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 2poy_1_A DATA FIRST_RESID 18 DATA SEQUENCE GNPVVYFDIS IGQTPAGRIT MELFADKVPI TAENFRALCT GEKGMGQSGK DATA SEQUENCE PLCYTGSFFH RIIPQFMIQG GDFTRGDGTG GESIYGXKFR DENFVYTHDA DATA SEQUENCE PFLLSMANAG PNTNGSQFFI TTVPCPWLDG KHVVFGKVLE GMEVVKSIEK DATA SEQUENCE CGSQNGKPTK SVCITASGV 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 18 G C 0.000 174.924 174.900 0.041 0.000 0.946 18 G CA 0.000 45.119 45.100 0.031 0.000 0.502 19 N N 3.109 121.841 118.700 0.054 0.000 2.483 19 N HA 0.400 5.160 4.740 0.033 0.000 0.264 19 N C -2.402 173.133 175.510 0.043 0.000 1.197 19 N CA -0.636 52.455 53.050 0.068 0.000 0.927 19 N CB 1.148 39.700 38.487 0.108 0.000 1.065 19 N HN 0.158 nan 8.380 nan 0.000 0.461 20 P HA 0.107 nan 4.420 nan 0.000 0.269 20 P C -0.586 176.718 177.300 0.007 0.000 1.215 20 P CA -0.208 62.906 63.100 0.023 0.000 0.780 20 P CB 0.709 32.426 31.700 0.028 0.000 0.898 21 V N 2.779 122.697 119.914 0.006 0.000 2.487 21 V HA 0.433 4.574 4.120 0.033 0.000 0.298 21 V C 0.402 176.500 176.094 0.008 0.000 1.028 21 V CA -0.557 61.740 62.300 -0.006 0.000 0.860 21 V CB 1.799 33.624 31.823 0.003 0.000 0.991 21 V HN 0.485 nan 8.190 nan 0.000 0.427 22 V N 3.069 122.968 119.914 -0.024 0.000 3.155 22 V HA 0.869 5.009 4.120 0.033 0.000 0.313 22 V C -1.121 174.933 176.094 -0.067 0.000 1.162 22 V CA -0.935 61.327 62.300 -0.064 0.000 1.048 22 V CB 2.012 33.773 31.823 -0.104 0.000 1.092 22 V HN 0.910 nan 8.190 nan 0.000 0.447 23 Y N -0.793 119.414 120.300 -0.154 0.000 2.562 23 Y HA 0.893 5.460 4.550 0.029 0.000 0.345 23 Y C -1.873 173.964 175.900 -0.104 0.000 1.045 23 Y CA -1.966 56.041 58.100 -0.155 0.000 1.028 23 Y CB 1.741 40.175 38.460 -0.044 0.000 1.297 23 Y HN 0.512 nan 8.280 nan 0.000 0.463 24 F N 1.826 121.891 119.950 0.191 0.000 2.482 24 F HA 0.414 4.967 4.527 0.042 0.000 0.331 24 F C -0.516 175.446 175.800 0.269 0.000 1.115 24 F CA -1.533 56.572 58.000 0.176 0.000 0.955 24 F CB 1.550 40.659 39.000 0.183 0.000 1.136 24 F HN 0.499 nan 8.300 nan 0.000 0.452 25 D N 3.750 124.426 120.400 0.459 0.000 2.225 25 D HA 0.371 5.031 4.640 0.033 0.000 0.248 25 D C -0.152 176.266 176.300 0.196 0.000 1.096 25 D CA 0.079 54.238 54.000 0.265 0.000 0.863 25 D CB 1.688 42.611 40.800 0.204 0.000 1.156 25 D HN 0.110 nan 8.370 nan 0.000 0.450 26 I N 1.394 122.054 120.570 0.150 0.000 2.433 26 I HA 0.213 4.403 4.170 0.033 0.000 0.292 26 I C 0.230 176.392 176.117 0.074 0.000 1.001 26 I CA -0.516 60.855 61.300 0.119 0.000 1.119 26 I CB 1.537 39.611 38.000 0.123 0.000 1.289 26 I HN 0.063 nan 8.210 nan 0.000 0.438 27 S N 6.505 122.238 115.700 0.056 0.000 2.501 27 S HA 0.675 5.165 4.470 0.033 0.000 0.301 27 S C -0.169 174.477 174.600 0.076 0.000 1.096 27 S CA -0.517 57.716 58.200 0.056 0.000 1.063 27 S CB 1.785 65.013 63.200 0.047 0.000 1.042 27 S HN 0.341 nan 8.310 nan 0.000 0.494 28 I N 3.132 123.745 120.570 0.071 0.000 2.355 28 I HA 0.497 4.687 4.170 0.033 0.000 0.288 28 I C 0.998 177.163 176.117 0.080 0.000 0.999 28 I CA -0.194 61.154 61.300 0.081 0.000 1.163 28 I CB 0.686 38.720 38.000 0.057 0.000 1.316 28 I HN 0.911 nan 8.210 nan 0.000 0.454 29 G N 5.876 114.739 108.800 0.104 0.000 2.550 29 G HA2 -0.319 3.661 3.960 0.033 0.000 0.277 29 G HA3 -0.319 3.661 3.960 0.033 0.000 0.277 29 G C 0.473 175.429 174.900 0.093 0.000 1.190 29 G CA 0.570 45.726 45.100 0.093 0.000 0.971 29 G HN 0.809 nan 8.290 nan 0.000 0.559 30 Q N -0.342 119.500 119.800 0.070 0.000 2.280 30 Q HA 0.324 4.685 4.340 0.033 0.000 0.202 30 Q C 0.221 176.251 176.000 0.049 0.000 0.903 30 Q CA 0.992 56.831 55.803 0.061 0.000 0.948 30 Q CB 0.071 28.840 28.738 0.051 0.000 1.058 30 Q HN 0.412 nan 8.270 nan 0.000 0.493 31 T N 3.571 118.154 114.554 0.048 0.000 2.770 31 T HA 0.362 4.732 4.350 0.033 0.000 0.297 31 T C -2.618 172.105 174.700 0.038 0.000 0.997 31 T CA -1.705 60.418 62.100 0.038 0.000 0.949 31 T CB 1.462 70.350 68.868 0.034 0.000 0.941 31 T HN 0.079 nan 8.240 nan 0.000 0.457 32 P HA 0.153 nan 4.420 nan 0.000 0.261 32 P C 0.098 177.417 177.300 0.031 0.000 1.183 32 P CA 0.033 63.153 63.100 0.033 0.000 0.761 32 P CB 0.543 32.259 31.700 0.026 0.000 0.785 33 A N 3.305 126.147 122.820 0.036 0.000 2.063 33 A HA 0.560 4.900 4.320 0.033 0.000 0.211 33 A C 1.056 178.655 177.584 0.025 0.000 1.177 33 A CA 1.201 53.256 52.037 0.030 0.000 0.759 33 A CB -0.481 18.538 19.000 0.032 0.000 0.857 33 A HN 0.678 nan 8.150 nan 0.000 0.468 34 G N -1.041 107.779 108.800 0.033 0.000 2.270 34 G HA2 0.247 4.227 3.960 0.033 0.000 0.268 34 G HA3 0.247 4.227 3.960 0.033 0.000 0.268 34 G C -0.729 174.203 174.900 0.054 0.000 1.312 34 G CA -0.296 44.820 45.100 0.027 0.000 1.050 34 G HN 0.719 nan 8.290 nan 0.000 0.474 35 R N -0.506 120.020 120.500 0.044 0.000 2.621 35 R HA 0.735 5.095 4.340 0.033 0.000 0.292 35 R C -1.019 175.325 176.300 0.073 0.000 0.969 35 R CA -0.921 55.228 56.100 0.082 0.000 0.887 35 R CB 1.250 31.568 30.300 0.028 0.000 1.180 35 R HN 0.524 nan 8.270 nan 0.000 0.450 36 I N 3.130 123.780 120.570 0.134 0.000 2.321 36 I HA 0.261 4.451 4.170 0.033 0.000 0.291 36 I C -0.315 175.820 176.117 0.030 0.000 0.998 36 I CA -0.458 60.886 61.300 0.073 0.000 1.227 36 I CB 2.191 40.277 38.000 0.144 0.000 1.368 36 I HN 0.571 nan 8.210 nan 0.000 0.466 37 T N 7.648 122.188 114.554 -0.022 0.000 2.797 37 T HA 0.657 5.027 4.350 0.033 0.000 0.279 37 T C -0.335 174.308 174.700 -0.096 0.000 0.991 37 T CA -0.511 61.571 62.100 -0.030 0.000 0.979 37 T CB 1.132 69.988 68.868 -0.021 0.000 0.943 37 T HN 0.382 nan 8.240 nan 0.000 0.444 38 M N 2.416 121.938 119.600 -0.131 0.000 2.393 38 M HA 0.387 4.887 4.480 0.033 0.000 0.299 38 M C -0.299 175.890 176.300 -0.184 0.000 1.103 38 M CA -0.708 54.471 55.300 -0.203 0.000 0.910 38 M CB 2.635 35.053 32.600 -0.304 0.000 1.659 38 M HN 0.520 nan 8.290 nan 0.000 0.445 39 E N 3.542 123.613 120.200 -0.215 0.000 2.283 39 E HA 0.535 4.905 4.350 0.033 0.000 0.278 39 E C -1.664 174.708 176.600 -0.380 0.000 1.027 39 E CA -0.453 55.837 56.400 -0.183 0.000 0.843 39 E CB 0.958 30.621 29.700 -0.061 0.000 1.062 39 E HN 0.602 nan 8.360 nan 0.000 0.401 40 L N 4.241 125.321 121.223 -0.238 0.000 2.317 40 L HA 0.349 4.709 4.340 0.033 0.000 0.281 40 L C -0.482 176.341 176.870 -0.078 0.000 1.024 40 L CA -0.989 53.680 54.840 -0.284 0.000 0.810 40 L CB 0.936 42.967 42.059 -0.048 0.000 1.240 40 L HN 0.619 nan 8.230 nan 0.000 0.427 41 F N 1.892 121.813 119.950 -0.050 0.000 2.733 41 F HA 0.230 4.761 4.527 0.007 0.000 0.344 41 F C 1.478 177.321 175.800 0.072 0.000 1.179 41 F CA -0.680 57.303 58.000 -0.028 0.000 1.316 41 F CB -0.762 38.154 39.000 -0.141 0.000 1.577 41 F HN 0.603 nan 8.300 nan 0.000 0.591 42 A N 0.569 123.514 122.820 0.208 0.000 2.019 42 A HA -0.213 4.127 4.320 0.033 0.000 0.219 42 A C 2.273 179.941 177.584 0.140 0.000 1.164 42 A CA 1.736 53.864 52.037 0.151 0.000 0.644 42 A CB -0.500 18.561 19.000 0.101 0.000 0.805 42 A HN 0.528 nan 8.150 nan 0.000 0.449 43 D N -0.160 120.328 120.400 0.147 0.000 2.149 43 D HA -0.197 4.463 4.640 0.033 0.000 0.198 43 D C 1.345 177.714 176.300 0.115 0.000 0.990 43 D CA 1.511 55.578 54.000 0.111 0.000 0.839 43 D CB -0.238 40.618 40.800 0.092 0.000 0.948 43 D HN 0.337 nan 8.370 nan 0.000 0.460 44 K N -0.384 120.126 120.400 0.184 0.000 2.370 44 K HA 0.181 4.521 4.320 0.033 0.000 0.194 44 K C 0.539 177.240 176.600 0.169 0.000 1.070 44 K CA 0.020 56.403 56.287 0.160 0.000 0.998 44 K CB 1.554 34.161 32.500 0.178 0.000 0.911 44 K HN 0.120 nan 8.250 nan 0.000 0.533 45 V N 4.256 124.306 119.914 0.227 0.000 2.468 45 V HA 0.160 4.300 4.120 0.033 0.000 0.256 45 V C -2.183 174.001 176.094 0.149 0.000 0.998 45 V CA -1.546 60.871 62.300 0.195 0.000 1.114 45 V CB 1.289 33.283 31.823 0.287 0.000 1.378 45 V HN -0.080 nan 8.190 nan 0.000 0.573 46 P HA -0.107 nan 4.420 nan 0.000 0.217 46 P C 1.698 179.034 177.300 0.060 0.000 1.150 46 P CA 1.353 64.500 63.100 0.078 0.000 0.832 46 P CB 0.619 32.350 31.700 0.052 0.000 0.787 47 I N -0.287 120.306 120.570 0.038 0.000 2.252 47 I HA -0.175 4.015 4.170 0.033 0.000 0.245 47 I C 2.270 178.410 176.117 0.038 0.000 1.102 47 I CA 1.711 63.009 61.300 -0.003 0.000 1.385 47 I CB -1.153 36.785 38.000 -0.103 0.000 1.064 47 I HN -0.013 nan 8.210 nan 0.000 0.414 48 T N 0.711 115.327 114.554 0.104 0.000 2.812 48 T HA -0.051 4.319 4.350 0.033 0.000 0.264 48 T C 2.085 176.743 174.700 -0.069 0.000 1.042 48 T CA 1.255 63.412 62.100 0.095 0.000 1.140 48 T CB -0.262 68.665 68.868 0.098 0.000 0.870 48 T HN 0.435 nan 8.240 nan 0.000 0.445 49 A N 1.626 124.473 122.820 0.045 0.000 1.902 49 A HA -0.107 4.233 4.320 0.033 0.000 0.217 49 A C 2.223 179.859 177.584 0.086 0.000 1.181 49 A CA 1.917 54.018 52.037 0.107 0.000 0.623 49 A CB -0.579 18.503 19.000 0.137 0.000 0.818 49 A HN 0.458 nan 8.150 nan 0.000 0.443 50 E N 0.725 120.955 120.200 0.049 0.000 2.110 50 E HA -0.213 4.158 4.350 0.033 0.000 0.193 50 E C 1.789 178.349 176.600 -0.067 0.000 0.988 50 E CA 1.669 58.076 56.400 0.012 0.000 0.804 50 E CB -0.446 29.271 29.700 0.030 0.000 0.745 50 E HN 0.618 nan 8.360 nan 0.000 0.458 51 N N -0.819 117.809 118.700 -0.120 0.000 2.104 51 N HA -0.183 4.577 4.740 0.033 0.000 0.190 51 N C 1.595 177.042 175.510 -0.106 0.000 1.024 51 N CA 1.566 54.449 53.050 -0.278 0.000 0.853 51 N CB -0.481 37.822 38.487 -0.306 0.000 1.008 51 N HN 0.280 nan 8.380 nan 0.000 0.424 52 F N 1.036 120.911 119.950 -0.125 0.000 2.128 52 F HA 0.124 4.668 4.527 0.029 0.000 0.295 52 F C 2.588 178.383 175.800 -0.008 0.000 1.100 52 F CA 0.956 58.961 58.000 0.008 0.000 1.260 52 F CB -0.335 38.699 39.000 0.058 0.000 1.009 52 F HN -0.030 nan 8.300 nan 0.000 0.476 53 R N 0.475 121.063 120.500 0.147 0.000 2.094 53 R HA -0.220 4.141 4.340 0.033 0.000 0.239 53 R C 2.273 178.496 176.300 -0.128 0.000 1.137 53 R CA 1.654 57.763 56.100 0.015 0.000 0.943 53 R CB -0.784 29.531 30.300 0.025 0.000 0.850 53 R HN 0.378 nan 8.270 nan 0.000 0.433 54 A N 0.718 123.441 122.820 -0.162 0.000 1.969 54 A HA -0.083 4.257 4.320 0.033 0.000 0.218 54 A C 2.174 179.564 177.584 -0.322 0.000 1.169 54 A CA 1.002 52.907 52.037 -0.220 0.000 0.635 54 A CB -0.328 18.537 19.000 -0.226 0.000 0.810 54 A HN 0.354 nan 8.150 nan 0.000 0.445 55 L N -1.198 119.765 121.223 -0.434 0.000 2.240 55 L HA -0.151 4.209 4.340 0.033 0.000 0.211 55 L C 2.462 178.933 176.870 -0.664 0.000 1.106 55 L CA 0.527 54.928 54.840 -0.731 0.000 0.793 55 L CB -0.488 40.892 42.059 -1.131 0.000 0.927 55 L HN 0.467 nan 8.230 nan 0.000 0.446 56 C N -0.413 118.646 119.300 -0.403 0.000 2.446 56 C HA -0.137 4.343 4.460 0.033 0.000 0.277 56 C C 3.076 177.923 174.990 -0.238 0.000 1.275 56 C CA 1.542 60.431 59.018 -0.216 0.000 1.727 56 C CB -0.855 26.743 27.740 -0.238 0.000 2.010 56 C HN 0.651 nan 8.230 nan 0.000 0.486 57 T N -2.253 112.163 114.554 -0.230 0.000 2.942 57 T HA 0.217 4.587 4.350 0.033 0.000 0.265 57 T C 1.655 176.244 174.700 -0.186 0.000 1.062 57 T CA 1.664 63.656 62.100 -0.180 0.000 1.139 57 T CB -0.428 68.359 68.868 -0.136 0.000 0.883 57 T HN 1.017 nan 8.240 nan 0.000 0.468 58 G N 2.165 110.818 108.800 -0.245 0.000 2.148 58 G HA2 -0.337 3.644 3.960 0.033 0.000 0.254 58 G HA3 -0.337 3.644 3.960 0.033 0.000 0.254 58 G C 0.656 175.441 174.900 -0.192 0.000 0.981 58 G CA 0.650 45.598 45.100 -0.253 0.000 0.670 58 G HN 0.812 nan 8.290 nan 0.000 0.528 59 E N -0.063 120.036 120.200 -0.167 0.000 2.333 59 E HA -0.073 4.297 4.350 0.033 0.000 0.198 59 E C 1.726 178.254 176.600 -0.120 0.000 1.007 59 E CA 0.958 57.284 56.400 -0.124 0.000 0.845 59 E CB -0.115 29.523 29.700 -0.104 0.000 0.766 59 E HN 0.333 nan 8.360 nan 0.000 0.507 60 K N 0.931 121.241 120.400 -0.149 0.000 2.459 60 K HA 0.122 4.462 4.320 0.033 0.000 0.193 60 K C 1.229 177.761 176.600 -0.113 0.000 1.030 60 K CA 0.750 56.958 56.287 -0.131 0.000 1.026 60 K CB 0.150 32.556 32.500 -0.157 0.000 0.809 60 K HN 0.335 nan 8.250 nan 0.000 0.504 61 G N 1.910 110.636 108.800 -0.123 0.000 2.527 61 G HA2 -0.301 3.679 3.960 0.033 0.000 0.268 61 G HA3 -0.301 3.679 3.960 0.033 0.000 0.268 61 G C -0.096 174.745 174.900 -0.098 0.000 1.175 61 G CA -0.162 44.878 45.100 -0.101 0.000 0.962 61 G HN 0.089 nan 8.290 nan 0.000 0.560 62 M N 2.172 121.734 119.600 -0.063 0.000 2.217 62 M HA 0.485 4.985 4.480 0.033 0.000 0.354 62 M C 1.188 177.472 176.300 -0.026 0.000 1.225 62 M CA 0.514 55.789 55.300 -0.041 0.000 1.137 62 M CB -0.033 32.553 32.600 -0.024 0.000 1.576 62 M HN 1.065 nan 8.290 nan 0.000 0.461 63 G N 1.610 110.412 108.800 0.003 0.000 2.531 63 G HA2 0.332 4.312 3.960 0.033 0.000 0.313 63 G HA3 0.332 4.312 3.960 0.033 0.000 0.313 63 G C 0.339 175.260 174.900 0.035 0.000 1.238 63 G CA -0.362 44.756 45.100 0.031 0.000 0.994 63 G HN 0.763 nan 8.290 nan 0.000 0.493 64 Q N -0.689 119.135 119.800 0.039 0.000 2.364 64 Q HA -0.104 4.256 4.340 0.033 0.000 0.207 64 Q C 2.530 178.549 176.000 0.031 0.000 0.970 64 Q CA 1.418 57.240 55.803 0.031 0.000 0.888 64 Q CB 0.032 28.789 28.738 0.033 0.000 0.951 64 Q HN 0.580 nan 8.270 nan 0.000 0.469 65 S N -1.402 114.325 115.700 0.044 0.000 2.603 65 S HA 0.163 4.654 4.470 0.033 0.000 0.220 65 S C 1.386 176.009 174.600 0.038 0.000 0.967 65 S CA 0.334 58.555 58.200 0.035 0.000 0.920 65 S CB 0.447 63.666 63.200 0.032 0.000 0.773 65 S HN 0.472 nan 8.310 nan 0.000 0.529 66 G N 0.541 109.365 108.800 0.040 0.000 2.136 66 G HA2 -0.237 3.743 3.960 0.033 0.000 0.242 66 G HA3 -0.237 3.743 3.960 0.033 0.000 0.242 66 G C -0.150 174.775 174.900 0.041 0.000 0.989 66 G CA 0.332 45.451 45.100 0.032 0.000 0.682 66 G HN 0.616 nan 8.290 nan 0.000 0.522 67 K N -0.003 120.438 120.400 0.069 0.000 2.395 67 K HA 0.578 4.918 4.320 0.033 0.000 0.247 67 K C -2.765 173.865 176.600 0.050 0.000 0.973 67 K CA -2.420 53.916 56.287 0.082 0.000 0.828 67 K CB 2.290 34.885 32.500 0.158 0.000 1.272 67 K HN -0.098 nan 8.250 nan 0.000 0.439 68 P HA 0.014 nan 4.420 nan 0.000 0.265 68 P C -0.716 176.397 177.300 -0.310 0.000 1.193 68 P CA 0.046 63.064 63.100 -0.136 0.000 0.765 68 P CB 0.367 31.974 31.700 -0.156 0.000 0.823 69 L N 3.701 124.721 121.223 -0.338 0.000 2.382 69 L HA 0.212 4.572 4.340 0.033 0.000 0.259 69 L C 0.254 176.653 176.870 -0.785 0.000 1.291 69 L CA 0.196 54.707 54.840 -0.549 0.000 1.176 69 L CB -0.504 41.389 42.059 -0.277 0.000 1.373 69 L HN 0.451 nan 8.230 nan 0.000 0.426 70 C N 0.444 119.023 119.300 -1.202 0.000 3.181 70 C HA 0.277 4.757 4.460 0.033 0.000 0.362 70 C C 0.878 175.395 174.990 -0.788 0.000 1.125 70 C CA -0.634 57.892 59.018 -0.820 0.000 1.265 70 C CB 1.239 28.708 27.740 -0.451 0.000 1.632 70 C HN 0.649 nan 8.230 nan 0.000 0.525 71 Y N 1.887 121.940 120.300 -0.413 0.000 2.457 71 Y HA 0.091 4.659 4.550 0.030 0.000 0.292 71 Y C 1.962 177.717 175.900 -0.241 0.000 1.125 71 Y CA 0.911 58.853 58.100 -0.263 0.000 1.254 71 Y CB -0.480 37.830 38.460 -0.251 0.000 1.012 71 Y HN 0.661 nan 8.280 nan 0.000 0.555 72 T N 0.356 114.859 114.554 -0.085 0.000 2.871 72 T HA 0.301 4.671 4.350 0.033 0.000 0.296 72 T C 1.272 175.916 174.700 -0.094 0.000 0.998 72 T CA 1.333 63.381 62.100 -0.087 0.000 1.162 72 T CB 0.011 68.832 68.868 -0.078 0.000 0.947 72 T HN 0.664 nan 8.240 nan 0.000 0.536 73 G N 2.923 111.643 108.800 -0.133 0.000 2.195 73 G HA2 -0.281 3.699 3.960 0.033 0.000 0.246 73 G HA3 -0.281 3.699 3.960 0.033 0.000 0.246 73 G C 0.430 175.199 174.900 -0.219 0.000 0.984 73 G CA 0.245 45.255 45.100 -0.150 0.000 0.633 73 G HN 1.151 nan 8.290 nan 0.000 0.525 74 S N -0.375 115.221 115.700 -0.174 0.000 2.693 74 S HA 0.849 5.339 4.470 0.033 0.000 0.276 74 S C -0.249 174.143 174.600 -0.347 0.000 1.192 74 S CA -0.598 57.566 58.200 -0.060 0.000 0.994 74 S CB 1.653 64.938 63.200 0.141 0.000 1.012 74 S HN 0.494 nan 8.310 nan 0.000 0.550 75 F N -0.767 119.160 119.950 -0.038 0.000 2.579 75 F HA 0.516 5.064 4.527 0.035 0.000 0.324 75 F C -0.402 175.310 175.800 -0.146 0.000 1.058 75 F CA -1.339 56.648 58.000 -0.020 0.000 0.944 75 F CB 1.140 40.174 39.000 0.057 0.000 1.245 75 F HN 0.506 nan 8.300 nan 0.000 0.477 76 F N 2.791 122.824 119.950 0.138 0.000 2.494 76 F HA 0.109 4.655 4.527 0.031 0.000 0.351 76 F C 1.812 177.620 175.800 0.013 0.000 1.205 76 F CA -0.025 57.968 58.000 -0.012 0.000 1.125 76 F CB -0.012 38.964 39.000 -0.040 0.000 1.268 76 F HN 0.513 nan 8.300 nan 0.000 0.593 77 H N 2.144 121.266 119.070 0.087 0.000 2.551 77 H HA 0.164 4.739 4.556 0.033 0.000 0.266 77 H C 0.428 175.780 175.328 0.040 0.000 0.964 77 H CA 0.068 56.149 56.048 0.055 0.000 1.180 77 H CB 0.370 30.136 29.762 0.006 0.000 1.408 77 H HN 0.496 nan 8.280 nan 0.000 0.563 78 R N 0.875 121.146 120.500 -0.381 0.000 2.510 78 R HA 0.509 4.869 4.340 0.033 0.000 0.294 78 R C -1.926 174.291 176.300 -0.139 0.000 1.056 78 R CA -0.454 55.525 56.100 -0.202 0.000 0.918 78 R CB 1.260 31.421 30.300 -0.232 0.000 1.187 78 R HN 0.126 nan 8.270 nan 0.000 0.437 79 I N 6.356 126.898 120.570 -0.045 0.000 2.478 79 I HA 0.399 4.589 4.170 0.033 0.000 0.287 79 I C -0.647 175.471 176.117 0.002 0.000 1.042 79 I CA -0.755 60.528 61.300 -0.029 0.000 1.067 79 I CB 2.240 40.240 38.000 -0.001 0.000 1.233 79 I HN 0.521 nan 8.210 nan 0.000 0.431 80 I N 7.816 128.392 120.570 0.009 0.000 2.411 80 I HA 0.354 4.544 4.170 0.033 0.000 0.284 80 I C -2.415 173.767 176.117 0.110 0.000 1.012 80 I CA -2.034 59.326 61.300 0.099 0.000 1.119 80 I CB 1.880 40.033 38.000 0.256 0.000 1.261 80 I HN 0.189 nan 8.210 nan 0.000 0.448 81 P HA 0.059 nan 4.420 nan 0.000 0.267 81 P C -0.457 176.909 177.300 0.110 0.000 1.200 81 P CA 0.091 63.234 63.100 0.073 0.000 0.772 81 P CB 0.410 32.139 31.700 0.048 0.000 0.855 82 Q N -0.728 119.131 119.800 0.099 0.000 2.481 82 Q HA -0.236 4.124 4.340 0.033 0.000 0.272 82 Q C -0.080 176.066 176.000 0.244 0.000 1.157 82 Q CA 0.962 56.838 55.803 0.121 0.000 0.935 82 Q CB -1.970 26.817 28.738 0.081 0.000 1.338 82 Q HN 0.563 nan 8.270 nan 0.000 0.494 83 F N -1.262 118.711 119.950 0.038 0.000 1.835 83 F HA 0.582 5.130 4.527 0.034 0.000 0.231 83 F C -0.481 175.351 175.800 0.053 0.000 1.216 83 F CA 1.015 59.060 58.000 0.076 0.000 1.310 83 F CB 0.291 39.332 39.000 0.068 0.000 1.827 83 F HN 0.078 nan 8.300 nan 0.000 0.352 84 M N 1.402 120.857 119.600 -0.241 0.000 2.956 84 M HA 0.453 4.953 4.480 0.033 0.000 0.272 84 M C -1.927 174.238 176.300 -0.225 0.000 1.132 84 M CA -0.973 54.130 55.300 -0.328 0.000 0.805 84 M CB 1.629 33.863 32.600 -0.611 0.000 1.639 84 M HN 0.247 nan 8.290 nan 0.000 0.520 85 I N -0.745 119.773 120.570 -0.088 0.000 2.433 85 I HA 0.814 5.004 4.170 0.033 0.000 0.292 85 I C -1.270 174.916 176.117 0.115 0.000 1.001 85 I CA -0.498 60.788 61.300 -0.023 0.000 1.119 85 I CB 2.013 39.937 38.000 -0.126 0.000 1.289 85 I HN 0.957 nan 8.210 nan 0.000 0.438 86 Q N 4.569 124.388 119.800 0.033 0.000 2.340 86 Q HA 0.776 5.136 4.340 0.033 0.000 0.268 86 Q C -0.975 174.744 176.000 -0.467 0.000 1.031 86 Q CA -0.647 55.036 55.803 -0.200 0.000 0.804 86 Q CB 2.337 30.883 28.738 -0.321 0.000 1.286 86 Q HN 1.083 nan 8.270 nan 0.000 0.448 87 G N 0.056 108.275 108.800 -0.970 0.000 2.870 87 G HA2 0.615 4.595 3.960 0.033 0.000 0.299 87 G HA3 0.615 4.595 3.960 0.033 0.000 0.299 87 G C 0.142 174.589 174.900 -0.755 0.000 1.324 87 G CA -0.252 44.211 45.100 -1.062 0.000 0.808 87 G HN 1.156 nan 8.290 nan 0.000 0.535 88 G N -0.764 107.865 108.800 -0.286 0.000 2.176 88 G HA2 -0.196 3.784 3.960 0.033 0.000 0.232 88 G HA3 -0.196 3.784 3.960 0.033 0.000 0.232 88 G C 0.107 175.205 174.900 0.329 0.000 0.986 88 G CA 0.631 45.932 45.100 0.335 0.000 0.643 88 G HN 0.909 nan 8.290 nan 0.000 0.522 89 D N 0.917 121.394 120.400 0.127 0.000 2.517 89 D HA 0.433 5.093 4.640 0.033 0.000 0.220 89 D C 1.414 177.705 176.300 -0.015 0.000 1.158 89 D CA -0.953 53.015 54.000 -0.054 0.000 0.992 89 D CB -0.800 39.882 40.800 -0.196 0.000 1.058 89 D HN 0.359 nan 8.370 nan 0.000 0.516 90 F N 0.677 120.681 119.950 0.091 0.000 2.797 90 F HA 0.176 4.723 4.527 0.033 0.000 0.302 90 F C 1.685 177.505 175.800 0.033 0.000 1.130 90 F CA 0.216 58.256 58.000 0.067 0.000 1.387 90 F CB -0.464 38.569 39.000 0.054 0.000 1.107 90 F HN 0.140 nan 8.300 nan 0.000 0.577 91 T N -2.972 111.444 114.554 -0.229 0.000 3.042 91 T HA 0.257 4.627 4.350 0.033 0.000 0.245 91 T C 1.757 176.417 174.700 -0.066 0.000 1.029 91 T CA -0.002 62.029 62.100 -0.116 0.000 1.120 91 T CB 0.051 68.788 68.868 -0.219 0.000 0.917 91 T HN 0.238 nan 8.240 nan 0.000 0.467 92 R N 0.378 120.816 120.500 -0.103 0.000 2.435 92 R HA 0.372 4.732 4.340 0.033 0.000 0.221 92 R C 1.771 178.016 176.300 -0.092 0.000 0.885 92 R CA 0.685 56.732 56.100 -0.087 0.000 1.018 92 R CB 0.286 30.521 30.300 -0.108 0.000 1.259 92 R HN 0.548 nan 8.270 nan 0.000 0.597 93 G N 3.089 111.827 108.800 -0.104 0.000 2.168 93 G HA2 -0.286 3.694 3.960 0.033 0.000 0.257 93 G HA3 -0.286 3.694 3.960 0.033 0.000 0.257 93 G C 0.109 174.885 174.900 -0.206 0.000 0.997 93 G CA 1.087 46.138 45.100 -0.081 0.000 0.708 93 G HN 0.516 nan 8.290 nan 0.000 0.520 94 D N -2.612 117.574 120.400 -0.357 0.000 2.516 94 D HA 0.402 5.062 4.640 0.033 0.000 0.241 94 D C 1.579 177.568 176.300 -0.518 0.000 1.246 94 D CA 1.020 54.801 54.000 -0.364 0.000 0.808 94 D CB -0.402 40.303 40.800 -0.158 0.000 1.147 94 D HN 1.473 nan 8.370 nan 0.000 0.527 95 G N 0.501 108.856 108.800 -0.741 0.000 2.232 95 G HA2 -0.326 3.654 3.960 0.033 0.000 0.226 95 G HA3 -0.326 3.654 3.960 0.033 0.000 0.226 95 G C 1.215 176.024 174.900 -0.151 0.000 0.996 95 G CA 0.686 45.563 45.100 -0.371 0.000 0.626 95 G HN 0.674 nan 8.290 nan 0.000 0.509 96 T N -1.012 113.450 114.554 -0.152 0.000 3.113 96 T HA 0.537 4.907 4.350 0.033 0.000 0.256 96 T C 1.409 176.053 174.700 -0.092 0.000 1.131 96 T CA 1.400 63.447 62.100 -0.089 0.000 1.074 96 T CB 0.606 69.431 68.868 -0.072 0.000 0.944 96 T HN 1.443 nan 8.240 nan 0.000 0.516 97 G N -0.377 108.343 108.800 -0.134 0.000 3.252 97 G HA2 0.658 4.638 3.960 0.033 0.000 0.181 97 G HA3 0.658 4.638 3.960 0.033 0.000 0.181 97 G C 0.135 174.923 174.900 -0.187 0.000 1.187 97 G CA -0.464 44.546 45.100 -0.149 0.000 0.886 97 G HN 1.109 nan 8.290 nan 0.000 0.615 98 G N -1.150 107.449 108.800 -0.334 0.000 2.663 98 G HA2 0.472 4.452 3.960 0.033 0.000 0.686 98 G HA3 0.472 4.452 3.960 0.033 0.000 0.686 98 G C -0.606 174.104 174.900 -0.316 0.000 1.246 98 G CA 0.321 45.133 45.100 -0.480 0.000 0.795 98 G HN 1.629 nan 8.290 nan 0.000 0.627 99 E N -1.134 118.886 120.200 -0.299 0.000 2.378 99 E HA 0.649 5.019 4.350 0.033 0.000 0.283 99 E C -0.006 176.683 176.600 0.148 0.000 0.979 99 E CA -0.434 55.958 56.400 -0.014 0.000 0.795 99 E CB 1.097 30.795 29.700 -0.002 0.000 1.221 99 E HN 1.546 nan 8.360 nan 0.000 0.428 100 S N 1.870 117.679 115.700 0.182 0.000 2.624 100 S HA 0.223 4.713 4.470 0.033 0.000 0.263 100 S C 1.483 176.045 174.600 -0.062 0.000 1.287 100 S CA -0.328 57.952 58.200 0.134 0.000 0.990 100 S CB 0.290 63.700 63.200 0.350 0.000 0.950 100 S HN 0.822 nan 8.310 nan 0.000 0.561 101 I N -1.949 118.404 120.570 -0.360 0.000 2.916 101 I HA -0.016 4.174 4.170 0.033 0.000 0.267 101 I C 0.985 176.901 176.117 -0.334 0.000 1.263 101 I CA 0.961 62.018 61.300 -0.404 0.000 1.471 101 I CB -0.605 37.063 38.000 -0.553 0.000 1.089 101 I HN 0.589 nan 8.210 nan 0.000 0.468 102 Y N 2.422 122.683 120.300 -0.066 0.000 2.500 102 Y HA 0.510 5.078 4.550 0.029 0.000 0.270 102 Y C 1.592 177.499 175.900 0.013 0.000 1.134 102 Y CA -0.109 57.957 58.100 -0.056 0.000 1.293 102 Y CB -0.593 37.799 38.460 -0.114 0.000 1.063 102 Y HN 0.384 nan 8.280 nan 0.000 0.534 106 F N -1.052 118.958 119.950 0.100 0.000 2.620 106 F HA 0.653 5.200 4.527 0.033 0.000 0.320 106 F C -0.292 175.524 175.800 0.027 0.000 1.069 106 F CA -1.363 56.669 58.000 0.053 0.000 0.953 106 F CB 1.162 40.196 39.000 0.055 0.000 1.322 106 F HN 0.457 nan 8.300 nan 0.000 0.479 107 R N 0.821 121.383 120.500 0.104 0.000 2.694 107 R HA 0.130 4.491 4.340 0.033 0.000 0.268 107 R C -0.867 175.388 176.300 -0.074 0.000 1.061 107 R CA -0.494 55.605 56.100 -0.003 0.000 1.133 107 R CB 0.184 30.501 30.300 0.028 0.000 1.020 107 R HN 0.591 nan 8.270 nan 0.000 0.475 108 D N 2.457 122.796 120.400 -0.101 0.000 2.389 108 D HA -0.072 4.588 4.640 0.033 0.000 0.263 108 D C 0.857 177.031 176.300 -0.210 0.000 1.255 108 D CA 0.542 54.429 54.000 -0.188 0.000 0.914 108 D CB 0.915 41.640 40.800 -0.126 0.000 1.116 108 D HN 0.567 nan 8.370 nan 0.000 0.502 109 E N 2.576 122.677 120.200 -0.165 0.000 2.028 109 E HA -0.200 4.170 4.350 0.033 0.000 0.191 109 E C 0.193 176.684 176.600 -0.182 0.000 0.988 109 E CA 0.990 57.334 56.400 -0.092 0.000 0.799 109 E CB 0.332 30.037 29.700 0.008 0.000 0.755 109 E HN 0.638 nan 8.360 nan 0.000 0.447 110 N N -2.740 115.763 118.700 -0.327 0.000 3.116 110 N HA 0.114 4.874 4.740 0.033 0.000 0.244 110 N C -1.496 173.657 175.510 -0.595 0.000 1.485 110 N CA -0.673 52.167 53.050 -0.351 0.000 0.884 110 N CB 0.091 38.510 38.487 -0.113 0.000 1.415 110 N HN -0.066 nan 8.380 nan 0.000 0.524 111 F N 0.281 120.268 119.950 0.061 0.000 2.831 111 F HA 0.421 4.970 4.527 0.036 0.000 0.355 111 F C 1.120 176.934 175.800 0.023 0.000 1.341 111 F CA -0.761 57.282 58.000 0.073 0.000 1.201 111 F CB 0.382 39.429 39.000 0.079 0.000 1.058 111 F HN 0.341 nan 8.300 nan 0.000 0.514 112 V N -0.670 119.272 119.914 0.046 0.000 2.295 112 V HA -0.245 3.895 4.120 0.033 0.000 0.246 112 V C 0.599 176.558 176.094 -0.225 0.000 1.049 112 V CA 1.573 63.781 62.300 -0.152 0.000 1.024 112 V CB -0.514 31.118 31.823 -0.318 0.000 0.648 112 V HN 0.215 nan 8.190 nan 0.000 0.447 113 Y N 0.472 120.814 120.300 0.070 0.000 2.320 113 Y HA 0.489 5.054 4.550 0.025 0.000 0.324 113 Y C 0.761 176.676 175.900 0.026 0.000 1.190 113 Y CA -0.599 57.520 58.100 0.032 0.000 1.215 113 Y CB 1.044 39.535 38.460 0.052 0.000 1.221 113 Y HN 0.144 nan 8.280 nan 0.000 0.486 114 T N -2.466 112.190 114.554 0.171 0.000 2.949 114 T HA 0.372 4.742 4.350 0.033 0.000 0.287 114 T C -0.760 173.949 174.700 0.014 0.000 1.034 114 T CA -0.979 61.185 62.100 0.107 0.000 1.018 114 T CB 0.819 69.759 68.868 0.120 0.000 1.135 114 T HN 0.585 nan 8.240 nan 0.000 0.532 115 H N 1.124 120.227 119.070 0.055 0.000 2.588 115 H HA 0.277 4.855 4.556 0.037 0.000 0.223 115 H C 0.305 175.618 175.328 -0.024 0.000 1.804 115 H CA -0.549 55.498 56.048 -0.001 0.000 1.269 115 H CB -0.189 29.542 29.762 -0.051 0.000 1.670 115 H HN 0.659 nan 8.280 nan 0.000 0.539 116 D N -0.359 120.091 120.400 0.083 0.000 2.363 116 D HA 0.271 4.931 4.640 0.033 0.000 0.214 116 D C 0.387 176.714 176.300 0.044 0.000 1.093 116 D CA -0.253 53.784 54.000 0.063 0.000 0.837 116 D CB 0.394 41.233 40.800 0.064 0.000 0.948 116 D HN 0.333 nan 8.370 nan 0.000 0.507 117 A N 0.466 123.304 122.820 0.030 0.000 2.604 117 A HA 0.611 4.951 4.320 0.033 0.000 0.295 117 A C -3.015 174.542 177.584 -0.045 0.000 1.067 117 A CA -1.336 50.708 52.037 0.011 0.000 0.683 117 A CB 1.505 20.528 19.000 0.039 0.000 1.281 117 A HN -0.072 nan 8.150 nan 0.000 0.407 118 P HA 0.474 nan 4.420 nan 0.000 0.272 118 P C -0.293 176.829 177.300 -0.297 0.000 1.240 118 P CA 0.437 63.302 63.100 -0.392 0.000 0.791 118 P CB -0.024 31.228 31.700 -0.747 0.000 0.978 119 F N -4.300 115.638 119.950 -0.019 0.000 3.018 119 F HA -0.204 4.342 4.527 0.032 0.000 0.287 119 F C 0.225 175.950 175.800 -0.125 0.000 0.813 119 F CA 0.283 58.247 58.000 -0.060 0.000 1.209 119 F CB -2.525 36.444 39.000 -0.050 0.000 1.321 119 F HN 0.118 nan 8.300 nan 0.000 0.477 120 L N 0.810 121.997 121.223 -0.061 0.000 2.343 120 L HA 0.574 4.934 4.340 0.033 0.000 0.275 120 L C 0.457 177.107 176.870 -0.367 0.000 1.056 120 L CA -0.854 53.860 54.840 -0.210 0.000 0.804 120 L CB 1.409 43.353 42.059 -0.192 0.000 1.203 120 L HN 0.027 nan 8.230 nan 0.000 0.440 121 L N 1.755 122.588 121.223 -0.650 0.000 2.289 121 L HA 0.482 4.842 4.340 0.033 0.000 0.285 121 L C -0.019 176.209 176.870 -1.069 0.000 1.049 121 L CA 0.150 54.434 54.840 -0.927 0.000 0.804 121 L CB 1.715 42.871 42.059 -1.505 0.000 1.195 121 L HN 0.588 nan 8.230 nan 0.000 0.428 122 S N 3.527 118.746 115.700 -0.802 0.000 2.564 122 S HA 0.607 5.097 4.470 0.033 0.000 0.274 122 S C -0.685 173.973 174.600 0.096 0.000 1.124 122 S CA -0.860 57.082 58.200 -0.430 0.000 0.869 122 S CB 1.438 64.188 63.200 -0.751 0.000 1.105 122 S HN 0.381 nan 8.310 nan 0.000 0.472 123 M N 3.349 123.252 119.600 0.505 0.000 2.188 123 M HA 0.372 4.872 4.480 0.033 0.000 0.354 123 M C 0.637 177.402 176.300 0.775 0.000 1.342 123 M CA -0.266 55.371 55.300 0.562 0.000 1.117 123 M CB 0.157 32.948 32.600 0.318 0.000 1.670 123 M HN 0.802 nan 8.290 nan 0.000 0.466 124 A N 4.815 128.047 122.820 0.686 0.000 2.366 124 A HA 0.547 4.887 4.320 0.033 0.000 0.249 124 A C 0.279 178.108 177.584 0.407 0.000 1.084 124 A CA -0.244 52.122 52.037 0.548 0.000 0.794 124 A CB 0.160 19.366 19.000 0.342 0.000 1.034 124 A HN 0.978 nan 8.150 nan 0.000 0.491 125 N N -1.938 116.970 118.700 0.348 0.000 3.364 125 N HA 0.602 5.362 4.740 0.033 0.000 0.294 125 N C -0.796 174.795 175.510 0.135 0.000 1.562 125 N CA -0.084 53.068 53.050 0.171 0.000 0.862 125 N CB 1.152 39.680 38.487 0.069 0.000 1.691 125 N HN 0.775 nan 8.380 nan 0.000 0.572 126 A N -1.001 121.863 122.820 0.073 0.000 2.812 126 A HA 0.807 5.147 4.320 0.033 0.000 0.294 126 A C 0.629 178.237 177.584 0.040 0.000 1.014 126 A CA 0.180 52.253 52.037 0.061 0.000 1.024 126 A CB -1.234 17.793 19.000 0.045 0.000 1.162 126 A HN 1.673 nan 8.150 nan 0.000 0.511 127 G N -0.074 108.744 108.800 0.030 0.000 2.434 127 G HA2 0.112 4.092 3.960 0.033 0.000 0.671 127 G HA3 0.112 4.092 3.960 0.033 0.000 0.671 127 G C -3.382 171.517 174.900 -0.002 0.000 1.280 127 G CA -0.842 44.265 45.100 0.011 0.000 0.975 127 G HN 0.131 nan 8.290 nan 0.000 0.510 128 P HA 0.163 nan 4.420 nan 0.000 0.262 128 P C 0.183 177.494 177.300 0.017 0.000 1.182 128 P CA 0.692 63.810 63.100 0.030 0.000 0.761 128 P CB 0.106 31.829 31.700 0.037 0.000 0.795 129 N N 0.478 119.184 118.700 0.010 0.000 2.738 129 N HA -0.142 4.618 4.740 0.033 0.000 0.249 129 N C -0.069 175.416 175.510 -0.042 0.000 1.047 129 N CA 1.551 54.587 53.050 -0.024 0.000 0.707 129 N CB -1.996 36.496 38.487 0.007 0.000 0.937 129 N HN 0.586 nan 8.380 nan 0.000 0.545 130 T N -4.122 110.391 114.554 -0.068 0.000 3.393 130 T HA 0.136 4.506 4.350 0.033 0.000 0.298 130 T C 0.202 174.840 174.700 -0.103 0.000 1.004 130 T CA -0.631 61.437 62.100 -0.053 0.000 0.956 130 T CB 0.360 69.224 68.868 -0.006 0.000 1.182 130 T HN 0.060 nan 8.240 nan 0.000 0.497 131 N N 1.523 120.043 118.700 -0.300 0.000 2.458 131 N HA 0.336 5.096 4.740 0.033 0.000 0.258 131 N C 0.773 176.149 175.510 -0.223 0.000 1.219 131 N CA 0.677 53.455 53.050 -0.453 0.000 0.902 131 N CB 1.496 39.237 38.487 -1.244 0.000 1.076 131 N HN 0.597 nan 8.380 nan 0.000 0.455 132 G N 0.395 109.231 108.800 0.059 0.000 2.844 132 G HA2 0.069 4.049 3.960 0.033 0.000 0.204 132 G HA3 0.069 4.049 3.960 0.033 0.000 0.204 132 G C 0.661 175.768 174.900 0.344 0.000 1.815 132 G CA 0.083 45.315 45.100 0.221 0.000 0.739 132 G HN 0.525 nan 8.290 nan 0.000 0.807 133 S N -0.730 115.145 115.700 0.291 0.000 2.524 133 S HA 0.258 4.748 4.470 0.033 0.000 0.222 133 S C 0.777 175.764 174.600 0.646 0.000 1.040 133 S CA -0.139 58.348 58.200 0.478 0.000 0.915 133 S CB 0.106 63.597 63.200 0.486 0.000 0.831 133 S HN 0.419 nan 8.310 nan 0.000 0.492 134 Q N 1.255 121.305 119.800 0.417 0.000 2.364 134 Q HA 0.514 4.874 4.340 0.033 0.000 0.267 134 Q C -0.728 175.582 176.000 0.516 0.000 0.999 134 Q CA -0.023 56.002 55.803 0.370 0.000 0.886 134 Q CB 0.501 29.368 28.738 0.215 0.000 1.243 134 Q HN 0.659 nan 8.270 nan 0.000 0.415 135 F N -0.519 119.659 119.950 0.380 0.000 2.745 135 F HA 0.766 5.317 4.527 0.040 0.000 0.316 135 F C -1.479 174.593 175.800 0.454 0.000 1.155 135 F CA -1.641 56.631 58.000 0.452 0.000 0.937 135 F CB 1.093 40.417 39.000 0.541 0.000 1.361 135 F HN 0.442 nan 8.300 nan 0.000 0.472 136 F N -0.403 119.728 119.950 0.300 0.000 2.626 136 F HA 0.847 5.397 4.527 0.040 0.000 0.311 136 F C -1.714 174.235 175.800 0.247 0.000 1.088 136 F CA -1.576 56.495 58.000 0.118 0.000 0.949 136 F CB 1.755 40.699 39.000 -0.094 0.000 1.322 136 F HN 0.458 nan 8.300 nan 0.000 0.461 137 I N 2.184 122.935 120.570 0.302 0.000 2.362 137 I HA 0.300 4.490 4.170 0.033 0.000 0.289 137 I C 0.039 176.213 176.117 0.095 0.000 0.994 137 I CA -0.759 60.618 61.300 0.127 0.000 1.158 137 I CB 2.246 40.372 38.000 0.209 0.000 1.315 137 I HN 0.850 nan 8.210 nan 0.000 0.451 138 T N 0.683 115.251 114.554 0.023 0.000 2.898 138 T HA 0.162 4.532 4.350 0.033 0.000 0.301 138 T C 0.881 175.488 174.700 -0.155 0.000 1.049 138 T CA -0.186 61.927 62.100 0.022 0.000 1.095 138 T CB 1.145 70.041 68.868 0.045 0.000 0.976 138 T HN 0.774 nan 8.240 nan 0.000 0.539 139 T N -1.943 112.525 114.554 -0.143 0.000 3.043 139 T HA 0.430 4.800 4.350 0.033 0.000 0.272 139 T C 0.441 175.014 174.700 -0.211 0.000 0.990 139 T CA 0.116 62.040 62.100 -0.294 0.000 0.897 139 T CB -0.457 68.323 68.868 -0.147 0.000 1.111 139 T HN 1.110 nan 8.240 nan 0.000 0.529 140 V N -3.151 116.721 119.914 -0.069 0.000 3.188 140 V HA 0.769 4.909 4.120 0.033 0.000 0.305 140 V C -3.398 172.709 176.094 0.022 0.000 1.232 140 V CA -3.150 59.155 62.300 0.009 0.000 1.043 140 V CB 1.546 33.449 31.823 0.133 0.000 1.068 140 V HN -0.200 nan 8.190 nan 0.000 0.439 141 P HA 0.293 nan 4.420 nan 0.000 0.265 141 P C -0.348 176.904 177.300 -0.080 0.000 1.193 141 P CA 0.055 63.166 63.100 0.018 0.000 0.765 141 P CB 0.338 32.067 31.700 0.049 0.000 0.823 142 C N 5.776 124.906 119.300 -0.283 0.000 3.163 142 C HA 0.198 4.678 4.460 0.033 0.000 0.228 142 C C -0.842 173.558 174.990 -0.984 0.000 1.593 142 C CA -1.127 57.228 59.018 -1.105 0.000 1.489 142 C CB 0.009 27.268 27.740 -0.801 0.000 2.294 142 C HN 0.566 nan 8.230 nan 0.000 0.508 143 P HA -0.140 nan 4.420 nan 0.000 0.220 143 P C 1.351 178.598 177.300 -0.089 0.000 1.148 143 P CA 1.416 64.446 63.100 -0.118 0.000 0.803 143 P CB -0.096 31.643 31.700 0.065 0.000 0.782 144 W N 0.253 121.550 121.300 -0.004 0.000 2.480 144 W HA -0.014 4.668 4.660 0.037 0.000 0.257 144 W C 1.338 177.842 176.519 -0.025 0.000 1.235 144 W CA 0.279 57.609 57.345 -0.026 0.000 1.218 144 W CB -1.787 27.637 29.460 -0.060 0.000 1.131 144 W HN -0.177 nan 8.180 nan 0.000 0.606 145 L N 0.851 121.782 121.223 -0.486 0.000 2.567 145 L HA 0.119 4.479 4.340 0.033 0.000 0.225 145 L C 0.348 177.186 176.870 -0.054 0.000 1.119 145 L CA -0.201 54.442 54.840 -0.327 0.000 0.871 145 L CB -0.774 40.808 42.059 -0.794 0.000 1.036 145 L HN -0.242 nan 8.230 nan 0.000 0.459 146 D N 1.371 121.794 120.400 0.038 0.000 2.493 146 D HA 0.199 4.859 4.640 0.033 0.000 0.240 146 D C 1.335 177.609 176.300 -0.044 0.000 1.142 146 D CA 1.405 55.504 54.000 0.164 0.000 0.872 146 D CB 0.927 41.805 40.800 0.130 0.000 1.173 146 D HN 0.277 nan 8.370 nan 0.000 0.467 147 G N 2.101 110.757 108.800 -0.241 0.000 2.179 147 G HA2 -0.369 3.611 3.960 0.033 0.000 0.260 147 G HA3 -0.369 3.611 3.960 0.033 0.000 0.260 147 G C 1.015 175.185 174.900 -1.216 0.000 0.977 147 G CA 0.574 45.122 45.100 -0.919 0.000 0.641 147 G HN 0.538 nan 8.290 nan 0.000 0.533 148 K N -0.752 119.351 120.400 -0.494 0.000 2.435 148 K HA 0.185 4.525 4.320 0.033 0.000 0.199 148 K C 0.172 176.699 176.600 -0.120 0.000 1.153 148 K CA 0.001 56.134 56.287 -0.256 0.000 0.974 148 K CB 0.723 33.183 32.500 -0.067 0.000 0.997 148 K HN 0.510 nan 8.250 nan 0.000 0.547 149 H N 0.626 119.969 119.070 0.455 0.000 2.667 149 H HA 0.232 4.807 4.556 0.032 0.000 0.353 149 H C -0.901 174.833 175.328 0.676 0.000 1.072 149 H CA -0.728 55.683 56.048 0.605 0.000 1.214 149 H CB 2.376 32.544 29.762 0.676 0.000 1.600 149 H HN -0.241 nan 8.280 nan 0.000 0.527 150 V N 4.399 124.640 119.914 0.545 0.000 2.427 150 V HA 0.023 4.163 4.120 0.033 0.000 0.268 150 V C 0.565 176.863 176.094 0.340 0.000 1.046 150 V CA -0.423 62.076 62.300 0.331 0.000 0.970 150 V CB 0.781 32.660 31.823 0.095 0.000 1.001 150 V HN 0.407 nan 8.190 nan 0.000 0.476 151 V N 7.079 127.117 119.914 0.207 0.000 2.498 151 V HA 0.290 4.430 4.120 0.033 0.000 0.279 151 V C 0.477 176.678 176.094 0.179 0.000 1.048 151 V CA 0.139 62.445 62.300 0.010 0.000 0.967 151 V CB 0.752 32.492 31.823 -0.138 0.000 0.988 151 V HN 0.942 nan 8.190 nan 0.000 0.473 152 F N 1.683 121.519 119.950 -0.190 0.000 2.974 152 F HA 0.801 5.343 4.527 0.024 0.000 0.357 152 F C 0.455 175.756 175.800 -0.832 0.000 1.114 152 F CA 0.145 57.999 58.000 -0.244 0.000 1.099 152 F CB 0.239 39.149 39.000 -0.151 0.000 1.205 152 F HN 0.626 nan 8.300 nan 0.000 0.535 153 G N 1.148 108.967 108.800 -1.635 0.000 2.490 153 G HA2 0.519 4.499 3.960 0.033 0.000 0.308 153 G HA3 0.519 4.499 3.960 0.033 0.000 0.308 153 G C -2.114 171.980 174.900 -1.343 0.000 1.286 153 G CA -0.655 43.175 45.100 -2.117 0.000 0.825 153 G HN 0.394 nan 8.290 nan 0.000 0.479 154 K N -1.393 118.478 120.400 -0.881 0.000 2.556 154 K HA 0.698 5.038 4.320 0.033 0.000 0.274 154 K C -1.266 175.171 176.600 -0.271 0.000 0.966 154 K CA -0.925 55.135 56.287 -0.378 0.000 0.865 154 K CB 2.017 34.471 32.500 -0.076 0.000 1.444 154 K HN 0.422 nan 8.250 nan 0.000 0.433 155 V N 3.227 123.060 119.914 -0.135 0.000 2.521 155 V HA 0.044 4.184 4.120 0.033 0.000 0.286 155 V C 1.239 177.262 176.094 -0.117 0.000 1.034 155 V CA -0.164 62.064 62.300 -0.120 0.000 1.045 155 V CB 0.549 32.318 31.823 -0.089 0.000 0.974 155 V HN 0.706 nan 8.190 nan 0.000 0.480 156 L N 2.871 124.025 121.223 -0.116 0.000 2.253 156 L HA 0.340 4.700 4.340 0.033 0.000 0.205 156 L C 0.942 177.746 176.870 -0.110 0.000 1.078 156 L CA 0.763 55.548 54.840 -0.092 0.000 0.805 156 L CB 0.289 42.307 42.059 -0.068 0.000 0.963 156 L HN 0.745 nan 8.230 nan 0.000 0.459 157 E N -1.676 118.453 120.200 -0.118 0.000 2.372 157 E HA 0.423 4.793 4.350 0.033 0.000 0.279 157 E C -0.325 176.203 176.600 -0.120 0.000 0.946 157 E CA 0.155 56.484 56.400 -0.118 0.000 0.769 157 E CB 1.900 31.553 29.700 -0.079 0.000 1.230 157 E HN 0.078 nan 8.360 nan 0.000 0.442 158 G N 2.605 111.328 108.800 -0.130 0.000 2.134 158 G HA2 -0.258 3.722 3.960 0.033 0.000 0.209 158 G HA3 -0.258 3.722 3.960 0.033 0.000 0.209 158 G C 0.586 175.383 174.900 -0.171 0.000 0.993 158 G CA 0.433 45.470 45.100 -0.105 0.000 0.669 158 G HN 0.437 nan 8.290 nan 0.000 0.519 159 M N 0.034 119.438 119.600 -0.327 0.000 2.106 159 M HA 0.017 4.517 4.480 0.033 0.000 0.259 159 M C 2.102 178.248 176.300 -0.256 0.000 1.068 159 M CA 2.340 57.278 55.300 -0.603 0.000 1.100 159 M CB -0.373 31.605 32.600 -1.037 0.000 1.351 159 M HN 0.273 nan 8.290 nan 0.000 0.404 160 E N -0.051 120.060 120.200 -0.149 0.000 2.153 160 E HA -0.104 4.266 4.350 0.033 0.000 0.194 160 E C 1.851 178.441 176.600 -0.015 0.000 0.988 160 E CA 1.000 57.372 56.400 -0.045 0.000 0.811 160 E CB -0.220 29.458 29.700 -0.038 0.000 0.746 160 E HN 0.326 nan 8.360 nan 0.000 0.466 161 V N -0.392 119.504 119.914 -0.030 0.000 2.343 161 V HA -0.234 3.906 4.120 0.033 0.000 0.247 161 V C 2.380 178.469 176.094 -0.009 0.000 1.051 161 V CA 1.516 63.810 62.300 -0.010 0.000 1.036 161 V CB -0.482 31.342 31.823 0.001 0.000 0.654 161 V HN 0.163 nan 8.190 nan 0.000 0.451 162 V N -0.240 119.682 119.914 0.012 0.000 2.332 162 V HA -0.237 3.903 4.120 0.033 0.000 0.248 162 V C 2.622 178.759 176.094 0.072 0.000 1.055 162 V CA 1.743 64.073 62.300 0.050 0.000 1.038 162 V CB -0.722 31.237 31.823 0.226 0.000 0.651 162 V HN 0.462 nan 8.190 nan 0.000 0.450 163 K N 0.173 120.649 120.400 0.126 0.000 2.097 163 K HA -0.078 4.262 4.320 0.033 0.000 0.206 163 K C 2.400 179.026 176.600 0.043 0.000 1.049 163 K CA 1.544 57.894 56.287 0.106 0.000 0.933 163 K CB -0.656 31.919 32.500 0.124 0.000 0.717 163 K HN 0.469 nan 8.250 nan 0.000 0.442 164 S N 1.352 117.066 115.700 0.023 0.000 2.368 164 S HA -0.028 4.463 4.470 0.033 0.000 0.224 164 S C 2.109 176.705 174.600 -0.006 0.000 1.029 164 S CA 0.845 59.051 58.200 0.010 0.000 0.988 164 S CB -0.208 62.997 63.200 0.008 0.000 0.838 164 S HN 0.203 nan 8.310 nan 0.000 0.462 165 I N 1.548 122.093 120.570 -0.040 0.000 2.142 165 I HA -0.220 3.970 4.170 0.033 0.000 0.240 165 I C 2.716 178.798 176.117 -0.058 0.000 1.078 165 I CA 1.446 62.695 61.300 -0.086 0.000 1.343 165 I CB -0.438 37.415 38.000 -0.245 0.000 1.046 165 I HN 0.376 nan 8.210 nan 0.000 0.405 166 E N 1.685 121.859 120.200 -0.043 0.000 2.097 166 E HA -0.282 4.088 4.350 0.033 0.000 0.196 166 E C 2.090 178.693 176.600 0.005 0.000 1.000 166 E CA 1.502 57.892 56.400 -0.017 0.000 0.804 166 E CB 0.025 29.728 29.700 0.005 0.000 0.740 166 E HN 0.393 nan 8.360 nan 0.000 0.454 167 K N -0.347 120.060 120.400 0.012 0.000 2.280 167 K HA -0.093 4.247 4.320 0.033 0.000 0.202 167 K C 1.812 178.422 176.600 0.017 0.000 1.047 167 K CA 0.901 57.199 56.287 0.018 0.000 0.942 167 K CB -0.058 32.454 32.500 0.021 0.000 0.739 167 K HN 0.261 nan 8.250 nan 0.000 0.457 168 C N 1.056 120.365 119.300 0.014 0.000 2.539 168 C HA 0.102 4.582 4.460 0.033 0.000 0.271 168 C C 1.413 176.417 174.990 0.023 0.000 1.412 168 C CA -0.656 58.375 59.018 0.021 0.000 1.729 168 C CB -1.463 26.293 27.740 0.027 0.000 1.739 168 C HN 0.404 nan 8.230 nan 0.000 0.570 169 G N 0.002 108.814 108.800 0.019 0.000 2.563 169 G HA2 0.538 4.518 3.960 0.033 0.000 0.283 169 G HA3 0.538 4.518 3.960 0.033 0.000 0.283 169 G C -0.528 174.387 174.900 0.026 0.000 1.309 169 G CA 0.056 45.169 45.100 0.023 0.000 1.022 169 G HN 0.397 nan 8.290 nan 0.000 0.501 170 S N -2.075 113.643 115.700 0.030 0.000 2.596 170 S HA 0.213 4.703 4.470 0.033 0.000 0.270 170 S C 0.939 175.559 174.600 0.033 0.000 1.155 170 S CA -0.332 57.884 58.200 0.027 0.000 0.827 170 S CB 1.938 65.152 63.200 0.023 0.000 1.130 170 S HN 0.803 nan 8.310 nan 0.000 0.467 171 Q N 1.555 121.370 119.800 0.025 0.000 2.224 171 Q HA -0.142 4.218 4.340 0.033 0.000 0.203 171 Q C 0.987 177.002 176.000 0.025 0.000 0.970 171 Q CA 1.975 57.791 55.803 0.023 0.000 0.865 171 Q CB -0.590 28.152 28.738 0.007 0.000 0.922 171 Q HN 0.617 nan 8.270 nan 0.000 0.445 172 N N 0.221 118.934 118.700 0.021 0.000 2.398 172 N HA 0.066 4.826 4.740 0.033 0.000 0.188 172 N C 1.096 176.626 175.510 0.033 0.000 1.122 172 N CA 0.953 54.017 53.050 0.022 0.000 0.866 172 N CB 0.479 38.975 38.487 0.015 0.000 0.970 172 N HN 0.482 nan 8.380 nan 0.000 0.462 173 G N 0.070 108.892 108.800 0.037 0.000 2.225 173 G HA2 -0.360 3.620 3.960 0.033 0.000 0.254 173 G HA3 -0.360 3.620 3.960 0.033 0.000 0.254 173 G C -0.024 174.894 174.900 0.031 0.000 0.988 173 G CA 0.368 45.489 45.100 0.036 0.000 0.625 173 G HN 0.649 nan 8.290 nan 0.000 0.527 174 K N 1.897 122.315 120.400 0.031 0.000 2.383 174 K HA 0.394 4.734 4.320 0.033 0.000 0.286 174 K C -2.223 174.395 176.600 0.029 0.000 1.051 174 K CA -1.483 54.822 56.287 0.031 0.000 0.974 174 K CB 0.636 33.149 32.500 0.022 0.000 0.968 174 K HN 0.086 nan 8.250 nan 0.000 0.475 175 P HA -0.022 nan 4.420 nan 0.000 0.269 175 P C 0.197 177.515 177.300 0.031 0.000 1.209 175 P CA -0.087 63.037 63.100 0.040 0.000 0.776 175 P CB 0.845 32.583 31.700 0.064 0.000 0.876 176 T N -1.017 113.556 114.554 0.030 0.000 3.081 176 T HA 0.115 4.485 4.350 0.033 0.000 0.255 176 T C 0.452 175.169 174.700 0.029 0.000 1.113 176 T CA 0.580 62.695 62.100 0.025 0.000 1.082 176 T CB -0.026 68.855 68.868 0.022 0.000 0.939 176 T HN 0.299 nan 8.240 nan 0.000 0.506 177 K N 0.565 120.990 120.400 0.042 0.000 2.523 177 K HA 0.493 4.833 4.320 0.033 0.000 0.257 177 K C -1.134 175.515 176.600 0.082 0.000 0.932 177 K CA -0.514 55.805 56.287 0.053 0.000 0.812 177 K CB 2.203 34.735 32.500 0.053 0.000 1.326 177 K HN -0.009 nan 8.250 nan 0.000 0.433 178 S N 1.280 117.040 115.700 0.099 0.000 2.549 178 S HA 0.147 4.637 4.470 0.033 0.000 0.286 178 S C -0.583 174.187 174.600 0.283 0.000 1.314 178 S CA -0.432 57.877 58.200 0.182 0.000 1.062 178 S CB 0.696 64.004 63.200 0.180 0.000 0.865 178 S HN 0.309 nan 8.310 nan 0.000 0.498 179 V N 3.389 123.545 119.914 0.403 0.000 2.349 179 V HA 0.311 4.451 4.120 0.033 0.000 0.284 179 V C -0.136 176.156 176.094 0.329 0.000 1.014 179 V CA -0.768 61.719 62.300 0.312 0.000 0.826 179 V CB 1.076 33.044 31.823 0.241 0.000 1.009 179 V HN 1.019 nan 8.190 nan 0.000 0.431 180 C N 6.671 126.013 119.300 0.071 0.000 2.355 180 C HA 0.627 5.107 4.460 0.033 0.000 0.332 180 C C 0.370 175.251 174.990 -0.182 0.000 1.255 180 C CA -0.655 58.130 59.018 -0.389 0.000 1.792 180 C CB 0.261 27.691 27.740 -0.516 0.000 2.300 180 C HN 0.820 nan 8.230 nan 0.000 0.515 181 I N 6.538 126.942 120.570 -0.276 0.000 2.293 181 I HA 0.101 4.292 4.170 0.033 0.000 0.299 181 I C 1.778 177.803 176.117 -0.153 0.000 1.153 181 I CA 0.205 61.394 61.300 -0.185 0.000 1.302 181 I CB 0.634 38.390 38.000 -0.406 0.000 1.460 181 I HN 0.924 nan 8.210 nan 0.000 0.552 182 T N 1.968 116.486 114.554 -0.061 0.000 3.023 182 T HA 0.226 4.596 4.350 0.033 0.000 0.266 182 T C 0.677 175.385 174.700 0.015 0.000 1.093 182 T CA 0.402 62.480 62.100 -0.038 0.000 1.129 182 T CB 0.254 69.120 68.868 -0.003 0.000 0.899 182 T HN 0.559 nan 8.240 nan 0.000 0.491 183 A N 0.598 123.466 122.820 0.079 0.000 2.594 183 A HA 0.741 5.081 4.320 0.033 0.000 0.295 183 A C -0.551 177.133 177.584 0.167 0.000 1.071 183 A CA -0.490 51.624 52.037 0.129 0.000 0.685 183 A CB 1.615 20.737 19.000 0.202 0.000 1.285 183 A HN 0.860 nan 8.150 nan 0.000 0.405 184 S N -0.188 115.527 115.700 0.025 0.000 2.550 184 S HA 0.971 5.461 4.470 0.033 0.000 0.270 184 S C -0.152 174.131 174.600 -0.530 0.000 1.145 184 S CA 0.126 58.200 58.200 -0.210 0.000 0.852 184 S CB 1.386 64.635 63.200 0.081 0.000 1.119 184 S HN 2.714 nan 8.310 nan 0.000 0.465 185 G N 0.206 108.389 108.800 -1.029 0.000 2.360 185 G HA2 0.519 4.499 3.960 0.033 0.000 0.276 185 G HA3 0.519 4.499 3.960 0.033 0.000 0.276 185 G C -0.834 173.770 174.900 -0.492 0.000 1.256 185 G CA 0.094 44.845 45.100 -0.582 0.000 0.890 185 G HN 1.896 nan 8.290 nan 0.000 0.486 186 V N 0.000 119.867 119.914 -0.079 0.000 2.409 186 V HA 0.000 4.140 4.120 0.033 0.000 0.244 186 V CA 0.000 62.343 62.300 0.072 0.000 1.235 186 V CB 0.000 31.833 31.823 0.017 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556