.693 3.960 -0.071 0.000 0.217 19 G HA3 -0.225 3.693 3.960 -0.071 0.000 0.217 19 G C 1.623 176.531 174.900 0.013 0.000 1.158 19 G CA 1.128 46.240 45.100 0.020 0.000 0.771 19 G HN 0.462 nan 8.290 nan 0.000 0.545 20 I N 1.225 121.802 120.570 0.012 0.000 2.202 20 I HA -0.112 4.015 4.170 -0.071 0.000 0.242 20 I C 3.299 179.414 176.117 -0.004 0.000 1.091 20 I CA 0.867 62.172 61.300 0.007 0.000 1.368 20 I CB -0.246 37.759 38.000 0.009 0.000 1.058 20 I HN 0.236 nan 8.210 nan 0.000 0.410 21 A N 0.552 123.371 122.820 -0.002 0.000 1.908 21 A HA -0.218 4.059 4.320 -0.071 0.000 0.218 21 A C 2.381 179.946 177.584 -0.030 0.000 1.181 21 A CA 2.550 54.583 52.037 -0.007 0.000 0.627 21 A CB -1.123 17.882 19.000 0.009 0.000 0.818 21 A HN 0.391 nan 8.150 nan 0.000 0.445 22 T N 0.250 114.790 114.554 -0.023 0.000 2.708 22 T HA -0.015 4.292 4.350 -0.071 0.000 0.266 22 T C 2.232 176.847 174.700 -0.141 0.000 1.037 22 T CA 1.622 63.690 62.100 -0.052 0.000 1.146 22 T CB -0.470 68.409 68.868 0.019 0.000 0.865 22 T HN 0.609 nan 8.240 nan 0.000 0.435 23 A N 1.122 123.898 122.820 -0.073 0.000 1.933 23 A HA 0.028 4.306 4.320 -0.071 0.000 0.218 23 A C 2.304 179.831 177.584 -0.096 0.000 1.175 23 A CA 1.150 53.144 52.037 -0.072 0.000 0.628 23 A CB -0.803 18.187 19.000 -0.017 0.000 0.814 23 A HN 0.473 nan 8.150 nan 0.000 0.444 24 L N -0.923 120.255 121.223 -0.076 0.000 2.056 24 L HA -0.160 4.138 4.340 -0.071 0.000 0.207 24 L C 3.093 179.898 176.870 -0.108 0.000 1.078 24 L CA 0.972 55.775 54.840 -0.063 0.000 0.749 24 L CB -0.562 41.479 42.059 -0.030 0.000 0.901 24 L HN 0.430 nan 8.230 nan 0.000 0.433 25 A N 0.173 122.890 122.820 -0.172 0.000 1.933 25 A HA -0.172 4.106 4.320 -0.071 0.000 0.218 25 A C 2.477 179.836 177.584 -0.374 0.000 1.175 25 A CA 1.681 53.582 52.037 -0.226 0.000 0.628 25 A CB -0.640 18.222 19.000 -0.230 0.000 0.814 25 A HN 0.403 nan 8.150 nan 0.000 0.444 26 A N -1.499 120.985 122.820 -0.560 0.000 2.067 26 A HA -0.089 4.189 4.320 -0.071 0.000 0.219 26 A C 1.869 179.391 177.584 -0.102 0.000 1.158 26 A CA 1.326 53.135 52.037 -0.382 0.000 0.661 26 A CB -0.230 18.616 19.000 -0.257 0.000 0.801 26 A HN 0.452 nan 8.150 nan 0.000 0.452 27 Q N -1.395 118.352 119.800 -0.089 0.000 2.360 27 Q HA 0.190 4.488 4.340 -0.071 0.000 0.202 27 Q C 1.083 177.069 176.000 -0.023 0.000 0.915 27 Q CA 0.719 56.502 55.803 -0.033 0.000 0.943 27 Q CB 0.262 28.987 28.738 -0.022 0.000 1.064 27 Q HN 0.951 nan 8.270 nan 0.000 0.511 28 G N 0.305 109.089 108.800 -0.027 0.000 2.141 28 G HA2 -0.226 3.692 3.960 -0.071 0.000 0.231 28 G HA3 -0.226 3.692 3.960 -0.071 0.000 0.231 28 G C 0.210 175.103 174.900 -0.011 0.000 0.984 28 G CA 0.084 45.181 45.100 -0.006 0.000 0.660 28 G HN 0.532 nan 8.290 nan 0.000 0.525 29 A N 0.067 122.874 122.820 -0.021 0.000 2.327 29 A HA 0.628 4.905 4.320 -0.071 0.000 0.283 29 A C 0.172 177.753 177.584 -0.006 0.000 1.127 29 A CA -0.269 51.760 52.037 -0.014 0.000 0.810 29 A CB 0.588 19.581 19.000 -0.011 0.000 1.066 29 A HN 0.202 nan 8.150 nan 0.000 0.492 30 D N 0.908 121.308 120.400 -0.001 0.000 2.372 30 D HA 0.381 4.978 4.640 -0.071 0.000 0.243 30 D C -0.031 176.273 176.300 0.006 0.000 1.121 30 D CA 0.514 54.517 54.000 0.006 0.000 0.898 30 D CB 0.873 41.675 40.800 0.002 0.000 1.202 30 D HN 0.225 nan 8.370 nan 0.000 0.428 31 I N 1.142 121.720 120.570 0.014 0.000 2.646 31 I HA 0.280 4.407 4.170 -0.071 0.000 0.299 31 I C -0.213 175.917 176.117 0.023 0.000 1.036 31 I CA -0.890 60.420 61.300 0.016 0.000 1.074 31 I CB 1.880 39.893 38.000 0.021 0.000 1.258 31 I HN -0.016 nan 8.210 nan 0.000 0.430 32 V N 6.166 126.091 119.914 0.018 0.000 2.376 32 V HA 0.421 4.499 4.120 -0.071 0.000 0.287 32 V C 0.194 176.311 176.094 0.038 0.000 1.015 32 V CA -0.515 61.797 62.300 0.020 0.000 0.834 32 V CB 1.768 33.586 31.823 -0.008 0.000 1.001 32 V HN 0.450 nan 8.190 nan 0.000 0.428 33 L N 4.677 125.953 121.223 0.089 0.000 2.421 33 L HA 0.634 4.932 4.340 -0.071 0.000 0.263 33 L C 0.268 177.236 176.870 0.162 0.000 1.122 33 L CA -0.148 54.774 54.840 0.136 0.000 0.804 33 L CB 1.113 43.289 42.059 0.194 0.000 1.150 33 L HN 0.711 nan 8.230 nan 0.000 0.457 34 N N 0.211 118.999 118.700 0.146 0.000 2.598 34 N HA 0.631 5.329 4.740 -0.071 0.000 0.263 34 N C -0.955 174.600 175.510 0.074 0.000 1.254 34 N CA 0.302 53.399 53.050 0.078 0.000 0.863 34 N CB 2.701 41.162 38.487 -0.045 0.000 1.586 34 N HN 0.782 nan 8.380 nan 0.000 0.491 35 G N 0.623 109.437 108.800 0.023 0.000 2.359 35 G HA2 0.179 4.097 3.960 -0.071 0.000 0.303 35 G HA3 0.179 4.097 3.960 -0.071 0.000 0.303 35 G C -1.943 172.958 174.900 0.001 0.000 1.293 35 G CA -0.838 44.153 45.100 -0.181 0.000 0.964 35 G HN 0.332 nan 8.290 nan 0.000 0.531 36 F N 0.328 120.351 119.950 0.122 0.000 2.518 36 F HA 0.955 5.439 4.527 -0.071 0.000 0.338 36 F C 1.131 176.961 175.800 0.051 0.000 1.065 36 F CA -0.141 57.921 58.000 0.103 0.000 1.012 36 F CB 1.511 40.550 39.000 0.065 0.000 1.297 36 F HN 1.662 nan 8.300 nan 0.000 0.489 37 G N 0.161 109.113 108.800 0.254 0.000 2.362 37 G HA2 0.197 4.114 3.960 -0.071 0.000 0.288 37 G HA3 0.197 4.114 3.960 -0.071 0.000 0.288 37 G C -2.074 172.857 174.900 0.051 0.000 1.305 37 G CA -1.186 43.977 45.100 0.104 0.000 0.910 37 G HN 0.705 nan 8.290 nan 0.000 0.518 38 D N 0.194 120.600 120.400 0.011 0.000 2.390 38 D HA 0.575 5.173 4.640 -0.071 0.000 0.249 38 D C 1.505 177.789 176.300 -0.028 0.000 1.144 38 D CA 0.937 54.936 54.000 -0.002 0.000 0.880 38 D CB 1.417 42.213 40.800 -0.007 0.000 1.182 38 D HN 0.863 nan 8.370 nan 0.000 0.451 39 A N 4.030 126.845 122.820 -0.009 0.000 1.892 39 A HA -0.154 4.124 4.320 -0.071 0.000 0.218 39 A C 2.135 179.697 177.584 -0.037 0.000 1.188 39 A CA 2.188 54.218 52.037 -0.013 0.000 0.631 39 A CB -1.140 17.871 19.000 0.019 0.000 0.822 39 A HN 0.712 nan 8.150 nan 0.000 0.447 40 A N -0.404 122.401 122.820 -0.025 0.000 1.873 40 A HA -0.140 4.138 4.320 -0.071 0.000 0.215 40 A C 1.924 179.484 177.584 -0.041 0.000 1.186 40 A CA 1.556 53.578 52.037 -0.026 0.000 0.616 40 A CB -0.563 18.428 19.000 -0.015 0.000 0.823 40 A HN 0.650 nan 8.150 nan 0.000 0.442 41 E N -0.144 120.030 120.200 -0.044 0.000 2.051 41 E HA -0.173 4.135 4.350 -0.071 0.000 0.192 41 E C 1.918 178.468 176.600 -0.084 0.000 0.991 41 E CA 1.337 57.707 56.400 -0.050 0.000 0.799 41 E CB -0.359 29.318 29.700 -0.038 0.000 0.748 41 E HN 0.686 nan 8.360 nan 0.000 0.449 42 I N 1.067 121.555 120.570 -0.137 0.000 2.226 42 I HA -0.250 3.877 4.170 -0.071 0.000 0.245 42 I C 2.620 178.613 176.117 -0.207 0.000 1.100 42 I CA 1.116 62.267 61.300 -0.249 0.000 1.374 42 I CB -0.175 37.525 38.000 -0.499 0.000 1.057 42 I HN 0.072 nan 8.210 nan 0.000 0.413 43 E N 1.662 121.779 120.200 -0.140 0.000 2.110 43 E HA -0.261 4.046 4.350 -0.071 0.000 0.193 43 E C 2.062 178.634 176.600 -0.047 0.000 0.988 43 E CA 1.539 57.896 56.400 -0.072 0.000 0.804 43 E CB -0.157 29.523 29.700 -0.033 0.000 0.745 43 E HN 0.278 nan 8.360 nan 0.000 0.458 44 K N -0.305 120.067 120.400 -0.046 0.000 2.026 44 K HA -0.118 4.160 4.320 -0.071 0.000 0.208 44 K C 1.986 178.569 176.600 -0.028 0.000 1.048 44 K CA 1.569 57.838 56.287 -0.030 0.000 0.929 44 K CB -0.124 32.359 32.500 -0.027 0.000 0.713 44 K HN 0.080 nan 8.250 nan 0.000 0.439 45 V N 1.584 121.473 119.914 -0.041 0.000 2.261 45 V HA -0.255 3.822 4.120 -0.071 0.000 0.246 45 V C 2.631 178.717 176.094 -0.014 0.000 1.047 45 V CA 2.129 64.412 62.300 -0.029 0.000 1.015 45 V CB -0.649 31.146 31.823 -0.047 0.000 0.642 45 V HN 0.427 nan 8.190 nan 0.000 0.446 46 R N 0.268 120.751 120.500 -0.028 0.000 2.080 46 R HA -0.191 4.106 4.340 -0.071 0.000 0.236 46 R C 2.313 178.625 176.300 0.020 0.000 1.137 46 R CA 1.946 58.050 56.100 0.007 0.000 0.943 46 R CB -0.547 29.762 30.300 0.015 0.000 0.846 46 R HN 0.477 nan 8.270 nan 0.000 0.431 47 A N 0.142 122.967 122.820 0.008 0.000 1.933 47 A HA -0.066 4.212 4.320 -0.071 0.000 0.218 47 A C 2.334 179.921 177.584 0.005 0.000 1.175 47 A CA 1.692 53.735 52.037 0.009 0.000 0.628 47 A CB -1.048 17.953 19.000 0.003 0.000 0.814 47 A HN 0.616 nan 8.150 nan 0.000 0.444 48 G N -0.216 108.584 108.800 0.000 0.000 2.418 48 G HA2 -0.153 3.765 3.960 -0.071 0.000 0.217 48 G HA3 -0.153 3.765 3.960 -0.071 0.000 0.217 48 G C 1.559 176.457 174.900 -0.003 0.000 1.158 48 G CA 1.004 46.099 45.100 -0.008 0.000 0.771 48 G HN 0.428 nan 8.290 nan 0.000 0.545 49 L N 0.547 121.795 121.223 0.041 0.000 2.056 49 L HA -0.029 4.269 4.340 -0.071 0.000 0.207 49 L C 3.438 180.373 176.870 0.110 0.000 1.078 49 L CA 0.971 55.883 54.840 0.120 0.000 0.749 49 L CB -0.419 41.725 42.059 0.142 0.000 0.901 49 L HN 0.314 nan 8.230 nan 0.000 0.433 50 A N 0.049 122.908 122.820 0.066 0.000 1.883 50 A HA -0.211 4.067 4.320 -0.071 0.000 0.217 50 A C 2.492 180.093 177.584 0.028 0.000 1.186 50 A CA 1.944 54.014 52.037 0.054 0.000 0.624 50 A CB -0.712 18.311 19.000 0.038 0.000 0.822 50 A HN 0.423 nan 8.150 nan 0.000 0.444 51 A N -0.937 121.883 122.820 -0.000 0.000 1.873 51 A HA -0.176 4.102 4.320 -0.071 0.000 0.215 51 A C 2.238 179.784 177.584 -0.064 0.000 1.186 51 A CA 1.737 53.760 52.037 -0.023 0.000 0.616 51 A CB -0.599 18.386 19.000 -0.026 0.000 0.823 51 A HN 0.668 nan 8.150 nan 0.000 0.442 52 Q N -1.245 118.478 119.800 -0.128 0.000 2.079 52 Q HA -0.212 4.086 4.340 -0.071 0.000 0.200 52 Q C 1.415 177.196 176.000 -0.365 0.000 0.974 52 Q CA 1.620 57.252 55.803 -0.284 0.000 0.840 52 Q CB -0.172 28.301 28.738 -0.441 0.000 0.898 52 Q HN 0.797 nan 8.270 nan 0.000 0.430 53 H N -1.587 117.486 119.070 0.005 0.000 2.551 53 H HA 0.208 4.722 4.556 -0.071 0.000 0.271 53 H C 0.785 176.116 175.328 0.004 0.000 0.984 53 H CA 0.728 56.779 56.048 0.005 0.000 1.164 53 H CB 0.905 30.672 29.762 0.007 0.000 1.437 53 H HN 0.502 nan 8.280 nan 0.000 0.550 54 G N 1.751 110.594 108.800 0.072 0.000 2.246 54 G HA2 -0.238 3.679 3.960 -0.071 0.000 0.273 54 G HA3 -0.238 3.679 3.960 -0.071 0.000 0.273 54 G C 0.342 175.274 174.900 0.053 0.000 1.055 54 G CA 0.624 45.753 45.100 0.047 0.000 0.851 54 G HN 0.473 nan 8.290 nan 0.000 0.500 55 V N -4.166 115.787 119.914 0.065 0.000 3.141 55 V HA 0.870 4.948 4.120 -0.071 0.000 0.312 55 V C 0.224 176.342 176.094 0.040 0.000 1.157 55 V CA -1.355 60.974 62.300 0.048 0.000 1.041 55 V CB 1.963 33.816 31.823 0.050 0.000 1.071 55 V HN 0.472 nan 8.190 nan 0.000 0.441 56 K N 1.152 121.569 120.400 0.028 0.000 2.249 56 K HA 0.690 4.967 4.320 -0.071 0.000 0.280 56 K C -1.381 175.238 176.600 0.031 0.000 1.033 56 K CA -0.402 55.901 56.287 0.026 0.000 0.946 56 K CB 1.456 33.965 32.500 0.016 0.000 1.005 56 K HN 0.707 nan 8.250 nan 0.000 0.469 57 V N 5.870 125.807 119.914 0.038 0.000 2.525 57 V HA 0.330 4.407 4.120 -0.071 0.000 0.299 57 V C -0.891 175.237 176.094 0.057 0.000 1.034 57 V CA -1.014 61.315 62.300 0.048 0.000 0.863 57 V CB 1.288 33.145 31.823 0.058 0.000 0.999 57 V HN 0.715 nan 8.190 nan 0.000 0.423 58 L N 4.824 126.082 121.223 0.058 0.000 2.334 58 L HA 0.720 5.018 4.340 -0.071 0.000 0.272 58 L C -1.227 175.715 176.870 0.121 0.000 1.020 58 L CA -0.431 54.449 54.840 0.067 0.000 0.812 58 L CB 1.780 43.853 42.059 0.022 0.000 1.264 58 L HN 0.665 nan 8.230 nan 0.000 0.439 59 Y N 3.620 123.922 120.300 0.004 0.000 2.331 59 Y HA 0.546 5.054 4.550 -0.071 0.000 0.334 59 Y C -1.452 174.452 175.900 0.007 0.000 0.960 59 Y CA -1.057 57.047 58.100 0.006 0.000 1.130 59 Y CB 1.194 39.662 38.460 0.013 0.000 1.164 59 Y HN 0.682 nan 8.280 nan 0.000 0.458 60 D N 3.767 123.759 120.400 -0.680 0.000 2.549 60 D HA 0.296 4.893 4.640 -0.071 0.000 0.251 60 D C 0.287 176.138 176.300 -0.749 0.000 1.153 60 D CA -0.335 53.300 54.000 -0.608 0.000 0.861 60 D CB 1.644 42.287 40.800 -0.261 0.000 1.207 60 D HN 0.923 nan 8.370 nan 0.000 0.543 61 G N 2.400 110.750 108.800 -0.750 0.000 3.327 61 G HA2 0.350 4.267 3.960 -0.071 0.000 0.240 61 G HA3 0.350 4.267 3.960 -0.071 0.000 0.240 61 G C 0.707 175.608 174.900 0.002 0.000 1.222 61 G CA 0.092 45.035 45.100 -0.260 0.000 0.871 61 G HN 0.642 nan 8.290 nan 0.000 0.525 62 A N 0.586 123.359 122.820 -0.078 0.000 2.587 62 A HA 0.191 4.469 4.320 -0.071 0.000 0.235 62 A C 0.394 178.014 177.584 0.060 0.000 1.044 62 A CA 0.013 52.046 52.037 -0.008 0.000 0.754 62 A CB 0.300 19.265 19.000 -0.057 0.000 0.968 62 A HN 0.269 nan 8.150 nan 0.000 0.509 63 D N 2.706 123.196 120.400 0.150 0.000 2.352 63 D HA 0.176 4.774 4.640 -0.071 0.000 0.245 63 D C 0.832 177.178 176.300 0.076 0.000 1.224 63 D CA -0.063 54.081 54.000 0.241 0.000 0.879 63 D CB 0.451 41.407 40.800 0.260 0.000 1.057 63 D HN 0.499 nan 8.370 nan 0.000 0.491 64 L N 2.809 124.037 121.223 0.007 0.000 2.622 64 L HA -0.076 4.221 4.340 -0.071 0.000 0.233 64 L C 2.165 179.039 176.870 0.006 0.000 1.156 64 L CA 0.094 54.921 54.840 -0.022 0.000 0.866 64 L CB -0.161 41.861 42.059 -0.062 0.000 0.980 64 L HN 0.266 nan 8.230 nan 0.000 0.448 65 S N -0.780 114.945 115.700 0.042 0.000 2.447 65 S HA -0.011 4.417 4.470 -0.071 0.000 0.233 65 S C 0.738 175.350 174.600 0.020 0.000 1.006 65 S CA 0.980 59.206 58.200 0.043 0.000 0.957 65 S CB -0.013 63.228 63.200 0.068 0.000 0.773 65 S HN 0.239 nan 8.310 nan 0.000 0.507 66 K N 1.109 121.505 120.400 -0.006 0.000 2.213 66 K HA 0.398 4.675 4.320 -0.071 0.000 0.270 66 K C 1.211 177.717 176.600 -0.157 0.000 1.002 66 K CA -0.317 55.937 56.287 -0.056 0.000 0.868 66 K CB 1.000 33.475 32.500 -0.042 0.000 1.093 66 K HN 0.112 nan 8.250 nan 0.000 0.454 67 G N 2.468 111.081 108.800 -0.312 0.000 2.469 67 G HA2 -0.260 3.657 3.960 -0.071 0.000 0.220 67 G HA3 -0.260 3.657 3.960 -0.071 0.000 0.220 67 G C 1.053 175.609 174.900 -0.573 0.000 1.136 67 G CA 0.605 45.173 45.100 -0.886 0.000 0.759 67 G HN 0.509 nan 8.290 nan 0.000 0.562 68 E N 0.682 120.694 120.200 -0.313 0.000 2.152 68 E HA 0.037 4.345 4.350 -0.071 0.000 0.192 68 E C 2.869 179.389 176.600 -0.133 0.000 0.983 68 E CA 0.861 57.149 56.400 -0.188 0.000 0.818 68 E CB -0.445 29.186 29.700 -0.116 0.000 0.758 68 E HN 0.374 nan 8.360 nan 0.000 0.467 69 A N 0.811 123.561 122.820 -0.117 0.000 1.930 69 A HA -0.109 4.169 4.320 -0.071 0.000 0.217 69 A C 2.550 180.086 177.584 -0.080 0.000 1.175 69 A CA 1.177 53.168 52.037 -0.075 0.000 0.627 69 A CB -0.467 18.506 19.000 -0.045 0.000 0.815 69 A HN 0.128 nan 8.150 nan 0.000 0.443 70 V N 0.039 119.890 119.914 -0.104 0.000 2.270 70 V HA -0.259 3.819 4.120 -0.071 0.000 0.245 70 V C 2.586 178.636 176.094 -0.072 0.000 1.043 70 V CA 2.241 64.493 62.300 -0.080 0.000 1.014 70 V CB -0.835 30.951 31.823 -0.062 0.000 0.645 70 V HN 0.537 nan 8.190 nan 0.000 0.447 71 R N 0.405 120.849 120.500 -0.094 0.000 2.120 71 R HA -0.078 4.220 4.340 -0.071 0.000 0.234 71 R C 2.423 178.695 176.300 -0.047 0.000 1.123 71 R CA 1.318 57.379 56.100 -0.066 0.000 0.975 71 R CB -0.769 29.482 30.300 -0.081 0.000 0.866 71 R HN 0.592 nan 8.270 nan 0.000 0.446 72 G N 1.314 110.079 108.800 -0.058 0.000 2.408 72 G HA2 -0.240 3.678 3.960 -0.071 0.000 0.217 72 G HA3 -0.240 3.678 3.960 -0.071 0.000 0.217 72 G C 1.336 176.207 174.900 -0.049 0.000 1.150 72 G CA 0.286 45.358 45.100 -0.047 0.000 0.776 72 G HN 0.179 nan 8.290 nan 0.000 0.542 73 L N 0.892 122.081 121.223 -0.056 0.000 2.012 73 L HA -0.045 4.253 4.340 -0.071 0.000 0.210 73 L C 2.871 179.709 176.870 -0.054 0.000 1.073 73 L CA 1.616 56.418 54.840 -0.062 0.000 0.748 73 L CB -0.623 41.396 42.059 -0.066 0.000 0.891 73 L HN 0.076 nan 8.230 nan 0.000 0.431 74 V N 0.112 120.002 119.914 -0.041 0.000 2.295 74 V HA -0.279 3.799 4.120 -0.071 0.000 0.246 74 V C 2.316 178.382 176.094 -0.047 0.000 1.049 74 V CA 2.010 64.290 62.300 -0.034 0.000 1.024 74 V CB -0.855 30.967 31.823 -0.001 0.000 0.648 74 V HN 0.489 nan 8.190 nan 0.000 0.447 75 D N 0.181 120.569 120.400 -0.020 0.000 2.123 75 D HA -0.189 4.408 4.640 -0.071 0.000 0.196 75 D C 2.021 178.292 176.300 -0.049 0.000 0.992 75 D CA 1.659 55.651 54.000 -0.013 0.000 0.833 75 D CB -0.461 40.348 40.800 0.015 0.000 0.954 75 D HN 0.444 nan 8.370 nan 0.000 0.455 76 N N 0.684 119.355 118.700 -0.048 0.000 2.309 76 N HA -0.097 4.601 4.740 -0.071 0.000 0.182 76 N C 1.518 176.992 175.510 -0.061 0.000 1.018 76 N CA 1.271 54.290 53.050 -0.052 0.000 0.876 76 N CB -0.037 38.417 38.487 -0.055 0.000 0.972 76 N HN 0.082 nan 8.380 nan 0.000 0.434 77 A N -0.240 122.537 122.820 -0.071 0.000 1.872 77 A HA -0.018 4.259 4.320 -0.071 0.000 0.214 77 A C 2.342 179.870 177.584 -0.093 0.000 1.187 77 A CA 1.428 53.422 52.037 -0.072 0.000 0.614 77 A CB -0.780 18.179 19.000 -0.068 0.000 0.826 77 A HN 0.147 nan 8.150 nan 0.000 0.442 78 V N 0.205 120.030 119.914 -0.148 0.000 2.427 78 V HA -0.222 3.856 4.120 -0.071 0.000 0.248 78 V C 2.630 178.653 176.094 -0.120 0.000 1.051 78 V CA 2.169 64.348 62.300 -0.202 0.000 1.048 78 V CB -0.843 30.712 31.823 -0.447 0.000 0.666 78 V HN 0.667 nan 8.190 nan 0.000 0.456 79 R N -0.059 120.389 120.500 -0.087 0.000 2.070 79 R HA -0.181 4.117 4.340 -0.071 0.000 0.233 79 R C 2.317 178.594 176.300 -0.039 0.000 1.137 79 R CA 1.898 57.969 56.100 -0.049 0.000 0.945 79 R CB -0.158 30.121 30.300 -0.035 0.000 0.845 79 R HN 0.562 nan 8.270 nan 0.000 0.430 80 Q N -1.013 118.763 119.800 -0.040 0.000 2.212 80 Q HA 0.009 4.307 4.340 -0.071 0.000 0.199 80 Q C 1.749 177.733 176.000 -0.027 0.000 0.950 80 Q CA 0.776 56.562 55.803 -0.029 0.000 0.863 80 Q CB 0.374 29.096 28.738 -0.027 0.000 0.944 80 Q HN 0.358 nan 8.270 nan 0.000 0.465 81 M N -1.722 117.856 119.600 -0.037 0.000 2.465 81 M HA 0.221 4.659 4.480 -0.071 0.000 0.249 81 M C 1.264 177.544 176.300 -0.035 0.000 1.130 81 M CA 0.972 56.253 55.300 -0.031 0.000 1.067 81 M CB 0.423 33.004 32.600 -0.032 0.000 1.394 81 M HN 0.362 nan 8.290 nan 0.000 0.483 82 G N 2.389 111.161 108.800 -0.046 0.000 2.217 82 G HA2 -0.268 3.650 3.960 -0.071 0.000 0.246 82 G HA3 -0.268 3.650 3.960 -0.071 0.000 0.246 82 G C 0.370 175.237 174.900 -0.055 0.000 0.990 82 G CA 0.537 45.612 45.100 -0.042 0.000 0.627 82 G HN 0.579 nan 8.290 nan 0.000 0.522 83 R N -1.452 119.004 120.500 -0.074 0.000 2.832 83 R HA 0.702 4.999 4.340 -0.071 0.000 0.283 83 R C -1.797 174.456 176.300 -0.079 0.000 0.998 83 R CA -0.644 55.409 56.100 -0.079 0.000 0.843 83 R CB 0.608 30.895 30.300 -0.021 0.000 1.332 83 R HN 0.845 nan 8.270 nan 0.000 0.490 84 I N 1.231 121.772 120.570 -0.049 0.000 2.560 84 I HA 0.280 4.407 4.170 -0.071 0.000 0.283 84 I C -1.173 174.979 176.117 0.058 0.000 1.115 84 I CA -0.429 60.862 61.300 -0.015 0.000 1.066 84 I CB 1.996 39.965 38.000 -0.052 0.000 1.221 84 I HN 0.809 nan 8.210 nan 0.000 0.450 85 D N 6.509 126.969 120.400 0.100 0.000 2.324 85 D HA 0.311 4.909 4.640 -0.071 0.000 0.212 85 D C -0.247 176.146 176.300 0.156 0.000 0.984 85 D CA 0.815 54.951 54.000 0.227 0.000 0.885 85 D CB 0.558 41.550 40.800 0.320 0.000 0.996 85 D HN 0.336 nan 8.370 nan 0.000 0.505 86 I N 1.125 121.748 120.570 0.088 0.000 2.499 86 I HA 0.296 4.424 4.170 -0.071 0.000 0.288 86 I C -1.547 174.578 176.117 0.013 0.000 1.048 86 I CA -1.061 60.263 61.300 0.039 0.000 1.062 86 I CB 2.594 40.626 38.000 0.054 0.000 1.238 86 I HN -0.166 nan 8.210 nan 0.000 0.426 87 L N 8.200 129.421 121.223 -0.003 0.000 2.325 87 L HA 0.637 4.934 4.340 -0.071 0.000 0.281 87 L C -1.093 175.774 176.870 -0.005 0.000 1.004 87 L CA -0.433 54.405 54.840 -0.003 0.000 0.823 87 L CB 1.737 43.797 42.059 0.001 0.000 1.236 87 L HN 0.336 nan 8.230 nan 0.000 0.415 88 V N 5.008 124.919 119.914 -0.005 0.000 2.326 88 V HA 0.386 4.464 4.120 -0.071 0.000 0.281 88 V C -0.206 175.881 176.094 -0.011 0.000 1.015 88 V CA -0.589 61.708 62.300 -0.006 0.000 0.823 88 V CB 1.025 32.846 31.823 -0.004 0.000 1.009 88 V HN 0.794 nan 8.190 nan 0.000 0.436 89 N N 3.818 122.512 118.700 -0.009 0.000 2.439 89 N HA 0.182 4.879 4.740 -0.071 0.000 0.243 89 N C 0.785 176.279 175.510 -0.026 0.000 1.088 89 N CA -0.239 52.800 53.050 -0.019 0.000 0.940 89 N CB 0.514 38.993 38.487 -0.013 0.000 1.180 89 N HN 0.688 nan 8.380 nan 0.000 0.505 90 N N 2.046 120.728 118.700 -0.030 0.000 2.503 90 N HA 0.127 4.825 4.740 -0.071 0.000 0.210 90 N C 0.001 175.491 175.510 -0.033 0.000 1.077 90 N CA -0.162 52.871 53.050 -0.027 0.000 0.855 90 N CB 0.347 38.824 38.487 -0.017 0.000 1.323 90 N HN 0.484 nan 8.380 nan 0.000 0.452 91 A N -0.080 122.711 122.820 -0.047 0.000 2.603 91 A HA 0.465 4.742 4.320 -0.071 0.000 0.235 91 A C 0.615 178.175 177.584 -0.040 0.000 1.035 91 A CA 0.914 52.917 52.037 -0.057 0.000 0.755 91 A CB -0.660 18.284 19.000 -0.093 0.000 0.954 91 A HN 0.481 nan 8.150 nan 0.000 0.511 92 G N 0.405 109.198 108.800 -0.013 0.000 2.601 92 G HA2 0.618 4.535 3.960 -0.071 0.000 0.291 92 G HA3 0.618 4.535 3.960 -0.071 0.000 0.291 92 G C -0.836 174.106 174.900 0.070 0.000 1.456 92 G CA -0.110 44.999 45.100 0.015 0.000 0.804 92 G HN 1.581 nan 8.290 nan 0.000 0.499 93 I N -2.456 118.179 120.570 0.108 0.000 3.074 93 I HA 0.927 5.055 4.170 -0.071 0.000 0.310 93 I C -1.121 175.141 176.117 0.242 0.000 1.153 93 I CA -1.307 60.079 61.300 0.144 0.000 0.993 93 I CB 2.534 40.599 38.000 0.108 0.000 1.237 93 I HN 0.594 nan 8.210 nan 0.000 0.443 94 Q N 1.790 121.712 119.800 0.203 0.000 2.421 94 Q HA 0.582 4.879 4.340 -0.071 0.000 0.280 94 Q C -1.791 174.342 176.000 0.222 0.000 1.085 94 Q CA -0.485 55.444 55.803 0.209 0.000 0.807 94 Q CB 1.899 30.649 28.738 0.019 0.000 1.405 94 Q HN 0.818 nan 8.270 nan 0.000 0.419 95 H N 0.145 119.279 119.070 0.106 0.000 3.179 95 H HA 0.441 4.955 4.556 -0.069 0.000 0.331 95 H C -1.638 173.692 175.328 0.004 0.000 1.013 95 H CA -0.122 55.929 56.048 0.005 0.000 1.430 95 H CB 0.996 30.718 29.762 -0.067 0.000 1.895 95 H HN 0.718 nan 8.280 nan 0.000 0.468 96 T N 2.500 116.807 114.554 -0.412 0.000 2.837 96 T HA 0.892 5.199 4.350 -0.071 0.000 0.285 96 T C -0.165 174.245 174.700 -0.483 0.000 0.984 96 T CA -0.041 61.887 62.100 -0.287 0.000 1.049 96 T CB 1.425 70.210 68.868 -0.139 0.000 0.947 96 T HN 1.081 nan 8.240 nan 0.000 0.472 97 A N 2.817 125.520 122.820 -0.195 0.000 2.602 97 A HA 0.462 4.740 4.320 -0.071 0.000 0.301 97 A C -0.672 176.991 177.584 0.132 0.000 0.972 97 A CA -1.118 50.840 52.037 -0.132 0.000 0.704 97 A CB 0.216 18.992 19.000 -0.374 0.000 1.264 97 A HN 0.969 nan 8.150 nan 0.000 0.410 98 L N 2.517 123.795 121.223 0.091 0.000 2.499 98 L HA 0.069 4.367 4.340 -0.071 0.000 0.281 98 L C 1.780 178.769 176.870 0.199 0.000 1.234 98 L CA 0.021 54.933 54.840 0.119 0.000 0.839 98 L CB 0.146 42.245 42.059 0.066 0.000 1.104 98 L HN 0.787 nan 8.230 nan 0.000 0.500 99 I N 0.982 121.640 120.570 0.146 0.000 2.208 99 I HA -0.267 3.861 4.170 -0.071 0.000 0.245 99 I C 2.356 178.537 176.117 0.106 0.000 1.097 99 I CA 1.397 62.767 61.300 0.116 0.000 1.363 99 I CB -0.362 37.649 38.000 0.019 0.000 1.051 99 I HN 0.814 nan 8.210 nan 0.000 0.413 100 E N 0.387 120.630 120.200 0.070 0.000 2.418 100 E HA -0.176 4.132 4.350 -0.071 0.000 0.197 100 E C 0.195 176.839 176.600 0.073 0.000 1.026 100 E CA 0.972 57.402 56.400 0.049 0.000 0.862 100 E CB -0.232 29.484 29.700 0.027 0.000 0.799 100 E HN 0.519 nan 8.360 nan 0.000 0.518 101 D N 0.075 120.540 120.400 0.107 0.000 2.501 101 D HA 0.111 4.709 4.640 -0.071 0.000 0.224 101 D C -0.973 175.409 176.300 0.135 0.000 1.202 101 D CA -0.340 53.715 54.000 0.092 0.000 0.829 101 D CB -0.338 40.492 40.800 0.050 0.000 1.023 101 D HN 0.030 nan 8.370 nan 0.000 0.499 102 F N 2.621 122.615 119.950 0.074 0.000 2.375 102 F HA 0.310 4.793 4.527 -0.072 0.000 0.362 102 F C -1.993 173.902 175.800 0.160 0.000 1.129 102 F CA -2.456 55.634 58.000 0.149 0.000 1.154 102 F CB 0.796 39.892 39.000 0.161 0.000 1.205 102 F HN -0.283 nan 8.300 nan 0.000 0.513 103 P HA -0.015 nan 4.420 nan 0.000 0.260 103 P C 0.781 178.264 177.300 0.306 0.000 1.185 103 P CA 0.502 63.708 63.100 0.177 0.000 0.763 103 P CB 0.588 32.309 31.700 0.035 0.000 0.776 104 T N 1.358 116.045 114.554 0.223 0.000 2.778 104 T HA -0.200 4.107 4.350 -0.071 0.000 0.269 104 T C 1.579 176.436 174.700 0.262 0.000 1.050 104 T CA 1.181 63.419 62.100 0.231 0.000 1.137 104 T CB -0.263 68.671 68.868 0.109 0.000 0.860 104 T HN 0.498 nan 8.240 nan 0.000 0.468 105 E N 1.377 121.677 120.200 0.166 0.000 2.058 105 E HA -0.177 4.130 4.350 -0.071 0.000 0.194 105 E C 2.155 178.840 176.600 0.142 0.000 0.997 105 E CA 1.235 57.706 56.400 0.118 0.000 0.801 105 E CB -0.066 29.663 29.700 0.047 0.000 0.746 105 E HN 0.268 nan 8.360 nan 0.000 0.450 106 K N 0.243 120.729 120.400 0.143 0.000 2.097 106 K HA -0.145 4.132 4.320 -0.071 0.000 0.206 106 K C 1.936 178.779 176.600 0.405 0.000 1.049 106 K CA 0.864 57.244 56.287 0.156 0.000 0.933 106 K CB -0.818 31.623 32.500 -0.098 0.000 0.717 106 K HN 0.412 nan 8.250 nan 0.000 0.442 107 W N 2.999 124.521 121.300 0.370 0.000 2.355 107 W HA -0.205 4.412 4.660 -0.072 0.000 0.309 107 W C 0.921 177.503 176.519 0.105 0.000 1.206 107 W CA 1.532 59.007 57.345 0.217 0.000 1.284 107 W CB -0.170 29.351 29.460 0.102 0.000 1.145 107 W HN 0.100 nan 8.180 nan 0.000 0.502 108 D N 0.513 121.080 120.400 0.278 0.000 2.178 108 D HA -0.112 4.485 4.640 -0.071 0.000 0.202 108 D C 2.297 178.610 176.300 0.021 0.000 0.974 108 D CA 1.611 55.690 54.000 0.133 0.000 0.841 108 D CB -0.450 40.463 40.800 0.188 0.000 0.953 108 D HN 0.214 nan 8.370 nan 0.000 0.478 109 A N 0.952 123.802 122.820 0.049 0.000 1.897 109 A HA -0.070 4.208 4.320 -0.071 0.000 0.215 109 A C 2.317 179.895 177.584 -0.010 0.000 1.181 109 A CA 0.562 52.617 52.037 0.029 0.000 0.620 109 A CB -0.518 18.510 19.000 0.047 0.000 0.821 109 A HN 0.125 nan 8.150 nan 0.000 0.443 110 I N -0.832 119.719 120.570 -0.031 0.000 2.315 110 I HA -0.209 3.919 4.170 -0.071 0.000 0.248 110 I C 2.209 178.209 176.117 -0.194 0.000 1.117 110 I CA 0.773 62.028 61.300 -0.076 0.000 1.404 110 I CB -0.240 37.735 38.000 -0.043 0.000 1.071 110 I HN 0.220 nan 8.210 nan 0.000 0.419 111 L N 0.700 121.741 121.223 -0.303 0.000 2.056 111 L HA -0.116 4.181 4.340 -0.071 0.000 0.207 111 L C 2.710 179.485 176.870 -0.158 0.000 1.078 111 L CA 2.027 56.684 54.840 -0.306 0.000 0.749 111 L CB -1.027 40.801 42.059 -0.385 0.000 0.901 111 L HN 0.174 nan 8.230 nan 0.000 0.433 112 A N -0.941 121.826 122.820 -0.089 0.000 1.883 112 A HA -0.213 4.065 4.320 -0.071 0.000 0.217 112 A C 2.242 179.816 177.584 -0.016 0.000 1.186 112 A CA 2.146 54.172 52.037 -0.019 0.000 0.624 112 A CB -0.787 18.223 19.000 0.016 0.000 0.822 112 A HN 0.328 nan 8.150 nan 0.000 0.444 113 L N -0.188 121.016 121.223 -0.033 0.000 2.071 113 L HA 0.024 4.322 4.340 -0.071 0.000 0.201 113 L C 1.706 178.534 176.870 -0.070 0.000 1.076 113 L CA 2.158 56.979 54.840 -0.031 0.000 0.755 113 L CB -0.766 41.285 42.059 -0.013 0.000 0.915 113 L HN 0.315 nan 8.230 nan 0.000 0.445 114 N N -0.833 117.805 118.700 -0.103 0.000 2.364 114 N HA -0.139 4.559 4.740 -0.071 0.000 0.183 114 N C 1.304 176.712 175.510 -0.170 0.000 1.022 114 N CA 1.591 54.548 53.050 -0.154 0.000 0.883 114 N CB -0.000 38.352 38.487 -0.225 0.000 0.965 114 N HN 0.371 nan 8.380 nan 0.000 0.438 115 L N -1.585 119.539 121.223 -0.165 0.000 2.691 115 L HA 0.318 4.616 4.340 -0.071 0.000 0.185 115 L C 1.683 178.434 176.870 -0.198 0.000 1.081 115 L CA 0.754 55.482 54.840 -0.187 0.000 0.865 115 L CB -0.673 41.267 42.059 -0.200 0.000 1.370 115 L HN -0.174 nan 8.230 nan 0.000 0.488 116 S N 0.615 116.232 115.700 -0.139 0.000 2.400 116 S HA -0.120 4.308 4.470 -0.071 0.000 0.232 116 S C 2.017 176.588 174.600 -0.048 0.000 1.025 116 S CA 1.244 59.386 58.200 -0.096 0.000 0.993 116 S CB -0.550 62.658 63.200 0.015 0.000 0.808 116 S HN 0.614 nan 8.310 nan 0.000 0.478 117 A N 1.017 123.834 122.820 -0.006 0.000 1.978 117 A HA -0.070 4.208 4.320 -0.071 0.000 0.220 117 A C 2.285 179.833 177.584 -0.061 0.000 1.170 117 A CA 1.493 53.540 52.037 0.017 0.000 0.636 117 A CB -0.792 18.199 19.000 -0.014 0.000 0.810 117 A HN 0.369 nan 8.150 nan 0.000 0.448 118 V N -0.959 118.874 119.914 -0.135 0.000 2.358 118 V HA -0.219 3.859 4.120 -0.071 0.000 0.246 118 V C 2.261 178.202 176.094 -0.254 0.000 1.047 118 V CA 2.007 64.215 62.300 -0.153 0.000 1.035 118 V CB -0.998 30.724 31.823 -0.169 0.000 0.658 118 V HN 0.685 nan 8.190 nan 0.000 0.452 119 F N 1.071 120.614 119.950 -0.678 0.000 2.075 119 F HA -0.180 4.304 4.527 -0.071 0.000 0.297 119 F C 2.549 178.186 175.800 -0.272 0.000 1.113 119 F CA 1.944 59.483 58.000 -0.767 0.000 1.218 119 F CB -0.864 37.627 39.000 -0.849 0.000 0.984 119 F HN 0.232 nan 8.300 nan 0.000 0.472 120 H N 0.049 118.752 119.070 -0.612 0.000 2.319 120 H HA -0.059 4.455 4.556 -0.071 0.000 0.299 120 H C 2.552 177.682 175.328 -0.330 0.000 1.092 120 H CA 1.433 57.119 56.048 -0.604 0.000 1.302 120 H CB -1.224 28.346 29.762 -0.321 0.000 1.373 120 H HN 0.458 nan 8.280 nan 0.000 0.497 121 G N -0.059 108.700 108.800 -0.067 0.000 2.418 121 G HA2 -0.255 3.663 3.960 -0.071 0.000 0.217 121 G HA3 -0.255 3.663 3.960 -0.071 0.000 0.217 121 G C 1.837 176.728 174.900 -0.016 0.000 1.158 121 G CA 1.512 46.591 45.100 -0.035 0.000 0.771 121 G HN 0.367 nan 8.290 nan 0.000 0.545 122 T N 1.651 116.217 114.554 0.020 0.000 2.746 122 T HA 0.027 4.335 4.350 -0.071 0.000 0.267 122 T C 2.818 177.549 174.700 0.052 0.000 1.039 122 T CA 1.486 63.649 62.100 0.104 0.000 1.142 122 T CB -0.372 68.707 68.868 0.352 0.000 0.866 122 T HN 0.376 nan 8.240 nan 0.000 0.444 123 A N 1.516 124.313 122.820 -0.038 0.000 1.902 123 A HA 0.113 4.390 4.320 -0.071 0.000 0.217 123 A C 2.642 180.200 177.584 -0.044 0.000 1.181 123 A CA 1.883 53.882 52.037 -0.064 0.000 0.623 123 A CB -1.104 17.743 19.000 -0.255 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 A N -0.461 122.332 122.820 -0.046 0.000 1.930 124 A HA 0.216 4.494 4.320 -0.071 0.000 0.217 124 A C 2.426 180.058 177.584 0.079 0.000 1.175 124 A CA 1.966 54.006 52.037 0.005 0.000 0.627 124 A CB -0.778 18.225 19.000 0.005 0.000 0.815 124 A HN 1.005 nan 8.150 nan 0.000 0.443 125 A N -0.423 122.440 122.820 0.071 0.000 1.930 125 A HA 0.157 4.435 4.320 -0.071 0.000 0.215 125 A C 2.088 179.721 177.584 0.082 0.000 1.176 125 A CA 0.969 53.075 52.037 0.115 0.000 0.632 125 A CB -0.491 18.546 19.000 0.061 0.000 0.819 125 A HN 0.430 nan 8.150 nan 0.000 0.445 126 L N -0.333 120.905 121.223 0.025 0.000 2.013 126 L HA -0.177 4.120 4.340 -0.071 0.000 0.212 126 L C -0.399 176.452 176.870 -0.031 0.000 1.073 126 L CA 1.859 56.697 54.840 -0.004 0.000 0.753 126 L CB -1.647 40.406 42.059 -0.011 0.000 0.890 126 L HN 0.234 nan 8.230 nan 0.000 0.432 127 P HA -0.187 nan 4.420 nan 0.000 0.215 127 P C 1.450 178.647 177.300 -0.173 0.000 1.157 127 P CA 1.501 64.501 63.100 -0.167 0.000 0.874 127 P CB -0.155 31.378 31.700 -0.279 0.000 0.790 128 H N -1.530 117.539 119.070 -0.001 0.000 2.321 128 H HA -0.007 4.507 4.556 -0.071 0.000 0.300 128 H C 2.054 177.390 175.328 0.013 0.000 1.087 128 H CA 1.422 57.474 56.048 0.006 0.000 1.319 128 H CB -0.862 28.904 29.762 0.006 0.000 1.379 128 H HN 0.193 nan 8.280 nan 0.000 0.501 129 M N 0.642 120.315 119.600 0.121 0.000 2.117 129 M HA -0.140 4.298 4.480 -0.071 0.000 0.262 129 M C 2.264 178.586 176.300 0.036 0.000 1.065 129 M CA 1.461 56.801 55.300 0.066 0.000 1.114 129 M CB -0.147 32.456 32.600 0.005 0.000 1.361 129 M HN 0.110 nan 8.290 nan 0.000 0.408 130 K N 0.242 120.647 120.400 0.008 0.000 2.147 130 K HA -0.174 4.103 4.320 -0.071 0.000 0.205 130 K C 2.038 178.645 176.600 0.011 0.000 1.049 130 K CA 1.104 57.389 56.287 -0.003 0.000 0.936 130 K CB -0.213 32.274 32.500 -0.021 0.000 0.722 130 K HN 0.302 nan 8.250 nan 0.000 0.446 131 K N 1.466 121.877 120.400 0.018 0.000 2.103 131 K HA -0.148 4.129 4.320 -0.071 0.000 0.204 131 K C 1.929 178.558 176.600 0.047 0.000 1.052 131 K CA 1.214 57.516 56.287 0.026 0.000 0.945 131 K CB 0.177 32.693 32.500 0.026 0.000 0.722 131 K HN 0.136 nan 8.250 nan 0.000 0.443 132 Q N -0.862 118.982 119.800 0.073 0.000 2.230 132 Q HA 0.019 4.317 4.340 -0.071 0.000 0.202 132 Q C 0.886 176.947 176.000 0.100 0.000 0.963 132 Q CA 0.890 56.747 55.803 0.091 0.000 0.866 132 Q CB 0.309 29.125 28.738 0.130 0.000 0.931 132 Q HN 0.606 nan 8.270 nan 0.000 0.452 133 G N 0.629 109.483 108.800 0.090 0.000 2.137 133 G HA2 -0.291 3.627 3.960 -0.071 0.000 0.237 133 G HA3 -0.291 3.627 3.960 -0.071 0.000 0.237 133 G C -0.416 174.587 174.900 0.171 0.000 1.002 133 G CA 0.255 45.409 45.100 0.090 0.000 0.702 133 G HN 0.305 nan 8.290 nan 0.000 0.515 134 F N -0.691 119.255 119.950 -0.007 0.000 2.672 134 F HA 0.605 5.089 4.527 -0.071 0.000 0.311 134 F C -0.109 175.686 175.800 -0.009 0.000 1.113 134 F CA 0.497 58.489 58.000 -0.013 0.000 0.996 134 F CB 1.481 40.472 39.000 -0.014 0.000 1.286 134 F HN 0.844 nan 8.300 nan 0.000 0.441 135 G N 4.019 112.179 108.800 -1.068 0.000 2.519 135 G HA2 0.577 4.494 3.960 -0.071 0.000 0.292 135 G HA3 0.577 4.494 3.960 -0.071 0.000 0.292 135 G C -2.467 172.002 174.900 -0.718 0.000 1.507 135 G CA -1.102 43.608 45.100 -0.650 0.000 0.806 135 G HN 0.554 nan 8.290 nan 0.000 0.523 136 R N 0.783 121.053 120.500 -0.383 0.000 2.518 136 R HA 0.371 4.669 4.340 -0.071 0.000 0.296 136 R C -1.056 175.168 176.300 -0.126 0.000 1.080 136 R CA -0.599 55.347 56.100 -0.256 0.000 0.922 136 R CB 1.664 31.852 30.300 -0.188 0.000 1.184 136 R HN 0.522 nan 8.270 nan 0.000 0.445 137 I N 4.926 125.432 120.570 -0.107 0.000 2.330 137 I HA 0.434 4.562 4.170 -0.071 0.000 0.289 137 I C 0.127 176.219 176.117 -0.042 0.000 1.001 137 I CA -0.565 60.703 61.300 -0.052 0.000 1.193 137 I CB 1.314 39.294 38.000 -0.035 0.000 1.345 137 I HN 0.376 nan 8.210 nan 0.000 0.461 138 I N 6.495 127.050 120.570 -0.024 0.000 2.420 138 I HA 0.278 4.406 4.170 -0.071 0.000 0.282 138 I C -0.481 175.632 176.117 -0.006 0.000 1.019 138 I CA -0.341 60.947 61.300 -0.018 0.000 1.130 138 I CB 1.001 38.991 38.000 -0.016 0.000 1.262 138 I HN 0.554 nan 8.210 nan 0.000 0.454 139 N N 6.988 125.686 118.700 -0.002 0.000 2.422 139 N HA 0.390 5.088 4.740 -0.071 0.000 0.266 139 N C -0.721 174.778 175.510 -0.019 0.000 1.007 139 N CA -0.741 52.308 53.050 -0.001 0.000 0.941 139 N CB 1.546 40.047 38.487 0.022 0.000 1.115 139 N HN 0.356 nan 8.380 nan 0.000 0.492 140 I N 2.711 123.266 120.570 -0.025 0.000 2.308 140 I HA 0.180 4.308 4.170 -0.071 0.000 0.293 140 I C 0.977 177.061 176.117 -0.055 0.000 1.078 140 I CA 0.022 61.303 61.300 -0.031 0.000 1.292 140 I CB -0.260 37.728 38.000 -0.020 0.000 1.423 140 I HN 0.626 nan 8.210 nan 0.000 0.493 141 A N 5.130 127.908 122.820 -0.070 0.000 3.513 141 A HA 0.734 5.012 4.320 -0.071 0.000 0.195 141 A C 0.588 178.111 177.584 -0.102 0.000 2.063 141 A CA 0.324 52.298 52.037 -0.106 0.000 1.375 141 A CB 0.427 19.360 19.000 -0.112 0.000 1.204 141 A HN 0.631 nan 8.150 nan 0.000 0.385 142 S N -5.211 110.415 115.700 -0.123 0.000 2.707 142 S HA 0.413 4.841 4.470 -0.071 0.000 0.270 142 S C 0.422 174.855 174.600 -0.278 0.000 1.031 142 S CA 0.640 58.752 58.200 -0.146 0.000 0.866 142 S CB 0.127 63.346 63.200 0.033 0.000 1.114 142 S HN 1.790 nan 8.310 nan 0.000 0.465 143 A N 1.036 123.528 122.820 -0.547 0.000 1.978 143 A HA -0.020 4.258 4.320 -0.071 0.000 0.220 143 A C 1.292 178.563 177.584 -0.522 0.000 1.170 143 A CA 2.092 53.656 52.037 -0.788 0.000 0.636 143 A CB -1.261 16.659 19.000 -1.799 0.000 0.810 143 A HN 0.904 nan 8.150 nan 0.000 0.448 144 H N -1.069 117.859 119.070 -0.237 0.000 2.562 144 H HA 0.128 4.640 4.556 -0.072 0.000 0.272 144 H C 1.867 177.208 175.328 0.022 0.000 1.019 144 H CA 0.166 56.226 56.048 0.020 0.000 1.160 144 H CB 0.110 30.006 29.762 0.224 0.000 1.334 144 H HN 0.514 nan 8.280 nan 0.000 0.611 145 G N -0.687 108.052 108.800 -0.102 0.000 2.887 145 G HA2 0.058 3.975 3.960 -0.071 0.000 0.211 145 G HA3 0.058 3.975 3.960 -0.071 0.000 0.211 145 G C 1.084 175.541 174.900 -0.739 0.000 1.152 145 G CA -0.049 44.856 45.100 -0.324 0.000 0.769 145 G HN 0.282 nan 8.290 nan 0.000 0.541 146 L N -0.248 120.730 121.223 -0.408 0.000 2.624 146 L HA 0.297 4.595 4.340 -0.071 0.000 0.222 146 L C 0.914 177.779 176.870 -0.007 0.000 1.046 146 L CA 0.105 54.777 54.840 -0.280 0.000 0.872 146 L CB 0.400 42.359 42.059 -0.166 0.000 1.190 146 L HN 0.131 nan 8.230 nan 0.000 0.487 147 V N -3.256 116.727 119.914 0.114 0.000 3.139 147 V HA 0.978 5.055 4.120 -0.071 0.000 0.310 147 V C -0.677 175.663 176.094 0.409 0.000 1.260 147 V CA -0.518 61.940 62.300 0.263 0.000 1.064 147 V CB 1.452 33.419 31.823 0.240 0.000 1.160 147 V HN -0.023 nan 8.190 nan 0.000 0.470 148 A N 0.212 123.262 122.820 0.383 0.000 2.530 148 A HA 1.025 5.302 4.320 -0.071 0.000 0.288 148 A C -0.422 177.394 177.584 0.387 0.000 1.172 148 A CA -0.052 52.218 52.037 0.387 0.000 0.733 148 A CB 1.656 20.768 19.000 0.187 0.000 1.320 148 A HN 2.282 nan 8.150 nan 0.000 0.419 149 S N -0.555 115.288 115.700 0.239 0.000 2.546 149 S HA 0.775 5.203 4.470 -0.071 0.000 0.274 149 S C -0.188 174.456 174.600 0.073 0.000 1.121 149 S CA -0.111 58.208 58.200 0.198 0.000 0.887 149 S CB 1.278 64.670 63.200 0.321 0.000 1.094 149 S HN 2.201 nan 8.310 nan 0.000 0.474 150 A N 2.070 124.935 122.820 0.076 0.000 2.498 150 A HA 0.532 4.810 4.320 -0.071 0.000 0.239 150 A C 0.782 178.392 177.584 0.043 0.000 1.068 150 A CA -0.129 51.941 52.037 0.054 0.000 0.766 150 A CB -0.719 18.313 19.000 0.052 0.000 1.003 150 A HN 1.294 nan 8.150 nan 0.000 0.497 151 N N -0.017 118.717 118.700 0.057 0.000 2.818 151 N HA -0.129 4.569 4.740 -0.071 0.000 0.250 151 N C -0.500 175.076 175.510 0.111 0.000 1.108 151 N CA 1.645 54.744 53.050 0.082 0.000 0.745 151 N CB -1.237 37.274 38.487 0.039 0.000 1.104 151 N HN 0.816 nan 8.380 nan 0.000 0.557 152 K N -0.701 119.751 120.400 0.086 0.000 3.365 152 K HA 0.172 4.449 4.320 -0.071 0.000 0.187 152 K C 1.088 177.722 176.600 0.058 0.000 1.062 152 K CA 0.396 56.735 56.287 0.088 0.000 0.882 152 K CB 0.532 32.958 32.500 -0.123 0.000 0.750 152 K HN 0.203 nan 8.250 nan 0.000 0.479 153 S N 0.068 115.777 115.700 0.014 0.000 2.359 153 S HA -0.231 4.196 4.470 -0.071 0.000 0.224 153 S C 2.180 176.750 174.600 -0.051 0.000 1.035 153 S CA 1.251 59.435 58.200 -0.027 0.000 1.018 153 S CB -0.175 63.003 63.200 -0.037 0.000 0.876 153 S HN 0.374 nan 8.310 nan 0.000 0.448 154 A N 0.711 123.375 122.820 -0.260 0.000 1.873 154 A HA 0.008 4.285 4.320 -0.071 0.000 0.215 154 A C 2.085 179.513 177.584 -0.261 0.000 1.186 154 A CA 1.477 53.216 52.037 -0.496 0.000 0.616 154 A CB -1.270 17.439 19.000 -0.486 0.000 0.823 154 A HN 0.621 nan 8.150 nan 0.000 0.442 155 Y N 0.659 120.874 120.300 -0.142 0.000 2.114 155 Y HA -0.206 4.303 4.550 -0.068 0.000 0.284 155 Y C 2.430 178.284 175.900 -0.076 0.000 1.143 155 Y CA 2.152 60.201 58.100 -0.086 0.000 1.135 155 Y CB -0.370 38.069 38.460 -0.035 0.000 0.980 155 Y HN 0.067 nan 8.280 nan 0.000 0.499 156 V N 0.383 120.386 119.914 0.150 0.000 2.332 156 V HA -0.356 3.722 4.120 -0.071 0.000 0.248 156 V C 2.637 178.772 176.094 0.068 0.000 1.055 156 V CA 1.852 64.239 62.300 0.146 0.000 1.038 156 V CB -1.622 30.253 31.823 0.086 0.000 0.651 156 V HN 0.579 nan 8.190 nan 0.000 0.450 157 A N -0.090 122.696 122.820 -0.058 0.000 1.902 157 A HA -0.103 4.175 4.320 -0.071 0.000 0.217 157 A C 2.427 179.944 177.584 -0.111 0.000 1.181 157 A CA 2.119 54.102 52.037 -0.089 0.000 0.623 157 A CB -0.765 18.175 19.000 -0.100 0.000 0.818 157 A HN 0.567 nan 8.150 nan 0.000 0.443 158 A N -0.258 122.428 122.820 -0.224 0.000 1.858 158 A HA -0.131 4.147 4.320 -0.071 0.000 0.216 158 A C 2.098 179.576 177.584 -0.176 0.000 1.190 158 A CA 1.778 53.668 52.037 -0.245 0.000 0.617 158 A CB -0.387 18.415 19.000 -0.331 0.000 0.827 158 A HN 0.334 nan 8.150 nan 0.000 0.443 159 K N -0.491 119.788 120.400 -0.200 0.000 2.063 159 K HA -0.185 4.093 4.320 -0.071 0.000 0.208 159 K C 1.838 178.400 176.600 -0.063 0.000 1.048 159 K CA 1.994 58.182 56.287 -0.164 0.000 0.928 159 K CB -0.755 31.638 32.500 -0.179 0.000 0.713 159 K HN 0.702 nan 8.250 nan 0.000 0.442 160 H N -0.287 118.736 119.070 -0.080 0.000 2.353 160 H HA -0.063 4.450 4.556 -0.072 0.000 0.300 160 H C 2.112 177.419 175.328 -0.035 0.000 1.090 160 H CA 1.825 57.850 56.048 -0.039 0.000 1.327 160 H CB -0.546 29.206 29.762 -0.017 0.000 1.383 160 H HN 0.392 nan 8.280 nan 0.000 0.508 161 G N -0.208 108.633 108.800 0.069 0.000 2.440 161 G HA2 -0.235 3.683 3.960 -0.071 0.000 0.218 161 G HA3 -0.235 3.683 3.960 -0.071 0.000 0.218 161 G C 1.850 176.770 174.900 0.034 0.000 1.154 161 G CA 1.209 46.324 45.100 0.026 0.000 0.767 161 G HN 0.307 nan 8.290 nan 0.000 0.552 162 V N 0.547 120.456 119.914 -0.009 0.000 2.295 162 V HA -0.193 3.884 4.120 -0.071 0.000 0.246 162 V C 3.051 179.180 176.094 0.059 0.000 1.049 162 V CA 1.602 63.916 62.300 0.024 0.000 1.024 162 V CB -0.480 31.315 31.823 -0.046 0.000 0.648 162 V HN 0.262 nan 8.190 nan 0.000 0.447 163 V N 0.943 120.851 119.914 -0.010 0.000 2.287 163 V HA -0.230 3.847 4.120 -0.071 0.000 0.248 163 V C 2.650 178.746 176.094 0.003 0.000 1.053 163 V CA 2.342 64.624 62.300 -0.031 0.000 1.027 163 V CB -1.532 30.230 31.823 -0.100 0.000 0.646 163 V HN 0.614 nan 8.190 nan 0.000 0.447 164 G N -1.061 107.756 108.800 0.029 0.000 2.418 164 G HA2 -0.319 3.599 3.960 -0.071 0.000 0.217 164 G HA3 -0.319 3.599 3.960 -0.071 0.000 0.217 164 G C 1.566 176.497 174.900 0.051 0.000 1.158 164 G CA 0.985 46.105 45.100 0.035 0.000 0.771 164 G HN 0.478 nan 8.290 nan 0.000 0.545 165 F N 2.220 122.145 119.950 -0.042 0.000 2.171 165 F HA -0.076 4.409 4.527 -0.071 0.000 0.300 165 F C 2.807 178.590 175.800 -0.030 0.000 1.090 165 F CA 1.961 59.939 58.000 -0.036 0.000 1.293 165 F CB -0.411 38.570 39.000 -0.030 0.000 1.013 165 F HN 0.107 nan 8.300 nan 0.000 0.486 166 T N 0.470 115.021 114.554 -0.006 0.000 2.746 166 T HA -0.202 4.106 4.350 -0.071 0.000 0.267 166 T C 1.893 176.500 174.700 -0.155 0.000 1.039 166 T CA 1.811 63.859 62.100 -0.087 0.000 1.142 166 T CB -0.220 68.638 68.868 -0.017 0.000 0.866 166 T HN 0.265 nan 8.240 nan 0.000 0.444 167 K N 0.643 120.974 120.400 -0.116 0.000 2.057 167 K HA -0.036 4.241 4.320 -0.071 0.000 0.207 167 K C 2.340 178.850 176.600 -0.151 0.000 1.049 167 K CA 0.959 57.181 56.287 -0.108 0.000 0.931 167 K CB -0.473 31.985 32.500 -0.070 0.000 0.714 167 K HN 0.150 nan 8.250 nan 0.000 0.440 168 V N 1.500 121.291 119.914 -0.204 0.000 2.295 168 V HA -0.258 3.819 4.120 -0.071 0.000 0.246 168 V C 2.156 178.083 176.094 -0.279 0.000 1.049 168 V CA 2.222 64.385 62.300 -0.228 0.000 1.024 168 V CB -0.836 30.831 31.823 -0.261 0.000 0.648 168 V HN 0.399 nan 8.190 nan 0.000 0.447 169 T N 0.597 114.897 114.554 -0.425 0.000 2.699 169 T HA -0.223 4.085 4.350 -0.071 0.000 0.268 169 T C 2.062 176.638 174.700 -0.206 0.000 1.036 169 T CA 1.764 63.650 62.100 -0.357 0.000 1.147 169 T CB -0.486 68.150 68.868 -0.387 0.000 0.862 169 T HN 0.591 nan 8.240 nan 0.000 0.446 170 A N 1.311 124.025 122.820 -0.176 0.000 1.877 170 A HA 0.026 4.304 4.320 -0.071 0.000 0.216 170 A C 2.342 179.863 177.584 -0.106 0.000 1.186 170 A CA 1.169 53.130 52.037 -0.125 0.000 0.620 170 A CB -0.843 18.094 19.000 -0.105 0.000 0.822 170 A HN 0.477 nan 8.150 nan 0.000 0.443 171 L N -0.790 120.369 121.223 -0.106 0.000 2.046 171 L HA -0.205 4.093 4.340 -0.071 0.000 0.208 171 L C 2.499 179.322 176.870 -0.078 0.000 1.077 171 L CA 1.702 56.492 54.840 -0.083 0.000 0.747 171 L CB -0.666 41.346 42.059 -0.078 0.000 0.896 171 L HN 0.475 nan 8.230 nan 0.000 0.432 172 E N -0.571 119.572 120.200 -0.094 0.000 2.274 172 E HA -0.139 4.169 4.350 -0.071 0.000 0.194 172 E C 1.729 178.287 176.600 -0.070 0.000 0.996 172 E CA 1.538 57.891 56.400 -0.078 0.000 0.840 172 E CB 0.093 29.741 29.700 -0.086 0.000 0.772 172 E HN 0.572 nan 8.360 nan 0.000 0.491 173 T N -2.203 112.301 114.554 -0.082 0.000 3.054 173 T HA 0.390 4.697 4.350 -0.071 0.000 0.255 173 T C 0.750 175.408 174.700 -0.070 0.000 1.035 173 T CA -0.075 61.979 62.100 -0.076 0.000 0.941 173 T CB 0.400 69.212 68.868 -0.093 0.000 1.026 173 T HN 0.071 nan 8.240 nan 0.000 0.533 174 A N 1.034 123.815 122.820 -0.065 0.000 2.573 174 A HA 0.460 4.737 4.320 -0.071 0.000 0.250 174 A C 1.817 179.374 177.584 -0.044 0.000 1.049 174 A CA 0.550 52.553 52.037 -0.055 0.000 0.767 174 A CB -1.257 17.714 19.000 -0.049 0.000 0.965 174 A HN 1.549 nan 8.150 nan 0.000 0.514 175 G N 1.630 110.405 108.800 -0.042 0.000 2.205 175 G HA2 -0.308 3.610 3.960 -0.071 0.000 0.261 175 G HA3 -0.308 3.610 3.960 -0.071 0.000 0.261 175 G C 0.599 175.483 174.900 -0.026 0.000 0.980 175 G CA 0.701 45.783 45.100 -0.029 0.000 0.632 175 G HN 0.900 nan 8.290 nan 0.000 0.533 176 Q N 0.091 119.870 119.800 -0.036 0.000 2.282 176 Q HA 0.409 4.707 4.340 -0.071 0.000 0.205 176 Q C 1.757 177.740 176.000 -0.029 0.000 0.915 176 Q CA 0.424 56.210 55.803 -0.028 0.000 0.949 176 Q CB 0.266 28.983 28.738 -0.035 0.000 1.035 176 Q HN 1.512 nan 8.270 nan 0.000 0.484 177 G N 1.470 110.249 108.800 -0.035 0.000 2.153 177 G HA2 -0.274 3.644 3.960 -0.071 0.000 0.252 177 G HA3 -0.274 3.644 3.960 -0.071 0.000 0.252 177 G C 0.013 174.817 174.900 -0.160 0.000 0.994 177 G CA 0.057 45.138 45.100 -0.032 0.000 0.698 177 G HN 0.382 nan 8.290 nan 0.000 0.521 178 I N 1.082 121.552 120.570 -0.168 0.000 2.498 178 I HA 0.588 4.716 4.170 -0.071 0.000 0.290 178 I C 0.426 176.426 176.117 -0.194 0.000 1.032 178 I CA -0.371 60.786 61.300 -0.238 0.000 1.073 178 I CB 2.358 40.256 38.000 -0.169 0.000 1.251 178 I HN 0.250 nan 8.210 nan 0.000 0.426 179 T N 2.325 116.744 114.554 -0.226 0.000 2.924 179 T HA 0.904 5.211 4.350 -0.071 0.000 0.291 179 T C -0.757 173.854 174.700 -0.148 0.000 1.045 179 T CA -0.881 61.120 62.100 -0.165 0.000 1.015 179 T CB 2.224 70.997 68.868 -0.158 0.000 1.103 179 T HN 0.727 nan 8.240 nan 0.000 0.496 180 A N 2.448 125.198 122.820 -0.117 0.000 2.402 180 A HA 0.755 5.032 4.320 -0.071 0.000 0.291 180 A C -0.822 176.716 177.584 -0.077 0.000 1.051 180 A CA -0.879 51.101 52.037 -0.096 0.000 0.716 180 A CB 0.892 19.827 19.000 -0.108 0.000 1.223 180 A HN 0.821 nan 8.150 nan 0.000 0.425 181 N N 0.173 118.838 118.700 -0.058 0.000 2.455 181 N HA 0.753 5.451 4.740 -0.071 0.000 0.278 181 N C -0.989 174.504 175.510 -0.028 0.000 1.291 181 N CA -0.427 52.598 53.050 -0.042 0.000 0.780 181 N CB 2.503 40.968 38.487 -0.037 0.000 1.520 181 N HN 0.848 nan 8.380 nan 0.000 0.486 182 A N 1.143 123.947 122.820 -0.027 0.000 2.319 182 A HA 0.616 4.893 4.320 -0.071 0.000 0.310 182 A C -0.386 177.179 177.584 -0.032 0.000 1.152 182 A CA -0.571 51.448 52.037 -0.029 0.000 0.783 182 A CB 0.332 19.309 19.000 -0.038 0.000 1.184 182 A HN 0.592 nan 8.150 nan 0.000 0.474 183 I N 1.624 122.178 120.570 -0.026 0.000 2.371 183 I HA 0.202 4.329 4.170 -0.071 0.000 0.290 183 I C -0.450 175.635 176.117 -0.053 0.000 1.028 183 I CA -0.183 61.102 61.300 -0.024 0.000 1.345 183 I CB 1.202 39.200 38.000 -0.005 0.000 1.407 183 I HN 0.569 nan 8.210 nan 0.000 0.501 184 C N 7.931 127.186 119.300 -0.076 0.000 2.317 184 C HA 0.372 4.790 4.460 -0.071 0.000 0.306 184 C C -2.207 172.693 174.990 -0.151 0.000 1.087 184 C CA -1.604 57.336 59.018 -0.129 0.000 1.529 184 C CB -0.338 27.302 27.740 -0.166 0.000 1.880 184 C HN 0.460 nan 8.230 nan 0.000 0.417 185 P HA 0.342 nan 4.420 nan 0.000 0.274 185 P C 0.448 177.619 177.300 -0.215 0.000 1.231 185 P CA 0.522 63.562 63.100 -0.100 0.000 0.790 185 P CB 0.847 32.528 31.700 -0.030 0.000 0.951 186 G N -0.090 108.652 108.800 -0.096 0.000 2.849 186 G HA2 0.255 4.172 3.960 -0.071 0.000 0.174 186 G HA3 0.255 4.172 3.960 -0.071 0.000 0.174 186 G C -1.210 173.796 174.900 0.177 0.000 1.370 186 G CA -0.727 44.342 45.100 -0.052 0.000 1.040 186 G HN 0.374 nan 8.290 nan 0.000 0.582 187 W N 0.128 121.637 121.300 0.348 0.000 2.397 187 W HA 0.434 5.074 4.660 -0.032 0.000 0.327 187 W C -0.099 176.642 176.519 0.369 0.000 1.421 187 W CA 0.001 57.542 57.345 0.326 0.000 1.288 187 W CB 0.612 30.197 29.460 0.208 0.000 1.312 187 W HN 0.028 nan 8.180 nan 0.000 0.559 188 V N 5.334 125.583 119.914 0.558 0.000 2.555 188 V HA 0.502 4.580 4.120 -0.071 0.000 0.302 188 V C 0.237 176.526 176.094 0.326 0.000 1.038 188 V CA -1.306 61.239 62.300 0.409 0.000 0.887 188 V CB 1.517 33.462 31.823 0.204 0.000 0.991 188 V HN 0.542 nan 8.190 nan 0.000 0.434 210 T N 0.326 114.878 114.554 -0.004 0.000 2.777 210 T HA 0.363 4.671 4.350 -0.071 0.000 0.266 210 T C 2.430 177.113 174.700 -0.027 0.000 1.040 210 T CA 3.444 65.534 62.100 -0.018 0.000 1.141 210 T CB -0.565 68.294 68.868 -0.016 0.000 0.868 210 T HN 1.166 nan 8.240 nan 0.000 0.444 211 A N 1.438 124.247 122.820 -0.017 0.000 1.902 211 A HA 0.347 4.624 4.320 -0.071 0.000 0.217 211 A C 2.932 180.496 177.584 -0.032 0.000 1.181 211 A CA 2.110 54.133 52.037 -0.024 0.000 0.623 211 A CB -1.096 17.899 19.000 -0.010 0.000 0.818 211 A HN 0.830 nan 8.150 nan 0.000 0.443 212 A N -0.400 122.424 122.820 0.006 0.000 1.908 212 A HA -0.075 4.203 4.320 -0.071 0.000 0.218 212 A C 2.489 180.015 177.584 -0.096 0.000 1.181 212 A CA 3.008 55.075 52.037 0.050 0.000 0.627 212 A CB -1.015 18.095 19.000 0.183 0.000 0.818 212 A HN 0.756 nan 8.150 nan 0.000 0.445 213 R N -1.342 119.103 120.500 -0.092 0.000 2.081 213 R HA -0.033 4.264 4.340 -0.071 0.000 0.235 213 R C 2.317 178.510 176.300 -0.178 0.000 1.131 213 R CA 2.627 58.639 56.100 -0.145 0.000 0.960 213 R CB -1.946 28.300 30.300 -0.091 0.000 0.856 213 R HN 0.852 nan 8.270 nan 0.000 0.436 214 E N 0.250 120.368 120.200 -0.136 0.000 2.110 214 E HA 0.129 4.437 4.350 -0.071 0.000 0.193 214 E C 2.628 179.112 176.600 -0.193 0.000 0.988 214 E CA 2.093 58.412 56.400 -0.135 0.000 0.804 214 E CB -1.188 28.458 29.700 -0.090 0.000 0.745 214 E HN 1.019 nan 8.360 nan 0.000 0.458 215 L N -0.306 120.773 121.223 -0.239 0.000 2.141 215 L HA 0.336 4.633 4.340 -0.071 0.000 0.209 215 L C 2.849 179.352 176.870 -0.612 0.000 1.094 215 L CA 1.921 56.547 54.840 -0.358 0.000 0.763 215 L CB -0.933 40.926 42.059 -0.333 0.000 0.908 215 L HN 0.491 nan 8.230 nan 0.000 0.437 216 L N -0.994 119.852 121.223 -0.628 0.000 2.375 216 L HA -0.057 4.240 4.340 -0.071 0.000 0.215 216 L C 2.901 179.505 176.870 -0.444 0.000 1.108 216 L CA 0.851 55.247 54.840 -0.740 0.000 0.830 216 L CB -0.345 41.272 42.059 -0.738 0.000 0.959 216 L HN 0.431 nan 8.230 nan 0.000 0.457 217 S N -0.014 115.497 115.700 -0.316 0.000 2.407 217 S HA -0.274 4.153 4.470 -0.071 0.000 0.235 217 S C 1.859 176.340 174.600 -0.200 0.000 1.036 217 S CA 1.617 59.688 58.200 -0.215 0.000 1.013 217 S CB -0.170 62.934 63.200 -0.160 0.000 0.820 217 S HN 0.475 nan 8.310 nan 0.000 0.476 218 E N 0.264 120.334 120.200 -0.217 0.000 2.107 218 E HA -0.103 4.205 4.350 -0.071 0.000 0.191 218 E C 1.504 177.943 176.600 -0.269 0.000 0.982 218 E CA 0.810 57.099 56.400 -0.185 0.000 0.809 218 E CB 0.177 29.800 29.700 -0.128 0.000 0.756 218 E HN 0.232 nan 8.360 nan 0.000 0.459 219 K N -0.487 119.681 120.400 -0.386 0.000 2.436 219 K HA 0.102 4.380 4.320 -0.071 0.000 0.198 219 K C 0.286 176.553 176.600 -0.554 0.000 1.174 219 K CA 0.071 55.900 56.287 -0.764 0.000 0.951 219 K CB 0.779 32.385 32.500 -1.490 0.000 1.040 219 K HN -0.015 nan 8.250 nan 0.000 0.536 220 Q N 1.781 121.421 119.800 -0.268 0.000 2.506 220 Q HA 0.186 4.484 4.340 -0.071 0.000 0.242 220 Q C -2.211 173.732 176.000 -0.095 0.000 1.060 220 Q CA -2.029 53.732 55.803 -0.070 0.000 0.826 220 Q CB 1.571 30.303 28.738 -0.010 0.000 1.169 220 Q HN -0.168 nan 8.270 nan 0.000 0.521 221 P HA -0.293 nan 4.420 nan 0.000 0.218 221 P C 1.090 178.362 177.300 -0.047 0.000 1.154 221 P CA 1.899 64.970 63.100 -0.048 0.000 0.872 221 P CB 0.192 31.884 31.700 -0.012 0.000 0.790 222 S N -0.726 114.958 115.700 -0.027 0.000 2.442 222 S HA -0.141 4.287 4.470 -0.071 0.000 0.236 222 S C 1.257 175.820 174.600 -0.062 0.000 1.007 222 S CA 0.858 59.042 58.200 -0.028 0.000 0.965 222 S CB -1.376 61.823 63.200 -0.001 0.000 0.773 222 S HN 0.135 nan 8.310 nan 0.000 0.504 223 L N -0.432 120.722 121.223 -0.115 0.000 4.040 223 L HA -0.224 4.073 4.340 -0.071 0.000 0.410 223 L C -0.437 176.333 176.870 -0.167 0.000 1.187 223 L CA 0.594 55.331 54.840 -0.171 0.000 0.956 223 L CB -2.281 39.705 42.059 -0.122 0.000 2.022 223 L HN 0.584 nan 8.230 nan 0.000 0.897 224 Q N -0.876 118.839 119.800 -0.142 0.000 2.347 224 Q HA 0.602 4.900 4.340 -0.071 0.000 0.271 224 Q C -0.632 175.338 176.000 -0.050 0.000 1.064 224 Q CA -0.792 54.978 55.803 -0.055 0.000 0.800 224 Q CB 2.034 30.784 28.738 0.020 0.000 1.304 224 Q HN 0.017 nan 8.270 nan 0.000 0.438 225 F N 0.504 120.487 119.950 0.056 0.000 2.410 225 F HA 0.209 4.701 4.527 -0.058 0.000 0.334 225 F C 0.489 176.352 175.800 0.106 0.000 1.134 225 F CA -0.456 57.608 58.000 0.107 0.000 1.227 225 F CB 0.670 39.731 39.000 0.102 0.000 1.194 225 F HN 0.191 nan 8.300 nan 0.000 0.571 226 V N 1.191 121.316 119.914 0.352 0.000 2.686 226 V HA 0.357 4.435 4.120 -0.071 0.000 0.295 226 V C 0.187 176.403 176.094 0.203 0.000 1.057 226 V CA -0.546 61.887 62.300 0.221 0.000 1.012 226 V CB 1.569 33.504 31.823 0.187 0.000 1.006 226 V HN 0.891 nan 8.190 nan 0.000 0.477 227 T N 1.756 116.390 114.554 0.133 0.000 2.940 227 T HA 0.461 4.769 4.350 -0.071 0.000 0.288 227 T C -2.158 172.586 174.700 0.073 0.000 1.033 227 T CA -2.140 60.019 62.100 0.098 0.000 1.033 227 T CB 2.055 70.969 68.868 0.076 0.000 1.079 227 T HN 0.352 nan 8.240 nan 0.000 0.496 228 P HA -0.028 nan 4.420 nan 0.000 0.218 228 P C 1.341 178.664 177.300 0.040 0.000 1.149 228 P CA 0.802 63.929 63.100 0.045 0.000 0.817 228 P CB 0.195 31.916 31.700 0.035 0.000 0.785 229 E N -0.352 119.872 120.200 0.040 0.000 2.072 229 E HA -0.222 4.085 4.350 -0.071 0.000 0.191 229 E C 1.977 178.600 176.600 0.038 0.000 0.985 229 E CA 1.025 57.447 56.400 0.036 0.000 0.801 229 E CB -0.154 29.568 29.700 0.036 0.000 0.750 229 E HN 0.279 nan 8.360 nan 0.000 0.452 230 Q N 0.083 119.910 119.800 0.044 0.000 2.079 230 Q HA -0.131 4.167 4.340 -0.071 0.000 0.200 230 Q C 2.373 178.399 176.000 0.043 0.000 0.974 230 Q CA 1.205 57.033 55.803 0.043 0.000 0.840 230 Q CB -0.022 28.747 28.738 0.051 0.000 0.898 230 Q HN 0.344 nan 8.270 nan 0.000 0.430 231 L N -0.256 120.994 121.223 0.045 0.000 2.141 231 L HA -0.100 4.198 4.340 -0.071 0.000 0.209 231 L C 2.342 179.236 176.870 0.039 0.000 1.094 231 L CA 0.984 55.848 54.840 0.041 0.000 0.763 231 L CB -0.693 41.389 42.059 0.038 0.000 0.908 231 L HN 0.346 nan 8.230 nan 0.000 0.437 232 G N -0.229 108.592 108.800 0.035 0.000 2.408 232 G HA2 -0.170 3.747 3.960 -0.071 0.000 0.217 232 G HA3 -0.170 3.747 3.960 -0.071 0.000 0.217 232 G C 1.591 176.514 174.900 0.038 0.000 1.150 232 G CA 0.680 45.797 45.100 0.029 0.000 0.776 232 G HN 0.473 nan 8.290 nan 0.000 0.542 233 G N 0.069 108.895 108.800 0.044 0.000 2.422 233 G HA2 -0.080 3.838 3.960 -0.071 0.000 0.218 233 G HA3 -0.080 3.838 3.960 -0.071 0.000 0.218 233 G C 1.795 176.752 174.900 0.094 0.000 1.140 233 G CA 1.634 46.768 45.100 0.058 0.000 0.775 233 G HN 0.379 nan 8.290 nan 0.000 0.545 234 T N 1.518 116.123 114.554 0.086 0.000 2.777 234 T HA 0.085 4.392 4.350 -0.071 0.000 0.266 234 T C 2.826 177.613 174.700 0.144 0.000 1.040 234 T CA 1.283 63.459 62.100 0.126 0.000 1.141 234 T CB -0.263 68.655 68.868 0.083 0.000 0.868 234 T HN 0.344 nan 8.240 nan 0.000 0.444 235 A N 1.044 123.914 122.820 0.082 0.000 1.902 235 A HA -0.027 4.251 4.320 -0.071 0.000 0.217 235 A C 2.564 180.180 177.584 0.053 0.000 1.181 235 A CA 1.170 53.239 52.037 0.053 0.000 0.623 235 A CB -1.010 18.007 19.000 0.029 0.000 0.818 235 A HN 0.341 nan 8.150 nan 0.000 0.443 236 V N -0.984 118.972 119.914 0.070 0.000 2.343 236 V HA -0.251 3.827 4.120 -0.071 0.000 0.247 236 V C 2.274 178.423 176.094 0.092 0.000 1.051 236 V CA 2.187 64.527 62.300 0.066 0.000 1.036 236 V CB -0.944 30.918 31.823 0.065 0.000 0.654 236 V HN 0.659 nan 8.190 nan 0.000 0.451 237 F N 0.600 120.556 119.950 0.011 0.000 2.075 237 F HA -0.167 4.318 4.527 -0.070 0.000 0.297 237 F C 2.042 177.852 175.800 0.016 0.000 1.113 237 F CA 1.667 59.675 58.000 0.013 0.000 1.218 237 F CB -0.476 38.529 39.000 0.008 0.000 0.984 237 F HN 0.032 nan 8.300 nan 0.000 0.472 238 L N 0.015 121.112 121.223 -0.211 0.000 2.187 238 L HA -0.188 4.110 4.340 -0.071 0.000 0.213 238 L C 2.561 179.295 176.870 -0.226 0.000 1.100 238 L CA 1.109 55.769 54.840 -0.300 0.000 0.765 238 L CB -1.025 40.982 42.059 -0.088 0.000 0.904 238 L HN 0.309 nan 8.230 nan 0.000 0.437 239 A N -0.633 122.119 122.820 -0.114 0.000 2.169 239 A HA 0.021 4.298 4.320 -0.071 0.000 0.212 239 A C 1.452 179.041 177.584 0.008 0.000 1.153 239 A CA 0.526 52.550 52.037 -0.020 0.000 0.756 239 A CB -0.278 18.743 19.000 0.034 0.000 0.813 239 A HN 0.441 nan 8.150 nan 0.000 0.471 240 S N -0.127 115.518 115.700 -0.092 0.000 2.608 240 S HA 0.128 4.556 4.470 -0.071 0.000 0.261 240 S C 0.276 174.839 174.600 -0.062 0.000 1.314 240 S CA 0.030 58.193 58.200 -0.061 0.000 0.992 240 S CB 0.568 63.729 63.200 -0.065 0.000 0.935 240 S HN 0.294 nan 8.310 nan 0.000 0.564 241 D N 1.045 121.438 120.400 -0.012 0.000 2.269 241 D HA 0.044 4.641 4.640 -0.071 0.000 0.208 241 D C 2.045 178.329 176.300 -0.027 0.000 0.963 241 D CA 1.301 55.306 54.000 0.007 0.000 0.864 241 D CB -0.684 40.126 40.800 0.017 0.000 0.936 241 D HN 0.708 nan 8.370 nan 0.000 0.505 242 A N 0.797 123.591 122.820 -0.042 0.000 2.070 242 A HA 0.039 4.317 4.320 -0.071 0.000 0.220 242 A C 2.027 179.553 177.584 -0.098 0.000 1.159 242 A CA 1.487 53.519 52.037 -0.007 0.000 0.656 242 A CB -0.174 18.900 19.000 0.124 0.000 0.800 242 A HN 0.195 nan 8.150 nan 0.000 0.453 243 A N -0.913 121.737 122.820 -0.283 0.000 2.415 243 A HA 0.603 4.881 4.320 -0.071 0.000 0.248 243 A C 1.870 179.352 177.584 -0.170 0.000 1.299 243 A CA 0.856 52.690 52.037 -0.338 0.000 0.899 243 A CB -0.621 17.974 19.000 -0.675 0.000 0.997 243 A HN 0.802 nan 8.150 nan 0.000 0.506 244 A N -0.590 122.175 122.820 -0.093 0.000 1.978 244 A HA -0.164 4.114 4.320 -0.071 0.000 0.220 244 A C 1.802 179.352 177.584 -0.057 0.000 1.170 244 A CA 1.465 53.470 52.037 -0.054 0.000 0.636 244 A CB -0.156 18.840 19.000 -0.008 0.000 0.810 244 A HN 0.402 nan 8.150 nan 0.000 0.448 245 Q N -0.816 118.957 119.800 -0.045 0.000 2.220 245 Q HA 0.347 4.644 4.340 -0.071 0.000 0.205 245 Q C -0.394 175.586 176.000 -0.034 0.000 0.865 245 Q CA 0.128 55.911 55.803 -0.033 0.000 0.960 245 Q CB 0.265 28.994 28.738 -0.014 0.000 1.097 245 Q HN 0.678 nan 8.270 nan 0.000 0.493 246 I N 0.919 121.458 120.570 -0.052 0.000 2.291 246 I HA 0.223 4.350 4.170 -0.071 0.000 0.290 246 I C 0.024 176.105 176.117 -0.060 0.000 1.050 246 I CA -0.026 61.251 61.300 -0.039 0.000 1.245 246 I CB 1.230 39.210 38.000 -0.033 0.000 1.405 246 I HN -0.224 nan 8.210 nan 0.000 0.478 247 T N 3.516 118.040 114.554 -0.050 0.000 2.932 247 T HA 0.522 4.830 4.350 -0.071 0.000 0.318 247 T C 0.330 174.996 174.700 -0.056 0.000 1.265 247 T CA 0.239 62.300 62.100 -0.064 0.000 1.036 247 T CB 1.514 70.337 68.868 -0.077 0.000 1.209 247 T HN 0.891 nan 8.240 nan 0.000 0.484 248 G N 2.056 110.816 108.800 -0.066 0.000 2.221 248 G HA2 -0.165 3.753 3.960 -0.071 0.000 0.265 248 G HA3 -0.165 3.753 3.960 -0.071 0.000 0.265 248 G C 0.209 175.080 174.900 -0.048 0.000 1.041 248 G CA 0.889 45.950 45.100 -0.065 0.000 0.807 248 G HN 0.996 nan 8.290 nan 0.000 0.502 249 T N -1.123 113.407 114.554 -0.040 0.000 2.831 249 T HA 0.823 5.131 4.350 -0.071 0.000 0.287 249 T C 0.228 174.910 174.700 -0.029 0.000 1.070 249 T CA 0.692 62.775 62.100 -0.030 0.000 1.010 249 T CB 1.690 70.549 68.868 -0.016 0.000 1.264 249 T HN 1.050 nan 8.240 nan 0.000 0.532 250 T N -0.534 114.003 114.554 -0.028 0.000 2.885 250 T HA 0.739 5.047 4.350 -0.071 0.000 0.285 250 T C -1.044 173.645 174.700 -0.018 0.000 1.019 250 T CA -0.654 61.425 62.100 -0.034 0.000 1.010 250 T CB 1.352 70.185 68.868 -0.060 0.000 1.022 250 T HN 0.352 nan 8.240 nan 0.000 0.466 251 V N 2.833 122.739 119.914 -0.013 0.000 2.350 251 V HA 0.430 4.508 4.120 -0.071 0.000 0.285 251 V C 0.087 176.169 176.094 -0.021 0.000 1.014 251 V CA -0.735 61.568 62.300 0.004 0.000 0.831 251 V CB 1.424 33.272 31.823 0.040 0.000 1.000 251 V HN 1.094 nan 8.190 nan 0.000 0.433 252 S N 4.002 119.684 115.700 -0.030 0.000 2.489 252 S HA 0.456 4.883 4.470 -0.071 0.000 0.277 252 S C 0.019 174.605 174.600 -0.024 0.000 1.230 252 S CA -0.402 57.768 58.200 -0.050 0.000 1.053 252 S CB 1.316 64.483 63.200 -0.056 0.000 0.955 252 S HN 0.483 nan 8.310 nan 0.000 0.488 253 V N 4.117 124.016 119.914 -0.026 0.000 2.260 253 V HA 0.277 4.355 4.120 -0.071 0.000 0.263 253 V C -0.321 175.787 176.094 0.023 0.000 1.036 253 V CA -0.611 61.694 62.300 0.008 0.000 0.874 253 V CB 0.412 32.245 31.823 0.017 0.000 1.116 253 V HN 0.968 nan 8.190 nan 0.000 0.454 254 D N 1.018 121.447 120.400 0.048 0.000 2.556 254 D HA 0.211 4.809 4.640 -0.071 0.000 0.237 254 D C 1.357 177.776 176.300 0.199 0.000 1.296 254 D CA 0.291 54.364 54.000 0.121 0.000 0.807 254 D CB 0.484 41.321 40.800 0.062 0.000 1.084 254 D HN 0.557 nan 8.370 nan 0.000 0.510 255 G N 0.203 109.078 108.800 0.126 0.000 2.203 255 G HA2 -0.034 3.884 3.960 -0.071 0.000 0.263 255 G HA3 -0.034 3.884 3.960 -0.071 0.000 0.263 255 G C 1.239 176.200 174.900 0.103 0.000 1.012 255 G CA 0.684 45.845 45.100 0.102 0.000 0.749 255 G HN 1.479 nan 8.290 nan 0.000 0.512 256 G N -2.153 106.719 108.800 0.120 0.000 2.176 256 G HA2 -0.303 3.615 3.960 -0.071 0.000 0.232 256 G HA3 -0.303 3.615 3.960 -0.071 0.000 0.232 256 G C 1.297 176.307 174.900 0.183 0.000 0.986 256 G CA 0.980 46.147 45.100 0.112 0.000 0.643 256 G HN 1.270 nan 8.290 nan 0.000 0.522 257 W N 2.461 123.767 121.300 0.010 0.000 2.290 257 W HA -0.256 4.375 4.660 -0.048 0.000 0.328 257 W C 2.288 178.811 176.519 0.006 0.000 1.272 257 W CA 3.761 61.115 57.345 0.014 0.000 1.262 257 W CB -1.179 28.287 29.460 0.010 0.000 1.151 257 W HN 0.673 nan 8.180 nan 0.000 0.473 258 T N -1.510 113.263 114.554 0.365 0.000 3.113 258 T HA 0.306 4.613 4.350 -0.071 0.000 0.256 258 T C 1.844 176.626 174.700 0.136 0.000 1.131 258 T CA 0.862 63.093 62.100 0.219 0.000 1.074 258 T CB -0.429 68.473 68.868 0.058 0.000 0.944 258 T HN 0.124 nan 8.240 nan 0.000 0.516 259 A N 2.129 125.020 122.820 0.118 0.000 2.066 259 A HA 0.173 4.451 4.320 -0.071 0.000 0.218 259 A C 1.525 179.148 177.584 0.066 0.000 1.157 259 A CA 0.189 52.270 52.037 0.074 0.000 0.670 259 A CB -0.343 18.692 19.000 0.059 0.000 0.804 259 A HN 0.786 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.548 120.500 0.079 0.000 2.786 260 R HA 0.000 4.298 4.340 -0.071 0.000 0.208 260 R CA 0.000 56.134 56.100 0.056 0.000 0.921 260 R CB 0.000 30.320 30.300 0.033 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535