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 3iyp_1_F DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTMIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 2 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 2 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 3 D N 0.194 120.550 120.400 -0.074 0.000 2.505 3 D HA 0.463 5.103 4.640 0.000 0.000 0.249 3 D C -0.665 175.579 176.300 -0.093 0.000 1.082 3 D CA -0.407 53.546 54.000 -0.079 0.000 0.839 3 D CB 1.367 42.132 40.800 -0.059 0.000 1.317 3 D HN 0.213 nan 8.370 nan 0.000 0.497 4 c N 2.234 120.743 118.600 -0.152 0.000 2.605 4 c HA 0.672 5.242 4.570 0.000 0.000 0.404 4 c C 1.602 175.802 174.090 0.183 0.000 1.284 4 c CA -0.379 55.827 56.329 -0.205 0.000 2.199 4 c CB 0.455 42.394 42.510 -0.953 0.000 2.647 4 c HN 0.693 nan 8.230 nan 0.000 0.604 5 G N 1.563 110.527 108.800 0.274 0.000 2.546 5 G HA2 0.438 4.398 3.960 0.000 0.000 0.239 5 G HA3 0.438 4.398 3.960 0.000 0.000 0.239 5 G C -0.333 175.030 174.900 0.772 0.000 1.476 5 G CA -0.680 44.650 45.100 0.384 0.000 1.064 5 G HN 0.723 nan 8.290 nan 0.000 0.561 6 L N 1.880 123.423 121.223 0.533 0.000 2.410 6 L HA 0.218 4.558 4.340 0.000 0.000 0.273 6 L C -1.793 175.215 176.870 0.230 0.000 1.152 6 L CA -1.375 53.736 54.840 0.452 0.000 0.855 6 L CB 0.809 43.016 42.059 0.245 0.000 1.129 6 L HN 0.224 nan 8.230 nan 0.000 0.463 7 P HA 0.015 nan 4.420 nan 0.000 0.270 7 P C -2.347 174.838 177.300 -0.192 0.000 1.216 7 P CA -0.591 62.051 63.100 -0.763 0.000 0.788 7 P CB -0.227 30.936 31.700 -0.896 0.000 0.883 8 P HA 0.086 nan 4.420 nan 0.000 0.272 8 P C -0.575 176.731 177.300 0.010 0.000 1.254 8 P CA 0.248 63.346 63.100 -0.003 0.000 0.795 8 P CB 0.301 31.994 31.700 -0.012 0.000 1.022 9 D N 0.058 120.449 120.400 -0.015 0.000 2.313 9 D HA 0.254 4.894 4.640 0.000 0.000 0.239 9 D C -0.957 175.276 176.300 -0.111 0.000 1.142 9 D CA 0.056 54.038 54.000 -0.030 0.000 0.847 9 D CB 0.457 41.247 40.800 -0.017 0.000 1.082 9 D HN -0.123 nan 8.370 nan 0.000 0.480 10 V N 5.872 125.681 119.914 -0.177 0.000 2.384 10 V HA 0.297 4.417 4.120 0.000 0.000 0.287 10 V C -2.097 173.872 176.094 -0.209 0.000 1.020 10 V CA -1.854 60.290 62.300 -0.259 0.000 0.850 10 V CB 1.734 33.255 31.823 -0.503 0.000 0.987 10 V HN 0.407 nan 8.190 nan 0.000 0.436 11 P HA 0.147 nan 4.420 nan 0.000 0.263 11 P C 0.321 177.390 177.300 -0.385 0.000 1.195 11 P CA 0.474 63.432 63.100 -0.235 0.000 0.762 11 P CB 0.121 31.705 31.700 -0.194 0.000 0.799 12 N N -0.464 117.979 118.700 -0.429 0.000 2.878 12 N HA -0.181 4.559 4.740 0.000 0.000 0.247 12 N C -0.225 174.983 175.510 -0.503 0.000 1.021 12 N CA 1.500 54.131 53.050 -0.698 0.000 0.873 12 N CB -1.726 35.921 38.487 -1.400 0.000 1.128 12 N HN 0.571 nan 8.380 nan 0.000 0.571 13 A N -0.079 122.569 122.820 -0.287 0.000 2.475 13 A HA 0.713 5.033 4.320 0.000 0.000 0.301 13 A C -0.805 176.831 177.584 0.087 0.000 1.059 13 A CA -0.436 51.545 52.037 -0.093 0.000 0.710 13 A CB 2.172 21.134 19.000 -0.064 0.000 1.288 13 A HN 0.020 nan 8.150 nan 0.000 0.408 14 Q N 1.983 121.874 119.800 0.153 0.000 2.309 14 Q HA 0.519 4.859 4.340 0.000 0.000 0.270 14 Q C -2.777 173.260 176.000 0.062 0.000 1.023 14 Q CA -2.190 53.686 55.803 0.121 0.000 0.758 14 Q CB 2.268 31.031 28.738 0.042 0.000 1.247 14 Q HN 0.516 nan 8.270 nan 0.000 0.455 15 P HA 0.079 nan 4.420 nan 0.000 0.267 15 P C -0.957 176.160 177.300 -0.304 0.000 1.205 15 P CA -0.055 62.703 63.100 -0.570 0.000 0.765 15 P CB 0.819 31.979 31.700 -0.900 0.000 0.828 16 A N 4.615 127.264 122.820 -0.284 0.000 2.666 16 A HA 0.197 4.517 4.320 0.000 0.000 0.301 16 A C 1.382 178.883 177.584 -0.138 0.000 1.470 16 A CA -0.343 51.603 52.037 -0.151 0.000 1.159 16 A CB -1.083 17.853 19.000 -0.108 0.000 1.116 16 A HN 0.529 nan 8.150 nan 0.000 0.548 17 L N 1.407 122.588 121.223 -0.069 0.000 2.034 17 L HA -0.009 4.331 4.340 0.000 0.000 0.203 17 L C 0.661 177.596 176.870 0.109 0.000 1.074 17 L CA 0.625 55.503 54.840 0.062 0.000 0.748 17 L CB -0.850 41.299 42.059 0.151 0.000 0.905 17 L HN 0.804 nan 8.230 nan 0.000 0.439 18 E N 0.236 120.474 120.200 0.062 0.000 2.369 18 E HA -0.199 4.151 4.350 0.000 0.000 0.165 18 E C 0.371 177.007 176.600 0.060 0.000 1.622 18 E CA 0.237 56.666 56.400 0.049 0.000 0.660 18 E CB -2.011 27.707 29.700 0.029 0.000 1.085 18 E HN 0.581 nan 8.360 nan 0.000 0.346 19 G N 1.435 110.267 108.800 0.053 0.000 4.864 19 G HA2 0.333 4.293 3.960 0.000 0.000 0.280 19 G HA3 0.333 4.293 3.960 0.000 0.000 0.280 19 G C 0.213 175.142 174.900 0.048 0.000 1.239 19 G CA -0.767 44.366 45.100 0.054 0.000 0.951 19 G HN 0.032 nan 8.290 nan 0.000 0.583 20 R N -0.703 119.839 120.500 0.070 0.000 2.995 20 R HA 0.609 4.949 4.340 0.000 0.000 0.287 20 R C 1.215 177.417 176.300 -0.163 0.000 1.168 20 R CA 0.412 56.477 56.100 -0.058 0.000 1.183 20 R CB 0.240 30.475 30.300 -0.108 0.000 1.157 20 R HN 0.084 nan 8.270 nan 0.000 0.577 21 T N -1.966 112.338 114.554 -0.417 0.000 3.254 21 T HA 0.127 4.477 4.350 0.000 0.000 0.267 21 T C -0.249 174.058 174.700 -0.655 0.000 0.946 21 T CA 0.018 61.897 62.100 -0.368 0.000 0.991 21 T CB 0.416 69.184 68.868 -0.166 0.000 1.205 21 T HN 0.369 nan 8.240 nan 0.000 0.494 22 S N 1.214 116.516 115.700 -0.664 0.000 2.449 22 S HA 0.693 5.163 4.470 0.000 0.000 0.310 22 S C -1.597 172.620 174.600 -0.639 0.000 1.096 22 S CA -0.597 57.290 58.200 -0.522 0.000 1.095 22 S CB 0.057 63.120 63.200 -0.229 0.000 1.007 22 S HN 0.232 nan 8.310 nan 0.000 0.474 23 F N 5.781 125.772 119.950 0.068 0.000 2.403 23 F HA 0.429 4.956 4.527 0.000 0.000 0.355 23 F C -1.981 173.791 175.800 -0.048 0.000 1.119 23 F CA -2.442 55.600 58.000 0.069 0.000 1.007 23 F CB 1.160 40.316 39.000 0.261 0.000 1.194 23 F HN 0.337 nan 8.300 nan 0.000 0.443 24 P HA -0.047 nan 4.420 nan 0.000 0.268 24 P C 0.052 177.345 177.300 -0.012 0.000 1.208 24 P CA -0.144 62.965 63.100 0.016 0.000 0.777 24 P CB 0.824 32.538 31.700 0.022 0.000 0.875 25 E N 1.530 121.695 120.200 -0.058 0.000 2.508 25 E HA -0.175 4.175 4.350 0.000 0.000 0.266 25 E C 0.181 176.758 176.600 -0.038 0.000 1.010 25 E CA 0.836 57.186 56.400 -0.083 0.000 0.955 25 E CB -0.104 29.555 29.700 -0.068 0.000 0.946 25 E HN 0.478 nan 8.360 nan 0.000 0.454 26 D N 1.156 121.532 120.400 -0.040 0.000 2.911 26 D HA -0.145 4.495 4.640 0.000 0.000 0.199 26 D C -0.476 175.850 176.300 0.043 0.000 1.041 26 D CA 0.955 54.957 54.000 0.003 0.000 1.013 26 D CB -1.394 39.408 40.800 0.004 0.000 1.093 26 D HN 0.385 nan 8.370 nan 0.000 0.431 27 T N 1.541 116.134 114.554 0.065 0.000 2.769 27 T HA 0.318 4.668 4.350 0.000 0.000 0.293 27 T C 0.475 175.304 174.700 0.216 0.000 0.931 27 T CA -0.111 62.079 62.100 0.150 0.000 1.139 27 T CB 1.618 70.636 68.868 0.249 0.000 0.881 27 T HN -0.098 nan 8.240 nan 0.000 0.532 28 V N 6.722 126.708 119.914 0.121 0.000 2.348 28 V HA 0.370 4.490 4.120 0.000 0.000 0.270 28 V C 0.272 176.344 176.094 -0.037 0.000 1.037 28 V CA -0.578 61.764 62.300 0.071 0.000 0.872 28 V CB 0.712 32.550 31.823 0.026 0.000 1.002 28 V HN 0.765 nan 8.190 nan 0.000 0.464 29 I N 4.269 124.742 120.570 -0.162 0.000 2.336 29 I HA 0.328 4.498 4.170 0.000 0.000 0.292 29 I C 0.471 176.361 176.117 -0.377 0.000 0.991 29 I CA 0.052 61.121 61.300 -0.384 0.000 1.227 29 I CB 1.823 39.354 38.000 -0.781 0.000 1.366 29 I HN 0.483 nan 8.210 nan 0.000 0.466 30 T N 5.569 119.935 114.554 -0.313 0.000 2.799 30 T HA 0.404 4.754 4.350 0.000 0.000 0.286 30 T C -0.646 173.877 174.700 -0.294 0.000 0.973 30 T CA -0.194 61.767 62.100 -0.231 0.000 1.035 30 T CB 0.397 69.191 68.868 -0.124 0.000 0.932 30 T HN 0.143 nan 8.240 nan 0.000 0.469 31 Y N 2.037 122.261 120.300 -0.127 0.000 2.310 31 Y HA 0.491 5.041 4.550 0.000 0.000 0.326 31 Y C 0.568 176.561 175.900 0.155 0.000 1.151 31 Y CA -0.649 57.462 58.100 0.019 0.000 1.195 31 Y CB 1.030 39.573 38.460 0.138 0.000 1.210 31 Y HN 0.336 nan 8.280 nan 0.000 0.483 32 K N 1.897 122.455 120.400 0.263 0.000 2.244 32 K HA 0.442 4.762 4.320 0.000 0.000 0.260 32 K C -1.099 175.600 176.600 0.164 0.000 0.951 32 K CA -0.413 55.997 56.287 0.205 0.000 0.826 32 K CB 1.057 33.617 32.500 0.101 0.000 1.108 32 K HN 0.619 nan 8.250 nan 0.000 0.433 33 c N 2.444 121.116 118.600 0.119 0.000 2.676 33 c HA 0.088 4.658 4.570 0.000 0.000 0.416 33 c C 0.622 174.734 174.090 0.036 0.000 1.299 33 c CA -0.522 55.792 56.329 -0.025 0.000 2.048 33 c CB -0.491 42.015 42.510 -0.006 0.000 2.713 33 c HN 0.712 nan 8.230 nan 0.000 0.624 34 E N 0.616 120.805 120.200 -0.019 0.000 2.371 34 E HA 0.136 4.486 4.350 0.000 0.000 0.257 34 E C 0.061 176.795 176.600 0.224 0.000 1.134 34 E CA -0.346 56.093 56.400 0.064 0.000 0.919 34 E CB 0.479 30.170 29.700 -0.015 0.000 1.025 34 E HN 0.633 nan 8.360 nan 0.000 0.438 35 E N 0.419 120.721 120.200 0.169 0.000 2.653 35 E HA -0.166 4.184 4.350 0.000 0.000 0.264 35 E C -0.384 176.326 176.600 0.182 0.000 0.949 35 E CA 0.803 57.292 56.400 0.149 0.000 0.953 35 E CB 0.195 29.953 29.700 0.096 0.000 0.925 35 E HN 0.549 nan 8.360 nan 0.000 0.475 36 S N 0.687 116.423 115.700 0.060 0.000 3.171 36 S HA -0.215 4.255 4.470 0.000 0.000 0.279 36 S C -0.755 173.624 174.600 -0.367 0.000 1.294 36 S CA 0.909 59.030 58.200 -0.131 0.000 1.077 36 S CB -1.223 61.864 63.200 -0.189 0.000 1.298 36 S HN 0.504 nan 8.310 nan 0.000 0.666 37 F N -0.053 119.897 119.950 0.001 0.000 2.578 37 F HA 0.691 5.218 4.527 0.000 0.000 0.311 37 F C -0.012 175.803 175.800 0.025 0.000 1.094 37 F CA -0.782 57.212 58.000 -0.009 0.000 0.923 37 F CB 1.949 40.913 39.000 -0.060 0.000 1.230 37 F HN -0.076 nan 8.300 nan 0.000 0.450 38 V N 2.706 122.766 119.914 0.243 0.000 2.789 38 V HA 0.349 4.469 4.120 0.000 0.000 0.311 38 V C -0.606 175.611 176.094 0.204 0.000 1.073 38 V CA -1.407 61.028 62.300 0.224 0.000 0.921 38 V CB 2.127 34.103 31.823 0.254 0.000 1.009 38 V HN 0.676 nan 8.190 nan 0.000 0.426 39 K N 4.771 125.257 120.400 0.143 0.000 2.451 39 K HA 0.243 4.563 4.320 0.000 0.000 0.280 39 K C -0.450 176.096 176.600 -0.090 0.000 1.020 39 K CA 0.029 56.398 56.287 0.136 0.000 1.008 39 K CB 0.558 33.222 32.500 0.273 0.000 0.917 39 K HN 0.633 nan 8.250 nan 0.000 0.478 40 I N 5.516 125.999 120.570 -0.145 0.000 2.505 40 I HA 0.047 4.217 4.170 0.000 0.000 0.287 40 I C -1.884 174.036 176.117 -0.327 0.000 1.104 40 I CA -2.177 58.834 61.300 -0.481 0.000 1.387 40 I CB 0.392 38.259 38.000 -0.222 0.000 1.404 40 I HN 0.438 nan 8.210 nan 0.000 0.528 41 P HA -0.033 nan 4.420 nan 0.000 0.263 41 P C 0.894 178.112 177.300 -0.136 0.000 1.175 41 P CA 0.755 63.719 63.100 -0.226 0.000 0.761 41 P CB 0.508 32.081 31.700 -0.211 0.000 0.794 42 G N 1.328 110.076 108.800 -0.088 0.000 2.179 42 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 42 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 42 G C 0.058 174.925 174.900 -0.056 0.000 0.977 42 G CA -0.225 44.837 45.100 -0.063 0.000 0.641 42 G HN 0.565 nan 8.290 nan 0.000 0.533 43 E N 0.191 120.359 120.200 -0.053 0.000 2.248 43 E HA 0.409 4.759 4.350 0.000 0.000 0.272 43 E C 0.109 176.651 176.600 -0.096 0.000 1.008 43 E CA -0.821 55.558 56.400 -0.036 0.000 0.856 43 E CB 1.109 30.827 29.700 0.031 0.000 1.120 43 E HN 0.188 nan 8.360 nan 0.000 0.397 44 K N 2.079 122.409 120.400 -0.118 0.000 2.436 44 K HA -0.058 4.262 4.320 0.000 0.000 0.282 44 K C 0.095 176.412 176.600 -0.473 0.000 1.044 44 K CA 0.304 56.469 56.287 -0.204 0.000 1.028 44 K CB 0.270 32.688 32.500 -0.137 0.000 0.919 44 K HN 0.418 nan 8.250 nan 0.000 0.474 45 D N 0.822 120.867 120.400 -0.593 0.000 2.479 45 D HA 0.021 4.661 4.640 0.000 0.000 0.218 45 D C -0.610 175.380 176.300 -0.517 0.000 1.177 45 D CA -0.339 52.973 54.000 -1.146 0.000 0.830 45 D CB 0.312 40.577 40.800 -0.892 0.000 1.014 45 D HN 0.251 nan 8.370 nan 0.000 0.503 46 S N -0.864 114.676 115.700 -0.267 0.000 2.607 46 S HA 0.759 5.229 4.470 0.000 0.000 0.273 46 S C -0.359 174.220 174.600 -0.034 0.000 1.148 46 S CA -0.573 57.571 58.200 -0.093 0.000 0.833 46 S CB 2.021 65.154 63.200 -0.112 0.000 1.130 46 S HN 0.324 nan 8.310 nan 0.000 0.470 47 V N -1.431 118.475 119.914 -0.014 0.000 3.155 47 V HA 0.922 5.042 4.120 0.000 0.000 0.313 47 V C -0.752 175.435 176.094 0.155 0.000 1.162 47 V CA -1.013 61.323 62.300 0.060 0.000 1.048 47 V CB 1.502 33.350 31.823 0.042 0.000 1.092 47 V HN 1.196 nan 8.190 nan 0.000 0.447 48 I N 0.418 121.202 120.570 0.356 0.000 2.752 48 I HA 0.552 4.722 4.170 0.000 0.000 0.295 48 I C -0.668 175.642 176.117 0.322 0.000 1.219 48 I CA -0.476 61.044 61.300 0.367 0.000 1.030 48 I CB 1.725 39.812 38.000 0.146 0.000 1.259 48 I HN 1.121 nan 8.210 nan 0.000 0.423 49 c N 8.488 127.067 118.600 -0.035 0.000 2.619 49 c HA 0.406 4.976 4.570 0.000 0.000 0.389 49 c C 0.131 174.077 174.090 -0.240 0.000 1.314 49 c CA -0.399 55.582 56.329 -0.581 0.000 1.678 49 c CB -1.397 40.664 42.510 -0.748 0.000 2.398 49 c HN 0.585 nan 8.230 nan 0.000 0.582 50 L N 4.682 125.788 121.223 -0.195 0.000 2.440 50 L HA 0.482 4.822 4.340 0.000 0.000 0.262 50 L C 0.580 177.381 176.870 -0.116 0.000 1.072 50 L CA -0.304 54.475 54.840 -0.101 0.000 0.798 50 L CB 0.257 42.288 42.059 -0.047 0.000 1.307 50 L HN 0.605 nan 8.230 nan 0.000 0.475 51 K N -0.113 120.244 120.400 -0.072 0.000 2.401 51 K HA 0.351 4.671 4.320 0.000 0.000 0.278 51 K C 0.502 177.063 176.600 -0.065 0.000 1.018 51 K CA 0.940 57.188 56.287 -0.065 0.000 0.981 51 K CB 0.136 32.611 32.500 -0.042 0.000 0.933 51 K HN 0.792 nan 8.250 nan 0.000 0.477 52 G N 2.153 110.912 108.800 -0.068 0.000 2.131 52 G HA2 -0.275 3.685 3.960 0.000 0.000 0.201 52 G HA3 -0.275 3.685 3.960 0.000 0.000 0.201 52 G C 0.099 174.951 174.900 -0.079 0.000 1.000 52 G CA 0.208 45.273 45.100 -0.058 0.000 0.680 52 G HN 0.838 nan 8.290 nan 0.000 0.514 53 S N -1.841 113.786 115.700 -0.122 0.000 3.559 53 S HA -0.266 4.204 4.470 0.000 0.000 0.369 53 S C 0.292 174.776 174.600 -0.194 0.000 0.987 53 S CA 2.199 60.293 58.200 -0.177 0.000 1.187 53 S CB -0.892 62.242 63.200 -0.110 0.000 0.914 53 S HN 1.575 nan 8.310 nan 0.000 0.480 54 Q N 0.241 119.921 119.800 -0.200 0.000 2.330 54 Q HA 0.580 4.920 4.340 0.000 0.000 0.269 54 Q C -0.751 175.169 176.000 -0.133 0.000 1.022 54 Q CA -0.717 55.018 55.803 -0.113 0.000 0.796 54 Q CB 0.891 29.607 28.738 -0.037 0.000 1.271 54 Q HN 0.586 nan 8.270 nan 0.000 0.450 55 W N 2.576 123.888 121.300 0.020 0.000 2.218 55 W HA 0.230 4.890 4.660 0.000 0.000 0.326 55 W C 0.879 177.401 176.519 0.006 0.000 1.276 55 W CA -0.492 56.860 57.345 0.011 0.000 1.210 55 W CB 0.988 30.457 29.460 0.017 0.000 1.143 55 W HN 0.665 nan 8.180 nan 0.000 0.563 56 S N 0.908 116.788 115.700 0.301 0.000 2.589 56 S HA -0.073 4.397 4.470 0.000 0.000 0.256 56 S C -0.291 174.388 174.600 0.132 0.000 1.383 56 S CA -0.524 57.772 58.200 0.159 0.000 0.983 56 S CB 0.538 63.812 63.200 0.124 0.000 0.908 56 S HN 0.502 nan 8.310 nan 0.000 0.572 57 D N -0.507 119.934 120.400 0.068 0.000 2.264 57 D HA 0.633 5.273 4.640 0.000 0.000 0.249 57 D C -0.504 175.797 176.300 0.001 0.000 1.070 57 D CA -0.320 53.702 54.000 0.036 0.000 0.912 57 D CB 0.609 41.422 40.800 0.020 0.000 1.193 57 D HN 0.564 nan 8.370 nan 0.000 0.427 58 I N 1.309 121.860 120.570 -0.031 0.000 2.842 58 I HA 0.330 4.500 4.170 0.000 0.000 0.297 58 I C -1.407 174.663 176.117 -0.079 0.000 1.380 58 I CA -0.439 60.813 61.300 -0.079 0.000 1.018 58 I CB 1.855 39.765 38.000 -0.151 0.000 1.311 58 I HN 0.434 nan 8.210 nan 0.000 0.439 59 E N 2.996 123.168 120.200 -0.046 0.000 2.445 59 E HA 0.355 4.705 4.350 0.000 0.000 0.273 59 E C -1.352 175.280 176.600 0.053 0.000 0.961 59 E CA -0.758 55.630 56.400 -0.021 0.000 0.807 59 E CB 1.790 31.483 29.700 -0.012 0.000 1.362 59 E HN 0.489 nan 8.360 nan 0.000 0.453 60 E N 0.828 121.030 120.200 0.003 0.000 2.694 60 E HA -0.065 4.285 4.350 0.000 0.000 0.250 60 E C -0.241 176.397 176.600 0.062 0.000 0.963 60 E CA 0.695 57.075 56.400 -0.033 0.000 0.949 60 E CB 0.115 29.764 29.700 -0.085 0.000 0.911 60 E HN 0.327 nan 8.360 nan 0.000 0.500 61 F N 0.216 120.110 119.950 -0.094 0.000 2.798 61 F HA 0.360 4.887 4.527 0.000 0.000 0.328 61 F C -0.253 175.529 175.800 -0.030 0.000 1.098 61 F CA -0.928 57.031 58.000 -0.068 0.000 1.172 61 F CB -0.091 38.860 39.000 -0.081 0.000 1.072 61 F HN 0.127 nan 8.300 nan 0.000 0.555 62 c N 2.387 120.681 118.600 -0.510 0.000 2.281 62 c HA 0.552 5.122 4.570 0.000 0.000 0.325 62 c C 0.087 174.237 174.090 0.099 0.000 1.282 62 c CA -0.645 55.518 56.329 -0.276 0.000 1.640 62 c CB -0.162 42.059 42.510 -0.483 0.000 2.288 62 c HN 0.418 nan 8.230 nan 0.000 0.507 63 N N 1.538 120.389 118.700 0.252 0.000 2.430 63 N HA 0.399 5.139 4.740 0.000 0.000 0.298 63 N C -0.243 175.359 175.510 0.155 0.000 1.130 63 N CA -0.575 52.637 53.050 0.271 0.000 0.894 63 N CB 0.956 39.622 38.487 0.298 0.000 1.209 63 N HN 0.546 nan 8.380 nan 0.000 0.503 64 R N 0.517 120.957 120.500 -0.099 0.000 2.570 64 R HA 0.263 4.603 4.340 0.000 0.000 0.277 64 R C -0.063 176.077 176.300 -0.268 0.000 1.039 64 R CA 0.054 55.890 56.100 -0.440 0.000 1.065 64 R CB 0.321 30.373 30.300 -0.414 0.000 0.964 64 R HN 0.554 nan 8.270 nan 0.000 0.428 65 S N 1.742 117.276 115.700 -0.277 0.000 2.570 65 S HA 0.289 4.759 4.470 0.000 0.000 0.270 65 S C -0.378 174.117 174.600 -0.176 0.000 1.149 65 S CA -1.001 57.076 58.200 -0.205 0.000 0.837 65 S CB 1.136 64.261 63.200 -0.125 0.000 1.124 65 S HN 0.634 nan 8.310 nan 0.000 0.465 66 c N 2.770 121.243 118.600 -0.212 0.000 2.656 66 c HA 0.513 5.083 4.570 0.000 0.000 0.391 66 c C 0.935 175.064 174.090 0.065 0.000 1.300 66 c CA -0.300 55.841 56.329 -0.314 0.000 2.302 66 c CB -0.054 41.812 42.510 -1.074 0.000 2.655 66 c HN 0.891 nan 8.230 nan 0.000 0.656 67 E N 0.737 120.998 120.200 0.103 0.000 2.410 67 E HA 0.130 4.480 4.350 0.000 0.000 0.255 67 E C -0.082 176.786 176.600 0.446 0.000 1.194 67 E CA -0.183 56.366 56.400 0.250 0.000 0.955 67 E CB 0.400 30.208 29.700 0.179 0.000 0.988 67 E HN 0.427 nan 8.360 nan 0.000 0.461 68 V N 3.792 123.916 119.914 0.351 0.000 2.694 68 V HA -0.037 4.083 4.120 0.000 0.000 0.306 68 V C -1.851 174.270 176.094 0.044 0.000 1.054 68 V CA -0.768 61.697 62.300 0.275 0.000 1.161 68 V CB 0.204 32.163 31.823 0.227 0.000 0.916 68 V HN 0.592 nan 8.190 nan 0.000 0.490 69 P HA -0.017 nan 4.420 nan 0.000 0.269 69 P C -0.086 177.010 177.300 -0.339 0.000 1.200 69 P CA 0.244 62.817 63.100 -0.877 0.000 0.779 69 P CB 0.085 31.192 31.700 -0.989 0.000 0.841 70 T N 0.923 115.290 114.554 -0.312 0.000 2.834 70 T HA 0.120 4.470 4.350 0.000 0.000 0.298 70 T C 0.373 175.033 174.700 -0.067 0.000 0.966 70 T CA -0.728 61.306 62.100 -0.110 0.000 1.141 70 T CB 0.185 69.000 68.868 -0.088 0.000 0.905 70 T HN 0.201 nan 8.240 nan 0.000 0.535 71 R N 3.200 123.678 120.500 -0.038 0.000 2.401 71 R HA 0.324 4.664 4.340 0.000 0.000 0.299 71 R C -0.530 175.722 176.300 -0.081 0.000 1.064 71 R CA -0.182 55.903 56.100 -0.026 0.000 1.000 71 R CB -0.014 30.281 30.300 -0.010 0.000 0.973 71 R HN 0.699 nan 8.270 nan 0.000 0.438 72 L N 3.155 124.306 121.223 -0.121 0.000 2.333 72 L HA 0.357 4.697 4.340 0.000 0.000 0.269 72 L C 1.384 178.137 176.870 -0.195 0.000 1.010 72 L CA -0.903 53.814 54.840 -0.205 0.000 0.818 72 L CB 1.574 43.416 42.059 -0.361 0.000 1.306 72 L HN 0.519 nan 8.230 nan 0.000 0.430 73 N N 0.277 118.846 118.700 -0.217 0.000 2.250 73 N HA -0.107 4.633 4.740 0.000 0.000 0.181 73 N C 1.626 176.807 175.510 -0.549 0.000 1.017 73 N CA 1.467 54.387 53.050 -0.217 0.000 0.866 73 N CB 0.163 38.599 38.487 -0.086 0.000 0.985 73 N HN 0.759 nan 8.380 nan 0.000 0.429 74 S N -0.182 115.064 115.700 -0.755 0.000 2.414 74 S HA 0.272 4.742 4.470 0.000 0.000 0.227 74 S C 0.898 175.044 174.600 -0.757 0.000 1.022 74 S CA 0.100 57.496 58.200 -1.339 0.000 0.958 74 S CB 0.270 63.011 63.200 -0.765 0.000 0.797 74 S HN 0.290 nan 8.310 nan 0.000 0.493 75 A N 1.338 123.914 122.820 -0.407 0.000 2.498 75 A HA 0.758 5.078 4.320 0.000 0.000 0.298 75 A C -0.313 177.318 177.584 0.079 0.000 1.075 75 A CA -0.578 51.415 52.037 -0.074 0.000 0.714 75 A CB 1.619 20.728 19.000 0.181 0.000 1.299 75 A HN 0.519 nan 8.150 nan 0.000 0.407 76 S N 0.929 116.747 115.700 0.197 0.000 2.568 76 S HA 0.729 5.199 4.470 0.000 0.000 0.302 76 S C -0.490 174.235 174.600 0.208 0.000 1.082 76 S CA -0.703 57.617 58.200 0.201 0.000 1.009 76 S CB 1.086 64.332 63.200 0.077 0.000 1.069 76 S HN 0.746 nan 8.310 nan 0.000 0.500 77 L N 1.778 123.006 121.223 0.009 0.000 2.461 77 L HA 0.411 4.751 4.340 0.000 0.000 0.272 77 L C 0.370 177.188 176.870 -0.087 0.000 1.197 77 L CA 0.683 55.352 54.840 -0.285 0.000 0.836 77 L CB 0.106 41.992 42.059 -0.289 0.000 1.105 77 L HN 0.804 nan 8.230 nan 0.000 0.477 78 K N 1.933 122.307 120.400 -0.044 0.000 2.123 78 K HA 0.373 4.693 4.320 0.000 0.000 0.248 78 K C -0.577 176.025 176.600 0.004 0.000 0.969 78 K CA -0.701 55.600 56.287 0.023 0.000 0.882 78 K CB 1.031 33.564 32.500 0.056 0.000 1.080 78 K HN 0.545 nan 8.250 nan 0.000 0.441 79 Q N 2.055 121.805 119.800 -0.082 0.000 2.392 79 Q HA 0.067 4.407 4.340 0.000 0.000 0.262 79 Q C -1.783 173.963 176.000 -0.425 0.000 1.003 79 Q CA -1.433 54.263 55.803 -0.178 0.000 0.888 79 Q CB 0.304 28.973 28.738 -0.116 0.000 1.260 79 Q HN 0.380 nan 8.270 nan 0.000 0.435 80 P HA -0.047 nan 4.420 nan 0.000 0.257 80 P C 0.284 177.470 177.300 -0.190 0.000 1.241 80 P CA 0.537 63.457 63.100 -0.301 0.000 0.816 80 P CB 0.124 31.680 31.700 -0.240 0.000 1.150 81 Y N 0.195 120.507 120.300 0.021 0.000 2.219 81 Y HA -0.219 4.331 4.550 0.000 0.000 0.283 81 Y C 2.310 178.243 175.900 0.055 0.000 1.191 81 Y CA 0.305 58.449 58.100 0.074 0.000 1.199 81 Y CB -1.488 36.937 38.460 -0.058 0.000 0.972 81 Y HN -0.081 nan 8.280 nan 0.000 0.527 82 I N 0.324 120.953 120.570 0.099 0.000 2.657 82 I HA -0.251 3.919 4.170 0.000 0.000 0.261 82 I C 1.717 177.876 176.117 0.071 0.000 1.212 82 I CA 2.058 63.390 61.300 0.054 0.000 1.453 82 I CB -0.138 37.869 38.000 0.011 0.000 1.092 82 I HN 0.384 nan 8.210 nan 0.000 0.452 83 T N -3.998 110.601 114.554 0.075 0.000 3.111 83 T HA 0.268 4.618 4.350 0.000 0.000 0.284 83 T C 0.579 175.322 174.700 0.072 0.000 0.983 83 T CA -0.430 61.709 62.100 0.064 0.000 0.900 83 T CB -0.092 68.791 68.868 0.025 0.000 1.132 83 T HN 0.165 nan 8.240 nan 0.000 0.531 84 Q N 1.900 121.771 119.800 0.118 0.000 2.312 84 Q HA 0.466 4.806 4.340 0.000 0.000 0.236 84 Q C 0.707 176.669 176.000 -0.063 0.000 0.965 84 Q CA 0.037 55.840 55.803 -0.001 0.000 0.894 84 Q CB 0.787 29.515 28.738 -0.016 0.000 1.225 84 Q HN 0.705 nan 8.270 nan 0.000 0.478 85 N N -0.989 117.531 118.700 -0.299 0.000 2.075 85 N HA -0.013 4.727 4.740 0.000 0.000 0.226 85 N C -0.837 174.448 175.510 -0.375 0.000 1.343 85 N CA -0.329 52.614 53.050 -0.178 0.000 0.881 85 N CB 0.321 38.830 38.487 0.037 0.000 1.100 85 N HN 0.451 nan 8.380 nan 0.000 0.495 86 Y N 1.381 121.286 120.300 -0.658 0.000 2.594 86 Y HA 0.417 4.967 4.550 0.000 0.000 0.342 86 Y C -1.218 174.357 175.900 -0.542 0.000 1.010 86 Y CA -1.037 56.811 58.100 -0.420 0.000 1.270 86 Y CB 0.073 38.410 38.460 -0.205 0.000 1.125 86 Y HN -0.051 nan 8.280 nan 0.000 0.513 87 F N 8.127 127.920 119.950 -0.262 0.000 2.449 87 F HA 0.351 4.878 4.527 0.000 0.000 0.329 87 F C -2.218 173.305 175.800 -0.462 0.000 1.245 87 F CA -2.497 55.351 58.000 -0.253 0.000 1.193 87 F CB 0.362 39.386 39.000 0.040 0.000 1.425 87 F HN 0.397 nan 8.300 nan 0.000 0.544 88 P HA -0.022 nan 4.420 nan 0.000 0.269 88 P C 0.178 177.329 177.300 -0.248 0.000 1.215 88 P CA 0.050 62.894 63.100 -0.426 0.000 0.780 88 P CB 1.369 32.805 31.700 -0.439 0.000 0.898 89 V N 2.156 121.941 119.914 -0.214 0.000 2.584 89 V HA 0.169 4.289 4.120 0.000 0.000 0.303 89 V C 1.836 177.852 176.094 -0.129 0.000 1.035 89 V CA 2.273 64.460 62.300 -0.189 0.000 1.172 89 V CB -0.720 31.011 31.823 -0.154 0.000 0.896 89 V HN 1.110 nan 8.190 nan 0.000 0.486 90 G N 3.665 112.393 108.800 -0.120 0.000 2.231 90 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 90 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 90 G C 0.315 175.204 174.900 -0.019 0.000 0.996 90 G CA -0.055 45.010 45.100 -0.059 0.000 0.645 90 G HN 0.737 nan 8.290 nan 0.000 0.498 91 T N 1.352 115.894 114.554 -0.021 0.000 2.902 91 T HA 0.441 4.791 4.350 0.000 0.000 0.301 91 T C 0.131 174.920 174.700 0.148 0.000 1.012 91 T CA 0.426 62.584 62.100 0.095 0.000 1.151 91 T CB 2.147 71.137 68.868 0.204 0.000 0.946 91 T HN 0.510 nan 8.240 nan 0.000 0.542 92 V N 5.129 125.114 119.914 0.117 0.000 2.444 92 V HA 0.470 4.590 4.120 0.000 0.000 0.294 92 V C 0.145 176.109 176.094 -0.216 0.000 1.022 92 V CA -0.772 61.548 62.300 0.033 0.000 0.850 92 V CB 1.639 33.468 31.823 0.009 0.000 0.992 92 V HN 0.817 nan 8.190 nan 0.000 0.426 93 V N 2.192 121.840 119.914 -0.442 0.000 2.850 93 V HA 0.770 4.890 4.120 0.000 0.000 0.315 93 V C -0.413 175.192 176.094 -0.816 0.000 1.064 93 V CA -0.723 60.868 62.300 -1.182 0.000 0.979 93 V CB 1.941 33.055 31.823 -1.182 0.000 1.039 93 V HN 0.904 nan 8.190 nan 0.000 0.452 94 E N 0.844 120.529 120.200 -0.858 0.000 2.222 94 E HA 0.555 4.905 4.350 0.000 0.000 0.267 94 E C -1.901 174.489 176.600 -0.349 0.000 0.884 94 E CA -0.698 55.490 56.400 -0.354 0.000 0.764 94 E CB 1.977 31.627 29.700 -0.084 0.000 1.169 94 E HN 0.746 nan 8.360 nan 0.000 0.413 95 Y N 1.123 121.269 120.300 -0.258 0.000 2.534 95 Y HA 0.291 4.841 4.550 0.000 0.000 0.329 95 Y C 0.024 175.882 175.900 -0.071 0.000 1.154 95 Y CA -0.598 57.425 58.100 -0.128 0.000 1.192 95 Y CB 1.584 40.022 38.460 -0.038 0.000 1.275 95 Y HN 0.446 nan 8.280 nan 0.000 0.491 96 E N 0.081 120.395 120.200 0.189 0.000 2.234 96 E HA 0.447 4.797 4.350 0.000 0.000 0.266 96 E C -1.370 175.322 176.600 0.153 0.000 0.877 96 E CA -0.865 55.611 56.400 0.127 0.000 0.758 96 E CB 1.213 30.954 29.700 0.068 0.000 1.170 96 E HN 0.483 nan 8.360 nan 0.000 0.415 97 c N 3.112 121.801 118.600 0.147 0.000 2.502 97 c HA 0.026 4.596 4.570 0.000 0.000 0.404 97 c C 1.251 175.377 174.090 0.059 0.000 1.409 97 c CA 0.074 56.470 56.329 0.112 0.000 1.648 97 c CB -0.901 41.686 42.510 0.128 0.000 2.571 97 c HN 0.735 nan 8.230 nan 0.000 0.601 98 R N 3.393 123.890 120.500 -0.006 0.000 2.745 98 R HA 0.384 4.724 4.340 0.000 0.000 0.251 98 R C -2.308 174.038 176.300 0.077 0.000 1.257 98 R CA -0.586 55.516 56.100 0.004 0.000 1.102 98 R CB 0.089 30.334 30.300 -0.091 0.000 1.151 98 R HN 0.525 nan 8.270 nan 0.000 0.571 99 P HA 0.227 nan 4.420 nan 0.000 0.307 99 P C -1.431 175.732 177.300 -0.229 0.000 1.417 99 P CA -0.537 62.521 63.100 -0.070 0.000 0.973 99 P CB 1.930 33.589 31.700 -0.068 0.000 1.048 100 G N 3.099 111.430 108.800 -0.782 0.000 2.603 100 G HA2 0.551 4.511 3.960 0.000 0.000 0.324 100 G HA3 0.551 4.511 3.960 0.000 0.000 0.324 100 G C -1.348 173.228 174.900 -0.539 0.000 1.178 100 G CA -0.256 44.492 45.100 -0.586 0.000 1.023 100 G HN 0.325 nan 8.290 nan 0.000 0.482 101 Y N 0.716 120.875 120.300 -0.234 0.000 2.602 101 Y HA 0.694 5.244 4.550 0.000 0.000 0.342 101 Y C 0.576 176.430 175.900 -0.077 0.000 1.029 101 Y CA -1.199 56.826 58.100 -0.125 0.000 1.080 101 Y CB 2.464 40.874 38.460 -0.084 0.000 1.284 101 Y HN 0.589 nan 8.280 nan 0.000 0.485 102 R N 0.964 121.528 120.500 0.106 0.000 2.686 102 R HA 0.601 4.941 4.340 0.000 0.000 0.283 102 R C -1.089 175.267 176.300 0.092 0.000 0.978 102 R CA -1.215 54.924 56.100 0.065 0.000 0.897 102 R CB 1.564 31.872 30.300 0.014 0.000 1.192 102 R HN 0.443 nan 8.270 nan 0.000 0.457 103 R N 1.476 122.032 120.500 0.093 0.000 2.570 103 R HA 0.003 4.343 4.340 0.000 0.000 0.277 103 R C -0.409 175.947 176.300 0.092 0.000 1.039 103 R CA -0.016 56.155 56.100 0.119 0.000 1.065 103 R CB 0.731 31.091 30.300 0.100 0.000 0.964 103 R HN 0.658 nan 8.270 nan 0.000 0.428 104 E N 4.878 125.147 120.200 0.115 0.000 2.014 104 E HA 0.231 4.581 4.350 0.000 0.000 0.275 104 E C -1.789 174.858 176.600 0.078 0.000 0.997 104 E CA -2.285 54.164 56.400 0.082 0.000 0.804 104 E CB 1.094 30.841 29.700 0.078 0.000 1.090 104 E HN 0.200 nan 8.360 nan 0.000 0.401 105 P HA -0.184 nan 4.420 nan 0.000 0.218 105 P C 0.588 177.910 177.300 0.037 0.000 1.146 105 P CA 1.271 64.395 63.100 0.039 0.000 0.820 105 P CB 0.164 31.881 31.700 0.028 0.000 0.778 106 S N -2.280 113.444 115.700 0.040 0.000 2.603 106 S HA 0.106 4.576 4.470 0.000 0.000 0.220 106 S C 0.686 175.312 174.600 0.043 0.000 0.967 106 S CA 0.223 58.444 58.200 0.034 0.000 0.920 106 S CB -0.585 62.632 63.200 0.029 0.000 0.773 106 S HN 0.044 nan 8.310 nan 0.000 0.529 107 L N 0.219 121.481 121.223 0.064 0.000 2.371 107 L HA 0.530 4.870 4.340 0.000 0.000 0.262 107 L C -0.159 176.750 176.870 0.065 0.000 1.006 107 L CA -0.717 54.173 54.840 0.083 0.000 0.818 107 L CB 2.066 44.205 42.059 0.133 0.000 1.354 107 L HN -0.085 nan 8.230 nan 0.000 0.415 108 S N 1.816 117.532 115.700 0.026 0.000 2.523 108 S HA 0.331 4.801 4.470 0.000 0.000 0.275 108 S C -1.900 172.530 174.600 -0.282 0.000 1.281 108 S CA -1.067 57.087 58.200 -0.077 0.000 1.050 108 S CB 0.818 63.983 63.200 -0.058 0.000 0.937 108 S HN 0.397 nan 8.310 nan 0.000 0.492 109 P HA 0.223 nan 4.420 nan 0.000 0.249 109 P C -0.741 176.100 177.300 -0.764 0.000 1.544 109 P CA -0.033 62.251 63.100 -1.360 0.000 0.932 109 P CB -0.055 31.186 31.700 -0.765 0.000 1.524 110 K N 0.102 120.260 120.400 -0.404 0.000 2.267 110 K HA 0.661 4.981 4.320 0.000 0.000 0.246 110 K C -0.457 176.090 176.600 -0.088 0.000 0.954 110 K CA -0.810 55.354 56.287 -0.206 0.000 0.824 110 K CB 2.191 34.602 32.500 -0.149 0.000 1.167 110 K HN -0.030 nan 8.250 nan 0.000 0.431 111 L N 0.959 122.151 121.223 -0.051 0.000 2.370 111 L HA 0.526 4.866 4.340 0.000 0.000 0.266 111 L C -0.748 176.236 176.870 0.190 0.000 1.002 111 L CA -0.758 54.127 54.840 0.075 0.000 0.818 111 L CB 2.592 44.688 42.059 0.063 0.000 1.325 111 L HN 0.640 nan 8.230 nan 0.000 0.418 112 T N -0.147 114.556 114.554 0.248 0.000 2.856 112 T HA 0.175 4.525 4.350 0.000 0.000 0.283 112 T C -0.718 174.034 174.700 0.086 0.000 1.008 112 T CA -0.386 61.819 62.100 0.176 0.000 0.997 112 T CB 1.721 70.622 68.868 0.055 0.000 0.992 112 T HN 0.590 nan 8.240 nan 0.000 0.454 113 c N 5.787 124.271 118.600 -0.193 0.000 2.289 113 c HA 0.504 5.074 4.570 0.000 0.000 0.340 113 c C 0.343 174.229 174.090 -0.340 0.000 1.152 113 c CA -0.756 55.197 56.329 -0.626 0.000 1.650 113 c CB -2.487 39.514 42.510 -0.849 0.000 2.203 113 c HN 0.635 nan 8.230 nan 0.000 0.511 114 L N 5.177 126.233 121.223 -0.278 0.000 2.468 114 L HA 0.202 4.542 4.340 0.000 0.000 0.253 114 L C 1.669 178.426 176.870 -0.187 0.000 1.237 114 L CA 0.677 55.412 54.840 -0.175 0.000 0.823 114 L CB 0.201 42.187 42.059 -0.121 0.000 1.124 114 L HN 0.614 nan 8.230 nan 0.000 0.504 115 Q N 0.612 120.333 119.800 -0.133 0.000 2.226 115 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 115 Q C 1.150 177.069 176.000 -0.135 0.000 0.975 115 Q CA 1.240 56.969 55.803 -0.124 0.000 0.866 115 Q CB -0.407 28.280 28.738 -0.086 0.000 0.915 115 Q HN 0.690 nan 8.270 nan 0.000 0.440 116 N N 0.670 119.292 118.700 -0.129 0.000 2.421 116 N HA -0.058 4.682 4.740 0.000 0.000 0.201 116 N C -0.103 175.311 175.510 -0.159 0.000 1.198 116 N CA 0.165 53.142 53.050 -0.122 0.000 0.838 116 N CB -0.156 38.277 38.487 -0.090 0.000 1.011 116 N HN 0.278 nan 8.380 nan 0.000 0.463 117 L N -2.290 118.801 121.223 -0.220 0.000 4.040 117 L HA -0.282 4.058 4.340 0.000 0.000 0.410 117 L C -0.320 176.366 176.870 -0.307 0.000 1.187 117 L CA 0.735 55.404 54.840 -0.286 0.000 0.956 117 L CB -1.758 40.159 42.059 -0.237 0.000 2.022 117 L HN 0.251 nan 8.230 nan 0.000 0.897 118 K N -0.626 119.609 120.400 -0.275 0.000 2.221 118 K HA 0.449 4.769 4.320 0.000 0.000 0.258 118 K C -0.513 175.934 176.600 -0.256 0.000 0.944 118 K CA -0.446 55.718 56.287 -0.205 0.000 0.823 118 K CB 1.011 33.458 32.500 -0.088 0.000 1.113 118 K HN 0.063 nan 8.250 nan 0.000 0.431 119 W N 2.417 123.676 121.300 -0.067 0.000 2.218 119 W HA 0.097 4.757 4.660 0.000 0.000 0.326 119 W C 0.549 177.037 176.519 -0.052 0.000 1.276 119 W CA -0.346 56.955 57.345 -0.074 0.000 1.210 119 W CB 0.727 30.137 29.460 -0.083 0.000 1.143 119 W HN 0.531 nan 8.180 nan 0.000 0.563 120 S N 1.271 117.099 115.700 0.214 0.000 2.563 120 S HA 0.028 4.498 4.470 0.000 0.000 0.284 120 S C 0.249 174.913 174.600 0.107 0.000 1.331 120 S CA -0.779 57.489 58.200 0.113 0.000 1.047 120 S CB 0.603 63.856 63.200 0.089 0.000 0.859 120 S HN 0.444 nan 8.310 nan 0.000 0.514 121 T N 2.548 117.139 114.554 0.061 0.000 2.866 121 T HA 0.348 4.698 4.350 0.000 0.000 0.293 121 T C 0.536 175.261 174.700 0.042 0.000 1.005 121 T CA 0.453 62.577 62.100 0.040 0.000 1.162 121 T CB -0.331 68.550 68.868 0.021 0.000 0.968 121 T HN 0.938 nan 8.240 nan 0.000 0.530 122 A N 4.370 127.202 122.820 0.020 0.000 2.327 122 A HA 0.623 4.943 4.320 0.000 0.000 0.283 122 A C 0.605 178.183 177.584 -0.010 0.000 1.127 122 A CA -0.753 51.298 52.037 0.022 0.000 0.810 122 A CB 0.344 19.312 19.000 -0.054 0.000 1.066 122 A HN 0.818 nan 8.150 nan 0.000 0.492 123 V N -0.087 119.852 119.914 0.043 0.000 3.488 123 V HA 0.597 4.717 4.120 0.000 0.000 0.291 123 V C 0.113 176.118 176.094 -0.149 0.000 1.163 123 V CA -0.576 61.721 62.300 -0.005 0.000 0.971 123 V CB 0.481 32.344 31.823 0.067 0.000 1.245 123 V HN 0.687 nan 8.190 nan 0.000 0.456 124 E N 0.644 120.774 120.200 -0.117 0.000 2.364 124 E HA 0.274 4.624 4.350 0.000 0.000 0.270 124 E C 0.532 177.043 176.600 -0.149 0.000 1.398 124 E CA -0.182 56.101 56.400 -0.196 0.000 1.721 124 E CB -0.693 28.952 29.700 -0.092 0.000 1.525 124 E HN 0.703 nan 8.360 nan 0.000 0.446 125 F N -2.176 117.749 119.950 -0.041 0.000 2.333 125 F HA -0.001 4.526 4.527 0.000 0.000 0.300 125 F C 0.516 176.310 175.800 -0.010 0.000 1.083 125 F CA -0.589 57.395 58.000 -0.026 0.000 1.395 125 F CB -0.296 38.683 39.000 -0.035 0.000 1.056 125 F HN -0.026 nan 8.300 nan 0.000 0.529 126 c N 3.131 121.586 118.600 -0.241 0.000 2.344 126 c HA 0.539 5.109 4.570 0.000 0.000 0.326 126 c C -0.006 174.094 174.090 0.018 0.000 1.201 126 c CA -1.310 54.995 56.329 -0.039 0.000 1.410 126 c CB 0.159 42.619 42.510 -0.083 0.000 2.070 126 c HN 0.485 nan 8.230 nan 0.000 0.445 127 K N 2.074 122.540 120.400 0.109 0.000 2.211 127 K HA 0.630 4.950 4.320 0.000 0.000 0.237 127 K C -0.623 176.032 176.600 0.093 0.000 1.002 127 K CA -0.668 55.691 56.287 0.120 0.000 0.885 127 K CB 1.131 33.651 32.500 0.034 0.000 1.136 127 K HN 0.378 nan 8.250 nan 0.000 0.448 128 K N 1.411 121.773 120.400 -0.063 0.000 2.412 128 K HA 0.052 4.372 4.320 0.000 0.000 0.281 128 K C -0.601 175.883 176.600 -0.193 0.000 1.027 128 K CA 0.001 56.091 56.287 -0.329 0.000 0.989 128 K CB 0.533 32.912 32.500 -0.202 0.000 0.935 128 K HN 0.356 nan 8.250 nan 0.000 0.475 129 K N 1.430 121.680 120.400 -0.251 0.000 2.412 129 K HA 0.012 4.332 4.320 0.000 0.000 0.281 129 K C 0.131 176.657 176.600 -0.124 0.000 1.027 129 K CA 0.048 56.238 56.287 -0.162 0.000 0.989 129 K CB 0.991 33.371 32.500 -0.200 0.000 0.935 129 K HN 0.370 nan 8.250 nan 0.000 0.475 130 S N 2.275 117.917 115.700 -0.096 0.000 2.545 130 S HA 0.134 4.604 4.470 0.000 0.000 0.275 130 S C 0.048 174.565 174.600 -0.138 0.000 1.299 130 S CA -0.925 57.219 58.200 -0.092 0.000 1.048 130 S CB 0.362 63.533 63.200 -0.048 0.000 0.938 130 S HN 0.620 nan 8.310 nan 0.000 0.496 131 c N 5.247 123.712 118.600 -0.225 0.000 2.580 131 c HA 0.517 5.087 4.570 0.000 0.000 0.371 131 c C -2.008 171.993 174.090 -0.149 0.000 1.308 131 c CA -1.372 54.718 56.329 -0.399 0.000 2.428 131 c CB -0.015 41.859 42.510 -1.061 0.000 2.529 131 c HN 0.705 nan 8.230 nan 0.000 0.657 132 P HA 0.069 nan 4.420 nan 0.000 0.269 132 P C -0.790 176.741 177.300 0.386 0.000 1.215 132 P CA 0.028 63.218 63.100 0.150 0.000 0.780 132 P CB 0.283 32.094 31.700 0.185 0.000 0.898 133 N N 3.057 121.906 118.700 0.248 0.000 2.440 133 N HA -0.008 4.732 4.740 0.000 0.000 0.265 133 N C -1.448 174.200 175.510 0.230 0.000 1.239 133 N CA -1.100 52.084 53.050 0.222 0.000 0.909 133 N CB -0.326 38.229 38.487 0.114 0.000 1.066 133 N HN 0.192 nan 8.380 nan 0.000 0.474 134 P HA -0.047 nan 4.420 nan 0.000 0.218 134 P C 0.652 177.912 177.300 -0.067 0.000 1.147 134 P CA 1.743 64.770 63.100 -0.122 0.000 0.827 134 P CB -0.201 31.353 31.700 -0.243 0.000 0.778 135 G N -0.749 108.046 108.800 -0.009 0.000 2.513 135 G HA2 -0.169 3.791 3.960 0.000 0.000 0.227 135 G HA3 -0.169 3.791 3.960 0.000 0.000 0.227 135 G C -0.992 173.886 174.900 -0.037 0.000 1.176 135 G CA 0.004 45.093 45.100 -0.018 0.000 0.967 135 G HN 0.572 nan 8.290 nan 0.000 0.587 136 E N -0.718 119.448 120.200 -0.056 0.000 2.366 136 E HA 0.616 4.966 4.350 0.000 0.000 0.278 136 E C -1.307 175.237 176.600 -0.093 0.000 0.923 136 E CA -0.988 55.374 56.400 -0.063 0.000 0.761 136 E CB 1.698 31.367 29.700 -0.051 0.000 1.231 136 E HN 0.647 nan 8.360 nan 0.000 0.443 137 I N 3.203 123.713 120.570 -0.100 0.000 2.355 137 I HA 0.335 4.505 4.170 0.000 0.000 0.288 137 I C 0.014 176.049 176.117 -0.137 0.000 0.999 137 I CA -1.060 60.160 61.300 -0.132 0.000 1.163 137 I CB 1.287 39.203 38.000 -0.141 0.000 1.316 137 I HN 0.357 nan 8.210 nan 0.000 0.454 138 R N 6.365 126.776 120.500 -0.147 0.000 2.473 138 R HA 0.012 4.352 4.340 0.000 0.000 0.315 138 R C 0.391 176.526 176.300 -0.275 0.000 0.972 138 R CA 0.535 56.530 56.100 -0.175 0.000 1.047 138 R CB -0.657 29.552 30.300 -0.151 0.000 0.932 138 R HN 0.669 nan 8.270 nan 0.000 0.411 139 N N 1.156 119.664 118.700 -0.320 0.000 2.747 139 N HA -0.184 4.556 4.740 0.000 0.000 0.249 139 N C -0.095 175.199 175.510 -0.359 0.000 1.107 139 N CA 1.524 54.265 53.050 -0.515 0.000 0.707 139 N CB -0.885 36.879 38.487 -1.205 0.000 1.054 139 N HN 0.768 nan 8.380 nan 0.000 0.555 140 G N -0.839 107.840 108.800 -0.200 0.000 2.866 140 G HA2 0.712 4.672 3.960 0.000 0.000 0.289 140 G HA3 0.712 4.672 3.960 0.000 0.000 0.289 140 G C -1.301 173.561 174.900 -0.063 0.000 1.396 140 G CA -0.395 44.638 45.100 -0.112 0.000 0.848 140 G HN 0.071 nan 8.290 nan 0.000 0.515 141 Q N -0.866 118.924 119.800 -0.016 0.000 2.345 141 Q HA 0.495 4.835 4.340 0.000 0.000 0.275 141 Q C -1.256 174.772 176.000 0.046 0.000 1.063 141 Q CA -0.594 55.208 55.803 -0.002 0.000 0.819 141 Q CB 3.063 31.793 28.738 -0.014 0.000 1.356 141 Q HN 0.465 nan 8.270 nan 0.000 0.418 142 I N 1.491 122.077 120.570 0.027 0.000 2.339 142 I HA 0.237 4.407 4.170 0.000 0.000 0.290 142 I C -0.655 175.418 176.117 -0.073 0.000 0.994 142 I CA -0.644 60.668 61.300 0.021 0.000 1.191 142 I CB 1.371 39.387 38.000 0.026 0.000 1.343 142 I HN 0.475 nan 8.210 nan 0.000 0.458 143 D N 6.432 126.745 120.400 -0.145 0.000 2.313 143 D HA 0.305 4.945 4.640 0.000 0.000 0.239 143 D C -0.700 175.494 176.300 -0.176 0.000 1.142 143 D CA -0.143 53.770 54.000 -0.144 0.000 0.847 143 D CB 1.356 42.066 40.800 -0.150 0.000 1.082 143 D HN 0.155 nan 8.370 nan 0.000 0.480 144 V N 7.575 127.419 119.914 -0.117 0.000 2.239 144 V HA 0.251 4.371 4.120 0.000 0.000 0.267 144 V C -1.067 174.981 176.094 -0.077 0.000 1.056 144 V CA -0.944 61.298 62.300 -0.097 0.000 0.830 144 V CB 0.830 32.622 31.823 -0.051 0.000 1.090 144 V HN 0.604 nan 8.190 nan 0.000 0.459 145 P HA 0.087 nan 4.420 nan 0.000 0.218 145 P C 0.846 178.111 177.300 -0.059 0.000 1.152 145 P CA 0.936 63.989 63.100 -0.078 0.000 0.826 145 P CB 0.597 32.238 31.700 -0.099 0.000 0.790 146 G N -0.837 107.929 108.800 -0.057 0.000 4.566 146 G HA2 0.501 4.461 3.960 0.000 0.000 0.276 146 G HA3 0.501 4.461 3.960 0.000 0.000 0.276 146 G C 0.354 175.241 174.900 -0.021 0.000 1.248 146 G CA 0.135 45.211 45.100 -0.040 0.000 0.858 146 G HN 0.456 nan 8.290 nan 0.000 0.549 147 G N 0.801 109.599 108.800 -0.005 0.000 2.692 147 G HA2 -0.148 3.812 3.960 0.000 0.000 0.248 147 G HA3 -0.148 3.812 3.960 0.000 0.000 0.248 147 G C 0.783 175.729 174.900 0.077 0.000 1.340 147 G CA 0.403 45.517 45.100 0.023 0.000 0.896 147 G HN 1.537 nan 8.290 nan 0.000 0.570 148 I N -2.495 118.134 120.570 0.098 0.000 4.160 148 I HA 0.478 4.648 4.170 0.000 0.000 0.325 148 I C 0.757 176.851 176.117 -0.038 0.000 1.455 148 I CA -0.660 60.754 61.300 0.189 0.000 1.142 148 I CB -0.193 38.013 38.000 0.344 0.000 1.262 148 I HN 0.356 nan 8.210 nan 0.000 0.483 149 L N 0.877 122.071 121.223 -0.049 0.000 2.476 149 L HA 0.252 4.592 4.340 0.000 0.000 0.255 149 L C 0.334 177.138 176.870 -0.110 0.000 1.218 149 L CA -0.484 54.305 54.840 -0.086 0.000 0.819 149 L CB 0.183 42.207 42.059 -0.059 0.000 1.119 149 L HN 0.175 nan 8.230 nan 0.000 0.485 150 F N 0.988 120.784 119.950 -0.256 0.000 2.604 150 F HA 0.179 4.706 4.527 0.000 0.000 0.393 150 F C 1.175 176.876 175.800 -0.164 0.000 1.043 150 F CA 1.164 59.014 58.000 -0.252 0.000 1.227 150 F CB 0.222 39.028 39.000 -0.324 0.000 1.016 150 F HN 0.660 nan 8.300 nan 0.000 0.556 151 G N 3.383 111.757 108.800 -0.711 0.000 2.195 151 G HA2 -0.175 3.785 3.960 0.000 0.000 0.246 151 G HA3 -0.175 3.785 3.960 0.000 0.000 0.246 151 G C 0.183 174.960 174.900 -0.205 0.000 0.984 151 G CA -0.080 44.673 45.100 -0.578 0.000 0.633 151 G HN 1.355 nan 8.290 nan 0.000 0.525 152 A N -0.171 122.558 122.820 -0.151 0.000 2.332 152 A HA 0.756 5.076 4.320 0.000 0.000 0.258 152 A C 0.526 178.072 177.584 -0.063 0.000 1.087 152 A CA 1.248 53.243 52.037 -0.070 0.000 0.802 152 A CB 0.607 19.605 19.000 -0.003 0.000 1.042 152 A HN 0.810 nan 8.150 nan 0.000 0.489 153 T N 0.952 115.390 114.554 -0.193 0.000 2.893 153 T HA 0.626 4.976 4.350 0.000 0.000 0.291 153 T C -0.371 174.125 174.700 -0.340 0.000 1.028 153 T CA -0.076 61.736 62.100 -0.479 0.000 0.995 153 T CB 1.063 69.380 68.868 -0.918 0.000 1.051 153 T HN 0.822 nan 8.240 nan 0.000 0.470 154 I N -0.447 119.840 120.570 -0.471 0.000 2.619 154 I HA 0.822 4.992 4.170 0.000 0.000 0.292 154 I C -0.227 175.392 176.117 -0.830 0.000 1.100 154 I CA -0.931 60.031 61.300 -0.562 0.000 1.043 154 I CB 2.386 39.999 38.000 -0.646 0.000 1.239 154 I HN 0.643 nan 8.210 nan 0.000 0.420 155 S N 4.292 119.559 115.700 -0.722 0.000 2.621 155 S HA 0.796 5.266 4.470 0.000 0.000 0.302 155 S C -0.907 173.221 174.600 -0.786 0.000 1.093 155 S CA -0.576 57.181 58.200 -0.739 0.000 1.017 155 S CB 1.384 64.374 63.200 -0.351 0.000 1.077 155 S HN 0.563 nan 8.310 nan 0.000 0.517 156 F N 0.706 120.594 119.950 -0.103 0.000 2.561 156 F HA 0.777 5.304 4.527 0.000 0.000 0.321 156 F C 0.578 176.339 175.800 -0.065 0.000 1.065 156 F CA -0.644 57.300 58.000 -0.093 0.000 0.934 156 F CB 2.515 41.461 39.000 -0.090 0.000 1.215 156 F HN 0.928 nan 8.300 nan 0.000 0.471 157 S N -0.270 115.513 115.700 0.138 0.000 2.596 157 S HA 0.763 5.233 4.470 0.000 0.000 0.270 157 S C -1.703 172.920 174.600 0.039 0.000 1.155 157 S CA -0.880 57.357 58.200 0.061 0.000 0.827 157 S CB 1.438 64.650 63.200 0.019 0.000 1.130 157 S HN 0.701 nan 8.310 nan 0.000 0.467 158 c N 1.601 120.218 118.600 0.028 0.000 2.507 158 c HA 0.579 5.149 4.570 0.000 0.000 0.319 158 c C 0.702 174.809 174.090 0.028 0.000 1.208 158 c CA -0.781 55.559 56.329 0.018 0.000 1.619 158 c CB 0.527 43.074 42.510 0.060 0.000 2.230 158 c HN 1.034 nan 8.230 nan 0.000 0.492 159 N N 0.682 119.394 118.700 0.019 0.000 2.340 159 N HA 0.129 4.869 4.740 0.000 0.000 0.236 159 N C -0.159 175.419 175.510 0.113 0.000 1.296 159 N CA 0.073 53.160 53.050 0.061 0.000 0.896 159 N CB 0.341 38.862 38.487 0.056 0.000 1.127 159 N HN 0.655 nan 8.380 nan 0.000 0.442 160 T N 0.542 115.110 114.554 0.022 0.000 2.867 160 T HA 0.268 4.618 4.350 0.000 0.000 0.297 160 T C 1.356 175.886 174.700 -0.283 0.000 0.989 160 T CA 0.648 62.636 62.100 -0.187 0.000 1.159 160 T CB 0.392 69.094 68.868 -0.276 0.000 0.928 160 T HN 0.832 nan 8.240 nan 0.000 0.538 161 G N 1.937 110.446 108.800 -0.485 0.000 2.179 161 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 161 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 161 G C -0.297 174.183 174.900 -0.700 0.000 0.990 161 G CA -0.537 44.220 45.100 -0.572 0.000 0.646 161 G HN 0.695 nan 8.290 nan 0.000 0.517 162 Y N 0.033 120.233 120.300 -0.168 0.000 2.462 162 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 162 Y C 0.270 176.122 175.900 -0.081 0.000 0.976 162 Y CA -1.056 56.964 58.100 -0.134 0.000 1.044 162 Y CB 1.827 40.221 38.460 -0.110 0.000 1.230 162 Y HN -0.002 nan 8.280 nan 0.000 0.455 163 K N 3.285 123.748 120.400 0.105 0.000 2.206 163 K HA 0.441 4.761 4.320 0.000 0.000 0.264 163 K C -1.171 175.603 176.600 0.290 0.000 0.967 163 K CA -0.738 55.654 56.287 0.174 0.000 0.844 163 K CB 1.333 33.986 32.500 0.255 0.000 1.099 163 K HN 0.792 nan 8.250 nan 0.000 0.441 164 L N 4.415 125.777 121.223 0.232 0.000 2.367 164 L HA 0.290 4.630 4.340 0.000 0.000 0.275 164 L C -1.295 175.771 176.870 0.326 0.000 1.129 164 L CA -0.248 54.725 54.840 0.220 0.000 0.839 164 L CB 0.177 42.296 42.059 0.100 0.000 1.133 164 L HN 0.507 nan 8.230 nan 0.000 0.453 165 F N 4.692 124.624 119.950 -0.030 0.000 2.500 165 F HA 0.732 5.259 4.527 0.000 0.000 0.349 165 F C 0.604 176.380 175.800 -0.041 0.000 1.127 165 F CA -0.089 57.895 58.000 -0.028 0.000 0.998 165 F CB 1.294 40.278 39.000 -0.026 0.000 1.237 165 F HN 0.667 nan 8.300 nan 0.000 0.439 166 G N 1.264 110.079 108.800 0.026 0.000 2.250 166 G HA2 0.163 4.123 3.960 0.000 0.000 0.252 166 G HA3 0.163 4.123 3.960 0.000 0.000 0.252 166 G C -0.931 173.979 174.900 0.017 0.000 1.325 166 G CA -0.538 44.569 45.100 0.011 0.000 1.091 166 G HN 0.749 nan 8.290 nan 0.000 0.476 167 S N -0.767 114.959 115.700 0.043 0.000 2.592 167 S HA 0.516 4.986 4.470 0.000 0.000 0.271 167 S C 1.265 176.005 174.600 0.234 0.000 1.326 167 S CA 0.855 59.129 58.200 0.123 0.000 1.024 167 S CB 1.457 64.757 63.200 0.168 0.000 0.921 167 S HN 1.820 nan 8.310 nan 0.000 0.527 168 T N -1.809 112.873 114.554 0.212 0.000 3.086 168 T HA 0.350 4.700 4.350 0.000 0.000 0.250 168 T C 0.578 175.346 174.700 0.112 0.000 1.074 168 T CA 0.148 62.374 62.100 0.210 0.000 0.988 168 T CB -0.706 68.210 68.868 0.081 0.000 0.988 168 T HN 1.011 nan 8.240 nan 0.000 0.530 169 S N -0.676 115.105 115.700 0.135 0.000 2.611 169 S HA 0.707 5.177 4.470 0.000 0.000 0.268 169 S C -1.283 173.358 174.600 0.068 0.000 1.156 169 S CA -0.795 57.289 58.200 -0.195 0.000 0.817 169 S CB 1.865 64.994 63.200 -0.120 0.000 1.122 169 S HN 0.160 nan 8.310 nan 0.000 0.466 170 S N -0.014 115.619 115.700 -0.112 0.000 2.533 170 S HA 0.770 5.240 4.470 0.000 0.000 0.271 170 S C -2.100 172.591 174.600 0.153 0.000 1.143 170 S CA -0.598 57.709 58.200 0.178 0.000 0.891 170 S CB 0.606 63.930 63.200 0.207 0.000 1.105 170 S HN 0.542 nan 8.310 nan 0.000 0.468 171 F N 1.802 121.911 119.950 0.266 0.000 2.480 171 F HA 0.453 4.980 4.527 0.000 0.000 0.329 171 F C 0.642 176.620 175.800 0.298 0.000 1.091 171 F CA -0.822 57.326 58.000 0.246 0.000 0.972 171 F CB 1.346 40.403 39.000 0.093 0.000 1.150 171 F HN 0.593 nan 8.300 nan 0.000 0.467 172 c N 6.544 125.291 118.600 0.246 0.000 2.365 172 c HA 0.534 5.104 4.570 0.000 0.000 0.412 172 c C -0.256 173.851 174.090 0.029 0.000 1.023 172 c CA -0.647 55.587 56.329 -0.159 0.000 1.287 172 c CB -2.543 39.634 42.510 -0.556 0.000 1.675 172 c HN 0.471 nan 8.230 nan 0.000 0.520 173 L N 5.728 127.028 121.223 0.128 0.000 2.431 173 L HA 0.504 4.844 4.340 0.000 0.000 0.260 173 L C 0.619 177.627 176.870 0.229 0.000 1.098 173 L CA -0.583 54.381 54.840 0.207 0.000 0.800 173 L CB 0.666 42.816 42.059 0.151 0.000 1.210 173 L HN 0.529 nan 8.230 nan 0.000 0.465 174 I N 0.318 121.059 120.570 0.284 0.000 2.396 174 I HA 0.209 4.379 4.170 0.000 0.000 0.289 174 I C -0.370 175.763 176.117 0.026 0.000 1.056 174 I CA 0.464 61.791 61.300 0.045 0.000 1.365 174 I CB 0.952 38.893 38.000 -0.097 0.000 1.407 174 I HN 0.479 nan 8.210 nan 0.000 0.509 175 S N 5.981 121.675 115.700 -0.009 0.000 2.594 175 S HA 0.649 5.119 4.470 0.000 0.000 0.322 175 S C 0.617 175.208 174.600 -0.015 0.000 1.085 175 S CA 0.359 58.560 58.200 0.002 0.000 1.116 175 S CB 0.574 63.782 63.200 0.014 0.000 0.979 175 S HN 1.260 nan 8.310 nan 0.000 0.465 176 G N 4.024 112.818 108.800 -0.010 0.000 2.672 176 G HA2 -0.375 3.585 3.960 0.000 0.000 0.332 176 G HA3 -0.375 3.585 3.960 0.000 0.000 0.332 176 G C 1.179 176.061 174.900 -0.030 0.000 1.213 176 G CA 1.025 46.117 45.100 -0.014 0.000 0.980 176 G HN 1.525 nan 8.290 nan 0.000 0.548 177 S N -0.419 115.263 115.700 -0.030 0.000 2.593 177 S HA 0.632 5.102 4.470 0.000 0.000 0.217 177 S C 0.735 175.300 174.600 -0.058 0.000 0.966 177 S CA 1.217 59.394 58.200 -0.038 0.000 0.914 177 S CB 0.264 63.449 63.200 -0.025 0.000 0.776 177 S HN 1.318 nan 8.310 nan 0.000 0.523 178 S N -0.124 115.533 115.700 -0.072 0.000 2.661 178 S HA 0.533 5.003 4.470 0.000 0.000 0.268 178 S C -1.108 173.421 174.600 -0.118 0.000 1.162 178 S CA -0.479 57.661 58.200 -0.100 0.000 0.817 178 S CB 1.436 64.590 63.200 -0.077 0.000 1.141 178 S HN 0.650 nan 8.310 nan 0.000 0.477 179 V N 1.233 121.059 119.914 -0.146 0.000 2.465 179 V HA 0.857 4.977 4.120 0.000 0.000 0.279 179 V C -0.658 175.342 176.094 -0.156 0.000 1.045 179 V CA -0.179 62.043 62.300 -0.130 0.000 0.938 179 V CB 1.105 32.850 31.823 -0.131 0.000 0.986 179 V HN 0.657 nan 8.190 nan 0.000 0.467 180 Q N 3.353 123.083 119.800 -0.116 0.000 2.389 180 Q HA 0.502 4.842 4.340 0.000 0.000 0.277 180 Q C -1.290 174.677 176.000 -0.054 0.000 1.082 180 Q CA -0.613 55.124 55.803 -0.110 0.000 0.810 180 Q CB 1.986 30.725 28.738 0.001 0.000 1.374 180 Q HN 0.884 nan 8.270 nan 0.000 0.422 181 W N 1.960 123.312 121.300 0.088 0.000 2.264 181 W HA 0.051 4.711 4.660 0.000 0.000 0.331 181 W C 1.618 178.207 176.519 0.117 0.000 1.364 181 W CA 0.405 57.814 57.345 0.107 0.000 1.253 181 W CB 0.630 30.153 29.460 0.105 0.000 1.215 181 W HN 0.796 nan 8.180 nan 0.000 0.561 182 S N 0.842 116.797 115.700 0.424 0.000 2.348 182 S HA -0.150 4.320 4.470 0.000 0.000 0.221 182 S C 0.006 174.752 174.600 0.243 0.000 1.033 182 S CA 0.937 59.309 58.200 0.286 0.000 1.010 182 S CB -0.243 63.131 63.200 0.289 0.000 0.891 182 S HN 0.460 nan 8.310 nan 0.000 0.442 183 D N 2.672 123.237 120.400 0.276 0.000 2.252 183 D HA 0.588 5.228 4.640 0.000 0.000 0.245 183 D C -2.607 173.788 176.300 0.157 0.000 1.009 183 D CA -1.958 52.160 54.000 0.196 0.000 0.870 183 D CB 1.015 41.937 40.800 0.202 0.000 1.251 183 D HN 0.170 nan 8.370 nan 0.000 0.460 184 P HA 0.127 nan 4.420 nan 0.000 0.274 184 P C -0.361 176.840 177.300 -0.165 0.000 1.256 184 P CA -0.716 62.380 63.100 -0.008 0.000 0.795 184 P CB 0.694 32.389 31.700 -0.008 0.000 1.038 185 L N 2.597 123.665 121.223 -0.258 0.000 2.455 185 L HA 0.211 4.551 4.340 0.000 0.000 0.272 185 L C -1.444 175.177 176.870 -0.414 0.000 1.174 185 L CA -0.981 53.552 54.840 -0.511 0.000 0.869 185 L CB -1.117 40.723 42.059 -0.365 0.000 1.130 185 L HN 0.396 nan 8.230 nan 0.000 0.474 186 P HA 0.203 nan 4.420 nan 0.000 0.289 186 P C -1.042 176.152 177.300 -0.178 0.000 1.299 186 P CA -0.627 62.309 63.100 -0.274 0.000 0.766 186 P CB 0.766 32.317 31.700 -0.249 0.000 1.226 187 E N -1.255 118.913 120.200 -0.053 0.000 2.222 187 E HA 0.406 4.756 4.350 0.000 0.000 0.267 187 E C -1.344 175.253 176.600 -0.006 0.000 0.884 187 E CA -0.666 55.707 56.400 -0.044 0.000 0.764 187 E CB 1.106 30.791 29.700 -0.024 0.000 1.169 187 E HN 0.292 nan 8.360 nan 0.000 0.413 188 c N 4.783 123.345 118.600 -0.064 0.000 2.250 188 c HA 0.384 4.954 4.570 0.000 0.000 0.319 188 c C -0.194 173.884 174.090 -0.021 0.000 1.124 188 c CA -0.770 55.542 56.329 -0.028 0.000 1.527 188 c CB -1.039 41.407 42.510 -0.106 0.000 2.001 188 c HN 0.590 nan 8.230 nan 0.000 0.435 189 R N 1.545 121.999 120.500 -0.076 0.000 2.349 189 R HA 0.505 4.845 4.340 0.000 0.000 0.299 189 R C -0.186 176.060 176.300 -0.091 0.000 1.027 189 R CA -0.388 55.621 56.100 -0.151 0.000 0.958 189 R CB 1.349 31.373 30.300 -0.461 0.000 1.047 189 R HN 0.648 nan 8.270 nan 0.000 0.468 190 E N 3.129 123.235 120.200 -0.155 0.000 2.529 190 E HA -0.032 4.318 4.350 0.000 0.000 0.259 190 E C -0.234 175.922 176.600 -0.741 0.000 0.966 190 E CA -0.052 56.005 56.400 -0.571 0.000 0.937 190 E CB 0.564 29.824 29.700 -0.733 0.000 0.923 190 E HN 0.444 nan 8.360 nan 0.000 0.468 191 I N 5.006 125.183 120.570 -0.656 0.000 2.371 191 I HA 0.085 4.255 4.170 0.000 0.000 0.290 191 I C -0.486 175.332 176.117 -0.499 0.000 1.028 191 I CA -0.302 60.736 61.300 -0.438 0.000 1.345 191 I CB 0.138 37.965 38.000 -0.289 0.000 1.407 191 I HN 0.428 nan 8.210 nan 0.000 0.501 192 Y N 4.347 124.580 120.300 -0.112 0.000 2.409 192 Y HA 0.326 4.876 4.550 0.000 0.000 0.339 192 Y C 0.474 176.319 175.900 -0.092 0.000 1.033 192 Y CA -0.632 57.422 58.100 -0.077 0.000 1.094 192 Y CB 1.511 39.954 38.460 -0.028 0.000 1.210 192 Y HN 0.538 nan 8.280 nan 0.000 0.456 193 c N 5.406 124.018 118.600 0.020 0.000 2.595 193 c HA 0.352 4.922 4.570 0.000 0.000 0.384 193 c C -1.678 172.419 174.090 0.011 0.000 1.289 193 c CA -1.017 55.168 56.329 -0.240 0.000 2.372 193 c CB -0.036 41.910 42.510 -0.940 0.000 2.593 193 c HN 0.580 nan 8.230 nan 0.000 0.639 194 P HA 0.214 nan 4.420 nan 0.000 0.272 194 P C -0.830 176.731 177.300 0.436 0.000 1.230 194 P CA 0.002 63.233 63.100 0.218 0.000 0.788 194 P CB 0.333 32.158 31.700 0.210 0.000 0.949 195 A N 3.519 126.531 122.820 0.319 0.000 2.567 195 A HA 0.200 4.520 4.320 0.000 0.000 0.240 195 A C -1.633 176.130 177.584 0.298 0.000 1.053 195 A CA -0.641 51.577 52.037 0.302 0.000 0.755 195 A CB -1.514 17.583 19.000 0.161 0.000 0.978 195 A HN 0.445 nan 8.150 nan 0.000 0.507 196 P HA 0.192 nan 4.420 nan 0.000 0.268 196 P C -2.673 174.527 177.300 -0.166 0.000 1.208 196 P CA -0.917 61.970 63.100 -0.355 0.000 0.777 196 P CB -0.248 31.048 31.700 -0.673 0.000 0.875 197 P HA 0.197 nan 4.420 nan 0.000 0.285 197 P C -0.321 176.983 177.300 0.007 0.000 1.259 197 P CA -0.198 62.860 63.100 -0.070 0.000 0.794 197 P CB 0.639 32.274 31.700 -0.108 0.000 0.940 198 Q N 1.835 121.632 119.800 -0.005 0.000 2.259 198 Q HA 0.447 4.787 4.340 0.000 0.000 0.246 198 Q C 0.335 176.307 176.000 -0.046 0.000 0.920 198 Q CA -0.370 55.440 55.803 0.013 0.000 0.895 198 Q CB 1.103 29.834 28.738 -0.013 0.000 1.220 198 Q HN 0.525 nan 8.270 nan 0.000 0.439 199 I N -2.277 118.254 120.570 -0.064 0.000 2.740 199 I HA 0.458 4.628 4.170 0.000 0.000 0.303 199 I C -0.235 175.799 176.117 -0.139 0.000 1.044 199 I CA -1.252 59.959 61.300 -0.148 0.000 1.064 199 I CB 1.863 39.697 38.000 -0.276 0.000 1.249 199 I HN 0.191 nan 8.210 nan 0.000 0.433 200 D N 4.226 124.536 120.400 -0.149 0.000 2.401 200 D HA 0.115 4.755 4.640 0.000 0.000 0.254 200 D C 0.189 176.324 176.300 -0.275 0.000 1.192 200 D CA 1.068 54.966 54.000 -0.170 0.000 0.885 200 D CB 0.128 40.852 40.800 -0.127 0.000 1.147 200 D HN 0.735 nan 8.370 nan 0.000 0.478 201 N N 1.789 120.271 118.700 -0.363 0.000 2.850 201 N HA -0.125 4.615 4.740 0.000 0.000 0.249 201 N C -0.039 175.206 175.510 -0.441 0.000 1.060 201 N CA 1.275 53.934 53.050 -0.652 0.000 0.825 201 N CB -1.364 36.282 38.487 -1.402 0.000 1.132 201 N HN 0.502 nan 8.380 nan 0.000 0.564 202 G N -0.396 108.260 108.800 -0.240 0.000 2.694 202 G HA2 0.810 4.770 3.960 0.000 0.000 0.290 202 G HA3 0.810 4.770 3.960 0.000 0.000 0.290 202 G C -0.369 174.501 174.900 -0.050 0.000 1.386 202 G CA -0.499 44.526 45.100 -0.126 0.000 0.872 202 G HN 0.290 nan 8.290 nan 0.000 0.475 203 I N -2.447 118.122 120.570 -0.002 0.000 3.239 203 I HA 0.730 4.900 4.170 0.000 0.000 0.314 203 I C -1.136 174.972 176.117 -0.015 0.000 1.126 203 I CA -1.649 59.647 61.300 -0.006 0.000 0.973 203 I CB 2.394 40.369 38.000 -0.042 0.000 1.252 203 I HN 0.336 nan 8.210 nan 0.000 0.463 204 I N 2.134 122.628 120.570 -0.128 0.000 2.354 204 I HA 0.282 4.452 4.170 0.000 0.000 0.292 204 I C -0.361 175.648 176.117 -0.179 0.000 0.989 204 I CA -0.562 60.553 61.300 -0.310 0.000 1.188 204 I CB 1.679 39.435 38.000 -0.406 0.000 1.342 204 I HN 0.588 nan 8.210 nan 0.000 0.457 205 Q N 4.739 124.436 119.800 -0.171 0.000 2.296 205 Q HA 0.286 4.626 4.340 0.000 0.000 0.263 205 Q C 0.810 176.770 176.000 -0.066 0.000 1.026 205 Q CA -0.134 55.613 55.803 -0.093 0.000 0.912 205 Q CB 0.994 29.690 28.738 -0.071 0.000 1.198 205 Q HN 0.981 nan 8.270 nan 0.000 0.407 206 G N 2.745 111.520 108.800 -0.042 0.000 2.333 206 G HA2 -0.327 3.633 3.960 0.000 0.000 0.296 206 G HA3 -0.327 3.633 3.960 0.000 0.000 0.296 206 G C -0.068 174.831 174.900 -0.002 0.000 1.059 206 G CA 0.366 45.453 45.100 -0.021 0.000 1.050 206 G HN 0.710 nan 8.290 nan 0.000 0.508 207 E N -0.374 119.820 120.200 -0.010 0.000 2.481 207 E HA 0.296 4.646 4.350 0.000 0.000 0.263 207 E C 1.111 177.727 176.600 0.026 0.000 0.992 207 E CA 0.138 56.564 56.400 0.042 0.000 0.938 207 E CB 0.389 30.089 29.700 0.000 0.000 0.933 207 E HN 0.615 nan 8.360 nan 0.000 0.453 208 R N 2.675 123.198 120.500 0.038 0.000 2.875 208 R HA 0.213 4.553 4.340 0.000 0.000 0.251 208 R C 0.173 176.312 176.300 -0.268 0.000 1.123 208 R CA -0.689 55.267 56.100 -0.240 0.000 1.064 208 R CB 0.619 30.568 30.300 -0.584 0.000 1.205 208 R HN 0.499 nan 8.270 nan 0.000 0.503 209 D N -0.332 119.860 120.400 -0.346 0.000 2.106 209 D HA -0.010 4.630 4.640 0.000 0.000 0.203 209 D C 0.027 175.976 176.300 -0.585 0.000 0.977 209 D CA 1.477 55.209 54.000 -0.446 0.000 0.844 209 D CB 0.063 40.551 40.800 -0.520 0.000 1.002 209 D HN 0.392 nan 8.370 nan 0.000 0.461 210 H N -2.252 116.609 119.070 -0.348 0.000 2.771 210 H HA 0.522 5.079 4.556 0.000 0.000 0.367 210 H C -1.138 173.963 175.328 -0.379 0.000 1.172 210 H CA -0.846 55.005 56.048 -0.329 0.000 1.186 210 H CB 1.426 30.887 29.762 -0.502 0.000 1.790 210 H HN -0.092 nan 8.280 nan 0.000 0.556 211 Y N -0.075 120.401 120.300 0.295 0.000 2.332 211 Y HA 0.441 4.991 4.550 0.000 0.000 0.325 211 Y C 0.366 176.379 175.900 0.187 0.000 1.054 211 Y CA -0.795 57.443 58.100 0.230 0.000 1.119 211 Y CB 1.969 40.574 38.460 0.242 0.000 1.168 211 Y HN 0.825 nan 8.280 nan 0.000 0.439 212 G N 0.741 109.687 108.800 0.244 0.000 2.601 212 G HA2 0.257 4.217 3.960 0.000 0.000 0.317 212 G HA3 0.257 4.217 3.960 0.000 0.000 0.317 212 G C -1.536 173.391 174.900 0.044 0.000 1.246 212 G CA -0.790 44.338 45.100 0.047 0.000 1.012 212 G HN 0.527 nan 8.290 nan 0.000 0.494 213 Y N 0.211 120.411 120.300 -0.167 0.000 2.881 213 Y HA -0.002 4.548 4.550 0.000 0.000 0.335 213 Y C 1.732 177.617 175.900 -0.025 0.000 1.263 213 Y CA 1.241 59.269 58.100 -0.119 0.000 1.572 213 Y CB 0.183 38.542 38.460 -0.168 0.000 1.237 213 Y HN 0.831 nan 8.280 nan 0.000 0.568 214 R N 0.563 120.858 120.500 -0.341 0.000 3.785 214 R HA -0.267 4.073 4.340 0.000 0.000 0.476 214 R C 0.072 176.376 176.300 0.007 0.000 0.905 214 R CA 1.476 57.392 56.100 -0.306 0.000 1.412 214 R CB -1.021 28.970 30.300 -0.514 0.000 2.077 214 R HN 0.800 nan 8.270 nan 0.000 0.504 215 Q N 0.804 120.661 119.800 0.094 0.000 2.417 215 Q HA 0.349 4.689 4.340 0.000 0.000 0.241 215 Q C 0.313 176.506 176.000 0.322 0.000 1.008 215 Q CA 0.765 56.704 55.803 0.228 0.000 0.901 215 Q CB 1.454 30.379 28.738 0.311 0.000 1.259 215 Q HN 0.293 nan 8.270 nan 0.000 0.489 216 S N -1.107 114.780 115.700 0.312 0.000 2.627 216 S HA 0.718 5.188 4.470 0.000 0.000 0.283 216 S C -0.784 173.827 174.600 0.019 0.000 1.127 216 S CA -0.897 57.390 58.200 0.146 0.000 0.863 216 S CB 1.749 64.970 63.200 0.035 0.000 1.121 216 S HN 0.557 nan 8.310 nan 0.000 0.479 217 V N -0.578 119.168 119.914 -0.280 0.000 2.577 217 V HA 0.804 4.924 4.120 0.000 0.000 0.303 217 V C -0.806 175.009 176.094 -0.464 0.000 1.042 217 V CA -0.301 61.731 62.300 -0.446 0.000 0.872 217 V CB 1.157 32.464 31.823 -0.859 0.000 0.998 217 V HN 0.955 nan 8.190 nan 0.000 0.423 218 T N 6.134 120.481 114.554 -0.345 0.000 2.771 218 T HA 0.637 4.987 4.350 0.000 0.000 0.281 218 T C -0.719 173.798 174.700 -0.305 0.000 0.982 218 T CA 0.064 62.032 62.100 -0.219 0.000 0.978 218 T CB 0.710 69.534 68.868 -0.072 0.000 0.930 218 T HN 0.663 nan 8.240 nan 0.000 0.447 219 Y N 1.156 121.372 120.300 -0.141 0.000 2.374 219 Y HA 0.616 5.166 4.550 0.000 0.000 0.322 219 Y C 0.528 176.324 175.900 -0.173 0.000 1.275 219 Y CA -0.855 57.151 58.100 -0.157 0.000 1.307 219 Y CB 1.085 39.445 38.460 -0.167 0.000 1.282 219 Y HN 0.737 nan 8.280 nan 0.000 0.509 220 A N 0.536 123.370 122.820 0.024 0.000 2.437 220 A HA 0.545 4.865 4.320 0.000 0.000 0.293 220 A C -1.355 176.202 177.584 -0.045 0.000 1.038 220 A CA -0.731 51.270 52.037 -0.060 0.000 0.708 220 A CB 0.120 19.082 19.000 -0.062 0.000 1.251 220 A HN 0.800 nan 8.150 nan 0.000 0.409 221 c N 2.518 121.084 118.600 -0.057 0.000 2.605 221 c HA 0.294 4.864 4.570 0.000 0.000 0.404 221 c C 1.050 175.136 174.090 -0.008 0.000 1.284 221 c CA -0.584 55.723 56.329 -0.038 0.000 2.199 221 c CB -0.308 42.215 42.510 0.021 0.000 2.647 221 c HN 0.898 nan 8.230 nan 0.000 0.604 222 N N 1.352 120.027 118.700 -0.041 0.000 2.260 222 N HA 0.087 4.827 4.740 0.000 0.000 0.230 222 N C -0.104 175.505 175.510 0.166 0.000 1.323 222 N CA -0.070 52.992 53.050 0.020 0.000 0.897 222 N CB 0.226 38.675 38.487 -0.063 0.000 1.146 222 N HN 0.514 nan 8.380 nan 0.000 0.460 223 K N -0.052 120.435 120.400 0.146 0.000 2.451 223 K HA 0.231 4.551 4.320 0.000 0.000 0.280 223 K C 0.919 177.633 176.600 0.190 0.000 1.020 223 K CA 1.017 57.383 56.287 0.131 0.000 1.008 223 K CB -0.265 32.280 32.500 0.075 0.000 0.917 223 K HN 0.697 nan 8.250 nan 0.000 0.478 224 G N 2.554 111.400 108.800 0.076 0.000 2.195 224 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 224 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 224 G C -0.227 174.515 174.900 -0.263 0.000 0.984 224 G CA -0.175 44.869 45.100 -0.094 0.000 0.633 224 G HN 0.431 nan 8.290 nan 0.000 0.525 225 F N 1.076 121.014 119.950 -0.021 0.000 2.470 225 F HA 0.727 5.254 4.527 0.000 0.000 0.329 225 F C 0.683 176.468 175.800 -0.026 0.000 1.072 225 F CA -0.423 57.563 58.000 -0.024 0.000 0.989 225 F CB 2.194 41.176 39.000 -0.029 0.000 1.193 225 F HN -0.075 nan 8.300 nan 0.000 0.481 226 T N 2.714 117.355 114.554 0.145 0.000 2.829 226 T HA 0.401 4.751 4.350 0.000 0.000 0.280 226 T C -0.509 174.231 174.700 0.067 0.000 0.999 226 T CA -0.604 61.541 62.100 0.075 0.000 0.983 226 T CB 1.294 70.183 68.868 0.035 0.000 0.968 226 T HN 0.555 nan 8.240 nan 0.000 0.446 227 M N 4.720 124.342 119.600 0.036 0.000 2.200 227 M HA 0.391 4.871 4.480 0.000 0.000 0.355 227 M C -1.222 175.101 176.300 0.038 0.000 1.283 227 M CA 0.054 55.363 55.300 0.015 0.000 1.124 227 M CB 0.098 32.680 32.600 -0.031 0.000 1.625 227 M HN 0.335 nan 8.290 nan 0.000 0.463 228 I N 6.010 126.590 120.570 0.016 0.000 2.405 228 I HA 0.732 4.902 4.170 0.000 0.000 0.280 228 I C 0.452 176.574 176.117 0.008 0.000 1.027 228 I CA -0.097 61.213 61.300 0.017 0.000 1.161 228 I CB -0.315 37.688 38.000 0.004 0.000 1.300 228 I HN 0.969 nan 8.210 nan 0.000 0.463 229 G N 6.138 114.960 108.800 0.037 0.000 2.353 229 G HA2 -0.058 3.902 3.960 0.000 0.000 0.615 229 G HA3 -0.058 3.902 3.960 0.000 0.000 0.615 229 G C -0.808 174.144 174.900 0.087 0.000 1.280 229 G CA -0.997 44.123 45.100 0.033 0.000 1.000 229 G HN 0.449 nan 8.290 nan 0.000 0.516 230 E N -0.188 120.054 120.200 0.070 0.000 2.398 230 E HA 0.210 4.560 4.350 0.000 0.000 0.263 230 E C 0.820 177.545 176.600 0.208 0.000 1.046 230 E CA -0.305 56.152 56.400 0.095 0.000 0.908 230 E CB 0.675 30.423 29.700 0.080 0.000 0.963 230 E HN 0.520 nan 8.360 nan 0.000 0.431 231 H N 0.558 119.649 119.070 0.035 0.000 2.389 231 H HA 0.001 4.557 4.556 0.000 0.000 0.299 231 H C 0.394 175.753 175.328 0.052 0.000 1.081 231 H CA 0.671 56.747 56.048 0.046 0.000 1.345 231 H CB 0.189 29.973 29.762 0.036 0.000 1.393 231 H HN 0.244 nan 8.280 nan 0.000 0.520 232 S N 0.474 116.235 115.700 0.102 0.000 2.600 232 S HA 0.639 5.109 4.470 0.000 0.000 0.300 232 S C 0.197 174.602 174.600 -0.324 0.000 1.087 232 S CA -0.977 57.133 58.200 -0.149 0.000 0.965 232 S CB 2.432 65.459 63.200 -0.289 0.000 1.089 232 S HN 0.290 nan 8.310 nan 0.000 0.496 233 I N -1.468 118.803 120.570 -0.498 0.000 3.067 233 I HA 0.776 4.946 4.170 0.000 0.000 0.312 233 I C -1.857 173.903 176.117 -0.596 0.000 1.073 233 I CA -1.314 59.759 61.300 -0.377 0.000 1.016 233 I CB 1.588 39.527 38.000 -0.101 0.000 1.227 233 I HN 0.576 nan 8.210 nan 0.000 0.456 234 Y N 1.301 121.795 120.300 0.324 0.000 2.457 234 Y HA 0.391 4.941 4.550 0.000 0.000 0.343 234 Y C -0.237 175.815 175.900 0.254 0.000 0.994 234 Y CA -1.149 57.129 58.100 0.296 0.000 1.031 234 Y CB 1.440 39.971 38.460 0.120 0.000 1.246 234 Y HN 0.735 nan 8.280 nan 0.000 0.449 235 c N 4.102 122.799 118.600 0.163 0.000 2.667 235 c HA 0.385 4.955 4.570 0.000 0.000 0.392 235 c C 0.738 174.831 174.090 0.005 0.000 1.332 235 c CA -0.070 56.119 56.329 -0.233 0.000 1.594 235 c CB -2.045 40.243 42.510 -0.370 0.000 2.345 235 c HN 0.815 nan 8.230 nan 0.000 0.594 236 T N 3.051 117.623 114.554 0.030 0.000 2.875 236 T HA 0.542 4.892 4.350 0.000 0.000 0.284 236 T C -0.142 174.596 174.700 0.063 0.000 0.995 236 T CA -0.662 61.520 62.100 0.138 0.000 1.060 236 T CB 1.503 70.443 68.868 0.120 0.000 0.967 236 T HN 0.436 nan 8.240 nan 0.000 0.476 237 V N 2.743 122.703 119.914 0.077 0.000 2.804 237 V HA 0.303 4.423 4.120 0.000 0.000 0.360 237 V C 0.157 176.172 176.094 -0.131 0.000 1.282 237 V CA -0.855 61.386 62.300 -0.099 0.000 1.274 237 V CB -1.146 30.539 31.823 -0.231 0.000 1.415 237 V HN 0.870 nan 8.190 nan 0.000 0.610 238 N N 2.970 121.634 118.700 -0.060 0.000 2.422 238 N HA 0.423 5.163 4.740 0.000 0.000 0.264 238 N C -0.236 175.250 175.510 -0.039 0.000 1.063 238 N CA -0.197 52.823 53.050 -0.050 0.000 0.959 238 N CB 0.595 39.073 38.487 -0.016 0.000 1.087 238 N HN 0.621 nan 8.380 nan 0.000 0.483 239 N N 1.658 120.333 118.700 -0.041 0.000 2.710 239 N HA 0.268 5.008 4.740 0.000 0.000 0.244 239 N C -1.302 174.182 175.510 -0.044 0.000 1.321 239 N CA -0.550 52.472 53.050 -0.047 0.000 0.758 239 N CB 0.999 39.468 38.487 -0.029 0.000 1.284 239 N HN 0.298 nan 8.380 nan 0.000 0.530 240 D N -0.748 119.614 120.400 -0.063 0.000 2.876 240 D HA -0.201 4.439 4.640 0.000 0.000 0.196 240 D C -0.688 175.596 176.300 -0.028 0.000 1.014 240 D CA 1.303 55.279 54.000 -0.040 0.000 1.012 240 D CB -0.607 40.186 40.800 -0.012 0.000 1.080 240 D HN 0.807 nan 8.370 nan 0.000 0.438 241 E N -0.472 119.703 120.200 -0.040 0.000 2.272 241 E HA 0.578 4.928 4.350 0.000 0.000 0.269 241 E C -0.014 176.552 176.600 -0.057 0.000 0.877 241 E CA -0.595 55.787 56.400 -0.030 0.000 0.755 241 E CB 1.464 31.158 29.700 -0.010 0.000 1.192 241 E HN 0.090 nan 8.360 nan 0.000 0.422 242 G N 2.705 111.464 108.800 -0.070 0.000 2.395 242 G HA2 0.395 4.355 3.960 0.000 0.000 0.283 242 G HA3 0.395 4.355 3.960 0.000 0.000 0.283 242 G C -0.916 173.899 174.900 -0.142 0.000 1.178 242 G CA -0.184 44.844 45.100 -0.120 0.000 0.837 242 G HN 0.521 nan 8.290 nan 0.000 0.518 243 E N 1.678 121.775 120.200 -0.172 0.000 2.321 243 E HA 0.185 4.535 4.350 0.000 0.000 0.278 243 E C -1.307 175.209 176.600 -0.140 0.000 0.902 243 E CA -0.977 55.342 56.400 -0.136 0.000 0.758 243 E CB 1.552 31.244 29.700 -0.013 0.000 1.213 243 E HN 0.498 nan 8.360 nan 0.000 0.426 244 W N 2.894 124.227 121.300 0.056 0.000 2.181 244 W HA 0.025 4.685 4.660 0.000 0.000 0.335 244 W C 2.010 178.570 176.519 0.067 0.000 1.310 244 W CA 0.400 57.774 57.345 0.049 0.000 1.226 244 W CB 1.050 30.520 29.460 0.017 0.000 1.155 244 W HN 0.728 nan 8.180 nan 0.000 0.565 245 S N 1.746 117.668 115.700 0.371 0.000 2.365 245 S HA -0.012 4.458 4.470 0.000 0.000 0.225 245 S C 0.890 175.613 174.600 0.206 0.000 1.039 245 S CA 1.043 59.404 58.200 0.269 0.000 1.033 245 S CB -0.559 62.852 63.200 0.353 0.000 0.887 245 S HN 0.703 nan 8.310 nan 0.000 0.447 246 G N 0.763 109.684 108.800 0.202 0.000 2.731 246 G HA2 0.597 4.557 3.960 0.000 0.000 0.309 246 G HA3 0.597 4.557 3.960 0.000 0.000 0.309 246 G C -3.346 171.605 174.900 0.084 0.000 1.273 246 G CA -0.859 44.316 45.100 0.125 0.000 0.798 246 G HN 0.274 nan 8.290 nan 0.000 0.509 247 P HA 0.406 nan 4.420 nan 0.000 0.284 247 P C -2.566 174.671 177.300 -0.105 0.000 1.258 247 P CA -1.256 61.822 63.100 -0.035 0.000 0.824 247 P CB 1.291 32.971 31.700 -0.034 0.000 1.038 248 P HA 0.200 nan 4.420 nan 0.000 0.272 248 P C -2.282 174.794 177.300 -0.373 0.000 1.230 248 P CA -1.175 61.664 63.100 -0.434 0.000 0.788 248 P CB -0.881 30.404 31.700 -0.693 0.000 0.949 249 P HA 0.117 nan 4.420 nan 0.000 0.274 249 P C -0.416 176.724 177.300 -0.266 0.000 1.264 249 P CA 0.185 63.140 63.100 -0.242 0.000 0.795 249 P CB 0.798 32.396 31.700 -0.169 0.000 1.064 250 E N -0.898 119.211 120.200 -0.151 0.000 2.317 250 E HA 0.387 4.737 4.350 0.000 0.000 0.270 250 E C -1.518 175.040 176.600 -0.069 0.000 0.885 250 E CA -0.756 55.570 56.400 -0.123 0.000 0.760 250 E CB 1.603 31.254 29.700 -0.080 0.000 1.227 250 E HN 0.339 nan 8.360 nan 0.000 0.434 251 c N 4.000 122.566 118.600 -0.057 0.000 2.251 251 c HA 0.441 5.011 4.570 0.000 0.000 0.323 251 c C -0.023 174.162 174.090 0.158 0.000 1.241 251 c CA -0.745 55.599 56.329 0.024 0.000 1.601 251 c CB -0.693 41.774 42.510 -0.072 0.000 2.251 251 c HN 0.577 nan 8.230 nan 0.000 0.488 252 R N 2.464 123.066 120.500 0.170 0.000 2.297 252 R HA 0.652 4.992 4.340 0.000 0.000 0.308 252 R C 0.364 176.766 176.300 0.169 0.000 1.029 252 R CA -0.136 56.060 56.100 0.162 0.000 0.929 252 R CB 0.729 31.065 30.300 0.060 0.000 1.046 252 R HN 0.696 nan 8.270 nan 0.000 0.461 253 G N 0.000 108.833 108.800 0.054 0.000 5.446 253 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 253 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 253 G CA 0.000 44.763 45.100 -0.562 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925