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 1ipw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDXXX DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEXXKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 L N 0.726 121.943 121.223 -0.010 0.000 2.275 2 L HA 0.061 4.408 4.340 0.012 0.000 0.215 2 L C 2.040 178.904 176.870 -0.011 0.000 1.119 2 L CA 0.844 55.669 54.840 -0.025 0.000 0.790 2 L CB -0.662 41.398 42.059 0.001 0.000 0.919 2 L HN 0.626 nan 8.230 nan 0.000 0.443 3 L N -0.303 120.932 121.223 0.020 0.000 2.275 3 L HA -0.146 4.201 4.340 0.012 0.000 0.215 3 L C 1.507 178.411 176.870 0.057 0.000 1.119 3 L CA 0.675 55.539 54.840 0.040 0.000 0.790 3 L CB -0.409 41.682 42.059 0.053 0.000 0.919 3 L HN 0.360 nan 8.230 nan 0.000 0.443 4 N N -0.841 117.884 118.700 0.041 0.000 2.280 4 N HA 0.065 4.812 4.740 0.012 0.000 0.192 4 N C 0.093 175.638 175.510 0.057 0.000 1.109 4 N CA 0.104 53.206 53.050 0.085 0.000 0.855 4 N CB 0.437 38.955 38.487 0.052 0.000 0.974 4 N HN -0.023 nan 8.380 nan 0.000 0.482 5 V N 4.087 123.971 119.914 -0.050 0.000 2.585 5 V HA 0.114 4.241 4.120 0.012 0.000 0.296 5 V C -1.723 174.338 176.094 -0.056 0.000 1.035 5 V CA -1.032 61.204 62.300 -0.107 0.000 1.084 5 V CB 0.870 32.577 31.823 -0.193 0.000 0.953 5 V HN 0.088 nan 8.190 nan 0.000 0.483 6 P HA 0.176 nan 4.420 nan 0.000 0.274 6 P C 0.404 177.845 177.300 0.234 0.000 1.246 6 P CA -0.251 63.013 63.100 0.273 0.000 0.795 6 P CB 1.117 32.979 31.700 0.270 0.000 1.006 7 A N 1.064 124.024 122.820 0.234 0.000 1.969 7 A HA 0.278 4.605 4.320 0.012 0.000 0.218 7 A C 1.138 178.697 177.584 -0.042 0.000 1.169 7 A CA 1.849 53.928 52.037 0.071 0.000 0.635 7 A CB -1.115 17.863 19.000 -0.037 0.000 0.810 7 A HN 0.805 nan 8.150 nan 0.000 0.445 8 G N -2.799 105.946 108.800 -0.091 0.000 2.328 8 G HA2 0.379 4.346 3.960 0.012 0.000 0.295 8 G HA3 0.379 4.346 3.960 0.012 0.000 0.295 8 G C -0.040 174.647 174.900 -0.356 0.000 1.413 8 G CA -0.062 44.788 45.100 -0.417 0.000 0.817 8 G HN -0.145 nan 8.290 nan 0.000 0.546 9 K N -0.700 119.406 120.400 -0.491 0.000 2.076 9 K HA 0.085 4.412 4.320 0.012 0.000 0.204 9 K C -0.035 176.458 176.600 -0.179 0.000 1.051 9 K CA 1.240 57.373 56.287 -0.257 0.000 0.949 9 K CB 0.206 32.545 32.500 -0.268 0.000 0.726 9 K HN 0.479 nan 8.250 nan 0.000 0.443 10 D N 0.243 120.522 120.400 -0.201 0.000 2.337 10 D HA 0.168 4.815 4.640 0.012 0.000 0.238 10 D C -0.872 175.330 176.300 -0.163 0.000 1.331 10 D CA -0.162 53.749 54.000 -0.148 0.000 0.967 10 D CB 0.369 41.111 40.800 -0.097 0.000 1.382 10 D HN -0.132 nan 8.370 nan 0.000 0.549 11 L N 3.907 125.003 121.223 -0.212 0.000 2.490 11 L HA 0.255 4.602 4.340 0.012 0.000 0.274 11 L C -1.022 175.769 176.870 -0.131 0.000 1.201 11 L CA -0.625 54.083 54.840 -0.219 0.000 0.869 11 L CB 0.654 42.490 42.059 -0.372 0.000 1.123 11 L HN 0.381 nan 8.230 nan 0.000 0.484 12 P HA 0.093 nan 4.420 nan 0.000 0.274 12 P C 0.490 177.744 177.300 -0.077 0.000 1.352 12 P CA 0.048 63.094 63.100 -0.090 0.000 0.947 12 P CB 0.698 32.368 31.700 -0.051 0.000 1.437 13 E N 0.674 120.830 120.200 -0.073 0.000 2.072 13 E HA -0.055 4.302 4.350 0.012 0.000 0.190 13 E C 0.283 176.851 176.600 -0.053 0.000 0.982 13 E CA 1.190 57.558 56.400 -0.053 0.000 0.803 13 E CB -0.128 29.549 29.700 -0.039 0.000 0.755 13 E HN 0.243 nan 8.360 nan 0.000 0.453 14 D N 0.372 120.717 120.400 -0.091 0.000 2.462 14 D HA 0.288 4.935 4.640 0.012 0.000 0.245 14 D C -0.463 175.680 176.300 -0.262 0.000 1.122 14 D CA -0.420 53.504 54.000 -0.126 0.000 0.864 14 D CB 0.335 41.059 40.800 -0.126 0.000 1.098 14 D HN -0.001 nan 8.370 nan 0.000 0.541 15 I N -0.808 119.603 120.570 -0.266 0.000 3.067 15 I HA 0.634 4.811 4.170 0.012 0.000 0.312 15 I C -1.249 174.637 176.117 -0.386 0.000 1.073 15 I CA -1.046 60.062 61.300 -0.320 0.000 1.016 15 I CB 1.890 39.788 38.000 -0.170 0.000 1.227 15 I HN 0.007 nan 8.210 nan 0.000 0.456 16 Y N 1.958 122.191 120.300 -0.112 0.000 2.393 16 Y HA 0.656 5.216 4.550 0.016 0.000 0.341 16 Y C -0.293 175.508 175.900 -0.165 0.000 0.988 16 Y CA -1.082 56.940 58.100 -0.129 0.000 1.078 16 Y CB 2.162 40.542 38.460 -0.134 0.000 1.203 16 Y HN 0.255 nan 8.280 nan 0.000 0.453 17 V N 4.394 124.305 119.914 -0.005 0.000 2.409 17 V HA 0.348 4.475 4.120 0.012 0.000 0.291 17 V C -0.544 175.417 176.094 -0.221 0.000 1.020 17 V CA -1.036 61.179 62.300 -0.141 0.000 0.848 17 V CB 1.677 33.433 31.823 -0.113 0.000 0.990 17 V HN 0.516 nan 8.190 nan 0.000 0.430 18 V N 6.448 126.093 119.914 -0.449 0.000 2.389 18 V HA 0.273 4.400 4.120 0.012 0.000 0.264 18 V C 0.328 176.210 176.094 -0.353 0.000 1.049 18 V CA -0.337 61.673 62.300 -0.482 0.000 0.932 18 V CB 0.884 32.213 31.823 -0.823 0.000 1.011 18 V HN 0.541 nan 8.190 nan 0.000 0.475 19 I N 5.029 125.495 120.570 -0.174 0.000 2.496 19 I HA 0.219 4.396 4.170 0.012 0.000 0.285 19 I C 1.140 177.245 176.117 -0.019 0.000 1.080 19 I CA 0.501 61.751 61.300 -0.084 0.000 1.404 19 I CB 0.882 38.853 38.000 -0.048 0.000 1.403 19 I HN 0.742 nan 8.210 nan 0.000 0.539 20 E N 5.074 125.297 120.200 0.039 0.000 2.332 20 E HA 0.319 4.676 4.350 0.012 0.000 0.202 20 E C -0.175 176.506 176.600 0.136 0.000 0.877 20 E CA 0.324 56.791 56.400 0.112 0.000 0.979 20 E CB 0.878 30.691 29.700 0.188 0.000 0.969 20 E HN 0.471 nan 8.360 nan 0.000 0.495 21 I N 2.590 123.212 120.570 0.087 0.000 2.447 21 I HA 0.313 4.490 4.170 0.012 0.000 0.287 21 I C -2.626 173.504 176.117 0.022 0.000 1.023 21 I CA -2.665 58.660 61.300 0.041 0.000 1.083 21 I CB 1.982 39.843 38.000 -0.232 0.000 1.245 21 I HN -0.225 nan 8.210 nan 0.000 0.434 22 P HA 0.191 nan 4.420 nan 0.000 0.274 22 P C -0.496 176.854 177.300 0.082 0.000 1.246 22 P CA -0.353 62.789 63.100 0.069 0.000 0.795 22 P CB 0.667 32.414 31.700 0.078 0.000 1.006 23 A N 1.833 124.705 122.820 0.086 0.000 2.386 23 A HA 0.272 4.599 4.320 0.012 0.000 0.248 23 A C 0.650 178.287 177.584 0.087 0.000 1.082 23 A CA -0.010 52.096 52.037 0.114 0.000 0.789 23 A CB -0.992 18.067 19.000 0.099 0.000 1.025 23 A HN 0.707 nan 8.150 nan 0.000 0.490 24 N N -1.435 117.334 118.700 0.116 0.000 2.686 24 N HA -0.103 4.644 4.740 0.012 0.000 0.261 24 N C -0.280 175.120 175.510 -0.183 0.000 1.001 24 N CA 1.098 53.996 53.050 -0.253 0.000 0.764 24 N CB -1.123 37.171 38.487 -0.323 0.000 0.898 24 N HN 1.228 nan 8.380 nan 0.000 0.544 25 A N 0.304 123.124 122.820 0.000 0.000 2.389 25 A HA 0.641 4.968 4.320 0.012 0.000 0.293 25 A C -0.414 177.225 177.584 0.092 0.000 1.186 25 A CA -0.636 51.428 52.037 0.043 0.000 0.828 25 A CB 0.673 19.739 19.000 0.110 0.000 1.369 25 A HN 0.330 nan 8.150 nan 0.000 0.446 26 D N 1.478 121.939 120.400 0.102 0.000 2.423 26 D HA 0.247 4.894 4.640 0.012 0.000 0.238 26 D C -1.963 174.440 176.300 0.171 0.000 1.142 26 D CA -0.597 53.478 54.000 0.126 0.000 0.884 26 D CB 0.413 41.285 40.800 0.120 0.000 1.199 26 D HN 0.235 nan 8.370 nan 0.000 0.438 27 P HA 0.110 nan 4.420 nan 0.000 0.235 27 P C -0.422 176.984 177.300 0.177 0.000 1.720 27 P CA 0.250 63.481 63.100 0.218 0.000 1.003 27 P CB -0.423 31.404 31.700 0.212 0.000 1.968 28 I N 1.170 121.787 120.570 0.078 0.000 2.389 28 I HA 0.292 4.469 4.170 0.012 0.000 0.288 28 I C 0.668 176.648 176.117 -0.229 0.000 0.999 28 I CA -0.914 60.282 61.300 -0.174 0.000 1.129 28 I CB 2.310 40.061 38.000 -0.415 0.000 1.288 28 I HN -0.064 nan 8.210 nan 0.000 0.444 29 K N 6.877 127.154 120.400 -0.205 0.000 2.268 29 K HA 0.355 4.682 4.320 0.012 0.000 0.276 29 K C -1.384 175.139 176.600 -0.129 0.000 1.080 29 K CA -0.332 55.933 56.287 -0.037 0.000 0.910 29 K CB 0.524 33.101 32.500 0.129 0.000 1.163 29 K HN 0.343 nan 8.250 nan 0.000 0.465 30 Y N 1.903 122.237 120.300 0.055 0.000 2.432 30 Y HA 0.272 4.831 4.550 0.014 0.000 0.322 30 Y C -0.032 175.925 175.900 0.095 0.000 1.246 30 Y CA -0.454 57.680 58.100 0.057 0.000 1.268 30 Y CB 1.465 39.958 38.460 0.054 0.000 1.276 30 Y HN 0.614 nan 8.280 nan 0.000 0.499 31 E N -0.176 120.206 120.200 0.303 0.000 2.354 31 E HA 0.406 4.763 4.350 0.012 0.000 0.283 31 E C -1.962 174.733 176.600 0.160 0.000 0.938 31 E CA -0.800 55.710 56.400 0.183 0.000 0.777 31 E CB 1.130 30.898 29.700 0.113 0.000 1.222 31 E HN 0.290 nan 8.360 nan 0.000 0.423 32 I N 2.589 123.220 120.570 0.102 0.000 2.436 32 I HA 0.081 4.258 4.170 0.012 0.000 0.289 32 I C 0.091 176.181 176.117 -0.045 0.000 1.083 32 I CA -0.120 61.234 61.300 0.089 0.000 1.372 32 I CB -0.117 37.982 38.000 0.165 0.000 1.408 32 I HN 0.802 nan 8.210 nan 0.000 0.516 33 D N 5.676 126.017 120.400 -0.098 0.000 2.412 33 D HA -0.045 4.602 4.640 0.012 0.000 0.257 33 D C 1.116 177.299 176.300 -0.194 0.000 1.217 33 D CA 0.153 53.935 54.000 -0.365 0.000 0.897 33 D CB 0.845 41.099 40.800 -0.911 0.000 1.132 33 D HN 0.288 nan 8.370 nan 0.000 0.493 34 K N 2.087 122.374 120.400 -0.188 0.000 2.281 34 K HA -0.126 4.201 4.320 0.012 0.000 0.203 34 K C 1.417 177.970 176.600 -0.078 0.000 1.046 34 K CA 1.091 57.307 56.287 -0.118 0.000 0.938 34 K CB 0.212 32.638 32.500 -0.124 0.000 0.737 34 K HN 0.464 nan 8.250 nan 0.000 0.458 35 E N -0.878 119.260 120.200 -0.103 0.000 2.086 35 E HA -0.046 4.311 4.350 0.012 0.000 0.190 35 E C 1.905 178.493 176.600 -0.020 0.000 0.975 35 E CA 1.426 57.792 56.400 -0.056 0.000 0.813 35 E CB -0.021 29.639 29.700 -0.067 0.000 0.768 35 E HN 0.361 nan 8.360 nan 0.000 0.457 36 S N -1.164 114.526 115.700 -0.016 0.000 2.497 36 S HA 0.263 4.740 4.470 0.012 0.000 0.221 36 S C 1.700 176.332 174.600 0.055 0.000 1.037 36 S CA 0.661 58.889 58.200 0.046 0.000 0.920 36 S CB 0.584 63.858 63.200 0.123 0.000 0.800 36 S HN 0.290 nan 8.310 nan 0.000 0.505 37 G N 1.269 110.093 108.800 0.040 0.000 2.159 37 G HA2 -0.075 3.892 3.960 0.012 0.000 0.256 37 G HA3 -0.075 3.892 3.960 0.012 0.000 0.256 37 G C 0.223 175.178 174.900 0.091 0.000 0.977 37 G CA 0.062 45.196 45.100 0.056 0.000 0.652 37 G HN 1.233 nan 8.290 nan 0.000 0.531 38 A N -0.537 122.377 122.820 0.157 0.000 2.286 38 A HA 0.793 5.120 4.320 0.012 0.000 0.286 38 A C 0.234 177.992 177.584 0.290 0.000 1.097 38 A CA -0.380 51.783 52.037 0.210 0.000 0.821 38 A CB 0.979 20.149 19.000 0.283 0.000 1.076 38 A HN 1.265 nan 8.150 nan 0.000 0.490 39 L N 1.880 123.206 121.223 0.171 0.000 2.325 39 L HA 0.461 4.808 4.340 0.012 0.000 0.284 39 L C -1.206 175.809 176.870 0.241 0.000 1.089 39 L CA 0.393 55.320 54.840 0.145 0.000 0.836 39 L CB -0.675 41.332 42.059 -0.087 0.000 1.184 39 L HN 0.504 nan 8.230 nan 0.000 0.444 40 F N 3.739 123.736 119.950 0.080 0.000 2.432 40 F HA 0.437 4.967 4.527 0.005 0.000 0.329 40 F C 0.178 176.094 175.800 0.193 0.000 1.076 40 F CA -0.718 57.344 58.000 0.104 0.000 1.018 40 F CB 1.648 40.684 39.000 0.060 0.000 1.201 40 F HN -0.005 nan 8.300 nan 0.000 0.489 41 V N 2.966 123.027 119.914 0.245 0.000 2.427 41 V HA 0.032 4.159 4.120 0.012 0.000 0.268 41 V C 0.421 176.522 176.094 0.012 0.000 1.046 41 V CA 0.029 62.359 62.300 0.051 0.000 0.970 41 V CB 1.040 32.770 31.823 -0.155 0.000 1.001 41 V HN 0.787 nan 8.190 nan 0.000 0.476 42 D N 4.140 124.532 120.400 -0.014 0.000 2.149 42 D HA 0.054 4.701 4.640 0.012 0.000 0.206 42 D C 0.873 177.135 176.300 -0.063 0.000 0.967 42 D CA 0.959 54.968 54.000 0.015 0.000 0.848 42 D CB 0.407 41.245 40.800 0.063 0.000 0.998 42 D HN 0.741 nan 8.370 nan 0.000 0.474 43 R N -2.223 118.167 120.500 -0.183 0.000 2.825 43 R HA 0.217 4.564 4.340 0.012 0.000 0.274 43 R C -1.644 174.477 176.300 -0.298 0.000 1.026 43 R CA -0.779 55.208 56.100 -0.188 0.000 0.867 43 R CB -0.257 30.034 30.300 -0.014 0.000 1.268 43 R HN -0.167 nan 8.270 nan 0.000 0.491 44 F N 2.229 122.185 119.950 0.009 0.000 2.390 44 F HA 0.412 4.947 4.527 0.013 0.000 0.361 44 F C 0.835 176.653 175.800 0.031 0.000 1.124 44 F CA -0.639 57.365 58.000 0.006 0.000 1.149 44 F CB 1.328 40.329 39.000 0.003 0.000 1.160 44 F HN 0.276 nan 8.300 nan 0.000 0.501 45 M N 2.377 122.087 119.600 0.184 0.000 2.248 45 M HA -0.030 4.457 4.480 0.012 0.000 0.343 45 M C 1.285 177.660 176.300 0.124 0.000 1.243 45 M CA 0.402 55.789 55.300 0.145 0.000 1.025 45 M CB 0.503 33.210 32.600 0.178 0.000 1.759 45 M HN 0.720 nan 8.290 nan 0.000 0.452 46 S N -0.586 115.156 115.700 0.069 0.000 2.501 46 S HA 0.017 4.494 4.470 0.012 0.000 0.220 46 S C 0.793 175.415 174.600 0.036 0.000 0.997 46 S CA 0.188 58.417 58.200 0.048 0.000 0.919 46 S CB -0.602 62.611 63.200 0.022 0.000 0.778 46 S HN 0.831 nan 8.310 nan 0.000 0.523 47 T N 0.135 114.709 114.554 0.032 0.000 2.902 47 T HA 0.721 5.078 4.350 0.012 0.000 0.280 47 T C 0.090 174.831 174.700 0.067 0.000 0.992 47 T CA -0.543 61.573 62.100 0.027 0.000 1.015 47 T CB 1.516 70.379 68.868 -0.009 0.000 1.044 47 T HN 0.175 nan 8.240 nan 0.000 0.520 48 A N 2.480 125.340 122.820 0.067 0.000 3.168 48 A HA 0.569 4.896 4.320 0.012 0.000 0.260 48 A C 0.158 177.819 177.584 0.128 0.000 1.598 48 A CA -0.691 51.408 52.037 0.103 0.000 1.285 48 A CB -1.019 18.032 19.000 0.086 0.000 1.149 48 A HN 0.810 nan 8.150 nan 0.000 0.630 49 M N 0.544 120.233 119.600 0.147 0.000 2.658 49 M HA 0.748 5.235 4.480 0.012 0.000 0.295 49 M C -0.988 175.463 176.300 0.252 0.000 1.248 49 M CA -0.711 54.670 55.300 0.134 0.000 0.843 49 M CB 2.369 35.027 32.600 0.096 0.000 1.749 49 M HN 0.529 nan 8.290 nan 0.000 0.464 50 F N -1.102 118.932 119.950 0.140 0.000 2.601 50 F HA 0.629 5.162 4.527 0.011 0.000 0.309 50 F C -1.562 174.014 175.800 -0.373 0.000 1.089 50 F CA -1.384 56.624 58.000 0.013 0.000 0.940 50 F CB 0.501 39.525 39.000 0.041 0.000 1.273 50 F HN 0.378 nan 8.300 nan 0.000 0.450 51 Y N 2.772 122.838 120.300 -0.389 0.000 2.632 51 Y HA 0.209 4.768 4.550 0.014 0.000 0.329 51 Y C -1.600 174.096 175.900 -0.341 0.000 1.174 51 Y CA -0.856 56.718 58.100 -0.875 0.000 1.469 51 Y CB 0.380 38.545 38.460 -0.491 0.000 1.242 51 Y HN 0.451 nan 8.280 nan 0.000 0.540 52 P HA 0.014 nan 4.420 nan 0.000 0.233 52 P C -0.458 176.891 177.300 0.081 0.000 1.167 52 P CA 0.786 63.868 63.100 -0.030 0.000 0.770 52 P CB 0.365 32.002 31.700 -0.105 0.000 0.837 53 C N -1.457 117.889 119.300 0.077 0.000 3.236 53 C HA 0.354 4.821 4.460 0.012 0.000 0.312 53 C C -0.174 174.890 174.990 0.123 0.000 1.374 53 C CA -1.028 58.056 59.018 0.111 0.000 1.455 53 C CB 1.465 29.285 27.740 0.134 0.000 1.834 53 C HN 0.067 nan 8.230 nan 0.000 0.460 54 N N 0.845 119.604 118.700 0.097 0.000 2.518 54 N HA 0.205 4.952 4.740 0.012 0.000 0.266 54 N C -1.203 174.383 175.510 0.128 0.000 1.196 54 N CA 0.253 53.351 53.050 0.079 0.000 0.947 54 N CB 0.567 39.080 38.487 0.043 0.000 1.098 54 N HN 0.704 nan 8.380 nan 0.000 0.450 55 Y N 0.134 120.383 120.300 -0.085 0.000 2.409 55 Y HA 0.602 5.160 4.550 0.013 0.000 0.343 55 Y C 0.243 176.126 175.900 -0.028 0.000 0.973 55 Y CA -0.351 57.706 58.100 -0.072 0.000 1.064 55 Y CB 1.256 39.542 38.460 -0.290 0.000 1.207 55 Y HN 0.640 nan 8.280 nan 0.000 0.452 56 G N 3.070 111.591 108.800 -0.466 0.000 2.604 56 G HA2 0.423 4.390 3.960 0.012 0.000 0.242 56 G HA3 0.423 4.390 3.960 0.012 0.000 0.242 56 G C -2.053 172.717 174.900 -0.217 0.000 1.208 56 G CA -0.136 44.800 45.100 -0.273 0.000 0.912 56 G HN 0.816 nan 8.290 nan 0.000 0.502 57 Y N -1.606 118.559 120.300 -0.225 0.000 2.689 57 Y HA 0.808 5.362 4.550 0.006 0.000 0.333 57 Y C -0.965 174.877 175.900 -0.097 0.000 1.190 57 Y CA -1.847 56.153 58.100 -0.167 0.000 1.063 57 Y CB 0.871 39.247 38.460 -0.139 0.000 1.294 57 Y HN 0.514 nan 8.280 nan 0.000 0.466 58 I N 2.638 123.225 120.570 0.029 0.000 2.331 58 I HA 0.253 4.430 4.170 0.012 0.000 0.292 58 I C -0.177 175.997 176.117 0.095 0.000 0.998 58 I CA -0.532 60.754 61.300 -0.023 0.000 1.267 58 I CB 1.082 39.095 38.000 0.021 0.000 1.386 58 I HN 0.607 nan 8.210 nan 0.000 0.476 59 N N 3.811 122.489 118.700 -0.037 0.000 2.399 59 N HA 0.100 4.847 4.740 0.012 0.000 0.250 59 N C 0.056 175.581 175.510 0.024 0.000 1.272 59 N CA 0.347 53.383 53.050 -0.023 0.000 0.928 59 N CB 0.160 38.457 38.487 -0.317 0.000 1.158 59 N HN 0.606 nan 8.380 nan 0.000 0.463 60 H N -2.501 116.688 119.070 0.199 0.000 2.839 60 H HA -0.158 4.401 4.556 0.004 0.000 0.298 60 H C -0.617 174.849 175.328 0.229 0.000 1.224 60 H CA 0.859 57.023 56.048 0.194 0.000 1.144 60 H CB -1.995 27.932 29.762 0.276 0.000 1.372 60 H HN 0.626 nan 8.280 nan 0.000 0.408 61 T N -1.523 113.184 114.554 0.255 0.000 2.906 61 T HA 0.624 4.981 4.350 0.012 0.000 0.295 61 T C -0.677 174.086 174.700 0.104 0.000 1.061 61 T CA -1.147 61.073 62.100 0.199 0.000 1.000 61 T CB 2.893 71.874 68.868 0.188 0.000 1.103 61 T HN 0.177 nan 8.240 nan 0.000 0.486 62 L N 2.495 123.757 121.223 0.065 0.000 2.491 62 L HA 0.633 4.980 4.340 0.012 0.000 0.267 62 L C 0.226 177.107 176.870 0.019 0.000 0.971 62 L CA -0.113 54.742 54.840 0.025 0.000 0.857 62 L CB 1.626 43.688 42.059 0.005 0.000 1.226 62 L HN 1.083 nan 8.230 nan 0.000 0.408 63 S N 4.263 119.970 115.700 0.012 0.000 2.552 63 S HA 0.457 4.934 4.470 0.012 0.000 0.271 63 S C 1.167 175.765 174.600 -0.005 0.000 1.168 63 S CA -0.286 57.917 58.200 0.006 0.000 1.026 63 S CB 0.264 63.466 63.200 0.003 0.000 1.120 63 S HN 0.618 nan 8.310 nan 0.000 0.514 64 L N 0.240 121.458 121.223 -0.010 0.000 2.162 64 L HA 0.142 4.489 4.340 0.012 0.000 0.205 64 L C 2.029 178.890 176.870 -0.015 0.000 1.086 64 L CA 1.135 55.968 54.840 -0.013 0.000 0.778 64 L CB -1.138 40.912 42.059 -0.015 0.000 0.928 64 L HN 0.782 nan 8.230 nan 0.000 0.446 65 D N 0.087 120.477 120.400 -0.016 0.000 2.371 65 D HA 0.047 4.694 4.640 0.012 0.000 0.221 65 D C 1.640 177.931 176.300 -0.016 0.000 0.986 65 D CA 0.988 54.979 54.000 -0.016 0.000 0.899 65 D CB 0.257 41.047 40.800 -0.017 0.000 0.902 65 D HN 0.350 nan 8.370 nan 0.000 0.530 66 G N -0.789 108.001 108.800 -0.017 0.000 2.259 66 G HA2 -0.217 3.750 3.960 0.012 0.000 0.217 66 G HA3 -0.217 3.750 3.960 0.012 0.000 0.217 66 G C 0.118 175.000 174.900 -0.030 0.000 1.001 66 G CA 0.151 45.238 45.100 -0.022 0.000 0.627 66 G HN 0.406 nan 8.290 nan 0.000 0.501 67 D N 1.377 121.758 120.400 -0.032 0.000 2.539 67 D HA 0.504 5.151 4.640 0.012 0.000 0.276 67 D C -2.445 173.834 176.300 -0.035 0.000 1.206 67 D CA -1.121 52.846 54.000 -0.054 0.000 1.081 67 D CB 0.910 41.668 40.800 -0.069 0.000 1.142 67 D HN 0.131 nan 8.370 nan 0.000 0.595 68 P HA 0.102 nan 4.420 nan 0.000 0.278 68 P C -0.501 176.821 177.300 0.036 0.000 1.266 68 P CA -0.498 62.614 63.100 0.019 0.000 0.807 68 P CB 0.635 32.367 31.700 0.055 0.000 1.094 69 V N 1.554 121.509 119.914 0.067 0.000 2.458 69 V HA -0.010 4.117 4.120 0.012 0.000 0.287 69 V C 0.261 176.373 176.094 0.031 0.000 1.009 69 V CA 0.441 62.766 62.300 0.042 0.000 1.091 69 V CB -1.116 30.733 31.823 0.043 0.000 0.960 69 V HN 0.609 nan 8.190 nan 0.000 0.476 70 D N 4.800 125.196 120.400 -0.007 0.000 2.225 70 D HA 0.523 5.170 4.640 0.012 0.000 0.248 70 D C -0.549 175.705 176.300 -0.077 0.000 1.096 70 D CA -0.468 53.480 54.000 -0.086 0.000 0.863 70 D CB 1.662 42.393 40.800 -0.115 0.000 1.156 70 D HN 0.244 nan 8.370 nan 0.000 0.450 71 V N 1.943 121.765 119.914 -0.152 0.000 2.680 71 V HA 0.405 4.532 4.120 0.012 0.000 0.309 71 V C -0.168 175.932 176.094 0.010 0.000 1.052 71 V CA -1.003 61.268 62.300 -0.048 0.000 0.908 71 V CB 1.495 33.286 31.823 -0.053 0.000 1.001 71 V HN 0.524 nan 8.190 nan 0.000 0.431 72 L N 3.953 125.262 121.223 0.143 0.000 2.317 72 L HA 0.715 5.062 4.340 0.012 0.000 0.281 72 L C -0.699 176.234 176.870 0.105 0.000 1.024 72 L CA -0.516 54.459 54.840 0.224 0.000 0.810 72 L CB 1.951 44.202 42.059 0.319 0.000 1.240 72 L HN 0.422 nan 8.230 nan 0.000 0.427 73 V N 4.234 124.188 119.914 0.067 0.000 2.419 73 V HA 0.353 4.480 4.120 0.012 0.000 0.287 73 V C -2.231 173.849 176.094 -0.022 0.000 1.017 73 V CA -1.400 60.893 62.300 -0.011 0.000 0.844 73 V CB 1.723 33.520 31.823 -0.043 0.000 1.011 73 V HN 0.576 nan 8.190 nan 0.000 0.429 74 P HA 0.350 nan 4.420 nan 0.000 0.275 74 P C -0.409 176.837 177.300 -0.090 0.000 1.227 74 P CA 0.231 63.319 63.100 -0.019 0.000 0.781 74 P CB 1.409 33.126 31.700 0.028 0.000 0.906 75 T N -0.619 113.947 114.554 0.019 0.000 2.864 75 T HA 0.479 4.836 4.350 0.012 0.000 0.299 75 T C -2.195 172.542 174.700 0.062 0.000 1.166 75 T CA -1.699 60.431 62.100 0.051 0.000 1.007 75 T CB 0.834 69.724 68.868 0.036 0.000 1.219 75 T HN 0.034 nan 8.240 nan 0.000 0.506 76 P HA 0.113 nan 4.420 nan 0.000 0.217 76 P C -0.640 176.304 177.300 -0.594 0.000 1.150 76 P CA 1.011 63.924 63.100 -0.312 0.000 0.832 76 P CB -0.063 31.406 31.700 -0.385 0.000 0.787 77 Y N -2.445 117.896 120.300 0.068 0.000 2.499 77 Y HA 0.445 5.001 4.550 0.011 0.000 0.347 77 Y C -2.307 173.615 175.900 0.037 0.000 0.987 77 Y CA -3.325 54.801 58.100 0.043 0.000 1.044 77 Y CB 0.279 38.758 38.460 0.032 0.000 1.245 77 Y HN -0.280 nan 8.280 nan 0.000 0.461 78 P HA 0.092 nan 4.420 nan 0.000 0.266 78 P C -0.693 176.668 177.300 0.101 0.000 1.195 78 P CA 0.247 63.414 63.100 0.112 0.000 0.768 78 P CB 0.559 32.311 31.700 0.087 0.000 0.838 79 L N 1.792 123.057 121.223 0.070 0.000 2.387 79 L HA 0.409 4.756 4.340 0.012 0.000 0.266 79 L C 0.694 177.582 176.870 0.029 0.000 1.059 79 L CA -0.996 53.872 54.840 0.047 0.000 0.801 79 L CB 0.816 42.892 42.059 0.029 0.000 1.223 79 L HN 0.271 nan 8.230 nan 0.000 0.456 80 Q N 1.719 121.525 119.800 0.010 0.000 2.288 80 Q HA 0.264 4.611 4.340 0.012 0.000 0.254 80 Q C -2.408 173.579 176.000 -0.023 0.000 0.932 80 Q CA -1.399 54.400 55.803 -0.007 0.000 0.902 80 Q CB 1.182 29.909 28.738 -0.019 0.000 1.203 80 Q HN 0.124 nan 8.270 nan 0.000 0.415 81 P HA 0.097 nan 4.420 nan 0.000 0.266 81 P C 0.044 177.297 177.300 -0.079 0.000 1.195 81 P CA 1.101 64.163 63.100 -0.063 0.000 0.768 81 P CB 0.726 32.330 31.700 -0.161 0.000 0.838 82 G N 1.386 110.150 108.800 -0.059 0.000 2.179 82 G HA2 -0.226 3.741 3.960 0.012 0.000 0.260 82 G HA3 -0.226 3.741 3.960 0.012 0.000 0.260 82 G C 0.320 175.179 174.900 -0.069 0.000 0.977 82 G CA 0.330 45.395 45.100 -0.058 0.000 0.641 82 G HN 0.783 nan 8.290 nan 0.000 0.533 83 S N -1.062 114.598 115.700 -0.066 0.000 2.646 83 S HA 0.790 5.267 4.470 0.012 0.000 0.276 83 S C -0.099 174.445 174.600 -0.094 0.000 1.222 83 S CA -0.310 57.848 58.200 -0.070 0.000 1.014 83 S CB 2.767 65.940 63.200 -0.046 0.000 0.991 83 S HN 1.015 nan 8.310 nan 0.000 0.533 84 V N 2.269 122.121 119.914 -0.104 0.000 2.448 84 V HA 0.551 4.678 4.120 0.012 0.000 0.295 84 V C -0.305 175.751 176.094 -0.063 0.000 1.025 84 V CA -0.714 61.512 62.300 -0.123 0.000 0.859 84 V CB 1.238 32.941 31.823 -0.200 0.000 0.988 84 V HN 0.945 nan 8.190 nan 0.000 0.431 85 I N 4.189 124.747 120.570 -0.021 0.000 2.509 85 I HA 0.569 4.746 4.170 0.012 0.000 0.293 85 I C 0.070 176.245 176.117 0.096 0.000 1.020 85 I CA -0.890 60.426 61.300 0.027 0.000 1.088 85 I CB 1.624 39.621 38.000 -0.005 0.000 1.267 85 I HN 0.636 nan 8.210 nan 0.000 0.430 86 R N 6.719 127.293 120.500 0.123 0.000 2.267 86 R HA 0.524 4.871 4.340 0.012 0.000 0.319 86 R C -1.421 174.899 176.300 0.033 0.000 1.067 86 R CA -0.153 55.987 56.100 0.067 0.000 0.936 86 R CB 0.315 30.628 30.300 0.022 0.000 1.006 86 R HN 0.754 nan 8.270 nan 0.000 0.452 87 C N 2.881 122.170 119.300 -0.018 0.000 3.213 87 C HA 0.651 5.118 4.460 0.012 0.000 0.319 87 C C -0.931 174.051 174.990 -0.014 0.000 1.386 87 C CA -1.163 57.847 59.018 -0.012 0.000 1.494 87 C CB 1.887 29.593 27.740 -0.057 0.000 1.905 87 C HN 0.932 nan 8.230 nan 0.000 0.456 88 R N 0.828 121.309 120.500 -0.032 0.000 2.513 88 R HA 0.606 4.953 4.340 0.012 0.000 0.301 88 R C -3.209 173.063 176.300 -0.047 0.000 0.968 88 R CA -1.029 55.049 56.100 -0.037 0.000 0.872 88 R CB 1.571 31.846 30.300 -0.041 0.000 1.177 88 R HN 0.500 nan 8.270 nan 0.000 0.444 89 P HA -0.042 nan 4.420 nan 0.000 0.268 89 P C 0.490 177.782 177.300 -0.014 0.000 1.205 89 P CA -0.252 62.835 63.100 -0.022 0.000 0.771 89 P CB 1.433 33.122 31.700 -0.018 0.000 0.858 90 V N -0.877 119.039 119.914 0.003 0.000 3.392 90 V HA 0.633 4.760 4.120 0.012 0.000 0.294 90 V C 0.348 176.466 176.094 0.040 0.000 1.561 90 V CA 0.511 62.814 62.300 0.004 0.000 1.056 90 V CB 0.218 32.028 31.823 -0.021 0.000 0.882 90 V HN 0.785 nan 8.190 nan 0.000 0.440 91 G N -0.707 108.143 108.800 0.083 0.000 2.356 91 G HA2 0.541 4.508 3.960 0.012 0.000 0.294 91 G HA3 0.541 4.508 3.960 0.012 0.000 0.294 91 G C -2.020 172.993 174.900 0.189 0.000 1.423 91 G CA 0.075 45.269 45.100 0.157 0.000 0.806 91 G HN 1.132 nan 8.290 nan 0.000 0.527 92 V N -0.051 119.999 119.914 0.226 0.000 2.777 92 V HA 0.719 4.846 4.120 0.012 0.000 0.306 92 V C -1.546 174.508 176.094 -0.068 0.000 1.112 92 V CA -0.850 61.500 62.300 0.085 0.000 0.917 92 V CB 1.577 33.408 31.823 0.014 0.000 1.018 92 V HN 1.239 nan 8.190 nan 0.000 0.426 93 L N 7.504 128.508 121.223 -0.364 0.000 2.260 93 L HA 0.601 4.948 4.340 0.012 0.000 0.289 93 L C -0.082 176.506 176.870 -0.470 0.000 1.057 93 L CA 0.214 54.559 54.840 -0.825 0.000 0.811 93 L CB 0.704 42.110 42.059 -1.087 0.000 1.184 93 L HN 0.591 nan 8.230 nan 0.000 0.429 94 K N 7.555 127.728 120.400 -0.379 0.000 2.156 94 K HA 0.609 4.936 4.320 0.012 0.000 0.271 94 K C -0.443 176.001 176.600 -0.260 0.000 0.995 94 K CA -0.269 55.867 56.287 -0.252 0.000 0.890 94 K CB 1.687 34.088 32.500 -0.164 0.000 1.073 94 K HN 0.860 nan 8.250 nan 0.000 0.454 95 M N -1.189 118.272 119.600 -0.232 0.000 2.813 95 M HA 0.491 4.978 4.480 0.012 0.000 0.270 95 M C -1.034 175.134 176.300 -0.220 0.000 1.267 95 M CA -0.828 54.333 55.300 -0.231 0.000 0.822 95 M CB 2.266 34.714 32.600 -0.253 0.000 1.671 95 M HN 0.158 nan 8.290 nan 0.000 0.468 96 T N 1.306 115.698 114.554 -0.271 0.000 2.848 96 T HA 0.566 4.923 4.350 0.012 0.000 0.285 96 T C -1.384 173.023 174.700 -0.488 0.000 0.995 96 T CA -0.716 61.204 62.100 -0.300 0.000 0.970 96 T CB 1.358 70.072 68.868 -0.256 0.000 0.976 96 T HN 0.758 nan 8.240 nan 0.000 0.441 102 D N 0.674 120.999 120.400 -0.125 0.000 2.661 102 D HA 0.749 5.396 4.640 0.012 0.000 0.228 102 D C -1.878 174.335 176.300 -0.145 0.000 1.210 102 D CA -0.073 53.857 54.000 -0.117 0.000 0.826 102 D CB 2.173 42.901 40.800 -0.120 0.000 1.542 102 D HN 0.516 nan 8.370 nan 0.000 0.447 103 A N 2.267 125.011 122.820 -0.127 0.000 2.374 103 A HA 0.692 5.019 4.320 0.012 0.000 0.305 103 A C -1.114 176.387 177.584 -0.139 0.000 1.053 103 A CA -0.790 51.161 52.037 -0.143 0.000 0.726 103 A CB 1.348 20.291 19.000 -0.094 0.000 1.229 103 A HN 0.253 nan 8.150 nan 0.000 0.431 104 K N 3.344 123.628 120.400 -0.194 0.000 2.394 104 K HA 0.488 4.814 4.320 0.012 0.000 0.260 104 K C -0.629 175.932 176.600 -0.066 0.000 0.967 104 K CA -0.249 55.947 56.287 -0.151 0.000 0.855 104 K CB 1.491 33.789 32.500 -0.336 0.000 1.101 104 K HN 0.686 nan 8.250 nan 0.000 0.433 105 L N 1.478 122.699 121.223 -0.003 0.000 2.456 105 L HA 0.460 4.807 4.340 0.012 0.000 0.257 105 L C 0.175 177.102 176.870 0.094 0.000 1.162 105 L CA -1.165 53.699 54.840 0.039 0.000 0.808 105 L CB 0.790 42.862 42.059 0.022 0.000 1.136 105 L HN 0.122 nan 8.230 nan 0.000 0.466 106 V N 0.863 120.853 119.914 0.126 0.000 2.444 106 V HA 0.677 4.804 4.120 0.012 0.000 0.294 106 V C -0.048 176.079 176.094 0.055 0.000 1.022 106 V CA -0.452 61.930 62.300 0.137 0.000 0.850 106 V CB 1.477 33.431 31.823 0.218 0.000 0.992 106 V HN 0.882 nan 8.190 nan 0.000 0.426 107 A N 4.562 127.390 122.820 0.013 0.000 2.401 107 A HA 0.971 5.298 4.320 0.012 0.000 0.310 107 A C -0.620 176.907 177.584 -0.095 0.000 1.075 107 A CA -0.615 51.400 52.037 -0.037 0.000 0.746 107 A CB 2.087 21.062 19.000 -0.042 0.000 1.277 107 A HN 1.350 nan 8.150 nan 0.000 0.425 108 V N -1.099 118.728 119.914 -0.145 0.000 2.815 108 V HA 0.750 4.877 4.120 0.012 0.000 0.314 108 V C -2.986 172.937 176.094 -0.285 0.000 1.064 108 V CA -2.903 59.211 62.300 -0.309 0.000 0.952 108 V CB 1.339 32.968 31.823 -0.323 0.000 1.020 108 V HN 0.637 nan 8.190 nan 0.000 0.439 109 P HA 0.000 nan 4.420 nan 0.000 0.263 109 P C -0.227 177.044 177.300 -0.049 0.000 1.175 109 P CA 0.500 63.488 63.100 -0.187 0.000 0.761 109 P CB -0.002 31.576 31.700 -0.203 0.000 0.794 110 H N 2.371 121.407 119.070 -0.057 0.000 2.871 110 H HA 0.029 4.593 4.556 0.013 0.000 0.355 110 H C 0.925 176.262 175.328 0.016 0.000 1.092 110 H CA 0.742 56.772 56.048 -0.029 0.000 1.420 110 H CB 0.771 30.511 29.762 -0.037 0.000 1.400 110 H HN 0.352 nan 8.280 nan 0.000 0.604 111 S N 3.804 119.264 115.700 -0.400 0.000 2.420 111 S HA -0.175 4.302 4.470 0.012 0.000 0.237 111 S C 1.906 176.547 174.600 0.069 0.000 1.023 111 S CA 1.373 59.492 58.200 -0.136 0.000 0.991 111 S CB 0.016 63.085 63.200 -0.218 0.000 0.792 111 S HN 0.628 nan 8.310 nan 0.000 0.488 112 K N 0.930 121.513 120.400 0.306 0.000 2.217 112 K HA 0.086 4.413 4.320 0.012 0.000 0.202 112 K C 1.653 178.352 176.600 0.165 0.000 1.051 112 K CA 0.675 57.111 56.287 0.249 0.000 0.952 112 K CB -0.073 32.587 32.500 0.268 0.000 0.736 112 K HN 0.356 nan 8.250 nan 0.000 0.453 113 L N -0.684 120.645 121.223 0.176 0.000 2.307 113 L HA 0.097 4.444 4.340 0.012 0.000 0.211 113 L C 1.013 177.957 176.870 0.122 0.000 1.099 113 L CA 0.047 54.961 54.840 0.124 0.000 0.816 113 L CB 0.320 42.447 42.059 0.113 0.000 0.952 113 L HN -0.004 nan 8.230 nan 0.000 0.455 114 S N -1.327 114.455 115.700 0.136 0.000 2.558 114 S HA 0.316 4.793 4.470 0.012 0.000 0.277 114 S C -0.227 174.453 174.600 0.132 0.000 1.143 114 S CA -0.674 57.613 58.200 0.146 0.000 0.865 114 S CB 1.513 64.852 63.200 0.231 0.000 1.102 114 S HN -0.085 nan 8.310 nan 0.000 0.454 115 K N 1.943 122.393 120.400 0.083 0.000 2.367 115 K HA 0.235 4.562 4.320 0.012 0.000 0.194 115 K C 0.997 177.613 176.600 0.026 0.000 1.027 115 K CA 0.249 56.568 56.287 0.053 0.000 1.075 115 K CB -0.004 32.512 32.500 0.026 0.000 0.845 115 K HN 0.708 nan 8.250 nan 0.000 0.529 116 E N -0.149 120.028 120.200 -0.039 0.000 2.455 116 E HA -0.153 4.204 4.350 0.012 0.000 0.202 116 E C 0.236 176.565 176.600 -0.451 0.000 1.045 116 E CA 1.008 57.242 56.400 -0.276 0.000 0.872 116 E CB -0.047 29.364 29.700 -0.483 0.000 0.792 116 E HN 0.366 nan 8.360 nan 0.000 0.542 117 Y N -1.012 119.308 120.300 0.034 0.000 2.527 117 Y HA 0.103 4.661 4.550 0.013 0.000 0.247 117 Y C 1.104 176.936 175.900 -0.114 0.000 1.138 117 Y CA -0.493 57.568 58.100 -0.066 0.000 1.228 117 Y CB 0.543 38.949 38.460 -0.089 0.000 1.252 117 Y HN -0.092 nan 8.280 nan 0.000 0.531 118 D N 0.212 120.667 120.400 0.091 0.000 2.149 118 D HA -0.256 4.391 4.640 0.012 0.000 0.194 118 D C 1.666 177.979 176.300 0.022 0.000 1.001 118 D CA 2.272 56.295 54.000 0.038 0.000 0.849 118 D CB -0.505 40.321 40.800 0.042 0.000 0.939 118 D HN 0.702 nan 8.370 nan 0.000 0.449 119 H N -0.827 118.237 119.070 -0.010 0.000 2.561 119 H HA 0.122 4.685 4.556 0.012 0.000 0.278 119 H C 0.505 175.831 175.328 -0.003 0.000 1.014 119 H CA 0.156 56.195 56.048 -0.016 0.000 1.211 119 H CB -0.365 29.378 29.762 -0.031 0.000 1.365 119 H HN 0.108 nan 8.280 nan 0.000 0.594 120 I N 2.335 122.639 120.570 -0.442 0.000 2.282 120 I HA 0.102 4.279 4.170 0.012 0.000 0.290 120 I C 0.211 176.249 176.117 -0.131 0.000 1.090 120 I CA -0.405 60.713 61.300 -0.304 0.000 1.231 120 I CB 1.104 38.919 38.000 -0.307 0.000 1.434 120 I HN 0.228 nan 8.210 nan 0.000 0.487 121 K N 2.652 123.003 120.400 -0.082 0.000 2.308 121 K HA 0.244 4.571 4.320 0.012 0.000 0.197 121 K C 0.335 176.911 176.600 -0.039 0.000 1.049 121 K CA 0.513 56.770 56.287 -0.051 0.000 0.991 121 K CB 0.564 33.045 32.500 -0.031 0.000 0.836 121 K HN 0.495 nan 8.250 nan 0.000 0.500 122 D N -0.835 119.540 120.400 -0.041 0.000 2.579 122 D HA 0.044 4.691 4.640 0.012 0.000 0.257 122 D C 0.651 176.926 176.300 -0.043 0.000 1.176 122 D CA -0.411 53.572 54.000 -0.027 0.000 0.914 122 D CB 2.742 43.533 40.800 -0.015 0.000 1.431 122 D HN -0.293 nan 8.370 nan 0.000 0.454 123 V N 2.177 122.075 119.914 -0.025 0.000 2.439 123 V HA -0.259 3.868 4.120 0.012 0.000 0.253 123 V C 1.551 177.562 176.094 -0.137 0.000 1.074 123 V CA 2.030 64.292 62.300 -0.062 0.000 1.076 123 V CB -0.423 31.419 31.823 0.031 0.000 0.664 123 V HN 0.437 nan 8.190 nan 0.000 0.461 124 N N -0.001 118.649 118.700 -0.084 0.000 2.459 124 N HA -0.082 4.665 4.740 0.012 0.000 0.181 124 N C 1.310 176.772 175.510 -0.080 0.000 1.046 124 N CA 1.315 54.314 53.050 -0.085 0.000 0.904 124 N CB -0.296 38.166 38.487 -0.042 0.000 0.964 124 N HN 0.597 nan 8.380 nan 0.000 0.444 125 D N 0.470 120.826 120.400 -0.073 0.000 2.347 125 D HA 0.054 4.701 4.640 0.012 0.000 0.213 125 D C 0.577 176.834 176.300 -0.072 0.000 0.985 125 D CA 0.073 54.040 54.000 -0.055 0.000 0.879 125 D CB 0.611 41.371 40.800 -0.067 0.000 0.919 125 D HN 0.216 nan 8.370 nan 0.000 0.526 126 L N 2.074 123.228 121.223 -0.116 0.000 2.416 126 L HA 0.154 4.501 4.340 0.012 0.000 0.272 126 L C -2.033 174.770 176.870 -0.112 0.000 1.161 126 L CA -1.579 53.187 54.840 -0.124 0.000 0.845 126 L CB 0.156 42.087 42.059 -0.213 0.000 1.119 126 L HN -0.328 nan 8.230 nan 0.000 0.464 127 P HA -0.067 nan 4.420 nan 0.000 0.261 127 P C 0.431 177.683 177.300 -0.081 0.000 1.183 127 P CA 0.089 63.164 63.100 -0.041 0.000 0.761 127 P CB 0.509 32.205 31.700 -0.007 0.000 0.785 128 E N 2.321 122.477 120.200 -0.074 0.000 2.130 128 E HA -0.192 4.165 4.350 0.012 0.000 0.196 128 E C 1.503 178.075 176.600 -0.048 0.000 0.998 128 E CA 1.231 57.581 56.400 -0.084 0.000 0.806 128 E CB -0.197 29.471 29.700 -0.053 0.000 0.738 128 E HN 0.330 nan 8.360 nan 0.000 0.459 129 L N 0.633 121.842 121.223 -0.022 0.000 1.994 129 L HA -0.165 4.182 4.340 0.012 0.000 0.208 129 L C 2.472 179.352 176.870 0.017 0.000 1.071 129 L CA 1.428 56.269 54.840 0.002 0.000 0.745 129 L CB -0.927 41.135 42.059 0.005 0.000 0.892 129 L HN 0.168 nan 8.230 nan 0.000 0.431 130 L N -0.118 121.110 121.223 0.008 0.000 2.043 130 L HA -0.265 4.082 4.340 0.012 0.000 0.212 130 L C 2.476 179.380 176.870 0.055 0.000 1.075 130 L CA 1.966 56.825 54.840 0.032 0.000 0.752 130 L CB -0.743 41.328 42.059 0.019 0.000 0.891 130 L HN 0.307 nan 8.230 nan 0.000 0.432 131 K N -0.654 119.717 120.400 -0.048 0.000 2.057 131 K HA -0.108 4.219 4.320 0.012 0.000 0.207 131 K C 2.077 178.837 176.600 0.267 0.000 1.049 131 K CA 1.329 57.573 56.287 -0.072 0.000 0.931 131 K CB -0.457 31.681 32.500 -0.603 0.000 0.714 131 K HN 0.486 nan 8.250 nan 0.000 0.440 132 A N 1.664 124.574 122.820 0.150 0.000 1.933 132 A HA -0.227 4.100 4.320 0.012 0.000 0.218 132 A C 2.098 179.810 177.584 0.213 0.000 1.175 132 A CA 1.375 53.526 52.037 0.189 0.000 0.628 132 A CB -0.409 18.649 19.000 0.098 0.000 0.814 132 A HN 0.316 nan 8.150 nan 0.000 0.444 133 Q N -0.593 119.303 119.800 0.161 0.000 2.046 133 Q HA -0.071 4.276 4.340 0.012 0.000 0.200 133 Q C 2.067 178.194 176.000 0.213 0.000 0.975 133 Q CA 1.444 57.332 55.803 0.142 0.000 0.836 133 Q CB -0.296 28.477 28.738 0.059 0.000 0.896 133 Q HN 0.736 nan 8.270 nan 0.000 0.428 134 I N 0.773 121.504 120.570 0.267 0.000 2.127 134 I HA -0.342 3.835 4.170 0.012 0.000 0.241 134 I C 2.476 178.851 176.117 0.431 0.000 1.075 134 I CA 1.134 62.650 61.300 0.361 0.000 1.334 134 I CB -0.526 37.795 38.000 0.535 0.000 1.040 134 I HN 0.190 nan 8.210 nan 0.000 0.405 135 A N 0.152 123.227 122.820 0.426 0.000 1.859 135 A HA -0.329 3.998 4.320 0.012 0.000 0.217 135 A C 2.374 180.109 177.584 0.251 0.000 1.198 135 A CA 2.157 54.374 52.037 0.300 0.000 0.629 135 A CB -1.327 17.857 19.000 0.306 0.000 0.830 135 A HN 0.570 nan 8.150 nan 0.000 0.446 136 H N -1.792 117.390 119.070 0.187 0.000 2.387 136 H HA -0.198 4.365 4.556 0.012 0.000 0.299 136 H C 1.973 177.393 175.328 0.154 0.000 1.099 136 H CA 2.210 58.374 56.048 0.195 0.000 1.315 136 H CB -0.320 29.545 29.762 0.171 0.000 1.380 136 H HN 0.518 nan 8.280 nan 0.000 0.513 137 F N 0.599 120.525 119.950 -0.040 0.000 2.084 137 F HA -0.179 4.355 4.527 0.011 0.000 0.296 137 F C 2.033 177.581 175.800 -0.421 0.000 1.111 137 F CA 1.333 59.138 58.000 -0.325 0.000 1.224 137 F CB -0.863 37.798 39.000 -0.566 0.000 0.991 137 F HN 0.004 nan 8.300 nan 0.000 0.471 138 F N 0.997 120.854 119.950 -0.154 0.000 2.269 138 F HA -0.105 4.429 4.527 0.011 0.000 0.301 138 F C 2.524 178.235 175.800 -0.148 0.000 1.082 138 F CA 1.628 59.497 58.000 -0.218 0.000 1.360 138 F CB -0.778 38.174 39.000 -0.080 0.000 1.041 138 F HN 0.136 nan 8.300 nan 0.000 0.512 139 E N -1.388 118.747 120.200 -0.108 0.000 2.285 139 E HA -0.130 4.227 4.350 0.012 0.000 0.194 139 E C 1.379 177.610 176.600 -0.615 0.000 0.997 139 E CA 0.774 56.971 56.400 -0.338 0.000 0.845 139 E CB 0.091 29.549 29.700 -0.402 0.000 0.782 139 E HN 0.476 nan 8.360 nan 0.000 0.491 140 H N -2.056 116.851 119.070 -0.272 0.000 3.241 140 H HA -0.015 4.548 4.556 0.012 0.000 0.260 140 H C 1.462 176.616 175.328 -0.289 0.000 1.084 140 H CA 0.340 56.212 56.048 -0.293 0.000 1.203 140 H CB 0.200 29.707 29.762 -0.426 0.000 1.524 140 H HN 0.265 nan 8.280 nan 0.000 0.521 141 Y N 2.122 122.047 120.300 -0.626 0.000 2.256 141 Y HA -0.051 4.506 4.550 0.011 0.000 0.288 141 Y C 1.339 177.036 175.900 -0.339 0.000 1.155 141 Y CA 0.716 58.425 58.100 -0.652 0.000 1.203 141 Y CB -0.477 37.200 38.460 -1.306 0.000 0.980 141 Y HN -0.146 nan 8.280 nan 0.000 0.530 142 K N 0.457 120.416 120.400 -0.734 0.000 2.437 142 K HA 0.005 4.332 4.320 0.012 0.000 0.198 142 K C 0.641 177.097 176.600 -0.239 0.000 1.024 142 K CA 0.324 56.277 56.287 -0.557 0.000 1.148 142 K CB 0.055 32.154 32.500 -0.668 0.000 0.860 142 K HN 0.234 nan 8.250 nan 0.000 0.515 143 D N 1.244 121.553 120.400 -0.152 0.000 2.149 143 D HA -0.150 4.497 4.640 0.012 0.000 0.198 143 D C 1.039 177.310 176.300 -0.049 0.000 0.990 143 D CA 1.149 55.116 54.000 -0.055 0.000 0.839 143 D CB 0.153 40.953 40.800 0.000 0.000 0.948 143 D HN 0.208 nan 8.370 nan 0.000 0.460 144 L N 0.481 121.668 121.223 -0.061 0.000 2.737 144 L HA 0.216 4.563 4.340 0.012 0.000 0.236 144 L C 0.511 177.355 176.870 -0.043 0.000 1.219 144 L CA 0.068 54.884 54.840 -0.040 0.000 1.021 144 L CB -0.062 41.981 42.059 -0.026 0.000 1.291 144 L HN -0.115 nan 8.230 nan 0.000 0.470 149 W N 1.484 122.715 121.300 -0.114 0.000 3.075 149 W HA 0.795 5.463 4.660 0.012 0.000 0.334 149 W C -1.749 174.709 176.519 -0.101 0.000 1.243 149 W CA -0.915 56.355 57.345 -0.124 0.000 1.170 149 W CB 0.389 29.791 29.460 -0.097 0.000 1.452 149 W HN 0.104 nan 8.180 nan 0.000 0.572 150 V N 1.739 121.438 119.914 -0.359 0.000 3.078 150 V HA 0.569 4.696 4.120 0.012 0.000 0.311 150 V C -1.149 174.619 176.094 -0.543 0.000 1.138 150 V CA -0.982 61.006 62.300 -0.521 0.000 1.007 150 V CB 2.065 33.770 31.823 -0.196 0.000 1.045 150 V HN 0.484 nan 8.190 nan 0.000 0.432 151 K N 1.496 121.580 120.400 -0.526 0.000 2.690 151 K HA 0.541 4.868 4.320 0.012 0.000 0.243 151 K C -1.267 175.191 176.600 -0.236 0.000 0.982 151 K CA -0.280 55.798 56.287 -0.348 0.000 0.955 151 K CB 1.591 33.849 32.500 -0.403 0.000 1.185 151 K HN 0.453 nan 8.250 nan 0.000 0.467 152 V N 4.812 124.625 119.914 -0.168 0.000 2.493 152 V HA 0.001 4.128 4.120 0.012 0.000 0.292 152 V C 0.999 177.014 176.094 -0.131 0.000 1.016 152 V CA 0.621 62.827 62.300 -0.156 0.000 1.097 152 V CB 0.926 32.685 31.823 -0.106 0.000 0.947 152 V HN 0.824 nan 8.190 nan 0.000 0.479 153 E N 3.131 123.236 120.200 -0.158 0.000 2.162 153 E HA 0.394 4.751 4.350 0.012 0.000 0.193 153 E C 0.904 177.445 176.600 -0.098 0.000 0.953 153 E CA 0.685 57.018 56.400 -0.112 0.000 0.849 153 E CB 0.712 30.346 29.700 -0.110 0.000 0.810 153 E HN 0.904 nan 8.360 nan 0.000 0.470 154 G N -0.052 108.641 108.800 -0.178 0.000 2.328 154 G HA2 0.194 4.161 3.960 0.012 0.000 0.299 154 G HA3 0.194 4.161 3.960 0.012 0.000 0.299 154 G C -2.036 172.717 174.900 -0.246 0.000 1.435 154 G CA -1.147 43.873 45.100 -0.134 0.000 0.865 154 G HN 0.014 nan 8.290 nan 0.000 0.601 155 W N 0.317 121.621 121.300 0.006 0.000 2.359 155 W HA 0.706 5.373 4.660 0.011 0.000 0.344 155 W C 0.635 177.154 176.519 0.000 0.000 1.170 155 W CA -0.199 57.149 57.345 0.005 0.000 1.296 155 W CB 1.338 30.807 29.460 0.014 0.000 1.197 155 W HN 0.560 nan 8.180 nan 0.000 0.618 156 E N 0.804 121.154 120.200 0.250 0.000 2.393 156 E HA 0.168 4.525 4.350 0.012 0.000 0.273 156 E C -0.495 176.192 176.600 0.144 0.000 0.918 156 E CA -1.144 55.341 56.400 0.142 0.000 0.773 156 E CB 1.660 31.399 29.700 0.066 0.000 1.275 156 E HN 0.427 nan 8.360 nan 0.000 0.451 157 N N 0.049 118.802 118.700 0.089 0.000 2.327 157 N HA 0.132 4.879 4.740 0.012 0.000 0.257 157 N C 0.731 176.271 175.510 0.051 0.000 1.281 157 N CA 0.309 53.398 53.050 0.065 0.000 0.942 157 N CB 0.251 38.763 38.487 0.041 0.000 1.199 157 N HN 0.500 nan 8.380 nan 0.000 0.532 158 A N -0.359 122.480 122.820 0.033 0.000 1.917 158 A HA -0.215 4.112 4.320 0.012 0.000 0.219 158 A C 1.903 179.496 177.584 0.015 0.000 1.182 158 A CA 1.492 53.540 52.037 0.019 0.000 0.633 158 A CB -0.794 18.209 19.000 0.004 0.000 0.819 158 A HN 0.739 nan 8.150 nan 0.000 0.448 159 E N -0.156 120.052 120.200 0.014 0.000 2.058 159 E HA -0.157 4.200 4.350 0.012 0.000 0.194 159 E C 2.369 178.978 176.600 0.014 0.000 0.997 159 E CA 1.410 57.817 56.400 0.011 0.000 0.801 159 E CB -0.721 28.986 29.700 0.011 0.000 0.746 159 E HN 0.586 nan 8.360 nan 0.000 0.450 160 A N 1.157 123.989 122.820 0.020 0.000 1.969 160 A HA -0.028 4.299 4.320 0.012 0.000 0.218 160 A C 2.368 179.962 177.584 0.017 0.000 1.169 160 A CA 1.883 53.931 52.037 0.018 0.000 0.635 160 A CB -0.439 18.574 19.000 0.023 0.000 0.810 160 A HN 0.257 nan 8.150 nan 0.000 0.445 161 A N 0.019 122.853 122.820 0.023 0.000 1.898 161 A HA -0.114 4.213 4.320 0.012 0.000 0.216 161 A C 2.103 179.692 177.584 0.009 0.000 1.181 161 A CA 1.603 53.651 52.037 0.020 0.000 0.620 161 A CB -0.361 18.658 19.000 0.031 0.000 0.819 161 A HN 0.509 nan 8.150 nan 0.000 0.442 162 K N -0.204 120.200 120.400 0.006 0.000 2.097 162 K HA -0.025 4.302 4.320 0.012 0.000 0.205 162 K C 2.282 178.886 176.600 0.006 0.000 1.050 162 K CA 1.015 57.301 56.287 -0.002 0.000 0.938 162 K CB -0.312 32.184 32.500 -0.006 0.000 0.718 162 K HN 0.428 nan 8.250 nan 0.000 0.442 163 A N 1.724 124.550 122.820 0.010 0.000 1.933 163 A HA -0.223 4.104 4.320 0.012 0.000 0.218 163 A C 2.097 179.693 177.584 0.020 0.000 1.175 163 A CA 1.837 53.883 52.037 0.015 0.000 0.628 163 A CB -0.379 18.628 19.000 0.012 0.000 0.814 163 A HN 0.299 nan 8.150 nan 0.000 0.444 164 E N 0.437 120.646 120.200 0.016 0.000 2.110 164 E HA -0.137 4.220 4.350 0.012 0.000 0.193 164 E C 1.660 178.280 176.600 0.033 0.000 0.988 164 E CA 1.468 57.878 56.400 0.017 0.000 0.804 164 E CB -0.418 29.286 29.700 0.007 0.000 0.745 164 E HN 0.651 nan 8.360 nan 0.000 0.458 165 I N -0.452 120.135 120.570 0.029 0.000 2.202 165 I HA -0.234 3.943 4.170 0.012 0.000 0.242 165 I C 2.231 178.398 176.117 0.084 0.000 1.091 165 I CA 0.814 62.138 61.300 0.040 0.000 1.368 165 I CB -0.269 37.731 38.000 -0.001 0.000 1.058 165 I HN 0.040 nan 8.210 nan 0.000 0.410 166 V N 1.119 121.074 119.914 0.067 0.000 2.295 166 V HA -0.296 3.831 4.120 0.012 0.000 0.246 166 V C 2.753 178.924 176.094 0.130 0.000 1.049 166 V CA 2.039 64.404 62.300 0.107 0.000 1.024 166 V CB -1.025 30.836 31.823 0.064 0.000 0.648 166 V HN 0.493 nan 8.190 nan 0.000 0.447 167 A N -0.234 122.634 122.820 0.079 0.000 1.908 167 A HA -0.222 4.105 4.320 0.012 0.000 0.218 167 A C 2.445 180.069 177.584 0.066 0.000 1.181 167 A CA 2.440 54.512 52.037 0.058 0.000 0.627 167 A CB -0.685 18.335 19.000 0.034 0.000 0.818 167 A HN 0.536 nan 8.150 nan 0.000 0.445 168 S N -1.476 114.276 115.700 0.086 0.000 2.428 168 S HA -0.014 4.463 4.470 0.012 0.000 0.230 168 S C 1.578 176.258 174.600 0.134 0.000 1.014 168 S CA 1.056 59.309 58.200 0.088 0.000 0.957 168 S CB -0.389 62.861 63.200 0.083 0.000 0.784 168 S HN 0.612 nan 8.310 nan 0.000 0.499 169 F N 2.892 122.856 119.950 0.024 0.000 2.098 169 F HA 0.015 4.547 4.527 0.008 0.000 0.294 169 F C 2.242 178.056 175.800 0.023 0.000 1.107 169 F CA 1.208 59.229 58.000 0.035 0.000 1.234 169 F CB -0.306 38.714 39.000 0.032 0.000 1.002 169 F HN -0.009 nan 8.300 nan 0.000 0.472 170 E N 0.492 120.694 120.200 0.004 0.000 2.085 170 E HA -0.256 4.101 4.350 0.012 0.000 0.194 170 E C 2.343 178.871 176.600 -0.121 0.000 0.994 170 E CA 1.183 57.521 56.400 -0.104 0.000 0.801 170 E CB -0.628 29.080 29.700 0.013 0.000 0.743 170 E HN 0.434 nan 8.360 nan 0.000 0.453 171 R N 0.480 120.946 120.500 -0.056 0.000 2.189 171 R HA -0.040 4.307 4.340 0.012 0.000 0.223 171 R C 1.988 178.245 176.300 -0.072 0.000 1.092 171 R CA 1.075 57.146 56.100 -0.048 0.000 0.989 171 R CB -0.021 30.270 30.300 -0.015 0.000 0.876 171 R HN 0.109 nan 8.270 nan 0.000 0.457 172 A N 0.794 123.551 122.820 -0.105 0.000 2.016 172 A HA 0.018 4.345 4.320 0.012 0.000 0.217 172 A C 0.782 178.267 177.584 -0.165 0.000 1.162 172 A CA 0.486 52.459 52.037 -0.105 0.000 0.662 172 A CB -0.022 18.937 19.000 -0.068 0.000 0.812 172 A HN 0.218 nan 8.150 nan 0.000 0.450 173 K N 0.000 120.246 120.400 -0.256 0.000 2.780 173 K HA 0.000 4.327 4.320 0.012 0.000 0.191 173 K CA 0.000 56.141 56.287 -0.244 0.000 0.838 173 K CB 0.000 32.322 32.500 -0.296 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543