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 3flt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 V N 2.255 122.177 119.914 0.014 0.000 2.715 2 V HA 0.367 4.488 4.120 0.001 0.000 0.299 2 V C 0.170 176.270 176.094 0.010 0.000 1.054 2 V CA 0.451 62.759 62.300 0.012 0.000 1.077 2 V CB 1.020 32.849 31.823 0.011 0.000 0.972 2 V HN 0.785 nan 8.190 nan 0.000 0.484 3 D N 2.350 122.757 120.400 0.012 0.000 2.350 3 D HA 0.099 4.740 4.640 0.001 0.000 0.249 3 D C 0.996 177.313 176.300 0.029 0.000 1.119 3 D CA -0.057 53.954 54.000 0.019 0.000 0.886 3 D CB 0.869 41.682 40.800 0.022 0.000 1.195 3 D HN 0.498 nan 8.370 nan 0.000 0.437 4 I N 3.360 123.945 120.570 0.026 0.000 2.502 4 I HA -0.264 3.906 4.170 0.001 0.000 0.258 4 I C 1.758 177.920 176.117 0.075 0.000 1.172 4 I CA 1.099 62.411 61.300 0.021 0.000 1.430 4 I CB 0.089 38.086 38.000 -0.006 0.000 1.086 4 I HN 0.442 nan 8.210 nan 0.000 0.440 5 R N 0.135 120.708 120.500 0.120 0.000 2.280 5 R HA -0.078 4.263 4.340 0.001 0.000 0.207 5 R C 0.869 177.320 176.300 0.251 0.000 1.043 5 R CA 0.774 57.025 56.100 0.251 0.000 1.006 5 R CB -0.182 30.222 30.300 0.174 0.000 0.885 5 R HN 0.379 nan 8.270 nan 0.000 0.467 6 D N 0.289 120.763 120.400 0.123 0.000 2.340 6 D HA 0.023 4.663 4.640 0.001 0.000 0.220 6 D C 0.119 176.475 176.300 0.093 0.000 1.039 6 D CA 0.266 54.292 54.000 0.044 0.000 0.866 6 D CB 0.326 41.105 40.800 -0.036 0.000 0.913 6 D HN -0.101 nan 8.370 nan 0.000 0.523 7 V N 1.783 121.825 119.914 0.215 0.000 2.740 7 V HA 0.054 4.175 4.120 0.001 0.000 0.303 7 V C 0.606 176.964 176.094 0.440 0.000 1.054 7 V CA 0.132 62.572 62.300 0.234 0.000 1.106 7 V CB 0.937 32.843 31.823 0.138 0.000 0.957 7 V HN 0.139 nan 8.190 nan 0.000 0.486 8 K N 4.514 125.109 120.400 0.325 0.000 2.443 8 K HA 0.724 5.044 4.320 0.001 0.000 0.251 8 K C -1.657 175.134 176.600 0.319 0.000 0.972 8 K CA -0.973 55.541 56.287 0.378 0.000 0.833 8 K CB 2.278 34.976 32.500 0.330 0.000 1.317 8 K HN 0.318 nan 8.250 nan 0.000 0.441 9 I N 1.733 122.475 120.570 0.286 0.000 2.465 9 I HA 0.246 4.417 4.170 0.001 0.000 0.291 9 I C -0.625 175.418 176.117 -0.123 0.000 1.014 9 I CA -0.645 60.679 61.300 0.041 0.000 1.093 9 I CB 1.768 39.745 38.000 -0.038 0.000 1.267 9 I HN 0.687 nan 8.210 nan 0.000 0.431 10 S N 5.930 121.509 115.700 -0.200 0.000 2.462 10 S HA 0.576 5.046 4.470 0.001 0.000 0.294 10 S C -0.582 173.813 174.600 -0.341 0.000 1.144 10 S CA -0.335 57.780 58.200 -0.142 0.000 1.088 10 S CB 0.656 63.875 63.200 0.030 0.000 1.009 10 S HN 0.260 nan 8.310 nan 0.000 0.484 11 F N 3.767 123.757 119.950 0.067 0.000 2.291 11 F HA 0.348 4.875 4.527 0.001 0.000 0.368 11 F C -1.718 174.138 175.800 0.093 0.000 1.085 11 F CA -2.059 55.991 58.000 0.083 0.000 1.165 11 F CB 0.792 39.861 39.000 0.115 0.000 1.429 11 F HN 0.419 nan 8.300 nan 0.000 0.503 12 P HA -0.072 nan 4.420 nan 0.000 0.217 12 P C 0.379 177.793 177.300 0.191 0.000 1.162 12 P CA 1.537 64.755 63.100 0.197 0.000 0.901 12 P CB 0.267 32.031 31.700 0.107 0.000 0.793 13 G N -3.935 104.959 108.800 0.158 0.000 2.368 13 G HA2 0.316 4.277 3.960 0.001 0.000 0.303 13 G HA3 0.316 4.277 3.960 0.001 0.000 0.303 13 G C -1.525 173.411 174.900 0.060 0.000 1.590 13 G CA -0.654 44.514 45.100 0.112 0.000 0.938 13 G HN -0.137 nan 8.290 nan 0.000 0.675 14 T N 0.547 115.115 114.554 0.024 0.000 2.823 14 T HA 0.720 5.071 4.350 0.001 0.000 0.279 14 T C -0.313 174.296 174.700 -0.151 0.000 0.998 14 T CA -0.305 61.754 62.100 -0.068 0.000 0.994 14 T CB 1.657 70.521 68.868 -0.006 0.000 0.960 14 T HN 0.787 nan 8.240 nan 0.000 0.448 15 Q N 3.341 122.973 119.800 -0.279 0.000 2.371 15 Q HA 0.201 4.542 4.340 0.001 0.000 0.244 15 Q C -1.017 174.769 176.000 -0.356 0.000 0.882 15 Q CA -0.727 54.929 55.803 -0.244 0.000 0.866 15 Q CB 0.932 29.595 28.738 -0.125 0.000 1.399 15 Q HN 0.535 nan 8.270 nan 0.000 0.432 16 N N 4.814 123.294 118.700 -0.368 0.000 2.138 16 N HA -0.065 4.676 4.740 0.001 0.000 0.271 16 N C -1.632 173.813 175.510 -0.107 0.000 1.272 16 N CA 0.096 53.001 53.050 -0.242 0.000 0.819 16 N CB 0.899 39.404 38.487 0.028 0.000 1.052 16 N HN 0.585 nan 8.380 nan 0.000 0.479 17 P HA 0.072 nan 4.420 nan 0.000 0.261 17 P C -0.237 177.077 177.300 0.022 0.000 1.352 17 P CA 0.217 63.368 63.100 0.085 0.000 0.891 17 P CB 0.252 32.041 31.700 0.148 0.000 1.383 18 K N 1.120 121.397 120.400 -0.206 0.000 2.262 18 K HA 0.255 4.575 4.320 0.001 0.000 0.282 18 K C -1.221 175.191 176.600 -0.313 0.000 1.066 18 K CA -0.521 55.700 56.287 -0.110 0.000 0.901 18 K CB 0.075 32.540 32.500 -0.058 0.000 1.089 18 K HN -0.136 nan 8.250 nan 0.000 0.476 19 F N 6.715 126.780 119.950 0.193 0.000 2.453 19 F HA 0.259 4.786 4.527 0.001 0.000 0.358 19 F C -1.949 174.004 175.800 0.255 0.000 1.129 19 F CA -2.327 55.785 58.000 0.187 0.000 1.200 19 F CB 1.178 40.303 39.000 0.209 0.000 1.431 19 F HN 0.405 nan 8.300 nan 0.000 0.503 20 P HA 0.004 nan 4.420 nan 0.000 0.261 20 P C -0.582 177.006 177.300 0.479 0.000 1.183 20 P CA 0.930 64.234 63.100 0.339 0.000 0.761 20 P CB 0.685 32.551 31.700 0.277 0.000 0.785 21 H N 1.960 121.207 119.070 0.295 0.000 2.902 21 H HA 0.518 5.074 4.556 0.001 0.000 0.297 21 H C -1.805 173.695 175.328 0.288 0.000 1.406 21 H CA -1.017 55.205 56.048 0.289 0.000 1.134 21 H CB 0.486 30.194 29.762 -0.091 0.000 1.833 21 H HN 0.209 nan 8.280 nan 0.000 0.527 22 L N 1.099 122.440 121.223 0.197 0.000 2.381 22 L HA 0.587 4.927 4.340 0.001 0.000 0.268 22 L C -0.092 176.852 176.870 0.122 0.000 0.997 22 L CA -0.767 54.095 54.840 0.036 0.000 0.818 22 L CB 2.676 44.655 42.059 -0.133 0.000 1.310 22 L HN 0.550 nan 8.230 nan 0.000 0.416 23 R N 2.048 122.608 120.500 0.100 0.000 2.451 23 R HA 0.457 4.798 4.340 0.001 0.000 0.307 23 R C -1.380 174.967 176.300 0.078 0.000 0.965 23 R CA -0.604 55.597 56.100 0.169 0.000 0.865 23 R CB 1.257 31.711 30.300 0.256 0.000 1.174 23 R HN 0.345 nan 8.270 nan 0.000 0.455 24 F N 4.752 124.789 119.950 0.146 0.000 2.504 24 F HA 0.023 4.551 4.527 0.001 0.000 0.369 24 F C 1.843 177.712 175.800 0.115 0.000 1.082 24 F CA -0.109 57.987 58.000 0.161 0.000 1.216 24 F CB 0.817 39.882 39.000 0.108 0.000 1.108 24 F HN 0.467 nan 8.300 nan 0.000 0.554 25 M N 1.045 120.781 119.600 0.226 0.000 2.106 25 M HA -0.201 4.279 4.480 0.001 0.000 0.259 25 M C 0.826 177.207 176.300 0.135 0.000 1.068 25 M CA 1.505 56.888 55.300 0.138 0.000 1.100 25 M CB -0.809 31.842 32.600 0.084 0.000 1.351 25 M HN 0.608 nan 8.290 nan 0.000 0.404 26 Q N 1.571 121.471 119.800 0.167 0.000 2.290 26 Q HA 0.233 4.574 4.340 0.001 0.000 0.259 26 Q C -0.420 175.645 176.000 0.108 0.000 0.941 26 Q CA -0.433 55.438 55.803 0.113 0.000 0.912 26 Q CB 1.422 30.217 28.738 0.094 0.000 1.244 26 Q HN 0.383 nan 8.270 nan 0.000 0.441 27 T N 1.070 115.668 114.554 0.074 0.000 2.813 27 T HA 0.303 4.653 4.350 0.001 0.000 0.297 27 T C 0.512 175.233 174.700 0.035 0.000 1.036 27 T CA -0.644 61.490 62.100 0.056 0.000 1.044 27 T CB 0.449 69.343 68.868 0.043 0.000 0.993 27 T HN 0.552 nan 8.240 nan 0.000 0.535 28 L N 2.438 123.675 121.223 0.024 0.000 2.418 28 L HA 0.410 4.750 4.340 0.001 0.000 0.265 28 L C -1.577 175.302 176.870 0.015 0.000 1.143 28 L CA -2.236 52.611 54.840 0.011 0.000 0.809 28 L CB 0.516 42.583 42.059 0.013 0.000 1.124 28 L HN 0.591 nan 8.230 nan 0.000 0.456 29 P HA 0.193 nan 4.420 nan 0.000 0.278 29 P C -0.970 176.339 177.300 0.014 0.000 1.266 29 P CA -0.571 62.535 63.100 0.011 0.000 0.807 29 P CB 0.899 32.603 31.700 0.007 0.000 1.094 30 A N 0.536 123.364 122.820 0.014 0.000 2.483 30 A HA 0.448 4.768 4.320 0.001 0.000 0.238 30 A C 0.406 178.001 177.584 0.018 0.000 1.070 30 A CA 0.121 52.166 52.037 0.015 0.000 0.770 30 A CB -0.532 18.473 19.000 0.008 0.000 1.008 30 A HN 0.485 nan 8.150 nan 0.000 0.497 31 V N -0.314 119.619 119.914 0.032 0.000 3.114 31 V HA 0.742 4.863 4.120 0.001 0.000 0.308 31 V C 0.148 176.285 176.094 0.070 0.000 1.168 31 V CA -0.891 61.438 62.300 0.047 0.000 1.015 31 V CB 1.937 33.800 31.823 0.066 0.000 1.050 31 V HN 0.930 nan 8.190 nan 0.000 0.433 32 R N 0.036 120.548 120.500 0.020 0.000 2.487 32 R HA 0.451 4.791 4.340 0.001 0.000 0.272 32 R C -0.071 176.061 176.300 -0.279 0.000 0.928 32 R CA -0.094 55.968 56.100 -0.063 0.000 1.077 32 R CB 0.957 31.206 30.300 -0.085 0.000 1.265 32 R HN 0.850 nan 8.270 nan 0.000 0.537 33 Q N 0.484 120.197 119.800 -0.145 0.000 2.462 33 Q HA 0.547 4.887 4.340 0.001 0.000 0.285 33 Q C -1.954 174.083 176.000 0.062 0.000 1.035 33 Q CA -0.921 54.756 55.803 -0.210 0.000 0.799 33 Q CB 3.026 31.655 28.738 -0.181 0.000 1.452 33 Q HN -0.116 nan 8.270 nan 0.000 0.404 34 L N 0.267 121.592 121.223 0.169 0.000 2.565 34 L HA 0.529 4.870 4.340 0.001 0.000 0.261 34 L C -1.682 175.254 176.870 0.110 0.000 0.932 34 L CA 0.173 55.053 54.840 0.068 0.000 0.878 34 L CB 2.800 44.737 42.059 -0.203 0.000 1.333 34 L HN 0.650 nan 8.230 nan 0.000 0.409 35 T N 3.524 118.128 114.554 0.084 0.000 2.840 35 T HA 0.697 5.048 4.350 0.001 0.000 0.287 35 T C -1.146 173.617 174.700 0.106 0.000 0.991 35 T CA -0.412 61.782 62.100 0.156 0.000 0.964 35 T CB 1.542 70.521 68.868 0.185 0.000 0.954 35 T HN 0.274 nan 8.240 nan 0.000 0.438 36 V N 3.181 123.117 119.914 0.037 0.000 2.407 36 V HA 0.509 4.629 4.120 0.001 0.000 0.291 36 V C -0.218 175.891 176.094 0.025 0.000 1.018 36 V CA -0.746 61.487 62.300 -0.111 0.000 0.842 36 V CB 1.163 32.709 31.823 -0.463 0.000 0.996 36 V HN 1.038 nan 8.190 nan 0.000 0.426 37 c N 5.108 123.731 118.600 0.038 0.000 2.707 37 c HA 0.994 5.564 4.570 0.001 0.000 0.313 37 c C -0.395 173.614 174.090 -0.135 0.000 1.209 37 c CA -0.555 55.775 56.329 0.001 0.000 1.635 37 c CB 1.768 44.406 42.510 0.214 0.000 2.206 37 c HN 0.966 nan 8.230 nan 0.000 0.485 38 Q N 0.886 120.480 119.800 -0.343 0.000 2.776 38 Q HA 0.387 4.728 4.340 0.001 0.000 0.289 38 Q C -2.067 173.718 176.000 -0.358 0.000 0.912 38 Q CA -0.706 54.906 55.803 -0.318 0.000 0.789 38 Q CB 1.029 29.605 28.738 -0.270 0.000 1.498 38 Q HN 0.821 nan 8.270 nan 0.000 0.408 39 R N 1.280 121.685 120.500 -0.159 0.000 2.265 39 R HA 0.739 5.080 4.340 0.001 0.000 0.319 39 R C 0.031 176.520 176.300 0.315 0.000 1.006 39 R CA -0.386 55.757 56.100 0.072 0.000 0.880 39 R CB 0.918 31.211 30.300 -0.012 0.000 1.077 39 R HN 0.657 nan 8.270 nan 0.000 0.454 40 I N -1.463 119.352 120.570 0.409 0.000 2.730 40 I HA 0.510 4.681 4.170 0.001 0.000 0.298 40 I C -0.888 175.362 176.117 0.221 0.000 1.089 40 I CA -1.023 60.479 61.300 0.336 0.000 1.041 40 I CB 2.404 40.486 38.000 0.138 0.000 1.235 40 I HN 0.452 nan 8.210 nan 0.000 0.423 41 K N 6.574 126.876 120.400 -0.162 0.000 2.527 41 K HA 0.502 4.823 4.320 0.001 0.000 0.240 41 K C -2.753 173.653 176.600 -0.323 0.000 0.989 41 K CA -1.753 54.252 56.287 -0.470 0.000 0.985 41 K CB 1.554 33.338 32.500 -1.193 0.000 1.221 41 K HN 0.430 nan 8.250 nan 0.000 0.458 42 P HA 0.037 nan 4.420 nan 0.000 0.275 42 P C -0.246 176.911 177.300 -0.239 0.000 1.227 42 P CA -0.313 62.629 63.100 -0.264 0.000 0.781 42 P CB 0.554 32.253 31.700 -0.002 0.000 0.906 43 F N 0.843 120.462 119.950 -0.552 0.000 2.582 43 F HA 0.106 4.633 4.527 0.001 0.000 0.290 43 F C 1.458 177.123 175.800 -0.224 0.000 1.115 43 F CA 0.435 58.229 58.000 -0.343 0.000 1.445 43 F CB -0.848 37.969 39.000 -0.306 0.000 1.126 43 F HN 0.444 nan 8.300 nan 0.000 0.574 44 H N -3.659 115.390 119.070 -0.035 0.000 2.797 44 H HA 0.579 5.136 4.556 0.001 0.000 0.372 44 H C 0.697 176.018 175.328 -0.011 0.000 1.168 44 H CA -1.044 54.987 56.048 -0.029 0.000 1.163 44 H CB 0.915 30.648 29.762 -0.049 0.000 1.778 44 H HN -0.230 nan 8.280 nan 0.000 0.551 45 R N 0.303 120.911 120.500 0.179 0.000 2.200 45 R HA 0.012 4.353 4.340 0.001 0.000 0.208 45 R C 0.075 176.498 176.300 0.205 0.000 1.033 45 R CA 0.240 56.426 56.100 0.143 0.000 1.000 45 R CB -0.054 30.301 30.300 0.092 0.000 0.906 45 R HN 0.751 nan 8.270 nan 0.000 0.462 46 N N 1.284 120.118 118.700 0.223 0.000 2.482 46 N HA -0.028 4.712 4.740 0.001 0.000 0.260 46 N C -0.422 175.228 175.510 0.234 0.000 1.236 46 N CA 0.110 53.237 53.050 0.129 0.000 0.938 46 N CB 0.384 38.852 38.487 -0.032 0.000 1.128 46 N HN -0.265 nan 8.380 nan 0.000 0.448 47 T N 0.231 114.849 114.554 0.108 0.000 2.933 47 T HA 0.318 4.668 4.350 0.001 0.000 0.306 47 T C 0.562 175.347 174.700 0.142 0.000 1.045 47 T CA 0.298 62.469 62.100 0.119 0.000 1.143 47 T CB 0.057 68.915 68.868 -0.016 0.000 1.003 47 T HN 0.699 nan 8.240 nan 0.000 0.540 48 G N 1.911 110.812 108.800 0.169 0.000 2.719 48 G HA2 0.551 4.511 3.960 0.001 0.000 0.298 48 G HA3 0.551 4.511 3.960 0.001 0.000 0.298 48 G C -1.835 173.065 174.900 -0.001 0.000 1.411 48 G CA -0.758 44.505 45.100 0.271 0.000 0.991 48 G HN 0.597 nan 8.290 nan 0.000 0.509 49 Y N 1.560 121.984 120.300 0.206 0.000 2.326 49 Y HA 0.400 4.951 4.550 0.001 0.000 0.337 49 Y C 1.344 177.206 175.900 -0.064 0.000 1.023 49 Y CA -0.486 57.642 58.100 0.047 0.000 1.143 49 Y CB 1.686 40.163 38.460 0.029 0.000 1.183 49 Y HN 0.389 nan 8.280 nan 0.000 0.485 50 I N 1.514 122.013 120.570 -0.117 0.000 2.499 50 I HA -0.027 4.143 4.170 0.001 0.000 0.243 50 I C 0.034 176.084 176.117 -0.112 0.000 1.085 50 I CA 0.435 61.533 61.300 -0.337 0.000 1.422 50 I CB 0.299 37.933 38.000 -0.609 0.000 1.165 50 I HN 0.374 nan 8.210 nan 0.000 0.440 51 F N 1.725 121.582 119.950 -0.154 0.000 2.388 51 F HA 0.460 4.987 4.527 0.001 0.000 0.358 51 F C 0.066 175.878 175.800 0.021 0.000 1.122 51 F CA -0.507 57.462 58.000 -0.052 0.000 1.056 51 F CB 1.222 40.199 39.000 -0.038 0.000 1.155 51 F HN -0.230 nan 8.300 nan 0.000 0.461 52 S N 6.587 122.165 115.700 -0.202 0.000 2.519 52 S HA 0.565 5.035 4.470 0.001 0.000 0.309 52 S C -1.304 173.175 174.600 -0.201 0.000 1.100 52 S CA -0.530 57.613 58.200 -0.095 0.000 1.059 52 S CB 0.930 64.090 63.200 -0.066 0.000 1.008 52 S HN 0.843 nan 8.310 nan 0.000 0.478 53 C N 5.143 124.433 119.300 -0.017 0.000 2.369 53 C HA 0.927 5.387 4.460 0.001 0.000 0.322 53 C C -0.040 174.967 174.990 0.028 0.000 1.258 53 C CA -0.009 59.009 59.018 -0.001 0.000 1.487 53 C CB -0.232 27.600 27.740 0.154 0.000 2.165 53 C HN 1.093 nan 8.230 nan 0.000 0.483 54 A N 4.257 127.080 122.820 0.006 0.000 2.475 54 A HA 0.947 5.268 4.320 0.001 0.000 0.301 54 A C -0.177 177.414 177.584 0.011 0.000 1.059 54 A CA -0.209 51.831 52.037 0.004 0.000 0.710 54 A CB 1.686 20.673 19.000 -0.021 0.000 1.288 54 A HN 1.147 nan 8.150 nan 0.000 0.408 55 T N -1.695 112.867 114.554 0.014 0.000 2.926 55 T HA 0.547 4.897 4.350 0.001 0.000 0.289 55 T C 1.241 175.943 174.700 0.003 0.000 1.054 55 T CA 0.129 62.239 62.100 0.016 0.000 1.015 55 T CB 1.162 70.049 68.868 0.032 0.000 1.167 55 T HN 1.296 nan 8.240 nan 0.000 0.526 56 S N 1.342 117.043 115.700 0.002 0.000 2.383 56 S HA -0.219 4.252 4.470 0.001 0.000 0.229 56 S C 1.663 176.259 174.600 -0.007 0.000 1.030 56 S CA 1.395 59.591 58.200 -0.007 0.000 1.002 56 S CB -0.896 62.302 63.200 -0.004 0.000 0.829 56 S HN 0.893 nan 8.310 nan 0.000 0.467 57 N N 0.823 119.526 118.700 0.004 0.000 2.424 57 N HA 0.005 4.745 4.740 0.001 0.000 0.178 57 N C 0.380 175.892 175.510 0.003 0.000 1.060 57 N CA 0.380 53.434 53.050 0.006 0.000 0.901 57 N CB -0.077 38.421 38.487 0.019 0.000 0.979 57 N HN 0.524 nan 8.380 nan 0.000 0.451 58 Q N 1.297 121.099 119.800 0.004 0.000 2.406 58 Q HA 0.134 4.474 4.340 0.001 0.000 0.244 58 Q C -0.733 175.258 176.000 -0.015 0.000 0.884 58 Q CA -0.514 55.286 55.803 -0.006 0.000 0.813 58 Q CB 1.215 29.963 28.738 0.016 0.000 1.368 58 Q HN 0.161 nan 8.270 nan 0.000 0.439 59 D N 1.855 122.232 120.400 -0.038 0.000 2.347 59 D HA -0.039 4.601 4.640 0.001 0.000 0.215 59 D C -0.427 175.836 176.300 -0.062 0.000 0.976 59 D CA 0.281 54.250 54.000 -0.051 0.000 0.884 59 D CB 0.370 41.127 40.800 -0.072 0.000 0.915 59 D HN 0.338 nan 8.370 nan 0.000 0.526 60 N N 0.953 119.612 118.700 -0.068 0.000 2.908 60 N HA 0.077 4.817 4.740 0.001 0.000 0.316 60 N C 1.041 176.509 175.510 -0.071 0.000 1.619 60 N CA -0.262 52.732 53.050 -0.092 0.000 1.045 60 N CB 1.069 39.481 38.487 -0.125 0.000 1.357 60 N HN 0.080 nan 8.380 nan 0.000 0.501 61 Q N -0.338 119.461 119.800 -0.001 0.000 2.046 61 Q HA 0.062 4.402 4.340 0.001 0.000 0.200 61 Q C -0.311 175.737 176.000 0.080 0.000 0.975 61 Q CA 1.079 56.923 55.803 0.068 0.000 0.836 61 Q CB 0.241 29.056 28.738 0.128 0.000 0.896 61 Q HN 0.420 nan 8.270 nan 0.000 0.428 62 F N -0.118 119.779 119.950 -0.088 0.000 2.651 62 F HA 0.384 4.911 4.527 0.001 0.000 0.329 62 F C -1.659 174.134 175.800 -0.013 0.000 1.186 62 F CA -0.830 57.100 58.000 -0.118 0.000 1.046 62 F CB 1.109 40.062 39.000 -0.078 0.000 1.296 62 F HN -0.174 nan 8.300 nan 0.000 0.497 63 I N 4.577 124.999 120.570 -0.248 0.000 2.512 63 I HA 0.440 4.610 4.170 0.001 0.000 0.287 63 I C -0.521 175.483 176.117 -0.189 0.000 1.069 63 I CA -0.864 60.398 61.300 -0.063 0.000 1.056 63 I CB 2.227 40.177 38.000 -0.084 0.000 1.229 63 I HN 0.582 nan 8.210 nan 0.000 0.429 64 T N 1.714 116.206 114.554 -0.104 0.000 2.929 64 T HA 0.850 5.201 4.350 0.001 0.000 0.284 64 T C -0.036 174.571 174.700 -0.155 0.000 1.014 64 T CA -0.547 61.320 62.100 -0.389 0.000 1.051 64 T CB 1.865 70.273 68.868 -0.766 0.000 1.028 64 T HN 0.817 nan 8.240 nan 0.000 0.485 65 S N 1.291 116.887 115.700 -0.174 0.000 2.643 65 S HA 0.789 5.260 4.470 0.001 0.000 0.270 65 S C -0.942 173.691 174.600 0.056 0.000 1.166 65 S CA -1.145 56.976 58.200 -0.131 0.000 0.815 65 S CB 1.432 64.418 63.200 -0.357 0.000 1.139 65 S HN 1.398 nan 8.310 nan 0.000 0.472 66 M N -0.138 119.536 119.600 0.122 0.000 2.773 66 M HA 0.896 5.376 4.480 0.001 0.000 0.270 66 M C -2.003 174.454 176.300 0.261 0.000 1.238 66 M CA -0.991 54.417 55.300 0.180 0.000 0.832 66 M CB 1.833 34.491 32.600 0.096 0.000 1.672 66 M HN 1.215 nan 8.290 nan 0.000 0.480 67 Y N -1.671 118.669 120.300 0.067 0.000 2.641 67 Y HA 0.803 5.354 4.550 0.001 0.000 0.333 67 Y C -2.437 173.448 175.900 -0.025 0.000 1.174 67 Y CA -1.404 56.703 58.100 0.011 0.000 1.057 67 Y CB 0.838 39.255 38.460 -0.073 0.000 1.322 67 Y HN 0.610 nan 8.280 nan 0.000 0.457 68 V N 3.504 123.530 119.914 0.187 0.000 2.495 68 V HA 0.433 4.553 4.120 0.001 0.000 0.298 68 V C -0.108 176.080 176.094 0.156 0.000 1.031 68 V CA -1.212 61.119 62.300 0.053 0.000 0.871 68 V CB 1.387 33.220 31.823 0.016 0.000 0.988 68 V HN 0.715 nan 8.190 nan 0.000 0.432 69 K N 1.903 122.358 120.400 0.091 0.000 2.156 69 K HA 0.156 4.477 4.320 0.001 0.000 0.242 69 K C 1.674 178.307 176.600 0.054 0.000 1.033 69 K CA 0.566 56.918 56.287 0.107 0.000 0.878 69 K CB 0.541 33.075 32.500 0.057 0.000 1.057 69 K HN 0.836 nan 8.250 nan 0.000 0.505 70 S N 0.122 115.845 115.700 0.038 0.000 2.402 70 S HA -0.157 4.313 4.470 0.001 0.000 0.229 70 S C 1.149 175.758 174.600 0.015 0.000 1.021 70 S CA 1.491 59.704 58.200 0.021 0.000 0.974 70 S CB -0.254 62.953 63.200 0.012 0.000 0.800 70 S HN 0.653 nan 8.310 nan 0.000 0.484 71 D N 0.765 121.172 120.400 0.012 0.000 2.363 71 D HA 0.189 4.830 4.640 0.001 0.000 0.226 71 D C 1.449 177.751 176.300 0.003 0.000 1.020 71 D CA 0.801 54.805 54.000 0.006 0.000 0.892 71 D CB -0.744 40.058 40.800 0.003 0.000 0.900 71 D HN 0.698 nan 8.370 nan 0.000 0.531 72 G N -0.735 108.065 108.800 0.001 0.000 2.176 72 G HA2 -0.251 3.709 3.960 0.001 0.000 0.232 72 G HA3 -0.251 3.709 3.960 0.001 0.000 0.232 72 G C 0.388 175.263 174.900 -0.041 0.000 0.986 72 G CA 0.194 45.287 45.100 -0.011 0.000 0.643 72 G HN 0.457 nan 8.290 nan 0.000 0.522 73 T N 1.593 116.121 114.554 -0.044 0.000 2.902 73 T HA 0.407 4.757 4.350 0.001 0.000 0.301 73 T C 0.478 175.099 174.700 -0.133 0.000 1.012 73 T CA 0.243 62.298 62.100 -0.076 0.000 1.151 73 T CB 1.619 70.449 68.868 -0.064 0.000 0.946 73 T HN 0.672 nan 8.240 nan 0.000 0.542 74 L N 3.971 125.097 121.223 -0.162 0.000 2.397 74 L HA 0.419 4.760 4.340 0.001 0.000 0.271 74 L C -0.215 176.498 176.870 -0.260 0.000 1.148 74 L CA 0.035 54.746 54.840 -0.214 0.000 0.825 74 L CB 0.485 42.417 42.059 -0.211 0.000 1.117 74 L HN 0.559 nan 8.230 nan 0.000 0.456 75 N N 4.267 122.742 118.700 -0.376 0.000 2.461 75 N HA 0.522 5.263 4.740 0.001 0.000 0.284 75 N C -1.584 173.821 175.510 -0.176 0.000 1.049 75 N CA -0.358 52.434 53.050 -0.430 0.000 0.889 75 N CB 1.448 39.250 38.487 -1.142 0.000 1.365 75 N HN 0.506 nan 8.380 nan 0.000 0.499 76 L N 1.432 122.639 121.223 -0.026 0.000 2.295 76 L HA 0.749 5.090 4.340 0.001 0.000 0.285 76 L C 0.838 177.769 176.870 0.102 0.000 1.035 76 L CA -0.766 54.102 54.840 0.047 0.000 0.806 76 L CB 1.506 43.465 42.059 -0.167 0.000 1.214 76 L HN 0.508 nan 8.230 nan 0.000 0.426 77 G N 2.714 111.540 108.800 0.044 0.000 2.473 77 G HA2 0.713 4.673 3.960 0.001 0.000 0.321 77 G HA3 0.713 4.673 3.960 0.001 0.000 0.321 77 G C -1.831 172.915 174.900 -0.255 0.000 1.200 77 G CA -0.400 44.368 45.100 -0.553 0.000 0.963 77 G HN 0.351 nan 8.290 nan 0.000 0.483 78 L N -0.367 120.641 121.223 -0.358 0.000 2.445 78 L HA 0.706 5.047 4.340 0.001 0.000 0.262 78 L C -0.781 175.866 176.870 -0.370 0.000 0.974 78 L CA -0.657 53.969 54.840 -0.357 0.000 0.822 78 L CB 2.478 44.386 42.059 -0.251 0.000 1.339 78 L HN 0.624 nan 8.230 nan 0.000 0.409 79 Q N 3.181 122.716 119.800 -0.443 0.000 2.285 79 Q HA 0.754 5.094 4.340 0.001 0.000 0.269 79 Q C -2.181 173.535 176.000 -0.473 0.000 1.030 79 Q CA -0.671 54.924 55.803 -0.346 0.000 0.788 79 Q CB 2.317 30.932 28.738 -0.205 0.000 1.266 79 Q HN 0.592 nan 8.270 nan 0.000 0.438 80 V N 4.038 123.705 119.914 -0.412 0.000 2.656 80 V HA 0.331 4.451 4.120 0.001 0.000 0.307 80 V C 0.040 175.930 176.094 -0.339 0.000 1.051 80 V CA -0.729 61.303 62.300 -0.447 0.000 0.893 80 V CB 1.566 33.024 31.823 -0.609 0.000 0.999 80 V HN 1.048 nan 8.190 nan 0.000 0.426 81 N N 3.648 122.122 118.700 -0.377 0.000 2.714 81 N HA -0.253 4.487 4.740 0.001 0.000 0.252 81 N C 0.634 175.992 175.510 -0.254 0.000 1.014 81 N CA 1.490 54.267 53.050 -0.454 0.000 0.735 81 N CB -0.801 37.140 38.487 -0.911 0.000 0.924 81 N HN 1.961 nan 8.380 nan 0.000 0.540 82 A N -1.789 120.918 122.820 -0.188 0.000 2.832 82 A HA -0.231 4.089 4.320 0.001 0.000 0.280 82 A C 1.096 178.611 177.584 -0.115 0.000 1.464 82 A CA 1.569 53.525 52.037 -0.135 0.000 0.804 82 A CB -2.366 16.571 19.000 -0.104 0.000 1.020 82 A HN 1.774 nan 8.150 nan 0.000 0.563 83 S N -0.030 115.591 115.700 -0.131 0.000 2.625 83 S HA 0.693 5.164 4.470 0.001 0.000 0.262 83 S C 0.654 175.212 174.600 -0.071 0.000 1.223 83 S CA 0.198 58.343 58.200 -0.092 0.000 0.993 83 S CB 0.715 63.858 63.200 -0.095 0.000 1.051 83 S HN 2.021 nan 8.310 nan 0.000 0.562 84 S N 0.496 116.171 115.700 -0.042 0.000 2.617 84 S HA 0.333 4.804 4.470 0.001 0.000 0.269 84 S C -0.227 174.354 174.600 -0.032 0.000 1.292 84 S CA -1.000 57.193 58.200 -0.012 0.000 1.010 84 S CB -0.166 63.044 63.200 0.016 0.000 0.944 84 S HN 0.655 nan 8.310 nan 0.000 0.536 85 N N 2.522 121.222 118.700 -0.000 0.000 2.452 85 N HA 0.093 4.834 4.740 0.001 0.000 0.266 85 N C -0.457 174.959 175.510 -0.158 0.000 1.209 85 N CA 0.189 53.175 53.050 -0.107 0.000 0.929 85 N CB 0.338 38.813 38.487 -0.020 0.000 1.063 85 N HN 0.507 nan 8.380 nan 0.000 0.472 86 K N 2.834 123.077 120.400 -0.263 0.000 2.201 86 K HA 0.314 4.635 4.320 0.001 0.000 0.278 86 K C -0.501 175.904 176.600 -0.326 0.000 1.027 86 K CA -0.338 55.855 56.287 -0.158 0.000 0.909 86 K CB 0.800 33.244 32.500 -0.094 0.000 1.062 86 K HN 0.404 nan 8.250 nan 0.000 0.465 87 Y N 1.275 121.597 120.300 0.038 0.000 2.485 87 Y HA 0.519 5.069 4.550 0.001 0.000 0.345 87 Y C 0.164 176.054 175.900 -0.018 0.000 0.998 87 Y CA -0.842 57.271 58.100 0.021 0.000 1.059 87 Y CB 1.803 40.306 38.460 0.072 0.000 1.234 87 Y HN 0.338 nan 8.280 nan 0.000 0.461 88 I N 2.402 123.038 120.570 0.110 0.000 2.512 88 I HA 0.278 4.448 4.170 0.001 0.000 0.287 88 I C -0.693 175.404 176.117 -0.032 0.000 1.069 88 I CA -0.731 60.576 61.300 0.011 0.000 1.056 88 I CB 1.959 39.929 38.000 -0.049 0.000 1.229 88 I HN 0.630 nan 8.210 nan 0.000 0.429 89 S N 4.503 120.174 115.700 -0.049 0.000 2.610 89 S HA 0.516 4.987 4.470 0.001 0.000 0.273 89 S C -0.430 174.116 174.600 -0.090 0.000 1.274 89 S CA -0.555 57.590 58.200 -0.093 0.000 1.023 89 S CB 1.348 64.497 63.200 -0.084 0.000 0.962 89 S HN 0.615 nan 8.310 nan 0.000 0.523 90 c N 3.896 122.435 118.600 -0.103 0.000 2.351 90 c HA 0.550 5.121 4.570 0.001 0.000 0.326 90 c C -1.850 172.201 174.090 -0.065 0.000 1.272 90 c CA -1.434 54.843 56.329 -0.086 0.000 1.650 90 c CB 1.200 43.655 42.510 -0.092 0.000 2.257 90 c HN 0.749 nan 8.230 nan 0.000 0.505 91 P HA 0.179 nan 4.420 nan 0.000 0.232 91 P C -0.507 176.786 177.300 -0.011 0.000 1.738 91 P CA 0.854 63.938 63.100 -0.026 0.000 0.948 91 P CB -0.079 31.610 31.700 -0.018 0.000 1.943 92 I N -0.921 119.635 120.570 -0.023 0.000 2.692 92 I HA 0.286 4.457 4.170 0.001 0.000 0.293 92 I C -0.837 175.263 176.117 -0.029 0.000 1.200 92 I CA -1.144 60.154 61.300 -0.002 0.000 1.036 92 I CB 3.080 41.090 38.000 0.016 0.000 1.258 92 I HN -0.159 nan 8.210 nan 0.000 0.421 93 E N 7.879 128.084 120.200 0.008 0.000 2.152 93 E HA 0.274 4.625 4.350 0.001 0.000 0.285 93 E C -0.960 175.639 176.600 -0.000 0.000 1.043 93 E CA -0.720 55.680 56.400 -0.000 0.000 0.839 93 E CB 0.851 30.568 29.700 0.029 0.000 1.069 93 E HN 0.405 nan 8.360 nan 0.000 0.399 94 I N 4.062 124.576 120.570 -0.092 0.000 2.474 94 I HA 0.126 4.296 4.170 0.001 0.000 0.287 94 I C 0.366 176.501 176.117 0.030 0.000 1.048 94 I CA 0.072 61.275 61.300 -0.161 0.000 1.383 94 I CB 1.096 38.909 38.000 -0.312 0.000 1.412 94 I HN 0.598 nan 8.210 nan 0.000 0.531 95 E N 6.493 126.805 120.200 0.187 0.000 2.141 95 E HA 0.352 4.702 4.350 0.001 0.000 0.259 95 E C -0.679 176.026 176.600 0.175 0.000 0.883 95 E CA -0.729 55.768 56.400 0.162 0.000 0.744 95 E CB 1.861 31.665 29.700 0.174 0.000 1.150 95 E HN 0.419 nan 8.360 nan 0.000 0.420 96 L N 1.528 122.812 121.223 0.103 0.000 2.593 96 L HA -0.052 4.289 4.340 0.001 0.000 0.287 96 L C 1.438 178.373 176.870 0.109 0.000 1.243 96 L CA 1.085 55.984 54.840 0.099 0.000 0.890 96 L CB -0.097 42.002 42.059 0.067 0.000 1.134 96 L HN 1.003 nan 8.230 nan 0.000 0.502 97 G N 1.255 110.131 108.800 0.126 0.000 2.175 97 G HA2 -0.183 3.777 3.960 0.001 0.000 0.244 97 G HA3 -0.183 3.777 3.960 0.001 0.000 0.244 97 G C 0.124 175.011 174.900 -0.021 0.000 0.982 97 G CA -0.401 44.754 45.100 0.092 0.000 0.641 97 G HN 0.521 nan 8.290 nan 0.000 0.527 98 Q N -1.097 118.710 119.800 0.012 0.000 2.297 98 Q HA 0.578 4.918 4.340 0.001 0.000 0.268 98 Q C -0.400 175.464 176.000 -0.226 0.000 1.045 98 Q CA -0.763 54.986 55.803 -0.089 0.000 0.861 98 Q CB 1.217 29.932 28.738 -0.037 0.000 1.344 98 Q HN 0.361 nan 8.270 nan 0.000 0.452 99 W N 1.198 122.350 121.300 -0.246 0.000 2.261 99 W HA 0.374 5.035 4.660 0.002 0.000 0.323 99 W C -0.484 175.681 176.519 -0.589 0.000 1.243 99 W CA 0.056 57.268 57.345 -0.221 0.000 1.210 99 W CB 0.604 30.003 29.460 -0.100 0.000 1.149 99 W HN 0.418 nan 8.180 nan 0.000 0.562 100 Y N 0.703 121.232 120.300 0.382 0.000 2.544 100 Y HA 0.186 4.737 4.550 0.001 0.000 0.342 100 Y C -0.243 175.794 175.900 0.228 0.000 1.062 100 Y CA -1.384 56.862 58.100 0.243 0.000 1.023 100 Y CB 1.486 40.036 38.460 0.151 0.000 1.308 100 Y HN 0.316 nan 8.280 nan 0.000 0.457 101 H N 2.107 121.327 119.070 0.251 0.000 2.458 101 H HA 0.760 5.317 4.556 0.001 0.000 0.330 101 H C -1.606 173.807 175.328 0.141 0.000 1.111 101 H CA -0.348 55.791 56.048 0.152 0.000 1.245 101 H CB 1.511 31.322 29.762 0.082 0.000 1.456 101 H HN 0.543 nan 8.280 nan 0.000 0.488 102 V N 4.927 124.676 119.914 -0.275 0.000 2.709 102 V HA 0.289 4.410 4.120 0.001 0.000 0.308 102 V C -0.533 175.493 176.094 -0.114 0.000 1.062 102 V CA -0.567 61.681 62.300 -0.086 0.000 0.901 102 V CB 1.969 33.764 31.823 -0.048 0.000 1.003 102 V HN 0.877 nan 8.190 nan 0.000 0.425 103 c N 2.868 121.494 118.600 0.043 0.000 2.712 103 c HA 0.698 5.269 4.570 0.001 0.000 0.308 103 c C -0.711 173.430 174.090 0.084 0.000 1.201 103 c CA -0.780 55.615 56.329 0.110 0.000 1.554 103 c CB 1.594 44.185 42.510 0.136 0.000 2.117 103 c HN 0.972 nan 8.230 nan 0.000 0.480 104 H N 0.340 119.484 119.070 0.124 0.000 2.727 104 H HA 0.576 5.132 4.556 0.001 0.000 0.330 104 H C -0.760 174.703 175.328 0.225 0.000 0.986 104 H CA -0.170 55.972 56.048 0.157 0.000 1.251 104 H CB 1.337 31.169 29.762 0.117 0.000 1.493 104 H HN 0.379 nan 8.280 nan 0.000 0.515 105 V N 3.971 124.089 119.914 0.339 0.000 2.384 105 V HA 0.203 4.324 4.120 0.001 0.000 0.287 105 V C -0.872 175.443 176.094 0.368 0.000 1.020 105 V CA -0.807 61.675 62.300 0.302 0.000 0.850 105 V CB 0.940 32.908 31.823 0.241 0.000 0.987 105 V HN 0.735 nan 8.190 nan 0.000 0.436 106 W N 4.475 125.900 121.300 0.209 0.000 2.785 106 W HA 0.701 5.361 4.660 0.001 0.000 0.333 106 W C -0.402 176.206 176.519 0.149 0.000 1.062 106 W CA -0.646 56.827 57.345 0.214 0.000 1.233 106 W CB 2.085 31.790 29.460 0.409 0.000 1.413 106 W HN 0.469 nan 8.180 nan 0.000 0.489 107 S N 3.765 118.916 115.700 -0.915 0.000 2.774 107 S HA 0.393 4.863 4.470 0.001 0.000 0.297 107 S C 0.737 174.629 174.600 -1.180 0.000 1.143 107 S CA 0.023 57.653 58.200 -0.949 0.000 1.090 107 S CB 0.660 63.622 63.200 -0.396 0.000 1.019 107 S HN 0.918 nan 8.310 nan 0.000 0.482 108 G N 2.976 110.851 108.800 -1.542 0.000 2.509 108 G HA2 -0.067 3.893 3.960 0.001 0.000 0.218 108 G HA3 -0.067 3.893 3.960 0.001 0.000 0.218 108 G C 1.178 175.935 174.900 -0.239 0.000 1.124 108 G CA 1.017 45.753 45.100 -0.607 0.000 0.776 108 G HN 0.649 nan 8.290 nan 0.000 0.547 109 V N 2.300 122.043 119.914 -0.286 0.000 2.261 109 V HA -0.128 3.993 4.120 0.001 0.000 0.246 109 V C 2.364 178.401 176.094 -0.095 0.000 1.047 109 V CA 2.214 64.426 62.300 -0.146 0.000 1.015 109 V CB -0.336 31.404 31.823 -0.139 0.000 0.642 109 V HN 0.627 nan 8.190 nan 0.000 0.446 110 D N -0.730 119.601 120.400 -0.115 0.000 2.398 110 D HA 0.176 4.816 4.640 0.001 0.000 0.210 110 D C 1.531 177.812 176.300 -0.032 0.000 1.094 110 D CA 0.794 54.758 54.000 -0.059 0.000 0.839 110 D CB 0.512 41.279 40.800 -0.055 0.000 0.963 110 D HN 0.554 nan 8.370 nan 0.000 0.506 111 G N 1.467 110.236 108.800 -0.051 0.000 2.160 111 G HA2 -0.337 3.623 3.960 0.001 0.000 0.251 111 G HA3 -0.337 3.623 3.960 0.001 0.000 0.251 111 G C 0.133 175.075 174.900 0.069 0.000 1.008 111 G CA 0.239 45.371 45.100 0.053 0.000 0.724 111 G HN 0.629 nan 8.290 nan 0.000 0.514 112 R N -0.344 120.152 120.500 -0.007 0.000 2.404 112 R HA 0.737 5.078 4.340 0.001 0.000 0.291 112 R C 0.218 176.578 176.300 0.100 0.000 1.025 112 R CA -0.762 55.359 56.100 0.036 0.000 0.991 112 R CB 0.547 30.848 30.300 0.000 0.000 1.053 112 R HN 0.313 nan 8.270 nan 0.000 0.479 113 M N 3.674 123.353 119.600 0.133 0.000 2.321 113 M HA 0.581 5.061 4.480 0.001 0.000 0.315 113 M C -1.815 174.536 176.300 0.084 0.000 1.052 113 M CA -0.452 54.953 55.300 0.175 0.000 0.936 113 M CB 2.099 34.797 32.600 0.163 0.000 1.639 113 M HN 0.776 nan 8.290 nan 0.000 0.433 114 A N 4.265 127.141 122.820 0.094 0.000 2.455 114 A HA 0.753 5.074 4.320 0.001 0.000 0.300 114 A C -1.365 176.204 177.584 -0.024 0.000 1.040 114 A CA -0.636 51.397 52.037 -0.008 0.000 0.697 114 A CB 1.561 20.581 19.000 0.033 0.000 1.265 114 A HN 0.943 nan 8.150 nan 0.000 0.407 115 V N -0.701 119.076 119.914 -0.229 0.000 2.864 115 V HA 0.932 5.052 4.120 0.001 0.000 0.314 115 V C -1.258 174.603 176.094 -0.388 0.000 1.073 115 V CA -0.978 61.184 62.300 -0.230 0.000 0.956 115 V CB 1.354 32.988 31.823 -0.316 0.000 1.023 115 V HN 0.778 nan 8.190 nan 0.000 0.435 116 Y N 1.069 121.303 120.300 -0.110 0.000 2.477 116 Y HA 0.855 5.406 4.550 0.001 0.000 0.347 116 Y C 0.207 176.097 175.900 -0.017 0.000 0.981 116 Y CA -0.468 57.608 58.100 -0.039 0.000 1.033 116 Y CB 2.502 40.965 38.460 0.005 0.000 1.245 116 Y HN 1.070 nan 8.280 nan 0.000 0.455 117 A N 2.601 125.509 122.820 0.148 0.000 2.332 117 A HA 0.614 4.934 4.320 0.001 0.000 0.300 117 A C -0.388 177.307 177.584 0.186 0.000 1.153 117 A CA -0.832 51.286 52.037 0.136 0.000 0.764 117 A CB 0.145 19.176 19.000 0.052 0.000 1.174 117 A HN 0.890 nan 8.150 nan 0.000 0.467 118 N N 1.355 120.202 118.700 0.246 0.000 2.758 118 N HA -0.201 4.539 4.740 0.001 0.000 0.248 118 N C 1.016 176.596 175.510 0.118 0.000 1.076 118 N CA 2.496 55.666 53.050 0.199 0.000 0.696 118 N CB -1.241 37.350 38.487 0.174 0.000 0.979 118 N HN 2.158 nan 8.380 nan 0.000 0.550 119 G N -2.453 106.426 108.800 0.131 0.000 2.212 119 G HA2 -0.321 3.640 3.960 0.001 0.000 0.266 119 G HA3 -0.321 3.640 3.960 0.001 0.000 0.266 119 G C 0.092 175.079 174.900 0.145 0.000 0.978 119 G CA 0.672 45.799 45.100 0.044 0.000 0.632 119 G HN 0.599 nan 8.290 nan 0.000 0.537 120 S N 2.414 118.237 115.700 0.206 0.000 2.549 120 S HA 0.678 5.148 4.470 0.001 0.000 0.297 120 S C -2.327 172.392 174.600 0.199 0.000 1.115 120 S CA -0.959 57.360 58.200 0.199 0.000 1.059 120 S CB 2.698 65.955 63.200 0.095 0.000 1.046 120 S HN 0.301 nan 8.310 nan 0.000 0.506 121 P HA 0.244 nan 4.420 nan 0.000 0.276 121 P C -0.220 176.920 177.300 -0.266 0.000 1.235 121 P CA -0.318 62.526 63.100 -0.426 0.000 0.772 121 P CB 0.631 32.157 31.700 -0.290 0.000 0.871 122 c N 2.636 121.040 118.600 -0.327 0.000 2.611 122 c HA 0.524 5.094 4.570 0.001 0.000 0.282 122 c C 1.335 175.325 174.090 -0.167 0.000 1.321 122 c CA 0.878 57.094 56.329 -0.187 0.000 1.747 122 c CB -0.619 41.791 42.510 -0.166 0.000 2.124 122 c HN 0.835 nan 8.230 nan 0.000 0.531 123 G N 0.031 108.700 108.800 -0.219 0.000 2.356 123 G HA2 0.440 4.400 3.960 0.001 0.000 0.300 123 G HA3 0.440 4.400 3.960 0.001 0.000 0.300 123 G C -0.874 173.937 174.900 -0.149 0.000 1.331 123 G CA 0.152 45.163 45.100 -0.147 0.000 0.905 123 G HN 0.344 nan 8.290 nan 0.000 0.587 124 T N -2.373 112.130 114.554 -0.086 0.000 2.864 124 T HA 0.847 5.198 4.350 0.001 0.000 0.289 124 T C -0.326 174.362 174.700 -0.020 0.000 1.082 124 T CA -0.491 61.576 62.100 -0.054 0.000 1.009 124 T CB 2.261 71.107 68.868 -0.037 0.000 1.234 124 T HN 1.448 nan 8.240 nan 0.000 0.526 125 M N 0.917 120.520 119.600 0.005 0.000 2.470 125 M HA 0.511 4.992 4.480 0.001 0.000 0.285 125 M C -1.601 174.722 176.300 0.038 0.000 1.213 125 M CA -0.565 54.748 55.300 0.020 0.000 0.901 125 M CB 2.176 34.789 32.600 0.023 0.000 1.718 125 M HN 0.716 nan 8.290 nan 0.000 0.469 126 E N 1.897 122.118 120.200 0.036 0.000 2.267 126 E HA 0.390 4.740 4.350 0.001 0.000 0.258 126 E C -0.565 176.070 176.600 0.058 0.000 1.074 126 E CA -0.319 56.107 56.400 0.043 0.000 0.915 126 E CB 0.540 30.258 29.700 0.029 0.000 1.186 126 E HN 0.812 nan 8.360 nan 0.000 0.439 127 N N -0.449 118.290 118.700 0.065 0.000 2.696 127 N HA -0.146 4.594 4.740 0.001 0.000 0.256 127 N C -1.170 174.398 175.510 0.097 0.000 1.031 127 N CA 0.455 53.550 53.050 0.075 0.000 0.730 127 N CB -1.124 37.393 38.487 0.051 0.000 0.894 127 N HN 0.108 nan 8.380 nan 0.000 0.544 128 V N -0.523 119.487 119.914 0.160 0.000 2.340 128 V HA 0.581 4.702 4.120 0.001 0.000 0.277 128 V C 1.261 177.589 176.094 0.390 0.000 1.017 128 V CA 0.010 62.425 62.300 0.192 0.000 0.820 128 V CB 1.191 33.132 31.823 0.196 0.000 1.028 128 V HN 0.614 nan 8.190 nan 0.000 0.436 129 G N 3.565 112.531 108.800 0.277 0.000 2.198 129 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 129 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 129 G C 0.294 175.482 174.900 0.480 0.000 1.025 129 G CA 0.591 45.949 45.100 0.431 0.000 0.769 129 G HN 0.757 nan 8.290 nan 0.000 0.507 130 K N 0.183 120.749 120.400 0.277 0.000 2.453 130 K HA 0.392 4.713 4.320 0.001 0.000 0.280 130 K C 1.690 178.393 176.600 0.172 0.000 1.045 130 K CA 1.170 57.563 56.287 0.177 0.000 1.059 130 K CB -0.418 32.148 32.500 0.109 0.000 0.901 130 K HN 1.442 nan 8.250 nan 0.000 0.475 131 G N 2.646 111.531 108.800 0.143 0.000 2.205 131 G HA2 -0.305 3.655 3.960 0.001 0.000 0.261 131 G HA3 -0.305 3.655 3.960 0.001 0.000 0.261 131 G C -0.128 174.889 174.900 0.196 0.000 0.980 131 G CA 0.618 45.794 45.100 0.126 0.000 0.632 131 G HN 0.859 nan 8.290 nan 0.000 0.533 132 H N 1.135 120.324 119.070 0.198 0.000 2.511 132 H HA 0.699 5.255 4.556 0.001 0.000 0.346 132 H C 0.144 175.653 175.328 0.303 0.000 1.128 132 H CA 0.274 56.467 56.048 0.240 0.000 1.342 132 H CB 0.680 30.610 29.762 0.279 0.000 1.470 132 H HN 0.338 nan 8.280 nan 0.000 0.546 133 Q N 4.443 123.945 119.800 -0.498 0.000 2.310 133 Q HA 0.327 4.667 4.340 0.001 0.000 0.270 133 Q C -0.433 175.223 176.000 -0.574 0.000 1.025 133 Q CA -0.711 54.899 55.803 -0.322 0.000 0.772 133 Q CB 2.381 31.049 28.738 -0.118 0.000 1.253 133 Q HN 0.647 nan 8.270 nan 0.000 0.450 134 I N 2.257 122.674 120.570 -0.254 0.000 2.598 134 I HA 0.012 4.183 4.170 0.001 0.000 0.284 134 I C 0.370 176.472 176.117 -0.024 0.000 1.140 134 I CA 0.238 61.493 61.300 -0.075 0.000 1.420 134 I CB 0.654 38.702 38.000 0.081 0.000 1.387 134 I HN 0.540 nan 8.210 nan 0.000 0.553 135 S N 5.212 120.921 115.700 0.015 0.000 2.572 135 S HA 0.315 4.785 4.470 0.001 0.000 0.279 135 S C 0.509 175.125 174.600 0.027 0.000 1.341 135 S CA -0.938 57.276 58.200 0.023 0.000 1.043 135 S CB 1.042 64.267 63.200 0.042 0.000 0.887 135 S HN 0.750 nan 8.310 nan 0.000 0.516 136 A N 1.313 124.145 122.820 0.020 0.000 2.520 136 A HA 0.494 4.814 4.320 0.001 0.000 0.235 136 A C 1.461 179.059 177.584 0.023 0.000 1.065 136 A CA 0.184 52.233 52.037 0.020 0.000 0.764 136 A CB -0.985 18.024 19.000 0.016 0.000 1.002 136 A HN 2.052 nan 8.150 nan 0.000 0.502 137 G N 0.716 109.531 108.800 0.024 0.000 2.131 137 G HA2 0.094 4.054 3.960 0.001 0.000 0.223 137 G HA3 0.094 4.054 3.960 0.001 0.000 0.223 137 G C 0.751 175.667 174.900 0.028 0.000 0.990 137 G CA 0.369 45.484 45.100 0.025 0.000 0.671 137 G HN 1.980 nan 8.290 nan 0.000 0.521 138 G N -0.048 108.770 108.800 0.031 0.000 2.398 138 G HA2 0.503 4.463 3.960 0.001 0.000 0.246 138 G HA3 0.503 4.463 3.960 0.001 0.000 0.246 138 G C 0.204 175.120 174.900 0.026 0.000 1.289 138 G CA 0.837 45.956 45.100 0.031 0.000 0.869 138 G HN 0.500 nan 8.290 nan 0.000 0.543 139 T N 1.474 116.040 114.554 0.021 0.000 2.799 139 T HA 0.391 4.741 4.350 0.001 0.000 0.286 139 T C 0.142 174.838 174.700 -0.005 0.000 0.973 139 T CA -0.266 61.853 62.100 0.032 0.000 1.035 139 T CB 1.631 70.523 68.868 0.040 0.000 0.932 139 T HN 0.258 nan 8.240 nan 0.000 0.469 140 V N 4.369 124.286 119.914 0.006 0.000 2.398 140 V HA 0.502 4.622 4.120 0.001 0.000 0.286 140 V C -0.166 175.944 176.094 0.026 0.000 1.026 140 V CA -0.562 61.662 62.300 -0.127 0.000 0.868 140 V CB 1.664 33.338 31.823 -0.248 0.000 0.982 140 V HN 0.658 nan 8.190 nan 0.000 0.443 141 V N 5.937 125.800 119.914 -0.085 0.000 2.604 141 V HA 0.546 4.667 4.120 0.001 0.000 0.305 141 V C -0.559 175.494 176.094 -0.069 0.000 1.043 141 V CA -0.612 61.707 62.300 0.030 0.000 0.888 141 V CB 2.158 34.035 31.823 0.089 0.000 0.995 141 V HN 0.578 nan 8.190 nan 0.000 0.429 142 I N 3.432 124.002 120.570 -0.000 0.000 2.404 142 I HA 0.626 4.796 4.170 0.001 0.000 0.293 142 I C 1.122 177.079 176.117 -0.267 0.000 0.992 142 I CA 0.288 61.531 61.300 -0.094 0.000 1.149 142 I CB 0.739 38.759 38.000 0.034 0.000 1.315 142 I HN 0.902 nan 8.210 nan 0.000 0.446 143 G N 5.168 113.716 108.800 -0.420 0.000 2.234 143 G HA2 -0.161 3.799 3.960 0.001 0.000 0.235 143 G HA3 -0.161 3.799 3.960 0.001 0.000 0.235 143 G C 0.197 174.999 174.900 -0.163 0.000 0.997 143 G CA -0.318 44.485 45.100 -0.495 0.000 0.623 143 G HN 0.505 nan 8.290 nan 0.000 0.514 144 Q N -0.287 119.389 119.800 -0.207 0.000 2.456 144 Q HA 0.554 4.894 4.340 0.001 0.000 0.283 144 Q C -1.330 174.607 176.000 -0.104 0.000 1.084 144 Q CA -0.768 54.866 55.803 -0.282 0.000 0.801 144 Q CB 1.921 29.978 28.738 -1.135 0.000 1.434 144 Q HN 0.253 nan 8.270 nan 0.000 0.419 145 E N 1.990 122.214 120.200 0.041 0.000 2.109 145 E HA 0.188 4.538 4.350 0.001 0.000 0.278 145 E C -0.959 175.713 176.600 0.119 0.000 0.954 145 E CA -0.327 56.070 56.400 -0.005 0.000 0.779 145 E CB 0.862 30.432 29.700 -0.217 0.000 1.093 145 E HN 0.437 nan 8.360 nan 0.000 0.401 146 Q N 2.815 122.669 119.800 0.089 0.000 2.332 146 Q HA 0.113 4.453 4.340 0.001 0.000 0.263 146 Q C -0.109 175.839 176.000 -0.087 0.000 0.979 146 Q CA 0.124 55.946 55.803 0.031 0.000 0.885 146 Q CB 0.960 29.705 28.738 0.011 0.000 1.218 146 Q HN 0.369 nan 8.270 nan 0.000 0.405 147 D N 1.263 121.574 120.400 -0.148 0.000 2.469 147 D HA 0.123 4.763 4.640 0.001 0.000 0.213 147 D C -0.343 175.872 176.300 -0.143 0.000 1.135 147 D CA 0.429 54.347 54.000 -0.136 0.000 0.834 147 D CB 0.729 41.449 40.800 -0.134 0.000 1.009 147 D HN 0.356 nan 8.370 nan 0.000 0.507 148 K N 0.564 120.860 120.400 -0.173 0.000 2.587 148 K HA 0.175 4.495 4.320 0.001 0.000 0.276 148 K C -1.128 175.381 176.600 -0.153 0.000 0.956 148 K CA -0.679 55.513 56.287 -0.158 0.000 0.857 148 K CB 1.844 34.229 32.500 -0.191 0.000 1.431 148 K HN -0.318 nan 8.250 nan 0.000 0.420 149 I N 3.240 123.749 120.570 -0.100 0.000 2.872 149 I HA -0.026 4.144 4.170 0.001 0.000 0.287 149 I C 1.367 177.432 176.117 -0.087 0.000 1.197 149 I CA 2.076 63.336 61.300 -0.066 0.000 1.390 149 I CB -0.918 37.060 38.000 -0.037 0.000 1.400 149 I HN 0.998 nan 8.210 nan 0.000 0.544 150 G N 4.441 113.208 108.800 -0.054 0.000 2.168 150 G HA2 -0.140 3.820 3.960 0.001 0.000 0.257 150 G HA3 -0.140 3.820 3.960 0.001 0.000 0.257 150 G C 0.482 175.208 174.900 -0.289 0.000 0.997 150 G CA 0.305 45.390 45.100 -0.024 0.000 0.708 150 G HN 1.225 nan 8.290 nan 0.000 0.520 151 G N -2.834 105.599 108.800 -0.612 0.000 2.578 151 G HA2 0.697 4.657 3.960 0.001 0.000 0.302 151 G HA3 0.697 4.657 3.960 0.001 0.000 0.302 151 G C 0.914 175.123 174.900 -1.152 0.000 1.243 151 G CA 1.156 45.486 45.100 -1.282 0.000 0.843 151 G HN 2.069 nan 8.290 nan 0.000 0.486 152 G N -0.858 107.387 108.800 -0.926 0.000 2.272 152 G HA2 -0.065 3.896 3.960 0.001 0.000 0.280 152 G HA3 -0.065 3.896 3.960 0.001 0.000 0.280 152 G C -0.022 174.583 174.900 -0.491 0.000 1.067 152 G CA 0.417 45.188 45.100 -0.549 0.000 0.902 152 G HN 0.941 nan 8.290 nan 0.000 0.500 153 F N 0.308 119.953 119.950 -0.508 0.000 2.418 153 F HA 0.519 5.047 4.527 0.001 0.000 0.341 153 F C 1.034 176.604 175.800 -0.384 0.000 1.120 153 F CA -0.999 56.676 58.000 -0.542 0.000 1.232 153 F CB 0.758 39.232 39.000 -0.876 0.000 1.175 153 F HN 0.216 nan 8.300 nan 0.000 0.569 154 E N 1.861 122.157 120.200 0.161 0.000 2.176 154 E HA 0.197 4.548 4.350 0.001 0.000 0.267 154 E C 0.158 176.985 176.600 0.379 0.000 0.893 154 E CA -0.413 56.135 56.400 0.247 0.000 0.761 154 E CB 1.702 31.488 29.700 0.142 0.000 1.133 154 E HN 0.655 nan 8.360 nan 0.000 0.409 155 E N 1.908 122.362 120.200 0.423 0.000 2.058 155 E HA -0.274 4.076 4.350 0.001 0.000 0.194 155 E C 1.655 178.346 176.600 0.153 0.000 0.997 155 E CA 0.987 57.545 56.400 0.263 0.000 0.801 155 E CB -0.021 29.743 29.700 0.108 0.000 0.746 155 E HN 0.449 nan 8.360 nan 0.000 0.450 156 Q N 1.493 121.366 119.800 0.122 0.000 2.541 156 Q HA -0.124 4.216 4.340 0.001 0.000 0.215 156 Q C 0.628 176.701 176.000 0.122 0.000 0.977 156 Q CA 1.183 57.029 55.803 0.072 0.000 0.934 156 Q CB -0.002 28.766 28.738 0.050 0.000 0.988 156 Q HN 0.491 nan 8.270 nan 0.000 0.521 157 E N 0.858 121.182 120.200 0.208 0.000 2.526 157 E HA 0.105 4.455 4.350 0.001 0.000 0.208 157 E C 0.063 176.883 176.600 0.366 0.000 0.997 157 E CA 0.169 56.776 56.400 0.345 0.000 0.961 157 E CB 0.757 30.684 29.700 0.379 0.000 1.030 157 E HN 0.414 nan 8.360 nan 0.000 0.483 158 S N 0.222 116.078 115.700 0.260 0.000 2.624 158 S HA 0.279 4.750 4.470 0.001 0.000 0.263 158 S C -0.571 174.226 174.600 0.328 0.000 1.287 158 S CA -0.723 57.628 58.200 0.252 0.000 0.990 158 S CB 0.936 64.265 63.200 0.214 0.000 0.950 158 S HN 0.320 nan 8.310 nan 0.000 0.561 159 W N 0.725 122.079 121.300 0.089 0.000 2.715 159 W HA 0.614 5.274 4.660 0.001 0.000 0.331 159 W C -1.067 175.472 176.519 0.033 0.000 1.031 159 W CA -0.304 57.091 57.345 0.083 0.000 1.237 159 W CB 1.774 31.179 29.460 -0.092 0.000 1.378 159 W HN 0.701 nan 8.180 nan 0.000 0.454 160 S N 3.447 118.810 115.700 -0.563 0.000 2.509 160 S HA 0.925 5.395 4.470 0.001 0.000 0.297 160 S C 0.063 173.792 174.600 -1.451 0.000 1.118 160 S CA 0.222 58.110 58.200 -0.521 0.000 1.074 160 S CB 1.494 64.725 63.200 0.051 0.000 1.038 160 S HN 0.951 nan 8.310 nan 0.000 0.498 161 G N 2.110 110.166 108.800 -1.239 0.000 2.352 161 G HA2 0.240 4.201 3.960 0.001 0.000 0.283 161 G HA3 0.240 4.201 3.960 0.001 0.000 0.283 161 G C -2.222 172.245 174.900 -0.721 0.000 1.308 161 G CA -0.843 43.130 45.100 -1.880 0.000 0.892 161 G HN 0.561 nan 8.290 nan 0.000 0.504 162 E N -0.649 119.264 120.200 -0.479 0.000 2.195 162 E HA 0.696 5.047 4.350 0.001 0.000 0.271 162 E C -0.979 175.777 176.600 0.260 0.000 0.923 162 E CA -0.739 55.631 56.400 -0.050 0.000 0.790 162 E CB 2.943 32.523 29.700 -0.200 0.000 1.155 162 E HN 0.569 nan 8.360 nan 0.000 0.402 163 L N 1.260 122.731 121.223 0.414 0.000 2.434 163 L HA 0.626 4.967 4.340 0.001 0.000 0.260 163 L C -1.308 175.638 176.870 0.127 0.000 0.983 163 L CA -0.203 54.829 54.840 0.320 0.000 0.820 163 L CB 1.974 44.167 42.059 0.222 0.000 1.361 163 L HN 0.821 nan 8.230 nan 0.000 0.410 164 S N 0.962 116.568 115.700 -0.157 0.000 2.611 164 S HA 0.450 4.920 4.470 0.001 0.000 0.268 164 S C -0.697 173.440 174.600 -0.773 0.000 1.156 164 S CA -0.227 57.643 58.200 -0.551 0.000 0.817 164 S CB 1.515 64.638 63.200 -0.129 0.000 1.122 164 S HN 0.874 nan 8.310 nan 0.000 0.466 165 D N -0.435 119.328 120.400 -1.061 0.000 2.723 165 D HA -0.142 4.498 4.640 0.001 0.000 0.236 165 D C -0.506 175.562 176.300 -0.386 0.000 1.138 165 D CA 0.701 54.432 54.000 -0.448 0.000 0.676 165 D CB -1.177 39.538 40.800 -0.141 0.000 1.069 165 D HN 0.790 nan 8.370 nan 0.000 0.430 166 L N 1.233 122.086 121.223 -0.617 0.000 2.369 166 L HA 0.298 4.639 4.340 0.001 0.000 0.279 166 L C -0.338 176.506 176.870 -0.045 0.000 1.108 166 L CA 0.498 55.184 54.840 -0.255 0.000 0.852 166 L CB 0.813 42.762 42.059 -0.183 0.000 1.169 166 L HN -0.007 nan 8.230 nan 0.000 0.452 167 Q N 5.018 124.745 119.800 -0.122 0.000 2.337 167 Q HA 0.617 4.958 4.340 0.001 0.000 0.270 167 Q C -1.318 174.437 176.000 -0.408 0.000 1.043 167 Q CA -0.563 55.046 55.803 -0.323 0.000 0.794 167 Q CB 2.467 30.974 28.738 -0.385 0.000 1.281 167 Q HN 0.480 nan 8.270 nan 0.000 0.446 168 V N 2.157 121.732 119.914 -0.565 0.000 2.577 168 V HA 0.528 4.648 4.120 0.001 0.000 0.303 168 V C -0.881 174.960 176.094 -0.422 0.000 1.042 168 V CA -0.811 61.268 62.300 -0.369 0.000 0.872 168 V CB 2.036 33.693 31.823 -0.276 0.000 0.998 168 V HN 0.621 nan 8.190 nan 0.000 0.423 169 W N 2.442 123.684 121.300 -0.098 0.000 2.689 169 W HA 0.396 5.056 4.660 0.000 0.000 0.340 169 W C 0.046 176.517 176.519 -0.080 0.000 1.060 169 W CA -0.611 56.691 57.345 -0.071 0.000 1.218 169 W CB 2.221 31.647 29.460 -0.058 0.000 1.410 169 W HN 0.784 nan 8.180 nan 0.000 0.528 170 D N -0.219 120.277 120.400 0.159 0.000 2.434 170 D HA 0.072 4.713 4.640 0.001 0.000 0.232 170 D C -0.025 176.313 176.300 0.064 0.000 1.166 170 D CA 0.308 54.352 54.000 0.072 0.000 0.830 170 D CB 0.208 41.030 40.800 0.037 0.000 0.960 170 D HN 0.318 nan 8.370 nan 0.000 0.497 171 E N -0.536 119.721 120.200 0.095 0.000 2.392 171 E HA 0.647 4.998 4.350 0.001 0.000 0.269 171 E C -1.131 175.464 176.600 -0.009 0.000 0.924 171 E CA -1.403 55.006 56.400 0.016 0.000 0.784 171 E CB 2.141 31.839 29.700 -0.003 0.000 1.292 171 E HN 0.085 nan 8.360 nan 0.000 0.447 172 A N 2.393 125.179 122.820 -0.057 0.000 2.582 172 A HA 0.322 4.643 4.320 0.001 0.000 0.336 172 A C -0.449 177.078 177.584 -0.094 0.000 1.445 172 A CA -0.482 51.522 52.037 -0.054 0.000 0.997 172 A CB -0.389 18.567 19.000 -0.073 0.000 1.148 172 A HN 0.326 nan 8.150 nan 0.000 0.514 173 L N 2.040 123.170 121.223 -0.155 0.000 2.516 173 L HA 0.124 4.464 4.340 0.001 0.000 0.288 173 L C 1.648 178.413 176.870 -0.175 0.000 1.246 173 L CA 1.082 55.767 54.840 -0.258 0.000 0.844 173 L CB 0.097 41.896 42.059 -0.433 0.000 1.106 173 L HN 0.812 nan 8.230 nan 0.000 0.509 174 T N -1.909 112.542 114.554 -0.173 0.000 2.847 174 T HA 0.205 4.555 4.350 0.001 0.000 0.279 174 T C 1.233 175.862 174.700 -0.118 0.000 0.984 174 T CA -0.196 61.852 62.100 -0.088 0.000 0.988 174 T CB 0.711 69.552 68.868 -0.046 0.000 1.040 174 T HN 0.597 nan 8.240 nan 0.000 0.528 175 T N 0.111 114.671 114.554 0.010 0.000 2.720 175 T HA -0.154 4.196 4.350 0.001 0.000 0.268 175 T C 1.640 176.320 174.700 -0.035 0.000 1.037 175 T CA 2.131 64.267 62.100 0.061 0.000 1.144 175 T CB -0.704 68.274 68.868 0.183 0.000 0.864 175 T HN 0.902 nan 8.240 nan 0.000 0.444 176 H N 1.048 120.072 119.070 -0.077 0.000 2.389 176 H HA 0.039 4.595 4.556 0.000 0.000 0.299 176 H C 2.357 177.598 175.328 -0.145 0.000 1.081 176 H CA 1.541 57.535 56.048 -0.089 0.000 1.345 176 H CB -0.100 29.621 29.762 -0.068 0.000 1.393 176 H HN 0.390 nan 8.280 nan 0.000 0.520 177 Q N -0.385 119.251 119.800 -0.274 0.000 2.050 177 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 177 Q C 2.517 178.259 176.000 -0.430 0.000 0.980 177 Q CA 1.683 57.266 55.803 -0.367 0.000 0.840 177 Q CB -0.117 28.421 28.738 -0.334 0.000 0.898 177 Q HN 0.323 nan 8.270 nan 0.000 0.424 178 V N 1.533 121.169 119.914 -0.462 0.000 2.282 178 V HA -0.324 3.796 4.120 0.001 0.000 0.249 178 V C 2.557 178.423 176.094 -0.380 0.000 1.057 178 V CA 2.163 64.158 62.300 -0.509 0.000 1.032 178 V CB -0.930 30.317 31.823 -0.960 0.000 0.645 178 V HN 0.532 nan 8.190 nan 0.000 0.447 179 S N 0.698 116.193 115.700 -0.341 0.000 2.383 179 S HA -0.252 4.218 4.470 0.001 0.000 0.229 179 S C 2.063 176.498 174.600 -0.275 0.000 1.030 179 S CA 1.992 60.041 58.200 -0.251 0.000 1.002 179 S CB -1.021 62.067 63.200 -0.186 0.000 0.829 179 S HN 0.786 nan 8.310 nan 0.000 0.467 180 T N -0.304 114.044 114.554 -0.343 0.000 2.951 180 T HA 0.076 4.426 4.350 0.001 0.000 0.268 180 T C 1.714 176.292 174.700 -0.203 0.000 1.073 180 T CA 0.960 62.900 62.100 -0.266 0.000 1.134 180 T CB -0.736 67.961 68.868 -0.286 0.000 0.884 180 T HN 0.265 nan 8.240 nan 0.000 0.479 181 V N 1.887 121.665 119.914 -0.228 0.000 2.323 181 V HA 0.094 4.215 4.120 0.001 0.000 0.244 181 V C 3.268 179.172 176.094 -0.317 0.000 1.041 181 V CA 1.405 63.616 62.300 -0.148 0.000 1.025 181 V CB -1.342 30.437 31.823 -0.074 0.000 0.656 181 V HN 0.650 nan 8.190 nan 0.000 0.451 182 A N -0.483 121.999 122.820 -0.562 0.000 2.015 182 A HA -0.088 4.232 4.320 0.001 0.000 0.219 182 A C 1.702 179.016 177.584 -0.449 0.000 1.163 182 A CA 1.149 52.588 52.037 -0.997 0.000 0.646 182 A CB -0.423 18.194 19.000 -0.639 0.000 0.806 182 A HN 0.449 nan 8.150 nan 0.000 0.448 183 S N -1.206 114.336 115.700 -0.263 0.000 2.546 183 S HA 0.027 4.498 4.470 0.001 0.000 0.290 183 S C 1.115 175.645 174.600 -0.117 0.000 1.290 183 S CA -0.116 57.993 58.200 -0.151 0.000 1.069 183 S CB 0.224 63.354 63.200 -0.116 0.000 0.846 183 S HN 0.427 nan 8.310 nan 0.000 0.495 184 c N 3.783 122.333 118.600 -0.084 0.000 2.467 184 c HA 0.027 4.598 4.570 0.001 0.000 0.279 184 c C 1.945 176.008 174.090 -0.045 0.000 1.347 184 c CA 0.816 57.106 56.329 -0.064 0.000 1.748 184 c CB -1.488 40.987 42.510 -0.057 0.000 1.977 184 c HN 1.015 nan 8.230 nan 0.000 0.501 185 N N -0.040 118.637 118.700 -0.040 0.000 2.187 185 N HA 0.187 4.927 4.740 0.001 0.000 0.212 185 N C 0.778 176.273 175.510 -0.025 0.000 1.152 185 N CA 0.545 53.579 53.050 -0.026 0.000 0.872 185 N CB -0.433 38.042 38.487 -0.019 0.000 1.025 185 N HN 0.312 nan 8.380 nan 0.000 0.514 186 G N 1.163 109.941 108.800 -0.037 0.000 2.522 186 G HA2 0.120 4.081 3.960 0.001 0.000 0.223 186 G HA3 0.120 4.081 3.960 0.001 0.000 0.223 186 G C 0.815 175.703 174.900 -0.019 0.000 1.565 186 G CA -0.029 45.050 45.100 -0.035 0.000 1.053 186 G HN 0.193 nan 8.290 nan 0.000 0.547 187 I N -0.385 120.174 120.570 -0.017 0.000 3.427 187 I HA 0.133 4.304 4.170 0.001 0.000 0.288 187 I C 0.239 176.365 176.117 0.015 0.000 1.249 187 I CA -0.056 61.245 61.300 0.002 0.000 1.421 187 I CB -0.053 37.951 38.000 0.006 0.000 1.086 187 I HN 0.111 nan 8.210 nan 0.000 0.448 188 R N 0.322 120.826 120.500 0.008 0.000 2.873 188 R HA -0.113 4.228 4.340 0.001 0.000 0.281 188 R C -2.500 173.847 176.300 0.077 0.000 0.933 188 R CA 0.000 56.120 56.100 0.032 0.000 0.712 188 R CB -2.111 28.207 30.300 0.029 0.000 1.780 188 R HN 0.211 nan 8.270 nan 0.000 0.488 189 P HA 0.187 nan 4.420 nan 0.000 0.272 189 P C 0.001 177.462 177.300 0.269 0.000 1.230 189 P CA -0.091 63.138 63.100 0.215 0.000 0.788 189 P CB 0.702 32.554 31.700 0.253 0.000 0.949 190 R N 0.843 121.480 120.500 0.228 0.000 2.562 190 R HA 0.529 4.870 4.340 0.001 0.000 0.298 190 R C 0.339 176.479 176.300 -0.267 0.000 0.961 190 R CA -0.807 55.302 56.100 0.015 0.000 0.881 190 R CB 1.747 32.051 30.300 0.007 0.000 1.159 190 R HN 0.581 nan 8.270 nan 0.000 0.450 191 G N 1.315 109.595 108.800 -0.868 0.000 2.491 191 G HA2 -0.104 3.856 3.960 0.001 0.000 0.238 191 G HA3 -0.104 3.856 3.960 0.001 0.000 0.238 191 G C 0.847 175.289 174.900 -0.764 0.000 1.277 191 G CA -0.451 43.664 45.100 -1.642 0.000 0.851 191 G HN 0.825 nan 8.290 nan 0.000 0.573 192 N N 1.030 119.331 118.700 -0.664 0.000 2.424 192 N HA -0.089 4.651 4.740 0.001 0.000 0.178 192 N C 1.462 176.875 175.510 -0.163 0.000 1.060 192 N CA 0.761 53.688 53.050 -0.204 0.000 0.901 192 N CB 0.224 38.719 38.487 0.012 0.000 0.979 192 N HN 0.267 nan 8.380 nan 0.000 0.451 193 V N 0.554 120.333 119.914 -0.225 0.000 2.581 193 V HA 0.313 4.434 4.120 0.001 0.000 0.240 193 V C 1.017 177.009 176.094 -0.170 0.000 1.054 193 V CA 0.659 62.870 62.300 -0.147 0.000 1.076 193 V CB 0.252 32.002 31.823 -0.122 0.000 0.748 193 V HN 0.132 nan 8.190 nan 0.000 0.474 194 I N -0.197 120.225 120.570 -0.247 0.000 2.534 194 I HA 0.388 4.559 4.170 0.001 0.000 0.288 194 I C -0.865 175.136 176.117 -0.193 0.000 1.077 194 I CA -0.052 61.115 61.300 -0.221 0.000 1.051 194 I CB 2.186 39.977 38.000 -0.349 0.000 1.234 194 I HN 0.031 nan 8.210 nan 0.000 0.425 195 S N 6.577 122.243 115.700 -0.057 0.000 2.596 195 S HA 0.277 4.748 4.470 0.001 0.000 0.318 195 S C -0.674 174.045 174.600 0.199 0.000 1.097 195 S CA -0.530 57.670 58.200 0.001 0.000 1.080 195 S CB 0.945 64.126 63.200 -0.032 0.000 0.991 195 S HN 0.623 nan 8.310 nan 0.000 0.471 196 W N 7.424 128.743 121.300 0.031 0.000 2.493 196 W HA -0.079 4.581 4.660 0.000 0.000 0.337 196 W C 0.213 176.820 176.519 0.146 0.000 1.234 196 W CA 0.329 57.752 57.345 0.130 0.000 1.286 196 W CB 0.092 29.604 29.460 0.087 0.000 1.188 196 W HN 0.819 nan 8.180 nan 0.000 0.564 197 M N 2.584 122.001 119.600 -0.305 0.000 2.901 197 M HA -0.301 4.180 4.480 0.001 0.000 0.182 197 M C 0.468 176.711 176.300 -0.094 0.000 0.641 197 M CA 1.675 56.795 55.300 -0.301 0.000 0.689 197 M CB -2.149 30.244 32.600 -0.345 0.000 2.484 197 M HN 0.619 nan 8.290 nan 0.000 0.302 198 E N -0.630 119.577 120.200 0.012 0.000 2.511 198 E HA 0.144 4.495 4.350 0.001 0.000 0.209 198 E C -0.137 176.495 176.600 0.053 0.000 0.986 198 E CA -0.063 56.348 56.400 0.018 0.000 0.974 198 E CB 0.844 30.558 29.700 0.023 0.000 1.030 198 E HN 0.428 nan 8.360 nan 0.000 0.490 199 D N 1.659 122.143 120.400 0.140 0.000 2.505 199 D HA 0.084 4.725 4.640 0.001 0.000 0.250 199 D C -0.464 176.005 176.300 0.282 0.000 1.164 199 D CA -0.094 54.035 54.000 0.215 0.000 0.870 199 D CB 1.824 42.786 40.800 0.271 0.000 1.160 199 D HN -0.015 nan 8.370 nan 0.000 0.549 200 S N 1.636 117.394 115.700 0.098 0.000 2.563 200 S HA 0.370 4.841 4.470 0.001 0.000 0.284 200 S C -0.072 174.529 174.600 0.002 0.000 1.331 200 S CA -0.228 57.931 58.200 -0.070 0.000 1.047 200 S CB 0.090 63.224 63.200 -0.111 0.000 0.859 200 S HN 0.395 nan 8.310 nan 0.000 0.514 201 F N -1.035 118.771 119.950 -0.240 0.000 2.613 201 F HA 0.754 5.282 4.527 0.000 0.000 0.310 201 F C -1.186 174.462 175.800 -0.253 0.000 1.085 201 F CA -1.715 56.047 58.000 -0.397 0.000 0.945 201 F CB 0.712 39.125 39.000 -0.978 0.000 1.298 201 F HN 0.396 nan 8.300 nan 0.000 0.455 202 V N 2.234 122.183 119.914 0.058 0.000 2.509 202 V HA 0.729 4.849 4.120 0.001 0.000 0.284 202 V C 0.221 176.366 176.094 0.086 0.000 1.047 202 V CA -0.327 61.984 62.300 0.020 0.000 0.952 202 V CB 0.948 32.793 31.823 0.037 0.000 0.988 202 V HN 1.116 nan 8.190 nan 0.000 0.469 203 A N 3.700 126.529 122.820 0.016 0.000 2.318 203 A HA 0.759 5.080 4.320 0.001 0.000 0.324 203 A C -0.667 176.872 177.584 -0.075 0.000 1.170 203 A CA -0.384 51.656 52.037 0.005 0.000 0.810 203 A CB 0.993 20.017 19.000 0.040 0.000 1.198 203 A HN 0.782 nan 8.150 nan 0.000 0.484 204 D N 0.854 121.151 120.400 -0.172 0.000 2.602 204 D HA 0.402 5.042 4.640 0.001 0.000 0.236 204 D C -1.133 175.158 176.300 -0.015 0.000 1.209 204 D CA 0.211 54.154 54.000 -0.095 0.000 0.831 204 D CB 1.620 42.379 40.800 -0.068 0.000 1.478 204 D HN 0.516 nan 8.370 nan 0.000 0.438 205 D N 0.943 121.392 120.400 0.082 0.000 2.699 205 D HA -0.102 4.539 4.640 0.001 0.000 0.239 205 D C 0.810 177.160 176.300 0.083 0.000 1.136 205 D CA 1.659 55.733 54.000 0.124 0.000 0.668 205 D CB -1.322 39.620 40.800 0.237 0.000 1.060 205 D HN 0.823 nan 8.370 nan 0.000 0.429 206 G N -1.607 107.219 108.800 0.044 0.000 2.160 206 G HA2 -0.215 3.746 3.960 0.001 0.000 0.251 206 G HA3 -0.215 3.746 3.960 0.001 0.000 0.251 206 G C 0.571 175.472 174.900 0.002 0.000 1.008 206 G CA 0.657 45.772 45.100 0.026 0.000 0.724 206 G HN 1.316 nan 8.290 nan 0.000 0.514 207 V N -1.419 118.475 119.914 -0.032 0.000 2.872 207 V HA 0.606 4.726 4.120 0.001 0.000 0.307 207 V C 0.983 177.024 176.094 -0.089 0.000 1.072 207 V CA -0.532 61.689 62.300 -0.132 0.000 1.148 207 V CB 1.074 32.751 31.823 -0.242 0.000 0.954 207 V HN 0.374 nan 8.190 nan 0.000 0.490 208 I N 3.494 124.005 120.570 -0.099 0.000 2.354 208 I HA 0.390 4.560 4.170 0.001 0.000 0.292 208 I C -0.335 175.775 176.117 -0.011 0.000 0.989 208 I CA -0.816 60.467 61.300 -0.029 0.000 1.188 208 I CB 1.766 39.771 38.000 0.009 0.000 1.342 208 I HN 0.425 nan 8.210 nan 0.000 0.457 209 V N 6.025 125.948 119.914 0.015 0.000 2.385 209 V HA 0.634 4.754 4.120 0.001 0.000 0.269 209 V C 0.686 176.815 176.094 0.059 0.000 1.043 209 V CA 0.077 62.405 62.300 0.046 0.000 0.906 209 V CB 0.610 32.449 31.823 0.028 0.000 0.995 209 V HN 1.025 nan 8.190 nan 0.000 0.467 210 G N 4.975 113.829 108.800 0.090 0.000 3.085 210 G HA2 0.697 4.657 3.960 0.001 0.000 0.264 210 G HA3 0.697 4.657 3.960 0.001 0.000 0.264 210 G C -1.392 173.558 174.900 0.082 0.000 1.206 210 G CA -0.563 44.590 45.100 0.090 0.000 0.809 210 G HN 0.348 nan 8.290 nan 0.000 0.592 211 I N 1.158 121.755 120.570 0.044 0.000 2.466 211 I HA 0.365 4.536 4.170 0.001 0.000 0.289 211 I C 0.153 176.142 176.117 -0.213 0.000 1.026 211 I CA -0.670 60.587 61.300 -0.072 0.000 1.078 211 I CB 1.348 39.269 38.000 -0.132 0.000 1.249 211 I HN 0.406 nan 8.210 nan 0.000 0.429 212 S N 5.066 120.662 115.700 -0.174 0.000 2.528 212 S HA 0.206 4.676 4.470 0.001 0.000 0.277 212 S C 0.385 174.715 174.600 -0.449 0.000 1.297 212 S CA 0.149 58.194 58.200 -0.257 0.000 1.052 212 S CB -0.038 62.883 63.200 -0.464 0.000 0.917 212 S HN 0.570 nan 8.310 nan 0.000 0.492 213 H N 4.129 123.167 119.070 -0.054 0.000 2.487 213 H HA 0.282 4.838 4.556 0.000 0.000 0.290 213 H C 1.246 176.481 175.328 -0.155 0.000 1.081 213 H CA -0.095 55.927 56.048 -0.044 0.000 1.116 213 H CB 0.207 30.020 29.762 0.084 0.000 1.560 213 H HN 0.653 nan 8.280 nan 0.000 0.548 214 M N -0.529 118.798 119.600 -0.456 0.000 2.077 214 M HA -0.175 4.306 4.480 0.001 0.000 0.261 214 M C 1.302 177.482 176.300 -0.200 0.000 1.070 214 M CA 1.813 56.831 55.300 -0.470 0.000 1.125 214 M CB -0.066 31.980 32.600 -0.924 0.000 1.339 214 M HN 0.444 nan 8.290 nan 0.000 0.409 215 c N -0.105 118.370 118.600 -0.208 0.000 2.475 215 c HA 0.137 4.707 4.570 0.001 0.000 0.279 215 c C 1.574 175.634 174.090 -0.049 0.000 1.322 215 c CA 0.254 56.518 56.329 -0.109 0.000 1.734 215 c CB -0.160 42.285 42.510 -0.109 0.000 2.005 215 c HN 0.628 nan 8.230 nan 0.000 0.495 216 S N -0.740 114.942 115.700 -0.030 0.000 2.541 216 S HA 0.671 5.141 4.470 0.001 0.000 0.280 216 S C -0.955 173.704 174.600 0.099 0.000 1.112 216 S CA -0.505 57.708 58.200 0.022 0.000 0.925 216 S CB 0.813 64.022 63.200 0.015 0.000 1.067 216 S HN 0.173 nan 8.310 nan 0.000 0.479 217 L N 0.000 121.278 121.223 0.092 0.000 2.949 217 L HA 0.000 4.340 4.340 0.001 0.000 0.249 217 L CA 0.000 54.902 54.840 0.104 0.000 0.813 217 L CB 0.000 42.078 42.059 0.031 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502