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 2c41_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTLKEQVLTT LKREQANAVV MYLNYKKYHW LTYGPLFRDL HLLFEEQGSE DATA SEQUENCE VFAMIDELAE RSLMLDGQPV ADPADYLKVA TVTPSSGQLT VKQMIEEAIA DATA SEQUENCE NHELIITEMH QDAEIATEAG DIGTADLYTR LVQTHQKHRW FLKEFLAKGD DATA SEQUENCE GLVS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.703 174.700 0.005 0.000 1.109 5 T CA 0.000 62.102 62.100 0.004 0.000 1.349 5 T CB 0.000 68.871 68.868 0.004 0.000 0.612 6 T N 0.999 115.556 114.554 0.006 0.000 2.904 6 T HA 0.086 4.436 4.350 0.000 0.000 0.267 6 T C 2.074 176.780 174.700 0.010 0.000 1.059 6 T CA 1.465 63.569 62.100 0.007 0.000 1.137 6 T CB -0.410 68.462 68.868 0.006 0.000 0.879 6 T HN 0.439 nan 8.240 nan 0.000 0.467 7 L N 0.200 121.429 121.223 0.011 0.000 2.017 7 L HA -0.040 4.300 4.340 0.000 0.000 0.208 7 L C 3.037 179.917 176.870 0.017 0.000 1.073 7 L CA 1.685 56.534 54.840 0.015 0.000 0.745 7 L CB -0.355 41.712 42.059 0.014 0.000 0.894 7 L HN 0.271 nan 8.230 nan 0.000 0.432 8 K N -0.181 120.227 120.400 0.013 0.000 2.057 8 K HA -0.206 4.114 4.320 0.000 0.000 0.207 8 K C 1.985 178.593 176.600 0.013 0.000 1.049 8 K CA 1.563 57.857 56.287 0.012 0.000 0.931 8 K CB -0.113 32.390 32.500 0.006 0.000 0.714 8 K HN 0.354 nan 8.250 nan 0.000 0.440 9 E N 0.753 120.959 120.200 0.011 0.000 2.110 9 E HA -0.218 4.132 4.350 0.000 0.000 0.193 9 E C 2.168 178.778 176.600 0.016 0.000 0.988 9 E CA 1.064 57.470 56.400 0.011 0.000 0.804 9 E CB 0.032 29.736 29.700 0.007 0.000 0.745 9 E HN 0.314 nan 8.360 nan 0.000 0.458 10 Q N 0.272 120.083 119.800 0.019 0.000 2.096 10 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 10 Q C 2.368 178.392 176.000 0.039 0.000 0.982 10 Q CA 1.400 57.218 55.803 0.024 0.000 0.850 10 Q CB -0.039 28.712 28.738 0.022 0.000 0.901 10 Q HN 0.149 nan 8.270 nan 0.000 0.422 11 V N 1.096 121.036 119.914 0.044 0.000 2.287 11 V HA -0.289 3.831 4.120 0.000 0.000 0.248 11 V C 2.194 178.328 176.094 0.067 0.000 1.053 11 V CA 1.668 64.008 62.300 0.068 0.000 1.027 11 V CB -0.556 31.297 31.823 0.050 0.000 0.646 11 V HN 0.369 nan 8.190 nan 0.000 0.447 12 L N -0.357 120.889 121.223 0.038 0.000 2.079 12 L HA -0.195 4.145 4.340 0.000 0.000 0.210 12 L C 2.633 179.526 176.870 0.038 0.000 1.081 12 L CA 1.993 56.852 54.840 0.031 0.000 0.752 12 L CB -0.981 41.086 42.059 0.014 0.000 0.896 12 L HN 0.377 nan 8.230 nan 0.000 0.433 13 T N -1.226 113.349 114.554 0.034 0.000 2.746 13 T HA -0.208 4.142 4.350 0.000 0.000 0.267 13 T C 1.955 176.682 174.700 0.046 0.000 1.039 13 T CA 1.988 64.106 62.100 0.031 0.000 1.142 13 T CB -0.462 68.418 68.868 0.021 0.000 0.866 13 T HN 0.597 nan 8.240 nan 0.000 0.444 14 T N 1.340 115.934 114.554 0.067 0.000 2.746 14 T HA -0.010 4.340 4.350 0.000 0.000 0.267 14 T C 2.038 176.828 174.700 0.149 0.000 1.039 14 T CA 0.897 63.049 62.100 0.086 0.000 1.142 14 T CB -0.772 68.157 68.868 0.100 0.000 0.866 14 T HN 0.284 nan 8.240 nan 0.000 0.444 15 L N 0.384 121.709 121.223 0.169 0.000 2.083 15 L HA -0.028 4.312 4.340 0.000 0.000 0.209 15 L C 3.069 180.002 176.870 0.105 0.000 1.083 15 L CA 1.527 56.462 54.840 0.158 0.000 0.752 15 L CB -0.407 41.698 42.059 0.077 0.000 0.899 15 L HN 0.274 nan 8.230 nan 0.000 0.433 16 K N -0.302 120.140 120.400 0.070 0.000 2.026 16 K HA -0.226 4.094 4.320 0.000 0.000 0.208 16 K C 2.237 178.877 176.600 0.067 0.000 1.048 16 K CA 1.452 57.770 56.287 0.052 0.000 0.929 16 K CB -0.203 32.309 32.500 0.021 0.000 0.713 16 K HN 0.175 nan 8.250 nan 0.000 0.439 17 R N 1.340 121.875 120.500 0.059 0.000 2.073 17 R HA -0.146 4.194 4.340 0.000 0.000 0.234 17 R C 1.963 178.301 176.300 0.064 0.000 1.134 17 R CA 1.511 57.641 56.100 0.051 0.000 0.952 17 R CB 0.041 30.355 30.300 0.024 0.000 0.850 17 R HN 0.132 nan 8.270 nan 0.000 0.433 18 E N 0.531 120.779 120.200 0.080 0.000 2.077 18 E HA -0.263 4.087 4.350 0.000 0.000 0.193 18 E C 1.914 178.583 176.600 0.115 0.000 0.989 18 E CA 1.214 57.674 56.400 0.099 0.000 0.800 18 E CB -0.186 29.634 29.700 0.201 0.000 0.746 18 E HN 0.541 nan 8.360 nan 0.000 0.452 19 Q N 0.525 120.398 119.800 0.122 0.000 2.050 19 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 19 Q C 2.109 178.199 176.000 0.150 0.000 0.980 19 Q CA 1.512 57.386 55.803 0.118 0.000 0.840 19 Q CB -0.080 28.729 28.738 0.119 0.000 0.898 19 Q HN 0.183 nan 8.270 nan 0.000 0.424 20 A N 1.122 124.060 122.820 0.196 0.000 1.902 20 A HA -0.232 4.088 4.320 0.000 0.000 0.217 20 A C 1.731 179.393 177.584 0.129 0.000 1.181 20 A CA 1.747 53.948 52.037 0.274 0.000 0.623 20 A CB -0.891 18.254 19.000 0.243 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 N N -0.047 118.706 118.700 0.088 0.000 2.149 21 N HA -0.119 4.621 4.740 0.000 0.000 0.188 21 N C 1.956 177.503 175.510 0.062 0.000 1.019 21 N CA 0.978 54.058 53.050 0.051 0.000 0.857 21 N CB -0.233 38.269 38.487 0.025 0.000 0.997 21 N HN 0.522 nan 8.380 nan 0.000 0.426 22 A N 0.767 123.636 122.820 0.082 0.000 1.902 22 A HA -0.079 4.241 4.320 0.000 0.000 0.217 22 A C 2.410 180.036 177.584 0.070 0.000 1.181 22 A CA 1.060 53.159 52.037 0.103 0.000 0.623 22 A CB -0.671 18.374 19.000 0.076 0.000 0.818 22 A HN 0.087 nan 8.150 nan 0.000 0.443 23 V N -0.340 119.560 119.914 -0.023 0.000 2.261 23 V HA -0.231 3.889 4.120 0.000 0.000 0.246 23 V C 2.589 178.665 176.094 -0.030 0.000 1.047 23 V CA 2.069 64.300 62.300 -0.115 0.000 1.015 23 V CB -0.818 30.698 31.823 -0.512 0.000 0.642 23 V HN 0.372 nan 8.190 nan 0.000 0.446 24 V N -0.710 119.180 119.914 -0.039 0.000 2.343 24 V HA -0.319 3.801 4.120 0.000 0.000 0.247 24 V C 2.347 178.409 176.094 -0.054 0.000 1.051 24 V CA 2.432 64.709 62.300 -0.039 0.000 1.036 24 V CB -0.665 31.148 31.823 -0.017 0.000 0.654 24 V HN 0.534 nan 8.190 nan 0.000 0.451 25 M N -0.558 119.039 119.600 -0.006 0.000 2.117 25 M HA -0.183 4.297 4.480 0.000 0.000 0.262 25 M C 2.049 178.376 176.300 0.044 0.000 1.065 25 M CA 1.889 57.177 55.300 -0.021 0.000 1.114 25 M CB -0.763 31.877 32.600 0.067 0.000 1.361 25 M HN 0.469 nan 8.290 nan 0.000 0.408 26 Y N 0.156 120.477 120.300 0.034 0.000 2.145 26 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 26 Y C 1.723 177.582 175.900 -0.068 0.000 1.145 26 Y CA 2.026 60.163 58.100 0.062 0.000 1.148 26 Y CB -0.552 37.962 38.460 0.089 0.000 0.981 26 Y HN 0.248 nan 8.280 nan 0.000 0.507 27 L N 0.214 121.281 121.223 -0.259 0.000 2.083 27 L HA -0.255 4.085 4.340 0.000 0.000 0.209 27 L C 2.178 178.746 176.870 -0.503 0.000 1.083 27 L CA 1.776 56.384 54.840 -0.386 0.000 0.752 27 L CB -0.745 41.225 42.059 -0.147 0.000 0.899 27 L HN 0.352 nan 8.230 nan 0.000 0.433 28 N N -0.932 117.479 118.700 -0.481 0.000 2.069 28 N HA -0.245 4.495 4.740 0.000 0.000 0.191 28 N C 1.907 176.661 175.510 -1.260 0.000 1.031 28 N CA 1.245 53.819 53.050 -0.794 0.000 0.852 28 N CB -0.170 37.936 38.487 -0.635 0.000 1.018 28 N HN 0.182 nan 8.380 nan 0.000 0.423 29 Y N 1.662 121.473 120.300 -0.815 0.000 2.207 29 Y HA -0.136 4.414 4.550 0.000 0.000 0.287 29 Y C 2.238 177.669 175.900 -0.782 0.000 1.156 29 Y CA 1.104 58.810 58.100 -0.657 0.000 1.182 29 Y CB -0.017 38.250 38.460 -0.323 0.000 0.979 29 Y HN -0.068 nan 8.280 nan 0.000 0.521 30 K N 0.402 120.298 120.400 -0.840 0.000 2.057 30 K HA -0.198 4.122 4.320 0.000 0.000 0.207 30 K C 2.083 177.931 176.600 -1.254 0.000 1.049 30 K CA 1.306 56.845 56.287 -1.247 0.000 0.931 30 K CB -0.525 31.076 32.500 -1.497 0.000 0.714 30 K HN 0.317 nan 8.250 nan 0.000 0.440 31 K N 0.201 120.104 120.400 -0.830 0.000 2.044 31 K HA -0.203 4.117 4.320 0.000 0.000 0.210 31 K C 2.105 178.549 176.600 -0.260 0.000 1.049 31 K CA 1.659 57.715 56.287 -0.385 0.000 0.927 31 K CB -0.206 32.069 32.500 -0.376 0.000 0.713 31 K HN 0.008 nan 8.250 nan 0.000 0.443 32 Y N -0.101 119.941 120.300 -0.429 0.000 2.181 32 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 32 Y C 2.492 178.184 175.900 -0.347 0.000 1.146 32 Y CA 1.558 59.257 58.100 -0.668 0.000 1.164 32 Y CB -1.458 36.036 38.460 -1.611 0.000 0.982 32 Y HN 0.388 nan 8.280 nan 0.000 0.515 33 H N -0.768 118.181 119.070 -0.201 0.000 2.319 33 H HA -0.231 4.325 4.556 0.000 0.000 0.297 33 H C 1.678 177.156 175.328 0.250 0.000 1.097 33 H CA 2.552 58.585 56.048 -0.025 0.000 1.285 33 H CB -0.392 29.128 29.762 -0.403 0.000 1.368 33 H HN 0.221 nan 8.280 nan 0.000 0.495 34 W N -0.090 121.308 121.300 0.164 0.000 2.453 34 W HA 0.064 4.724 4.660 -0.000 0.000 0.289 34 W C 1.849 178.483 176.519 0.191 0.000 1.215 34 W CA 0.469 57.902 57.345 0.148 0.000 1.297 34 W CB -0.521 29.002 29.460 0.104 0.000 1.113 34 W HN 0.263 nan 8.180 nan 0.000 0.551 35 L N -0.295 121.166 121.223 0.397 0.000 2.640 35 L HA 0.128 4.468 4.340 0.000 0.000 0.230 35 L C 1.223 178.346 176.870 0.421 0.000 1.123 35 L CA 0.165 55.209 54.840 0.340 0.000 0.900 35 L CB -0.613 41.603 42.059 0.261 0.000 1.146 35 L HN -0.310 nan 8.230 nan 0.000 0.484 36 T N 0.515 115.326 114.554 0.429 0.000 2.903 36 T HA 0.155 4.505 4.350 0.000 0.000 0.314 36 T C -0.593 174.466 174.700 0.599 0.000 1.078 36 T CA 0.229 62.590 62.100 0.434 0.000 1.114 36 T CB 0.320 69.452 68.868 0.440 0.000 0.987 36 T HN 0.276 nan 8.240 nan 0.000 0.548 37 Y N -0.142 120.359 120.300 0.335 0.000 2.725 37 Y HA 0.655 5.205 4.550 -0.000 0.000 0.333 37 Y C -0.066 175.949 175.900 0.193 0.000 1.242 37 Y CA -0.618 57.623 58.100 0.234 0.000 1.059 37 Y CB 0.585 39.103 38.460 0.097 0.000 1.306 37 Y HN 1.132 nan 8.280 nan 0.000 0.454 38 G N 0.330 109.293 108.800 0.271 0.000 2.655 38 G HA2 -0.087 3.873 3.960 0.000 0.000 0.680 38 G HA3 -0.087 3.873 3.960 0.000 0.000 0.680 38 G C -2.499 172.482 174.900 0.136 0.000 1.302 38 G CA -0.530 44.662 45.100 0.154 0.000 0.872 38 G HN 0.653 nan 8.290 nan 0.000 0.540 39 P HA 0.044 nan 4.420 nan 0.000 0.223 39 P C 1.566 178.924 177.300 0.097 0.000 1.144 39 P CA 0.923 64.075 63.100 0.087 0.000 0.783 39 P CB -0.011 31.724 31.700 0.058 0.000 0.771 40 L N -3.136 118.144 121.223 0.096 0.000 2.653 40 L HA 0.164 4.504 4.340 0.000 0.000 0.231 40 L C 1.755 178.680 176.870 0.091 0.000 1.153 40 L CA -0.270 54.619 54.840 0.082 0.000 0.933 40 L CB -0.599 41.498 42.059 0.064 0.000 1.175 40 L HN -0.087 nan 8.230 nan 0.000 0.473 41 F N 1.689 121.650 119.950 0.018 0.000 2.043 41 F HA -0.295 4.232 4.527 0.000 0.000 0.297 41 F C 2.760 178.590 175.800 0.050 0.000 1.121 41 F CA 1.989 60.006 58.000 0.029 0.000 1.199 41 F CB -0.120 38.889 39.000 0.015 0.000 0.968 41 F HN 0.004 nan 8.300 nan 0.000 0.478 42 R N 0.102 120.575 120.500 -0.046 0.000 2.073 42 R HA -0.209 4.131 4.340 0.000 0.000 0.234 42 R C 2.130 178.352 176.300 -0.130 0.000 1.134 42 R CA 2.120 58.143 56.100 -0.129 0.000 0.952 42 R CB -0.873 29.458 30.300 0.051 0.000 0.850 42 R HN 0.364 nan 8.270 nan 0.000 0.433 43 D N 0.224 120.585 120.400 -0.065 0.000 2.104 43 D HA -0.169 4.471 4.640 0.000 0.000 0.194 43 D C 2.000 178.206 176.300 -0.157 0.000 0.994 43 D CA 1.350 55.320 54.000 -0.050 0.000 0.830 43 D CB -0.069 40.748 40.800 0.029 0.000 0.959 43 D HN 0.259 nan 8.370 nan 0.000 0.452 44 L N -0.945 120.131 121.223 -0.247 0.000 2.109 44 L HA -0.109 4.231 4.340 0.000 0.000 0.207 44 L C 2.370 178.986 176.870 -0.423 0.000 1.086 44 L CA 0.853 55.382 54.840 -0.519 0.000 0.760 44 L CB -0.440 41.340 42.059 -0.466 0.000 0.910 44 L HN 0.203 nan 8.230 nan 0.000 0.437 45 H N 0.384 119.200 119.070 -0.423 0.000 2.353 45 H HA -0.206 4.350 4.556 0.000 0.000 0.298 45 H C 2.127 177.428 175.328 -0.045 0.000 1.103 45 H CA 1.936 57.780 56.048 -0.339 0.000 1.293 45 H CB -0.037 29.188 29.762 -0.894 0.000 1.372 45 H HN 0.155 nan 8.280 nan 0.000 0.501 46 L N -0.906 120.244 121.223 -0.121 0.000 2.044 46 L HA -0.121 4.219 4.340 0.000 0.000 0.205 46 L C 2.497 179.257 176.870 -0.183 0.000 1.075 46 L CA 0.934 55.704 54.840 -0.118 0.000 0.747 46 L CB -0.455 41.564 42.059 -0.066 0.000 0.903 46 L HN 0.287 nan 8.230 nan 0.000 0.435 47 L N -0.244 120.817 121.223 -0.271 0.000 1.990 47 L HA -0.268 4.072 4.340 0.000 0.000 0.213 47 L C 2.342 179.000 176.870 -0.353 0.000 1.072 47 L CA 2.038 56.665 54.840 -0.354 0.000 0.755 47 L CB -0.566 41.150 42.059 -0.572 0.000 0.889 47 L HN 0.045 nan 8.230 nan 0.000 0.432 48 F N -0.665 119.196 119.950 -0.149 0.000 2.171 48 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 48 F C 2.547 178.132 175.800 -0.358 0.000 1.090 48 F CA 0.940 58.873 58.000 -0.112 0.000 1.293 48 F CB -0.263 38.798 39.000 0.102 0.000 1.013 48 F HN 0.203 nan 8.300 nan 0.000 0.486 49 E N 0.908 120.977 120.200 -0.219 0.000 2.072 49 E HA -0.178 4.172 4.350 0.000 0.000 0.191 49 E C 1.819 178.206 176.600 -0.356 0.000 0.985 49 E CA 1.514 57.629 56.400 -0.475 0.000 0.801 49 E CB -0.134 29.214 29.700 -0.587 0.000 0.750 49 E HN 0.406 nan 8.360 nan 0.000 0.452 50 E N -0.031 119.986 120.200 -0.305 0.000 2.028 50 E HA -0.196 4.154 4.350 0.000 0.000 0.191 50 E C 2.287 178.665 176.600 -0.371 0.000 0.988 50 E CA 1.337 57.573 56.400 -0.273 0.000 0.799 50 E CB -0.125 29.443 29.700 -0.220 0.000 0.755 50 E HN 0.371 nan 8.360 nan 0.000 0.447 51 Q N -0.021 119.419 119.800 -0.601 0.000 2.119 51 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 51 Q C 2.414 177.854 176.000 -0.933 0.000 0.972 51 Q CA 1.104 56.298 55.803 -1.016 0.000 0.847 51 Q CB -0.213 27.706 28.738 -1.366 0.000 0.903 51 Q HN 0.336 nan 8.270 nan 0.000 0.433 52 G N 1.550 109.760 108.800 -0.983 0.000 2.469 52 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 52 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 52 G C 1.669 176.590 174.900 0.035 0.000 1.150 52 G CA 1.392 46.248 45.100 -0.406 0.000 0.763 52 G HN 0.490 nan 8.290 nan 0.000 0.561 53 S N 0.423 116.072 115.700 -0.085 0.000 2.402 53 S HA -0.041 4.430 4.470 0.000 0.000 0.229 53 S C 1.969 176.605 174.600 0.059 0.000 1.021 53 S CA 1.566 59.759 58.200 -0.012 0.000 0.974 53 S CB -0.272 62.864 63.200 -0.106 0.000 0.800 53 S HN 0.590 nan 8.310 nan 0.000 0.484 54 E N 0.860 121.068 120.200 0.013 0.000 2.072 54 E HA -0.040 4.310 4.350 0.000 0.000 0.190 54 E C 2.164 178.822 176.600 0.097 0.000 0.982 54 E CA 1.176 57.614 56.400 0.063 0.000 0.803 54 E CB -0.313 29.455 29.700 0.113 0.000 0.755 54 E HN 0.412 nan 8.360 nan 0.000 0.453 55 V N 1.330 121.342 119.914 0.162 0.000 2.343 55 V HA -0.248 3.872 4.120 0.000 0.000 0.247 55 V C 2.039 178.209 176.094 0.127 0.000 1.051 55 V CA 1.722 64.138 62.300 0.194 0.000 1.036 55 V CB -0.559 31.475 31.823 0.351 0.000 0.654 55 V HN 0.247 nan 8.190 nan 0.000 0.451 56 F N 1.865 121.785 119.950 -0.051 0.000 2.091 56 F HA -0.261 4.266 4.527 0.000 0.000 0.299 56 F C 2.300 177.978 175.800 -0.204 0.000 1.103 56 F CA 1.766 59.570 58.000 -0.327 0.000 1.228 56 F CB -0.468 38.163 39.000 -0.615 0.000 0.984 56 F HN 0.084 nan 8.300 nan 0.000 0.477 57 A N 0.471 123.261 122.820 -0.050 0.000 2.024 57 A HA -0.217 4.103 4.320 0.000 0.000 0.220 57 A C 2.195 179.670 177.584 -0.182 0.000 1.164 57 A CA 1.923 53.889 52.037 -0.117 0.000 0.643 57 A CB -0.856 18.151 19.000 0.012 0.000 0.806 57 A HN 0.587 nan 8.150 nan 0.000 0.451 58 M N -0.890 118.635 119.600 -0.125 0.000 2.394 58 M HA 0.001 4.481 4.480 0.000 0.000 0.264 58 M C 1.832 178.065 176.300 -0.113 0.000 1.073 58 M CA 0.911 56.170 55.300 -0.068 0.000 1.111 58 M CB -0.488 32.134 32.600 0.037 0.000 1.401 58 M HN 0.385 nan 8.290 nan 0.000 0.448 59 I N 0.658 121.087 120.570 -0.235 0.000 2.099 59 I HA -0.323 3.847 4.170 0.000 0.000 0.239 59 I C 2.090 178.095 176.117 -0.186 0.000 1.066 59 I CA 1.737 62.898 61.300 -0.232 0.000 1.324 59 I CB -0.482 37.271 38.000 -0.411 0.000 1.037 59 I HN 0.272 nan 8.210 nan 0.000 0.401 60 D N 0.471 120.717 120.400 -0.256 0.000 2.144 60 D HA -0.179 4.461 4.640 0.000 0.000 0.200 60 D C 2.123 178.361 176.300 -0.104 0.000 0.978 60 D CA 1.138 55.039 54.000 -0.165 0.000 0.833 60 D CB 0.097 40.790 40.800 -0.178 0.000 0.961 60 D HN 0.290 nan 8.370 nan 0.000 0.470 61 E N -0.340 119.798 120.200 -0.104 0.000 2.051 61 E HA -0.161 4.189 4.350 0.000 0.000 0.192 61 E C 2.289 178.849 176.600 -0.067 0.000 0.991 61 E CA 0.728 57.082 56.400 -0.076 0.000 0.799 61 E CB -0.070 29.590 29.700 -0.068 0.000 0.748 61 E HN 0.385 nan 8.360 nan 0.000 0.449 62 L N 0.353 121.547 121.223 -0.049 0.000 2.109 62 L HA -0.105 4.235 4.340 0.000 0.000 0.207 62 L C 2.522 179.383 176.870 -0.016 0.000 1.086 62 L CA 0.836 55.662 54.840 -0.024 0.000 0.760 62 L CB -0.325 41.755 42.059 0.034 0.000 0.910 62 L HN 0.106 nan 8.230 nan 0.000 0.437 63 A N -0.095 122.716 122.820 -0.016 0.000 1.873 63 A HA -0.175 4.145 4.320 0.000 0.000 0.215 63 A C 2.171 179.744 177.584 -0.020 0.000 1.186 63 A CA 1.378 53.412 52.037 -0.004 0.000 0.616 63 A CB -0.362 18.639 19.000 0.002 0.000 0.823 63 A HN 0.411 nan 8.150 nan 0.000 0.442 64 E N -0.886 119.293 120.200 -0.034 0.000 2.274 64 E HA -0.163 4.187 4.350 0.000 0.000 0.194 64 E C 2.143 178.719 176.600 -0.040 0.000 0.996 64 E CA 0.773 57.152 56.400 -0.035 0.000 0.840 64 E CB -0.101 29.576 29.700 -0.039 0.000 0.772 64 E HN 0.446 nan 8.360 nan 0.000 0.491 65 R N 1.183 121.652 120.500 -0.052 0.000 2.091 65 R HA -0.098 4.242 4.340 0.000 0.000 0.238 65 R C 2.227 178.499 176.300 -0.048 0.000 1.136 65 R CA 1.658 57.719 56.100 -0.065 0.000 0.959 65 R CB -0.504 29.733 30.300 -0.105 0.000 0.856 65 R HN -0.067 nan 8.270 nan 0.000 0.437 66 S N 0.238 115.918 115.700 -0.032 0.000 2.370 66 S HA -0.096 4.374 4.470 0.000 0.000 0.226 66 S C 1.577 176.166 174.600 -0.019 0.000 1.033 66 S CA 1.137 59.325 58.200 -0.019 0.000 1.011 66 S CB -0.251 62.944 63.200 -0.008 0.000 0.852 66 S HN 0.168 nan 8.310 nan 0.000 0.457 67 L N 1.243 122.454 121.223 -0.020 0.000 2.083 67 L HA 0.060 4.400 4.340 0.000 0.000 0.209 67 L C 2.181 179.039 176.870 -0.020 0.000 1.083 67 L CA 1.644 56.473 54.840 -0.018 0.000 0.752 67 L CB -1.326 40.722 42.059 -0.018 0.000 0.899 67 L HN 0.402 nan 8.230 nan 0.000 0.433 68 M N -1.323 118.262 119.600 -0.026 0.000 2.460 68 M HA -0.144 4.337 4.480 0.000 0.000 0.263 68 M C 1.374 177.659 176.300 -0.025 0.000 1.071 68 M CA 1.117 56.401 55.300 -0.027 0.000 1.096 68 M CB -0.092 32.488 32.600 -0.035 0.000 1.408 68 M HN 0.128 nan 8.290 nan 0.000 0.463 69 L N -0.354 120.855 121.223 -0.024 0.000 2.741 69 L HA 0.109 4.449 4.340 0.000 0.000 0.237 69 L C -0.280 176.582 176.870 -0.014 0.000 1.178 69 L CA -0.308 54.520 54.840 -0.019 0.000 0.973 69 L CB -0.035 42.012 42.059 -0.020 0.000 1.255 69 L HN 0.215 nan 8.230 nan 0.000 0.498 70 D N -0.098 120.294 120.400 -0.014 0.000 3.041 70 D HA -0.139 4.501 4.640 0.000 0.000 0.220 70 D C 0.611 176.905 176.300 -0.010 0.000 1.157 70 D CA 1.169 55.163 54.000 -0.011 0.000 0.876 70 D CB -1.076 39.718 40.800 -0.009 0.000 1.107 70 D HN 0.519 nan 8.370 nan 0.000 0.422 71 G N -1.121 107.673 108.800 -0.010 0.000 2.938 71 G HA2 0.657 4.617 3.960 0.000 0.000 0.258 71 G HA3 0.657 4.617 3.960 0.000 0.000 0.258 71 G C -0.496 174.398 174.900 -0.011 0.000 1.356 71 G CA -0.432 44.662 45.100 -0.009 0.000 1.052 71 G HN -0.050 nan 8.290 nan 0.000 0.550 72 Q N 0.198 119.991 119.800 -0.012 0.000 2.375 72 Q HA 0.394 4.734 4.340 0.000 0.000 0.271 72 Q C -2.498 173.493 176.000 -0.016 0.000 1.074 72 Q CA -1.554 54.240 55.803 -0.015 0.000 0.808 72 Q CB 2.851 31.578 28.738 -0.019 0.000 1.327 72 Q HN 0.385 nan 8.270 nan 0.000 0.441 73 P HA 0.176 nan 4.420 nan 0.000 0.277 73 P C -0.179 177.097 177.300 -0.039 0.000 1.271 73 P CA -0.479 62.614 63.100 -0.011 0.000 0.795 73 P CB 0.699 32.401 31.700 0.003 0.000 1.101 74 V N 0.146 120.027 119.914 -0.054 0.000 2.673 74 V HA 0.240 4.360 4.120 0.000 0.000 0.303 74 V C 1.389 177.364 176.094 -0.198 0.000 1.046 74 V CA 1.373 63.567 62.300 -0.176 0.000 1.126 74 V CB -0.170 31.494 31.823 -0.265 0.000 0.934 74 V HN 0.902 nan 8.190 nan 0.000 0.487 75 A N 2.750 125.418 122.820 -0.253 0.000 1.857 75 A HA 0.263 4.583 4.320 0.000 0.000 0.198 75 A C 0.469 177.969 177.584 -0.140 0.000 1.775 75 A CA -0.197 51.760 52.037 -0.132 0.000 1.281 75 A CB 0.021 18.989 19.000 -0.052 0.000 1.355 75 A HN 0.665 nan 8.150 nan 0.000 0.417 76 D N 1.835 122.131 120.400 -0.175 0.000 2.401 76 D HA 0.311 4.951 4.640 0.000 0.000 0.254 76 D C -1.732 174.480 176.300 -0.146 0.000 1.192 76 D CA -1.310 52.624 54.000 -0.111 0.000 0.885 76 D CB 1.084 41.828 40.800 -0.093 0.000 1.147 76 D HN 0.060 nan 8.370 nan 0.000 0.478 77 P HA -0.184 nan 4.420 nan 0.000 0.217 77 P C 0.985 178.363 177.300 0.130 0.000 1.148 77 P CA 1.290 64.499 63.100 0.182 0.000 0.828 77 P CB 0.248 32.051 31.700 0.172 0.000 0.783 78 A N -0.593 122.250 122.820 0.037 0.000 2.121 78 A HA -0.169 4.151 4.320 0.000 0.000 0.218 78 A C 1.698 179.278 177.584 -0.006 0.000 1.154 78 A CA 1.646 53.700 52.037 0.028 0.000 0.679 78 A CB -1.015 17.992 19.000 0.011 0.000 0.795 78 A HN 0.096 nan 8.150 nan 0.000 0.458 79 D N -1.691 118.651 120.400 -0.096 0.000 2.289 79 D HA -0.013 4.627 4.640 0.000 0.000 0.207 79 D C 1.283 177.516 176.300 -0.111 0.000 0.966 79 D CA 0.681 54.598 54.000 -0.139 0.000 0.868 79 D CB -0.289 40.379 40.800 -0.219 0.000 0.943 79 D HN 0.545 nan 8.370 nan 0.000 0.514 80 Y N 0.522 120.831 120.300 0.016 0.000 2.128 80 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 80 Y C 2.092 178.000 175.900 0.014 0.000 1.154 80 Y CA 0.666 58.776 58.100 0.017 0.000 1.149 80 Y CB -0.372 38.103 38.460 0.025 0.000 0.976 80 Y HN -0.023 nan 8.280 nan 0.000 0.505 81 L N 0.141 121.467 121.223 0.171 0.000 2.376 81 L HA -0.107 4.233 4.340 0.000 0.000 0.219 81 L C 1.835 178.739 176.870 0.058 0.000 1.133 81 L CA 1.384 56.282 54.840 0.096 0.000 0.816 81 L CB -0.884 41.220 42.059 0.075 0.000 0.933 81 L HN 0.204 nan 8.230 nan 0.000 0.449 82 K N -0.982 119.444 120.400 0.043 0.000 2.167 82 K HA -0.023 4.297 4.320 0.000 0.000 0.203 82 K C 1.749 178.360 176.600 0.018 0.000 1.052 82 K CA 1.370 57.668 56.287 0.019 0.000 0.956 82 K CB 0.137 32.636 32.500 -0.001 0.000 0.735 82 K HN 0.347 nan 8.250 nan 0.000 0.451 83 V N -2.501 117.430 119.914 0.028 0.000 3.523 83 V HA 0.322 4.442 4.120 0.000 0.000 0.255 83 V C 0.850 176.970 176.094 0.043 0.000 1.226 83 V CA -0.336 61.980 62.300 0.026 0.000 1.092 83 V CB -0.194 31.636 31.823 0.012 0.000 0.817 83 V HN 0.041 nan 8.190 nan 0.000 0.458 84 A N 1.960 124.819 122.820 0.066 0.000 2.498 84 A HA 0.442 4.762 4.320 0.000 0.000 0.239 84 A C 1.317 178.919 177.584 0.030 0.000 1.068 84 A CA 0.813 52.885 52.037 0.059 0.000 0.766 84 A CB 0.166 19.208 19.000 0.071 0.000 1.003 84 A HN 0.770 nan 8.150 nan 0.000 0.497 85 T N -0.632 113.932 114.554 0.017 0.000 2.990 85 T HA 0.239 4.589 4.350 0.000 0.000 0.250 85 T C 0.677 175.375 174.700 -0.003 0.000 1.041 85 T CA 0.526 62.629 62.100 0.004 0.000 1.010 85 T CB -1.171 67.694 68.868 -0.004 0.000 1.003 85 T HN 1.294 nan 8.240 nan 0.000 0.499 86 V N 1.599 121.509 119.914 -0.007 0.000 2.872 86 V HA 0.362 4.482 4.120 0.000 0.000 0.307 86 V C 0.117 176.203 176.094 -0.014 0.000 1.072 86 V CA -0.555 61.734 62.300 -0.019 0.000 1.148 86 V CB 0.059 31.863 31.823 -0.033 0.000 0.954 86 V HN 0.250 nan 8.190 nan 0.000 0.490 87 T N 7.247 121.790 114.554 -0.018 0.000 2.779 87 T HA 0.320 4.670 4.350 0.000 0.000 0.296 87 T C -2.196 172.490 174.700 -0.023 0.000 0.938 87 T CA -0.352 61.740 62.100 -0.013 0.000 1.119 87 T CB 0.640 69.504 68.868 -0.007 0.000 0.891 87 T HN 0.843 nan 8.240 nan 0.000 0.526 88 P HA 0.134 nan 4.420 nan 0.000 0.271 88 P C -0.058 177.224 177.300 -0.029 0.000 1.220 88 P CA -0.341 62.739 63.100 -0.033 0.000 0.768 88 P CB 0.668 32.360 31.700 -0.015 0.000 0.848 89 S N 2.351 118.019 115.700 -0.054 0.000 2.549 89 S HA 0.304 4.774 4.470 0.000 0.000 0.286 89 S C 0.141 174.738 174.600 -0.005 0.000 1.314 89 S CA -0.103 58.086 58.200 -0.018 0.000 1.062 89 S CB -0.494 62.680 63.200 -0.042 0.000 0.865 89 S HN 0.561 nan 8.310 nan 0.000 0.498 90 S N 3.269 118.979 115.700 0.017 0.000 2.571 90 S HA 0.828 5.298 4.470 0.000 0.000 0.284 90 S C 0.108 174.725 174.600 0.028 0.000 1.128 90 S CA -0.099 58.112 58.200 0.018 0.000 0.970 90 S CB 1.018 64.227 63.200 0.014 0.000 1.039 90 S HN 1.830 nan 8.310 nan 0.000 0.485 91 G N 2.161 110.978 108.800 0.029 0.000 2.796 91 G HA2 -0.078 3.882 3.960 0.000 0.000 0.571 91 G HA3 -0.078 3.882 3.960 0.000 0.000 0.571 91 G C -1.107 173.818 174.900 0.042 0.000 1.370 91 G CA -0.924 44.194 45.100 0.030 0.000 0.856 91 G HN 0.903 nan 8.290 nan 0.000 0.538 92 Q N -0.639 119.182 119.800 0.036 0.000 2.297 92 Q HA 0.530 4.870 4.340 0.000 0.000 0.267 92 Q C -0.094 175.942 176.000 0.060 0.000 1.006 92 Q CA -0.017 55.812 55.803 0.044 0.000 0.896 92 Q CB 1.403 30.153 28.738 0.019 0.000 1.186 92 Q HN 0.425 nan 8.270 nan 0.000 0.392 93 L N 1.714 122.993 121.223 0.093 0.000 2.370 93 L HA 0.388 4.728 4.340 0.000 0.000 0.266 93 L C 0.533 177.509 176.870 0.176 0.000 1.002 93 L CA -0.499 54.401 54.840 0.099 0.000 0.818 93 L CB 1.818 43.921 42.059 0.074 0.000 1.325 93 L HN 0.690 nan 8.230 nan 0.000 0.418 94 T N -1.371 113.276 114.554 0.156 0.000 2.828 94 T HA 0.332 4.682 4.350 0.000 0.000 0.290 94 T C 1.383 176.122 174.700 0.066 0.000 1.019 94 T CA -0.569 61.661 62.100 0.217 0.000 1.031 94 T CB 0.724 69.677 68.868 0.141 0.000 1.001 94 T HN 0.236 nan 8.240 nan 0.000 0.531 95 V N 1.515 121.372 119.914 -0.096 0.000 2.332 95 V HA -0.152 3.968 4.120 0.000 0.000 0.248 95 V C 2.858 178.901 176.094 -0.086 0.000 1.055 95 V CA 2.287 64.500 62.300 -0.144 0.000 1.038 95 V CB -1.022 30.646 31.823 -0.259 0.000 0.651 95 V HN 1.040 nan 8.190 nan 0.000 0.450 96 K N -0.112 120.256 120.400 -0.054 0.000 2.044 96 K HA -0.288 4.032 4.320 0.000 0.000 0.210 96 K C 2.254 178.828 176.600 -0.044 0.000 1.049 96 K CA 2.103 58.375 56.287 -0.025 0.000 0.927 96 K CB -0.199 32.302 32.500 0.001 0.000 0.713 96 K HN 0.539 nan 8.250 nan 0.000 0.443 97 Q N -0.113 119.663 119.800 -0.040 0.000 2.124 97 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 97 Q C 2.228 178.141 176.000 -0.145 0.000 0.977 97 Q CA 1.894 57.664 55.803 -0.054 0.000 0.850 97 Q CB -0.096 28.635 28.738 -0.013 0.000 0.901 97 Q HN 0.419 nan 8.270 nan 0.000 0.429 98 M N 0.031 119.483 119.600 -0.245 0.000 2.080 98 M HA -0.209 4.271 4.480 0.000 0.000 0.260 98 M C 2.138 178.036 176.300 -0.670 0.000 1.068 98 M CA 1.556 56.464 55.300 -0.655 0.000 1.109 98 M CB -0.353 31.765 32.600 -0.802 0.000 1.342 98 M HN 0.221 nan 8.290 nan 0.000 0.405 99 I N -0.126 120.256 120.570 -0.313 0.000 2.252 99 I HA -0.257 3.913 4.170 0.000 0.000 0.245 99 I C 2.208 178.280 176.117 -0.076 0.000 1.102 99 I CA 1.386 62.606 61.300 -0.134 0.000 1.385 99 I CB -0.448 37.535 38.000 -0.027 0.000 1.064 99 I HN 0.340 nan 8.210 nan 0.000 0.414 100 E N 0.549 120.709 120.200 -0.067 0.000 2.085 100 E HA -0.295 4.055 4.350 0.000 0.000 0.194 100 E C 2.079 178.662 176.600 -0.029 0.000 0.994 100 E CA 1.453 57.840 56.400 -0.021 0.000 0.801 100 E CB -0.107 29.584 29.700 -0.014 0.000 0.743 100 E HN 0.462 nan 8.360 nan 0.000 0.453 101 E N 0.532 120.682 120.200 -0.084 0.000 2.051 101 E HA -0.213 4.137 4.350 0.000 0.000 0.192 101 E C 2.053 178.625 176.600 -0.048 0.000 0.991 101 E CA 1.015 57.380 56.400 -0.059 0.000 0.799 101 E CB -0.073 29.591 29.700 -0.060 0.000 0.748 101 E HN 0.228 nan 8.360 nan 0.000 0.449 102 A N 1.030 123.783 122.820 -0.112 0.000 1.883 102 A HA -0.187 4.133 4.320 0.000 0.000 0.217 102 A C 2.174 179.829 177.584 0.118 0.000 1.186 102 A CA 1.525 53.530 52.037 -0.053 0.000 0.624 102 A CB -0.701 18.249 19.000 -0.083 0.000 0.822 102 A HN 0.347 nan 8.150 nan 0.000 0.444 103 I N -0.217 120.443 120.570 0.150 0.000 2.163 103 I HA -0.312 3.858 4.170 0.000 0.000 0.243 103 I C 3.006 179.218 176.117 0.159 0.000 1.085 103 I CA 1.158 62.583 61.300 0.208 0.000 1.347 103 I CB -0.400 37.690 38.000 0.151 0.000 1.044 103 I HN 0.364 nan 8.210 nan 0.000 0.408 104 A N 0.781 123.651 122.820 0.083 0.000 1.883 104 A HA -0.284 4.036 4.320 0.000 0.000 0.217 104 A C 2.061 179.673 177.584 0.046 0.000 1.186 104 A CA 2.483 54.554 52.037 0.056 0.000 0.624 104 A CB -1.164 17.853 19.000 0.028 0.000 0.822 104 A HN 0.524 nan 8.150 nan 0.000 0.444 105 N N -1.688 117.021 118.700 0.015 0.000 2.084 105 N HA -0.168 4.572 4.740 0.000 0.000 0.190 105 N C 1.692 177.193 175.510 -0.014 0.000 1.030 105 N CA 1.338 54.368 53.050 -0.034 0.000 0.849 105 N CB -0.298 38.126 38.487 -0.104 0.000 1.012 105 N HN 0.722 nan 8.380 nan 0.000 0.423 106 H N 0.576 119.708 119.070 0.102 0.000 2.352 106 H HA -0.072 4.484 4.556 0.000 0.000 0.299 106 H C 1.772 177.148 175.328 0.080 0.000 1.097 106 H CA 1.296 57.437 56.048 0.155 0.000 1.311 106 H CB 0.168 30.093 29.762 0.273 0.000 1.377 106 H HN 0.311 nan 8.280 nan 0.000 0.504 107 E N 0.001 120.319 120.200 0.197 0.000 2.110 107 E HA -0.167 4.183 4.350 0.000 0.000 0.193 107 E C 2.012 178.646 176.600 0.058 0.000 0.988 107 E CA 0.783 57.254 56.400 0.117 0.000 0.804 107 E CB -0.036 29.721 29.700 0.096 0.000 0.745 107 E HN 0.238 nan 8.360 nan 0.000 0.458 108 L N 1.210 122.453 121.223 0.033 0.000 2.017 108 L HA -0.167 4.173 4.340 0.000 0.000 0.208 108 L C 2.043 178.895 176.870 -0.030 0.000 1.073 108 L CA 1.577 56.416 54.840 -0.001 0.000 0.745 108 L CB -0.359 41.694 42.059 -0.011 0.000 0.894 108 L HN 0.112 nan 8.230 nan 0.000 0.432 109 I N -0.889 119.641 120.570 -0.066 0.000 2.226 109 I HA -0.339 3.831 4.170 0.000 0.000 0.245 109 I C 2.428 178.469 176.117 -0.125 0.000 1.100 109 I CA 1.584 62.786 61.300 -0.164 0.000 1.374 109 I CB -0.303 37.462 38.000 -0.390 0.000 1.057 109 I HN 0.245 nan 8.210 nan 0.000 0.413 110 I N 0.274 120.828 120.570 -0.028 0.000 2.163 110 I HA -0.304 3.866 4.170 0.000 0.000 0.243 110 I C 2.571 178.787 176.117 0.164 0.000 1.085 110 I CA 1.676 63.036 61.300 0.100 0.000 1.347 110 I CB -0.597 37.498 38.000 0.158 0.000 1.044 110 I HN 0.231 nan 8.210 nan 0.000 0.408 111 T N 0.048 114.642 114.554 0.067 0.000 2.684 111 T HA -0.202 4.148 4.350 0.000 0.000 0.267 111 T C 1.775 176.490 174.700 0.024 0.000 1.036 111 T CA 1.488 63.611 62.100 0.037 0.000 1.148 111 T CB -0.279 68.588 68.868 -0.001 0.000 0.863 111 T HN 0.409 nan 8.240 nan 0.000 0.436 112 E N 0.598 120.778 120.200 -0.033 0.000 2.077 112 E HA -0.072 4.278 4.350 0.000 0.000 0.193 112 E C 2.287 178.772 176.600 -0.191 0.000 0.989 112 E CA 0.990 57.331 56.400 -0.097 0.000 0.800 112 E CB -0.209 29.424 29.700 -0.111 0.000 0.746 112 E HN 0.481 nan 8.360 nan 0.000 0.452 113 M N -0.246 119.235 119.600 -0.198 0.000 2.159 113 M HA -0.169 4.311 4.480 0.000 0.000 0.263 113 M C 1.976 178.121 176.300 -0.257 0.000 1.063 113 M CA 1.447 56.544 55.300 -0.339 0.000 1.110 113 M CB -0.344 32.137 32.600 -0.197 0.000 1.374 113 M HN 0.190 nan 8.290 nan 0.000 0.411 114 H N -0.189 118.816 119.070 -0.110 0.000 2.357 114 H HA -0.116 4.440 4.556 0.000 0.000 0.301 114 H C 2.145 177.433 175.328 -0.067 0.000 1.082 114 H CA 1.600 57.615 56.048 -0.056 0.000 1.342 114 H CB -0.083 29.662 29.762 -0.029 0.000 1.389 114 H HN 0.414 nan 8.280 nan 0.000 0.511 115 Q N 0.112 119.929 119.800 0.028 0.000 2.050 115 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 115 Q C 1.478 177.442 176.000 -0.060 0.000 0.980 115 Q CA 1.487 57.281 55.803 -0.016 0.000 0.840 115 Q CB 0.123 28.842 28.738 -0.031 0.000 0.898 115 Q HN 0.531 nan 8.270 nan 0.000 0.424 116 D N 0.313 120.604 120.400 -0.182 0.000 2.144 116 D HA -0.087 4.553 4.640 0.000 0.000 0.200 116 D C 1.740 178.023 176.300 -0.028 0.000 0.978 116 D CA 1.167 55.025 54.000 -0.238 0.000 0.833 116 D CB -0.189 40.176 40.800 -0.724 0.000 0.961 116 D HN 0.252 nan 8.370 nan 0.000 0.470 117 A N 0.960 123.769 122.820 -0.017 0.000 1.933 117 A HA -0.224 4.096 4.320 0.000 0.000 0.218 117 A C 2.127 179.765 177.584 0.091 0.000 1.175 117 A CA 1.830 53.959 52.037 0.154 0.000 0.628 117 A CB -0.576 18.468 19.000 0.073 0.000 0.814 117 A HN 0.286 nan 8.150 nan 0.000 0.444 118 E N -0.066 120.164 120.200 0.050 0.000 2.077 118 E HA -0.167 4.183 4.350 0.000 0.000 0.193 118 E C 1.843 178.470 176.600 0.044 0.000 0.989 118 E CA 1.317 57.743 56.400 0.044 0.000 0.800 118 E CB -0.261 29.461 29.700 0.036 0.000 0.746 118 E HN 0.654 nan 8.360 nan 0.000 0.452 119 I N 1.025 121.622 120.570 0.044 0.000 2.163 119 I HA -0.287 3.883 4.170 0.000 0.000 0.243 119 I C 2.620 178.774 176.117 0.062 0.000 1.085 119 I CA 1.109 62.437 61.300 0.047 0.000 1.347 119 I CB -0.438 37.588 38.000 0.042 0.000 1.044 119 I HN 0.231 nan 8.210 nan 0.000 0.408 120 A N 0.309 123.188 122.820 0.098 0.000 1.908 120 A HA -0.222 4.098 4.320 0.000 0.000 0.218 120 A C 2.384 179.999 177.584 0.050 0.000 1.181 120 A CA 2.546 54.635 52.037 0.086 0.000 0.627 120 A CB -1.136 17.937 19.000 0.121 0.000 0.818 120 A HN 0.393 nan 8.150 nan 0.000 0.445 121 T N -0.014 114.571 114.554 0.051 0.000 2.708 121 T HA -0.150 4.200 4.350 0.000 0.000 0.266 121 T C 1.750 176.465 174.700 0.026 0.000 1.037 121 T CA 1.694 63.814 62.100 0.034 0.000 1.146 121 T CB -0.302 68.587 68.868 0.034 0.000 0.865 121 T HN 0.663 nan 8.240 nan 0.000 0.435 122 E N 0.992 121.209 120.200 0.028 0.000 2.153 122 E HA -0.060 4.290 4.350 0.000 0.000 0.194 122 E C 2.300 178.911 176.600 0.018 0.000 0.988 122 E CA 0.951 57.363 56.400 0.021 0.000 0.811 122 E CB -0.159 29.554 29.700 0.021 0.000 0.746 122 E HN 0.463 nan 8.360 nan 0.000 0.466 123 A N 0.224 123.057 122.820 0.022 0.000 2.206 123 A HA 0.160 4.480 4.320 0.000 0.000 0.211 123 A C 1.819 179.410 177.584 0.012 0.000 1.158 123 A CA 0.918 52.965 52.037 0.017 0.000 0.761 123 A CB -0.398 18.615 19.000 0.021 0.000 0.801 123 A HN 0.353 nan 8.150 nan 0.000 0.473 124 G N -0.436 108.371 108.800 0.012 0.000 2.148 124 G HA2 -0.267 3.694 3.960 0.000 0.000 0.254 124 G HA3 -0.267 3.694 3.960 0.000 0.000 0.254 124 G C 0.072 174.974 174.900 0.002 0.000 0.981 124 G CA 0.420 45.523 45.100 0.007 0.000 0.670 124 G HN 0.569 nan 8.290 nan 0.000 0.528 125 D N 1.005 121.408 120.400 0.004 0.000 2.517 125 D HA 0.317 4.957 4.640 0.000 0.000 0.220 125 D C 2.153 178.447 176.300 -0.011 0.000 1.158 125 D CA -0.158 53.839 54.000 -0.006 0.000 0.992 125 D CB -0.616 40.181 40.800 -0.006 0.000 1.058 125 D HN 0.557 nan 8.370 nan 0.000 0.516 126 I N -0.110 120.453 120.570 -0.013 0.000 2.361 126 I HA 0.018 4.188 4.170 0.000 0.000 0.251 126 I C 1.902 178.001 176.117 -0.029 0.000 1.133 126 I CA 0.915 62.207 61.300 -0.014 0.000 1.413 126 I CB -0.320 37.674 38.000 -0.010 0.000 1.073 126 I HN 0.207 nan 8.210 nan 0.000 0.424 127 G N 1.251 110.026 108.800 -0.041 0.000 2.421 127 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 127 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 127 G C 1.562 176.400 174.900 -0.104 0.000 1.171 127 G CA 1.482 46.545 45.100 -0.062 0.000 0.775 127 G HN 0.421 nan 8.290 nan 0.000 0.543 128 T N 1.683 116.163 114.554 -0.123 0.000 2.777 128 T HA 0.066 4.416 4.350 0.000 0.000 0.266 128 T C 2.822 177.385 174.700 -0.228 0.000 1.040 128 T CA 1.400 63.358 62.100 -0.238 0.000 1.141 128 T CB -0.382 68.367 68.868 -0.198 0.000 0.868 128 T HN 0.369 nan 8.240 nan 0.000 0.444 129 A N 1.717 124.504 122.820 -0.055 0.000 1.917 129 A HA -0.216 4.104 4.320 0.000 0.000 0.219 129 A C 2.084 179.672 177.584 0.007 0.000 1.182 129 A CA 2.293 54.351 52.037 0.035 0.000 0.633 129 A CB -0.934 18.088 19.000 0.037 0.000 0.819 129 A HN 0.559 nan 8.150 nan 0.000 0.448 130 D N -0.981 119.398 120.400 -0.036 0.000 2.117 130 D HA -0.135 4.505 4.640 0.000 0.000 0.198 130 D C 1.777 178.047 176.300 -0.050 0.000 0.982 130 D CA 1.223 55.203 54.000 -0.034 0.000 0.828 130 D CB -0.165 40.613 40.800 -0.037 0.000 0.967 130 D HN 0.243 nan 8.370 nan 0.000 0.464 131 L N -0.181 120.971 121.223 -0.119 0.000 1.989 131 L HA -0.194 4.146 4.340 0.000 0.000 0.211 131 L C 1.952 178.782 176.870 -0.068 0.000 1.071 131 L CA 1.790 56.541 54.840 -0.149 0.000 0.749 131 L CB -1.116 40.773 42.059 -0.285 0.000 0.890 131 L HN 0.274 nan 8.230 nan 0.000 0.431 132 Y N -0.773 119.511 120.300 -0.027 0.000 2.224 132 Y HA -0.267 4.283 4.550 0.000 0.000 0.289 132 Y C 2.476 178.335 175.900 -0.069 0.000 1.146 132 Y CA 1.282 59.358 58.100 -0.040 0.000 1.182 132 Y CB -0.640 37.789 38.460 -0.051 0.000 0.983 132 Y HN 0.235 nan 8.280 nan 0.000 0.524 133 T N -0.137 114.466 114.554 0.082 0.000 2.746 133 T HA -0.222 4.128 4.350 0.000 0.000 0.267 133 T C 1.835 176.536 174.700 0.001 0.000 1.039 133 T CA 1.568 63.668 62.100 -0.001 0.000 1.142 133 T CB -0.249 68.616 68.868 -0.003 0.000 0.866 133 T HN 0.315 nan 8.240 nan 0.000 0.444 134 R N 0.633 121.139 120.500 0.010 0.000 2.057 134 R HA 0.068 4.409 4.340 0.000 0.000 0.229 134 R C 2.380 178.692 176.300 0.019 0.000 1.136 134 R CA 1.063 57.166 56.100 0.004 0.000 0.952 134 R CB -0.395 29.900 30.300 -0.008 0.000 0.848 134 R HN 0.328 nan 8.270 nan 0.000 0.430 135 L N 0.407 121.662 121.223 0.054 0.000 2.131 135 L HA -0.130 4.210 4.340 0.000 0.000 0.210 135 L C 2.509 179.470 176.870 0.152 0.000 1.092 135 L CA 0.766 55.663 54.840 0.095 0.000 0.759 135 L CB -0.464 41.692 42.059 0.161 0.000 0.903 135 L HN 0.174 nan 8.230 nan 0.000 0.435 136 V N -0.045 119.945 119.914 0.127 0.000 2.490 136 V HA -0.303 3.817 4.120 0.000 0.000 0.250 136 V C 2.415 178.573 176.094 0.107 0.000 1.061 136 V CA 1.763 64.140 62.300 0.128 0.000 1.064 136 V CB -0.172 31.631 31.823 -0.034 0.000 0.670 136 V HN 0.551 nan 8.190 nan 0.000 0.461 137 Q N -1.032 118.793 119.800 0.042 0.000 2.119 137 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 137 Q C 2.199 178.173 176.000 -0.044 0.000 0.972 137 Q CA 2.046 57.859 55.803 0.017 0.000 0.847 137 Q CB -0.307 28.433 28.738 0.004 0.000 0.903 137 Q HN 0.616 nan 8.270 nan 0.000 0.433 138 T N -0.207 114.276 114.554 -0.119 0.000 2.777 138 T HA -0.151 4.199 4.350 0.000 0.000 0.266 138 T C 1.314 175.660 174.700 -0.590 0.000 1.040 138 T CA 1.470 63.356 62.100 -0.357 0.000 1.141 138 T CB -0.282 68.363 68.868 -0.372 0.000 0.868 138 T HN 0.399 nan 8.240 nan 0.000 0.444 139 H N 1.058 119.987 119.070 -0.236 0.000 2.352 139 H HA -0.031 4.525 4.556 0.000 0.000 0.299 139 H C 2.621 177.880 175.328 -0.115 0.000 1.097 139 H CA 1.448 57.423 56.048 -0.121 0.000 1.311 139 H CB -0.028 29.820 29.762 0.143 0.000 1.377 139 H HN 0.393 nan 8.280 nan 0.000 0.504 140 Q N 0.213 120.065 119.800 0.087 0.000 2.124 140 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 140 Q C 2.202 178.292 176.000 0.150 0.000 0.977 140 Q CA 1.167 57.041 55.803 0.119 0.000 0.850 140 Q CB 0.079 28.888 28.738 0.118 0.000 0.901 140 Q HN 0.378 nan 8.270 nan 0.000 0.429 141 K N 0.256 120.702 120.400 0.076 0.000 2.025 141 K HA -0.189 4.131 4.320 0.000 0.000 0.207 141 K C 1.688 178.405 176.600 0.194 0.000 1.049 141 K CA 1.427 57.841 56.287 0.212 0.000 0.933 141 K CB -0.079 32.453 32.500 0.054 0.000 0.714 141 K HN 0.413 nan 8.250 nan 0.000 0.438 142 H N -0.457 118.534 119.070 -0.131 0.000 2.319 142 H HA -0.145 4.411 4.556 0.000 0.000 0.299 142 H C 2.429 177.703 175.328 -0.091 0.000 1.092 142 H CA 1.422 57.327 56.048 -0.239 0.000 1.302 142 H CB 0.005 29.464 29.762 -0.505 0.000 1.373 142 H HN 0.208 nan 8.280 nan 0.000 0.497 143 R N 0.578 121.096 120.500 0.029 0.000 2.091 143 R HA -0.198 4.142 4.340 0.000 0.000 0.238 143 R C 2.276 178.754 176.300 0.298 0.000 1.136 143 R CA 1.781 57.978 56.100 0.163 0.000 0.959 143 R CB -0.398 30.009 30.300 0.178 0.000 0.856 143 R HN 0.428 nan 8.270 nan 0.000 0.437 144 W N 0.954 122.362 121.300 0.180 0.000 2.333 144 W HA -0.188 4.472 4.660 0.000 0.000 0.316 144 W C 1.552 178.232 176.519 0.268 0.000 1.215 144 W CA 1.219 58.684 57.345 0.201 0.000 1.278 144 W CB -0.945 28.634 29.460 0.199 0.000 1.154 144 W HN 0.038 nan 8.180 nan 0.000 0.486 145 F N 0.517 120.297 119.950 -0.284 0.000 2.065 145 F HA -0.271 4.256 4.527 0.000 0.000 0.298 145 F C 2.362 178.167 175.800 0.007 0.000 1.112 145 F CA 1.754 59.535 58.000 -0.366 0.000 1.212 145 F CB -1.462 37.423 39.000 -0.192 0.000 0.975 145 F HN -0.160 nan 8.300 nan 0.000 0.476 146 L N 0.110 121.514 121.223 0.302 0.000 2.046 146 L HA -0.204 4.136 4.340 0.000 0.000 0.208 146 L C 2.244 179.259 176.870 0.241 0.000 1.077 146 L CA 1.717 56.720 54.840 0.272 0.000 0.747 146 L CB -1.392 40.809 42.059 0.237 0.000 0.896 146 L HN 0.140 nan 8.230 nan 0.000 0.432 147 K N -0.616 119.901 120.400 0.194 0.000 2.103 147 K HA -0.178 4.142 4.320 0.000 0.000 0.207 147 K C 1.885 178.551 176.600 0.109 0.000 1.048 147 K CA 1.030 57.413 56.287 0.159 0.000 0.930 147 K CB 0.017 32.630 32.500 0.188 0.000 0.716 147 K HN 0.261 nan 8.250 nan 0.000 0.444 148 E N 0.273 120.491 120.200 0.031 0.000 2.110 148 E HA -0.169 4.181 4.350 0.000 0.000 0.193 148 E C 1.827 178.344 176.600 -0.139 0.000 0.988 148 E CA 1.157 57.491 56.400 -0.109 0.000 0.804 148 E CB -0.275 29.219 29.700 -0.343 0.000 0.745 148 E HN 0.308 nan 8.360 nan 0.000 0.458 149 F N 0.119 120.009 119.950 -0.099 0.000 2.333 149 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 149 F C 1.917 177.690 175.800 -0.045 0.000 1.083 149 F CA 0.514 58.465 58.000 -0.082 0.000 1.395 149 F CB 0.046 38.998 39.000 -0.081 0.000 1.056 149 F HN 0.030 nan 8.300 nan 0.000 0.529 150 L N -0.819 120.484 121.223 0.132 0.000 2.567 150 L HA 0.286 4.626 4.340 0.000 0.000 0.225 150 L C 1.308 178.204 176.870 0.042 0.000 1.119 150 L CA -0.135 54.755 54.840 0.083 0.000 0.871 150 L CB -1.421 40.688 42.059 0.083 0.000 1.036 150 L HN -0.082 nan 8.230 nan 0.000 0.459 151 A N 0.629 123.460 122.820 0.018 0.000 2.386 151 A HA 0.445 4.765 4.320 0.000 0.000 0.248 151 A C 0.515 178.093 177.584 -0.011 0.000 1.082 151 A CA -0.190 51.848 52.037 0.001 0.000 0.789 151 A CB 0.241 19.233 19.000 -0.014 0.000 1.025 151 A HN 0.269 nan 8.150 nan 0.000 0.490 152 K N 0.305 120.701 120.400 -0.006 0.000 2.331 152 K HA 0.731 5.051 4.320 0.000 0.000 0.238 152 K C 0.450 177.042 176.600 -0.013 0.000 1.058 152 K CA -0.423 55.858 56.287 -0.009 0.000 0.871 152 K CB 0.890 33.390 32.500 0.000 0.000 1.292 152 K HN 1.877 nan 8.250 nan 0.000 0.470 153 G N 1.451 110.243 108.800 -0.013 0.000 2.160 153 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 153 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 153 G C 0.224 175.111 174.900 -0.021 0.000 1.022 153 G CA 0.736 45.828 45.100 -0.013 0.000 0.741 153 G HN 0.878 nan 8.290 nan 0.000 0.508 154 D N -1.108 119.274 120.400 -0.030 0.000 2.312 154 D HA 0.310 4.950 4.640 0.000 0.000 0.211 154 D C 2.066 178.347 176.300 -0.032 0.000 0.964 154 D CA 1.339 55.315 54.000 -0.040 0.000 0.877 154 D CB -0.423 40.340 40.800 -0.061 0.000 0.924 154 D HN 1.604 nan 8.370 nan 0.000 0.515 155 G N -0.454 108.332 108.800 -0.024 0.000 2.176 155 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 155 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 155 G C 0.825 175.714 174.900 -0.018 0.000 0.979 155 G CA 0.584 45.673 45.100 -0.018 0.000 0.641 155 G HN 0.420 nan 8.290 nan 0.000 0.530 156 L N -0.725 120.484 121.223 -0.023 0.000 2.519 156 L HA 0.335 4.675 4.340 0.000 0.000 0.194 156 L C 2.362 179.222 176.870 -0.016 0.000 1.072 156 L CA 1.208 56.035 54.840 -0.021 0.000 0.845 156 L CB 0.242 42.283 42.059 -0.029 0.000 1.138 156 L HN 0.544 nan 8.230 nan 0.000 0.487 157 V N -4.977 114.926 119.914 -0.019 0.000 3.382 157 V HA 0.378 4.498 4.120 0.000 0.000 0.296 157 V C 0.317 176.406 176.094 -0.008 0.000 1.529 157 V CA 0.236 62.530 62.300 -0.011 0.000 1.048 157 V CB 0.210 32.027 31.823 -0.009 0.000 0.878 157 V HN 0.318 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.692 115.700 -0.014 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 158 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517