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 3n2l_1_E DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE EXXXXXXXXN LVGSKLEGRV MLVDDVITAG TAIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQEKG KGELSAIQEV ERDFGCAVIS IVSLTDLITY LEQQGNNTEH DATA SEQUENCE LEAVKAYRAQ YGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.251 176.300 -0.082 0.000 1.140 2 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 2 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 3 K N 0.998 121.302 120.400 -0.161 0.000 2.107 3 K HA 0.643 4.962 4.320 -0.002 0.000 0.251 3 K C 1.137 177.640 176.600 -0.162 0.000 1.012 3 K CA 0.264 56.465 56.287 -0.145 0.000 0.920 3 K CB 1.317 33.736 32.500 -0.136 0.000 1.033 3 K HN 0.772 nan 8.250 nan 0.000 0.478 4 A N 1.317 124.121 122.820 -0.027 0.000 1.927 4 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 4 A C 2.058 179.690 177.584 0.080 0.000 1.185 4 A CA 2.067 54.131 52.037 0.045 0.000 0.639 4 A CB -1.027 18.035 19.000 0.104 0.000 0.820 4 A HN 0.859 nan 8.150 nan 0.000 0.451 5 Y N -0.773 119.607 120.300 0.132 0.000 2.373 5 Y HA 0.014 4.563 4.550 -0.002 0.000 0.293 5 Y C 2.090 178.053 175.900 0.106 0.000 1.129 5 Y CA 1.189 59.419 58.100 0.217 0.000 1.226 5 Y CB -0.700 37.910 38.460 0.250 0.000 1.000 5 Y HN 0.381 nan 8.280 nan 0.000 0.549 6 Q N 0.760 120.222 119.800 -0.564 0.000 2.049 6 Q HA -0.137 4.202 4.340 -0.002 0.000 0.198 6 Q C 2.419 178.348 176.000 -0.118 0.000 0.971 6 Q CA 1.508 57.105 55.803 -0.344 0.000 0.833 6 Q CB -0.233 28.247 28.738 -0.429 0.000 0.896 6 Q HN 0.576 nan 8.270 nan 0.000 0.434 7 R N 1.305 121.757 120.500 -0.080 0.000 2.073 7 R HA -0.182 4.157 4.340 -0.002 0.000 0.234 7 R C 1.715 178.002 176.300 -0.022 0.000 1.134 7 R CA 1.691 57.795 56.100 0.007 0.000 0.952 7 R CB 0.003 30.352 30.300 0.082 0.000 0.850 7 R HN 0.257 nan 8.270 nan 0.000 0.433 8 E N -0.345 119.863 120.200 0.015 0.000 2.110 8 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 8 E C 1.688 178.184 176.600 -0.173 0.000 0.988 8 E CA 1.385 57.811 56.400 0.043 0.000 0.804 8 E CB -0.228 29.622 29.700 0.249 0.000 0.745 8 E HN 0.334 nan 8.360 nan 0.000 0.458 9 F N 1.188 120.787 119.950 -0.585 0.000 2.186 9 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 9 F C 1.861 177.499 175.800 -0.271 0.000 1.090 9 F CA 1.147 58.660 58.000 -0.810 0.000 1.307 9 F CB -0.055 38.475 39.000 -0.784 0.000 1.019 9 F HN -0.090 nan 8.300 nan 0.000 0.489 10 I N 0.155 120.498 120.570 -0.378 0.000 2.286 10 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 10 I C 2.193 178.043 176.117 -0.445 0.000 1.115 10 I CA 1.487 62.506 61.300 -0.469 0.000 1.392 10 I CB -0.484 37.207 38.000 -0.515 0.000 1.065 10 I HN 0.199 nan 8.210 nan 0.000 0.418 11 E N 0.373 120.403 120.200 -0.283 0.000 2.072 11 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 11 E C 2.023 178.620 176.600 -0.005 0.000 0.985 11 E CA 1.193 57.535 56.400 -0.096 0.000 0.801 11 E CB -0.164 29.560 29.700 0.040 0.000 0.750 11 E HN 0.387 nan 8.360 nan 0.000 0.452 12 F N 1.726 121.582 119.950 -0.156 0.000 2.095 12 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 12 F C 2.120 177.902 175.800 -0.030 0.000 1.104 12 F CA 1.539 59.515 58.000 -0.041 0.000 1.232 12 F CB -0.644 38.376 39.000 0.032 0.000 0.987 12 F HN -0.045 nan 8.300 nan 0.000 0.475 13 A N 0.906 123.498 122.820 -0.381 0.000 1.908 13 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 13 A C 2.386 179.711 177.584 -0.431 0.000 1.181 13 A CA 1.936 53.660 52.037 -0.522 0.000 0.627 13 A CB -1.260 17.365 19.000 -0.626 0.000 0.818 13 A HN 0.522 nan 8.150 nan 0.000 0.445 14 L N -0.993 120.052 121.223 -0.295 0.000 2.017 14 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 14 L C 2.705 179.499 176.870 -0.127 0.000 1.073 14 L CA 1.901 56.627 54.840 -0.189 0.000 0.745 14 L CB -0.621 41.383 42.059 -0.091 0.000 0.894 14 L HN 0.555 nan 8.230 nan 0.000 0.432 15 E N 0.374 120.530 120.200 -0.073 0.000 2.085 15 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 15 E C 1.350 177.913 176.600 -0.063 0.000 0.994 15 E CA 1.125 57.517 56.400 -0.013 0.000 0.801 15 E CB 0.265 30.013 29.700 0.081 0.000 0.743 15 E HN 0.245 nan 8.360 nan 0.000 0.453 16 K N 0.225 120.527 120.400 -0.164 0.000 2.417 16 K HA 0.029 4.348 4.320 -0.002 0.000 0.196 16 K C 0.165 176.595 176.600 -0.284 0.000 1.023 16 K CA 0.134 56.300 56.287 -0.203 0.000 1.122 16 K CB 0.723 33.077 32.500 -0.244 0.000 0.850 16 K HN 0.124 nan 8.250 nan 0.000 0.521 17 Q N -1.354 118.286 119.800 -0.266 0.000 2.416 17 Q HA -0.163 4.176 4.340 -0.002 0.000 0.235 17 Q C 1.243 177.006 176.000 -0.396 0.000 0.773 17 Q CA 0.820 56.470 55.803 -0.255 0.000 1.286 17 Q CB -2.879 25.760 28.738 -0.166 0.000 1.556 17 Q HN 0.180 nan 8.270 nan 0.000 0.650 18 V N -0.417 119.119 119.914 -0.631 0.000 2.358 18 V HA -0.078 4.041 4.120 -0.002 0.000 0.246 18 V C 1.153 176.767 176.094 -0.799 0.000 1.047 18 V CA 1.796 63.547 62.300 -0.915 0.000 1.035 18 V CB -0.092 30.808 31.823 -1.538 0.000 0.658 18 V HN 0.351 nan 8.190 nan 0.000 0.452 19 L N 0.920 121.777 121.223 -0.611 0.000 2.296 19 L HA 0.512 4.851 4.340 -0.002 0.000 0.286 19 L C -0.462 176.159 176.870 -0.416 0.000 1.023 19 L CA 0.074 54.639 54.840 -0.459 0.000 0.812 19 L CB 1.075 42.895 42.059 -0.399 0.000 1.223 19 L HN 0.042 nan 8.230 nan 0.000 0.421 20 K N 4.629 124.784 120.400 -0.408 0.000 2.464 20 K HA 0.528 4.847 4.320 -0.002 0.000 0.253 20 K C -1.541 174.948 176.600 -0.185 0.000 0.933 20 K CA -0.515 55.631 56.287 -0.236 0.000 0.801 20 K CB 2.048 34.526 32.500 -0.035 0.000 1.271 20 K HN 0.275 nan 8.250 nan 0.000 0.430 21 F N 0.406 120.542 119.950 0.309 0.000 2.432 21 F HA 0.700 5.226 4.527 -0.002 0.000 0.329 21 F C 1.112 177.181 175.800 0.448 0.000 1.076 21 F CA 0.170 58.398 58.000 0.380 0.000 1.018 21 F CB 1.964 41.099 39.000 0.226 0.000 1.201 21 F HN 0.779 nan 8.300 nan 0.000 0.489 22 G N 1.489 110.634 108.800 0.575 0.000 2.470 22 G HA2 0.175 4.134 3.960 -0.002 0.000 0.145 22 G HA3 0.175 4.134 3.960 -0.002 0.000 0.145 22 G C -1.629 173.274 174.900 0.006 0.000 1.223 22 G CA -0.897 44.294 45.100 0.151 0.000 1.058 22 G HN 0.459 nan 8.290 nan 0.000 0.469 23 E N 0.330 120.298 120.200 -0.387 0.000 2.331 23 E HA 0.545 4.894 4.350 -0.002 0.000 0.243 23 E C -1.483 174.822 176.600 -0.492 0.000 0.925 23 E CA -0.265 55.984 56.400 -0.252 0.000 0.760 23 E CB 1.448 31.046 29.700 -0.170 0.000 1.254 23 E HN 0.229 nan 8.360 nan 0.000 0.419 24 F N 0.509 120.464 119.950 0.007 0.000 2.483 24 F HA 0.397 4.923 4.527 -0.002 0.000 0.329 24 F C 0.854 176.626 175.800 -0.046 0.000 1.064 24 F CA -0.869 57.103 58.000 -0.046 0.000 0.986 24 F CB 2.037 41.017 39.000 -0.033 0.000 1.218 24 F HN 0.058 nan 8.300 nan 0.000 0.484 25 T N 3.790 118.403 114.554 0.098 0.000 2.788 25 T HA 0.495 4.844 4.350 -0.002 0.000 0.296 25 T C -0.682 174.045 174.700 0.047 0.000 1.009 25 T CA -0.561 61.562 62.100 0.040 0.000 0.949 25 T CB -0.099 68.763 68.868 -0.009 0.000 0.946 25 T HN 0.368 nan 8.240 nan 0.000 0.453 26 L N 5.668 126.931 121.223 0.066 0.000 2.290 26 L HA 0.327 4.666 4.340 -0.002 0.000 0.284 26 L C 1.305 178.204 176.870 0.048 0.000 1.078 26 L CA -0.697 54.189 54.840 0.077 0.000 0.815 26 L CB 1.119 43.219 42.059 0.069 0.000 1.162 26 L HN 0.667 nan 8.230 nan 0.000 0.435 27 K N 0.744 121.173 120.400 0.049 0.000 2.211 27 K HA -0.167 4.152 4.320 -0.002 0.000 0.204 27 K C 2.027 178.645 176.600 0.031 0.000 1.047 27 K CA 1.417 57.722 56.287 0.031 0.000 0.935 27 K CB -0.238 32.281 32.500 0.031 0.000 0.728 27 K HN 0.730 nan 8.250 nan 0.000 0.452 28 S N -1.239 114.484 115.700 0.038 0.000 2.440 28 S HA -0.035 4.434 4.470 -0.002 0.000 0.238 28 S C 1.644 176.260 174.600 0.027 0.000 1.010 28 S CA 1.045 59.264 58.200 0.032 0.000 0.972 28 S CB -0.220 63.000 63.200 0.034 0.000 0.774 28 S HN 0.485 nan 8.310 nan 0.000 0.501 29 G N 1.242 110.058 108.800 0.027 0.000 3.426 29 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.196 29 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.196 29 G C -0.024 174.891 174.900 0.025 0.000 1.763 29 G CA -0.460 44.653 45.100 0.022 0.000 1.210 29 G HN 0.499 nan 8.290 nan 0.000 0.472 30 R N 1.042 121.559 120.500 0.028 0.000 2.678 30 R HA 0.354 4.693 4.340 -0.002 0.000 0.264 30 R C -0.102 176.221 176.300 0.038 0.000 0.995 30 R CA 0.464 56.583 56.100 0.032 0.000 1.098 30 R CB 0.286 30.606 30.300 0.033 0.000 0.949 30 R HN 0.221 nan 8.270 nan 0.000 0.422 31 K N 0.897 121.321 120.400 0.040 0.000 2.248 31 K HA 0.153 4.472 4.320 -0.002 0.000 0.281 31 K C -0.711 175.931 176.600 0.069 0.000 1.054 31 K CA 0.038 56.353 56.287 0.047 0.000 0.903 31 K CB 1.550 34.069 32.500 0.033 0.000 1.077 31 K HN 0.399 nan 8.250 nan 0.000 0.474 32 S N 4.039 119.800 115.700 0.101 0.000 2.503 32 S HA 0.490 4.959 4.470 -0.002 0.000 0.301 32 S C -1.997 172.739 174.600 0.227 0.000 1.087 32 S CA -1.910 56.360 58.200 0.115 0.000 1.042 32 S CB 1.016 64.218 63.200 0.003 0.000 1.043 32 S HN 0.525 nan 8.310 nan 0.000 0.489 33 P HA 0.113 nan 4.420 nan 0.000 0.241 33 P C -0.513 177.160 177.300 0.621 0.000 1.191 33 P CA 0.548 63.876 63.100 0.380 0.000 0.771 33 P CB -0.299 31.602 31.700 0.335 0.000 0.929 34 Y N -2.553 117.987 120.300 0.400 0.000 2.588 34 Y HA 0.730 5.280 4.550 -0.001 0.000 0.343 34 Y C -1.720 174.183 175.900 0.004 0.000 1.065 34 Y CA -2.065 56.182 58.100 0.246 0.000 1.038 34 Y CB 0.863 39.399 38.460 0.126 0.000 1.297 34 Y HN -0.279 nan 8.280 nan 0.000 0.467 35 F N 3.472 123.041 119.950 -0.634 0.000 2.551 35 F HA 0.719 5.246 4.527 -0.001 0.000 0.316 35 F C -2.094 173.513 175.800 -0.322 0.000 1.089 35 F CA -2.044 55.505 58.000 -0.751 0.000 0.915 35 F CB 1.891 40.098 39.000 -1.321 0.000 1.186 35 F HN 0.596 nan 8.300 nan 0.000 0.456 36 F N 6.171 125.454 119.950 -1.111 0.000 2.617 36 F HA 0.414 4.940 4.527 -0.002 0.000 0.325 36 F C -1.530 173.725 175.800 -0.908 0.000 1.179 36 F CA -0.489 57.084 58.000 -0.712 0.000 0.965 36 F CB 0.864 39.687 39.000 -0.295 0.000 1.232 36 F HN 0.462 nan 8.300 nan 0.000 0.461 37 N N 4.504 122.630 118.700 -0.957 0.000 2.576 37 N HA 0.404 5.143 4.740 -0.002 0.000 0.269 37 N C 0.071 175.185 175.510 -0.660 0.000 1.058 37 N CA 0.141 52.832 53.050 -0.599 0.000 0.860 37 N CB 1.760 40.084 38.487 -0.271 0.000 1.249 37 N HN 0.673 nan 8.380 nan 0.000 0.525 38 A N 2.244 124.788 122.820 -0.459 0.000 2.121 38 A HA 0.092 4.411 4.320 -0.002 0.000 0.218 38 A C 1.866 179.370 177.584 -0.134 0.000 1.154 38 A CA 1.402 53.265 52.037 -0.290 0.000 0.679 38 A CB -0.672 18.464 19.000 0.227 0.000 0.795 38 A HN 0.662 nan 8.150 nan 0.000 0.458 39 G N 0.146 108.878 108.800 -0.113 0.000 2.462 39 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 39 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 39 G C 1.347 176.191 174.900 -0.092 0.000 1.121 39 G CA 0.960 46.030 45.100 -0.051 0.000 0.758 39 G HN 0.489 nan 8.290 nan 0.000 0.559 40 L N -0.275 120.807 121.223 -0.235 0.000 2.450 40 L HA 0.103 4.442 4.340 -0.002 0.000 0.224 40 L C 0.519 177.253 176.870 -0.227 0.000 1.149 40 L CA -0.161 54.520 54.840 -0.264 0.000 0.816 40 L CB -0.232 41.599 42.059 -0.380 0.000 0.932 40 L HN 0.029 nan 8.230 nan 0.000 0.449 41 F N 1.845 121.728 119.950 -0.113 0.000 2.652 41 F HA 0.066 4.593 4.527 -0.001 0.000 0.352 41 F C 1.047 176.852 175.800 0.007 0.000 1.259 41 F CA -0.699 57.270 58.000 -0.052 0.000 1.249 41 F CB -0.680 38.332 39.000 0.020 0.000 1.628 41 F HN 0.222 nan 8.300 nan 0.000 0.654 42 N N -0.910 117.882 118.700 0.153 0.000 2.238 42 N HA 0.061 4.800 4.740 -0.002 0.000 0.235 42 N C -0.029 175.528 175.510 0.078 0.000 1.209 42 N CA -0.156 52.948 53.050 0.090 0.000 0.879 42 N CB -0.128 38.379 38.487 0.034 0.000 1.136 42 N HN 0.280 nan 8.380 nan 0.000 0.517 43 T N -5.717 108.903 114.554 0.109 0.000 2.926 43 T HA 0.637 4.986 4.350 -0.002 0.000 0.289 43 T C 1.241 175.995 174.700 0.090 0.000 1.054 43 T CA -0.347 61.805 62.100 0.086 0.000 1.015 43 T CB 1.456 70.377 68.868 0.088 0.000 1.167 43 T HN -0.044 nan 8.240 nan 0.000 0.526 44 G N 0.211 109.048 108.800 0.061 0.000 2.446 44 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 44 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 44 G C 1.479 176.409 174.900 0.050 0.000 1.168 44 G CA 0.832 45.959 45.100 0.045 0.000 0.771 44 G HN 0.838 nan 8.290 nan 0.000 0.551 45 R N 0.297 120.835 120.500 0.064 0.000 2.120 45 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 45 R C 2.032 178.395 176.300 0.105 0.000 1.123 45 R CA 1.606 57.740 56.100 0.057 0.000 0.975 45 R CB -0.174 30.165 30.300 0.064 0.000 0.866 45 R HN 0.259 nan 8.270 nan 0.000 0.446 46 D N 0.613 121.146 120.400 0.222 0.000 2.097 46 D HA -0.178 4.461 4.640 -0.002 0.000 0.195 46 D C 1.949 178.379 176.300 0.217 0.000 0.989 46 D CA 1.125 55.372 54.000 0.411 0.000 0.827 46 D CB -0.225 40.845 40.800 0.451 0.000 0.966 46 D HN 0.288 nan 8.370 nan 0.000 0.456 47 L N 0.655 121.954 121.223 0.125 0.000 2.131 47 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 47 L C 2.508 179.372 176.870 -0.009 0.000 1.092 47 L CA 0.866 55.742 54.840 0.059 0.000 0.759 47 L CB -0.371 41.712 42.059 0.040 0.000 0.903 47 L HN -0.019 nan 8.230 nan 0.000 0.435 48 A N 0.192 122.991 122.820 -0.036 0.000 1.855 48 A HA -0.172 4.147 4.320 -0.002 0.000 0.215 48 A C 2.414 179.865 177.584 -0.221 0.000 1.191 48 A CA 1.236 53.214 52.037 -0.098 0.000 0.613 48 A CB -0.419 18.532 19.000 -0.082 0.000 0.829 48 A HN 0.264 nan 8.150 nan 0.000 0.442 49 R N -1.103 119.194 120.500 -0.338 0.000 2.073 49 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 49 R C 2.144 178.121 176.300 -0.539 0.000 1.134 49 R CA 1.454 57.141 56.100 -0.689 0.000 0.952 49 R CB -0.772 28.816 30.300 -1.186 0.000 0.850 49 R HN 0.484 nan 8.270 nan 0.000 0.433 50 L N 0.680 121.815 121.223 -0.146 0.000 2.013 50 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 50 L C 2.114 179.102 176.870 0.196 0.000 1.073 50 L CA 2.280 57.235 54.840 0.192 0.000 0.753 50 L CB -1.025 41.106 42.059 0.119 0.000 0.890 50 L HN 0.219 nan 8.230 nan 0.000 0.432 51 G N -1.360 107.461 108.800 0.034 0.000 2.448 51 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 51 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 51 G C 1.724 176.611 174.900 -0.022 0.000 1.135 51 G CA 0.517 45.638 45.100 0.035 0.000 0.784 51 G HN 0.398 nan 8.290 nan 0.000 0.543 52 R N -0.702 119.674 120.500 -0.207 0.000 2.092 52 R HA 0.025 4.364 4.340 -0.002 0.000 0.231 52 R C 2.246 178.380 176.300 -0.277 0.000 1.119 52 R CA 0.939 56.857 56.100 -0.303 0.000 0.970 52 R CB -0.391 29.567 30.300 -0.569 0.000 0.864 52 R HN 0.369 nan 8.270 nan 0.000 0.440 53 F N -0.342 119.571 119.950 -0.061 0.000 2.102 53 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 53 F C 2.034 177.708 175.800 -0.210 0.000 1.105 53 F CA 0.964 58.902 58.000 -0.103 0.000 1.239 53 F CB -1.050 37.914 39.000 -0.061 0.000 0.991 53 F HN -0.041 nan 8.300 nan 0.000 0.474 54 Y N 0.046 120.326 120.300 -0.033 0.000 2.165 54 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 54 Y C 2.564 178.368 175.900 -0.161 0.000 1.155 54 Y CA 1.452 59.489 58.100 -0.105 0.000 1.164 54 Y CB -0.932 37.478 38.460 -0.084 0.000 0.978 54 Y HN 0.034 nan 8.280 nan 0.000 0.513 55 A N -0.269 122.544 122.820 -0.012 0.000 1.930 55 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 55 A C 2.392 179.794 177.584 -0.304 0.000 1.175 55 A CA 1.582 53.530 52.037 -0.148 0.000 0.627 55 A CB -1.172 17.765 19.000 -0.105 0.000 0.815 55 A HN 0.418 nan 8.150 nan 0.000 0.443 56 A N -0.067 122.588 122.820 -0.275 0.000 1.902 56 A HA 0.177 4.496 4.320 -0.002 0.000 0.217 56 A C 2.491 179.657 177.584 -0.696 0.000 1.181 56 A CA 2.001 53.765 52.037 -0.455 0.000 0.623 56 A CB -0.961 17.723 19.000 -0.527 0.000 0.818 56 A HN 1.009 nan 8.150 nan 0.000 0.443 57 A N -0.433 122.019 122.820 -0.614 0.000 1.898 57 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 57 A C 2.191 179.677 177.584 -0.163 0.000 1.181 57 A CA 1.367 53.199 52.037 -0.341 0.000 0.620 57 A CB -0.552 18.347 19.000 -0.169 0.000 0.819 57 A HN 0.463 nan 8.150 nan 0.000 0.442 58 L N -0.581 120.557 121.223 -0.143 0.000 1.994 58 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 58 L C 2.599 179.454 176.870 -0.025 0.000 1.071 58 L CA 1.395 56.197 54.840 -0.063 0.000 0.745 58 L CB -0.477 41.552 42.059 -0.049 0.000 0.892 58 L HN 0.266 nan 8.230 nan 0.000 0.431 59 V N -0.100 119.752 119.914 -0.104 0.000 2.332 59 V HA -0.339 3.780 4.120 -0.002 0.000 0.248 59 V C 2.189 178.268 176.094 -0.024 0.000 1.055 59 V CA 2.169 64.424 62.300 -0.075 0.000 1.038 59 V CB -0.518 31.203 31.823 -0.170 0.000 0.651 59 V HN 0.519 nan 8.190 nan 0.000 0.450 60 D N 0.274 120.646 120.400 -0.047 0.000 2.144 60 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 60 D C 2.337 178.667 176.300 0.049 0.000 0.984 60 D CA 1.637 55.656 54.000 0.032 0.000 0.834 60 D CB -0.122 40.729 40.800 0.084 0.000 0.955 60 D HN 0.552 nan 8.370 nan 0.000 0.465 61 S N -1.230 114.490 115.700 0.034 0.000 2.402 61 S HA 0.031 4.500 4.470 -0.002 0.000 0.229 61 S C 2.066 176.696 174.600 0.050 0.000 1.021 61 S CA 1.474 59.700 58.200 0.044 0.000 0.974 61 S CB -0.497 62.725 63.200 0.037 0.000 0.800 61 S HN 0.527 nan 8.310 nan 0.000 0.484 62 G N 0.955 109.787 108.800 0.054 0.000 2.179 62 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 62 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 62 G C 0.114 175.057 174.900 0.070 0.000 0.977 62 G CA 0.226 45.358 45.100 0.053 0.000 0.641 62 G HN 0.621 nan 8.290 nan 0.000 0.533 63 I N 1.689 122.318 120.570 0.098 0.000 2.598 63 I HA 0.143 4.312 4.170 -0.002 0.000 0.284 63 I C 0.747 176.980 176.117 0.192 0.000 1.140 63 I CA 0.264 61.638 61.300 0.124 0.000 1.420 63 I CB 0.505 38.576 38.000 0.118 0.000 1.387 63 I HN 0.193 nan 8.210 nan 0.000 0.553 64 E N 6.873 127.144 120.200 0.120 0.000 2.289 64 E HA 0.387 4.736 4.350 -0.002 0.000 0.278 64 E C -1.058 175.626 176.600 0.139 0.000 1.032 64 E CA -0.266 56.167 56.400 0.055 0.000 0.854 64 E CB 0.944 30.637 29.700 -0.012 0.000 1.046 64 E HN 0.385 nan 8.360 nan 0.000 0.409 65 F N -0.062 119.893 119.950 0.008 0.000 2.588 65 F HA 0.455 4.981 4.527 -0.001 0.000 0.310 65 F C 0.010 175.819 175.800 0.015 0.000 1.082 65 F CA -1.069 56.939 58.000 0.013 0.000 0.929 65 F CB 1.220 40.232 39.000 0.020 0.000 1.254 65 F HN 0.176 nan 8.300 nan 0.000 0.455 66 D N 0.894 121.368 120.400 0.122 0.000 2.355 66 D HA 0.126 4.765 4.640 -0.002 0.000 0.206 66 D C -0.318 176.070 176.300 0.147 0.000 1.010 66 D CA 0.911 54.937 54.000 0.044 0.000 0.875 66 D CB 1.793 42.612 40.800 0.032 0.000 0.966 66 D HN 0.308 nan 8.370 nan 0.000 0.512 67 V N 1.039 121.132 119.914 0.299 0.000 2.969 67 V HA 0.357 4.476 4.120 -0.002 0.000 0.304 67 V C -1.996 174.293 176.094 0.326 0.000 1.192 67 V CA -0.967 61.498 62.300 0.275 0.000 0.962 67 V CB 2.593 34.504 31.823 0.145 0.000 1.045 67 V HN -0.113 nan 8.190 nan 0.000 0.428 68 L N 6.652 128.051 121.223 0.294 0.000 2.265 68 L HA 0.663 5.002 4.340 -0.002 0.000 0.289 68 L C -1.030 175.968 176.870 0.214 0.000 1.033 68 L CA 0.050 54.982 54.840 0.154 0.000 0.814 68 L CB 1.065 43.207 42.059 0.138 0.000 1.203 68 L HN 0.677 nan 8.230 nan 0.000 0.423 69 F N 4.165 124.115 119.950 -0.001 0.000 2.458 69 F HA 0.781 5.307 4.527 -0.002 0.000 0.336 69 F C 0.326 176.126 175.800 0.001 0.000 1.114 69 F CA -0.674 57.329 58.000 0.005 0.000 0.987 69 F CB 1.685 40.671 39.000 -0.024 0.000 1.130 69 F HN 0.502 nan 8.300 nan 0.000 0.458 70 G N 6.636 115.004 108.800 -0.720 0.000 2.502 70 G HA2 0.538 4.497 3.960 -0.002 0.000 0.311 70 G HA3 0.538 4.497 3.960 -0.002 0.000 0.311 70 G C -3.201 171.154 174.900 -0.910 0.000 1.270 70 G CA -1.717 43.025 45.100 -0.598 0.000 0.948 70 G HN 0.424 nan 8.290 nan 0.000 0.487 71 P HA 0.334 nan 4.420 nan 0.000 0.279 71 P C 0.173 177.316 177.300 -0.261 0.000 1.239 71 P CA -0.162 62.676 63.100 -0.437 0.000 0.789 71 P CB 1.580 33.200 31.700 -0.134 0.000 0.933 72 A N 3.273 125.954 122.820 -0.231 0.000 2.520 72 A HA 0.080 4.399 4.320 -0.002 0.000 0.245 72 A C 0.139 177.585 177.584 -0.230 0.000 1.072 72 A CA 0.362 52.179 52.037 -0.365 0.000 0.761 72 A CB -0.579 18.086 19.000 -0.559 0.000 1.004 72 A HN 0.585 nan 8.150 nan 0.000 0.499 73 Y N 1.114 121.390 120.300 -0.041 0.000 2.558 73 Y HA 0.051 4.601 4.550 -0.001 0.000 0.273 73 Y C 2.034 177.871 175.900 -0.106 0.000 1.100 73 Y CA 0.554 58.611 58.100 -0.072 0.000 1.276 73 Y CB 0.230 38.663 38.460 -0.045 0.000 1.196 73 Y HN 0.573 nan 8.280 nan 0.000 0.527 74 K N 0.106 120.552 120.400 0.077 0.000 2.209 74 K HA -0.055 4.264 4.320 -0.002 0.000 0.204 74 K C 2.090 178.655 176.600 -0.059 0.000 1.048 74 K CA 1.139 57.436 56.287 0.017 0.000 0.940 74 K CB -0.854 31.665 32.500 0.032 0.000 0.729 74 K HN 0.427 nan 8.250 nan 0.000 0.451 75 G N 1.011 109.744 108.800 -0.113 0.000 2.534 75 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 75 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 75 G C 1.611 176.364 174.900 -0.245 0.000 1.128 75 G CA 0.051 45.039 45.100 -0.187 0.000 0.784 75 G HN 0.179 nan 8.290 nan 0.000 0.542 76 I N 1.444 121.847 120.570 -0.278 0.000 2.163 76 I HA -0.084 4.085 4.170 -0.002 0.000 0.240 76 I C -0.078 175.863 176.117 -0.295 0.000 1.081 76 I CA 0.962 62.009 61.300 -0.423 0.000 1.353 76 I CB -0.919 36.675 38.000 -0.678 0.000 1.054 76 I HN 0.100 nan 8.210 nan 0.000 0.407 77 P HA -0.088 nan 4.420 nan 0.000 0.217 77 P C 1.900 179.107 177.300 -0.155 0.000 1.151 77 P CA 1.535 64.548 63.100 -0.145 0.000 0.828 77 P CB -0.030 31.619 31.700 -0.084 0.000 0.788 78 I N -0.308 120.149 120.570 -0.189 0.000 2.252 78 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 78 I C 2.434 178.363 176.117 -0.313 0.000 1.102 78 I CA 1.370 62.490 61.300 -0.301 0.000 1.385 78 I CB -0.758 36.998 38.000 -0.406 0.000 1.064 78 I HN -0.101 nan 8.210 nan 0.000 0.414 79 A N 0.310 122.992 122.820 -0.229 0.000 1.930 79 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 79 A C 2.371 179.900 177.584 -0.092 0.000 1.175 79 A CA 2.248 54.205 52.037 -0.134 0.000 0.627 79 A CB -1.002 17.973 19.000 -0.042 0.000 0.815 79 A HN 0.359 nan 8.150 nan 0.000 0.443 80 T N -0.873 113.609 114.554 -0.120 0.000 2.622 80 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 80 T C 2.127 176.724 174.700 -0.171 0.000 1.047 80 T CA 2.107 64.091 62.100 -0.193 0.000 1.159 80 T CB -0.623 68.145 68.868 -0.167 0.000 0.863 80 T HN 0.570 nan 8.240 nan 0.000 0.422 81 T N 0.915 115.387 114.554 -0.136 0.000 2.821 81 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 81 T C 2.074 176.723 174.700 -0.086 0.000 1.046 81 T CA 1.783 63.822 62.100 -0.100 0.000 1.139 81 T CB -0.741 68.080 68.868 -0.079 0.000 0.871 81 T HN 0.404 nan 8.240 nan 0.000 0.454 82 T N 1.428 115.912 114.554 -0.117 0.000 2.788 82 T HA 0.069 4.418 4.350 -0.002 0.000 0.268 82 T C 2.192 176.870 174.700 -0.036 0.000 1.044 82 T CA 1.182 63.236 62.100 -0.077 0.000 1.139 82 T CB -0.502 68.289 68.868 -0.128 0.000 0.867 82 T HN 0.472 nan 8.240 nan 0.000 0.454 83 A N 0.686 123.472 122.820 -0.058 0.000 2.016 83 A HA 0.091 4.410 4.320 -0.002 0.000 0.217 83 A C 2.509 180.068 177.584 -0.043 0.000 1.162 83 A CA 0.680 52.696 52.037 -0.034 0.000 0.662 83 A CB -0.651 18.297 19.000 -0.086 0.000 0.812 83 A HN 0.351 nan 8.150 nan 0.000 0.450 84 V N -0.181 119.692 119.914 -0.068 0.000 2.358 84 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 84 V C 3.029 179.136 176.094 0.022 0.000 1.047 84 V CA 1.880 64.152 62.300 -0.046 0.000 1.035 84 V CB -1.034 30.755 31.823 -0.058 0.000 0.658 84 V HN 0.585 nan 8.190 nan 0.000 0.452 85 A N -0.397 122.465 122.820 0.069 0.000 1.898 85 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 85 A C 2.215 179.952 177.584 0.255 0.000 1.181 85 A CA 1.510 53.669 52.037 0.204 0.000 0.620 85 A CB -0.546 18.538 19.000 0.139 0.000 0.819 85 A HN 0.466 nan 8.150 nan 0.000 0.442 86 L N -0.691 120.628 121.223 0.161 0.000 2.043 86 L HA -0.288 4.051 4.340 -0.002 0.000 0.212 86 L C 3.076 180.037 176.870 0.151 0.000 1.075 86 L CA 1.386 56.320 54.840 0.158 0.000 0.752 86 L CB -0.449 41.658 42.059 0.081 0.000 0.891 86 L HN 0.474 nan 8.230 nan 0.000 0.432 87 A N -0.812 122.049 122.820 0.068 0.000 1.897 87 A HA -0.178 4.141 4.320 -0.002 0.000 0.215 87 A C 1.889 179.446 177.584 -0.044 0.000 1.181 87 A CA 1.751 53.795 52.037 0.012 0.000 0.620 87 A CB -0.329 18.663 19.000 -0.014 0.000 0.821 87 A HN 0.341 nan 8.150 nan 0.000 0.443 88 D N -1.494 118.846 120.400 -0.100 0.000 2.213 88 D HA -0.007 4.632 4.640 -0.002 0.000 0.205 88 D C 1.381 177.355 176.300 -0.544 0.000 0.961 88 D CA 0.920 54.730 54.000 -0.316 0.000 0.853 88 D CB -0.175 40.390 40.800 -0.392 0.000 0.967 88 D HN 0.581 nan 8.370 nan 0.000 0.496 89 H N -1.331 117.699 119.070 -0.068 0.000 2.740 89 H HA 0.187 4.742 4.556 -0.002 0.000 0.265 89 H C 0.752 175.827 175.328 -0.421 0.000 0.978 89 H CA 0.466 56.375 56.048 -0.231 0.000 1.198 89 H CB 0.823 30.415 29.762 -0.282 0.000 1.467 89 H HN 0.305 nan 8.280 nan 0.000 0.511 90 H N -0.195 118.892 119.070 0.029 0.000 3.233 90 H HA 0.047 4.602 4.556 -0.002 0.000 0.263 90 H C -0.076 175.246 175.328 -0.009 0.000 1.168 90 H CA -0.030 56.028 56.048 0.016 0.000 1.159 90 H CB 1.324 31.102 29.762 0.026 0.000 1.593 90 H HN 0.122 nan 8.280 nan 0.000 0.580 91 D N 1.418 121.850 120.400 0.054 0.000 2.708 91 D HA -0.157 4.482 4.640 -0.002 0.000 0.236 91 D C -0.770 175.550 176.300 0.034 0.000 1.146 91 D CA 0.327 54.338 54.000 0.018 0.000 0.662 91 D CB -1.239 39.561 40.800 0.000 0.000 1.059 91 D HN 0.091 nan 8.370 nan 0.000 0.428 92 V N 1.449 121.397 119.914 0.056 0.000 2.407 92 V HA 0.274 4.393 4.120 -0.002 0.000 0.291 92 V C 0.107 176.215 176.094 0.024 0.000 1.018 92 V CA -0.801 61.516 62.300 0.027 0.000 0.842 92 V CB 1.867 33.706 31.823 0.026 0.000 0.996 92 V HN 0.082 nan 8.190 nan 0.000 0.426 93 D N 3.412 123.815 120.400 0.006 0.000 2.499 93 D HA 0.204 4.843 4.640 -0.002 0.000 0.225 93 D C 0.146 176.463 176.300 0.027 0.000 1.124 93 D CA 0.142 54.151 54.000 0.015 0.000 0.938 93 D CB 1.001 41.803 40.800 0.004 0.000 1.014 93 D HN 0.511 nan 8.370 nan 0.000 0.517 94 T N 2.815 117.408 114.554 0.065 0.000 2.882 94 T HA 0.481 4.830 4.350 -0.002 0.000 0.287 94 T C -2.277 172.516 174.700 0.155 0.000 0.992 94 T CA -1.755 60.410 62.100 0.109 0.000 1.076 94 T CB 0.822 69.838 68.868 0.247 0.000 0.961 94 T HN 0.152 nan 8.240 nan 0.000 0.490 95 P HA 0.229 nan 4.420 nan 0.000 0.269 95 P C -1.504 175.975 177.300 0.298 0.000 1.215 95 P CA 0.003 63.218 63.100 0.192 0.000 0.780 95 P CB 0.163 31.938 31.700 0.125 0.000 0.898 96 Y N 0.795 121.157 120.300 0.104 0.000 2.588 96 Y HA 0.732 5.281 4.550 -0.002 0.000 0.343 96 Y C -1.462 174.518 175.900 0.133 0.000 1.065 96 Y CA -1.689 56.486 58.100 0.125 0.000 1.038 96 Y CB 0.909 39.433 38.460 0.106 0.000 1.297 96 Y HN 0.687 nan 8.280 nan 0.000 0.467 97 C N 4.649 123.772 119.300 -0.295 0.000 3.171 97 C HA 0.891 5.350 4.460 -0.002 0.000 0.336 97 C C -1.837 173.103 174.990 -0.084 0.000 1.198 97 C CA -0.851 57.973 59.018 -0.324 0.000 1.319 97 C CB 0.214 27.967 27.740 0.021 0.000 1.682 97 C HN 1.135 nan 8.230 nan 0.000 0.497 98 F N 4.134 123.937 119.950 -0.245 0.000 2.662 98 F HA 0.717 5.243 4.527 -0.002 0.000 0.312 98 F C -0.789 174.984 175.800 -0.045 0.000 1.113 98 F CA -0.762 57.079 58.000 -0.265 0.000 0.951 98 F CB 1.034 39.831 39.000 -0.338 0.000 1.344 98 F HN 0.748 nan 8.300 nan 0.000 0.462 99 N N 1.080 119.872 118.700 0.152 0.000 2.477 99 N HA 0.500 5.239 4.740 -0.002 0.000 0.284 99 N C -1.300 174.232 175.510 0.037 0.000 1.182 99 N CA -0.817 52.282 53.050 0.082 0.000 0.949 99 N CB 1.844 40.449 38.487 0.196 0.000 1.204 99 N HN 0.818 nan 8.380 nan 0.000 0.526 100 R N 0.294 120.777 120.500 -0.028 0.000 2.536 100 R HA 0.281 4.620 4.340 -0.002 0.000 0.279 100 R C 1.128 177.395 176.300 -0.055 0.000 1.001 100 R CA -0.875 55.202 56.100 -0.039 0.000 1.027 100 R CB 1.338 31.625 30.300 -0.021 0.000 1.096 100 R HN 0.525 nan 8.270 nan 0.000 0.502 101 K N 2.006 122.356 120.400 -0.084 0.000 2.002 101 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 101 K C 0.108 176.707 176.600 -0.001 0.000 1.048 101 K CA 1.235 57.497 56.287 -0.042 0.000 0.930 101 K CB -0.155 32.342 32.500 -0.006 0.000 0.714 101 K HN 0.671 nan 8.250 nan 0.000 0.438 112 L N 2.221 123.370 121.223 -0.122 0.000 2.334 112 L HA 0.695 5.034 4.340 -0.002 0.000 0.273 112 L C -0.315 176.373 176.870 -0.304 0.000 1.013 112 L CA -0.995 53.731 54.840 -0.189 0.000 0.816 112 L CB 2.118 44.093 42.059 -0.141 0.000 1.278 112 L HN 0.173 nan 8.230 nan 0.000 0.431 113 V N 1.430 121.008 119.914 -0.560 0.000 2.555 113 V HA 0.866 4.985 4.120 -0.002 0.000 0.302 113 V C 0.569 176.270 176.094 -0.655 0.000 1.038 113 V CA 0.483 62.377 62.300 -0.677 0.000 0.887 113 V CB 1.065 32.188 31.823 -1.166 0.000 0.991 113 V HN 1.071 nan 8.190 nan 0.000 0.434 114 G N 4.016 112.584 108.800 -0.386 0.000 2.578 114 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.232 114 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.232 114 G C 0.198 174.988 174.900 -0.185 0.000 1.176 114 G CA 0.137 45.046 45.100 -0.319 0.000 0.968 114 G HN 1.089 nan 8.290 nan 0.000 0.583 115 S N 0.188 115.789 115.700 -0.164 0.000 2.645 115 S HA 0.574 5.043 4.470 -0.002 0.000 0.266 115 S C 0.570 175.124 174.600 -0.078 0.000 1.258 115 S CA 0.311 58.472 58.200 -0.065 0.000 0.990 115 S CB 0.471 63.672 63.200 0.001 0.000 0.967 115 S HN 0.618 nan 8.310 nan 0.000 0.556 116 K N 1.459 121.830 120.400 -0.048 0.000 2.326 116 K HA 0.235 4.554 4.320 -0.002 0.000 0.275 116 K C -0.530 176.040 176.600 -0.051 0.000 1.018 116 K CA -0.140 56.115 56.287 -0.054 0.000 0.962 116 K CB 0.351 32.827 32.500 -0.041 0.000 0.953 116 K HN 0.518 nan 8.250 nan 0.000 0.475 117 L N 4.781 125.956 121.223 -0.079 0.000 2.404 117 L HA 0.051 4.390 4.340 -0.002 0.000 0.277 117 L C 0.070 176.894 176.870 -0.076 0.000 1.184 117 L CA 0.272 55.050 54.840 -0.104 0.000 1.013 117 L CB -0.520 41.423 42.059 -0.194 0.000 1.318 117 L HN 0.723 nan 8.230 nan 0.000 0.435 118 E N 1.710 121.885 120.200 -0.042 0.000 2.408 118 E HA 0.773 5.122 4.350 -0.002 0.000 0.275 118 E C 0.233 176.828 176.600 -0.009 0.000 0.935 118 E CA -0.530 55.852 56.400 -0.029 0.000 0.775 118 E CB 1.848 31.534 29.700 -0.025 0.000 1.277 118 E HN 0.361 nan 8.360 nan 0.000 0.455 119 G N 1.611 110.407 108.800 -0.007 0.000 2.528 119 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.262 119 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.262 119 G C -0.626 174.286 174.900 0.020 0.000 1.200 119 G CA -0.111 44.993 45.100 0.007 0.000 0.951 119 G HN 0.613 nan 8.290 nan 0.000 0.566 120 R N -0.224 120.303 120.500 0.044 0.000 2.216 120 R HA 0.474 4.813 4.340 -0.002 0.000 0.332 120 R C -0.256 176.115 176.300 0.118 0.000 1.056 120 R CA -0.411 55.733 56.100 0.074 0.000 0.901 120 R CB 1.271 31.623 30.300 0.086 0.000 1.039 120 R HN 0.378 nan 8.270 nan 0.000 0.456 121 V N 5.000 124.961 119.914 0.078 0.000 2.394 121 V HA 0.238 4.357 4.120 -0.002 0.000 0.282 121 V C -0.073 176.057 176.094 0.061 0.000 1.031 121 V CA -0.728 61.616 62.300 0.073 0.000 0.881 121 V CB 1.439 33.252 31.823 -0.017 0.000 0.982 121 V HN 0.640 nan 8.190 nan 0.000 0.451 122 M N 6.597 126.214 119.600 0.028 0.000 2.088 122 M HA 0.487 4.966 4.480 -0.002 0.000 0.346 122 M C -1.102 175.161 176.300 -0.060 0.000 1.111 122 M CA -0.219 55.004 55.300 -0.128 0.000 1.017 122 M CB 0.957 33.210 32.600 -0.578 0.000 1.568 122 M HN 0.639 nan 8.290 nan 0.000 0.445 123 L N 7.240 128.457 121.223 -0.009 0.000 2.275 123 L HA 0.781 5.120 4.340 -0.002 0.000 0.288 123 L C -1.130 175.726 176.870 -0.024 0.000 1.046 123 L CA -0.811 54.063 54.840 0.056 0.000 0.805 123 L CB 0.882 42.999 42.059 0.096 0.000 1.193 123 L HN 0.694 nan 8.230 nan 0.000 0.426 124 V N 1.338 121.216 119.914 -0.059 0.000 2.495 124 V HA 0.720 4.839 4.120 -0.002 0.000 0.298 124 V C -0.885 175.152 176.094 -0.095 0.000 1.031 124 V CA -0.524 61.726 62.300 -0.083 0.000 0.871 124 V CB 1.610 33.324 31.823 -0.181 0.000 0.988 124 V HN 0.762 nan 8.190 nan 0.000 0.432 125 D N 1.480 121.871 120.400 -0.016 0.000 2.664 125 D HA 0.328 4.967 4.640 -0.002 0.000 0.292 125 D C 0.160 176.526 176.300 0.110 0.000 1.214 125 D CA 0.195 54.194 54.000 -0.002 0.000 0.932 125 D CB 2.576 43.379 40.800 0.003 0.000 1.420 125 D HN 0.721 nan 8.370 nan 0.000 0.471 126 D N -0.704 119.764 120.400 0.112 0.000 2.110 126 D HA -0.007 4.632 4.640 -0.002 0.000 0.202 126 D C 1.005 177.414 176.300 0.182 0.000 0.975 126 D CA 1.296 55.420 54.000 0.207 0.000 0.839 126 D CB -0.159 40.743 40.800 0.170 0.000 0.996 126 D HN 0.228 nan 8.370 nan 0.000 0.464 127 V N -3.559 116.420 119.914 0.108 0.000 3.202 127 V HA 0.554 4.673 4.120 -0.002 0.000 0.306 127 V C -1.028 175.092 176.094 0.042 0.000 1.283 127 V CA -1.312 61.027 62.300 0.065 0.000 1.065 127 V CB 2.171 34.030 31.823 0.060 0.000 1.079 127 V HN 0.039 nan 8.190 nan 0.000 0.448 128 I N 1.952 122.537 120.570 0.026 0.000 2.390 128 I HA 0.399 4.568 4.170 -0.002 0.000 0.283 128 I C 1.335 177.470 176.117 0.030 0.000 1.016 128 I CA 0.117 61.435 61.300 0.030 0.000 1.151 128 I CB 1.999 40.018 38.000 0.031 0.000 1.293 128 I HN 1.032 nan 8.210 nan 0.000 0.458 129 T N 2.064 116.639 114.554 0.035 0.000 2.866 129 T HA 0.136 4.485 4.350 -0.002 0.000 0.250 129 T C 1.082 175.807 174.700 0.041 0.000 1.033 129 T CA 0.826 62.946 62.100 0.034 0.000 1.145 129 T CB 0.249 69.138 68.868 0.036 0.000 0.866 129 T HN 0.557 nan 8.240 nan 0.000 0.434 130 A N -0.739 122.111 122.820 0.050 0.000 2.596 130 A HA 0.711 5.030 4.320 -0.002 0.000 0.276 130 A C 1.523 179.158 177.584 0.085 0.000 0.962 130 A CA 0.457 52.530 52.037 0.060 0.000 1.010 130 A CB -0.328 18.703 19.000 0.052 0.000 1.220 130 A HN 1.416 nan 8.150 nan 0.000 0.549 131 G N 0.055 108.911 108.800 0.093 0.000 2.253 131 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.251 131 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.251 131 G C 1.619 176.586 174.900 0.111 0.000 0.998 131 G CA 1.464 46.650 45.100 0.142 0.000 0.621 131 G HN 1.579 nan 8.290 nan 0.000 0.524 132 T N -0.694 113.911 114.554 0.085 0.000 2.649 132 T HA -0.010 4.339 4.350 -0.002 0.000 0.268 132 T C 2.517 177.240 174.700 0.038 0.000 1.036 132 T CA 3.106 65.248 62.100 0.070 0.000 1.157 132 T CB -0.795 68.107 68.868 0.057 0.000 0.861 132 T HN 1.624 nan 8.240 nan 0.000 0.445 133 A N 1.676 124.506 122.820 0.016 0.000 1.898 133 A HA 0.128 4.447 4.320 -0.002 0.000 0.216 133 A C 2.422 179.974 177.584 -0.054 0.000 1.181 133 A CA 1.384 53.419 52.037 -0.003 0.000 0.620 133 A CB -0.593 18.408 19.000 0.002 0.000 0.819 133 A HN 0.522 nan 8.150 nan 0.000 0.442 134 I N -0.309 120.178 120.570 -0.139 0.000 2.493 134 I HA -0.132 4.037 4.170 -0.002 0.000 0.254 134 I C 2.349 178.199 176.117 -0.445 0.000 1.160 134 I CA 1.211 62.302 61.300 -0.348 0.000 1.445 134 I CB -1.376 36.276 38.000 -0.579 0.000 1.086 134 I HN 0.385 nan 8.210 nan 0.000 0.433 135 R N 1.086 121.460 120.500 -0.210 0.000 2.062 135 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 135 R C 2.232 178.539 176.300 0.012 0.000 1.136 135 R CA 1.436 57.541 56.100 0.008 0.000 0.948 135 R CB 0.013 30.434 30.300 0.201 0.000 0.845 135 R HN 0.376 nan 8.270 nan 0.000 0.430 136 E N -0.366 119.841 120.200 0.010 0.000 2.058 136 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 136 E C 2.040 178.644 176.600 0.005 0.000 0.997 136 E CA 1.686 58.098 56.400 0.020 0.000 0.801 136 E CB 0.002 29.721 29.700 0.032 0.000 0.746 136 E HN 0.267 nan 8.360 nan 0.000 0.450 137 S N 0.788 116.491 115.700 0.006 0.000 2.368 137 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 137 S C 1.902 176.430 174.600 -0.121 0.000 1.030 137 S CA 1.253 59.466 58.200 0.022 0.000 0.999 137 S CB -0.185 63.112 63.200 0.161 0.000 0.844 137 S HN 0.167 nan 8.310 nan 0.000 0.459 138 M N 2.084 121.604 119.600 -0.133 0.000 2.080 138 M HA -0.104 4.375 4.480 -0.002 0.000 0.260 138 M C 1.937 178.212 176.300 -0.041 0.000 1.068 138 M CA 1.664 56.905 55.300 -0.098 0.000 1.109 138 M CB -0.607 31.965 32.600 -0.047 0.000 1.342 138 M HN 0.363 nan 8.290 nan 0.000 0.405 139 E N -0.319 119.875 120.200 -0.011 0.000 2.130 139 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 139 E C 1.891 178.465 176.600 -0.044 0.000 0.998 139 E CA 1.691 58.088 56.400 -0.004 0.000 0.806 139 E CB -0.317 29.390 29.700 0.011 0.000 0.738 139 E HN 0.637 nan 8.360 nan 0.000 0.459 140 L N 0.320 121.492 121.223 -0.085 0.000 2.109 140 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 140 L C 2.478 179.247 176.870 -0.168 0.000 1.086 140 L CA 0.664 55.426 54.840 -0.131 0.000 0.760 140 L CB -0.224 41.723 42.059 -0.187 0.000 0.910 140 L HN 0.252 nan 8.230 nan 0.000 0.437 141 I N -0.117 120.337 120.570 -0.192 0.000 2.193 141 I HA -0.308 3.861 4.170 -0.002 0.000 0.240 141 I C 2.777 178.835 176.117 -0.098 0.000 1.084 141 I CA 1.382 62.574 61.300 -0.181 0.000 1.365 141 I CB -0.346 37.543 38.000 -0.184 0.000 1.064 141 I HN 0.368 nan 8.210 nan 0.000 0.410 142 Q N 1.744 121.508 119.800 -0.059 0.000 2.061 142 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 142 Q C 2.216 178.194 176.000 -0.036 0.000 0.984 142 Q CA 1.971 57.756 55.803 -0.029 0.000 0.846 142 Q CB -0.747 27.991 28.738 0.000 0.000 0.902 142 Q HN 0.425 nan 8.270 nan 0.000 0.421 143 A N 1.273 124.066 122.820 -0.044 0.000 2.032 143 A HA -0.189 4.130 4.320 -0.002 0.000 0.221 143 A C 1.782 179.337 177.584 -0.048 0.000 1.165 143 A CA 1.661 53.672 52.037 -0.042 0.000 0.645 143 A CB -0.515 18.458 19.000 -0.045 0.000 0.807 143 A HN 0.506 nan 8.150 nan 0.000 0.453 144 N N -1.097 117.564 118.700 -0.065 0.000 2.280 144 N HA 0.050 4.788 4.740 -0.002 0.000 0.192 144 N C -0.328 175.152 175.510 -0.051 0.000 1.109 144 N CA 0.426 53.438 53.050 -0.064 0.000 0.855 144 N CB 0.465 38.897 38.487 -0.091 0.000 0.974 144 N HN 0.301 nan 8.380 nan 0.000 0.482 145 K N -0.870 119.505 120.400 -0.042 0.000 3.274 145 K HA -0.194 4.125 4.320 -0.002 0.000 0.300 145 K C 0.160 176.743 176.600 -0.029 0.000 1.230 145 K CA 0.805 57.074 56.287 -0.029 0.000 0.884 145 K CB -2.003 30.483 32.500 -0.022 0.000 1.242 145 K HN 0.330 nan 8.250 nan 0.000 0.467 146 A N 1.297 124.092 122.820 -0.042 0.000 2.250 146 A HA 0.529 4.848 4.320 -0.002 0.000 0.283 146 A C 0.178 177.745 177.584 -0.028 0.000 1.206 146 A CA 0.238 52.253 52.037 -0.037 0.000 0.840 146 A CB 0.397 19.362 19.000 -0.059 0.000 1.220 146 A HN 0.346 nan 8.150 nan 0.000 0.505 147 D N -1.257 119.133 120.400 -0.016 0.000 2.645 147 D HA 0.362 5.001 4.640 -0.002 0.000 0.228 147 D C -1.441 174.861 176.300 0.002 0.000 1.148 147 D CA -0.618 53.381 54.000 -0.002 0.000 0.860 147 D CB 1.444 42.252 40.800 0.013 0.000 1.548 147 D HN 0.291 nan 8.370 nan 0.000 0.460 148 L N 1.606 122.835 121.223 0.009 0.000 2.363 148 L HA 0.401 4.740 4.340 -0.002 0.000 0.286 148 L C 1.174 178.066 176.870 0.036 0.000 1.106 148 L CA 0.041 54.888 54.840 0.012 0.000 0.859 148 L CB 0.298 42.364 42.059 0.013 0.000 1.223 148 L HN 0.670 nan 8.230 nan 0.000 0.446 149 A N 3.594 126.440 122.820 0.043 0.000 2.021 149 A HA 0.572 4.891 4.320 -0.002 0.000 0.216 149 A C 0.975 178.588 177.584 0.049 0.000 1.163 149 A CA 0.932 53.004 52.037 0.059 0.000 0.676 149 A CB -0.324 18.733 19.000 0.096 0.000 0.818 149 A HN 0.798 nan 8.150 nan 0.000 0.453 150 G N -2.607 106.209 108.800 0.027 0.000 2.489 150 G HA2 0.478 4.437 3.960 -0.002 0.000 0.291 150 G HA3 0.478 4.437 3.960 -0.002 0.000 0.291 150 G C -1.826 173.067 174.900 -0.011 0.000 1.487 150 G CA -0.146 44.961 45.100 0.012 0.000 0.795 150 G HN 0.461 nan 8.290 nan 0.000 0.513 151 V N 0.440 120.349 119.914 -0.007 0.000 2.638 151 V HA 0.722 4.841 4.120 -0.002 0.000 0.306 151 V C -0.881 175.210 176.094 -0.004 0.000 1.052 151 V CA -0.764 61.529 62.300 -0.010 0.000 0.885 151 V CB 1.642 33.461 31.823 -0.006 0.000 0.999 151 V HN 0.883 nan 8.190 nan 0.000 0.424 152 L N 7.037 128.264 121.223 0.006 0.000 2.356 152 L HA 0.914 5.252 4.340 -0.002 0.000 0.277 152 L C -0.458 176.491 176.870 0.131 0.000 0.996 152 L CA -0.137 54.728 54.840 0.043 0.000 0.822 152 L CB 1.792 43.880 42.059 0.049 0.000 1.256 152 L HN 0.604 nan 8.230 nan 0.000 0.413 153 V N 2.080 122.041 119.914 0.077 0.000 3.141 153 V HA 0.895 5.014 4.120 -0.002 0.000 0.312 153 V C 0.677 176.715 176.094 -0.093 0.000 1.157 153 V CA -0.011 62.343 62.300 0.089 0.000 1.041 153 V CB 1.056 32.896 31.823 0.029 0.000 1.071 153 V HN 0.844 nan 8.190 nan 0.000 0.441 154 A N 1.663 124.444 122.820 -0.065 0.000 1.874 154 A HA 0.414 4.733 4.320 -0.002 0.000 0.214 154 A C 0.845 178.275 177.584 -0.258 0.000 1.189 154 A CA 1.727 53.626 52.037 -0.230 0.000 0.615 154 A CB -0.270 18.849 19.000 0.200 0.000 0.830 154 A HN 0.983 nan 8.150 nan 0.000 0.443 155 I N -0.971 119.437 120.570 -0.270 0.000 2.730 155 I HA 0.381 4.550 4.170 -0.002 0.000 0.298 155 I C -2.044 173.944 176.117 -0.215 0.000 1.089 155 I CA -0.916 60.177 61.300 -0.345 0.000 1.041 155 I CB 2.288 39.835 38.000 -0.754 0.000 1.235 155 I HN 0.059 nan 8.210 nan 0.000 0.423 156 D N 6.151 126.455 120.400 -0.160 0.000 2.460 156 D HA 0.315 4.954 4.640 -0.002 0.000 0.232 156 D C 0.723 176.979 176.300 -0.073 0.000 1.079 156 D CA -0.457 53.489 54.000 -0.091 0.000 0.864 156 D CB 1.004 41.767 40.800 -0.061 0.000 1.048 156 D HN 0.460 nan 8.370 nan 0.000 0.523 157 R N 2.578 123.053 120.500 -0.043 0.000 2.237 157 R HA -0.044 4.295 4.340 -0.002 0.000 0.219 157 R C 0.321 176.641 176.300 0.033 0.000 1.080 157 R CA 0.205 56.319 56.100 0.023 0.000 0.995 157 R CB -0.286 30.061 30.300 0.077 0.000 0.875 157 R HN 0.568 nan 8.270 nan 0.000 0.462 158 Q N 1.108 120.916 119.800 0.013 0.000 2.463 158 Q HA -0.184 4.155 4.340 -0.002 0.000 0.299 158 Q C -0.886 175.134 176.000 0.033 0.000 1.353 158 Q CA 1.169 56.982 55.803 0.017 0.000 0.828 158 Q CB -1.269 27.474 28.738 0.009 0.000 1.157 158 Q HN 0.657 nan 8.270 nan 0.000 0.436 159 E N -0.774 119.449 120.200 0.038 0.000 2.288 159 E HA 0.581 4.930 4.350 -0.002 0.000 0.268 159 E C -0.807 175.813 176.600 0.033 0.000 0.885 159 E CA -1.222 55.204 56.400 0.043 0.000 0.767 159 E CB 1.589 31.324 29.700 0.059 0.000 1.220 159 E HN 0.001 nan 8.360 nan 0.000 0.427 160 K N 0.988 121.407 120.400 0.031 0.000 2.542 160 K HA 0.116 4.435 4.320 -0.002 0.000 0.276 160 K C 0.436 177.052 176.600 0.026 0.000 0.963 160 K CA 0.760 57.063 56.287 0.026 0.000 0.975 160 K CB 0.428 32.943 32.500 0.025 0.000 0.901 160 K HN 0.669 nan 8.250 nan 0.000 0.506 161 G N 0.714 109.529 108.800 0.024 0.000 2.857 161 G HA2 0.065 4.024 3.960 -0.002 0.000 0.217 161 G HA3 0.065 4.024 3.960 -0.002 0.000 0.217 161 G C 0.356 175.268 174.900 0.022 0.000 1.357 161 G CA -0.394 44.721 45.100 0.024 0.000 1.033 161 G HN 0.459 nan 8.290 nan 0.000 0.571 162 K N -0.286 120.126 120.400 0.021 0.000 2.127 162 K HA -0.117 4.202 4.320 -0.002 0.000 0.212 162 K C 1.034 177.643 176.600 0.016 0.000 1.050 162 K CA 1.619 57.917 56.287 0.018 0.000 0.929 162 K CB -0.482 32.029 32.500 0.017 0.000 0.715 162 K HN 0.588 nan 8.250 nan 0.000 0.457 163 G N -0.467 108.342 108.800 0.015 0.000 2.505 163 G HA2 0.360 4.319 3.960 -0.002 0.000 0.292 163 G HA3 0.360 4.319 3.960 -0.002 0.000 0.292 163 G C -0.584 174.324 174.900 0.012 0.000 1.332 163 G CA -0.368 44.740 45.100 0.013 0.000 1.286 163 G HN 0.149 nan 8.290 nan 0.000 0.606 164 E N -0.673 119.535 120.200 0.014 0.000 3.760 164 E HA -0.230 4.119 4.350 -0.002 0.000 0.317 164 E C 0.235 176.843 176.600 0.013 0.000 0.730 164 E CA 1.371 57.779 56.400 0.013 0.000 1.106 164 E CB -1.003 28.703 29.700 0.010 0.000 1.574 164 E HN 0.491 nan 8.360 nan 0.000 0.451 165 L N 0.776 122.008 121.223 0.015 0.000 2.431 165 L HA 0.403 4.742 4.340 -0.002 0.000 0.266 165 L C 0.525 177.407 176.870 0.020 0.000 0.978 165 L CA -0.787 54.062 54.840 0.015 0.000 0.822 165 L CB 1.924 43.990 42.059 0.013 0.000 1.310 165 L HN 0.075 nan 8.230 nan 0.000 0.409 166 S N 1.271 116.984 115.700 0.022 0.000 2.608 166 S HA 0.338 4.807 4.470 -0.002 0.000 0.261 166 S C 1.208 175.826 174.600 0.029 0.000 1.314 166 S CA 0.065 58.280 58.200 0.024 0.000 0.992 166 S CB 1.538 64.751 63.200 0.022 0.000 0.935 166 S HN 0.730 nan 8.310 nan 0.000 0.564 167 A N 1.146 123.985 122.820 0.031 0.000 1.908 167 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 167 A C 2.106 179.720 177.584 0.050 0.000 1.181 167 A CA 1.564 53.625 52.037 0.040 0.000 0.627 167 A CB -1.082 17.939 19.000 0.035 0.000 0.818 167 A HN 0.854 nan 8.150 nan 0.000 0.445 168 I N -0.795 119.798 120.570 0.038 0.000 2.179 168 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 168 I C 2.809 178.955 176.117 0.049 0.000 1.088 168 I CA 1.673 62.997 61.300 0.041 0.000 1.357 168 I CB -0.391 37.623 38.000 0.022 0.000 1.051 168 I HN 0.481 nan 8.210 nan 0.000 0.409 169 Q N -0.025 119.798 119.800 0.037 0.000 2.170 169 Q HA -0.285 4.054 4.340 -0.002 0.000 0.203 169 Q C 1.984 178.007 176.000 0.038 0.000 0.976 169 Q CA 1.648 57.471 55.803 0.033 0.000 0.858 169 Q CB -0.045 28.707 28.738 0.023 0.000 0.907 169 Q HN 0.355 nan 8.270 nan 0.000 0.433 170 E N -0.059 120.167 120.200 0.044 0.000 2.107 170 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 170 E C 1.768 178.413 176.600 0.075 0.000 0.982 170 E CA 0.754 57.178 56.400 0.040 0.000 0.809 170 E CB 0.058 29.784 29.700 0.044 0.000 0.756 170 E HN 0.085 nan 8.360 nan 0.000 0.459 171 V N 0.925 120.927 119.914 0.146 0.000 2.358 171 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 171 V C 2.008 178.260 176.094 0.264 0.000 1.047 171 V CA 2.192 64.673 62.300 0.302 0.000 1.035 171 V CB -0.454 31.502 31.823 0.223 0.000 0.658 171 V HN 0.315 nan 8.190 nan 0.000 0.452 172 E N -0.429 119.852 120.200 0.135 0.000 2.077 172 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 172 E C 2.504 179.137 176.600 0.055 0.000 0.989 172 E CA 0.846 57.304 56.400 0.096 0.000 0.800 172 E CB -0.181 29.555 29.700 0.060 0.000 0.746 172 E HN 0.269 nan 8.360 nan 0.000 0.452 173 R N 1.187 121.699 120.500 0.019 0.000 2.066 173 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 173 R C 1.302 177.540 176.300 -0.103 0.000 1.131 173 R CA 1.572 57.655 56.100 -0.028 0.000 0.955 173 R CB -0.247 30.037 30.300 -0.027 0.000 0.851 173 R HN 0.123 nan 8.270 nan 0.000 0.432 174 D N -0.712 119.565 120.400 -0.204 0.000 2.183 174 D HA -0.086 4.553 4.640 -0.002 0.000 0.203 174 D C 1.250 177.120 176.300 -0.717 0.000 0.969 174 D CA 1.105 54.787 54.000 -0.530 0.000 0.842 174 D CB -0.037 40.258 40.800 -0.841 0.000 0.957 174 D HN 0.253 nan 8.370 nan 0.000 0.484 175 F N -1.256 118.699 119.950 0.008 0.000 2.724 175 F HA 0.330 4.856 4.527 -0.002 0.000 0.306 175 F C 1.763 177.567 175.800 0.006 0.000 1.100 175 F CA 0.149 58.153 58.000 0.007 0.000 1.255 175 F CB 0.393 39.398 39.000 0.009 0.000 1.072 175 F HN -0.037 nan 8.300 nan 0.000 0.589 176 G N 1.070 109.937 108.800 0.111 0.000 2.160 176 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.251 176 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.251 176 G C 0.190 175.140 174.900 0.082 0.000 1.008 176 G CA 0.085 45.229 45.100 0.073 0.000 0.724 176 G HN 0.588 nan 8.290 nan 0.000 0.514 177 C N -1.227 118.138 119.300 0.107 0.000 2.595 177 C HA 0.976 5.435 4.460 -0.002 0.000 0.338 177 C C 0.966 175.996 174.990 0.067 0.000 1.219 177 C CA -0.686 58.380 59.018 0.080 0.000 1.811 177 C CB 1.450 29.237 27.740 0.079 0.000 2.313 177 C HN 1.805 nan 8.230 nan 0.000 0.499 178 A N 1.417 124.268 122.820 0.050 0.000 2.409 178 A HA 0.566 4.885 4.320 -0.002 0.000 0.262 178 A C -0.127 177.478 177.584 0.035 0.000 1.113 178 A CA -0.183 51.878 52.037 0.041 0.000 0.790 178 A CB -0.087 18.934 19.000 0.036 0.000 1.046 178 A HN 1.146 nan 8.150 nan 0.000 0.496 179 V N 4.619 124.553 119.914 0.033 0.000 2.407 179 V HA 0.319 4.438 4.120 -0.002 0.000 0.278 179 V C 0.117 176.217 176.094 0.010 0.000 1.037 179 V CA -0.072 62.241 62.300 0.022 0.000 0.900 179 V CB 1.014 32.853 31.823 0.027 0.000 0.983 179 V HN 0.713 nan 8.190 nan 0.000 0.459 180 I N 4.408 124.978 120.570 0.000 0.000 2.460 180 I HA 0.589 4.758 4.170 -0.002 0.000 0.298 180 I C 0.299 176.396 176.117 -0.033 0.000 0.989 180 I CA -0.062 61.232 61.300 -0.010 0.000 1.173 180 I CB 2.136 40.128 38.000 -0.014 0.000 1.338 180 I HN 0.744 nan 8.210 nan 0.000 0.456 181 S N 4.685 120.355 115.700 -0.050 0.000 2.671 181 S HA 0.607 5.076 4.470 -0.002 0.000 0.299 181 S C 0.609 175.130 174.600 -0.131 0.000 1.116 181 S CA -0.842 57.295 58.200 -0.104 0.000 0.912 181 S CB 1.919 65.058 63.200 -0.103 0.000 1.130 181 S HN 0.536 nan 8.310 nan 0.000 0.501 182 I N 0.386 120.803 120.570 -0.256 0.000 2.235 182 I HA 0.045 4.214 4.170 -0.002 0.000 0.241 182 I C 0.665 176.710 176.117 -0.119 0.000 1.085 182 I CA 0.882 62.029 61.300 -0.255 0.000 1.378 182 I CB -0.092 37.479 38.000 -0.716 0.000 1.076 182 I HN 0.652 nan 8.210 nan 0.000 0.415 183 V N -2.598 117.234 119.914 -0.136 0.000 3.160 183 V HA 0.743 4.862 4.120 -0.002 0.000 0.310 183 V C -0.410 175.626 176.094 -0.097 0.000 1.181 183 V CA -0.637 61.619 62.300 -0.073 0.000 1.047 183 V CB 1.669 33.497 31.823 0.009 0.000 1.068 183 V HN 0.213 nan 8.190 nan 0.000 0.441 184 S N 0.831 116.481 115.700 -0.083 0.000 2.810 184 S HA 0.644 5.113 4.470 -0.002 0.000 0.315 184 S C 0.527 175.067 174.600 -0.100 0.000 1.138 184 S CA -0.092 58.054 58.200 -0.089 0.000 0.889 184 S CB 1.518 64.684 63.200 -0.057 0.000 1.236 184 S HN 1.319 nan 8.310 nan 0.000 0.548 185 L N 1.096 122.264 121.223 -0.092 0.000 2.093 185 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 185 L C 2.360 179.192 176.870 -0.062 0.000 1.085 185 L CA 2.270 57.046 54.840 -0.106 0.000 0.755 185 L CB -1.330 40.700 42.059 -0.048 0.000 0.904 185 L HN 0.938 nan 8.230 nan 0.000 0.435 186 T N -0.818 113.714 114.554 -0.036 0.000 2.833 186 T HA -0.154 4.195 4.350 -0.002 0.000 0.269 186 T C 1.465 176.156 174.700 -0.015 0.000 1.054 186 T CA 1.435 63.523 62.100 -0.020 0.000 1.135 186 T CB -0.365 68.494 68.868 -0.015 0.000 0.869 186 T HN 0.395 nan 8.240 nan 0.000 0.466 187 D N 1.174 121.560 120.400 -0.024 0.000 2.144 187 D HA 0.020 4.659 4.640 -0.002 0.000 0.200 187 D C 2.173 178.489 176.300 0.027 0.000 0.978 187 D CA 0.657 54.652 54.000 -0.009 0.000 0.833 187 D CB -0.249 40.532 40.800 -0.032 0.000 0.961 187 D HN 0.332 nan 8.370 nan 0.000 0.470 188 L N 0.505 121.728 121.223 -0.001 0.000 2.046 188 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 188 L C 2.549 179.473 176.870 0.089 0.000 1.077 188 L CA 0.771 55.646 54.840 0.058 0.000 0.747 188 L CB -0.336 41.713 42.059 -0.017 0.000 0.896 188 L HN 0.005 nan 8.230 nan 0.000 0.432 189 I N -0.566 120.016 120.570 0.020 0.000 2.202 189 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 189 I C 2.515 178.637 176.117 0.007 0.000 1.091 189 I CA 1.498 62.797 61.300 -0.003 0.000 1.368 189 I CB -0.525 37.468 38.000 -0.012 0.000 1.058 189 I HN 0.229 nan 8.210 nan 0.000 0.410 190 T N -0.018 114.550 114.554 0.024 0.000 2.759 190 T HA -0.263 4.086 4.350 -0.002 0.000 0.269 190 T C 1.751 176.472 174.700 0.035 0.000 1.042 190 T CA 1.568 63.678 62.100 0.018 0.000 1.140 190 T CB -0.478 68.401 68.868 0.020 0.000 0.864 190 T HN 0.340 nan 8.240 nan 0.000 0.455 191 Y N 1.783 122.064 120.300 -0.032 0.000 2.097 191 Y HA -0.112 4.437 4.550 -0.002 0.000 0.282 191 Y C 2.038 177.914 175.900 -0.040 0.000 1.152 191 Y CA 1.164 59.252 58.100 -0.021 0.000 1.136 191 Y CB -0.585 37.881 38.460 0.010 0.000 0.975 191 Y HN 0.114 nan 8.280 nan 0.000 0.498 192 L N -0.020 121.172 121.223 -0.051 0.000 2.012 192 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 192 L C 2.430 179.188 176.870 -0.186 0.000 1.073 192 L CA 1.938 56.670 54.840 -0.180 0.000 0.748 192 L CB -0.625 41.323 42.059 -0.185 0.000 0.891 192 L HN 0.272 nan 8.230 nan 0.000 0.431 193 E N -0.310 119.817 120.200 -0.121 0.000 2.077 193 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 193 E C 2.217 178.752 176.600 -0.109 0.000 0.989 193 E CA 1.124 57.466 56.400 -0.097 0.000 0.800 193 E CB -0.089 29.575 29.700 -0.061 0.000 0.746 193 E HN 0.536 nan 8.360 nan 0.000 0.452 194 Q N 0.283 120.004 119.800 -0.132 0.000 2.369 194 Q HA -0.055 4.284 4.340 -0.002 0.000 0.206 194 Q C 0.233 176.135 176.000 -0.162 0.000 0.963 194 Q CA 0.330 56.058 55.803 -0.125 0.000 0.894 194 Q CB 0.272 28.945 28.738 -0.109 0.000 0.965 194 Q HN 0.179 nan 8.270 nan 0.000 0.475 195 Q N 0.607 120.260 119.800 -0.245 0.000 2.244 195 Q HA 0.067 4.406 4.340 -0.002 0.000 0.278 195 Q C -0.040 175.900 176.000 -0.101 0.000 1.093 195 Q CA 0.300 55.973 55.803 -0.218 0.000 0.916 195 Q CB 0.722 29.294 28.738 -0.277 0.000 1.159 195 Q HN 0.189 nan 8.270 nan 0.000 0.384 196 G N 3.999 112.777 108.800 -0.036 0.000 2.444 196 G HA2 0.041 4.000 3.960 -0.002 0.000 0.303 196 G HA3 0.041 4.000 3.960 -0.002 0.000 0.303 196 G C 0.085 175.025 174.900 0.067 0.000 1.032 196 G CA -0.622 44.507 45.100 0.049 0.000 1.137 196 G HN 0.601 nan 8.290 nan 0.000 0.430 197 N N 2.492 121.169 118.700 -0.038 0.000 2.862 197 N HA -0.186 4.552 4.740 -0.002 0.000 0.315 197 N C 1.422 176.840 175.510 -0.153 0.000 1.129 197 N CA 0.382 53.361 53.050 -0.118 0.000 0.806 197 N CB 0.004 38.390 38.487 -0.169 0.000 1.009 197 N HN 0.609 nan 8.380 nan 0.000 0.601 198 N N 0.960 119.631 118.700 -0.049 0.000 2.039 198 N HA -0.164 4.575 4.740 -0.002 0.000 0.193 198 N C 1.771 177.264 175.510 -0.028 0.000 1.044 198 N CA 2.197 55.249 53.050 0.004 0.000 0.847 198 N CB -0.501 37.993 38.487 0.013 0.000 1.030 198 N HN 0.687 nan 8.380 nan 0.000 0.422 199 T N -0.367 114.160 114.554 -0.046 0.000 2.778 199 T HA -0.196 4.153 4.350 -0.002 0.000 0.269 199 T C 1.737 176.398 174.700 -0.065 0.000 1.050 199 T CA 1.468 63.545 62.100 -0.038 0.000 1.137 199 T CB -0.304 68.544 68.868 -0.034 0.000 0.860 199 T HN 0.367 nan 8.240 nan 0.000 0.468 200 E N 0.994 121.105 120.200 -0.148 0.000 2.023 200 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 200 E C 2.113 178.619 176.600 -0.157 0.000 1.003 200 E CA 1.570 57.846 56.400 -0.207 0.000 0.809 200 E CB -0.294 29.175 29.700 -0.385 0.000 0.755 200 E HN 0.850 nan 8.360 nan 0.000 0.449 201 H N 0.166 119.232 119.070 -0.006 0.000 2.395 201 H HA -0.025 4.530 4.556 -0.002 0.000 0.299 201 H C 2.240 177.570 175.328 0.003 0.000 1.070 201 H CA 0.964 57.008 56.048 -0.006 0.000 1.356 201 H CB 0.032 29.784 29.762 -0.016 0.000 1.401 201 H HN 0.179 nan 8.280 nan 0.000 0.524 202 L N 0.823 122.105 121.223 0.098 0.000 2.079 202 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 202 L C 2.042 178.947 176.870 0.058 0.000 1.081 202 L CA 1.365 56.246 54.840 0.068 0.000 0.752 202 L CB 0.014 42.099 42.059 0.043 0.000 0.896 202 L HN 0.289 nan 8.230 nan 0.000 0.433 203 E N 0.101 120.327 120.200 0.043 0.000 2.047 203 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 203 E C 2.204 178.842 176.600 0.064 0.000 0.987 203 E CA 1.285 57.709 56.400 0.041 0.000 0.799 203 E CB -0.294 29.418 29.700 0.020 0.000 0.752 203 E HN 0.630 nan 8.360 nan 0.000 0.449 204 A N 0.997 123.862 122.820 0.074 0.000 1.902 204 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 204 A C 2.593 180.253 177.584 0.127 0.000 1.181 204 A CA 1.505 53.601 52.037 0.098 0.000 0.623 204 A CB -0.677 18.384 19.000 0.102 0.000 0.818 204 A HN 0.137 nan 8.150 nan 0.000 0.443 205 V N -0.013 119.965 119.914 0.107 0.000 2.427 205 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 205 V C 2.390 178.578 176.094 0.157 0.000 1.051 205 V CA 2.232 64.598 62.300 0.110 0.000 1.048 205 V CB -0.581 31.280 31.823 0.063 0.000 0.666 205 V HN 0.529 nan 8.190 nan 0.000 0.456 206 K N -0.013 120.457 120.400 0.117 0.000 2.155 206 K HA -0.005 4.314 4.320 -0.002 0.000 0.203 206 K C 2.284 178.949 176.600 0.109 0.000 1.052 206 K CA 1.153 57.502 56.287 0.103 0.000 0.948 206 K CB -0.261 32.279 32.500 0.067 0.000 0.728 206 K HN 0.471 nan 8.250 nan 0.000 0.448 207 A N 0.691 123.582 122.820 0.119 0.000 1.873 207 A HA -0.204 4.115 4.320 -0.002 0.000 0.215 207 A C 2.020 179.696 177.584 0.152 0.000 1.186 207 A CA 1.201 53.301 52.037 0.106 0.000 0.616 207 A CB -0.755 18.306 19.000 0.103 0.000 0.823 207 A HN 0.391 nan 8.150 nan 0.000 0.442 208 Y N 0.286 120.649 120.300 0.106 0.000 2.181 208 Y HA -0.215 4.334 4.550 -0.002 0.000 0.288 208 Y C 2.578 178.597 175.900 0.198 0.000 1.146 208 Y CA 2.181 60.398 58.100 0.195 0.000 1.164 208 Y CB -0.242 38.305 38.460 0.145 0.000 0.982 208 Y HN 0.292 nan 8.280 nan 0.000 0.515 209 R N 0.289 120.945 120.500 0.260 0.000 2.082 209 R HA -0.221 4.118 4.340 -0.002 0.000 0.234 209 R C 2.412 178.739 176.300 0.045 0.000 1.136 209 R CA 1.518 57.710 56.100 0.153 0.000 0.935 209 R CB -0.777 29.602 30.300 0.131 0.000 0.842 209 R HN 0.441 nan 8.270 nan 0.000 0.430 210 A N 0.950 123.786 122.820 0.026 0.000 1.884 210 A HA -0.320 3.999 4.320 -0.002 0.000 0.219 210 A C 2.144 179.665 177.584 -0.105 0.000 1.197 210 A CA 2.027 54.048 52.037 -0.026 0.000 0.637 210 A CB -0.886 18.103 19.000 -0.018 0.000 0.827 210 A HN 0.645 nan 8.150 nan 0.000 0.450 211 Q N -2.125 117.565 119.800 -0.184 0.000 2.084 211 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 211 Q C 0.831 176.480 176.000 -0.585 0.000 0.978 211 Q CA 1.895 57.434 55.803 -0.440 0.000 0.844 211 Q CB -0.097 28.265 28.738 -0.626 0.000 0.898 211 Q HN 0.809 nan 8.270 nan 0.000 0.426 212 Y N -1.148 118.990 120.300 -0.269 0.000 2.612 212 Y HA 0.391 4.940 4.550 -0.002 0.000 0.250 212 Y C 0.587 176.398 175.900 -0.149 0.000 1.175 212 Y CA -0.374 57.570 58.100 -0.259 0.000 1.205 212 Y CB 0.696 38.874 38.460 -0.469 0.000 1.201 212 Y HN 0.037 nan 8.280 nan 0.000 0.532 213 G N 0.988 109.796 108.800 0.014 0.000 2.398 213 G HA2 0.433 4.392 3.960 -0.002 0.000 0.246 213 G HA3 0.433 4.392 3.960 -0.002 0.000 0.246 213 G C -0.367 174.550 174.900 0.029 0.000 1.289 213 G CA 0.274 45.397 45.100 0.038 0.000 0.869 213 G HN 0.232 nan 8.290 nan 0.000 0.543 214 I N 0.000 120.594 120.570 0.040 0.000 2.984 214 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 214 I CA 0.000 61.319 61.300 0.031 0.000 1.566 214 I CB 0.000 38.012 38.000 0.020 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494