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 2uzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.100 55.300 -0.333 0.000 0.988 1 M CB 0.000 32.054 32.600 -0.910 0.000 1.302 2 E N 1.001 121.154 120.200 -0.078 0.000 2.482 2 E HA -0.027 4.346 4.350 0.038 0.000 0.196 2 E C 0.005 176.532 176.600 -0.122 0.000 1.047 2 E CA 1.197 57.553 56.400 -0.075 0.000 0.869 2 E CB -0.673 28.988 29.700 -0.064 0.000 0.836 2 E HN 0.800 nan 8.360 nan 0.000 0.520 3 N N 0.202 118.783 118.700 -0.199 0.000 2.434 3 N HA 0.113 4.876 4.740 0.038 0.000 0.196 3 N C -1.004 174.049 175.510 -0.762 0.000 1.183 3 N CA 0.274 53.059 53.050 -0.442 0.000 0.849 3 N CB -0.113 38.057 38.487 -0.528 0.000 0.992 3 N HN 0.043 nan 8.380 nan 0.000 0.460 4 F N -0.188 119.692 119.950 -0.116 0.000 2.569 4 F HA 0.387 4.937 4.527 0.039 0.000 0.312 4 F C -0.110 175.625 175.800 -0.109 0.000 1.109 4 F CA -1.192 56.742 58.000 -0.109 0.000 0.919 4 F CB 1.920 40.843 39.000 -0.129 0.000 1.211 4 F HN -0.267 nan 8.300 nan 0.000 0.446 5 Q N 3.071 122.917 119.800 0.076 0.000 2.316 5 Q HA 0.421 4.783 4.340 0.038 0.000 0.264 5 Q C -1.183 174.830 176.000 0.021 0.000 0.987 5 Q CA -0.661 55.152 55.803 0.016 0.000 0.852 5 Q CB 1.411 30.143 28.738 -0.010 0.000 1.287 5 Q HN 0.506 nan 8.270 nan 0.000 0.448 6 K N 2.629 123.013 120.400 -0.027 0.000 2.276 6 K HA 0.218 4.560 4.320 0.038 0.000 0.283 6 K C 0.076 176.690 176.600 0.024 0.000 1.044 6 K CA -0.283 55.986 56.287 -0.029 0.000 0.944 6 K CB 1.251 33.636 32.500 -0.192 0.000 1.012 6 K HN 0.479 nan 8.250 nan 0.000 0.472 7 V N 1.663 121.611 119.914 0.057 0.000 2.690 7 V HA 0.061 4.204 4.120 0.038 0.000 0.240 7 V C 0.415 176.559 176.094 0.083 0.000 1.078 7 V CA 0.768 63.092 62.300 0.040 0.000 1.102 7 V CB 0.088 31.903 31.823 -0.014 0.000 0.800 7 V HN 0.810 nan 8.190 nan 0.000 0.479 8 E N -0.379 119.906 120.200 0.142 0.000 2.401 8 E HA 0.300 4.673 4.350 0.038 0.000 0.280 8 E C -1.421 175.288 176.600 0.182 0.000 1.039 8 E CA -0.699 55.785 56.400 0.139 0.000 0.814 8 E CB 2.193 31.942 29.700 0.083 0.000 1.275 8 E HN 0.187 nan 8.360 nan 0.000 0.448 9 K N 4.029 124.468 120.400 0.066 0.000 2.262 9 K HA 0.293 4.636 4.320 0.038 0.000 0.282 9 K C 0.562 177.097 176.600 -0.109 0.000 1.066 9 K CA -0.180 55.991 56.287 -0.192 0.000 0.901 9 K CB 0.355 32.689 32.500 -0.276 0.000 1.089 9 K HN 0.479 nan 8.250 nan 0.000 0.476 10 I N 2.618 123.133 120.570 -0.092 0.000 3.564 10 I HA 0.166 4.358 4.170 0.038 0.000 0.294 10 I C 0.961 177.047 176.117 -0.051 0.000 1.289 10 I CA 0.097 61.392 61.300 -0.009 0.000 1.325 10 I CB -0.490 37.549 38.000 0.065 0.000 1.039 10 I HN 0.876 nan 8.210 nan 0.000 0.474 11 G N 1.179 109.910 108.800 -0.115 0.000 2.361 11 G HA2 -0.015 3.968 3.960 0.038 0.000 0.331 11 G HA3 -0.015 3.968 3.960 0.038 0.000 0.331 11 G C -1.394 173.431 174.900 -0.124 0.000 1.324 11 G CA -0.765 44.274 45.100 -0.102 0.000 0.984 11 G HN 0.055 nan 8.290 nan 0.000 0.586 12 E N 0.245 120.388 120.200 -0.095 0.000 2.331 12 E HA 0.514 4.887 4.350 0.038 0.000 0.243 12 E C 0.735 177.299 176.600 -0.059 0.000 0.925 12 E CA -0.003 56.353 56.400 -0.073 0.000 0.760 12 E CB 0.818 30.464 29.700 -0.091 0.000 1.254 12 E HN 0.916 nan 8.360 nan 0.000 0.419 13 G N 1.435 110.213 108.800 -0.038 0.000 2.508 13 G HA2 0.028 4.011 3.960 0.038 0.000 0.278 13 G HA3 0.028 4.011 3.960 0.038 0.000 0.278 13 G C 0.927 175.768 174.900 -0.097 0.000 1.389 13 G CA -0.048 45.023 45.100 -0.049 0.000 1.050 13 G HN 0.400 nan 8.290 nan 0.000 0.522 14 T N -0.468 113.965 114.554 -0.203 0.000 2.788 14 T HA -0.112 4.260 4.350 0.038 0.000 0.268 14 T C 1.059 175.457 174.700 -0.503 0.000 1.044 14 T CA 1.498 63.342 62.100 -0.427 0.000 1.139 14 T CB -0.317 68.139 68.868 -0.687 0.000 0.867 14 T HN 0.400 nan 8.240 nan 0.000 0.454 15 Y N 1.347 121.599 120.300 -0.079 0.000 2.801 15 Y HA 0.495 5.068 4.550 0.038 0.000 0.340 15 Y C 1.420 177.211 175.900 -0.181 0.000 1.088 15 Y CA -0.310 57.687 58.100 -0.172 0.000 1.444 15 Y CB -0.432 37.914 38.460 -0.190 0.000 1.251 15 Y HN 0.346 nan 8.280 nan 0.000 0.522 16 G N -0.321 108.450 108.800 -0.048 0.000 2.482 16 G HA2 -0.160 3.823 3.960 0.038 0.000 0.214 16 G HA3 -0.160 3.823 3.960 0.038 0.000 0.214 16 G C -1.369 173.569 174.900 0.063 0.000 1.271 16 G CA -0.539 44.544 45.100 -0.028 0.000 0.944 16 G HN 0.244 nan 8.290 nan 0.000 0.568 17 V N 0.300 120.261 119.914 0.078 0.000 2.435 17 V HA 0.659 4.801 4.120 0.038 0.000 0.290 17 V C 0.208 176.296 176.094 -0.009 0.000 1.030 17 V CA -0.386 61.926 62.300 0.021 0.000 0.881 17 V CB 1.436 33.288 31.823 0.048 0.000 0.983 17 V HN 1.173 nan 8.190 nan 0.000 0.445 18 V N 7.813 127.654 119.914 -0.121 0.000 2.370 18 V HA 0.483 4.625 4.120 0.038 0.000 0.283 18 V C -0.899 175.064 176.094 -0.219 0.000 1.023 18 V CA -0.643 61.630 62.300 -0.044 0.000 0.857 18 V CB 1.037 32.867 31.823 0.012 0.000 0.985 18 V HN 0.796 nan 8.190 nan 0.000 0.443 19 Y N 2.474 122.824 120.300 0.083 0.000 2.360 19 Y HA 0.433 5.008 4.550 0.041 0.000 0.337 19 Y C 0.516 176.456 175.900 0.065 0.000 1.039 19 Y CA -0.850 57.290 58.100 0.067 0.000 1.109 19 Y CB 1.437 39.928 38.460 0.050 0.000 1.201 19 Y HN 0.513 nan 8.280 nan 0.000 0.458 20 K N 2.493 123.007 120.400 0.189 0.000 2.379 20 K HA 0.610 4.952 4.320 0.038 0.000 0.284 20 K C -0.905 175.710 176.600 0.025 0.000 1.044 20 K CA -0.014 56.290 56.287 0.028 0.000 0.974 20 K CB 0.146 32.586 32.500 -0.100 0.000 0.962 20 K HN 0.832 nan 8.250 nan 0.000 0.474 21 A N 4.584 127.392 122.820 -0.020 0.000 2.454 21 A HA 0.497 4.840 4.320 0.038 0.000 0.302 21 A C -1.221 176.391 177.584 0.048 0.000 1.079 21 A CA -0.910 51.150 52.037 0.039 0.000 0.731 21 A CB 1.418 20.458 19.000 0.066 0.000 1.299 21 A HN 0.843 nan 8.150 nan 0.000 0.413 22 R N 1.870 122.422 120.500 0.086 0.000 2.310 22 R HA 0.190 4.552 4.340 0.038 0.000 0.324 22 R C -0.591 175.778 176.300 0.114 0.000 0.955 22 R CA -0.621 55.523 56.100 0.073 0.000 0.830 22 R CB 0.608 30.910 30.300 0.004 0.000 1.154 22 R HN 0.846 nan 8.270 nan 0.000 0.458 23 N N 3.518 122.287 118.700 0.115 0.000 2.394 23 N HA -0.115 4.647 4.740 0.038 0.000 0.277 23 N C 0.751 176.124 175.510 -0.230 0.000 1.346 23 N CA 0.741 53.645 53.050 -0.242 0.000 0.910 23 N CB 1.082 39.475 38.487 -0.155 0.000 1.201 23 N HN 0.769 nan 8.380 nan 0.000 0.488 24 K N 3.698 123.926 120.400 -0.286 0.000 2.520 24 K HA -0.118 4.224 4.320 0.038 0.000 0.197 24 K C 1.737 178.248 176.600 -0.148 0.000 1.043 24 K CA 1.288 57.472 56.287 -0.172 0.000 0.944 24 K CB -0.246 32.157 32.500 -0.161 0.000 0.770 24 K HN 0.651 nan 8.250 nan 0.000 0.480 25 L N -2.079 119.037 121.223 -0.178 0.000 2.541 25 L HA 0.096 4.458 4.340 0.038 0.000 0.187 25 L C 2.727 179.541 176.870 -0.094 0.000 1.098 25 L CA 0.657 55.420 54.840 -0.128 0.000 0.846 25 L CB -0.221 41.753 42.059 -0.141 0.000 1.151 25 L HN 0.133 nan 8.230 nan 0.000 0.492 26 T N -0.338 114.156 114.554 -0.099 0.000 2.788 26 T HA -0.033 4.339 4.350 0.038 0.000 0.268 26 T C 1.476 176.154 174.700 -0.036 0.000 1.044 26 T CA 1.720 63.786 62.100 -0.056 0.000 1.139 26 T CB -0.315 68.529 68.868 -0.039 0.000 0.867 26 T HN 0.651 nan 8.240 nan 0.000 0.454 27 G N 1.026 109.802 108.800 -0.040 0.000 2.213 27 G HA2 -0.220 3.762 3.960 0.038 0.000 0.236 27 G HA3 -0.220 3.762 3.960 0.038 0.000 0.236 27 G C 0.015 174.914 174.900 -0.002 0.000 0.991 27 G CA 0.164 45.251 45.100 -0.022 0.000 0.629 27 G HN 0.572 nan 8.290 nan 0.000 0.517 28 E N 0.652 120.859 120.200 0.012 0.000 2.414 28 E HA 0.363 4.735 4.350 0.038 0.000 0.263 28 E C 0.088 176.721 176.600 0.054 0.000 1.000 28 E CA -0.128 56.297 56.400 0.043 0.000 0.914 28 E CB 0.705 30.443 29.700 0.063 0.000 0.948 28 E HN 0.133 nan 8.360 nan 0.000 0.444 29 V N 5.622 125.556 119.914 0.033 0.000 2.439 29 V HA 0.334 4.476 4.120 0.038 0.000 0.282 29 V C 0.171 176.283 176.094 0.030 0.000 1.039 29 V CA -0.266 62.010 62.300 -0.039 0.000 0.913 29 V CB 1.213 32.936 31.823 -0.167 0.000 0.983 29 V HN 0.551 nan 8.190 nan 0.000 0.460 30 V N 2.219 122.147 119.914 0.023 0.000 3.181 30 V HA 1.011 5.154 4.120 0.038 0.000 0.308 30 V C -0.375 175.815 176.094 0.161 0.000 1.214 30 V CA -1.004 61.380 62.300 0.139 0.000 1.053 30 V CB 2.016 33.904 31.823 0.108 0.000 1.069 30 V HN 1.034 nan 8.190 nan 0.000 0.441 31 A N 2.172 125.152 122.820 0.266 0.000 2.260 31 A HA 0.788 5.131 4.320 0.038 0.000 0.314 31 A C -0.645 177.049 177.584 0.182 0.000 1.257 31 A CA -0.550 51.653 52.037 0.277 0.000 0.871 31 A CB 0.670 19.864 19.000 0.324 0.000 1.166 31 A HN 1.060 nan 8.150 nan 0.000 0.522 32 L N 3.092 124.389 121.223 0.124 0.000 2.262 32 L HA 0.375 4.738 4.340 0.038 0.000 0.288 32 L C -0.076 176.926 176.870 0.220 0.000 1.035 32 L CA -0.312 54.567 54.840 0.066 0.000 0.820 32 L CB 1.154 43.177 42.059 -0.059 0.000 1.204 32 L HN 0.730 nan 8.230 nan 0.000 0.424 33 K N 5.734 126.273 120.400 0.233 0.000 2.292 33 K HA 0.187 4.530 4.320 0.038 0.000 0.270 33 K C -0.311 176.376 176.600 0.144 0.000 1.062 33 K CA -0.516 55.902 56.287 0.219 0.000 0.916 33 K CB 0.871 33.541 32.500 0.284 0.000 1.166 33 K HN 0.422 nan 8.250 nan 0.000 0.458 34 K N 6.027 126.497 120.400 0.116 0.000 2.349 34 K HA 0.110 4.452 4.320 0.038 0.000 0.288 34 K C -0.056 176.428 176.600 -0.192 0.000 1.058 34 K CA -0.501 55.680 56.287 -0.176 0.000 0.953 34 K CB 0.507 32.904 32.500 -0.173 0.000 0.997 34 K HN 0.476 nan 8.250 nan 0.000 0.477 35 I N 3.579 123.975 120.570 -0.291 0.000 2.496 35 I HA 0.054 4.247 4.170 0.038 0.000 0.285 35 I C 0.967 176.875 176.117 -0.348 0.000 1.080 35 I CA 0.305 61.407 61.300 -0.329 0.000 1.404 35 I CB 0.645 38.377 38.000 -0.447 0.000 1.403 35 I HN 0.672 nan 8.210 nan 0.000 0.539 36 R N 5.831 126.108 120.500 -0.371 0.000 2.229 36 R HA 0.814 5.176 4.340 0.038 0.000 0.332 36 R C -0.563 175.536 176.300 -0.334 0.000 0.989 36 R CA -0.247 55.596 56.100 -0.429 0.000 0.842 36 R CB 0.709 30.573 30.300 -0.726 0.000 1.119 36 R HN 0.754 nan 8.270 nan 0.000 0.456 45 P HA 0.347 nan 4.420 nan 0.000 0.276 45 P C 1.102 178.391 177.300 -0.019 0.000 1.235 45 P CA 0.851 63.956 63.100 0.008 0.000 0.772 45 P CB 1.473 33.187 31.700 0.024 0.000 0.871 46 S N 1.136 116.834 115.700 -0.005 0.000 2.374 46 S HA -0.218 4.274 4.470 0.038 0.000 0.227 46 S C 1.753 176.335 174.600 -0.031 0.000 1.037 46 S CA 1.934 60.127 58.200 -0.011 0.000 1.024 46 S CB -1.592 61.614 63.200 0.009 0.000 0.861 46 S HN 0.502 nan 8.310 nan 0.000 0.456 47 T N 2.653 117.191 114.554 -0.027 0.000 2.685 47 T HA -0.093 4.279 4.350 0.038 0.000 0.268 47 T C 2.134 176.785 174.700 -0.081 0.000 1.034 47 T CA 1.740 63.816 62.100 -0.041 0.000 1.149 47 T CB -0.853 67.999 68.868 -0.026 0.000 0.860 47 T HN 0.674 nan 8.240 nan 0.000 0.449 48 A N 1.087 123.850 122.820 -0.094 0.000 1.929 48 A HA 0.019 4.361 4.320 0.038 0.000 0.216 48 A C 2.209 179.666 177.584 -0.211 0.000 1.176 48 A CA 0.867 52.790 52.037 -0.191 0.000 0.628 48 A CB -0.465 18.470 19.000 -0.108 0.000 0.816 48 A HN 0.427 nan 8.150 nan 0.000 0.444 49 I N 0.128 120.617 120.570 -0.136 0.000 2.179 49 I HA -0.236 3.956 4.170 0.038 0.000 0.242 49 I C 2.537 178.595 176.117 -0.099 0.000 1.088 49 I CA 1.522 62.747 61.300 -0.125 0.000 1.357 49 I CB -1.440 36.488 38.000 -0.120 0.000 1.051 49 I HN 0.383 nan 8.210 nan 0.000 0.409 50 R N 0.673 121.126 120.500 -0.078 0.000 2.091 50 R HA -0.226 4.136 4.340 0.038 0.000 0.238 50 R C 2.202 178.453 176.300 -0.081 0.000 1.136 50 R CA 1.662 57.725 56.100 -0.061 0.000 0.959 50 R CB -0.395 29.878 30.300 -0.044 0.000 0.856 50 R HN 0.324 nan 8.270 nan 0.000 0.437 51 E N 0.990 121.120 120.200 -0.118 0.000 2.107 51 E HA -0.111 4.261 4.350 0.038 0.000 0.191 51 E C 1.772 178.276 176.600 -0.160 0.000 0.982 51 E CA 0.878 57.197 56.400 -0.134 0.000 0.809 51 E CB 0.016 29.616 29.700 -0.166 0.000 0.756 51 E HN 0.099 nan 8.360 nan 0.000 0.459 52 I N 0.602 121.045 120.570 -0.211 0.000 2.252 52 I HA -0.165 4.028 4.170 0.038 0.000 0.245 52 I C 2.055 178.110 176.117 -0.105 0.000 1.102 52 I CA 1.141 62.323 61.300 -0.196 0.000 1.385 52 I CB -1.125 36.734 38.000 -0.236 0.000 1.064 52 I HN 0.082 nan 8.210 nan 0.000 0.414 53 S N 0.753 116.403 115.700 -0.083 0.000 2.423 53 S HA -0.101 4.392 4.470 0.038 0.000 0.231 53 S C 1.888 176.463 174.600 -0.040 0.000 1.014 53 S CA 0.662 58.832 58.200 -0.050 0.000 0.965 53 S CB -0.198 62.981 63.200 -0.034 0.000 0.785 53 S HN 0.233 nan 8.310 nan 0.000 0.495 54 L N 1.346 122.541 121.223 -0.047 0.000 2.201 54 L HA 0.146 4.509 4.340 0.038 0.000 0.212 54 L C 1.802 178.652 176.870 -0.032 0.000 1.105 54 L CA 1.303 56.121 54.840 -0.036 0.000 0.775 54 L CB -0.930 41.106 42.059 -0.037 0.000 0.913 54 L HN 0.325 nan 8.230 nan 0.000 0.440 55 L N -1.330 119.873 121.223 -0.033 0.000 2.395 55 L HA -0.132 4.231 4.340 0.038 0.000 0.218 55 L C 2.279 179.156 176.870 0.012 0.000 1.130 55 L CA 0.504 55.342 54.840 -0.004 0.000 0.826 55 L CB -0.348 41.715 42.059 0.006 0.000 0.941 55 L HN 0.207 nan 8.230 nan 0.000 0.451 56 K N 0.213 120.607 120.400 -0.010 0.000 2.288 56 K HA -0.104 4.239 4.320 0.038 0.000 0.201 56 K C 1.403 178.005 176.600 0.003 0.000 1.048 56 K CA 0.762 57.043 56.287 -0.011 0.000 0.956 56 K CB 0.318 32.802 32.500 -0.027 0.000 0.746 56 K HN 0.292 nan 8.250 nan 0.000 0.461 57 E N 0.233 120.433 120.200 0.000 0.000 2.474 57 E HA -0.029 4.344 4.350 0.038 0.000 0.194 57 E C -0.178 176.436 176.600 0.023 0.000 1.041 57 E CA 0.029 56.432 56.400 0.006 0.000 0.874 57 E CB 0.162 29.860 29.700 -0.002 0.000 0.914 57 E HN 0.076 nan 8.360 nan 0.000 0.498 58 L N 2.436 123.680 121.223 0.035 0.000 2.369 58 L HA 0.131 4.494 4.340 0.038 0.000 0.279 58 L C -0.379 176.559 176.870 0.113 0.000 1.108 58 L CA 0.467 55.383 54.840 0.128 0.000 0.852 58 L CB -0.187 41.957 42.059 0.141 0.000 1.169 58 L HN -0.068 nan 8.230 nan 0.000 0.452 59 N N 2.545 121.289 118.700 0.073 0.000 2.371 59 N HA 0.573 5.336 4.740 0.038 0.000 0.291 59 N C -1.517 173.767 175.510 -0.377 0.000 1.053 59 N CA -0.833 52.160 53.050 -0.095 0.000 0.870 59 N CB 1.715 40.172 38.487 -0.050 0.000 1.503 59 N HN 0.587 nan 8.380 nan 0.000 0.485 60 H N 0.971 119.737 119.070 -0.507 0.000 3.094 60 H HA 0.233 4.811 4.556 0.037 0.000 0.346 60 H C -2.359 172.762 175.328 -0.345 0.000 1.238 60 H CA -1.242 54.417 56.048 -0.648 0.000 1.209 60 H CB 2.045 31.123 29.762 -1.140 0.000 1.911 60 H HN 0.276 nan 8.280 nan 0.000 0.540 61 P HA 0.008 nan 4.420 nan 0.000 0.237 61 P C -0.318 176.917 177.300 -0.109 0.000 1.178 61 P CA 0.841 63.778 63.100 -0.273 0.000 0.766 61 P CB 0.244 31.764 31.700 -0.301 0.000 0.876 62 N N -0.575 118.181 118.700 0.093 0.000 2.203 62 N HA 0.141 4.903 4.740 0.038 0.000 0.207 62 N C -0.047 175.449 175.510 -0.023 0.000 1.130 62 N CA -0.127 52.966 53.050 0.072 0.000 0.861 62 N CB 0.394 38.936 38.487 0.093 0.000 1.005 62 N HN 0.064 nan 8.380 nan 0.000 0.507 63 I N 1.120 121.671 120.570 -0.031 0.000 2.509 63 I HA 0.282 4.475 4.170 0.038 0.000 0.293 63 I C 0.104 176.218 176.117 -0.004 0.000 1.020 63 I CA -0.944 60.322 61.300 -0.057 0.000 1.088 63 I CB 1.745 39.693 38.000 -0.086 0.000 1.267 63 I HN -0.277 nan 8.210 nan 0.000 0.430 64 V N 5.893 125.821 119.914 0.023 0.000 2.479 64 V HA 0.043 4.186 4.120 0.038 0.000 0.281 64 V C 0.900 177.088 176.094 0.157 0.000 1.031 64 V CA -0.368 61.963 62.300 0.052 0.000 1.038 64 V CB 0.518 32.340 31.823 -0.001 0.000 0.981 64 V HN 0.642 nan 8.190 nan 0.000 0.478 65 K N 4.340 124.824 120.400 0.141 0.000 2.416 65 K HA 0.105 4.448 4.320 0.038 0.000 0.283 65 K C -0.326 176.420 176.600 0.243 0.000 1.037 65 K CA -0.661 55.715 56.287 0.149 0.000 0.995 65 K CB 0.514 33.058 32.500 0.073 0.000 0.938 65 K HN 0.493 nan 8.250 nan 0.000 0.475 66 L N 7.299 128.628 121.223 0.176 0.000 2.454 66 L HA 0.065 4.428 4.340 0.038 0.000 0.284 66 L C 0.652 177.456 176.870 -0.110 0.000 1.139 66 L CA 0.513 55.287 54.840 -0.109 0.000 0.911 66 L CB -0.005 41.984 42.059 -0.118 0.000 1.262 66 L HN 0.773 nan 8.230 nan 0.000 0.453 67 L N 2.761 123.912 121.223 -0.121 0.000 2.072 67 L HA 0.125 4.487 4.340 0.038 0.000 0.205 67 L C 0.162 176.999 176.870 -0.055 0.000 1.079 67 L CA 0.771 55.581 54.840 -0.050 0.000 0.752 67 L CB -0.164 41.894 42.059 -0.001 0.000 0.906 67 L HN 0.562 nan 8.230 nan 0.000 0.436 68 D N -1.403 118.935 120.400 -0.104 0.000 2.753 68 D HA 0.375 5.038 4.640 0.038 0.000 0.224 68 D C -1.234 175.009 176.300 -0.095 0.000 1.213 68 D CA -0.220 53.749 54.000 -0.052 0.000 0.833 68 D CB 3.509 44.330 40.800 0.034 0.000 1.607 68 D HN -0.363 nan 8.370 nan 0.000 0.463 69 V N 2.387 122.278 119.914 -0.038 0.000 2.378 69 V HA 0.434 4.577 4.120 0.038 0.000 0.288 69 V C -0.056 176.078 176.094 0.067 0.000 1.016 69 V CA -0.548 61.745 62.300 -0.011 0.000 0.840 69 V CB 1.300 33.111 31.823 -0.019 0.000 0.994 69 V HN 0.373 nan 8.190 nan 0.000 0.431 70 I N 4.733 125.378 120.570 0.125 0.000 2.354 70 I HA 0.377 4.569 4.170 0.038 0.000 0.286 70 I C -0.544 175.740 176.117 0.278 0.000 1.007 70 I CA -0.601 60.813 61.300 0.190 0.000 1.167 70 I CB 1.162 39.278 38.000 0.194 0.000 1.320 70 I HN 0.580 nan 8.210 nan 0.000 0.458 71 H N 5.949 125.083 119.070 0.107 0.000 2.690 71 H HA 0.524 5.103 4.556 0.038 0.000 0.280 71 H C -1.043 174.341 175.328 0.092 0.000 1.138 71 H CA -0.610 55.492 56.048 0.090 0.000 1.241 71 H CB 0.480 30.276 29.762 0.057 0.000 1.394 71 H HN 0.640 nan 8.280 nan 0.000 0.489 72 T N 1.576 116.202 114.554 0.120 0.000 2.933 72 T HA 0.273 4.646 4.350 0.038 0.000 0.305 72 T C 0.112 174.840 174.700 0.046 0.000 1.092 72 T CA -1.106 61.012 62.100 0.030 0.000 1.008 72 T CB 1.731 70.661 68.868 0.102 0.000 1.102 72 T HN 0.451 nan 8.240 nan 0.000 0.469 73 E N 1.253 121.446 120.200 -0.013 0.000 2.440 73 E HA -0.255 4.118 4.350 0.038 0.000 0.246 73 E C -0.046 176.566 176.600 0.020 0.000 1.165 73 E CA 0.861 57.268 56.400 0.011 0.000 0.726 73 E CB -2.023 27.709 29.700 0.054 0.000 1.271 73 E HN 0.856 nan 8.360 nan 0.000 0.397 74 N N -1.329 117.357 118.700 -0.023 0.000 2.681 74 N HA -0.260 4.502 4.740 0.038 0.000 0.250 74 N C -0.822 174.788 175.510 0.165 0.000 1.133 74 N CA 1.873 54.974 53.050 0.086 0.000 0.732 74 N CB -0.421 38.108 38.487 0.071 0.000 1.107 74 N HN 0.430 nan 8.380 nan 0.000 0.559 75 K N 0.004 120.495 120.400 0.152 0.000 2.156 75 K HA 0.548 4.890 4.320 0.038 0.000 0.254 75 K C -0.655 176.009 176.600 0.107 0.000 0.950 75 K CA -1.043 55.278 56.287 0.057 0.000 0.849 75 K CB 1.951 34.452 32.500 0.001 0.000 1.100 75 K HN -0.085 nan 8.250 nan 0.000 0.434 76 L N 2.976 124.134 121.223 -0.108 0.000 2.305 76 L HA 0.379 4.742 4.340 0.038 0.000 0.284 76 L C -1.599 175.081 176.870 -0.317 0.000 1.013 76 L CA -0.454 54.334 54.840 -0.088 0.000 0.819 76 L CB 0.423 42.440 42.059 -0.071 0.000 1.227 76 L HN 0.446 nan 8.230 nan 0.000 0.417 77 Y N 5.135 125.454 120.300 0.033 0.000 2.393 77 Y HA 0.600 5.172 4.550 0.037 0.000 0.341 77 Y C -0.474 175.399 175.900 -0.045 0.000 0.988 77 Y CA -0.886 57.207 58.100 -0.011 0.000 1.078 77 Y CB 1.829 40.267 38.460 -0.036 0.000 1.203 77 Y HN 0.255 nan 8.280 nan 0.000 0.453 78 L N 4.579 125.844 121.223 0.071 0.000 2.325 78 L HA 0.484 4.847 4.340 0.038 0.000 0.281 78 L C -0.866 175.873 176.870 -0.217 0.000 1.004 78 L CA -0.874 53.892 54.840 -0.122 0.000 0.823 78 L CB 1.548 43.553 42.059 -0.091 0.000 1.236 78 L HN 0.382 nan 8.230 nan 0.000 0.415 79 V N 4.471 124.178 119.914 -0.345 0.000 2.350 79 V HA 0.430 4.572 4.120 0.038 0.000 0.276 79 V C -0.250 175.639 176.094 -0.341 0.000 1.028 79 V CA -0.321 61.813 62.300 -0.276 0.000 0.860 79 V CB 1.206 32.895 31.823 -0.223 0.000 0.990 79 V HN 0.384 nan 8.190 nan 0.000 0.453 80 F N 1.798 121.762 119.950 0.022 0.000 2.538 80 F HA 0.423 4.975 4.527 0.041 0.000 0.325 80 F C 0.635 176.476 175.800 0.070 0.000 1.066 80 F CA -0.970 57.057 58.000 0.045 0.000 0.946 80 F CB 1.355 40.383 39.000 0.046 0.000 1.199 80 F HN 0.528 nan 8.300 nan 0.000 0.473 81 E N 2.288 122.647 120.200 0.265 0.000 2.502 81 E HA -0.055 4.317 4.350 0.038 0.000 0.261 81 E C -1.365 175.350 176.600 0.192 0.000 0.974 81 E CA -0.061 56.450 56.400 0.185 0.000 0.936 81 E CB 0.442 30.217 29.700 0.125 0.000 0.926 81 E HN 0.499 nan 8.360 nan 0.000 0.459 82 F N 5.371 125.343 119.950 0.037 0.000 2.410 82 F HA 0.390 4.941 4.527 0.039 0.000 0.349 82 F C -1.354 174.408 175.800 -0.065 0.000 1.117 82 F CA -0.726 57.260 58.000 -0.023 0.000 1.104 82 F CB 0.549 39.516 39.000 -0.056 0.000 1.122 82 F HN 0.375 nan 8.300 nan 0.000 0.483 83 L N 5.887 126.568 121.223 -0.903 0.000 2.333 83 L HA 0.349 4.712 4.340 0.038 0.000 0.269 83 L C 0.415 176.687 176.870 -0.996 0.000 1.010 83 L CA -0.446 53.994 54.840 -0.666 0.000 0.818 83 L CB 1.802 43.674 42.059 -0.313 0.000 1.306 83 L HN 0.637 nan 8.230 nan 0.000 0.430 84 H N -0.915 117.884 119.070 -0.451 0.000 2.502 84 H HA 0.214 4.791 4.556 0.036 0.000 0.283 84 H C -0.227 175.011 175.328 -0.150 0.000 1.015 84 H CA 0.821 56.722 56.048 -0.245 0.000 1.298 84 H CB 0.402 30.164 29.762 0.000 0.000 1.411 84 H HN 0.399 nan 8.280 nan 0.000 0.556 85 Q N 0.341 120.104 119.800 -0.062 0.000 2.495 85 Q HA 0.227 4.589 4.340 0.038 0.000 0.287 85 Q C -1.127 174.821 176.000 -0.088 0.000 1.078 85 Q CA -0.876 54.908 55.803 -0.032 0.000 0.793 85 Q CB 2.731 31.489 28.738 0.033 0.000 1.459 85 Q HN 0.298 nan 8.270 nan 0.000 0.422 86 D N -0.506 119.866 120.400 -0.047 0.000 2.442 86 D HA 0.209 4.871 4.640 0.038 0.000 0.254 86 D C 0.388 176.686 176.300 -0.004 0.000 1.069 86 D CA -0.708 53.254 54.000 -0.063 0.000 1.017 86 D CB 0.812 41.572 40.800 -0.066 0.000 1.172 86 D HN 0.357 nan 8.370 nan 0.000 0.561 87 L N 0.048 121.258 121.223 -0.022 0.000 2.179 87 L HA 0.117 4.480 4.340 0.038 0.000 0.208 87 L C 2.064 179.014 176.870 0.133 0.000 1.096 87 L CA 1.592 56.471 54.840 0.065 0.000 0.779 87 L CB -0.891 41.164 42.059 -0.007 0.000 0.922 87 L HN 0.653 nan 8.230 nan 0.000 0.443 88 K N 0.014 120.454 120.400 0.066 0.000 2.001 88 K HA -0.308 4.035 4.320 0.038 0.000 0.214 88 K C 2.309 178.959 176.600 0.084 0.000 1.050 88 K CA 2.284 58.613 56.287 0.070 0.000 0.934 88 K CB -0.250 32.270 32.500 0.033 0.000 0.718 88 K HN 0.300 nan 8.250 nan 0.000 0.443 89 K N -0.402 120.049 120.400 0.084 0.000 2.057 89 K HA -0.190 4.152 4.320 0.038 0.000 0.207 89 K C 2.102 178.777 176.600 0.126 0.000 1.049 89 K CA 1.544 57.885 56.287 0.089 0.000 0.931 89 K CB -0.305 32.245 32.500 0.083 0.000 0.714 89 K HN 0.185 nan 8.250 nan 0.000 0.440 90 F N 1.576 121.551 119.950 0.042 0.000 2.126 90 F HA -0.166 4.393 4.527 0.053 0.000 0.299 90 F C 1.992 177.839 175.800 0.078 0.000 1.096 90 F CA 1.673 59.714 58.000 0.068 0.000 1.255 90 F CB -0.109 38.942 39.000 0.086 0.000 0.997 90 F HN 0.015 nan 8.300 nan 0.000 0.479 91 M N -0.364 119.265 119.600 0.049 0.000 2.229 91 M HA -0.175 4.327 4.480 0.038 0.000 0.264 91 M C 1.652 177.914 176.300 -0.062 0.000 1.063 91 M CA 1.422 56.704 55.300 -0.030 0.000 1.114 91 M CB -0.568 32.079 32.600 0.078 0.000 1.387 91 M HN 0.050 nan 8.290 nan 0.000 0.420 92 D N 1.015 121.403 120.400 -0.020 0.000 2.084 92 D HA -0.086 4.577 4.640 0.038 0.000 0.196 92 D C 2.065 178.331 176.300 -0.057 0.000 0.985 92 D CA 1.702 55.691 54.000 -0.018 0.000 0.826 92 D CB -0.431 40.378 40.800 0.014 0.000 0.978 92 D HN 0.289 nan 8.370 nan 0.000 0.456 93 A N 0.826 123.603 122.820 -0.072 0.000 1.958 93 A HA -0.195 4.147 4.320 0.038 0.000 0.221 93 A C 1.918 179.412 177.584 -0.151 0.000 1.178 93 A CA 2.394 54.377 52.037 -0.090 0.000 0.642 93 A CB -0.517 18.446 19.000 -0.062 0.000 0.816 93 A HN 0.323 nan 8.150 nan 0.000 0.453 94 S N -1.484 114.062 115.700 -0.257 0.000 2.506 94 S HA 0.613 5.106 4.470 0.038 0.000 0.245 94 S C 1.153 175.667 174.600 -0.144 0.000 1.088 94 S CA 0.454 58.514 58.200 -0.234 0.000 1.099 94 S CB 0.261 63.239 63.200 -0.370 0.000 0.805 94 S HN 0.796 nan 8.310 nan 0.000 0.461 95 A N 1.410 124.171 122.820 -0.098 0.000 1.972 95 A HA 0.114 4.456 4.320 0.038 0.000 0.219 95 A C 1.855 179.407 177.584 -0.054 0.000 1.169 95 A CA 1.206 53.206 52.037 -0.061 0.000 0.635 95 A CB -0.475 18.501 19.000 -0.041 0.000 0.810 95 A HN 0.596 nan 8.150 nan 0.000 0.446 96 L N -1.929 119.260 121.223 -0.057 0.000 2.298 96 L HA 0.032 4.394 4.340 0.038 0.000 0.209 96 L C 2.685 179.527 176.870 -0.047 0.000 1.084 96 L CA 1.645 56.457 54.840 -0.047 0.000 0.816 96 L CB -0.296 41.738 42.059 -0.041 0.000 0.967 96 L HN 0.451 nan 8.230 nan 0.000 0.460 97 T N -1.406 113.113 114.554 -0.058 0.000 2.939 97 T HA 0.387 4.759 4.350 0.038 0.000 0.254 97 T C 0.867 175.540 174.700 -0.045 0.000 1.041 97 T CA 0.692 62.760 62.100 -0.052 0.000 1.142 97 T CB -0.104 68.727 68.868 -0.062 0.000 0.874 97 T HN 0.434 nan 8.240 nan 0.000 0.452 98 G N 0.670 109.438 108.800 -0.054 0.000 2.697 98 G HA2 -0.017 3.965 3.960 0.038 0.000 0.686 98 G HA3 -0.017 3.965 3.960 0.038 0.000 0.686 98 G C -0.745 174.139 174.900 -0.027 0.000 1.179 98 G CA -0.554 44.524 45.100 -0.036 0.000 0.765 98 G HN 0.592 nan 8.290 nan 0.000 0.649 99 I N 2.893 123.466 120.570 0.006 0.000 2.452 99 I HA 0.223 4.415 4.170 0.038 0.000 0.287 99 I C -1.523 174.632 176.117 0.063 0.000 1.079 99 I CA -1.565 59.774 61.300 0.064 0.000 1.387 99 I CB 0.930 39.033 38.000 0.171 0.000 1.404 99 I HN 0.237 nan 8.210 nan 0.000 0.522 100 P HA -0.032 nan 4.420 nan 0.000 0.266 100 P C 0.582 177.906 177.300 0.041 0.000 1.195 100 P CA -0.323 62.796 63.100 0.032 0.000 0.768 100 P CB 0.709 32.418 31.700 0.016 0.000 0.838 101 L N 6.502 127.755 121.223 0.051 0.000 2.043 101 L HA -0.117 4.246 4.340 0.038 0.000 0.212 101 L C -0.934 175.958 176.870 0.037 0.000 1.075 101 L CA 2.533 57.423 54.840 0.084 0.000 0.752 101 L CB -1.961 40.156 42.059 0.097 0.000 0.891 101 L HN 0.398 nan 8.230 nan 0.000 0.432 102 P HA -0.170 nan 4.420 nan 0.000 0.219 102 P C 1.790 179.038 177.300 -0.087 0.000 1.146 102 P CA 1.136 64.198 63.100 -0.063 0.000 0.808 102 P CB -0.034 31.627 31.700 -0.064 0.000 0.779 103 L N -1.162 120.002 121.223 -0.098 0.000 2.162 103 L HA 0.023 4.385 4.340 0.038 0.000 0.205 103 L C 2.119 178.830 176.870 -0.265 0.000 1.086 103 L CA 1.301 55.991 54.840 -0.251 0.000 0.778 103 L CB -0.960 40.957 42.059 -0.238 0.000 0.928 103 L HN -0.154 nan 8.230 nan 0.000 0.446 104 I N -0.232 120.330 120.570 -0.013 0.000 2.163 104 I HA -0.371 3.822 4.170 0.038 0.000 0.243 104 I C 2.527 178.771 176.117 0.211 0.000 1.085 104 I CA 1.797 63.201 61.300 0.173 0.000 1.347 104 I CB -0.495 37.677 38.000 0.287 0.000 1.044 104 I HN 0.322 nan 8.210 nan 0.000 0.408 105 K N 0.718 121.210 120.400 0.153 0.000 2.026 105 K HA -0.225 4.118 4.320 0.038 0.000 0.208 105 K C 2.393 179.104 176.600 0.185 0.000 1.048 105 K CA 1.918 58.295 56.287 0.150 0.000 0.929 105 K CB -0.144 32.267 32.500 -0.147 0.000 0.713 105 K HN 0.137 nan 8.250 nan 0.000 0.439 106 S N -0.469 115.254 115.700 0.039 0.000 2.359 106 S HA -0.183 4.309 4.470 0.038 0.000 0.224 106 S C 1.954 176.671 174.600 0.195 0.000 1.035 106 S CA 1.207 59.431 58.200 0.039 0.000 1.018 106 S CB -0.406 62.739 63.200 -0.092 0.000 0.876 106 S HN 0.404 nan 8.310 nan 0.000 0.448 107 Y N 1.015 121.363 120.300 0.080 0.000 2.163 107 Y HA 0.026 4.595 4.550 0.031 0.000 0.288 107 Y C 2.318 178.253 175.900 0.059 0.000 1.136 107 Y CA 0.529 58.662 58.100 0.057 0.000 1.147 107 Y CB -1.318 37.179 38.460 0.063 0.000 0.987 107 Y HN 0.289 nan 8.280 nan 0.000 0.509 108 L N -0.766 120.615 121.223 0.265 0.000 2.012 108 L HA -0.240 4.122 4.340 0.038 0.000 0.210 108 L C 2.304 179.221 176.870 0.079 0.000 1.073 108 L CA 1.619 56.555 54.840 0.159 0.000 0.748 108 L CB -1.151 40.976 42.059 0.115 0.000 0.891 108 L HN 0.154 nan 8.230 nan 0.000 0.431 109 F N 0.020 119.867 119.950 -0.171 0.000 2.102 109 F HA -0.269 4.280 4.527 0.036 0.000 0.298 109 F C 2.493 178.125 175.800 -0.279 0.000 1.105 109 F CA 2.013 59.669 58.000 -0.572 0.000 1.239 109 F CB -0.272 38.334 39.000 -0.657 0.000 0.991 109 F HN 0.220 nan 8.300 nan 0.000 0.474 110 Q N 0.166 119.969 119.800 0.004 0.000 2.084 110 Q HA -0.184 4.179 4.340 0.038 0.000 0.202 110 Q C 2.363 178.303 176.000 -0.099 0.000 0.978 110 Q CA 1.846 57.623 55.803 -0.043 0.000 0.844 110 Q CB -0.376 28.403 28.738 0.067 0.000 0.898 110 Q HN 0.476 nan 8.270 nan 0.000 0.426 111 L N 0.373 121.556 121.223 -0.067 0.000 2.017 111 L HA -0.219 4.144 4.340 0.038 0.000 0.208 111 L C 2.328 179.122 176.870 -0.126 0.000 1.073 111 L CA 1.036 55.830 54.840 -0.078 0.000 0.745 111 L CB -0.431 41.612 42.059 -0.027 0.000 0.894 111 L HN 0.271 nan 8.230 nan 0.000 0.432 112 L N -0.794 120.334 121.223 -0.158 0.000 2.131 112 L HA -0.249 4.114 4.340 0.038 0.000 0.210 112 L C 2.698 179.412 176.870 -0.260 0.000 1.092 112 L CA 1.187 55.915 54.840 -0.186 0.000 0.759 112 L CB -0.397 41.538 42.059 -0.207 0.000 0.903 112 L HN 0.366 nan 8.230 nan 0.000 0.435 113 Q N -0.583 119.021 119.800 -0.326 0.000 2.079 113 Q HA -0.143 4.220 4.340 0.038 0.000 0.200 113 Q C 2.323 178.123 176.000 -0.332 0.000 0.974 113 Q CA 1.381 57.022 55.803 -0.270 0.000 0.840 113 Q CB -0.369 28.255 28.738 -0.190 0.000 0.898 113 Q HN 0.613 nan 8.270 nan 0.000 0.430 114 G N 1.198 109.788 108.800 -0.350 0.000 2.459 114 G HA2 -0.256 3.727 3.960 0.038 0.000 0.217 114 G HA3 -0.256 3.727 3.960 0.038 0.000 0.217 114 G C 1.411 175.991 174.900 -0.533 0.000 1.183 114 G CA 0.665 45.442 45.100 -0.537 0.000 0.776 114 G HN 0.178 nan 8.290 nan 0.000 0.552 115 L N 0.663 121.637 121.223 -0.416 0.000 2.012 115 L HA -0.144 4.219 4.340 0.038 0.000 0.210 115 L C 3.479 180.056 176.870 -0.488 0.000 1.073 115 L CA 1.244 55.781 54.840 -0.505 0.000 0.748 115 L CB -0.704 41.184 42.059 -0.285 0.000 0.891 115 L HN 0.347 nan 8.230 nan 0.000 0.431 116 A N 0.250 122.923 122.820 -0.245 0.000 1.865 116 A HA -0.303 4.040 4.320 0.038 0.000 0.217 116 A C 2.184 179.722 177.584 -0.076 0.000 1.191 116 A CA 1.919 53.894 52.037 -0.104 0.000 0.623 116 A CB -1.013 17.942 19.000 -0.074 0.000 0.826 116 A HN 0.391 nan 8.150 nan 0.000 0.444 117 F N 0.660 120.446 119.950 -0.273 0.000 2.043 117 F HA -0.316 4.233 4.527 0.037 0.000 0.297 117 F C 2.570 178.336 175.800 -0.056 0.000 1.121 117 F CA 1.977 59.862 58.000 -0.192 0.000 1.199 117 F CB -0.889 37.834 39.000 -0.462 0.000 0.968 117 F HN 0.324 nan 8.300 nan 0.000 0.478 118 C N 0.292 119.459 119.300 -0.221 0.000 2.398 118 C HA -0.243 4.240 4.460 0.038 0.000 0.276 118 C C 2.673 177.687 174.990 0.041 0.000 1.222 118 C CA 1.734 60.643 59.018 -0.182 0.000 1.746 118 C CB -1.881 25.686 27.740 -0.287 0.000 2.039 118 C HN 0.586 nan 8.230 nan 0.000 0.470 119 H N 0.609 119.690 119.070 0.018 0.000 2.423 119 H HA -0.120 4.458 4.556 0.037 0.000 0.297 119 H C 2.452 177.756 175.328 -0.040 0.000 1.075 119 H CA 1.369 57.442 56.048 0.041 0.000 1.342 119 H CB -0.096 29.707 29.762 0.068 0.000 1.395 119 H HN 0.614 nan 8.280 nan 0.000 0.530 120 S N 0.365 116.062 115.700 -0.005 0.000 2.442 120 S HA -0.182 4.311 4.470 0.038 0.000 0.236 120 S C 1.272 175.681 174.600 -0.318 0.000 1.007 120 S CA 1.244 59.347 58.200 -0.162 0.000 0.965 120 S CB -0.303 62.756 63.200 -0.235 0.000 0.773 120 S HN 0.541 nan 8.310 nan 0.000 0.504 121 H N 1.032 119.991 119.070 -0.184 0.000 2.551 121 H HA 0.429 5.008 4.556 0.037 0.000 0.271 121 H C 0.455 175.747 175.328 -0.061 0.000 0.984 121 H CA -0.084 55.862 56.048 -0.171 0.000 1.164 121 H CB 0.271 29.848 29.762 -0.308 0.000 1.437 121 H HN 0.150 nan 8.280 nan 0.000 0.550 122 R N -0.772 119.767 120.500 0.065 0.000 3.878 122 R HA -0.122 4.241 4.340 0.038 0.000 0.330 122 R C -0.949 175.421 176.300 0.116 0.000 1.186 122 R CA 0.416 56.560 56.100 0.073 0.000 0.885 122 R CB -2.651 27.670 30.300 0.035 0.000 1.377 122 R HN 0.099 nan 8.270 nan 0.000 0.523 123 V N 2.175 122.198 119.914 0.182 0.000 2.472 123 V HA 0.579 4.722 4.120 0.038 0.000 0.290 123 V C 0.558 176.888 176.094 0.393 0.000 1.037 123 V CA -0.731 61.705 62.300 0.226 0.000 0.908 123 V CB 1.674 33.625 31.823 0.213 0.000 0.985 123 V HN 0.249 nan 8.190 nan 0.000 0.454 124 L N 0.998 122.397 121.223 0.292 0.000 2.333 124 L HA 0.688 5.051 4.340 0.038 0.000 0.263 124 L C 0.706 177.516 176.870 -0.101 0.000 1.014 124 L CA -0.445 54.570 54.840 0.292 0.000 0.820 124 L CB 1.374 43.560 42.059 0.212 0.000 1.352 124 L HN 0.482 nan 8.230 nan 0.000 0.421 125 H N 0.478 119.198 119.070 -0.582 0.000 2.276 125 H HA 0.217 4.797 4.556 0.040 0.000 0.307 125 H C 1.494 176.662 175.328 -0.268 0.000 1.061 125 H CA 1.964 57.493 56.048 -0.865 0.000 1.336 125 H CB 0.289 29.300 29.762 -1.251 0.000 1.396 125 H HN 0.787 nan 8.280 nan 0.000 0.503 126 R N -1.103 119.444 120.500 0.078 0.000 3.428 126 R HA -0.191 4.172 4.340 0.038 0.000 0.404 126 R C -0.497 175.884 176.300 0.136 0.000 0.489 126 R CA 1.494 57.647 56.100 0.089 0.000 1.482 126 R CB -1.729 28.620 30.300 0.081 0.000 1.960 126 R HN 0.537 nan 8.270 nan 0.000 0.331 127 D N 0.787 121.395 120.400 0.348 0.000 2.804 127 D HA 0.274 4.937 4.640 0.038 0.000 0.308 127 D C -0.049 176.296 176.300 0.075 0.000 1.371 127 D CA -0.194 53.951 54.000 0.241 0.000 0.823 127 D CB 0.136 41.059 40.800 0.205 0.000 1.126 127 D HN 0.226 nan 8.370 nan 0.000 0.467 128 L N 1.537 122.645 121.223 -0.191 0.000 2.525 128 L HA 0.122 4.485 4.340 0.038 0.000 0.278 128 L C 0.701 177.367 176.870 -0.340 0.000 1.218 128 L CA 0.658 55.210 54.840 -0.481 0.000 0.878 128 L CB 0.297 42.150 42.059 -0.344 0.000 1.127 128 L HN 0.152 nan 8.230 nan 0.000 0.492 129 K N 1.970 122.113 120.400 -0.428 0.000 2.575 129 K HA 0.417 4.760 4.320 0.038 0.000 0.279 129 K C -2.697 173.650 176.600 -0.421 0.000 0.969 129 K CA -1.696 54.211 56.287 -0.633 0.000 0.868 129 K CB 1.407 33.650 32.500 -0.429 0.000 1.457 129 K HN -0.061 nan 8.250 nan 0.000 0.426 130 P HA -0.212 nan 4.420 nan 0.000 0.217 130 P C 0.805 178.028 177.300 -0.128 0.000 1.148 130 P CA 1.439 64.434 63.100 -0.176 0.000 0.834 130 P CB 0.161 31.823 31.700 -0.063 0.000 0.783 131 Q N -1.113 118.610 119.800 -0.129 0.000 2.291 131 Q HA -0.078 4.284 4.340 0.038 0.000 0.205 131 Q C 1.465 177.405 176.000 -0.101 0.000 0.970 131 Q CA 1.186 56.932 55.803 -0.095 0.000 0.876 131 Q CB -0.856 27.830 28.738 -0.087 0.000 0.935 131 Q HN 0.459 nan 8.270 nan 0.000 0.455 132 N N -0.726 117.899 118.700 -0.124 0.000 2.336 132 N HA 0.127 4.890 4.740 0.038 0.000 0.189 132 N C -0.773 174.671 175.510 -0.110 0.000 1.113 132 N CA -0.112 52.877 53.050 -0.101 0.000 0.858 132 N CB 0.444 38.856 38.487 -0.125 0.000 0.970 132 N HN 0.114 nan 8.380 nan 0.000 0.471 133 L N 1.854 122.997 121.223 -0.133 0.000 2.305 133 L HA 0.511 4.873 4.340 0.038 0.000 0.284 133 L C -0.812 175.956 176.870 -0.170 0.000 1.013 133 L CA -0.497 54.254 54.840 -0.148 0.000 0.819 133 L CB 1.746 43.707 42.059 -0.162 0.000 1.227 133 L HN -0.110 nan 8.230 nan 0.000 0.417 134 L N 5.214 126.326 121.223 -0.186 0.000 2.365 134 L HA 0.665 5.028 4.340 0.038 0.000 0.273 134 L C -0.455 176.278 176.870 -0.229 0.000 1.000 134 L CA -0.737 53.987 54.840 -0.193 0.000 0.819 134 L CB 2.384 44.333 42.059 -0.182 0.000 1.284 134 L HN 0.573 nan 8.230 nan 0.000 0.418 135 I N -0.191 120.243 120.570 -0.227 0.000 2.646 135 I HA 0.640 4.833 4.170 0.038 0.000 0.299 135 I C -0.806 175.226 176.117 -0.142 0.000 1.036 135 I CA -0.626 60.530 61.300 -0.241 0.000 1.074 135 I CB 2.073 39.859 38.000 -0.355 0.000 1.258 135 I HN 0.600 nan 8.210 nan 0.000 0.430 136 N N 1.393 120.035 118.700 -0.097 0.000 2.813 136 N HA 0.400 5.163 4.740 0.038 0.000 0.320 136 N C 0.620 176.106 175.510 -0.040 0.000 1.315 136 N CA -0.112 52.911 53.050 -0.044 0.000 0.871 136 N CB 0.346 38.823 38.487 -0.017 0.000 1.241 136 N HN 0.726 nan 8.380 nan 0.000 0.602 137 T N -3.467 111.070 114.554 -0.028 0.000 3.055 137 T HA 0.051 4.424 4.350 0.038 0.000 0.265 137 T C 0.594 175.283 174.700 -0.019 0.000 1.111 137 T CA 0.637 62.717 62.100 -0.033 0.000 1.118 137 T CB -0.300 68.542 68.868 -0.044 0.000 0.909 137 T HN 0.542 nan 8.240 nan 0.000 0.501 138 E N 1.272 121.465 120.200 -0.012 0.000 2.502 138 E HA 0.217 4.589 4.350 0.038 0.000 0.194 138 E C 1.601 178.203 176.600 0.004 0.000 1.062 138 E CA 0.386 56.782 56.400 -0.006 0.000 0.867 138 E CB -0.201 29.495 29.700 -0.006 0.000 0.888 138 E HN 0.723 nan 8.360 nan 0.000 0.510 139 G N 1.495 110.306 108.800 0.018 0.000 2.159 139 G HA2 -0.329 3.653 3.960 0.038 0.000 0.256 139 G HA3 -0.329 3.653 3.960 0.038 0.000 0.256 139 G C 0.492 175.470 174.900 0.130 0.000 0.977 139 G CA 0.235 45.373 45.100 0.063 0.000 0.652 139 G HN 0.517 nan 8.290 nan 0.000 0.531 140 A N -0.456 122.400 122.820 0.060 0.000 2.351 140 A HA 0.769 5.112 4.320 0.038 0.000 0.257 140 A C 0.138 177.700 177.584 -0.036 0.000 1.087 140 A CA 0.470 52.525 52.037 0.029 0.000 0.798 140 A CB 0.762 19.751 19.000 -0.017 0.000 1.033 140 A HN 1.478 nan 8.150 nan 0.000 0.488 141 I N 0.664 121.178 120.570 -0.093 0.000 2.582 141 I HA 0.501 4.693 4.170 0.038 0.000 0.292 141 I C -0.939 175.086 176.117 -0.152 0.000 1.066 141 I CA -0.556 60.588 61.300 -0.260 0.000 1.053 141 I CB 1.739 39.412 38.000 -0.545 0.000 1.241 141 I HN 0.678 nan 8.210 nan 0.000 0.421 142 K N 7.585 127.895 120.400 -0.150 0.000 2.422 142 K HA 0.496 4.839 4.320 0.038 0.000 0.251 142 K C -1.450 175.105 176.600 -0.074 0.000 0.933 142 K CA -0.866 55.364 56.287 -0.095 0.000 0.798 142 K CB 2.559 35.013 32.500 -0.077 0.000 1.238 142 K HN 0.507 nan 8.250 nan 0.000 0.428 143 L N 2.406 123.613 121.223 -0.027 0.000 2.361 143 L HA 0.264 4.626 4.340 0.038 0.000 0.278 143 L C 0.227 177.180 176.870 0.139 0.000 1.113 143 L CA -0.220 54.676 54.840 0.093 0.000 0.849 143 L CB 0.849 43.021 42.059 0.188 0.000 1.155 143 L HN 0.707 nan 8.230 nan 0.000 0.452 144 A N 2.165 125.049 122.820 0.107 0.000 2.312 144 A HA 0.593 4.936 4.320 0.038 0.000 0.328 144 A C 0.131 177.830 177.584 0.191 0.000 1.158 144 A CA -0.392 51.664 52.037 0.032 0.000 0.821 144 A CB 0.765 19.686 19.000 -0.132 0.000 1.170 144 A HN 0.842 nan 8.150 nan 0.000 0.490 145 D N -1.177 119.221 120.400 -0.002 0.000 3.099 145 D HA -0.150 4.513 4.640 0.038 0.000 0.213 145 D C -0.433 175.710 176.300 -0.261 0.000 1.121 145 D CA 1.080 55.034 54.000 -0.077 0.000 0.951 145 D CB -2.124 38.679 40.800 0.004 0.000 1.102 145 D HN 0.457 nan 8.370 nan 0.000 0.423 146 F N 0.794 120.679 119.950 -0.108 0.000 2.608 146 F HA 0.315 4.864 4.527 0.036 0.000 0.380 146 F C 2.061 177.799 175.800 -0.104 0.000 1.083 146 F CA 2.282 60.227 58.000 -0.091 0.000 1.266 146 F CB 0.640 39.687 39.000 0.078 0.000 1.076 146 F HN 0.209 nan 8.300 nan 0.000 0.574 147 G N 3.309 112.070 108.800 -0.066 0.000 2.253 147 G HA2 -0.321 3.661 3.960 0.038 0.000 0.251 147 G HA3 -0.321 3.661 3.960 0.038 0.000 0.251 147 G C 1.118 175.932 174.900 -0.143 0.000 0.998 147 G CA 0.404 45.482 45.100 -0.037 0.000 0.621 147 G HN 0.613 nan 8.290 nan 0.000 0.524 148 L N 0.382 121.479 121.223 -0.211 0.000 2.093 148 L HA 0.063 4.426 4.340 0.038 0.000 0.208 148 L C 3.362 180.141 176.870 -0.152 0.000 1.085 148 L CA 1.762 56.417 54.840 -0.309 0.000 0.755 148 L CB -0.938 40.796 42.059 -0.542 0.000 0.904 148 L HN 0.456 nan 8.230 nan 0.000 0.435 149 A N 0.928 123.754 122.820 0.011 0.000 1.849 149 A HA -0.307 4.035 4.320 0.038 0.000 0.217 149 A C 2.453 180.096 177.584 0.100 0.000 1.202 149 A CA 2.398 54.536 52.037 0.167 0.000 0.629 149 A CB -0.765 18.301 19.000 0.109 0.000 0.834 149 A HN 0.429 nan 8.150 nan 0.000 0.447 150 R N -0.395 120.119 120.500 0.023 0.000 2.081 150 R HA -0.057 4.306 4.340 0.038 0.000 0.235 150 R C 2.278 178.540 176.300 -0.063 0.000 1.131 150 R CA 1.644 57.745 56.100 0.002 0.000 0.960 150 R CB -0.555 29.745 30.300 -0.001 0.000 0.856 150 R HN 0.410 nan 8.270 nan 0.000 0.436 151 A N 0.412 123.129 122.820 -0.172 0.000 1.892 151 A HA -0.161 4.181 4.320 0.038 0.000 0.218 151 A C 1.744 179.096 177.584 -0.386 0.000 1.188 151 A CA 1.545 53.359 52.037 -0.372 0.000 0.631 151 A CB -0.582 18.037 19.000 -0.635 0.000 0.822 151 A HN 0.456 nan 8.150 nan 0.000 0.447 152 F N -1.137 118.794 119.950 -0.033 0.000 2.731 152 F HA 0.428 4.977 4.527 0.037 0.000 0.298 152 F C 1.394 177.229 175.800 0.058 0.000 1.106 152 F CA 0.369 58.376 58.000 0.012 0.000 1.329 152 F CB -0.136 38.887 39.000 0.040 0.000 1.100 152 F HN 0.483 nan 8.300 nan 0.000 0.592 153 G N 0.662 109.590 108.800 0.214 0.000 2.719 153 G HA2 0.036 4.019 3.960 0.038 0.000 0.686 153 G HA3 0.036 4.019 3.960 0.038 0.000 0.686 153 G C -1.208 173.803 174.900 0.185 0.000 1.201 153 G CA -0.833 44.365 45.100 0.164 0.000 0.768 153 G HN 0.162 nan 8.290 nan 0.000 0.629 154 V N 2.292 122.279 119.914 0.122 0.000 2.435 154 V HA 0.856 4.998 4.120 0.038 0.000 0.290 154 V C -0.922 175.197 176.094 0.041 0.000 1.030 154 V CA -0.928 61.428 62.300 0.094 0.000 0.881 154 V CB 1.175 33.059 31.823 0.102 0.000 0.983 154 V HN 1.028 nan 8.190 nan 0.000 0.445 155 P HA 0.722 nan 4.420 nan 0.000 0.290 155 P C 0.210 177.491 177.300 -0.031 0.000 1.302 155 P CA -0.638 62.446 63.100 -0.026 0.000 0.893 155 P CB 2.059 33.715 31.700 -0.073 0.000 1.272 156 V N -1.369 118.529 119.914 -0.027 0.000 2.790 156 V HA 0.333 4.476 4.120 0.038 0.000 0.204 156 V C 0.917 176.990 176.094 -0.035 0.000 1.189 156 V CA 0.042 62.327 62.300 -0.025 0.000 1.268 156 V CB -1.147 30.669 31.823 -0.012 0.000 0.913 156 V HN 0.322 nan 8.190 nan 0.000 0.502 157 R N 1.633 122.119 120.500 -0.023 0.000 2.404 157 R HA 0.461 4.823 4.340 0.038 0.000 0.291 157 R C 0.173 176.456 176.300 -0.029 0.000 1.025 157 R CA 0.219 56.305 56.100 -0.024 0.000 0.991 157 R CB 1.528 31.829 30.300 0.001 0.000 1.053 157 R HN 0.829 nan 8.270 nan 0.000 0.479 158 T N -0.923 113.600 114.554 -0.051 0.000 2.698 158 T HA -0.050 4.322 4.350 0.038 0.000 0.295 158 T C 1.185 175.872 174.700 -0.021 0.000 1.007 158 T CA -0.317 61.745 62.100 -0.063 0.000 0.980 158 T CB 0.226 69.035 68.868 -0.099 0.000 1.036 158 T HN 0.571 nan 8.240 nan 0.000 0.526 159 Y N 1.457 121.656 120.300 -0.169 0.000 2.274 159 Y HA -0.033 4.539 4.550 0.037 0.000 0.290 159 Y C 2.528 178.228 175.900 -0.333 0.000 1.145 159 Y CA 1.777 59.764 58.100 -0.189 0.000 1.203 159 Y CB -1.334 37.033 38.460 -0.154 0.000 0.984 159 Y HN 0.796 nan 8.280 nan 0.000 0.533 160 T N -0.148 114.187 114.554 -0.364 0.000 3.320 160 T HA -0.119 4.253 4.350 0.038 0.000 0.258 160 T C 0.172 174.511 174.700 -0.601 0.000 1.176 160 T CA 0.561 62.347 62.100 -0.524 0.000 1.037 160 T CB -1.457 67.261 68.868 -0.251 0.000 0.958 160 T HN 0.649 nan 8.240 nan 0.000 0.545 161 H N 0.331 119.334 119.070 -0.112 0.000 2.315 161 H HA -0.168 4.410 4.556 0.037 0.000 0.324 161 H C -0.114 175.173 175.328 -0.067 0.000 0.996 161 H CA 0.740 56.745 56.048 -0.073 0.000 1.090 161 H CB -1.661 28.059 29.762 -0.071 0.000 1.580 161 H HN 0.661 nan 8.280 nan 0.000 0.374 162 E N 1.452 121.640 120.200 -0.020 0.000 2.176 162 E HA 0.344 4.717 4.350 0.038 0.000 0.267 162 E C 0.406 176.976 176.600 -0.051 0.000 0.893 162 E CA -0.859 55.517 56.400 -0.041 0.000 0.761 162 E CB 1.812 31.463 29.700 -0.082 0.000 1.133 162 E HN 0.296 nan 8.360 nan 0.000 0.409 163 V N 3.251 123.136 119.914 -0.047 0.000 2.596 163 V HA -0.027 4.115 4.120 0.038 0.000 0.260 163 V C 0.860 176.885 176.094 -0.114 0.000 0.968 163 V CA -0.028 62.234 62.300 -0.064 0.000 1.172 163 V CB -0.629 31.165 31.823 -0.049 0.000 1.014 163 V HN 0.437 nan 8.190 nan 0.000 0.468 164 V N 4.680 124.531 119.914 -0.105 0.000 3.843 164 V HA 0.155 4.297 4.120 0.038 0.000 0.289 164 V C 1.140 177.136 176.094 -0.162 0.000 1.065 164 V CA 0.462 62.685 62.300 -0.127 0.000 1.079 164 V CB 1.600 33.364 31.823 -0.098 0.000 1.192 164 V HN 1.029 nan 8.190 nan 0.000 0.464 165 T N 4.220 118.691 114.554 -0.139 0.000 2.929 165 T HA 0.365 4.738 4.350 0.038 0.000 0.331 165 T C 0.788 175.502 174.700 0.024 0.000 1.120 165 T CA -0.200 61.805 62.100 -0.159 0.000 0.973 165 T CB 0.280 69.008 68.868 -0.234 0.000 1.036 165 T HN 0.471 nan 8.240 nan 0.000 0.502 166 L N 0.406 121.645 121.223 0.027 0.000 2.551 166 L HA 0.107 4.470 4.340 0.038 0.000 0.228 166 L C 1.795 178.805 176.870 0.233 0.000 1.153 166 L CA 0.383 55.291 54.840 0.115 0.000 0.851 166 L CB -0.461 41.656 42.059 0.097 0.000 0.959 166 L HN 0.570 nan 8.230 nan 0.000 0.451 167 W N -0.133 121.120 121.300 -0.078 0.000 2.392 167 W HA -0.129 4.523 4.660 -0.013 0.000 0.279 167 W C 1.598 177.903 176.519 -0.356 0.000 1.225 167 W CA 0.498 57.669 57.345 -0.290 0.000 1.233 167 W CB -0.791 28.325 29.460 -0.574 0.000 1.122 167 W HN 0.206 nan 8.180 nan 0.000 0.561 168 Y N -0.992 119.540 120.300 0.388 0.000 2.584 168 Y HA 0.290 4.852 4.550 0.021 0.000 0.254 168 Y C 1.067 177.184 175.900 0.362 0.000 1.177 168 Y CA -0.759 57.554 58.100 0.356 0.000 1.216 168 Y CB -0.422 38.171 38.460 0.222 0.000 1.172 168 Y HN -0.359 nan 8.280 nan 0.000 0.529 169 R N 1.844 122.537 120.500 0.322 0.000 2.347 169 R HA 0.495 4.858 4.340 0.038 0.000 0.304 169 R C 0.278 176.519 176.300 -0.099 0.000 1.072 169 R CA -0.221 55.955 56.100 0.126 0.000 0.980 169 R CB 0.397 30.717 30.300 0.032 0.000 0.986 169 R HN 0.264 nan 8.270 nan 0.000 0.448 170 A N 6.533 129.169 122.820 -0.307 0.000 2.520 170 A HA 0.125 4.467 4.320 0.038 0.000 0.235 170 A C -1.438 175.743 177.584 -0.672 0.000 1.065 170 A CA -1.092 50.398 52.037 -0.911 0.000 0.764 170 A CB 0.094 18.832 19.000 -0.438 0.000 1.002 170 A HN 0.703 nan 8.150 nan 0.000 0.502 171 P HA -0.205 nan 4.420 nan 0.000 0.220 171 P C 1.009 178.391 177.300 0.136 0.000 1.148 171 P CA 1.530 64.509 63.100 -0.203 0.000 0.803 171 P CB 0.070 31.786 31.700 0.028 0.000 0.782 172 E N 0.666 120.974 120.200 0.181 0.000 2.204 172 E HA -0.131 4.242 4.350 0.038 0.000 0.194 172 E C 2.113 178.793 176.600 0.134 0.000 0.989 172 E CA 0.918 57.506 56.400 0.313 0.000 0.824 172 E CB -1.198 28.723 29.700 0.369 0.000 0.756 172 E HN 0.320 nan 8.360 nan 0.000 0.477 173 I N 1.006 121.553 120.570 -0.039 0.000 2.286 173 I HA -0.210 3.982 4.170 0.038 0.000 0.245 173 I C 2.653 178.748 176.117 -0.037 0.000 1.104 173 I CA 0.775 62.003 61.300 -0.120 0.000 1.397 173 I CB -0.297 37.505 38.000 -0.330 0.000 1.072 173 I HN 0.008 nan 8.210 nan 0.000 0.417 174 L N 0.355 121.552 121.223 -0.043 0.000 2.191 174 L HA -0.173 4.190 4.340 0.038 0.000 0.212 174 L C 1.989 178.885 176.870 0.042 0.000 1.103 174 L CA 1.140 55.965 54.840 -0.025 0.000 0.769 174 L CB -0.344 41.671 42.059 -0.073 0.000 0.908 174 L HN 0.294 nan 8.230 nan 0.000 0.438 175 L N -0.338 120.946 121.223 0.102 0.000 2.629 175 L HA 0.214 4.577 4.340 0.038 0.000 0.230 175 L C 1.250 178.184 176.870 0.107 0.000 1.151 175 L CA 0.269 55.197 54.840 0.146 0.000 0.924 175 L CB -0.224 41.942 42.059 0.178 0.000 1.137 175 L HN 0.406 nan 8.230 nan 0.000 0.457 176 G N -0.190 108.659 108.800 0.082 0.000 2.147 176 G HA2 -0.322 3.661 3.960 0.038 0.000 0.244 176 G HA3 -0.322 3.661 3.960 0.038 0.000 0.244 176 G C 0.321 175.270 174.900 0.081 0.000 1.005 176 G CA 0.106 45.247 45.100 0.068 0.000 0.713 176 G HN 0.405 nan 8.290 nan 0.000 0.515 177 C N 0.669 120.048 119.300 0.131 0.000 2.648 177 C HA 0.516 4.998 4.460 0.038 0.000 0.415 177 C C 1.990 177.065 174.990 0.141 0.000 1.366 177 C CA 0.542 59.656 59.018 0.160 0.000 1.756 177 C CB -0.086 27.801 27.740 0.246 0.000 2.549 177 C HN 0.570 nan 8.230 nan 0.000 0.597 178 K N 3.383 123.705 120.400 -0.131 0.000 2.211 178 K HA 0.012 4.355 4.320 0.038 0.000 0.201 178 K C -0.152 175.912 176.600 -0.894 0.000 1.052 178 K CA 1.362 57.328 56.287 -0.535 0.000 0.973 178 K CB 0.134 32.082 32.500 -0.920 0.000 0.766 178 K HN 0.811 nan 8.250 nan 0.000 0.466 179 Y N 1.103 121.286 120.300 -0.194 0.000 2.764 179 Y HA 0.164 4.737 4.550 0.038 0.000 0.350 179 Y C -0.235 175.519 175.900 -0.243 0.000 0.982 179 Y CA -1.747 56.181 58.100 -0.286 0.000 1.431 179 Y CB -0.823 37.561 38.460 -0.126 0.000 1.326 179 Y HN -0.001 nan 8.280 nan 0.000 0.550 180 Y N -0.815 119.549 120.300 0.106 0.000 2.385 180 Y HA 0.499 5.073 4.550 0.040 0.000 0.346 180 Y C 0.777 176.721 175.900 0.074 0.000 1.270 180 Y CA -1.132 57.023 58.100 0.092 0.000 1.472 180 Y CB 0.234 38.733 38.460 0.064 0.000 1.354 180 Y HN 0.143 nan 8.280 nan 0.000 0.611 181 S N -1.158 114.702 115.700 0.267 0.000 2.837 181 S HA 0.325 4.818 4.470 0.038 0.000 0.314 181 S C 0.941 175.588 174.600 0.079 0.000 1.098 181 S CA -0.218 58.057 58.200 0.124 0.000 0.903 181 S CB 0.718 63.967 63.200 0.082 0.000 1.310 181 S HN 0.920 nan 8.310 nan 0.000 0.581 182 T N -1.651 112.851 114.554 -0.087 0.000 2.962 182 T HA 0.048 4.421 4.350 0.038 0.000 0.270 182 T C 1.929 176.533 174.700 -0.160 0.000 1.088 182 T CA 1.039 62.907 62.100 -0.386 0.000 1.127 182 T CB -1.037 67.312 68.868 -0.866 0.000 0.883 182 T HN 0.947 nan 8.240 nan 0.000 0.493 183 A N 1.989 124.811 122.820 0.003 0.000 2.076 183 A HA 0.012 4.355 4.320 0.038 0.000 0.220 183 A C 2.662 180.345 177.584 0.165 0.000 1.160 183 A CA 1.723 53.823 52.037 0.105 0.000 0.653 183 A CB -1.163 17.901 19.000 0.107 0.000 0.801 183 A HN 0.833 nan 8.150 nan 0.000 0.455 184 V N -2.189 117.808 119.914 0.139 0.000 2.594 184 V HA -0.198 3.945 4.120 0.038 0.000 0.253 184 V C 1.577 177.804 176.094 0.223 0.000 1.069 184 V CA 2.316 64.701 62.300 0.140 0.000 1.082 184 V CB -0.743 31.092 31.823 0.020 0.000 0.680 184 V HN 0.419 nan 8.190 nan 0.000 0.469 185 D N 0.430 120.977 120.400 0.244 0.000 2.194 185 D HA 0.021 4.684 4.640 0.038 0.000 0.204 185 D C 2.223 178.696 176.300 0.288 0.000 0.964 185 D CA 1.121 55.295 54.000 0.291 0.000 0.846 185 D CB 0.042 41.099 40.800 0.429 0.000 0.962 185 D HN 0.421 nan 8.370 nan 0.000 0.490 186 I N 0.421 121.170 120.570 0.298 0.000 2.233 186 I HA -0.195 3.998 4.170 0.038 0.000 0.243 186 I C 2.416 178.675 176.117 0.237 0.000 1.093 186 I CA 0.647 62.091 61.300 0.241 0.000 1.380 186 I CB -0.903 37.229 38.000 0.220 0.000 1.067 186 I HN 0.242 nan 8.210 nan 0.000 0.413 187 W N 2.495 123.866 121.300 0.117 0.000 2.301 187 W HA -0.298 4.384 4.660 0.037 0.000 0.325 187 W C 2.636 179.251 176.519 0.161 0.000 1.250 187 W CA 2.396 59.813 57.345 0.120 0.000 1.261 187 W CB -0.470 29.050 29.460 0.100 0.000 1.157 187 W HN 0.120 nan 8.180 nan 0.000 0.473 188 S N 1.155 117.121 115.700 0.443 0.000 2.370 188 S HA -0.240 4.252 4.470 0.038 0.000 0.226 188 S C 1.692 176.415 174.600 0.205 0.000 1.033 188 S CA 1.551 59.969 58.200 0.363 0.000 1.011 188 S CB -0.985 62.385 63.200 0.284 0.000 0.852 188 S HN 0.244 nan 8.310 nan 0.000 0.457 189 L N 2.388 123.701 121.223 0.150 0.000 2.017 189 L HA 0.033 4.395 4.340 0.038 0.000 0.208 189 L C 2.376 179.323 176.870 0.128 0.000 1.073 189 L CA 1.984 56.893 54.840 0.114 0.000 0.745 189 L CB -1.565 40.556 42.059 0.104 0.000 0.894 189 L HN 0.316 nan 8.230 nan 0.000 0.432 190 G N -0.987 107.858 108.800 0.075 0.000 2.556 190 G HA2 -0.363 3.620 3.960 0.038 0.000 0.220 190 G HA3 -0.363 3.620 3.960 0.038 0.000 0.220 190 G C 1.628 176.499 174.900 -0.049 0.000 1.156 190 G CA 1.339 46.446 45.100 0.012 0.000 0.766 190 G HN 0.556 nan 8.290 nan 0.000 0.583 191 C N 0.199 119.444 119.300 -0.092 0.000 2.425 191 C HA 0.089 4.571 4.460 0.038 0.000 0.277 191 C C 2.856 177.914 174.990 0.114 0.000 1.280 191 C CA 0.539 59.526 59.018 -0.051 0.000 1.744 191 C CB -0.984 26.832 27.740 0.127 0.000 1.989 191 C HN 0.482 nan 8.230 nan 0.000 0.491 192 I N -0.155 120.542 120.570 0.212 0.000 2.353 192 I HA -0.126 4.066 4.170 0.038 0.000 0.248 192 I C 2.436 178.680 176.117 0.211 0.000 1.119 192 I CA 1.091 62.514 61.300 0.205 0.000 1.417 192 I CB -0.569 37.485 38.000 0.090 0.000 1.078 192 I HN 0.217 nan 8.210 nan 0.000 0.421 193 F N 2.623 122.592 119.950 0.031 0.000 2.025 193 F HA -0.326 4.222 4.527 0.036 0.000 0.297 193 F C 2.553 178.334 175.800 -0.030 0.000 1.132 193 F CA 1.465 59.479 58.000 0.023 0.000 1.191 193 F CB -1.022 37.976 39.000 -0.004 0.000 0.963 193 F HN 0.055 nan 8.300 nan 0.000 0.481 194 A N -0.090 122.589 122.820 -0.234 0.000 1.915 194 A HA -0.351 3.991 4.320 0.038 0.000 0.220 194 A C 2.287 179.739 177.584 -0.220 0.000 1.198 194 A CA 2.305 54.112 52.037 -0.383 0.000 0.647 194 A CB -1.328 17.410 19.000 -0.436 0.000 0.825 194 A HN 0.653 nan 8.150 nan 0.000 0.456 195 E N -0.941 119.203 120.200 -0.094 0.000 2.077 195 E HA -0.189 4.183 4.350 0.038 0.000 0.193 195 E C 2.111 178.723 176.600 0.020 0.000 0.989 195 E CA 1.333 57.717 56.400 -0.027 0.000 0.800 195 E CB -0.215 29.536 29.700 0.084 0.000 0.746 195 E HN 0.656 nan 8.360 nan 0.000 0.452 196 M N 0.043 119.695 119.600 0.087 0.000 2.080 196 M HA -0.199 4.303 4.480 0.038 0.000 0.260 196 M C 2.304 178.648 176.300 0.074 0.000 1.068 196 M CA 1.300 56.680 55.300 0.133 0.000 1.109 196 M CB -0.125 32.624 32.600 0.250 0.000 1.342 196 M HN 0.135 nan 8.290 nan 0.000 0.405 197 V N -0.071 119.849 119.914 0.011 0.000 2.270 197 V HA -0.233 3.909 4.120 0.038 0.000 0.245 197 V C 2.495 178.546 176.094 -0.071 0.000 1.043 197 V CA 2.373 64.645 62.300 -0.047 0.000 1.014 197 V CB -1.060 30.651 31.823 -0.187 0.000 0.645 197 V HN 0.648 nan 8.190 nan 0.000 0.447 198 T N -3.049 111.439 114.554 -0.110 0.000 3.057 198 T HA 0.059 4.431 4.350 0.038 0.000 0.254 198 T C 1.013 175.663 174.700 -0.084 0.000 1.094 198 T CA 0.242 62.273 62.100 -0.115 0.000 1.088 198 T CB -0.076 68.690 68.868 -0.169 0.000 0.934 198 T HN 0.503 nan 8.240 nan 0.000 0.497 199 R N -0.053 120.412 120.500 -0.057 0.000 3.656 199 R HA -0.104 4.259 4.340 0.038 0.000 0.297 199 R C -0.122 176.151 176.300 -0.045 0.000 1.166 199 R CA 0.512 56.591 56.100 -0.035 0.000 0.799 199 R CB -2.083 28.198 30.300 -0.033 0.000 1.285 199 R HN 0.469 nan 8.270 nan 0.000 0.477 200 R N -0.107 120.348 120.500 -0.074 0.000 2.584 200 R HA 0.557 4.919 4.340 0.038 0.000 0.276 200 R C -0.841 175.376 176.300 -0.140 0.000 1.046 200 R CA -0.128 55.911 56.100 -0.102 0.000 0.906 200 R CB 1.713 31.931 30.300 -0.137 0.000 1.215 200 R HN 0.193 nan 8.270 nan 0.000 0.449 201 A N 3.240 125.967 122.820 -0.155 0.000 2.567 201 A HA -0.038 4.304 4.320 0.038 0.000 0.240 201 A C 1.037 178.387 177.584 -0.389 0.000 1.053 201 A CA -0.022 51.872 52.037 -0.239 0.000 0.755 201 A CB 0.179 18.923 19.000 -0.427 0.000 0.978 201 A HN 0.718 nan 8.150 nan 0.000 0.507 202 L N 2.661 123.611 121.223 -0.454 0.000 2.027 202 L HA 0.122 4.484 4.340 0.038 0.000 0.206 202 L C 0.193 176.548 176.870 -0.858 0.000 1.074 202 L CA 1.895 56.282 54.840 -0.754 0.000 0.745 202 L CB -0.320 41.147 42.059 -0.986 0.000 0.898 202 L HN 0.595 nan 8.230 nan 0.000 0.433 203 F N 1.121 120.861 119.950 -0.350 0.000 2.660 203 F HA 0.407 4.960 4.527 0.044 0.000 0.352 203 F C -2.143 173.297 175.800 -0.600 0.000 1.257 203 F CA -2.906 54.885 58.000 -0.348 0.000 1.200 203 F CB 0.287 39.189 39.000 -0.162 0.000 1.473 203 F HN 0.018 nan 8.300 nan 0.000 0.561 204 P HA 0.155 nan 4.420 nan 0.000 0.225 204 P C 0.592 177.458 177.300 -0.723 0.000 1.813 204 P CA 0.165 62.360 63.100 -1.508 0.000 1.013 204 P CB 0.349 31.245 31.700 -1.341 0.000 1.961 205 G N 2.282 110.878 108.800 -0.341 0.000 2.398 205 G HA2 0.047 4.030 3.960 0.038 0.000 0.246 205 G HA3 0.047 4.030 3.960 0.038 0.000 0.246 205 G C 0.729 175.728 174.900 0.164 0.000 1.289 205 G CA -0.363 44.718 45.100 -0.031 0.000 0.869 205 G HN 0.379 nan 8.290 nan 0.000 0.543 206 D N -0.287 120.162 120.400 0.082 0.000 2.340 206 D HA 0.054 4.717 4.640 0.038 0.000 0.217 206 D C 0.732 177.065 176.300 0.055 0.000 1.081 206 D CA 0.419 54.487 54.000 0.114 0.000 0.842 206 D CB 0.191 41.043 40.800 0.087 0.000 0.934 206 D HN 0.422 nan 8.370 nan 0.000 0.511 207 S N -1.428 114.282 115.700 0.016 0.000 2.661 207 S HA 0.242 4.734 4.470 0.038 0.000 0.268 207 S C 0.451 175.011 174.600 -0.066 0.000 1.162 207 S CA -0.777 57.410 58.200 -0.023 0.000 0.817 207 S CB 1.277 64.451 63.200 -0.044 0.000 1.141 207 S HN -0.106 nan 8.310 nan 0.000 0.477 208 E N -0.246 119.900 120.200 -0.090 0.000 2.106 208 E HA -0.013 4.360 4.350 0.038 0.000 0.192 208 E C 1.545 178.002 176.600 -0.239 0.000 0.984 208 E CA 1.088 57.413 56.400 -0.124 0.000 0.806 208 E CB -0.223 29.421 29.700 -0.092 0.000 0.750 208 E HN 0.498 nan 8.360 nan 0.000 0.458 209 I N 1.426 121.808 120.570 -0.313 0.000 2.406 209 I HA -0.180 4.012 4.170 0.038 0.000 0.249 209 I C 1.786 177.481 176.117 -0.703 0.000 1.122 209 I CA 1.329 62.264 61.300 -0.607 0.000 1.431 209 I CB -0.024 37.639 38.000 -0.561 0.000 1.087 209 I HN -0.037 nan 8.210 nan 0.000 0.424 210 D N -0.666 119.514 120.400 -0.366 0.000 2.117 210 D HA -0.259 4.403 4.640 0.038 0.000 0.198 210 D C 2.148 178.317 176.300 -0.217 0.000 0.982 210 D CA 1.096 54.962 54.000 -0.223 0.000 0.828 210 D CB -0.023 40.715 40.800 -0.103 0.000 0.967 210 D HN 0.275 nan 8.370 nan 0.000 0.464 211 Q N -0.241 119.441 119.800 -0.198 0.000 2.045 211 Q HA -0.151 4.211 4.340 0.038 0.000 0.206 211 Q C 1.996 177.809 176.000 -0.312 0.000 0.991 211 Q CA 1.328 57.023 55.803 -0.179 0.000 0.851 211 Q CB -0.704 27.975 28.738 -0.098 0.000 0.911 211 Q HN 0.361 nan 8.270 nan 0.000 0.418 212 L N -0.518 120.442 121.223 -0.438 0.000 2.017 212 L HA -0.110 4.253 4.340 0.038 0.000 0.208 212 L C 2.013 178.370 176.870 -0.855 0.000 1.073 212 L CA 1.681 56.112 54.840 -0.682 0.000 0.745 212 L CB -0.903 40.700 42.059 -0.760 0.000 0.894 212 L HN 0.277 nan 8.230 nan 0.000 0.432 213 F N 0.108 119.601 119.950 -0.762 0.000 2.161 213 F HA -0.172 4.377 4.527 0.036 0.000 0.300 213 F C 2.656 178.110 175.800 -0.577 0.000 1.089 213 F CA 1.055 58.690 58.000 -0.608 0.000 1.282 213 F CB -1.204 37.613 39.000 -0.304 0.000 1.010 213 F HN 0.148 nan 8.300 nan 0.000 0.485 214 R N 0.108 120.458 120.500 -0.251 0.000 2.120 214 R HA -0.142 4.220 4.340 0.038 0.000 0.234 214 R C 2.238 178.372 176.300 -0.276 0.000 1.123 214 R CA 1.405 57.376 56.100 -0.215 0.000 0.975 214 R CB -0.512 29.725 30.300 -0.106 0.000 0.866 214 R HN 0.289 nan 8.270 nan 0.000 0.446 215 I N -0.147 120.116 120.570 -0.512 0.000 2.202 215 I HA -0.251 3.942 4.170 0.038 0.000 0.242 215 I C 1.742 177.937 176.117 0.130 0.000 1.091 215 I CA 1.069 62.035 61.300 -0.555 0.000 1.368 215 I CB -0.253 37.510 38.000 -0.394 0.000 1.058 215 I HN 0.020 nan 8.210 nan 0.000 0.410 216 F N 1.231 121.169 119.950 -0.020 0.000 2.171 216 F HA -0.124 4.426 4.527 0.039 0.000 0.300 216 F C 2.641 178.439 175.800 -0.003 0.000 1.090 216 F CA 1.195 59.271 58.000 0.127 0.000 1.293 216 F CB -1.130 38.006 39.000 0.227 0.000 1.013 216 F HN -0.004 nan 8.300 nan 0.000 0.486 217 R N -0.853 119.533 120.500 -0.189 0.000 2.148 217 R HA -0.069 4.294 4.340 0.038 0.000 0.223 217 R C 1.952 178.193 176.300 -0.098 0.000 1.088 217 R CA 1.603 57.428 56.100 -0.459 0.000 0.985 217 R CB -0.364 29.474 30.300 -0.769 0.000 0.880 217 R HN 0.215 nan 8.270 nan 0.000 0.451 218 T N 0.374 114.949 114.554 0.035 0.000 2.953 218 T HA 0.120 4.492 4.350 0.038 0.000 0.247 218 T C 1.521 176.334 174.700 0.188 0.000 1.029 218 T CA 0.580 62.745 62.100 0.108 0.000 1.144 218 T CB 0.243 69.249 68.868 0.229 0.000 0.870 218 T HN 0.089 nan 8.240 nan 0.000 0.446 219 L N 0.507 121.891 121.223 0.267 0.000 2.640 219 L HA 0.442 4.805 4.340 0.038 0.000 0.230 219 L C 1.117 178.229 176.870 0.403 0.000 1.123 219 L CA -0.323 54.716 54.840 0.331 0.000 0.900 219 L CB -0.348 41.864 42.059 0.254 0.000 1.146 219 L HN 0.395 nan 8.230 nan 0.000 0.484 220 G N 0.295 109.312 108.800 0.363 0.000 2.690 220 G HA2 -0.184 3.798 3.960 0.038 0.000 0.686 220 G HA3 -0.184 3.798 3.960 0.038 0.000 0.686 220 G C -0.351 174.696 174.900 0.244 0.000 1.277 220 G CA -0.840 44.446 45.100 0.310 0.000 0.799 220 G HN -0.068 nan 8.290 nan 0.000 0.613 221 T N 4.383 118.982 114.554 0.075 0.000 2.814 221 T HA 0.532 4.904 4.350 0.038 0.000 0.297 221 T C -1.430 173.052 174.700 -0.364 0.000 0.956 221 T CA -0.007 61.901 62.100 -0.319 0.000 1.123 221 T CB 1.286 70.056 68.868 -0.165 0.000 0.902 221 T HN 0.635 nan 8.240 nan 0.000 0.528 222 P HA 0.363 nan 4.420 nan 0.000 0.274 222 P C -0.976 176.187 177.300 -0.229 0.000 1.231 222 P CA -0.419 62.351 63.100 -0.550 0.000 0.790 222 P CB 0.835 32.037 31.700 -0.830 0.000 0.951 223 D N -0.680 119.651 120.400 -0.115 0.000 2.798 223 D HA 0.171 4.833 4.640 0.038 0.000 0.308 223 D C 0.749 177.008 176.300 -0.068 0.000 1.187 223 D CA -0.556 53.392 54.000 -0.086 0.000 1.033 223 D CB 0.068 40.844 40.800 -0.041 0.000 1.445 223 D HN 0.084 nan 8.370 nan 0.000 0.550 224 E N -0.449 119.702 120.200 -0.082 0.000 2.265 224 E HA -0.043 4.330 4.350 0.038 0.000 0.196 224 E C 1.985 178.586 176.600 0.002 0.000 0.996 224 E CA 0.569 56.933 56.400 -0.060 0.000 0.832 224 E CB -0.138 29.517 29.700 -0.075 0.000 0.756 224 E HN 0.362 nan 8.360 nan 0.000 0.491 225 V N 1.166 121.087 119.914 0.011 0.000 2.244 225 V HA -0.207 3.935 4.120 0.038 0.000 0.244 225 V C 2.619 178.746 176.094 0.055 0.000 1.042 225 V CA 1.870 64.186 62.300 0.027 0.000 1.006 225 V CB -0.794 31.043 31.823 0.022 0.000 0.641 225 V HN 0.225 nan 8.190 nan 0.000 0.446 226 V N -4.716 115.247 119.914 0.080 0.000 2.871 226 V HA 0.017 4.160 4.120 0.038 0.000 0.256 226 V C 0.775 176.989 176.094 0.200 0.000 1.082 226 V CA 0.609 62.979 62.300 0.117 0.000 1.105 226 V CB -0.179 31.739 31.823 0.157 0.000 0.713 226 V HN 0.609 nan 8.190 nan 0.000 0.473 227 W N 2.122 123.402 121.300 -0.033 0.000 2.258 227 W HA 0.573 5.255 4.660 0.037 0.000 0.287 227 W C -3.390 173.098 176.519 -0.052 0.000 1.024 227 W CA -3.252 54.079 57.345 -0.023 0.000 1.377 227 W CB 0.912 30.348 29.460 -0.040 0.000 1.351 227 W HN 0.094 nan 8.180 nan 0.000 0.334 228 P HA 0.268 nan 4.420 nan 0.000 0.264 228 P C 0.866 178.181 177.300 0.026 0.000 1.193 228 P CA 2.252 65.404 63.100 0.087 0.000 0.763 228 P CB 0.851 32.604 31.700 0.089 0.000 0.810 229 G N 1.681 110.410 108.800 -0.118 0.000 2.194 229 G HA2 -0.301 3.681 3.960 0.038 0.000 0.236 229 G HA3 -0.301 3.681 3.960 0.038 0.000 0.236 229 G C 0.970 175.619 174.900 -0.420 0.000 0.987 229 G CA 0.152 45.141 45.100 -0.186 0.000 0.635 229 G HN 0.507 nan 8.290 nan 0.000 0.520 230 V N 1.813 121.336 119.914 -0.652 0.000 2.343 230 V HA -0.096 4.046 4.120 0.038 0.000 0.247 230 V C 3.058 178.597 176.094 -0.924 0.000 1.051 230 V CA 3.914 65.597 62.300 -1.028 0.000 1.036 230 V CB -0.520 30.638 31.823 -1.108 0.000 0.654 230 V HN 1.139 nan 8.190 nan 0.000 0.451 231 T N -1.864 112.133 114.554 -0.928 0.000 3.098 231 T HA -0.063 4.310 4.350 0.038 0.000 0.266 231 T C 1.333 175.688 174.700 -0.575 0.000 1.145 231 T CA 1.255 62.614 62.100 -1.234 0.000 1.092 231 T CB -0.406 68.023 68.868 -0.731 0.000 0.908 231 T HN 0.726 nan 8.240 nan 0.000 0.526 232 S N -0.250 115.225 115.700 -0.376 0.000 2.663 232 S HA 0.447 4.939 4.470 0.038 0.000 0.243 232 S C 0.434 174.963 174.600 -0.119 0.000 1.009 232 S CA -0.870 57.224 58.200 -0.177 0.000 0.988 232 S CB -0.433 62.688 63.200 -0.130 0.000 0.896 232 S HN 0.398 nan 8.310 nan 0.000 0.502 233 M N 1.953 121.460 119.600 -0.156 0.000 2.243 233 M HA 0.247 4.750 4.480 0.038 0.000 0.341 233 M C -1.578 174.737 176.300 0.025 0.000 1.130 233 M CA -1.765 53.497 55.300 -0.063 0.000 1.162 233 M CB 0.274 32.806 32.600 -0.114 0.000 1.497 233 M HN -0.036 nan 8.290 nan 0.000 0.456 234 P HA -0.184 nan 4.420 nan 0.000 0.216 234 P C 0.111 177.442 177.300 0.051 0.000 1.157 234 P CA 1.532 64.656 63.100 0.040 0.000 0.880 234 P CB 0.159 31.882 31.700 0.039 0.000 0.791 235 D N -3.370 117.078 120.400 0.081 0.000 2.424 235 D HA 0.051 4.714 4.640 0.038 0.000 0.220 235 D C 0.081 176.451 176.300 0.116 0.000 1.150 235 D CA -0.282 53.767 54.000 0.082 0.000 0.831 235 D CB -0.578 40.275 40.800 0.088 0.000 0.981 235 D HN 0.232 nan 8.370 nan 0.000 0.500 236 Y N 2.061 122.351 120.300 -0.015 0.000 2.359 236 Y HA 0.204 4.776 4.550 0.037 0.000 0.330 236 Y C -0.100 175.577 175.900 -0.372 0.000 1.143 236 Y CA -0.090 57.955 58.100 -0.091 0.000 1.318 236 Y CB 0.574 38.989 38.460 -0.076 0.000 1.234 236 Y HN -0.368 nan 8.280 nan 0.000 0.522 237 K N 7.401 126.807 120.400 -1.656 0.000 2.397 237 K HA 0.279 4.622 4.320 0.038 0.000 0.253 237 K C -2.357 173.523 176.600 -1.200 0.000 0.932 237 K CA -2.121 53.471 56.287 -1.157 0.000 0.795 237 K CB 1.579 33.482 32.500 -0.995 0.000 1.159 237 K HN 0.401 nan 8.250 nan 0.000 0.424 238 P HA -0.176 nan 4.420 nan 0.000 0.219 238 P C 1.002 178.165 177.300 -0.229 0.000 1.146 238 P CA 1.255 64.225 63.100 -0.216 0.000 0.808 238 P CB 0.283 31.941 31.700 -0.070 0.000 0.779 239 S N -2.449 113.089 115.700 -0.269 0.000 2.603 239 S HA -0.028 4.465 4.470 0.038 0.000 0.229 239 S C 0.608 175.191 174.600 -0.028 0.000 0.972 239 S CA -0.172 57.946 58.200 -0.137 0.000 0.935 239 S CB -1.221 61.918 63.200 -0.102 0.000 0.769 239 S HN -0.144 nan 8.310 nan 0.000 0.536 240 F N 3.733 123.612 119.950 -0.118 0.000 2.623 240 F HA 0.299 4.850 4.527 0.040 0.000 0.383 240 F C -1.909 173.737 175.800 -0.258 0.000 1.077 240 F CA -2.550 55.407 58.000 -0.072 0.000 1.268 240 F CB -0.729 38.281 39.000 0.017 0.000 1.053 240 F HN 0.096 nan 8.300 nan 0.000 0.571 241 P HA 0.069 nan 4.420 nan 0.000 0.269 241 P C -0.906 176.019 177.300 -0.625 0.000 1.215 241 P CA -0.151 62.511 63.100 -0.730 0.000 0.780 241 P CB 0.459 31.244 31.700 -1.524 0.000 0.898 242 K N 1.832 121.914 120.400 -0.531 0.000 2.419 242 K HA 0.232 4.575 4.320 0.038 0.000 0.244 242 K C -0.596 175.853 176.600 -0.253 0.000 1.045 242 K CA -0.317 55.812 56.287 -0.262 0.000 1.004 242 K CB 0.579 32.994 32.500 -0.142 0.000 1.376 242 K HN 0.471 nan 8.250 nan 0.000 0.460 243 W N 1.197 122.485 121.300 -0.021 0.000 2.303 243 W HA 0.408 5.094 4.660 0.044 0.000 0.334 243 W C 0.493 177.031 176.519 0.031 0.000 1.197 243 W CA -1.026 56.324 57.345 0.009 0.000 1.262 243 W CB 1.075 30.555 29.460 0.033 0.000 1.153 243 W HN 0.419 nan 8.180 nan 0.000 0.596 244 A N 2.839 125.831 122.820 0.288 0.000 2.316 244 A HA 0.435 4.778 4.320 0.038 0.000 0.284 244 A C 0.221 177.926 177.584 0.202 0.000 1.115 244 A CA -0.617 51.536 52.037 0.194 0.000 0.812 244 A CB 0.432 19.515 19.000 0.139 0.000 1.064 244 A HN 0.681 nan 8.150 nan 0.000 0.489 245 R N 1.011 121.621 120.500 0.183 0.000 2.543 245 R HA 0.178 4.540 4.340 0.038 0.000 0.277 245 R C -0.414 175.981 176.300 0.159 0.000 1.074 245 R CA -0.189 56.028 56.100 0.196 0.000 1.076 245 R CB 0.353 30.775 30.300 0.203 0.000 0.993 245 R HN 0.771 nan 8.270 nan 0.000 0.459 246 Q N 1.669 121.564 119.800 0.159 0.000 2.180 246 Q HA 0.172 4.535 4.340 0.038 0.000 0.241 246 Q C -0.691 175.408 176.000 0.164 0.000 0.970 246 Q CA -0.317 55.558 55.803 0.120 0.000 0.919 246 Q CB 0.916 29.692 28.738 0.063 0.000 1.222 246 Q HN 0.627 nan 8.270 nan 0.000 0.482 247 D N 0.263 120.736 120.400 0.123 0.000 2.304 247 D HA 0.086 4.749 4.640 0.038 0.000 0.250 247 D C 0.450 176.868 176.300 0.196 0.000 1.107 247 D CA -0.150 53.945 54.000 0.159 0.000 0.885 247 D CB 0.665 41.518 40.800 0.088 0.000 1.192 247 D HN 0.273 nan 8.370 nan 0.000 0.436 248 F N 1.210 121.132 119.950 -0.047 0.000 2.269 248 F HA -0.184 4.369 4.527 0.044 0.000 0.301 248 F C 2.742 178.481 175.800 -0.102 0.000 1.082 248 F CA 0.709 58.656 58.000 -0.089 0.000 1.360 248 F CB -0.565 38.371 39.000 -0.107 0.000 1.041 248 F HN 0.348 nan 8.300 nan 0.000 0.512 249 S N -0.530 115.226 115.700 0.092 0.000 2.419 249 S HA -0.248 4.245 4.470 0.038 0.000 0.233 249 S C 1.996 176.576 174.600 -0.034 0.000 1.016 249 S CA 1.345 59.551 58.200 0.011 0.000 0.974 249 S CB -0.405 62.806 63.200 0.017 0.000 0.786 249 S HN 0.324 nan 8.310 nan 0.000 0.492 250 K N 1.045 121.423 120.400 -0.036 0.000 2.243 250 K HA 0.213 4.556 4.320 0.038 0.000 0.201 250 K C 1.716 178.235 176.600 -0.135 0.000 1.051 250 K CA 0.924 57.170 56.287 -0.068 0.000 0.970 250 K CB -0.249 32.226 32.500 -0.042 0.000 0.755 250 K HN 0.312 nan 8.250 nan 0.000 0.465 251 V N 0.225 120.015 119.914 -0.207 0.000 2.379 251 V HA -0.051 4.092 4.120 0.038 0.000 0.243 251 V C 1.135 177.023 176.094 -0.343 0.000 1.035 251 V CA 1.221 63.322 62.300 -0.332 0.000 1.035 251 V CB 0.273 31.757 31.823 -0.565 0.000 0.673 251 V HN 0.255 nan 8.190 nan 0.000 0.457 252 V N -2.902 116.818 119.914 -0.323 0.000 2.611 252 V HA 0.416 4.559 4.120 0.038 0.000 0.286 252 V C -1.647 174.331 176.094 -0.193 0.000 1.118 252 V CA -1.502 60.622 62.300 -0.293 0.000 1.334 252 V CB 0.019 31.611 31.823 -0.385 0.000 1.555 252 V HN 0.247 nan 8.190 nan 0.000 0.594 253 P HA -0.130 nan 4.420 nan 0.000 0.218 253 P C -0.868 176.386 177.300 -0.076 0.000 1.154 253 P CA 2.294 65.335 63.100 -0.099 0.000 0.872 253 P CB -0.858 30.790 31.700 -0.087 0.000 0.790 254 P HA 0.026 nan 4.420 nan 0.000 0.235 254 P C 0.483 177.759 177.300 -0.041 0.000 1.177 254 P CA 0.293 63.364 63.100 -0.049 0.000 0.785 254 P CB -0.061 31.613 31.700 -0.043 0.000 0.885 255 L N 2.896 124.076 121.223 -0.072 0.000 2.540 255 L HA 0.019 4.382 4.340 0.038 0.000 0.276 255 L C 0.349 177.200 176.870 -0.032 0.000 1.212 255 L CA -0.106 54.693 54.840 -0.068 0.000 0.893 255 L CB -0.523 41.425 42.059 -0.186 0.000 1.138 255 L HN -0.011 nan 8.230 nan 0.000 0.491 256 D N 2.005 122.420 120.400 0.025 0.000 2.363 256 D HA -0.009 4.654 4.640 0.038 0.000 0.240 256 D C 0.803 177.115 176.300 0.020 0.000 1.236 256 D CA -0.022 54.005 54.000 0.045 0.000 0.927 256 D CB 0.460 41.322 40.800 0.103 0.000 1.150 256 D HN 0.635 nan 8.370 nan 0.000 0.458 257 E N -0.386 119.835 120.200 0.034 0.000 2.150 257 E HA -0.191 4.181 4.350 0.038 0.000 0.193 257 E C 1.056 177.678 176.600 0.037 0.000 0.985 257 E CA 1.402 57.816 56.400 0.022 0.000 0.814 257 E CB -0.182 29.534 29.700 0.027 0.000 0.752 257 E HN 0.468 nan 8.360 nan 0.000 0.466 258 D N -0.502 119.956 120.400 0.098 0.000 2.078 258 D HA -0.123 4.539 4.640 0.038 0.000 0.193 258 D C 1.886 178.152 176.300 -0.057 0.000 0.990 258 D CA 1.588 55.701 54.000 0.187 0.000 0.827 258 D CB -0.801 40.200 40.800 0.336 0.000 0.975 258 D HN 0.381 nan 8.370 nan 0.000 0.451 259 G N 1.118 109.726 108.800 -0.320 0.000 2.476 259 G HA2 -0.302 3.680 3.960 0.038 0.000 0.218 259 G HA3 -0.302 3.680 3.960 0.038 0.000 0.218 259 G C 1.674 176.327 174.900 -0.412 0.000 1.164 259 G CA 0.699 45.275 45.100 -0.874 0.000 0.768 259 G HN 0.258 nan 8.290 nan 0.000 0.560 260 R N 0.363 120.727 120.500 -0.227 0.000 2.092 260 R HA -0.007 4.356 4.340 0.038 0.000 0.231 260 R C 2.880 179.105 176.300 -0.125 0.000 1.119 260 R CA 1.272 57.308 56.100 -0.106 0.000 0.970 260 R CB -0.522 29.768 30.300 -0.016 0.000 0.864 260 R HN 0.440 nan 8.270 nan 0.000 0.440 261 S N 1.321 116.953 115.700 -0.113 0.000 2.356 261 S HA -0.103 4.390 4.470 0.038 0.000 0.223 261 S C 1.950 176.455 174.600 -0.159 0.000 1.032 261 S CA 0.779 58.928 58.200 -0.084 0.000 1.005 261 S CB -0.128 63.118 63.200 0.078 0.000 0.867 261 S HN 0.323 nan 8.310 nan 0.000 0.449 262 L N 0.539 121.540 121.223 -0.369 0.000 2.017 262 L HA -0.069 4.293 4.340 0.038 0.000 0.208 262 L C 2.557 179.300 176.870 -0.212 0.000 1.073 262 L CA 1.808 56.315 54.840 -0.556 0.000 0.745 262 L CB -0.597 40.958 42.059 -0.840 0.000 0.894 262 L HN 0.442 nan 8.230 nan 0.000 0.432 263 L N 0.176 121.350 121.223 -0.081 0.000 2.021 263 L HA -0.288 4.075 4.340 0.038 0.000 0.215 263 L C 2.904 179.762 176.870 -0.021 0.000 1.074 263 L CA 2.470 57.321 54.840 0.019 0.000 0.760 263 L CB -0.831 41.201 42.059 -0.045 0.000 0.889 263 L HN 0.520 nan 8.230 nan 0.000 0.433 264 S N -1.201 114.397 115.700 -0.170 0.000 2.370 264 S HA -0.312 4.180 4.470 0.038 0.000 0.226 264 S C 1.878 176.177 174.600 -0.502 0.000 1.033 264 S CA 1.620 59.544 58.200 -0.460 0.000 1.011 264 S CB -0.743 62.005 63.200 -0.752 0.000 0.852 264 S HN 0.735 nan 8.310 nan 0.000 0.457 265 Q N 0.139 119.670 119.800 -0.447 0.000 2.224 265 Q HA 0.106 4.468 4.340 0.038 0.000 0.203 265 Q C 2.174 177.983 176.000 -0.319 0.000 0.970 265 Q CA 1.389 56.867 55.803 -0.541 0.000 0.865 265 Q CB -0.328 28.283 28.738 -0.212 0.000 0.922 265 Q HN 0.666 nan 8.270 nan 0.000 0.445 266 M N -0.329 119.166 119.600 -0.176 0.000 2.506 266 M HA 0.012 4.515 4.480 0.038 0.000 0.260 266 M C 0.973 177.226 176.300 -0.078 0.000 1.104 266 M CA 0.861 56.125 55.300 -0.060 0.000 1.112 266 M CB 0.497 33.086 32.600 -0.018 0.000 1.401 266 M HN 0.119 nan 8.290 nan 0.000 0.473 267 L N -1.324 119.803 121.223 -0.159 0.000 3.066 267 L HA 0.244 4.607 4.340 0.038 0.000 0.265 267 L C -0.108 176.802 176.870 0.066 0.000 1.232 267 L CA -0.369 54.336 54.840 -0.226 0.000 1.031 267 L CB -0.300 41.565 42.059 -0.323 0.000 1.379 267 L HN 0.207 nan 8.230 nan 0.000 0.563 268 H N -1.178 117.931 119.070 0.064 0.000 3.001 268 H HA -0.076 4.503 4.556 0.038 0.000 0.334 268 H C 0.466 175.812 175.328 0.030 0.000 1.034 268 H CA -0.077 55.993 56.048 0.037 0.000 1.420 268 H CB 1.079 30.851 29.762 0.016 0.000 1.405 268 H HN 0.048 nan 8.280 nan 0.000 0.593 269 Y N 0.783 121.120 120.300 0.061 0.000 2.163 269 Y HA -0.180 4.394 4.550 0.039 0.000 0.288 269 Y C 1.409 176.631 175.900 -1.129 0.000 1.136 269 Y CA 1.298 59.167 58.100 -0.384 0.000 1.147 269 Y CB 0.003 38.345 38.460 -0.197 0.000 0.987 269 Y HN 0.639 nan 8.280 nan 0.000 0.509 270 D N 1.462 121.438 120.400 -0.707 0.000 2.346 270 D HA 0.018 4.681 4.640 0.038 0.000 0.260 270 D C -1.793 174.308 176.300 -0.331 0.000 1.252 270 D CA -2.088 51.419 54.000 -0.821 0.000 0.895 270 D CB 1.049 41.650 40.800 -0.331 0.000 1.097 270 D HN 0.083 nan 8.370 nan 0.000 0.489 271 P HA -0.143 nan 4.420 nan 0.000 0.221 271 P C 0.331 177.653 177.300 0.038 0.000 1.145 271 P CA 1.025 64.109 63.100 -0.028 0.000 0.795 271 P CB 0.261 31.991 31.700 0.051 0.000 0.775 272 N N -0.306 118.415 118.700 0.035 0.000 2.457 272 N HA -0.015 4.748 4.740 0.038 0.000 0.180 272 N C 1.543 177.086 175.510 0.054 0.000 1.050 272 N CA 0.552 53.635 53.050 0.054 0.000 0.906 272 N CB -0.205 38.319 38.487 0.062 0.000 0.968 272 N HN 0.226 nan 8.380 nan 0.000 0.445 273 K N 0.319 120.742 120.400 0.039 0.000 2.356 273 K HA 0.086 4.429 4.320 0.038 0.000 0.195 273 K C 0.525 177.263 176.600 0.230 0.000 1.037 273 K CA -0.073 56.258 56.287 0.073 0.000 1.014 273 K CB 0.400 32.849 32.500 -0.086 0.000 0.815 273 K HN 0.094 nan 8.250 nan 0.000 0.507 274 R N 2.028 122.638 120.500 0.184 0.000 2.491 274 R HA 0.145 4.508 4.340 0.038 0.000 0.283 274 R C -0.116 176.271 176.300 0.144 0.000 1.072 274 R CA -0.129 56.086 56.100 0.191 0.000 1.048 274 R CB 0.392 30.790 30.300 0.163 0.000 0.983 274 R HN 0.058 nan 8.270 nan 0.000 0.450 275 I N 3.395 124.032 120.570 0.112 0.000 2.752 275 I HA -0.076 4.117 4.170 0.038 0.000 0.287 275 I C 0.354 176.542 176.117 0.118 0.000 1.188 275 I CA 0.440 61.804 61.300 0.107 0.000 1.427 275 I CB 0.817 38.868 38.000 0.085 0.000 1.365 275 I HN 0.836 nan 8.210 nan 0.000 0.585 276 S N 5.748 121.518 115.700 0.117 0.000 2.614 276 S HA 0.330 4.823 4.470 0.038 0.000 0.265 276 S C 1.015 175.696 174.600 0.134 0.000 1.303 276 S CA -0.187 58.090 58.200 0.128 0.000 1.000 276 S CB 1.651 64.916 63.200 0.107 0.000 0.935 276 S HN 0.781 nan 8.310 nan 0.000 0.551 277 A N 1.495 124.411 122.820 0.160 0.000 1.933 277 A HA -0.089 4.254 4.320 0.038 0.000 0.218 277 A C 2.109 179.722 177.584 0.048 0.000 1.175 277 A CA 1.892 53.989 52.037 0.100 0.000 0.628 277 A CB -0.998 18.045 19.000 0.071 0.000 0.814 277 A HN 0.997 nan 8.150 nan 0.000 0.444 278 K N 0.189 120.623 120.400 0.057 0.000 2.026 278 K HA -0.007 4.336 4.320 0.038 0.000 0.208 278 K C 1.958 178.598 176.600 0.066 0.000 1.048 278 K CA 1.734 58.044 56.287 0.037 0.000 0.929 278 K CB -0.490 32.034 32.500 0.039 0.000 0.713 278 K HN 0.268 nan 8.250 nan 0.000 0.439 279 A N 0.700 123.575 122.820 0.092 0.000 1.972 279 A HA 0.008 4.350 4.320 0.038 0.000 0.219 279 A C 2.379 180.067 177.584 0.173 0.000 1.169 279 A CA 1.696 53.804 52.037 0.119 0.000 0.635 279 A CB -0.946 18.122 19.000 0.114 0.000 0.810 279 A HN 0.507 nan 8.150 nan 0.000 0.446 280 A N -0.251 122.674 122.820 0.175 0.000 1.969 280 A HA 0.016 4.358 4.320 0.038 0.000 0.218 280 A C 2.056 179.867 177.584 0.379 0.000 1.169 280 A CA 1.294 53.487 52.037 0.260 0.000 0.635 280 A CB -0.542 18.575 19.000 0.195 0.000 0.810 280 A HN 0.472 nan 8.150 nan 0.000 0.445 281 L N -1.027 120.301 121.223 0.174 0.000 2.191 281 L HA -0.151 4.211 4.340 0.038 0.000 0.212 281 L C 2.603 179.663 176.870 0.316 0.000 1.103 281 L CA 0.932 55.825 54.840 0.088 0.000 0.769 281 L CB -0.271 41.692 42.059 -0.160 0.000 0.908 281 L HN 0.425 nan 8.230 nan 0.000 0.438 282 A N -2.340 120.646 122.820 0.277 0.000 2.275 282 A HA -0.021 4.322 4.320 0.038 0.000 0.212 282 A C 0.855 178.609 177.584 0.283 0.000 1.201 282 A CA -0.202 51.984 52.037 0.249 0.000 0.843 282 A CB -0.594 18.497 19.000 0.151 0.000 0.873 282 A HN 0.298 nan 8.150 nan 0.000 0.492 283 H N 0.785 120.039 119.070 0.308 0.000 2.790 283 H HA 0.103 4.682 4.556 0.039 0.000 0.358 283 H C -1.747 173.693 175.328 0.187 0.000 1.103 283 H CA -1.101 55.075 56.048 0.213 0.000 1.426 283 H CB 1.149 31.020 29.762 0.181 0.000 1.424 283 H HN 0.005 nan 8.280 nan 0.000 0.599 284 P HA -0.178 nan 4.420 nan 0.000 0.220 284 P C 1.379 178.788 177.300 0.182 0.000 1.144 284 P CA 0.807 63.912 63.100 0.009 0.000 0.800 284 P CB -0.214 31.413 31.700 -0.123 0.000 0.772 285 F N -0.422 119.631 119.950 0.172 0.000 2.192 285 F HA -0.157 4.391 4.527 0.035 0.000 0.301 285 F C 1.372 177.011 175.800 -0.268 0.000 1.079 285 F CA 1.357 59.259 58.000 -0.163 0.000 1.303 285 F CB -0.619 38.088 39.000 -0.488 0.000 1.024 285 F HN -0.164 nan 8.300 nan 0.000 0.494 286 F N -0.341 119.681 119.950 0.119 0.000 2.693 286 F HA 0.165 4.713 4.527 0.035 0.000 0.303 286 F C 2.128 177.851 175.800 -0.129 0.000 1.097 286 F CA -0.058 57.888 58.000 -0.089 0.000 1.330 286 F CB -1.136 37.914 39.000 0.083 0.000 1.067 286 F HN -0.019 nan 8.300 nan 0.000 0.565 287 Q N 0.920 120.759 119.800 0.064 0.000 2.133 287 Q HA -0.246 4.117 4.340 0.038 0.000 0.208 287 Q C 1.005 176.975 176.000 -0.051 0.000 0.991 287 Q CA 2.001 57.810 55.803 0.011 0.000 0.867 287 Q CB -0.090 28.653 28.738 0.008 0.000 0.911 287 Q HN 0.460 nan 8.270 nan 0.000 0.417 288 D N -1.039 119.306 120.400 -0.092 0.000 2.501 288 D HA 0.035 4.697 4.640 0.038 0.000 0.226 288 D C 0.029 176.233 176.300 -0.159 0.000 1.198 288 D CA -0.267 53.666 54.000 -0.113 0.000 0.830 288 D CB -0.170 40.571 40.800 -0.098 0.000 1.014 288 D HN -0.006 nan 8.370 nan 0.000 0.496 289 V N 1.397 121.189 119.914 -0.203 0.000 2.763 289 V HA 0.335 4.478 4.120 0.038 0.000 0.306 289 V C 0.421 176.372 176.094 -0.238 0.000 1.059 289 V CA 0.885 63.027 62.300 -0.262 0.000 1.138 289 V CB 0.806 32.347 31.823 -0.470 0.000 0.940 289 V HN 0.621 nan 8.190 nan 0.000 0.489 290 T N 3.187 117.628 114.554 -0.188 0.000 2.742 290 T HA 0.481 4.854 4.350 0.038 0.000 0.282 290 T C -0.561 174.068 174.700 -0.119 0.000 1.025 290 T CA -0.876 61.140 62.100 -0.140 0.000 1.020 290 T CB 1.586 70.393 68.868 -0.103 0.000 1.317 290 T HN 0.623 nan 8.240 nan 0.000 0.538 291 K N 1.901 122.251 120.400 -0.083 0.000 2.606 291 K HA 0.423 4.766 4.320 0.038 0.000 0.196 291 K C -2.579 173.986 176.600 -0.058 0.000 1.048 291 K CA -1.751 54.500 56.287 -0.060 0.000 1.017 291 K CB 0.183 32.663 32.500 -0.033 0.000 1.413 291 K HN 0.398 nan 8.250 nan 0.000 0.568 292 P HA 0.010 nan 4.420 nan 0.000 0.272 292 P C -0.830 176.433 177.300 -0.062 0.000 1.240 292 P CA -0.676 62.384 63.100 -0.067 0.000 0.791 292 P CB 0.774 32.424 31.700 -0.084 0.000 0.978 293 V N -1.547 118.348 119.914 -0.032 0.000 2.483 293 V HA 0.679 4.822 4.120 0.038 0.000 0.295 293 V C -2.259 173.839 176.094 0.006 0.000 1.035 293 V CA -2.105 60.185 62.300 -0.016 0.000 0.896 293 V CB 0.969 32.790 31.823 -0.003 0.000 0.986 293 V HN 0.466 nan 8.190 nan 0.000 0.447 294 P HA 0.310 nan 4.420 nan 0.000 0.276 294 P C 0.217 177.611 177.300 0.155 0.000 1.261 294 P CA -0.004 63.138 63.100 0.071 0.000 0.800 294 P CB 1.081 32.705 31.700 -0.126 0.000 1.066 295 H N 0.685 119.868 119.070 0.188 0.000 2.261 295 H HA 0.037 4.614 4.556 0.035 0.000 0.301 295 H C 0.836 176.243 175.328 0.133 0.000 1.067 295 H CA 1.319 57.454 56.048 0.146 0.000 1.297 295 H CB -0.638 29.213 29.762 0.148 0.000 1.377 295 H HN 0.259 nan 8.280 nan 0.000 0.492 296 L N 0.000 121.311 121.223 0.146 0.000 2.949 296 L HA 0.000 4.363 4.340 0.038 0.000 0.249 296 L CA 0.000 54.870 54.840 0.051 0.000 0.813 296 L CB 0.000 42.062 42.059 0.005 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502