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 2yyy_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAKVLINGYG SIGKRVADAV SMQDDMEVIG VTKTKPDFEA RLAVEKGYKL DATA SEQUENCE FVAIPDNERV KLFEDAGIPV EGTILDIIED ADIVVDGAPK KIGKQNLENI DATA SEQUENCE YKPHKVKAIL QGGEKAKDVE DNFNALWSYN RCYGKDYVRV VSCNTTGLCR DATA SEQUENCE ILYAINSIAD IKKARIVLVR RAADPNDDKT GPVNAITPNP VTVPSHHGPD DATA SEQUENCE VVSVVPEFEG KILTSAVIVP TTLMHMHTLM VEVDGDVSRD DILEAIKKTP DATA SEQUENCE RIITVRAEDG FSSTAKIIEY GRDLGRLRYD INELVVWEES INVLENEIFL DATA SEQUENCE MQAVHQESIV IPENIDCIRA MLQMEEDNFK SIEKTNKAMG IQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3 A N 1.570 124.377 122.820 -0.022 0.000 2.540 3 A HA 0.295 4.614 4.320 -0.002 0.000 0.239 3 A C 0.190 177.753 177.584 -0.034 0.000 1.061 3 A CA 0.213 52.227 52.037 -0.037 0.000 0.758 3 A CB -0.109 18.861 19.000 -0.050 0.000 0.991 3 A HN 0.380 nan 8.150 nan 0.000 0.502 4 K N 2.321 122.694 120.400 -0.044 0.000 2.268 4 K HA 0.426 4.745 4.320 -0.002 0.000 0.276 4 K C -1.142 175.420 176.600 -0.063 0.000 1.080 4 K CA -0.308 55.954 56.287 -0.042 0.000 0.910 4 K CB 1.288 33.762 32.500 -0.043 0.000 1.163 4 K HN 0.417 nan 8.250 nan 0.000 0.465 5 V N 4.673 124.555 119.914 -0.054 0.000 2.398 5 V HA 0.278 4.397 4.120 -0.002 0.000 0.286 5 V C -0.502 175.544 176.094 -0.079 0.000 1.026 5 V CA -1.025 61.229 62.300 -0.077 0.000 0.868 5 V CB 1.370 33.154 31.823 -0.065 0.000 0.982 5 V HN 0.540 nan 8.190 nan 0.000 0.443 6 L N 6.514 127.668 121.223 -0.116 0.000 2.282 6 L HA 0.592 4.931 4.340 -0.002 0.000 0.288 6 L C -0.497 176.305 176.870 -0.113 0.000 1.033 6 L CA 0.011 54.777 54.840 -0.124 0.000 0.807 6 L CB 1.164 43.120 42.059 -0.171 0.000 1.209 6 L HN 0.422 nan 8.230 nan 0.000 0.423 7 I N 4.678 125.199 120.570 -0.082 0.000 2.297 7 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 7 I C -0.070 176.034 176.117 -0.021 0.000 1.033 7 I CA -0.205 61.060 61.300 -0.057 0.000 1.253 7 I CB 0.434 38.407 38.000 -0.044 0.000 1.396 7 I HN 0.633 nan 8.210 nan 0.000 0.476 8 N N 5.508 124.202 118.700 -0.010 0.000 2.678 8 N HA 0.507 5.246 4.740 -0.002 0.000 0.231 8 N C 0.063 175.609 175.510 0.059 0.000 1.038 8 N CA -0.024 53.051 53.050 0.041 0.000 0.932 8 N CB 0.572 39.126 38.487 0.112 0.000 1.176 8 N HN 0.844 nan 8.380 nan 0.000 0.511 9 G N 2.869 111.708 108.800 0.065 0.000 2.499 9 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.474 9 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.474 9 G C -0.989 173.953 174.900 0.071 0.000 1.044 9 G CA -0.868 44.271 45.100 0.066 0.000 1.316 9 G HN 0.487 nan 8.290 nan 0.000 0.617 10 Y N 2.534 122.810 120.300 -0.039 0.000 2.724 10 Y HA 0.470 5.019 4.550 -0.001 0.000 0.354 10 Y C 1.087 176.953 175.900 -0.056 0.000 1.270 10 Y CA 0.755 58.817 58.100 -0.064 0.000 1.902 10 Y CB -0.260 38.162 38.460 -0.064 0.000 1.981 10 Y HN 0.633 nan 8.280 nan 0.000 0.428 11 G N -0.176 108.533 108.800 -0.152 0.000 3.008 11 G HA2 0.153 4.112 3.960 -0.002 0.000 0.181 11 G HA3 0.153 4.112 3.960 -0.002 0.000 0.181 11 G C 0.747 175.525 174.900 -0.204 0.000 1.309 11 G CA -0.094 44.917 45.100 -0.148 0.000 1.009 11 G HN 0.289 nan 8.290 nan 0.000 0.584 12 S N -0.344 115.277 115.700 -0.131 0.000 2.359 12 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 12 S C 2.381 176.897 174.600 -0.140 0.000 1.035 12 S CA 1.068 59.191 58.200 -0.128 0.000 1.018 12 S CB -0.261 62.890 63.200 -0.081 0.000 0.876 12 S HN 0.364 nan 8.310 nan 0.000 0.448 13 I N 1.545 122.049 120.570 -0.111 0.000 2.193 13 I HA -0.051 4.118 4.170 -0.002 0.000 0.240 13 I C 2.792 178.830 176.117 -0.132 0.000 1.084 13 I CA 1.443 62.683 61.300 -0.100 0.000 1.365 13 I CB -2.188 35.777 38.000 -0.058 0.000 1.064 13 I HN 0.348 nan 8.210 nan 0.000 0.410 14 G N 2.380 111.094 108.800 -0.144 0.000 2.476 14 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 14 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 14 G C 1.649 176.383 174.900 -0.277 0.000 1.164 14 G CA 1.287 46.295 45.100 -0.154 0.000 0.768 14 G HN 0.565 nan 8.290 nan 0.000 0.560 15 K N 0.160 120.240 120.400 -0.534 0.000 2.148 15 K HA 0.039 4.358 4.320 -0.002 0.000 0.204 15 K C 2.430 178.844 176.600 -0.310 0.000 1.050 15 K CA 0.866 56.666 56.287 -0.813 0.000 0.942 15 K CB -0.226 31.611 32.500 -1.105 0.000 0.724 15 K HN 0.226 nan 8.250 nan 0.000 0.446 16 R N 0.912 121.285 120.500 -0.211 0.000 2.073 16 R HA 0.003 4.342 4.340 -0.002 0.000 0.229 16 R C 2.399 178.662 176.300 -0.062 0.000 1.120 16 R CA 1.136 57.175 56.100 -0.103 0.000 0.967 16 R CB -0.333 29.912 30.300 -0.091 0.000 0.862 16 R HN -0.001 nan 8.270 nan 0.000 0.436 17 V N 1.246 121.113 119.914 -0.079 0.000 2.407 17 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 17 V C 2.439 178.509 176.094 -0.041 0.000 1.055 17 V CA 1.930 64.197 62.300 -0.055 0.000 1.049 17 V CB -0.757 31.026 31.823 -0.067 0.000 0.662 17 V HN 0.399 nan 8.190 nan 0.000 0.455 18 A N 0.210 122.987 122.820 -0.072 0.000 1.883 18 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 18 A C 2.008 179.645 177.584 0.088 0.000 1.186 18 A CA 2.274 54.258 52.037 -0.088 0.000 0.624 18 A CB -0.685 18.132 19.000 -0.305 0.000 0.822 18 A HN 0.535 nan 8.150 nan 0.000 0.444 19 D N -0.246 120.229 120.400 0.125 0.000 2.144 19 D HA 0.027 4.666 4.640 -0.002 0.000 0.200 19 D C 2.195 178.559 176.300 0.107 0.000 0.978 19 D CA 1.399 55.511 54.000 0.186 0.000 0.833 19 D CB -0.410 40.474 40.800 0.140 0.000 0.961 19 D HN 0.430 nan 8.370 nan 0.000 0.470 20 A N 0.509 123.363 122.820 0.057 0.000 1.930 20 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 20 A C 2.483 180.091 177.584 0.040 0.000 1.175 20 A CA 0.956 53.017 52.037 0.039 0.000 0.627 20 A CB -0.659 18.352 19.000 0.017 0.000 0.815 20 A HN 0.128 nan 8.150 nan 0.000 0.443 21 V N 0.040 119.977 119.914 0.038 0.000 2.295 21 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 21 V C 2.773 178.905 176.094 0.063 0.000 1.049 21 V CA 2.370 64.692 62.300 0.037 0.000 1.024 21 V CB -0.880 30.957 31.823 0.023 0.000 0.648 21 V HN 0.560 nan 8.190 nan 0.000 0.447 22 S N -0.332 115.434 115.700 0.110 0.000 2.400 22 S HA -0.223 4.246 4.470 -0.002 0.000 0.232 22 S C 1.860 176.499 174.600 0.064 0.000 1.025 22 S CA 1.853 60.118 58.200 0.109 0.000 0.993 22 S CB -0.393 62.904 63.200 0.162 0.000 0.808 22 S HN 0.520 nan 8.310 nan 0.000 0.478 23 M N 0.801 120.437 119.600 0.059 0.000 2.374 23 M HA -0.005 4.474 4.480 -0.002 0.000 0.264 23 M C 0.400 176.719 176.300 0.032 0.000 1.067 23 M CA 0.687 56.012 55.300 0.041 0.000 1.103 23 M CB -0.161 32.462 32.600 0.040 0.000 1.402 23 M HN 0.189 nan 8.290 nan 0.000 0.444 24 Q N 1.272 121.092 119.800 0.032 0.000 2.394 24 Q HA -0.011 4.328 4.340 -0.002 0.000 0.248 24 Q C 0.504 176.517 176.000 0.022 0.000 0.992 24 Q CA 0.322 56.140 55.803 0.025 0.000 0.888 24 Q CB 0.345 29.096 28.738 0.022 0.000 1.257 24 Q HN 0.332 nan 8.270 nan 0.000 0.462 25 D N -0.426 119.985 120.400 0.019 0.000 2.350 25 D HA -0.096 4.543 4.640 -0.002 0.000 0.213 25 D C 0.162 176.470 176.300 0.014 0.000 1.031 25 D CA 0.393 54.403 54.000 0.016 0.000 0.861 25 D CB 0.159 40.968 40.800 0.015 0.000 0.926 25 D HN 0.503 nan 8.370 nan 0.000 0.520 26 D N 0.133 120.541 120.400 0.014 0.000 2.535 26 D HA 0.144 4.783 4.640 -0.002 0.000 0.229 26 D C 0.543 176.845 176.300 0.004 0.000 1.238 26 D CA -0.377 53.629 54.000 0.010 0.000 0.824 26 D CB -0.321 40.487 40.800 0.013 0.000 1.045 26 D HN 0.399 nan 8.370 nan 0.000 0.500 27 M N -1.198 118.406 119.600 0.006 0.000 2.644 27 M HA 0.639 5.118 4.480 -0.002 0.000 0.273 27 M C -1.819 174.491 176.300 0.015 0.000 1.253 27 M CA -0.845 54.456 55.300 0.001 0.000 0.852 27 M CB 2.891 35.485 32.600 -0.010 0.000 1.708 27 M HN -0.076 nan 8.290 nan 0.000 0.471 28 E N 0.285 120.495 120.200 0.017 0.000 2.392 28 E HA 0.658 5.007 4.350 -0.002 0.000 0.279 28 E C -1.828 174.803 176.600 0.050 0.000 0.964 28 E CA -1.173 55.252 56.400 0.042 0.000 0.777 28 E CB 2.541 32.262 29.700 0.035 0.000 1.249 28 E HN 0.496 nan 8.360 nan 0.000 0.449 29 V N 3.353 123.330 119.914 0.106 0.000 2.385 29 V HA 0.127 4.246 4.120 -0.002 0.000 0.269 29 V C 1.138 177.303 176.094 0.119 0.000 1.043 29 V CA -0.269 62.098 62.300 0.112 0.000 0.906 29 V CB 0.487 32.431 31.823 0.202 0.000 0.995 29 V HN 0.762 nan 8.190 nan 0.000 0.467 30 I N 1.959 122.564 120.570 0.058 0.000 3.728 30 I HA 0.622 4.791 4.170 -0.002 0.000 0.307 30 I C 0.795 176.986 176.117 0.122 0.000 1.276 30 I CA 0.405 61.745 61.300 0.066 0.000 1.285 30 I CB 0.208 38.209 38.000 0.002 0.000 1.038 30 I HN 0.626 nan 8.210 nan 0.000 0.445 31 G N 0.931 109.794 108.800 0.104 0.000 2.411 31 G HA2 0.476 4.435 3.960 -0.002 0.000 0.295 31 G HA3 0.476 4.435 3.960 -0.002 0.000 0.295 31 G C -1.412 173.528 174.900 0.067 0.000 1.542 31 G CA -0.050 45.172 45.100 0.205 0.000 0.814 31 G HN 0.366 nan 8.290 nan 0.000 0.557 32 V N -1.593 118.368 119.914 0.077 0.000 3.001 32 V HA 0.997 5.116 4.120 -0.002 0.000 0.314 32 V C 0.009 176.123 176.094 0.033 0.000 1.099 32 V CA -0.068 62.213 62.300 -0.032 0.000 0.989 32 V CB 1.658 33.332 31.823 -0.249 0.000 1.040 32 V HN 1.725 nan 8.190 nan 0.000 0.434 33 T N 0.412 114.991 114.554 0.042 0.000 2.907 33 T HA 0.789 5.138 4.350 -0.002 0.000 0.292 33 T C -0.790 173.952 174.700 0.070 0.000 1.043 33 T CA -0.801 61.326 62.100 0.046 0.000 1.003 33 T CB 2.221 71.114 68.868 0.042 0.000 1.084 33 T HN 0.886 nan 8.240 nan 0.000 0.483 34 K N 0.688 121.118 120.400 0.050 0.000 2.482 34 K HA 0.514 4.833 4.320 -0.002 0.000 0.257 34 K C 0.780 177.487 176.600 0.178 0.000 0.969 34 K CA -0.563 55.814 56.287 0.150 0.000 0.842 34 K CB 2.018 34.675 32.500 0.263 0.000 1.359 34 K HN 0.901 nan 8.250 nan 0.000 0.441 35 T N -2.499 112.194 114.554 0.233 0.000 2.990 35 T HA 0.216 4.565 4.350 -0.002 0.000 0.249 35 T C 0.144 175.077 174.700 0.388 0.000 1.039 35 T CA 0.292 62.549 62.100 0.263 0.000 1.036 35 T CB 0.322 69.271 68.868 0.134 0.000 0.994 35 T HN 0.313 nan 8.240 nan 0.000 0.489 36 K N 2.778 123.332 120.400 0.256 0.000 2.244 36 K HA 0.386 4.705 4.320 -0.002 0.000 0.260 36 K C -2.893 173.481 176.600 -0.376 0.000 0.951 36 K CA -2.345 53.911 56.287 -0.052 0.000 0.826 36 K CB 1.911 34.380 32.500 -0.052 0.000 1.108 36 K HN -0.002 nan 8.250 nan 0.000 0.433 37 P HA -0.012 nan 4.420 nan 0.000 0.230 37 P C -1.214 175.864 177.300 -0.370 0.000 1.791 37 P CA -0.023 62.452 63.100 -1.042 0.000 1.020 37 P CB -0.229 30.819 31.700 -1.087 0.000 1.977 38 D N 0.145 120.422 120.400 -0.206 0.000 2.616 38 D HA 0.102 4.741 4.640 -0.002 0.000 0.260 38 D C 1.120 177.405 176.300 -0.025 0.000 1.158 38 D CA -1.071 52.875 54.000 -0.090 0.000 1.085 38 D CB -0.169 40.562 40.800 -0.116 0.000 1.222 38 D HN 0.111 nan 8.370 nan 0.000 0.626 39 F N -0.984 118.971 119.950 0.008 0.000 2.365 39 F HA 0.136 4.662 4.527 -0.002 0.000 0.300 39 F C 1.585 177.425 175.800 0.068 0.000 1.090 39 F CA 0.728 58.746 58.000 0.029 0.000 1.408 39 F CB -0.529 38.486 39.000 0.025 0.000 1.060 39 F HN 0.229 nan 8.300 nan 0.000 0.534 40 E N 1.131 121.022 120.200 -0.514 0.000 2.112 40 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 40 E C 2.504 179.133 176.600 0.049 0.000 0.979 40 E CA 0.785 57.050 56.400 -0.226 0.000 0.814 40 E CB -0.271 29.213 29.700 -0.360 0.000 0.762 40 E HN 0.526 nan 8.360 nan 0.000 0.460 41 A N 1.729 124.556 122.820 0.013 0.000 1.902 41 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 41 A C 2.088 179.700 177.584 0.046 0.000 1.181 41 A CA 1.244 53.318 52.037 0.061 0.000 0.623 41 A CB -0.377 18.727 19.000 0.173 0.000 0.818 41 A HN 0.068 nan 8.150 nan 0.000 0.443 42 R N -1.359 119.180 120.500 0.065 0.000 2.081 42 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 42 R C 2.033 178.384 176.300 0.084 0.000 1.131 42 R CA 1.315 57.461 56.100 0.075 0.000 0.960 42 R CB -0.513 29.845 30.300 0.097 0.000 0.856 42 R HN 0.430 nan 8.270 nan 0.000 0.436 43 L N 0.795 122.095 121.223 0.130 0.000 2.042 43 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 43 L C 2.283 179.236 176.870 0.139 0.000 1.076 43 L CA 1.842 56.778 54.840 0.159 0.000 0.749 43 L CB -0.902 41.299 42.059 0.236 0.000 0.893 43 L HN 0.157 nan 8.230 nan 0.000 0.432 44 A N -1.340 121.513 122.820 0.054 0.000 1.892 44 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 44 A C 2.327 179.928 177.584 0.029 0.000 1.188 44 A CA 2.233 54.216 52.037 -0.090 0.000 0.631 44 A CB -1.057 17.554 19.000 -0.647 0.000 0.822 44 A HN 0.271 nan 8.150 nan 0.000 0.447 45 V N 0.185 120.095 119.914 -0.007 0.000 2.358 45 V HA -0.188 3.932 4.120 -0.002 0.000 0.246 45 V C 2.510 178.600 176.094 -0.007 0.000 1.047 45 V CA 2.030 64.325 62.300 -0.009 0.000 1.035 45 V CB -0.721 31.096 31.823 -0.010 0.000 0.658 45 V HN 0.511 nan 8.190 nan 0.000 0.452 46 E N 0.347 120.556 120.200 0.016 0.000 2.153 46 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 46 E C 2.136 178.729 176.600 -0.013 0.000 0.988 46 E CA 0.962 57.368 56.400 0.010 0.000 0.811 46 E CB -0.230 29.492 29.700 0.036 0.000 0.746 46 E HN 0.583 nan 8.360 nan 0.000 0.466 47 K N -0.717 119.678 120.400 -0.008 0.000 2.439 47 K HA 0.009 4.328 4.320 -0.002 0.000 0.197 47 K C 1.140 177.581 176.600 -0.266 0.000 1.041 47 K CA 0.629 56.863 56.287 -0.088 0.000 0.970 47 K CB 0.282 32.786 32.500 0.006 0.000 0.773 47 K HN 0.243 nan 8.250 nan 0.000 0.479 48 G N 0.290 108.970 108.800 -0.200 0.000 2.179 48 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 48 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 48 G C -0.322 174.443 174.900 -0.224 0.000 0.990 48 G CA -0.437 44.535 45.100 -0.213 0.000 0.646 48 G HN 0.143 nan 8.290 nan 0.000 0.517 49 Y N 1.275 121.551 120.300 -0.041 0.000 2.397 49 Y HA 0.469 5.018 4.550 -0.002 0.000 0.335 49 Y C 1.299 177.156 175.900 -0.072 0.000 1.213 49 Y CA -0.139 57.931 58.100 -0.049 0.000 1.391 49 Y CB 0.610 39.015 38.460 -0.092 0.000 1.293 49 Y HN 0.033 nan 8.280 nan 0.000 0.557 50 K N 2.973 123.459 120.400 0.142 0.000 2.339 50 K HA 0.256 4.575 4.320 -0.002 0.000 0.286 50 K C -0.990 175.588 176.600 -0.036 0.000 1.050 50 K CA -0.448 55.845 56.287 0.010 0.000 0.956 50 K CB 0.483 33.038 32.500 0.090 0.000 0.990 50 K HN 0.374 nan 8.250 nan 0.000 0.475 51 L N 4.897 125.978 121.223 -0.238 0.000 2.282 51 L HA 0.468 4.807 4.340 -0.002 0.000 0.288 51 L C -1.373 175.217 176.870 -0.467 0.000 1.033 51 L CA 0.003 54.708 54.840 -0.226 0.000 0.807 51 L CB 0.312 42.265 42.059 -0.178 0.000 1.209 51 L HN 0.419 nan 8.230 nan 0.000 0.423 52 F N 3.564 123.407 119.950 -0.179 0.000 2.538 52 F HA 0.575 5.101 4.527 -0.002 0.000 0.325 52 F C -0.020 175.601 175.800 -0.299 0.000 1.066 52 F CA -1.089 56.785 58.000 -0.209 0.000 0.946 52 F CB 1.863 40.779 39.000 -0.140 0.000 1.199 52 F HN 0.052 nan 8.300 nan 0.000 0.473 53 V N 2.422 122.228 119.914 -0.180 0.000 2.530 53 V HA 0.210 4.329 4.120 -0.002 0.000 0.282 53 V C 0.828 176.874 176.094 -0.080 0.000 1.048 53 V CA 0.073 62.195 62.300 -0.296 0.000 0.997 53 V CB 0.908 32.514 31.823 -0.362 0.000 0.987 53 V HN 1.022 nan 8.190 nan 0.000 0.477 54 A N 5.499 128.291 122.820 -0.046 0.000 2.014 54 A HA 0.163 4.482 4.320 -0.002 0.000 0.218 54 A C 0.842 178.422 177.584 -0.007 0.000 1.163 54 A CA 0.881 52.917 52.037 -0.002 0.000 0.652 54 A CB -0.171 18.845 19.000 0.026 0.000 0.808 54 A HN 0.686 nan 8.150 nan 0.000 0.449 55 I N 1.026 121.593 120.570 -0.005 0.000 2.377 55 I HA 0.256 4.425 4.170 -0.002 0.000 0.293 55 I C -2.204 173.910 176.117 -0.006 0.000 0.987 55 I CA -2.478 58.821 61.300 -0.002 0.000 1.185 55 I CB 2.068 40.077 38.000 0.014 0.000 1.341 55 I HN 0.005 nan 8.210 nan 0.000 0.455 56 P HA 0.107 nan 4.420 nan 0.000 0.244 56 P C -1.168 176.135 177.300 0.005 0.000 1.769 56 P CA 0.112 63.211 63.100 -0.002 0.000 1.102 56 P CB 0.094 31.794 31.700 -0.000 0.000 1.937 57 D N 1.690 122.095 120.400 0.008 0.000 2.686 57 D HA 0.146 4.785 4.640 -0.002 0.000 0.249 57 D C 0.595 176.907 176.300 0.020 0.000 1.260 57 D CA -0.526 53.484 54.000 0.017 0.000 0.910 57 D CB 0.794 41.609 40.800 0.026 0.000 1.323 57 D HN -0.064 nan 8.370 nan 0.000 0.561 58 N N 1.682 120.393 118.700 0.019 0.000 2.331 58 N HA -0.106 4.633 4.740 -0.002 0.000 0.180 58 N C 1.129 176.657 175.510 0.031 0.000 1.019 58 N CA 0.446 53.508 53.050 0.020 0.000 0.881 58 N CB 0.478 38.974 38.487 0.016 0.000 0.972 58 N HN 0.433 nan 8.380 nan 0.000 0.435 59 E N 0.824 121.044 120.200 0.034 0.000 2.106 59 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 59 E C 1.920 178.562 176.600 0.069 0.000 0.984 59 E CA 0.773 57.199 56.400 0.043 0.000 0.806 59 E CB -0.018 29.703 29.700 0.035 0.000 0.750 59 E HN 0.208 nan 8.360 nan 0.000 0.458 60 R N 0.953 121.502 120.500 0.081 0.000 2.075 60 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 60 R C 2.275 178.699 176.300 0.207 0.000 1.126 60 R CA 0.836 57.025 56.100 0.148 0.000 0.963 60 R CB -0.748 29.636 30.300 0.139 0.000 0.858 60 R HN -0.018 nan 8.270 nan 0.000 0.435 61 V N 1.008 120.976 119.914 0.089 0.000 2.324 61 V HA -0.281 3.838 4.120 -0.002 0.000 0.250 61 V C 2.263 178.432 176.094 0.125 0.000 1.060 61 V CA 2.252 64.581 62.300 0.048 0.000 1.042 61 V CB -0.529 31.287 31.823 -0.011 0.000 0.650 61 V HN 0.315 nan 8.190 nan 0.000 0.450 62 K N -0.207 120.251 120.400 0.096 0.000 2.097 62 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 62 K C 1.888 178.548 176.600 0.099 0.000 1.049 62 K CA 1.274 57.608 56.287 0.079 0.000 0.933 62 K CB -0.473 32.056 32.500 0.049 0.000 0.717 62 K HN 0.278 nan 8.250 nan 0.000 0.442 63 L N -0.019 121.278 121.223 0.122 0.000 2.043 63 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 63 L C 1.842 178.752 176.870 0.066 0.000 1.075 63 L CA 1.732 56.620 54.840 0.081 0.000 0.752 63 L CB -0.496 41.605 42.059 0.071 0.000 0.891 63 L HN 0.182 nan 8.230 nan 0.000 0.432 64 F N -0.163 119.782 119.950 -0.009 0.000 2.113 64 F HA -0.177 4.349 4.527 -0.002 0.000 0.297 64 F C 2.477 178.266 175.800 -0.018 0.000 1.103 64 F CA 1.538 59.529 58.000 -0.016 0.000 1.248 64 F CB -0.595 38.389 39.000 -0.026 0.000 0.999 64 F HN 0.152 nan 8.300 nan 0.000 0.475 65 E N -0.065 120.242 120.200 0.177 0.000 2.118 65 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 65 E C 1.663 178.292 176.600 0.049 0.000 0.992 65 E CA 1.451 57.902 56.400 0.084 0.000 0.804 65 E CB -0.243 29.489 29.700 0.054 0.000 0.741 65 E HN 0.357 nan 8.360 nan 0.000 0.458 66 D N 0.273 120.698 120.400 0.041 0.000 2.178 66 D HA -0.077 4.562 4.640 -0.002 0.000 0.202 66 D C 1.564 177.863 176.300 -0.000 0.000 0.974 66 D CA 0.988 54.998 54.000 0.016 0.000 0.841 66 D CB -0.096 40.710 40.800 0.011 0.000 0.953 66 D HN 0.145 nan 8.370 nan 0.000 0.478 67 A N -0.245 122.567 122.820 -0.014 0.000 2.238 67 A HA 0.384 4.703 4.320 -0.002 0.000 0.208 67 A C 1.714 179.290 177.584 -0.014 0.000 1.177 67 A CA 0.972 52.985 52.037 -0.039 0.000 0.804 67 A CB -0.352 18.581 19.000 -0.112 0.000 0.823 67 A HN 0.228 nan 8.150 nan 0.000 0.482 68 G N -0.678 108.127 108.800 0.009 0.000 2.160 68 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.251 68 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.251 68 G C -0.015 174.902 174.900 0.027 0.000 1.008 68 G CA 0.388 45.498 45.100 0.016 0.000 0.724 68 G HN 0.534 nan 8.290 nan 0.000 0.514 69 I N 1.712 122.314 120.570 0.054 0.000 2.312 69 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 69 I C -1.913 174.258 176.117 0.089 0.000 1.008 69 I CA -2.501 58.851 61.300 0.085 0.000 1.226 69 I CB 1.597 39.685 38.000 0.147 0.000 1.371 69 I HN -0.141 nan 8.210 nan 0.000 0.468 70 P HA 0.075 nan 4.420 nan 0.000 0.267 70 P C -0.572 176.684 177.300 -0.074 0.000 1.209 70 P CA 0.006 63.093 63.100 -0.023 0.000 0.763 70 P CB 0.644 32.319 31.700 -0.043 0.000 0.816 71 V N 0.477 120.318 119.914 -0.122 0.000 2.864 71 V HA 0.488 4.607 4.120 -0.002 0.000 0.314 71 V C 0.673 176.570 176.094 -0.329 0.000 1.073 71 V CA -0.603 61.538 62.300 -0.265 0.000 0.956 71 V CB 2.533 34.167 31.823 -0.315 0.000 1.023 71 V HN 0.192 nan 8.190 nan 0.000 0.435 72 E N 1.820 121.659 120.200 -0.603 0.000 2.474 72 E HA 0.452 4.801 4.350 -0.002 0.000 0.195 72 E C 0.824 177.202 176.600 -0.369 0.000 1.039 72 E CA 1.010 57.030 56.400 -0.634 0.000 0.881 72 E CB 0.683 29.680 29.700 -1.172 0.000 0.970 72 E HN 1.346 nan 8.360 nan 0.000 0.486 73 G N 0.558 109.210 108.800 -0.247 0.000 2.250 73 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.252 73 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.252 73 G C -0.258 174.721 174.900 0.132 0.000 1.325 73 G CA -0.298 44.820 45.100 0.030 0.000 1.091 73 G HN 0.184 nan 8.290 nan 0.000 0.476 74 T N -2.047 112.621 114.554 0.189 0.000 2.938 74 T HA 0.590 4.939 4.350 -0.002 0.000 0.285 74 T C 1.639 176.386 174.700 0.078 0.000 1.028 74 T CA 0.456 62.618 62.100 0.103 0.000 1.005 74 T CB 1.677 70.558 68.868 0.020 0.000 1.157 74 T HN 1.608 nan 8.240 nan 0.000 0.550 75 I N 0.592 121.149 120.570 -0.021 0.000 2.236 75 I HA -0.151 4.018 4.170 -0.002 0.000 0.249 75 I C 2.002 178.004 176.117 -0.192 0.000 1.102 75 I CA 1.623 62.843 61.300 -0.132 0.000 1.365 75 I CB -0.574 37.381 38.000 -0.076 0.000 1.051 75 I HN 0.692 nan 8.210 nan 0.000 0.420 76 L N -0.101 121.050 121.223 -0.118 0.000 2.275 76 L HA -0.142 4.197 4.340 -0.002 0.000 0.215 76 L C 1.556 178.358 176.870 -0.114 0.000 1.119 76 L CA 0.894 55.655 54.840 -0.132 0.000 0.790 76 L CB -0.840 41.200 42.059 -0.033 0.000 0.919 76 L HN 0.284 nan 8.230 nan 0.000 0.443 77 D N -0.311 120.042 120.400 -0.079 0.000 2.355 77 D HA -0.033 4.606 4.640 -0.002 0.000 0.218 77 D C 1.657 177.864 176.300 -0.156 0.000 1.004 77 D CA 0.831 54.814 54.000 -0.029 0.000 0.880 77 D CB 0.875 41.761 40.800 0.143 0.000 0.911 77 D HN 0.305 nan 8.370 nan 0.000 0.528 78 I N -0.271 120.065 120.570 -0.390 0.000 4.624 78 I HA 0.046 4.215 4.170 -0.002 0.000 0.327 78 I C 1.422 177.331 176.117 -0.347 0.000 1.295 78 I CA -0.054 60.936 61.300 -0.518 0.000 1.267 78 I CB 0.449 37.688 38.000 -1.267 0.000 1.249 78 I HN -0.282 nan 8.210 nan 0.000 0.440 79 I N 1.498 121.874 120.570 -0.322 0.000 2.264 79 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 79 I C 2.058 178.064 176.117 -0.184 0.000 1.111 79 I CA 1.945 63.080 61.300 -0.275 0.000 1.382 79 I CB -0.370 37.386 38.000 -0.407 0.000 1.060 79 I HN 0.286 nan 8.210 nan 0.000 0.418 80 E N -0.232 119.882 120.200 -0.143 0.000 2.347 80 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 80 E C 1.087 177.653 176.600 -0.056 0.000 1.008 80 E CA 0.879 57.248 56.400 -0.050 0.000 0.852 80 E CB -0.121 29.580 29.700 0.001 0.000 0.783 80 E HN 0.571 nan 8.360 nan 0.000 0.505 81 D N 0.605 120.952 120.400 -0.088 0.000 2.348 81 D HA 0.048 4.687 4.640 -0.002 0.000 0.211 81 D C 0.365 176.617 176.300 -0.080 0.000 0.998 81 D CA 0.204 54.160 54.000 -0.073 0.000 0.873 81 D CB 0.163 40.919 40.800 -0.073 0.000 0.925 81 D HN 0.030 nan 8.370 nan 0.000 0.524 82 A N 0.861 123.619 122.820 -0.103 0.000 2.363 82 A HA 0.154 4.473 4.320 -0.002 0.000 0.270 82 A C 0.877 178.405 177.584 -0.094 0.000 1.121 82 A CA -0.415 51.558 52.037 -0.108 0.000 0.800 82 A CB 0.746 19.661 19.000 -0.142 0.000 1.052 82 A HN -0.169 nan 8.150 nan 0.000 0.493 83 D N 0.496 120.840 120.400 -0.093 0.000 2.183 83 D HA 0.062 4.701 4.640 -0.002 0.000 0.203 83 D C 0.315 176.537 176.300 -0.130 0.000 0.969 83 D CA 1.565 55.505 54.000 -0.100 0.000 0.842 83 D CB 0.204 40.949 40.800 -0.091 0.000 0.957 83 D HN 0.550 nan 8.370 nan 0.000 0.484 84 I N -0.269 120.213 120.570 -0.146 0.000 2.918 84 I HA 0.157 4.326 4.170 -0.002 0.000 0.301 84 I C -1.758 174.232 176.117 -0.212 0.000 1.312 84 I CA -0.740 60.448 61.300 -0.186 0.000 1.007 84 I CB 2.487 40.374 38.000 -0.187 0.000 1.281 84 I HN -0.419 nan 8.210 nan 0.000 0.440 85 V N 6.562 126.298 119.914 -0.296 0.000 2.417 85 V HA 0.407 4.526 4.120 -0.002 0.000 0.291 85 V C -0.356 175.550 176.094 -0.313 0.000 1.024 85 V CA -0.697 61.389 62.300 -0.357 0.000 0.861 85 V CB 1.540 32.964 31.823 -0.664 0.000 0.985 85 V HN 0.410 nan 8.190 nan 0.000 0.436 86 V N 4.366 124.154 119.914 -0.209 0.000 2.348 86 V HA 0.222 4.341 4.120 -0.002 0.000 0.270 86 V C 0.292 176.322 176.094 -0.107 0.000 1.037 86 V CA -0.321 61.888 62.300 -0.151 0.000 0.872 86 V CB 1.230 32.986 31.823 -0.113 0.000 1.002 86 V HN 0.909 nan 8.190 nan 0.000 0.464 87 D N 4.266 124.625 120.400 -0.068 0.000 2.312 87 D HA 0.234 4.873 4.640 -0.002 0.000 0.252 87 D C 0.686 177.003 176.300 0.030 0.000 1.150 87 D CA 0.049 54.079 54.000 0.050 0.000 0.870 87 D CB 1.999 42.916 40.800 0.195 0.000 1.153 87 D HN 0.663 nan 8.370 nan 0.000 0.457 88 G N 2.482 111.300 108.800 0.030 0.000 3.993 88 G HA2 0.436 4.395 3.960 -0.002 0.000 0.294 88 G HA3 0.436 4.395 3.960 -0.002 0.000 0.294 88 G C 0.318 175.229 174.900 0.018 0.000 1.043 88 G CA -0.010 45.094 45.100 0.007 0.000 0.839 88 G HN 0.621 nan 8.290 nan 0.000 0.516 89 A N 0.816 123.659 122.820 0.038 0.000 2.313 89 A HA 0.733 5.052 4.320 -0.002 0.000 0.261 89 A C -2.011 175.585 177.584 0.020 0.000 1.090 89 A CA -0.941 51.115 52.037 0.031 0.000 0.807 89 A CB 0.306 19.328 19.000 0.035 0.000 1.055 89 A HN 0.203 nan 8.150 nan 0.000 0.492 90 P HA 0.114 nan 4.420 nan 0.000 0.270 90 P C -0.353 176.952 177.300 0.009 0.000 1.223 90 P CA -0.315 62.792 63.100 0.012 0.000 0.785 90 P CB 0.345 32.052 31.700 0.011 0.000 0.923 91 K N 2.212 122.618 120.400 0.010 0.000 2.511 91 K HA -0.120 4.199 4.320 -0.002 0.000 0.280 91 K C 0.341 176.938 176.600 -0.005 0.000 1.008 91 K CA 0.419 56.708 56.287 0.004 0.000 1.050 91 K CB 0.018 32.521 32.500 0.005 0.000 0.889 91 K HN 0.332 nan 8.250 nan 0.000 0.484 92 K N 1.941 122.334 120.400 -0.011 0.000 3.263 92 K HA -0.225 4.094 4.320 -0.002 0.000 0.334 92 K C 1.288 177.874 176.600 -0.025 0.000 0.718 92 K CA 2.040 58.315 56.287 -0.020 0.000 1.468 92 K CB -1.799 30.689 32.500 -0.021 0.000 1.215 92 K HN 0.728 nan 8.250 nan 0.000 0.478 93 I N 0.941 121.501 120.570 -0.018 0.000 2.617 93 I HA -0.085 4.084 4.170 -0.002 0.000 0.256 93 I C 2.415 178.513 176.117 -0.032 0.000 1.167 93 I CA 1.427 62.711 61.300 -0.027 0.000 1.469 93 I CB -0.460 37.532 38.000 -0.014 0.000 1.098 93 I HN 0.385 nan 8.210 nan 0.000 0.436 94 G N 1.493 110.290 108.800 -0.004 0.000 2.446 94 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.217 94 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.217 94 G C 1.696 176.586 174.900 -0.017 0.000 1.168 94 G CA 0.978 46.093 45.100 0.025 0.000 0.771 94 G HN 0.184 nan 8.290 nan 0.000 0.551 95 K N 0.716 121.095 120.400 -0.035 0.000 2.057 95 K HA -0.010 4.309 4.320 -0.002 0.000 0.206 95 K C 2.621 179.155 176.600 -0.110 0.000 1.050 95 K CA 1.413 57.663 56.287 -0.063 0.000 0.935 95 K CB -0.531 31.939 32.500 -0.050 0.000 0.715 95 K HN 0.469 nan 8.250 nan 0.000 0.439 96 Q N 0.113 119.851 119.800 -0.104 0.000 2.030 96 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 96 Q C 1.786 177.659 176.000 -0.212 0.000 0.986 96 Q CA 1.723 57.450 55.803 -0.127 0.000 0.843 96 Q CB -0.325 28.355 28.738 -0.096 0.000 0.904 96 Q HN 0.347 nan 8.270 nan 0.000 0.420 97 N N 0.790 119.323 118.700 -0.277 0.000 2.166 97 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 97 N C 1.736 176.726 175.510 -0.867 0.000 1.019 97 N CA 0.742 53.452 53.050 -0.567 0.000 0.856 97 N CB -0.349 37.785 38.487 -0.589 0.000 0.993 97 N HN 0.135 nan 8.380 nan 0.000 0.426 98 L N 1.739 122.652 121.223 -0.516 0.000 1.989 98 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 98 L C 1.886 178.572 176.870 -0.307 0.000 1.071 98 L CA 1.856 56.501 54.840 -0.325 0.000 0.749 98 L CB -0.483 41.480 42.059 -0.160 0.000 0.890 98 L HN 0.003 nan 8.230 nan 0.000 0.431 99 E N -0.255 119.798 120.200 -0.244 0.000 2.107 99 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 99 E C 1.967 178.476 176.600 -0.153 0.000 0.982 99 E CA 0.930 57.223 56.400 -0.177 0.000 0.809 99 E CB -0.400 29.219 29.700 -0.134 0.000 0.756 99 E HN 0.594 nan 8.360 nan 0.000 0.459 100 N N -0.098 118.495 118.700 -0.178 0.000 2.368 100 N HA 0.069 4.808 4.740 -0.002 0.000 0.176 100 N C 1.833 177.284 175.510 -0.097 0.000 1.021 100 N CA 0.672 53.644 53.050 -0.129 0.000 0.888 100 N CB 0.530 38.943 38.487 -0.123 0.000 0.995 100 N HN 0.222 nan 8.380 nan 0.000 0.437 101 I N -1.437 119.027 120.570 -0.175 0.000 3.650 101 I HA 0.018 4.187 4.170 -0.002 0.000 0.261 101 I C 1.264 177.478 176.117 0.162 0.000 1.154 101 I CA -0.004 61.283 61.300 -0.023 0.000 1.418 101 I CB -0.086 37.801 38.000 -0.189 0.000 1.539 101 I HN -0.178 nan 8.210 nan 0.000 0.449 102 Y N 2.071 122.405 120.300 0.057 0.000 2.145 102 Y HA -0.110 4.439 4.550 -0.002 0.000 0.286 102 Y C 2.487 178.469 175.900 0.136 0.000 1.145 102 Y CA 0.852 59.012 58.100 0.100 0.000 1.148 102 Y CB -1.052 37.469 38.460 0.103 0.000 0.981 102 Y HN 0.017 nan 8.280 nan 0.000 0.507 103 K N -0.459 120.021 120.400 0.134 0.000 2.025 103 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 103 K C -0.378 176.265 176.600 0.072 0.000 1.049 103 K CA 1.664 57.997 56.287 0.076 0.000 0.933 103 K CB -1.332 31.108 32.500 -0.100 0.000 0.714 103 K HN 0.220 nan 8.250 nan 0.000 0.438 104 P HA -0.153 nan 4.420 nan 0.000 0.218 104 P C 0.546 177.752 177.300 -0.156 0.000 1.148 104 P CA 1.222 64.270 63.100 -0.086 0.000 0.822 104 P CB 0.057 31.674 31.700 -0.137 0.000 0.784 105 H N -0.820 118.282 119.070 0.053 0.000 2.539 105 H HA 0.178 4.733 4.556 -0.002 0.000 0.267 105 H C 0.267 175.631 175.328 0.060 0.000 0.982 105 H CA 0.326 56.404 56.048 0.051 0.000 1.146 105 H CB -0.173 29.621 29.762 0.054 0.000 1.382 105 H HN 0.147 nan 8.280 nan 0.000 0.577 106 K N 0.512 121.009 120.400 0.161 0.000 3.148 106 K HA -0.139 4.180 4.320 -0.002 0.000 0.267 106 K C -0.466 176.200 176.600 0.111 0.000 0.996 106 K CA 0.269 56.636 56.287 0.133 0.000 0.737 106 K CB -1.520 31.019 32.500 0.064 0.000 1.308 106 K HN 0.062 nan 8.250 nan 0.000 0.470 107 V N 0.554 120.566 119.914 0.163 0.000 2.628 107 V HA 0.275 4.394 4.120 -0.002 0.000 0.306 107 V C -0.054 176.043 176.094 0.004 0.000 1.045 107 V CA -0.937 61.392 62.300 0.050 0.000 0.905 107 V CB 1.618 33.458 31.823 0.030 0.000 0.997 107 V HN 0.278 nan 8.190 nan 0.000 0.436 108 K N 3.972 124.265 120.400 -0.179 0.000 2.414 108 K HA 0.586 4.905 4.320 -0.002 0.000 0.272 108 K C -0.256 176.203 176.600 -0.235 0.000 0.993 108 K CA 0.482 56.558 56.287 -0.353 0.000 0.964 108 K CB 1.067 33.375 32.500 -0.320 0.000 0.925 108 K HN 0.909 nan 8.250 nan 0.000 0.487 109 A N 3.106 125.830 122.820 -0.160 0.000 2.549 109 A HA 0.558 4.877 4.320 -0.002 0.000 0.297 109 A C -1.046 176.514 177.584 -0.040 0.000 1.061 109 A CA -0.797 51.148 52.037 -0.153 0.000 0.690 109 A CB 0.904 19.723 19.000 -0.301 0.000 1.287 109 A HN 0.641 nan 8.150 nan 0.000 0.402 110 I N 2.284 122.786 120.570 -0.114 0.000 2.377 110 I HA 0.379 4.548 4.170 -0.002 0.000 0.293 110 I C -0.513 175.602 176.117 -0.004 0.000 0.987 110 I CA -0.370 60.893 61.300 -0.061 0.000 1.185 110 I CB 1.427 39.351 38.000 -0.127 0.000 1.341 110 I HN 0.510 nan 8.210 nan 0.000 0.455 111 L N 5.435 126.686 121.223 0.046 0.000 2.344 111 L HA 0.461 4.800 4.340 -0.002 0.000 0.272 111 L C 0.027 176.922 176.870 0.042 0.000 1.035 111 L CA -1.001 53.877 54.840 0.062 0.000 0.807 111 L CB 1.165 43.272 42.059 0.080 0.000 1.237 111 L HN 0.501 nan 8.230 nan 0.000 0.442 112 Q N 0.588 120.411 119.800 0.039 0.000 2.189 112 Q HA 0.225 4.564 4.340 -0.002 0.000 0.193 112 Q C 1.122 177.151 176.000 0.047 0.000 1.034 112 Q CA -0.029 55.797 55.803 0.038 0.000 1.062 112 Q CB 0.618 29.372 28.738 0.027 0.000 1.118 112 Q HN 0.819 nan 8.270 nan 0.000 0.569 113 G N -0.325 108.509 108.800 0.056 0.000 2.509 113 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.218 113 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.218 113 G C 1.091 176.019 174.900 0.047 0.000 1.124 113 G CA 0.741 45.880 45.100 0.064 0.000 0.776 113 G HN 0.624 nan 8.290 nan 0.000 0.547 114 G N -0.062 108.760 108.800 0.037 0.000 2.534 114 G HA2 0.083 4.042 3.960 -0.002 0.000 0.217 114 G HA3 0.083 4.042 3.960 -0.002 0.000 0.217 114 G C 0.773 175.673 174.900 0.001 0.000 1.128 114 G CA 0.029 45.141 45.100 0.019 0.000 0.784 114 G HN 0.335 nan 8.290 nan 0.000 0.542 115 E N 0.518 120.724 120.200 0.011 0.000 2.385 115 E HA 0.312 4.661 4.350 -0.002 0.000 0.254 115 E C -0.064 176.534 176.600 -0.004 0.000 1.228 115 E CA -0.137 56.264 56.400 0.003 0.000 0.956 115 E CB 0.649 30.359 29.700 0.016 0.000 1.116 115 E HN 0.204 nan 8.360 nan 0.000 0.507 116 K N 0.071 120.465 120.400 -0.010 0.000 2.110 116 K HA 0.435 4.754 4.320 -0.002 0.000 0.263 116 K C 0.916 177.518 176.600 0.003 0.000 0.975 116 K CA -0.251 56.027 56.287 -0.014 0.000 0.895 116 K CB 1.281 33.766 32.500 -0.026 0.000 1.060 116 K HN 0.464 nan 8.250 nan 0.000 0.448 117 A N 2.818 125.640 122.820 0.004 0.000 1.927 117 A HA -0.267 4.052 4.320 -0.002 0.000 0.220 117 A C 1.928 179.520 177.584 0.013 0.000 1.185 117 A CA 2.129 54.175 52.037 0.014 0.000 0.639 117 A CB -0.616 18.390 19.000 0.009 0.000 0.820 117 A HN 0.891 nan 8.150 nan 0.000 0.451 118 K N -1.082 119.319 120.400 0.002 0.000 2.439 118 K HA -0.067 4.252 4.320 -0.002 0.000 0.197 118 K C 0.428 177.028 176.600 0.000 0.000 1.041 118 K CA 1.310 57.597 56.287 0.000 0.000 0.970 118 K CB -0.122 32.374 32.500 -0.008 0.000 0.773 118 K HN 0.223 nan 8.250 nan 0.000 0.479 119 D N 1.421 121.821 120.400 -0.000 0.000 2.317 119 D HA -0.033 4.606 4.640 -0.002 0.000 0.211 119 D C 0.867 177.171 176.300 0.006 0.000 0.966 119 D CA 0.811 54.807 54.000 -0.007 0.000 0.876 119 D CB 0.322 41.117 40.800 -0.009 0.000 0.927 119 D HN 0.282 nan 8.370 nan 0.000 0.519 120 V N -3.063 116.872 119.914 0.035 0.000 3.156 120 V HA 0.381 4.500 4.120 -0.002 0.000 0.311 120 V C 0.934 177.077 176.094 0.082 0.000 1.208 120 V CA -0.881 61.466 62.300 0.079 0.000 1.063 120 V CB 1.971 33.850 31.823 0.094 0.000 1.098 120 V HN -0.293 nan 8.190 nan 0.000 0.452 121 E N 0.103 120.370 120.200 0.112 0.000 2.158 121 E HA 0.110 4.459 4.350 -0.002 0.000 0.191 121 E C -0.060 176.578 176.600 0.063 0.000 0.982 121 E CA 1.183 57.633 56.400 0.084 0.000 0.823 121 E CB 0.268 30.020 29.700 0.086 0.000 0.766 121 E HN 0.792 nan 8.360 nan 0.000 0.468 122 D N -1.360 119.082 120.400 0.071 0.000 2.738 122 D HA 0.207 4.846 4.640 -0.002 0.000 0.308 122 D C -1.668 174.685 176.300 0.088 0.000 1.311 122 D CA -0.575 53.465 54.000 0.067 0.000 0.799 122 D CB 1.143 41.982 40.800 0.066 0.000 1.332 122 D HN -0.179 nan 8.370 nan 0.000 0.441 123 N N 0.702 119.456 118.700 0.090 0.000 2.352 123 N HA 0.336 5.075 4.740 -0.002 0.000 0.291 123 N C -1.314 174.278 175.510 0.138 0.000 1.040 123 N CA -0.335 52.780 53.050 0.109 0.000 0.864 123 N CB 2.031 40.554 38.487 0.061 0.000 1.440 123 N HN 0.237 nan 8.380 nan 0.000 0.483 124 F N 2.511 122.483 119.950 0.037 0.000 2.427 124 F HA 0.396 4.922 4.527 -0.002 0.000 0.346 124 F C -0.182 175.665 175.800 0.079 0.000 1.120 124 F CA -0.564 57.466 58.000 0.049 0.000 1.033 124 F CB 0.809 39.822 39.000 0.023 0.000 1.126 124 F HN 0.331 nan 8.300 nan 0.000 0.462 125 N N 4.196 122.571 118.700 -0.541 0.000 2.260 125 N HA 0.358 5.097 4.740 -0.002 0.000 0.293 125 N C -0.055 174.975 175.510 -0.800 0.000 1.058 125 N CA -0.047 52.756 53.050 -0.412 0.000 0.824 125 N CB 2.241 40.733 38.487 0.009 0.000 1.551 125 N HN 0.752 nan 8.380 nan 0.000 0.475 126 A N 3.398 125.885 122.820 -0.554 0.000 2.067 126 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 126 A C 1.849 179.143 177.584 -0.483 0.000 1.158 126 A CA 0.973 52.762 52.037 -0.413 0.000 0.661 126 A CB -0.275 18.717 19.000 -0.013 0.000 0.801 126 A HN 0.699 nan 8.150 nan 0.000 0.452 127 L N -3.570 117.347 121.223 -0.510 0.000 2.341 127 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 127 L C 2.155 178.629 176.870 -0.660 0.000 1.115 127 L CA 0.600 54.943 54.840 -0.829 0.000 0.820 127 L CB -0.153 41.241 42.059 -1.109 0.000 0.944 127 L HN 0.630 nan 8.230 nan 0.000 0.452 128 W N -1.698 119.443 121.300 -0.266 0.000 3.178 128 W HA 0.039 4.698 4.660 -0.002 0.000 0.241 128 W C 2.062 178.488 176.519 -0.155 0.000 1.122 128 W CA 0.432 57.694 57.345 -0.138 0.000 1.595 128 W CB 0.213 29.605 29.460 -0.115 0.000 0.918 128 W HN -0.043 nan 8.180 nan 0.000 0.700 129 S N -1.766 113.927 115.700 -0.012 0.000 2.846 129 S HA 0.085 4.554 4.470 -0.002 0.000 0.249 129 S C 0.843 175.404 174.600 -0.065 0.000 1.028 129 S CA -0.539 57.641 58.200 -0.034 0.000 1.043 129 S CB -0.961 62.215 63.200 -0.040 0.000 0.990 129 S HN 0.271 nan 8.310 nan 0.000 0.564 130 Y N 3.701 123.852 120.300 -0.248 0.000 2.114 130 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 130 Y C 1.959 177.926 175.900 0.112 0.000 1.165 130 Y CA 2.320 60.401 58.100 -0.032 0.000 1.148 130 Y CB -0.385 38.031 38.460 -0.073 0.000 0.972 130 Y HN 0.312 nan 8.280 nan 0.000 0.504 131 N N 0.240 119.090 118.700 0.251 0.000 2.120 131 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 131 N C 1.991 177.572 175.510 0.117 0.000 1.024 131 N CA 1.494 54.641 53.050 0.162 0.000 0.852 131 N CB -0.626 37.915 38.487 0.091 0.000 1.003 131 N HN 0.388 nan 8.380 nan 0.000 0.424 132 R N 0.597 121.151 120.500 0.089 0.000 2.096 132 R HA -0.015 4.324 4.340 -0.002 0.000 0.235 132 R C 1.327 177.676 176.300 0.081 0.000 1.127 132 R CA 1.088 57.232 56.100 0.073 0.000 0.968 132 R CB -0.208 30.124 30.300 0.053 0.000 0.861 132 R HN 0.230 nan 8.270 nan 0.000 0.440 133 C N -0.149 119.206 119.300 0.092 0.000 2.576 133 C HA 0.078 4.537 4.460 -0.002 0.000 0.267 133 C C 0.690 175.688 174.990 0.014 0.000 1.364 133 C CA -0.833 58.233 59.018 0.080 0.000 1.723 133 C CB -1.507 26.354 27.740 0.201 0.000 1.778 133 C HN 0.351 nan 8.230 nan 0.000 0.572 134 Y N 1.518 121.756 120.300 -0.103 0.000 2.729 134 Y HA 0.344 4.893 4.550 -0.002 0.000 0.331 134 Y C 1.413 177.259 175.900 -0.090 0.000 1.208 134 Y CA 1.473 59.493 58.100 -0.133 0.000 1.521 134 Y CB 0.017 38.434 38.460 -0.072 0.000 1.233 134 Y HN 0.478 nan 8.280 nan 0.000 0.539 135 G N 3.897 112.408 108.800 -0.482 0.000 2.189 135 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.267 135 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.267 135 G C 0.438 175.219 174.900 -0.199 0.000 0.975 135 G CA 0.165 45.060 45.100 -0.342 0.000 0.644 135 G HN 0.501 nan 8.290 nan 0.000 0.537 136 K N 0.206 120.508 120.400 -0.163 0.000 2.230 136 K HA 0.269 4.588 4.320 -0.002 0.000 0.253 136 K C 0.747 177.212 176.600 -0.226 0.000 1.008 136 K CA -0.014 56.192 56.287 -0.136 0.000 0.910 136 K CB 0.510 32.968 32.500 -0.070 0.000 0.994 136 K HN 0.070 nan 8.250 nan 0.000 0.495 137 D N -0.245 119.986 120.400 -0.282 0.000 2.323 137 D HA 0.013 4.652 4.640 -0.002 0.000 0.218 137 D C -0.262 175.531 176.300 -0.845 0.000 0.973 137 D CA 1.145 54.789 54.000 -0.594 0.000 0.890 137 D CB 0.253 40.636 40.800 -0.696 0.000 1.011 137 D HN 0.327 nan 8.370 nan 0.000 0.499 138 Y N 0.244 120.524 120.300 -0.032 0.000 2.327 138 Y HA 0.479 5.028 4.550 -0.002 0.000 0.325 138 Y C -0.384 175.511 175.900 -0.010 0.000 0.999 138 Y CA -0.852 57.238 58.100 -0.016 0.000 1.195 138 Y CB 1.864 40.333 38.460 0.015 0.000 1.132 138 Y HN -0.398 nan 8.280 nan 0.000 0.455 139 V N 3.427 123.405 119.914 0.106 0.000 2.876 139 V HA 0.546 4.665 4.120 -0.002 0.000 0.312 139 V C -0.682 175.457 176.094 0.074 0.000 1.085 139 V CA -1.289 61.055 62.300 0.074 0.000 0.945 139 V CB 2.676 34.514 31.823 0.024 0.000 1.017 139 V HN 0.639 nan 8.190 nan 0.000 0.428 140 R N 2.101 122.656 120.500 0.092 0.000 2.255 140 R HA 0.654 4.993 4.340 -0.002 0.000 0.326 140 R C -1.313 175.060 176.300 0.121 0.000 0.986 140 R CA -0.386 55.765 56.100 0.086 0.000 0.847 140 R CB 1.589 31.936 30.300 0.077 0.000 1.111 140 R HN 0.557 nan 8.270 nan 0.000 0.452 141 V N 6.627 126.600 119.914 0.098 0.000 2.455 141 V HA 0.076 4.195 4.120 -0.002 0.000 0.273 141 V C 0.751 176.925 176.094 0.132 0.000 1.045 141 V CA -0.400 61.992 62.300 0.152 0.000 0.976 141 V CB 1.026 32.903 31.823 0.090 0.000 0.993 141 V HN 0.638 nan 8.190 nan 0.000 0.475 142 V N 3.536 123.544 119.914 0.156 0.000 3.319 142 V HA 0.478 4.597 4.120 -0.002 0.000 0.303 142 V C 0.832 176.998 176.094 0.120 0.000 1.094 142 V CA -0.185 62.188 62.300 0.121 0.000 1.106 142 V CB 0.978 32.868 31.823 0.112 0.000 1.099 142 V HN 0.962 nan 8.190 nan 0.000 0.476 143 S N 0.990 116.760 115.700 0.117 0.000 2.587 143 S HA 0.016 4.485 4.470 -0.002 0.000 0.260 143 S C 1.472 176.163 174.600 0.152 0.000 1.353 143 S CA -0.065 58.212 58.200 0.129 0.000 0.995 143 S CB 0.257 63.543 63.200 0.143 0.000 0.912 143 S HN 1.642 nan 8.310 nan 0.000 0.568 144 C N 1.234 120.634 119.300 0.167 0.000 2.393 144 C HA -0.144 4.315 4.460 -0.002 0.000 0.276 144 C C 2.319 177.459 174.990 0.251 0.000 1.215 144 C CA 1.342 60.476 59.018 0.193 0.000 1.743 144 C CB -2.365 25.512 27.740 0.230 0.000 2.044 144 C HN 0.965 nan 8.230 nan 0.000 0.464 145 N N 1.111 119.978 118.700 0.277 0.000 2.084 145 N HA -0.101 4.638 4.740 -0.002 0.000 0.190 145 N C 1.834 177.486 175.510 0.235 0.000 1.030 145 N CA 2.089 55.322 53.050 0.305 0.000 0.849 145 N CB -0.408 38.175 38.487 0.159 0.000 1.012 145 N HN 0.583 nan 8.380 nan 0.000 0.423 146 T N -0.247 114.414 114.554 0.178 0.000 2.788 146 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 146 T C 1.920 176.718 174.700 0.163 0.000 1.044 146 T CA 1.334 63.520 62.100 0.143 0.000 1.139 146 T CB -0.473 68.466 68.868 0.119 0.000 0.867 146 T HN 0.281 nan 8.240 nan 0.000 0.454 147 T N 1.167 115.826 114.554 0.175 0.000 2.708 147 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 147 T C 2.279 177.096 174.700 0.195 0.000 1.037 147 T CA 1.382 63.587 62.100 0.174 0.000 1.146 147 T CB -0.875 68.087 68.868 0.157 0.000 0.865 147 T HN 0.517 nan 8.240 nan 0.000 0.435 148 G N 1.296 110.229 108.800 0.222 0.000 2.446 148 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.217 148 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.217 148 G C 1.518 176.577 174.900 0.264 0.000 1.168 148 G CA 0.554 45.794 45.100 0.234 0.000 0.771 148 G HN 0.440 nan 8.290 nan 0.000 0.551 149 L N -0.015 121.368 121.223 0.268 0.000 2.046 149 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 149 L C 3.070 180.089 176.870 0.247 0.000 1.077 149 L CA 0.775 55.738 54.840 0.204 0.000 0.747 149 L CB -0.576 41.539 42.059 0.093 0.000 0.896 149 L HN 0.253 nan 8.230 nan 0.000 0.432 150 C N -0.224 119.234 119.300 0.264 0.000 2.413 150 C HA -0.161 4.298 4.460 -0.002 0.000 0.276 150 C C 2.975 178.313 174.990 0.580 0.000 1.248 150 C CA 0.807 60.071 59.018 0.411 0.000 1.742 150 C CB -0.983 26.968 27.740 0.353 0.000 2.017 150 C HN 0.435 nan 8.230 nan 0.000 0.481 151 R N 0.011 120.723 120.500 0.352 0.000 2.062 151 R HA -0.074 4.265 4.340 -0.002 0.000 0.231 151 R C 2.066 178.549 176.300 0.306 0.000 1.136 151 R CA 1.325 57.590 56.100 0.274 0.000 0.948 151 R CB -0.560 29.838 30.300 0.164 0.000 0.845 151 R HN 0.407 nan 8.270 nan 0.000 0.430 152 I N 1.274 122.000 120.570 0.260 0.000 2.361 152 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 152 I C 1.882 178.151 176.117 0.253 0.000 1.133 152 I CA 1.337 62.768 61.300 0.218 0.000 1.413 152 I CB -0.057 38.045 38.000 0.171 0.000 1.073 152 I HN 0.110 nan 8.210 nan 0.000 0.424 153 L N -1.338 120.089 121.223 0.340 0.000 2.141 153 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 153 L C 2.443 179.686 176.870 0.621 0.000 1.094 153 L CA 1.309 56.392 54.840 0.404 0.000 0.763 153 L CB -0.880 41.422 42.059 0.405 0.000 0.908 153 L HN 0.291 nan 8.230 nan 0.000 0.437 154 Y N 0.840 121.483 120.300 0.571 0.000 2.145 154 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 154 Y C 2.541 178.499 175.900 0.096 0.000 1.145 154 Y CA 1.487 59.706 58.100 0.198 0.000 1.148 154 Y CB -0.222 38.114 38.460 -0.206 0.000 0.981 154 Y HN 0.113 nan 8.280 nan 0.000 0.507 155 A N 0.557 123.532 122.820 0.258 0.000 1.873 155 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 155 A C 2.295 179.904 177.584 0.042 0.000 1.193 155 A CA 2.291 54.408 52.037 0.134 0.000 0.629 155 A CB -1.232 17.857 19.000 0.149 0.000 0.826 155 A HN 0.587 nan 8.150 nan 0.000 0.447 156 I N -0.221 120.397 120.570 0.081 0.000 2.142 156 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 156 I C 2.525 178.661 176.117 0.031 0.000 1.078 156 I CA 1.570 62.898 61.300 0.047 0.000 1.343 156 I CB -0.528 37.499 38.000 0.045 0.000 1.046 156 I HN 0.517 nan 8.210 nan 0.000 0.405 157 N N 0.940 119.692 118.700 0.086 0.000 2.192 157 N HA -0.227 4.512 4.740 -0.002 0.000 0.188 157 N C 1.940 177.404 175.510 -0.076 0.000 1.013 157 N CA 1.846 54.948 53.050 0.087 0.000 0.863 157 N CB 0.048 38.712 38.487 0.296 0.000 0.990 157 N HN 0.411 nan 8.380 nan 0.000 0.430 158 S N 0.500 116.076 115.700 -0.206 0.000 2.469 158 S HA -0.104 4.365 4.470 -0.002 0.000 0.238 158 S C 1.879 176.418 174.600 -0.103 0.000 0.998 158 S CA 1.050 59.112 58.200 -0.229 0.000 0.957 158 S CB -0.474 62.562 63.200 -0.274 0.000 0.764 158 S HN 0.589 nan 8.310 nan 0.000 0.514 159 I N -3.336 117.200 120.570 -0.058 0.000 4.403 159 I HA 0.726 4.895 4.170 -0.002 0.000 0.331 159 I C 0.326 176.433 176.117 -0.017 0.000 1.327 159 I CA -0.496 60.785 61.300 -0.032 0.000 1.175 159 I CB 0.652 38.639 38.000 -0.021 0.000 1.165 159 I HN 0.337 nan 8.210 nan 0.000 0.413 160 A N 0.572 123.387 122.820 -0.009 0.000 2.608 160 A HA 0.594 4.913 4.320 -0.002 0.000 0.292 160 A C -1.883 175.713 177.584 0.020 0.000 1.066 160 A CA -0.574 51.464 52.037 0.001 0.000 0.676 160 A CB 1.114 20.110 19.000 -0.006 0.000 1.277 160 A HN 0.084 nan 8.150 nan 0.000 0.413 161 D N 1.066 121.480 120.400 0.024 0.000 2.264 161 D HA 0.468 5.107 4.640 -0.002 0.000 0.250 161 D C -0.145 176.170 176.300 0.026 0.000 1.113 161 D CA 0.369 54.398 54.000 0.050 0.000 0.871 161 D CB 1.107 41.934 40.800 0.045 0.000 1.167 161 D HN 0.427 nan 8.370 nan 0.000 0.447 162 I N 2.397 122.989 120.570 0.038 0.000 2.441 162 I HA 0.039 4.208 4.170 -0.002 0.000 0.287 162 I C 1.778 177.858 176.117 -0.061 0.000 1.049 162 I CA 0.044 61.307 61.300 -0.062 0.000 1.381 162 I CB 1.196 39.069 38.000 -0.212 0.000 1.409 162 I HN 0.309 nan 8.210 nan 0.000 0.523 163 K N 4.844 125.196 120.400 -0.080 0.000 2.240 163 K HA 0.165 4.484 4.320 -0.002 0.000 0.202 163 K C 0.221 176.767 176.600 -0.091 0.000 1.053 163 K CA 0.574 56.823 56.287 -0.063 0.000 0.973 163 K CB 0.493 32.963 32.500 -0.050 0.000 0.924 163 K HN 0.405 nan 8.250 nan 0.000 0.477 164 K N 0.252 120.580 120.400 -0.120 0.000 2.565 164 K HA 0.401 4.720 4.320 -0.002 0.000 0.251 164 K C -2.099 174.404 176.600 -0.162 0.000 0.956 164 K CA -0.319 55.891 56.287 -0.129 0.000 0.809 164 K CB 2.115 34.561 32.500 -0.090 0.000 1.267 164 K HN 0.177 nan 8.250 nan 0.000 0.438 165 A N 4.480 127.186 122.820 -0.190 0.000 2.287 165 A HA 0.675 4.994 4.320 -0.002 0.000 0.317 165 A C -0.877 176.624 177.584 -0.138 0.000 1.220 165 A CA -0.717 51.208 52.037 -0.186 0.000 0.835 165 A CB 0.555 19.407 19.000 -0.248 0.000 1.180 165 A HN 0.703 nan 8.150 nan 0.000 0.500 166 R N 1.998 122.430 120.500 -0.114 0.000 2.310 166 R HA 0.626 4.965 4.340 -0.002 0.000 0.324 166 R C -1.415 174.842 176.300 -0.070 0.000 0.955 166 R CA -0.205 55.846 56.100 -0.082 0.000 0.830 166 R CB 1.419 31.683 30.300 -0.060 0.000 1.154 166 R HN 0.675 nan 8.270 nan 0.000 0.458 167 I N 2.383 122.906 120.570 -0.079 0.000 2.582 167 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 167 I C -0.679 175.380 176.117 -0.097 0.000 1.066 167 I CA -0.975 60.273 61.300 -0.087 0.000 1.053 167 I CB 2.411 40.328 38.000 -0.138 0.000 1.241 167 I HN 0.189 nan 8.210 nan 0.000 0.421 168 V N 6.599 126.472 119.914 -0.068 0.000 2.495 168 V HA 0.475 4.594 4.120 -0.002 0.000 0.298 168 V C -0.549 175.499 176.094 -0.077 0.000 1.031 168 V CA -0.600 61.655 62.300 -0.075 0.000 0.871 168 V CB 1.808 33.614 31.823 -0.029 0.000 0.988 168 V HN 0.367 nan 8.190 nan 0.000 0.432 169 L N 5.548 126.681 121.223 -0.149 0.000 2.287 169 L HA 0.554 4.893 4.340 -0.002 0.000 0.287 169 L C -0.222 176.616 176.870 -0.052 0.000 1.022 169 L CA -0.182 54.588 54.840 -0.117 0.000 0.814 169 L CB 1.820 43.652 42.059 -0.379 0.000 1.217 169 L HN 0.384 nan 8.230 nan 0.000 0.420 170 V N 4.293 124.243 119.914 0.060 0.000 2.294 170 V HA 0.458 4.577 4.120 -0.002 0.000 0.272 170 V C 0.281 176.443 176.094 0.114 0.000 1.027 170 V CA -0.649 61.688 62.300 0.062 0.000 0.823 170 V CB 0.653 32.520 31.823 0.074 0.000 1.030 170 V HN 0.638 nan 8.190 nan 0.000 0.457 171 R N 3.097 123.643 120.500 0.077 0.000 2.486 171 R HA 0.621 4.960 4.340 -0.002 0.000 0.286 171 R C 0.151 176.620 176.300 0.282 0.000 0.999 171 R CA -0.975 55.226 56.100 0.168 0.000 0.993 171 R CB 1.580 31.838 30.300 -0.070 0.000 1.084 171 R HN 0.781 nan 8.270 nan 0.000 0.487 172 R N 1.111 121.889 120.500 0.463 0.000 2.594 172 R HA 0.211 4.550 4.340 -0.002 0.000 0.272 172 R C 0.417 176.828 176.300 0.186 0.000 1.074 172 R CA 0.410 56.646 56.100 0.227 0.000 1.105 172 R CB 0.406 30.781 30.300 0.126 0.000 1.008 172 R HN 0.694 nan 8.270 nan 0.000 0.472 173 A N 2.081 124.977 122.820 0.127 0.000 1.898 173 A HA 0.311 4.630 4.320 -0.002 0.000 0.214 173 A C 0.774 178.417 177.584 0.098 0.000 1.183 173 A CA 1.130 53.229 52.037 0.104 0.000 0.622 173 A CB -0.316 18.732 19.000 0.080 0.000 0.824 173 A HN 0.964 nan 8.150 nan 0.000 0.444 174 A N -0.113 122.762 122.820 0.091 0.000 2.488 174 A HA 0.543 4.862 4.320 -0.002 0.000 0.298 174 A C -1.547 176.083 177.584 0.077 0.000 1.044 174 A CA -0.757 51.327 52.037 0.078 0.000 0.693 174 A CB 0.767 19.808 19.000 0.068 0.000 1.272 174 A HN 0.141 nan 8.150 nan 0.000 0.402 175 D N 2.751 123.191 120.400 0.067 0.000 2.419 175 D HA 0.149 4.788 4.640 -0.002 0.000 0.236 175 D C -1.399 174.947 176.300 0.077 0.000 1.165 175 D CA -0.860 53.179 54.000 0.065 0.000 0.882 175 D CB 0.660 41.484 40.800 0.041 0.000 1.201 175 D HN 0.189 nan 8.370 nan 0.000 0.443 176 P HA -0.183 nan 4.420 nan 0.000 0.217 176 P C 1.125 178.474 177.300 0.083 0.000 1.151 176 P CA 1.252 64.414 63.100 0.104 0.000 0.849 176 P CB 0.062 31.845 31.700 0.138 0.000 0.787 177 N N -1.123 117.621 118.700 0.073 0.000 2.459 177 N HA -0.117 4.622 4.740 -0.002 0.000 0.181 177 N C 0.279 175.835 175.510 0.076 0.000 1.046 177 N CA 0.708 53.807 53.050 0.082 0.000 0.904 177 N CB -0.608 37.928 38.487 0.082 0.000 0.964 177 N HN 0.075 nan 8.380 nan 0.000 0.444 178 D N 2.114 122.553 120.400 0.064 0.000 2.352 178 D HA 0.016 4.655 4.640 -0.002 0.000 0.245 178 D C -0.438 175.896 176.300 0.057 0.000 1.224 178 D CA -0.410 53.625 54.000 0.058 0.000 0.879 178 D CB 0.787 41.619 40.800 0.053 0.000 1.057 178 D HN 0.278 nan 8.370 nan 0.000 0.491 179 D N 2.126 122.559 120.400 0.055 0.000 2.402 179 D HA 0.058 4.697 4.640 -0.002 0.000 0.216 179 D C 0.660 176.986 176.300 0.042 0.000 1.128 179 D CA -0.010 54.020 54.000 0.049 0.000 0.833 179 D CB 0.288 41.117 40.800 0.048 0.000 0.971 179 D HN 0.311 nan 8.370 nan 0.000 0.503 180 K N -0.690 119.736 120.400 0.042 0.000 2.435 180 K HA 0.144 4.463 4.320 -0.002 0.000 0.199 180 K C 0.000 176.623 176.600 0.037 0.000 1.153 180 K CA 0.240 56.549 56.287 0.037 0.000 0.974 180 K CB 0.906 33.427 32.500 0.035 0.000 0.997 180 K HN -0.050 nan 8.250 nan 0.000 0.547 181 T N 1.251 115.831 114.554 0.042 0.000 2.771 181 T HA 0.353 4.702 4.350 -0.002 0.000 0.291 181 T C 0.356 175.084 174.700 0.046 0.000 0.954 181 T CA -0.621 61.506 62.100 0.044 0.000 1.045 181 T CB 1.638 70.535 68.868 0.049 0.000 0.917 181 T HN 0.236 nan 8.240 nan 0.000 0.484 182 G N 3.368 112.193 108.800 0.043 0.000 2.543 182 G HA2 0.632 4.591 3.960 -0.002 0.000 0.267 182 G HA3 0.632 4.591 3.960 -0.002 0.000 0.267 182 G C -2.418 172.510 174.900 0.048 0.000 1.406 182 G CA -1.205 43.921 45.100 0.043 0.000 1.048 182 G HN 0.516 nan 8.290 nan 0.000 0.548 183 P HA 0.218 nan 4.420 nan 0.000 0.278 183 P C 0.816 178.139 177.300 0.039 0.000 1.238 183 P CA -0.417 62.707 63.100 0.039 0.000 0.794 183 P CB 2.027 33.749 31.700 0.037 0.000 0.955 184 V N 1.496 121.430 119.914 0.034 0.000 2.379 184 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 184 V C 1.121 177.232 176.094 0.030 0.000 1.044 184 V CA 1.985 64.304 62.300 0.032 0.000 1.036 184 V CB -1.034 30.806 31.823 0.027 0.000 0.664 184 V HN 0.706 nan 8.190 nan 0.000 0.453 185 N N -0.038 118.678 118.700 0.027 0.000 2.751 185 N HA 0.541 5.280 4.740 -0.002 0.000 0.234 185 N C -0.925 174.599 175.510 0.023 0.000 1.403 185 N CA 0.639 53.703 53.050 0.024 0.000 0.747 185 N CB 1.039 39.539 38.487 0.020 0.000 1.326 185 N HN 0.371 nan 8.380 nan 0.000 0.532 186 A N 1.297 124.133 122.820 0.026 0.000 2.586 186 A HA 0.679 4.998 4.320 -0.002 0.000 0.290 186 A C -1.570 176.031 177.584 0.027 0.000 1.086 186 A CA -0.589 51.463 52.037 0.025 0.000 0.665 186 A CB 0.815 19.830 19.000 0.025 0.000 1.279 186 A HN 0.261 nan 8.150 nan 0.000 0.423 187 I N 0.987 121.572 120.570 0.024 0.000 2.404 187 I HA 0.479 4.648 4.170 -0.002 0.000 0.293 187 I C -0.391 175.741 176.117 0.026 0.000 0.992 187 I CA -0.304 61.011 61.300 0.026 0.000 1.149 187 I CB 2.302 40.315 38.000 0.021 0.000 1.315 187 I HN 0.539 nan 8.210 nan 0.000 0.446 188 T N 6.971 121.543 114.554 0.030 0.000 2.809 188 T HA 0.340 4.689 4.350 -0.002 0.000 0.296 188 T C -2.533 172.186 174.700 0.032 0.000 1.015 188 T CA -1.406 60.713 62.100 0.032 0.000 0.954 188 T CB 1.308 70.200 68.868 0.039 0.000 0.950 188 T HN 0.217 nan 8.240 nan 0.000 0.450 189 P HA 0.106 nan 4.420 nan 0.000 0.264 189 P C -0.215 177.111 177.300 0.044 0.000 1.193 189 P CA -0.030 63.087 63.100 0.028 0.000 0.763 189 P CB 0.342 32.057 31.700 0.024 0.000 0.810 190 N N 3.686 122.418 118.700 0.053 0.000 2.732 190 N HA 0.183 4.922 4.740 -0.002 0.000 0.247 190 N C -2.971 172.629 175.510 0.150 0.000 1.305 190 N CA -1.404 51.702 53.050 0.094 0.000 0.762 190 N CB 1.707 40.252 38.487 0.096 0.000 1.361 190 N HN 0.170 nan 8.380 nan 0.000 0.545 191 P HA 0.096 nan 4.420 nan 0.000 0.284 191 P C 0.903 178.241 177.300 0.063 0.000 1.292 191 P CA -0.357 62.809 63.100 0.109 0.000 0.800 191 P CB 1.775 33.554 31.700 0.132 0.000 1.188 192 V N -0.259 119.685 119.914 0.049 0.000 2.759 192 V HA -0.052 4.067 4.120 -0.002 0.000 0.256 192 V C 0.899 177.009 176.094 0.027 0.000 1.080 192 V CA 2.036 64.355 62.300 0.032 0.000 1.101 192 V CB -1.149 30.690 31.823 0.027 0.000 0.698 192 V HN 0.773 nan 8.190 nan 0.000 0.477 193 T N -0.553 114.022 114.554 0.035 0.000 2.910 193 T HA 0.584 4.933 4.350 -0.002 0.000 0.293 193 T C -0.562 174.149 174.700 0.020 0.000 1.015 193 T CA -0.466 61.650 62.100 0.027 0.000 1.094 193 T CB 1.680 70.567 68.868 0.032 0.000 0.968 193 T HN 0.066 nan 8.240 nan 0.000 0.521 194 V N 3.210 123.130 119.914 0.010 0.000 2.686 194 V HA 0.472 4.591 4.120 -0.002 0.000 0.306 194 V C -2.099 173.995 176.094 -0.001 0.000 1.065 194 V CA -1.635 60.666 62.300 0.001 0.000 0.894 194 V CB 1.433 33.254 31.823 -0.004 0.000 1.004 194 V HN 0.953 nan 8.190 nan 0.000 0.424 195 P HA 0.381 nan 4.420 nan 0.000 0.272 195 P C -0.183 177.115 177.300 -0.004 0.000 1.230 195 P CA -0.152 62.942 63.100 -0.010 0.000 0.788 195 P CB 0.677 32.367 31.700 -0.016 0.000 0.949 196 S N -0.416 115.278 115.700 -0.011 0.000 2.730 196 S HA 0.165 4.634 4.470 -0.002 0.000 0.284 196 S C 1.393 175.944 174.600 -0.082 0.000 1.153 196 S CA -0.484 57.696 58.200 -0.033 0.000 0.995 196 S CB 0.303 63.497 63.200 -0.010 0.000 1.058 196 S HN 0.680 nan 8.310 nan 0.000 0.552 197 H N -0.157 118.868 119.070 -0.075 0.000 2.518 197 H HA -0.092 4.463 4.556 -0.001 0.000 0.289 197 H C 1.259 176.483 175.328 -0.173 0.000 1.051 197 H CA 1.770 57.732 56.048 -0.143 0.000 1.280 197 H CB -0.848 28.795 29.762 -0.198 0.000 1.380 197 H HN 0.841 nan 8.280 nan 0.000 0.566 198 H N 1.049 119.900 119.070 -0.365 0.000 2.387 198 H HA -0.064 4.491 4.556 -0.001 0.000 0.299 198 H C 2.605 177.883 175.328 -0.084 0.000 1.099 198 H CA 1.534 57.470 56.048 -0.186 0.000 1.315 198 H CB -0.356 29.246 29.762 -0.267 0.000 1.380 198 H HN 0.556 nan 8.280 nan 0.000 0.513 199 G N 0.868 109.678 108.800 0.017 0.000 2.434 199 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.214 199 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.214 199 G C -0.598 174.309 174.900 0.011 0.000 1.202 199 G CA 0.561 45.661 45.100 -0.000 0.000 0.788 199 G HN 0.332 nan 8.290 nan 0.000 0.539 200 P HA -0.086 nan 4.420 nan 0.000 0.217 200 P C 1.072 178.384 177.300 0.019 0.000 1.148 200 P CA 1.522 64.631 63.100 0.016 0.000 0.828 200 P CB 0.021 31.733 31.700 0.021 0.000 0.783 201 D N -1.160 119.259 120.400 0.032 0.000 2.123 201 D HA -0.132 4.507 4.640 -0.002 0.000 0.196 201 D C 1.779 178.094 176.300 0.025 0.000 0.992 201 D CA 0.881 54.903 54.000 0.036 0.000 0.833 201 D CB -0.533 40.305 40.800 0.063 0.000 0.954 201 D HN -0.123 nan 8.370 nan 0.000 0.455 202 V N -0.242 119.688 119.914 0.026 0.000 2.343 202 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 202 V C 2.524 178.599 176.094 -0.031 0.000 1.051 202 V CA 1.175 63.483 62.300 0.013 0.000 1.036 202 V CB -0.373 31.476 31.823 0.043 0.000 0.654 202 V HN 0.145 nan 8.190 nan 0.000 0.451 203 V N 1.091 121.002 119.914 -0.006 0.000 2.594 203 V HA -0.225 3.894 4.120 -0.002 0.000 0.253 203 V C 2.698 178.755 176.094 -0.062 0.000 1.069 203 V CA 2.057 64.338 62.300 -0.031 0.000 1.082 203 V CB -0.878 30.948 31.823 0.005 0.000 0.680 203 V HN 0.787 nan 8.190 nan 0.000 0.469 204 S N -0.189 115.489 115.700 -0.036 0.000 2.419 204 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 204 S C 1.824 176.395 174.600 -0.048 0.000 1.016 204 S CA 1.712 59.895 58.200 -0.028 0.000 0.974 204 S CB -0.339 62.860 63.200 -0.002 0.000 0.786 204 S HN 0.363 nan 8.310 nan 0.000 0.492 205 V N 0.756 120.620 119.914 -0.083 0.000 2.500 205 V HA 0.185 4.304 4.120 -0.002 0.000 0.243 205 V C 0.839 176.788 176.094 -0.242 0.000 1.039 205 V CA 0.748 62.976 62.300 -0.120 0.000 1.053 205 V CB 0.023 31.777 31.823 -0.115 0.000 0.695 205 V HN 0.469 nan 8.190 nan 0.000 0.463 206 V N 2.488 122.170 119.914 -0.387 0.000 2.266 206 V HA 0.266 4.385 4.120 -0.002 0.000 0.266 206 V C -1.501 174.344 176.094 -0.415 0.000 1.036 206 V CA -1.037 60.875 62.300 -0.647 0.000 0.828 206 V CB 0.959 31.909 31.823 -1.456 0.000 1.081 206 V HN 0.315 nan 8.190 nan 0.000 0.449 207 P HA -0.193 nan 4.420 nan 0.000 0.219 207 P C 1.336 178.566 177.300 -0.117 0.000 1.146 207 P CA 1.218 64.240 63.100 -0.130 0.000 0.808 207 P CB 0.348 31.999 31.700 -0.081 0.000 0.779 208 E N -1.078 119.006 120.200 -0.192 0.000 2.472 208 E HA -0.121 4.228 4.350 -0.002 0.000 0.200 208 E C 0.907 177.538 176.600 0.051 0.000 1.046 208 E CA 0.687 57.026 56.400 -0.101 0.000 0.871 208 E CB -0.785 28.849 29.700 -0.110 0.000 0.806 208 E HN 0.206 nan 8.360 nan 0.000 0.533 209 F N 1.942 121.813 119.950 -0.132 0.000 2.773 209 F HA 0.228 4.754 4.527 -0.001 0.000 0.304 209 F C 0.915 176.664 175.800 -0.086 0.000 1.129 209 F CA -1.102 56.824 58.000 -0.123 0.000 1.378 209 F CB -0.669 38.219 39.000 -0.185 0.000 1.095 209 F HN 0.028 nan 8.300 nan 0.000 0.565 210 E N 0.214 120.471 120.200 0.094 0.000 2.558 210 E HA 0.213 4.562 4.350 -0.002 0.000 0.255 210 E C 1.461 178.081 176.600 0.034 0.000 0.968 210 E CA 0.908 57.334 56.400 0.043 0.000 0.939 210 E CB 0.140 29.851 29.700 0.018 0.000 0.921 210 E HN 0.518 nan 8.360 nan 0.000 0.477 211 G N 4.334 113.143 108.800 0.016 0.000 2.196 211 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.268 211 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.268 211 G C 0.638 175.530 174.900 -0.014 0.000 0.975 211 G CA 0.821 45.921 45.100 0.001 0.000 0.648 211 G HN 0.634 nan 8.290 nan 0.000 0.538 212 K N -0.556 119.832 120.400 -0.021 0.000 2.374 212 K HA 0.359 4.678 4.320 -0.002 0.000 0.202 212 K C 0.245 176.766 176.600 -0.132 0.000 1.040 212 K CA -0.104 56.139 56.287 -0.074 0.000 1.085 212 K CB 0.915 33.364 32.500 -0.086 0.000 0.873 212 K HN 0.322 nan 8.250 nan 0.000 0.539 213 I N 2.087 122.598 120.570 -0.098 0.000 2.436 213 I HA 0.348 4.517 4.170 -0.002 0.000 0.289 213 I C -0.628 175.444 176.117 -0.074 0.000 1.010 213 I CA -0.817 60.414 61.300 -0.115 0.000 1.098 213 I CB 1.391 39.335 38.000 -0.095 0.000 1.266 213 I HN -0.040 nan 8.210 nan 0.000 0.434 214 L N 6.138 127.313 121.223 -0.079 0.000 2.376 214 L HA 0.566 4.905 4.340 -0.002 0.000 0.275 214 L C 0.107 176.938 176.870 -0.065 0.000 0.987 214 L CA -0.337 54.467 54.840 -0.059 0.000 0.828 214 L CB 2.200 44.228 42.059 -0.052 0.000 1.249 214 L HN 0.695 nan 8.230 nan 0.000 0.409 215 T N -0.969 113.551 114.554 -0.056 0.000 2.924 215 T HA 0.738 5.087 4.350 -0.002 0.000 0.291 215 T C -0.536 174.125 174.700 -0.066 0.000 1.045 215 T CA -0.820 61.234 62.100 -0.077 0.000 1.015 215 T CB 2.221 71.043 68.868 -0.076 0.000 1.103 215 T HN 0.399 nan 8.240 nan 0.000 0.496 216 S N -0.201 115.440 115.700 -0.098 0.000 2.546 216 S HA 0.815 5.284 4.470 -0.002 0.000 0.274 216 S C -1.465 173.046 174.600 -0.148 0.000 1.121 216 S CA -0.408 57.743 58.200 -0.081 0.000 0.887 216 S CB 1.197 64.367 63.200 -0.051 0.000 1.094 216 S HN 1.462 nan 8.310 nan 0.000 0.474 217 A N 1.979 124.721 122.820 -0.129 0.000 2.515 217 A HA 0.867 5.186 4.320 -0.002 0.000 0.298 217 A C -0.695 176.849 177.584 -0.066 0.000 1.059 217 A CA -0.489 51.442 52.037 -0.177 0.000 0.698 217 A CB 1.405 20.161 19.000 -0.407 0.000 1.289 217 A HN 1.701 nan 8.150 nan 0.000 0.404 218 V N -0.775 119.108 119.914 -0.052 0.000 3.102 218 V HA 0.848 4.967 4.120 -0.002 0.000 0.312 218 V C -0.682 175.418 176.094 0.011 0.000 1.135 218 V CA -0.914 61.383 62.300 -0.005 0.000 1.022 218 V CB 1.666 33.491 31.823 0.004 0.000 1.056 218 V HN 0.782 nan 8.190 nan 0.000 0.436 219 I N 2.165 122.757 120.570 0.036 0.000 2.493 219 I HA 0.760 4.929 4.170 -0.002 0.000 0.298 219 I C -0.280 175.871 176.117 0.057 0.000 0.998 219 I CA -0.950 60.385 61.300 0.058 0.000 1.137 219 I CB 2.023 40.064 38.000 0.068 0.000 1.310 219 I HN 0.824 nan 8.210 nan 0.000 0.445 220 V N 3.005 122.961 119.914 0.071 0.000 3.102 220 V HA 0.628 4.747 4.120 -0.002 0.000 0.312 220 V C -2.764 173.370 176.094 0.067 0.000 1.135 220 V CA -2.482 59.855 62.300 0.061 0.000 1.022 220 V CB 1.712 33.569 31.823 0.057 0.000 1.056 220 V HN 0.493 nan 8.190 nan 0.000 0.436 221 P HA 0.321 nan 4.420 nan 0.000 0.237 221 P C -0.434 176.901 177.300 0.059 0.000 1.788 221 P CA 0.577 63.710 63.100 0.055 0.000 1.061 221 P CB -0.294 31.432 31.700 0.044 0.000 1.967 222 T N -0.465 114.132 114.554 0.072 0.000 2.883 222 T HA 0.451 4.800 4.350 -0.002 0.000 0.301 222 T C 0.936 175.686 174.700 0.083 0.000 1.158 222 T CA -0.275 61.869 62.100 0.074 0.000 1.007 222 T CB 1.260 70.175 68.868 0.079 0.000 1.186 222 T HN 0.129 nan 8.240 nan 0.000 0.499 223 T N 1.078 115.681 114.554 0.082 0.000 2.985 223 T HA 0.303 4.652 4.350 -0.002 0.000 0.254 223 T C 1.838 176.599 174.700 0.103 0.000 1.021 223 T CA -0.125 62.030 62.100 0.091 0.000 0.957 223 T CB -0.110 68.816 68.868 0.097 0.000 1.047 223 T HN 0.438 nan 8.240 nan 0.000 0.511 224 L N -0.132 121.148 121.223 0.096 0.000 2.049 224 L HA 0.434 4.773 4.340 -0.002 0.000 0.203 224 L C 1.002 177.949 176.870 0.128 0.000 1.074 224 L CA 0.868 55.775 54.840 0.112 0.000 0.749 224 L CB -0.193 41.893 42.059 0.045 0.000 0.907 224 L HN 0.282 nan 8.230 nan 0.000 0.439 225 M N -2.414 117.227 119.600 0.068 0.000 2.520 225 M HA 0.304 4.783 4.480 -0.002 0.000 0.280 225 M C -1.217 175.095 176.300 0.020 0.000 1.232 225 M CA -0.592 54.724 55.300 0.027 0.000 0.892 225 M CB 2.644 35.287 32.600 0.072 0.000 1.728 225 M HN -0.033 nan 8.290 nan 0.000 0.475 226 H N 0.809 119.930 119.070 0.084 0.000 2.547 226 H HA 0.604 5.159 4.556 -0.002 0.000 0.362 226 H C -0.805 174.537 175.328 0.024 0.000 1.181 226 H CA -0.600 55.487 56.048 0.064 0.000 1.376 226 H CB 1.249 31.053 29.762 0.070 0.000 1.488 226 H HN 0.524 nan 8.280 nan 0.000 0.583 227 M N 1.229 120.953 119.600 0.206 0.000 2.465 227 M HA 0.322 4.801 4.480 -0.002 0.000 0.316 227 M C -1.608 174.824 176.300 0.220 0.000 1.121 227 M CA -0.159 55.230 55.300 0.148 0.000 0.934 227 M CB 1.416 34.116 32.600 0.166 0.000 1.692 227 M HN 0.663 nan 8.290 nan 0.000 0.444 228 H N 1.240 120.382 119.070 0.121 0.000 2.572 228 H HA 0.575 5.130 4.556 -0.002 0.000 0.359 228 H C -1.011 174.361 175.328 0.073 0.000 1.134 228 H CA -1.267 54.821 56.048 0.067 0.000 1.187 228 H CB 1.951 31.749 29.762 0.061 0.000 1.597 228 H HN 0.585 nan 8.280 nan 0.000 0.524 229 T N 3.692 118.347 114.554 0.167 0.000 2.797 229 T HA 0.392 4.741 4.350 -0.002 0.000 0.279 229 T C -0.590 174.162 174.700 0.086 0.000 0.991 229 T CA -0.681 61.489 62.100 0.117 0.000 0.979 229 T CB 0.843 69.758 68.868 0.078 0.000 0.943 229 T HN 0.159 nan 8.240 nan 0.000 0.444 230 L N 3.411 124.689 121.223 0.092 0.000 2.365 230 L HA 0.650 4.989 4.340 -0.002 0.000 0.273 230 L C -0.396 176.478 176.870 0.008 0.000 1.000 230 L CA -0.419 54.441 54.840 0.034 0.000 0.819 230 L CB 1.802 43.881 42.059 0.032 0.000 1.284 230 L HN 0.548 nan 8.230 nan 0.000 0.418 231 M N 3.960 123.514 119.600 -0.076 0.000 2.106 231 M HA 0.542 5.021 4.480 -0.002 0.000 0.288 231 M C -1.424 174.711 176.300 -0.276 0.000 0.941 231 M CA -0.558 54.588 55.300 -0.256 0.000 0.934 231 M CB 2.121 34.662 32.600 -0.099 0.000 1.551 231 M HN 0.141 nan 8.290 nan 0.000 0.437 232 V N 2.806 122.504 119.914 -0.362 0.000 2.409 232 V HA 0.301 4.420 4.120 -0.002 0.000 0.290 232 V C -0.197 175.750 176.094 -0.246 0.000 1.017 232 V CA -0.774 61.377 62.300 -0.248 0.000 0.841 232 V CB 1.709 33.419 31.823 -0.188 0.000 1.003 232 V HN 0.777 nan 8.190 nan 0.000 0.426 233 E N 3.209 123.297 120.200 -0.188 0.000 2.316 233 E HA 0.483 4.832 4.350 -0.002 0.000 0.275 233 E C -0.345 176.190 176.600 -0.108 0.000 1.029 233 E CA -0.213 56.104 56.400 -0.138 0.000 0.871 233 E CB 1.944 31.585 29.700 -0.099 0.000 1.022 233 E HN 0.630 nan 8.360 nan 0.000 0.418 234 V N -0.549 119.316 119.914 -0.083 0.000 3.001 234 V HA 0.426 4.545 4.120 -0.002 0.000 0.314 234 V C -0.848 175.226 176.094 -0.033 0.000 1.099 234 V CA -1.187 61.079 62.300 -0.056 0.000 0.989 234 V CB 2.280 34.074 31.823 -0.049 0.000 1.040 234 V HN 0.411 nan 8.190 nan 0.000 0.434 235 D N 2.195 122.583 120.400 -0.019 0.000 2.380 235 D HA 0.692 5.331 4.640 -0.002 0.000 0.230 235 D C 0.400 176.696 176.300 -0.006 0.000 1.154 235 D CA 1.192 55.187 54.000 -0.009 0.000 0.859 235 D CB 0.940 41.739 40.800 -0.001 0.000 1.045 235 D HN 1.410 nan 8.370 nan 0.000 0.495 236 G N 1.694 110.491 108.800 -0.006 0.000 2.347 236 G HA2 0.007 3.966 3.960 -0.002 0.000 0.321 236 G HA3 0.007 3.966 3.960 -0.002 0.000 0.321 236 G C -1.701 173.197 174.900 -0.003 0.000 1.412 236 G CA -0.890 44.208 45.100 -0.004 0.000 0.990 236 G HN 0.232 nan 8.290 nan 0.000 0.637 237 D N 1.114 121.514 120.400 -0.000 0.000 2.460 237 D HA 0.425 5.065 4.640 -0.002 0.000 0.268 237 D C 0.671 176.974 176.300 0.004 0.000 1.153 237 D CA 0.016 54.018 54.000 0.003 0.000 0.929 237 D CB 1.498 42.300 40.800 0.004 0.000 1.015 237 D HN 0.711 nan 8.370 nan 0.000 0.502 238 V N -0.549 119.367 119.914 0.004 0.000 2.834 238 V HA 0.775 4.894 4.120 -0.002 0.000 0.313 238 V C 0.507 176.610 176.094 0.014 0.000 1.060 238 V CA -0.795 61.508 62.300 0.006 0.000 0.989 238 V CB 1.758 33.583 31.823 0.003 0.000 1.041 238 V HN 0.306 nan 8.190 nan 0.000 0.459 239 S N 2.293 118.003 115.700 0.016 0.000 2.718 239 S HA 0.505 4.974 4.470 -0.002 0.000 0.300 239 S C 0.860 175.477 174.600 0.028 0.000 1.117 239 S CA -0.312 57.901 58.200 0.023 0.000 1.002 239 S CB 1.727 64.938 63.200 0.018 0.000 1.092 239 S HN 0.950 nan 8.310 nan 0.000 0.542 240 R N 0.350 120.872 120.500 0.036 0.000 2.117 240 R HA -0.166 4.173 4.340 -0.002 0.000 0.243 240 R C 0.932 177.252 176.300 0.032 0.000 1.143 240 R CA 2.210 58.335 56.100 0.042 0.000 0.968 240 R CB -0.586 29.741 30.300 0.046 0.000 0.863 240 R HN 0.747 nan 8.270 nan 0.000 0.444 241 D N 0.427 120.842 120.400 0.024 0.000 2.117 241 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 241 D C 1.407 177.716 176.300 0.015 0.000 0.982 241 D CA 1.255 55.266 54.000 0.018 0.000 0.828 241 D CB -0.340 40.469 40.800 0.014 0.000 0.967 241 D HN 0.291 nan 8.370 nan 0.000 0.464 242 D N 0.394 120.802 120.400 0.013 0.000 2.123 242 D HA -0.114 4.525 4.640 -0.002 0.000 0.196 242 D C 2.321 178.629 176.300 0.012 0.000 0.992 242 D CA 0.532 54.538 54.000 0.009 0.000 0.833 242 D CB -0.247 40.557 40.800 0.006 0.000 0.954 242 D HN 0.292 nan 8.370 nan 0.000 0.455 243 I N 0.439 121.021 120.570 0.020 0.000 2.202 243 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 243 I C 2.372 178.507 176.117 0.029 0.000 1.091 243 I CA 0.441 61.756 61.300 0.026 0.000 1.368 243 I CB -0.165 37.855 38.000 0.033 0.000 1.058 243 I HN -0.028 nan 8.210 nan 0.000 0.410 244 L N 1.030 122.270 121.223 0.028 0.000 2.042 244 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 244 L C 2.468 179.349 176.870 0.017 0.000 1.076 244 L CA 1.997 56.852 54.840 0.025 0.000 0.749 244 L CB -0.751 41.322 42.059 0.023 0.000 0.893 244 L HN 0.352 nan 8.230 nan 0.000 0.432 245 E N -0.720 119.488 120.200 0.014 0.000 2.072 245 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 245 E C 2.077 178.684 176.600 0.011 0.000 0.985 245 E CA 1.116 57.521 56.400 0.008 0.000 0.801 245 E CB -0.195 29.507 29.700 0.003 0.000 0.750 245 E HN 0.566 nan 8.360 nan 0.000 0.452 246 A N 1.139 123.968 122.820 0.015 0.000 1.902 246 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 246 A C 2.183 179.795 177.584 0.046 0.000 1.181 246 A CA 1.461 53.512 52.037 0.023 0.000 0.623 246 A CB -0.642 18.368 19.000 0.017 0.000 0.818 246 A HN 0.359 nan 8.150 nan 0.000 0.443 247 I N -0.531 120.065 120.570 0.044 0.000 2.179 247 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 247 I C 2.481 178.619 176.117 0.035 0.000 1.088 247 I CA 1.670 63.000 61.300 0.050 0.000 1.357 247 I CB -0.289 37.736 38.000 0.041 0.000 1.051 247 I HN 0.271 nan 8.210 nan 0.000 0.409 248 K N 0.683 121.095 120.400 0.019 0.000 2.063 248 K HA -0.254 4.065 4.320 -0.002 0.000 0.208 248 K C 2.183 178.791 176.600 0.014 0.000 1.048 248 K CA 1.460 57.752 56.287 0.009 0.000 0.928 248 K CB -0.195 32.306 32.500 0.001 0.000 0.713 248 K HN 0.203 nan 8.250 nan 0.000 0.442 249 K N 0.808 121.219 120.400 0.018 0.000 2.148 249 K HA -0.052 4.267 4.320 -0.002 0.000 0.204 249 K C 0.028 176.649 176.600 0.035 0.000 1.050 249 K CA 0.890 57.184 56.287 0.013 0.000 0.942 249 K CB 0.091 32.593 32.500 0.003 0.000 0.724 249 K HN 0.014 nan 8.250 nan 0.000 0.446 250 T N 3.892 118.488 114.554 0.071 0.000 2.799 250 T HA 0.155 4.504 4.350 -0.002 0.000 0.296 250 T C -2.514 172.225 174.700 0.065 0.000 0.947 250 T CA -1.311 60.854 62.100 0.107 0.000 1.141 250 T CB 1.241 70.204 68.868 0.158 0.000 0.891 250 T HN 0.080 nan 8.240 nan 0.000 0.533 251 P HA 0.123 nan 4.420 nan 0.000 0.267 251 P C 0.254 177.571 177.300 0.028 0.000 1.200 251 P CA -0.088 63.039 63.100 0.046 0.000 0.772 251 P CB 0.292 32.030 31.700 0.062 0.000 0.855 252 R N -0.213 120.305 120.500 0.030 0.000 3.878 252 R HA -0.162 4.177 4.340 -0.002 0.000 0.330 252 R C -0.350 175.970 176.300 0.035 0.000 1.186 252 R CA 0.499 56.618 56.100 0.033 0.000 0.885 252 R CB -2.439 27.881 30.300 0.033 0.000 1.377 252 R HN 0.487 nan 8.270 nan 0.000 0.523 253 I N 1.561 122.149 120.570 0.030 0.000 2.498 253 I HA 0.536 4.705 4.170 -0.002 0.000 0.290 253 I C 0.554 176.667 176.117 -0.007 0.000 1.032 253 I CA -1.237 60.075 61.300 0.019 0.000 1.073 253 I CB 1.784 39.808 38.000 0.041 0.000 1.251 253 I HN 0.058 nan 8.210 nan 0.000 0.426 254 I N 1.989 122.532 120.570 -0.044 0.000 3.002 254 I HA 0.785 4.954 4.170 -0.002 0.000 0.310 254 I C -0.265 175.763 176.117 -0.147 0.000 1.087 254 I CA -0.493 60.758 61.300 -0.083 0.000 1.017 254 I CB 2.495 40.444 38.000 -0.085 0.000 1.226 254 I HN 0.578 nan 8.210 nan 0.000 0.443 255 T N 1.371 115.820 114.554 -0.175 0.000 2.912 255 T HA 0.778 5.127 4.350 -0.002 0.000 0.288 255 T C -0.275 174.194 174.700 -0.385 0.000 1.030 255 T CA -0.608 61.352 62.100 -0.233 0.000 1.020 255 T CB 1.776 70.568 68.868 -0.127 0.000 1.056 255 T HN 0.958 nan 8.240 nan 0.000 0.480 256 V N -0.361 119.238 119.914 -0.526 0.000 3.001 256 V HA 0.779 4.898 4.120 -0.002 0.000 0.314 256 V C -0.754 175.150 176.094 -0.318 0.000 1.099 256 V CA -1.482 60.393 62.300 -0.708 0.000 0.989 256 V CB 1.867 32.766 31.823 -1.540 0.000 1.040 256 V HN 1.014 nan 8.190 nan 0.000 0.434 257 R N 1.812 122.282 120.500 -0.051 0.000 2.387 257 R HA 0.686 5.025 4.340 -0.002 0.000 0.314 257 R C 0.999 177.506 176.300 0.345 0.000 0.958 257 R CA -0.143 56.052 56.100 0.159 0.000 0.846 257 R CB 2.014 32.387 30.300 0.120 0.000 1.147 257 R HN 1.023 nan 8.270 nan 0.000 0.447 258 A N 2.647 125.716 122.820 0.415 0.000 1.978 258 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 258 A C 1.895 179.600 177.584 0.202 0.000 1.170 258 A CA 1.715 53.970 52.037 0.364 0.000 0.636 258 A CB -0.283 18.860 19.000 0.238 0.000 0.810 258 A HN 0.907 nan 8.150 nan 0.000 0.448 259 E N -0.165 120.128 120.200 0.156 0.000 2.204 259 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 259 E C 0.375 177.023 176.600 0.079 0.000 0.990 259 E CA 1.292 57.748 56.400 0.093 0.000 0.821 259 E CB -0.078 29.666 29.700 0.074 0.000 0.750 259 E HN 0.510 nan 8.360 nan 0.000 0.477 260 D N -1.117 119.354 120.400 0.117 0.000 2.328 260 D HA 0.109 4.748 4.640 -0.002 0.000 0.221 260 D C 0.873 177.140 176.300 -0.055 0.000 1.072 260 D CA 0.829 54.867 54.000 0.063 0.000 0.850 260 D CB 0.829 41.710 40.800 0.136 0.000 0.922 260 D HN 0.383 nan 8.370 nan 0.000 0.516 261 G N 0.563 109.350 108.800 -0.022 0.000 2.179 261 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.220 261 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.220 261 G C 0.103 174.911 174.900 -0.154 0.000 0.990 261 G CA -0.671 44.358 45.100 -0.118 0.000 0.646 261 G HN 0.239 nan 8.290 nan 0.000 0.517 262 F N 3.061 123.065 119.950 0.090 0.000 2.652 262 F HA 0.394 4.920 4.527 -0.002 0.000 0.352 262 F C 1.848 177.868 175.800 0.366 0.000 1.259 262 F CA 0.362 58.461 58.000 0.165 0.000 1.249 262 F CB 0.721 39.749 39.000 0.046 0.000 1.628 262 F HN 0.171 nan 8.300 nan 0.000 0.654 263 S N -0.891 115.004 115.700 0.326 0.000 2.496 263 S HA 0.108 4.577 4.470 -0.002 0.000 0.224 263 S C 0.707 175.438 174.600 0.220 0.000 0.996 263 S CA 0.396 58.722 58.200 0.210 0.000 0.927 263 S CB -0.173 63.080 63.200 0.088 0.000 0.774 263 S HN 0.492 nan 8.310 nan 0.000 0.524 264 S N -0.019 115.920 115.700 0.398 0.000 2.655 264 S HA 0.359 4.828 4.470 -0.002 0.000 0.266 264 S C 0.679 175.556 174.600 0.461 0.000 1.149 264 S CA -0.082 58.333 58.200 0.358 0.000 0.818 264 S CB 0.469 63.764 63.200 0.158 0.000 1.130 264 S HN 0.278 nan 8.310 nan 0.000 0.476 265 T N -1.172 113.598 114.554 0.361 0.000 2.881 265 T HA 0.052 4.401 4.350 -0.002 0.000 0.270 265 T C 2.033 176.806 174.700 0.121 0.000 1.068 265 T CA 1.446 63.690 62.100 0.241 0.000 1.131 265 T CB -1.013 67.964 68.868 0.181 0.000 0.871 265 T HN 1.216 nan 8.240 nan 0.000 0.479 266 A N 2.356 125.238 122.820 0.102 0.000 1.940 266 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 266 A C 2.448 180.054 177.584 0.036 0.000 1.176 266 A CA 1.298 53.356 52.037 0.035 0.000 0.631 266 A CB -0.389 18.630 19.000 0.031 0.000 0.814 266 A HN 0.394 nan 8.150 nan 0.000 0.446 267 K N -0.181 120.285 120.400 0.111 0.000 2.103 267 K HA 0.034 4.353 4.320 -0.002 0.000 0.204 267 K C 1.820 178.574 176.600 0.256 0.000 1.052 267 K CA 1.096 57.452 56.287 0.115 0.000 0.945 267 K CB -0.593 31.961 32.500 0.090 0.000 0.722 267 K HN 0.611 nan 8.250 nan 0.000 0.443 268 I N 1.249 121.988 120.570 0.282 0.000 2.163 268 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 268 I C 2.124 178.304 176.117 0.104 0.000 1.085 268 I CA 0.921 62.337 61.300 0.193 0.000 1.347 268 I CB -0.293 37.667 38.000 -0.067 0.000 1.044 268 I HN 0.002 nan 8.210 nan 0.000 0.408 269 I N 0.597 121.130 120.570 -0.061 0.000 2.286 269 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 269 I C 2.548 178.516 176.117 -0.249 0.000 1.115 269 I CA 1.484 62.600 61.300 -0.308 0.000 1.392 269 I CB -1.270 36.409 38.000 -0.534 0.000 1.065 269 I HN 0.276 nan 8.210 nan 0.000 0.418 270 E N 0.698 120.835 120.200 -0.105 0.000 2.085 270 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 270 E C 2.286 178.899 176.600 0.022 0.000 0.994 270 E CA 1.465 57.830 56.400 -0.058 0.000 0.801 270 E CB -0.528 29.153 29.700 -0.031 0.000 0.743 270 E HN 0.483 nan 8.360 nan 0.000 0.453 271 Y N 0.056 120.359 120.300 0.004 0.000 2.145 271 Y HA -0.102 4.447 4.550 -0.001 0.000 0.286 271 Y C 2.143 178.060 175.900 0.028 0.000 1.145 271 Y CA 2.195 60.336 58.100 0.069 0.000 1.148 271 Y CB -0.856 37.772 38.460 0.279 0.000 0.981 271 Y HN 0.096 nan 8.280 nan 0.000 0.507 272 G N 0.302 109.058 108.800 -0.072 0.000 2.469 272 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 272 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 272 G C 1.776 176.621 174.900 -0.092 0.000 1.150 272 G CA 1.135 46.157 45.100 -0.130 0.000 0.763 272 G HN 0.402 nan 8.290 nan 0.000 0.561 273 R N 0.215 120.675 120.500 -0.067 0.000 2.070 273 R HA -0.046 4.293 4.340 -0.002 0.000 0.233 273 R C 2.278 178.551 176.300 -0.044 0.000 1.137 273 R CA 1.525 57.623 56.100 -0.004 0.000 0.945 273 R CB -0.341 29.947 30.300 -0.020 0.000 0.845 273 R HN 0.232 nan 8.270 nan 0.000 0.430 274 D N 0.673 121.026 120.400 -0.078 0.000 2.178 274 D HA -0.117 4.522 4.640 -0.002 0.000 0.202 274 D C 1.765 177.996 176.300 -0.116 0.000 0.974 274 D CA 0.664 54.621 54.000 -0.072 0.000 0.841 274 D CB -0.171 40.605 40.800 -0.041 0.000 0.953 274 D HN 0.010 nan 8.370 nan 0.000 0.478 275 L N 0.235 121.314 121.223 -0.240 0.000 2.261 275 L HA -0.006 4.333 4.340 -0.002 0.000 0.216 275 L C 1.519 178.309 176.870 -0.133 0.000 1.114 275 L CA 1.758 56.438 54.840 -0.267 0.000 0.777 275 L CB -0.568 41.194 42.059 -0.495 0.000 0.910 275 L HN 0.284 nan 8.230 nan 0.000 0.440 276 G N -1.312 107.435 108.800 -0.089 0.000 2.131 276 G HA2 -0.237 3.723 3.960 -0.002 0.000 0.223 276 G HA3 -0.237 3.723 3.960 -0.002 0.000 0.223 276 G C 0.262 175.148 174.900 -0.023 0.000 0.990 276 G CA -0.091 44.986 45.100 -0.040 0.000 0.671 276 G HN 0.243 nan 8.290 nan 0.000 0.521 277 R N -0.199 120.284 120.500 -0.028 0.000 2.570 277 R HA 0.244 4.583 4.340 -0.002 0.000 0.277 277 R C 0.790 177.106 176.300 0.025 0.000 1.039 277 R CA -0.683 55.419 56.100 0.002 0.000 1.065 277 R CB 0.573 30.882 30.300 0.014 0.000 0.964 277 R HN 0.449 nan 8.270 nan 0.000 0.428 278 L N 4.214 125.450 121.223 0.022 0.000 2.559 278 L HA -0.072 4.267 4.340 -0.002 0.000 0.274 278 L C 0.705 177.576 176.870 0.003 0.000 1.205 278 L CA 0.857 55.708 54.840 0.019 0.000 0.907 278 L CB -0.094 41.979 42.059 0.023 0.000 1.153 278 L HN 0.693 nan 8.230 nan 0.000 0.490 279 R N 3.642 124.125 120.500 -0.028 0.000 4.000 279 R HA -0.309 4.030 4.340 -0.002 0.000 0.362 279 R C 0.202 176.335 176.300 -0.277 0.000 1.183 279 R CA 1.009 57.024 56.100 -0.141 0.000 1.011 279 R CB -2.568 27.644 30.300 -0.146 0.000 1.501 279 R HN 1.116 nan 8.270 nan 0.000 0.553 280 Y N -3.681 116.616 120.300 -0.004 0.000 4.798 280 Y HA -0.289 4.260 4.550 -0.001 0.000 0.237 280 Y C -0.697 175.158 175.900 -0.075 0.000 1.017 280 Y CA 0.479 58.547 58.100 -0.054 0.000 2.010 280 Y CB -2.468 35.944 38.460 -0.080 0.000 1.582 280 Y HN 0.143 nan 8.280 nan 0.000 0.621 281 D N 2.866 123.355 120.400 0.149 0.000 2.458 281 D HA 0.260 4.899 4.640 -0.002 0.000 0.243 281 D C 0.722 177.141 176.300 0.198 0.000 1.146 281 D CA 0.455 54.606 54.000 0.252 0.000 0.877 281 D CB 0.638 41.552 40.800 0.190 0.000 1.176 281 D HN 0.336 nan 8.370 nan 0.000 0.461 282 I N 3.465 124.192 120.570 0.260 0.000 2.388 282 I HA 0.090 4.259 4.170 -0.002 0.000 0.281 282 I C 1.141 177.380 176.117 0.204 0.000 1.046 282 I CA -0.355 61.045 61.300 0.166 0.000 1.187 282 I CB 0.588 38.644 38.000 0.094 0.000 1.351 282 I HN 0.216 nan 8.210 nan 0.000 0.472 283 N N 3.739 122.522 118.700 0.138 0.000 2.409 283 N HA -0.072 4.667 4.740 -0.002 0.000 0.179 283 N C 0.202 175.760 175.510 0.080 0.000 1.032 283 N CA 0.348 53.459 53.050 0.102 0.000 0.898 283 N CB 0.537 39.068 38.487 0.073 0.000 0.971 283 N HN 0.577 nan 8.380 nan 0.000 0.441 284 E N 1.086 121.328 120.200 0.069 0.000 2.398 284 E HA 0.110 4.459 4.350 -0.002 0.000 0.263 284 E C -0.201 176.419 176.600 0.034 0.000 1.046 284 E CA -0.475 55.952 56.400 0.045 0.000 0.908 284 E CB 0.791 30.508 29.700 0.028 0.000 0.963 284 E HN 0.055 nan 8.360 nan 0.000 0.431 285 L N 2.935 124.176 121.223 0.030 0.000 2.456 285 L HA 0.183 4.522 4.340 -0.002 0.000 0.272 285 L C -1.007 175.839 176.870 -0.040 0.000 1.189 285 L CA 0.014 54.863 54.840 0.015 0.000 0.846 285 L CB 0.765 42.853 42.059 0.048 0.000 1.111 285 L HN 0.320 nan 8.230 nan 0.000 0.475 286 V N 5.879 125.737 119.914 -0.094 0.000 2.409 286 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 286 V C -0.336 175.630 176.094 -0.214 0.000 1.020 286 V CA -0.677 61.496 62.300 -0.212 0.000 0.848 286 V CB 1.620 33.239 31.823 -0.338 0.000 0.990 286 V HN 0.580 nan 8.190 nan 0.000 0.430 287 V N 3.394 123.196 119.914 -0.187 0.000 2.513 287 V HA 0.407 4.526 4.120 -0.002 0.000 0.299 287 V C -0.371 175.657 176.094 -0.111 0.000 1.035 287 V CA -0.775 61.489 62.300 -0.060 0.000 0.889 287 V CB 2.138 33.970 31.823 0.015 0.000 0.988 287 V HN 0.813 nan 8.190 nan 0.000 0.440 288 W N 3.440 124.716 121.300 -0.040 0.000 2.356 288 W HA 0.225 4.884 4.660 -0.001 0.000 0.311 288 W C 1.340 177.847 176.519 -0.019 0.000 1.328 288 W CA -0.087 57.234 57.345 -0.040 0.000 1.251 288 W CB 0.676 30.129 29.460 -0.011 0.000 1.280 288 W HN 0.839 nan 8.180 nan 0.000 0.524 289 E N 2.125 122.412 120.200 0.145 0.000 2.058 289 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 289 E C 1.345 178.019 176.600 0.123 0.000 0.997 289 E CA 1.741 58.199 56.400 0.097 0.000 0.801 289 E CB 0.259 29.989 29.700 0.051 0.000 0.746 289 E HN 0.501 nan 8.360 nan 0.000 0.450 290 E N 0.308 120.600 120.200 0.153 0.000 2.338 290 E HA -0.123 4.226 4.350 -0.002 0.000 0.197 290 E C 2.002 178.655 176.600 0.089 0.000 1.007 290 E CA 1.070 57.534 56.400 0.107 0.000 0.849 290 E CB -0.056 29.699 29.700 0.093 0.000 0.774 290 E HN 0.183 nan 8.360 nan 0.000 0.506 291 S N 0.192 115.970 115.700 0.130 0.000 2.461 291 S HA -0.018 4.451 4.470 -0.002 0.000 0.228 291 S C 0.907 175.579 174.600 0.121 0.000 1.005 291 S CA -0.060 58.203 58.200 0.105 0.000 0.942 291 S CB -0.292 62.996 63.200 0.146 0.000 0.776 291 S HN 0.105 nan 8.310 nan 0.000 0.514 292 I N 3.001 123.645 120.570 0.123 0.000 2.533 292 I HA 0.306 4.475 4.170 -0.002 0.000 0.284 292 I C 0.188 176.377 176.117 0.120 0.000 1.109 292 I CA -0.141 61.233 61.300 0.122 0.000 1.412 292 I CB 0.245 38.303 38.000 0.096 0.000 1.396 292 I HN 0.241 nan 8.210 nan 0.000 0.543 293 N N 4.809 123.612 118.700 0.172 0.000 2.591 293 N HA 0.573 5.312 4.740 -0.002 0.000 0.263 293 N C -1.730 173.937 175.510 0.263 0.000 1.308 293 N CA -0.437 52.722 53.050 0.181 0.000 0.837 293 N CB 2.355 40.926 38.487 0.140 0.000 1.548 293 N HN 0.152 nan 8.380 nan 0.000 0.493 294 V N 2.362 122.397 119.914 0.202 0.000 2.525 294 V HA 0.551 4.670 4.120 -0.002 0.000 0.299 294 V C -0.715 175.493 176.094 0.191 0.000 1.034 294 V CA -0.599 61.813 62.300 0.187 0.000 0.863 294 V CB 1.544 33.420 31.823 0.089 0.000 0.999 294 V HN 0.504 nan 8.190 nan 0.000 0.423 295 L N 3.716 125.104 121.223 0.275 0.000 2.372 295 L HA 0.559 4.898 4.340 -0.002 0.000 0.273 295 L C 0.176 177.136 176.870 0.150 0.000 0.989 295 L CA -0.532 54.426 54.840 0.197 0.000 0.841 295 L CB 1.598 43.788 42.059 0.218 0.000 1.225 295 L HN 0.751 nan 8.230 nan 0.000 0.414 296 E N 2.950 123.200 120.200 0.083 0.000 2.240 296 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 296 E C -0.147 176.475 176.600 0.036 0.000 1.385 296 E CA 0.652 57.084 56.400 0.053 0.000 0.686 296 E CB -1.073 28.661 29.700 0.055 0.000 1.125 296 E HN 0.956 nan 8.360 nan 0.000 0.359 297 N N -0.916 117.796 118.700 0.021 0.000 2.782 297 N HA -0.243 4.496 4.740 -0.002 0.000 0.251 297 N C -0.248 175.233 175.510 -0.047 0.000 1.101 297 N CA 1.362 54.407 53.050 -0.009 0.000 0.764 297 N CB -0.440 38.041 38.487 -0.010 0.000 1.122 297 N HN 0.653 nan 8.380 nan 0.000 0.561 298 E N 0.550 120.716 120.200 -0.058 0.000 2.256 298 E HA 0.534 4.883 4.350 -0.002 0.000 0.268 298 E C -0.976 175.418 176.600 -0.344 0.000 0.877 298 E CA -0.702 55.561 56.400 -0.228 0.000 0.757 298 E CB 1.259 30.802 29.700 -0.262 0.000 1.183 298 E HN 0.165 nan 8.360 nan 0.000 0.418 299 I N 4.569 124.884 120.570 -0.425 0.000 2.392 299 I HA 0.354 4.523 4.170 -0.002 0.000 0.295 299 I C -0.756 175.044 176.117 -0.528 0.000 0.985 299 I CA -0.606 60.523 61.300 -0.285 0.000 1.221 299 I CB 0.743 38.664 38.000 -0.132 0.000 1.366 299 I HN 0.434 nan 8.210 nan 0.000 0.467 300 F N 6.796 126.755 119.950 0.015 0.000 2.546 300 F HA 0.767 5.293 4.527 -0.001 0.000 0.320 300 F C -0.300 175.521 175.800 0.035 0.000 1.076 300 F CA -0.839 57.173 58.000 0.019 0.000 0.928 300 F CB 1.829 40.836 39.000 0.012 0.000 1.189 300 F HN 0.216 nan 8.300 nan 0.000 0.465 301 L N 0.185 121.536 121.223 0.213 0.000 2.869 301 L HA 0.702 5.041 4.340 -0.002 0.000 0.265 301 L C -1.670 175.300 176.870 0.167 0.000 1.011 301 L CA -0.993 53.951 54.840 0.174 0.000 0.913 301 L CB 1.959 44.103 42.059 0.142 0.000 1.490 301 L HN 0.610 nan 8.230 nan 0.000 0.410 302 M N 1.327 121.039 119.600 0.186 0.000 2.535 302 M HA 0.689 5.168 4.480 -0.002 0.000 0.314 302 M C -1.230 175.257 176.300 0.313 0.000 1.153 302 M CA -0.339 55.087 55.300 0.208 0.000 0.924 302 M CB 2.391 35.069 32.600 0.132 0.000 1.710 302 M HN 0.856 nan 8.290 nan 0.000 0.451 303 Q N 1.580 121.549 119.800 0.282 0.000 2.501 303 Q HA 0.929 5.268 4.340 -0.002 0.000 0.288 303 Q C -2.007 174.079 176.000 0.143 0.000 1.051 303 Q CA -1.243 54.685 55.803 0.208 0.000 0.788 303 Q CB 2.498 31.305 28.738 0.114 0.000 1.469 303 Q HN 0.734 nan 8.270 nan 0.000 0.416 304 A N 0.906 123.742 122.820 0.027 0.000 2.435 304 A HA 0.743 5.062 4.320 -0.002 0.000 0.304 304 A C -1.289 176.255 177.584 -0.066 0.000 1.064 304 A CA -0.685 51.353 52.037 0.001 0.000 0.727 304 A CB 2.242 21.261 19.000 0.032 0.000 1.284 304 A HN 0.425 nan 8.150 nan 0.000 0.415 305 V N 2.774 122.658 119.914 -0.050 0.000 2.483 305 V HA 0.269 4.388 4.120 -0.002 0.000 0.297 305 V C -0.176 175.947 176.094 0.048 0.000 1.027 305 V CA -0.455 61.841 62.300 -0.008 0.000 0.855 305 V CB 1.553 33.376 31.823 -0.001 0.000 0.995 305 V HN 0.977 nan 8.190 nan 0.000 0.424 306 H N 6.171 125.227 119.070 -0.022 0.000 3.067 306 H HA 0.117 4.672 4.556 -0.002 0.000 0.265 306 H C 1.170 176.484 175.328 -0.023 0.000 1.234 306 H CA -0.572 55.470 56.048 -0.009 0.000 1.452 306 H CB 1.050 30.843 29.762 0.051 0.000 1.527 306 H HN 0.829 nan 8.280 nan 0.000 0.486 307 Q N 3.964 123.630 119.800 -0.223 0.000 2.170 307 Q HA -0.195 4.144 4.340 -0.002 0.000 0.203 307 Q C 0.821 176.654 176.000 -0.278 0.000 0.976 307 Q CA 1.421 57.089 55.803 -0.224 0.000 0.858 307 Q CB -0.159 28.367 28.738 -0.354 0.000 0.907 307 Q HN 0.752 nan 8.270 nan 0.000 0.433 308 E N 1.110 120.999 120.200 -0.517 0.000 2.204 308 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 308 E C 1.682 178.062 176.600 -0.368 0.000 0.989 308 E CA 1.492 57.648 56.400 -0.406 0.000 0.824 308 E CB 0.156 29.645 29.700 -0.352 0.000 0.756 308 E HN 0.646 nan 8.360 nan 0.000 0.477 309 S N -0.582 114.820 115.700 -0.495 0.000 2.604 309 S HA 0.119 4.588 4.470 -0.002 0.000 0.235 309 S C 1.724 176.287 174.600 -0.061 0.000 1.043 309 S CA -0.497 57.590 58.200 -0.189 0.000 0.997 309 S CB 0.032 63.209 63.200 -0.039 0.000 0.956 309 S HN 0.202 nan 8.310 nan 0.000 0.535 310 I N 2.721 123.258 120.570 -0.056 0.000 2.335 310 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 310 I C 2.087 178.232 176.117 0.047 0.000 1.129 310 I CA 1.713 63.030 61.300 0.028 0.000 1.402 310 I CB 0.095 38.127 38.000 0.053 0.000 1.069 310 I HN 0.410 nan 8.210 nan 0.000 0.424 311 V N -1.544 118.391 119.914 0.036 0.000 3.623 311 V HA -0.021 4.098 4.120 -0.002 0.000 0.271 311 V C 2.107 178.227 176.094 0.043 0.000 1.248 311 V CA 0.329 62.667 62.300 0.062 0.000 1.156 311 V CB -0.543 31.320 31.823 0.067 0.000 0.870 311 V HN 0.234 nan 8.190 nan 0.000 0.453 312 I N 1.743 122.323 120.570 0.017 0.000 2.127 312 I HA -0.049 4.120 4.170 -0.002 0.000 0.241 312 I C 0.390 176.519 176.117 0.020 0.000 1.075 312 I CA 1.433 62.735 61.300 0.005 0.000 1.334 312 I CB -2.837 35.158 38.000 -0.008 0.000 1.040 312 I HN 0.358 nan 8.210 nan 0.000 0.405 313 P HA -0.121 nan 4.420 nan 0.000 0.221 313 P C 1.365 178.715 177.300 0.083 0.000 1.150 313 P CA 1.257 64.389 63.100 0.052 0.000 0.800 313 P CB -0.076 31.659 31.700 0.058 0.000 0.787 314 E N 0.208 120.481 120.200 0.121 0.000 2.077 314 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 314 E C 1.896 178.511 176.600 0.026 0.000 0.989 314 E CA 0.736 57.279 56.400 0.237 0.000 0.800 314 E CB -1.004 28.874 29.700 0.297 0.000 0.746 314 E HN 0.397 nan 8.360 nan 0.000 0.452 315 N N 0.733 119.410 118.700 -0.039 0.000 2.104 315 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 315 N C 1.844 177.252 175.510 -0.169 0.000 1.024 315 N CA 0.934 53.897 53.050 -0.145 0.000 0.853 315 N CB -0.042 38.392 38.487 -0.088 0.000 1.008 315 N HN 0.138 nan 8.380 nan 0.000 0.424 316 I N 1.947 122.471 120.570 -0.076 0.000 2.202 316 I HA -0.203 3.966 4.170 -0.002 0.000 0.242 316 I C 1.727 177.814 176.117 -0.051 0.000 1.091 316 I CA 1.334 62.603 61.300 -0.052 0.000 1.368 316 I CB -1.262 36.738 38.000 -0.001 0.000 1.058 316 I HN 0.054 nan 8.210 nan 0.000 0.410 317 D N 0.180 120.588 120.400 0.014 0.000 2.144 317 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 317 D C 2.335 178.588 176.300 -0.078 0.000 0.984 317 D CA 1.050 55.155 54.000 0.175 0.000 0.834 317 D CB -0.450 40.619 40.800 0.448 0.000 0.955 317 D HN 0.342 nan 8.370 nan 0.000 0.465 318 C N 0.649 119.498 119.300 -0.752 0.000 2.429 318 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 318 C C 2.851 177.511 174.990 -0.550 0.000 1.262 318 C CA 0.155 58.417 59.018 -1.261 0.000 1.733 318 C CB -1.208 25.639 27.740 -1.489 0.000 2.010 318 C HN 0.245 nan 8.230 nan 0.000 0.483 319 I N 0.397 120.756 120.570 -0.353 0.000 2.163 319 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 319 I C 2.867 178.869 176.117 -0.191 0.000 1.085 319 I CA 1.689 62.848 61.300 -0.234 0.000 1.347 319 I CB -0.554 37.350 38.000 -0.161 0.000 1.044 319 I HN 0.341 nan 8.210 nan 0.000 0.408 320 R N 0.533 120.965 120.500 -0.113 0.000 2.092 320 R HA -0.114 4.225 4.340 -0.002 0.000 0.231 320 R C 2.418 178.652 176.300 -0.110 0.000 1.119 320 R CA 1.396 57.482 56.100 -0.024 0.000 0.970 320 R CB -0.433 29.953 30.300 0.144 0.000 0.864 320 R HN 0.393 nan 8.270 nan 0.000 0.440 321 A N 1.225 123.870 122.820 -0.292 0.000 1.855 321 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 321 A C 2.196 179.476 177.584 -0.507 0.000 1.191 321 A CA 1.322 53.024 52.037 -0.557 0.000 0.613 321 A CB -0.407 18.116 19.000 -0.796 0.000 0.829 321 A HN 0.162 nan 8.150 nan 0.000 0.442 322 M N -0.768 118.598 119.600 -0.390 0.000 2.229 322 M HA 0.011 4.490 4.480 -0.002 0.000 0.264 322 M C 1.461 177.548 176.300 -0.355 0.000 1.063 322 M CA 1.086 56.176 55.300 -0.350 0.000 1.114 322 M CB -0.247 32.178 32.600 -0.292 0.000 1.387 322 M HN 0.282 nan 8.290 nan 0.000 0.420 323 L N -0.272 120.764 121.223 -0.311 0.000 2.592 323 L HA 0.064 4.403 4.340 -0.002 0.000 0.227 323 L C 0.288 176.996 176.870 -0.271 0.000 1.127 323 L CA 0.026 54.717 54.840 -0.248 0.000 0.884 323 L CB -0.181 41.775 42.059 -0.171 0.000 1.065 323 L HN 0.385 nan 8.230 nan 0.000 0.457 324 Q N -0.868 118.661 119.800 -0.452 0.000 2.468 324 Q HA -0.264 4.075 4.340 -0.002 0.000 0.289 324 Q C 0.961 176.910 176.000 -0.086 0.000 1.299 324 Q CA 0.560 56.061 55.803 -0.504 0.000 0.838 324 Q CB -1.548 26.932 28.738 -0.430 0.000 1.195 324 Q HN 0.569 nan 8.270 nan 0.000 0.456 325 M N -0.493 119.090 119.600 -0.028 0.000 2.435 325 M HA 0.021 4.500 4.480 -0.002 0.000 0.265 325 M C 0.561 176.939 176.300 0.129 0.000 1.104 325 M CA 0.967 56.293 55.300 0.044 0.000 1.140 325 M CB 0.433 33.043 32.600 0.018 0.000 1.372 325 M HN 0.190 nan 8.290 nan 0.000 0.456 326 E N 0.167 120.510 120.200 0.239 0.000 2.274 326 E HA 0.106 4.455 4.350 -0.002 0.000 0.269 326 E C -0.022 176.832 176.600 0.422 0.000 0.891 326 E CA -0.137 56.423 56.400 0.266 0.000 0.784 326 E CB 1.099 30.932 29.700 0.220 0.000 1.225 326 E HN -0.015 nan 8.360 nan 0.000 0.412 327 E N 2.957 123.313 120.200 0.259 0.000 2.152 327 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 327 E C -0.422 176.234 176.600 0.094 0.000 0.983 327 E CA 0.684 57.160 56.400 0.126 0.000 0.818 327 E CB 0.340 30.043 29.700 0.005 0.000 0.758 327 E HN 0.531 nan 8.360 nan 0.000 0.467 328 D N 1.017 121.439 120.400 0.038 0.000 2.317 328 D HA -0.008 4.631 4.640 -0.002 0.000 0.234 328 D C 1.120 177.226 176.300 -0.323 0.000 1.112 328 D CA -0.288 53.667 54.000 -0.074 0.000 0.840 328 D CB 0.482 41.273 40.800 -0.016 0.000 1.078 328 D HN 0.037 nan 8.370 nan 0.000 0.486 329 N N 4.005 122.337 118.700 -0.613 0.000 2.104 329 N HA -0.229 4.510 4.740 -0.002 0.000 0.190 329 N C 1.502 176.572 175.510 -0.734 0.000 1.024 329 N CA 1.248 53.568 53.050 -1.217 0.000 0.853 329 N CB -0.626 37.223 38.487 -1.063 0.000 1.008 329 N HN 0.357 nan 8.380 nan 0.000 0.424 330 F N 0.973 120.733 119.950 -0.316 0.000 2.234 330 F HA 0.056 4.582 4.527 -0.002 0.000 0.299 330 F C 2.596 178.305 175.800 -0.151 0.000 1.087 330 F CA 0.853 58.730 58.000 -0.206 0.000 1.340 330 F CB -0.266 38.643 39.000 -0.152 0.000 1.031 330 F HN 0.082 nan 8.300 nan 0.000 0.500 331 K N 0.134 120.542 120.400 0.013 0.000 2.057 331 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 331 K C 2.422 179.012 176.600 -0.016 0.000 1.050 331 K CA 1.535 57.826 56.287 0.007 0.000 0.935 331 K CB -0.657 31.848 32.500 0.008 0.000 0.715 331 K HN 0.042 nan 8.250 nan 0.000 0.439 332 S N -0.098 115.555 115.700 -0.078 0.000 2.356 332 S HA -0.090 4.379 4.470 -0.002 0.000 0.223 332 S C 1.902 176.493 174.600 -0.015 0.000 1.032 332 S CA 1.447 59.634 58.200 -0.022 0.000 1.005 332 S CB -0.361 62.852 63.200 0.022 0.000 0.867 332 S HN 0.373 nan 8.310 nan 0.000 0.449 333 I N 1.450 121.976 120.570 -0.074 0.000 2.163 333 I HA -0.169 4.000 4.170 -0.002 0.000 0.243 333 I C 2.685 178.812 176.117 0.016 0.000 1.085 333 I CA 1.399 62.679 61.300 -0.032 0.000 1.347 333 I CB -0.355 37.591 38.000 -0.089 0.000 1.044 333 I HN 0.310 nan 8.210 nan 0.000 0.408 334 E N 0.692 120.910 120.200 0.030 0.000 2.072 334 E HA -0.238 4.111 4.350 -0.002 0.000 0.191 334 E C 2.042 178.659 176.600 0.028 0.000 0.985 334 E CA 1.022 57.444 56.400 0.036 0.000 0.801 334 E CB -0.267 29.457 29.700 0.041 0.000 0.750 334 E HN 0.437 nan 8.360 nan 0.000 0.452 335 K N 0.491 120.906 120.400 0.026 0.000 2.009 335 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 335 K C 2.175 178.792 176.600 0.029 0.000 1.049 335 K CA 1.913 58.216 56.287 0.027 0.000 0.929 335 K CB -0.107 32.411 32.500 0.030 0.000 0.714 335 K HN -0.007 nan 8.250 nan 0.000 0.440 336 T N 1.392 115.965 114.554 0.032 0.000 2.652 336 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 336 T C 1.590 176.309 174.700 0.032 0.000 1.039 336 T CA 1.707 63.828 62.100 0.034 0.000 1.153 336 T CB -0.448 68.445 68.868 0.042 0.000 0.863 336 T HN 0.306 nan 8.240 nan 0.000 0.428 337 N N 0.890 119.609 118.700 0.032 0.000 2.069 337 N HA -0.086 4.653 4.740 -0.002 0.000 0.191 337 N C 1.756 177.283 175.510 0.028 0.000 1.031 337 N CA 1.169 54.238 53.050 0.032 0.000 0.852 337 N CB -0.326 38.181 38.487 0.032 0.000 1.018 337 N HN 0.467 nan 8.380 nan 0.000 0.423 338 K N 0.625 121.041 120.400 0.026 0.000 2.026 338 K HA -0.022 4.297 4.320 -0.002 0.000 0.208 338 K C 1.898 178.512 176.600 0.023 0.000 1.048 338 K CA 1.364 57.665 56.287 0.023 0.000 0.929 338 K CB -0.159 32.354 32.500 0.021 0.000 0.713 338 K HN 0.116 nan 8.250 nan 0.000 0.439 339 A N 0.992 123.826 122.820 0.024 0.000 1.933 339 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 339 A C 2.029 179.629 177.584 0.026 0.000 1.175 339 A CA 1.740 53.791 52.037 0.024 0.000 0.628 339 A CB -0.409 18.607 19.000 0.026 0.000 0.814 339 A HN 0.407 nan 8.150 nan 0.000 0.444 340 M N -1.616 118.001 119.600 0.028 0.000 2.541 340 M HA 0.178 4.657 4.480 -0.002 0.000 0.252 340 M C 1.271 177.588 176.300 0.027 0.000 1.125 340 M CA 0.762 56.079 55.300 0.030 0.000 1.091 340 M CB 0.223 32.843 32.600 0.033 0.000 1.420 340 M HN 0.615 nan 8.290 nan 0.000 0.486 341 G N 2.864 111.679 108.800 0.025 0.000 2.182 341 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.248 341 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.248 341 G C 0.008 174.923 174.900 0.025 0.000 1.042 341 G CA 0.446 45.559 45.100 0.022 0.000 0.775 341 G HN 0.619 nan 8.290 nan 0.000 0.501 342 I N -4.293 116.295 120.570 0.030 0.000 3.170 342 I HA 0.857 5.026 4.170 -0.002 0.000 0.312 342 I C 0.029 176.166 176.117 0.034 0.000 1.085 342 I CA -1.546 59.776 61.300 0.035 0.000 0.999 342 I CB 1.546 39.571 38.000 0.041 0.000 1.233 342 I HN 0.057 nan 8.210 nan 0.000 0.467 343 Q N 0.000 119.822 119.800 0.037 0.000 2.315 343 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 343 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 343 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 343 Q HN 0.000 nan 8.270 nan 0.000 0.481