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 3mx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASVGPPGKE TAAAKFERQH MDSSTSAASS DATA SEQUENCE SNYcNQMMKS RNLTKDRcKP VNTFVHESLA DVQAVcSQKN VAcKNGQTNc DATA SEQUENCE YQSYSTMSIT DcRETGSSKY PNcAYKTTQA NKHIIVAcEG NPYVPVHFDA DATA SEQUENCE SV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.975 123.187 120.200 0.020 0.000 2.324 2 E HA 0.055 4.402 4.350 -0.006 0.000 0.271 2 E C 0.003 176.619 176.600 0.026 0.000 1.028 2 E CA -0.033 56.380 56.400 0.023 0.000 0.890 2 E CB 0.750 30.464 29.700 0.024 0.000 1.004 2 E HN 0.559 nan 8.360 nan 0.000 0.431 3 T N 1.369 115.939 114.554 0.025 0.000 2.860 3 T HA 0.244 4.590 4.350 -0.006 0.000 0.299 3 T C 1.254 175.971 174.700 0.029 0.000 1.045 3 T CA -0.141 61.973 62.100 0.023 0.000 1.071 3 T CB 1.540 70.419 68.868 0.018 0.000 0.985 3 T HN 0.491 nan 8.240 nan 0.000 0.537 4 A N 1.637 124.469 122.820 0.019 0.000 1.940 4 A HA 0.142 4.459 4.320 -0.006 0.000 0.219 4 A C 2.662 180.257 177.584 0.019 0.000 1.176 4 A CA 1.851 53.894 52.037 0.010 0.000 0.631 4 A CB -1.524 17.456 19.000 -0.034 0.000 0.814 4 A HN 1.276 nan 8.150 nan 0.000 0.446 5 A N -0.355 122.466 122.820 0.003 0.000 1.930 5 A HA 0.208 4.524 4.320 -0.006 0.000 0.217 5 A C 2.447 180.092 177.584 0.102 0.000 1.175 5 A CA 1.918 53.965 52.037 0.018 0.000 0.627 5 A CB -0.825 18.164 19.000 -0.019 0.000 0.815 5 A HN 1.009 nan 8.150 nan 0.000 0.443 6 A N -0.256 122.608 122.820 0.074 0.000 1.929 6 A HA -0.082 4.234 4.320 -0.006 0.000 0.216 6 A C 2.098 179.733 177.584 0.084 0.000 1.176 6 A CA 1.763 53.845 52.037 0.075 0.000 0.628 6 A CB -0.382 18.645 19.000 0.045 0.000 0.816 6 A HN 0.532 nan 8.150 nan 0.000 0.444 7 K N -1.352 119.099 120.400 0.086 0.000 2.097 7 K HA -0.145 4.171 4.320 -0.006 0.000 0.206 7 K C 1.735 178.399 176.600 0.107 0.000 1.049 7 K CA 1.519 57.851 56.287 0.075 0.000 0.933 7 K CB -0.319 32.229 32.500 0.079 0.000 0.717 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 F N 2.195 122.170 119.950 0.042 0.000 2.134 8 F HA -0.143 4.379 4.527 -0.007 0.000 0.299 8 F C 1.724 177.582 175.800 0.098 0.000 1.097 8 F CA 1.687 59.758 58.000 0.117 0.000 1.264 8 F CB 0.024 39.065 39.000 0.068 0.000 1.001 8 F HN 0.113 nan 8.300 nan 0.000 0.479 9 E N 0.051 120.369 120.200 0.197 0.000 2.077 9 E HA -0.266 4.080 4.350 -0.006 0.000 0.193 9 E C 2.309 178.891 176.600 -0.031 0.000 0.989 9 E CA 1.265 57.715 56.400 0.083 0.000 0.800 9 E CB -0.371 29.406 29.700 0.128 0.000 0.746 9 E HN 0.416 nan 8.360 nan 0.000 0.452 10 R N 1.119 121.604 120.500 -0.025 0.000 2.083 10 R HA -0.193 4.143 4.340 -0.006 0.000 0.237 10 R C 2.178 178.412 176.300 -0.109 0.000 1.137 10 R CA 1.817 57.891 56.100 -0.042 0.000 0.951 10 R CB 0.031 30.314 30.300 -0.029 0.000 0.851 10 R HN 0.212 nan 8.270 nan 0.000 0.434 11 Q N -1.680 117.948 119.800 -0.286 0.000 2.269 11 Q HA -0.057 4.279 4.340 -0.006 0.000 0.201 11 Q C 0.926 176.284 176.000 -1.070 0.000 0.946 11 Q CA 0.787 56.207 55.803 -0.637 0.000 0.877 11 Q CB 0.475 28.738 28.738 -0.793 0.000 0.963 11 Q HN 0.599 nan 8.270 nan 0.000 0.472 12 H N -1.924 116.823 119.070 -0.538 0.000 3.360 12 H HA 0.260 4.812 4.556 -0.007 0.000 0.262 12 H C 0.050 175.144 175.328 -0.391 0.000 1.149 12 H CA -0.055 55.566 56.048 -0.711 0.000 1.181 12 H CB 0.960 30.065 29.762 -1.095 0.000 1.564 12 H HN 0.089 nan 8.280 nan 0.000 0.565 13 M N 1.454 120.982 119.600 -0.120 0.000 2.209 13 M HA 0.206 4.682 4.480 -0.006 0.000 0.355 13 M C -0.446 175.900 176.300 0.077 0.000 1.171 13 M CA -0.178 55.129 55.300 0.013 0.000 1.069 13 M CB 1.471 34.103 32.600 0.054 0.000 1.622 13 M HN -0.035 nan 8.290 nan 0.000 0.459 14 D N 1.121 121.544 120.400 0.039 0.000 2.621 14 D HA 0.318 4.955 4.640 -0.006 0.000 0.274 14 D C 0.316 176.701 176.300 0.142 0.000 1.215 14 D CA 0.017 54.047 54.000 0.051 0.000 0.810 14 D CB 0.753 41.551 40.800 -0.003 0.000 1.248 14 D HN 0.437 nan 8.370 nan 0.000 0.517 15 S N -0.575 115.185 115.700 0.101 0.000 2.387 15 S HA -0.083 4.383 4.470 -0.006 0.000 0.226 15 S C 1.489 176.145 174.600 0.093 0.000 1.026 15 S CA 0.359 58.620 58.200 0.102 0.000 0.972 15 S CB 0.097 63.339 63.200 0.070 0.000 0.814 15 S HN 0.332 nan 8.310 nan 0.000 0.477 16 S N 1.650 117.394 115.700 0.072 0.000 3.009 16 S HA 0.223 4.689 4.470 -0.006 0.000 0.243 16 S C 0.295 174.921 174.600 0.043 0.000 1.012 16 S CA 0.064 58.289 58.200 0.043 0.000 1.113 16 S CB -0.523 62.690 63.200 0.020 0.000 0.827 16 S HN 0.572 nan 8.310 nan 0.000 0.495 17 T N -1.040 113.553 114.554 0.066 0.000 3.343 17 T HA 0.176 4.522 4.350 -0.006 0.000 0.383 17 T C 0.502 175.159 174.700 -0.071 0.000 1.615 17 T CA -0.599 61.500 62.100 -0.002 0.000 1.153 17 T CB 0.727 69.597 68.868 0.002 0.000 1.434 17 T HN -0.083 nan 8.240 nan 0.000 0.476 18 S N 2.099 117.719 115.700 -0.133 0.000 2.436 18 S HA 0.550 5.016 4.470 -0.006 0.000 0.228 18 S C 0.944 175.370 174.600 -0.290 0.000 1.014 18 S CA 0.597 58.721 58.200 -0.127 0.000 0.950 18 S CB -0.069 63.082 63.200 -0.082 0.000 0.784 18 S HN 1.225 nan 8.310 nan 0.000 0.504 19 A N 0.174 122.659 122.820 -0.558 0.000 2.536 19 A HA 0.764 5.080 4.320 -0.006 0.000 0.293 19 A C -1.420 175.678 177.584 -0.810 0.000 1.119 19 A CA -0.364 51.242 52.037 -0.719 0.000 0.654 19 A CB 0.155 18.975 19.000 -0.299 0.000 1.291 19 A HN 0.347 nan 8.150 nan 0.000 0.439 20 A N 0.916 123.340 122.820 -0.660 0.000 2.671 20 A HA 0.542 4.858 4.320 -0.006 0.000 0.306 20 A C 0.962 178.386 177.584 -0.266 0.000 1.473 20 A CA 0.465 52.115 52.037 -0.644 0.000 1.155 20 A CB -0.903 17.682 19.000 -0.692 0.000 1.123 20 A HN 1.008 nan 8.150 nan 0.000 0.545 21 S N 1.362 116.966 115.700 -0.160 0.000 2.349 21 S HA -0.080 4.386 4.470 -0.006 0.000 0.216 21 S C 1.493 176.078 174.600 -0.025 0.000 1.033 21 S CA 1.361 59.515 58.200 -0.077 0.000 1.021 21 S CB -0.391 62.780 63.200 -0.049 0.000 0.968 21 S HN 1.027 nan 8.310 nan 0.000 0.426 22 S N 1.723 117.438 115.700 0.025 0.000 2.601 22 S HA 0.260 4.726 4.470 -0.006 0.000 0.271 22 S C 1.007 175.649 174.600 0.070 0.000 1.305 22 S CA -0.199 58.026 58.200 0.042 0.000 1.022 22 S CB 1.285 64.513 63.200 0.046 0.000 0.940 22 S HN 0.404 nan 8.310 nan 0.000 0.525 23 S N 1.076 116.809 115.700 0.054 0.000 2.595 23 S HA -0.016 4.451 4.470 -0.006 0.000 0.235 23 S C 0.756 175.411 174.600 0.092 0.000 0.974 23 S CA 0.193 58.434 58.200 0.068 0.000 0.942 23 S CB -0.595 62.633 63.200 0.047 0.000 0.766 23 S HN 0.742 nan 8.310 nan 0.000 0.536 24 N N 0.335 119.087 118.700 0.087 0.000 2.236 24 N HA 0.168 4.904 4.740 -0.006 0.000 0.196 24 N C 0.762 176.319 175.510 0.078 0.000 1.114 24 N CA -0.053 53.042 53.050 0.075 0.000 0.859 24 N CB -0.237 38.272 38.487 0.036 0.000 0.982 24 N HN 0.596 nan 8.380 nan 0.000 0.493 25 Y N 1.287 121.579 120.300 -0.013 0.000 2.053 25 Y HA -0.352 4.194 4.550 -0.006 0.000 0.277 25 Y C 2.274 178.135 175.900 -0.064 0.000 1.159 25 Y CA 1.840 59.912 58.100 -0.047 0.000 1.125 25 Y CB -0.468 37.967 38.460 -0.041 0.000 0.969 25 Y HN 0.039 nan 8.280 nan 0.000 0.492 26 c N 1.164 119.888 118.600 0.206 0.000 2.413 26 c HA -0.222 4.344 4.570 -0.006 0.000 0.276 26 c C 2.510 176.536 174.090 -0.106 0.000 1.248 26 c CA 1.382 57.739 56.329 0.047 0.000 1.742 26 c CB -1.505 41.109 42.510 0.173 0.000 2.017 26 c HN 0.668 nan 8.230 nan 0.000 0.481 27 N N 0.765 119.490 118.700 0.042 0.000 2.091 27 N HA -0.178 4.559 4.740 -0.006 0.000 0.193 27 N C 1.745 177.226 175.510 -0.047 0.000 1.021 27 N CA 1.599 54.697 53.050 0.081 0.000 0.862 27 N CB -0.508 38.032 38.487 0.087 0.000 1.018 27 N HN 0.689 nan 8.380 nan 0.000 0.429 28 Q N -0.796 118.915 119.800 -0.148 0.000 2.096 28 Q HA 0.133 4.469 4.340 -0.006 0.000 0.197 28 Q C 1.896 177.720 176.000 -0.293 0.000 0.964 28 Q CA 0.698 56.383 55.803 -0.197 0.000 0.838 28 Q CB 0.029 28.642 28.738 -0.208 0.000 0.906 28 Q HN 0.243 nan 8.270 nan 0.000 0.444 29 M N -0.095 119.204 119.600 -0.501 0.000 2.200 29 M HA -0.034 4.442 4.480 -0.006 0.000 0.265 29 M C 1.996 178.114 176.300 -0.303 0.000 1.066 29 M CA 1.224 56.154 55.300 -0.617 0.000 1.127 29 M CB -0.414 31.416 32.600 -1.283 0.000 1.379 29 M HN 0.316 nan 8.290 nan 0.000 0.420 30 M N -0.447 119.021 119.600 -0.219 0.000 2.159 30 M HA -0.179 4.297 4.480 -0.006 0.000 0.263 30 M C 2.024 178.280 176.300 -0.072 0.000 1.063 30 M CA 1.438 56.653 55.300 -0.142 0.000 1.110 30 M CB -1.183 31.134 32.600 -0.471 0.000 1.374 30 M HN 0.088 nan 8.290 nan 0.000 0.411 31 K N 0.963 121.319 120.400 -0.074 0.000 2.007 31 K HA -0.049 4.268 4.320 -0.006 0.000 0.206 31 K C 2.028 178.597 176.600 -0.051 0.000 1.047 31 K CA 1.935 58.200 56.287 -0.036 0.000 0.937 31 K CB -0.318 32.159 32.500 -0.038 0.000 0.718 31 K HN 0.337 nan 8.250 nan 0.000 0.438 32 S N 0.221 115.867 115.700 -0.090 0.000 2.419 32 S HA -0.054 4.412 4.470 -0.006 0.000 0.233 32 S C 1.520 176.081 174.600 -0.065 0.000 1.016 32 S CA 0.606 58.754 58.200 -0.086 0.000 0.974 32 S CB -0.234 62.891 63.200 -0.124 0.000 0.786 32 S HN 0.148 nan 8.310 nan 0.000 0.492 33 R N 1.504 121.970 120.500 -0.056 0.000 2.320 33 R HA 0.248 4.584 4.340 -0.006 0.000 0.211 33 R C -0.134 176.154 176.300 -0.018 0.000 0.931 33 R CA -0.030 56.056 56.100 -0.022 0.000 1.071 33 R CB -1.121 29.204 30.300 0.042 0.000 1.025 33 R HN 0.380 nan 8.270 nan 0.000 0.495 34 N N -0.048 118.643 118.700 -0.014 0.000 2.776 34 N HA -0.162 4.575 4.740 -0.006 0.000 0.250 34 N C -0.016 175.500 175.510 0.010 0.000 1.112 34 N CA 0.469 53.520 53.050 0.002 0.000 0.733 34 N CB -1.279 37.209 38.487 0.001 0.000 1.097 34 N HN 0.121 nan 8.380 nan 0.000 0.558 35 L N -0.157 121.069 121.223 0.005 0.000 2.592 35 L HA 0.163 4.500 4.340 -0.006 0.000 0.227 35 L C 1.770 178.687 176.870 0.077 0.000 1.127 35 L CA 1.415 56.259 54.840 0.007 0.000 0.884 35 L CB -0.056 41.974 42.059 -0.048 0.000 1.065 35 L HN 0.415 nan 8.230 nan 0.000 0.457 36 T N -5.757 108.861 114.554 0.107 0.000 3.339 36 T HA 0.144 4.490 4.350 -0.006 0.000 0.292 36 T C 1.280 176.126 174.700 0.243 0.000 1.012 36 T CA -0.395 61.823 62.100 0.197 0.000 0.937 36 T CB 0.169 69.158 68.868 0.201 0.000 1.164 36 T HN 0.072 nan 8.240 nan 0.000 0.509 37 K N 1.029 121.534 120.400 0.175 0.000 2.067 37 K HA 0.013 4.329 4.320 -0.006 0.000 0.203 37 K C 0.923 177.658 176.600 0.226 0.000 1.048 37 K CA 1.233 57.623 56.287 0.172 0.000 0.954 37 K CB 0.186 32.738 32.500 0.087 0.000 0.737 37 K HN 0.161 nan 8.250 nan 0.000 0.444 38 D N 0.180 120.647 120.400 0.111 0.000 2.355 38 D HA 0.025 4.661 4.640 -0.006 0.000 0.206 38 D C 0.196 176.379 176.300 -0.194 0.000 1.010 38 D CA 0.379 54.373 54.000 -0.010 0.000 0.875 38 D CB 0.558 41.346 40.800 -0.019 0.000 0.966 38 D HN 0.313 nan 8.370 nan 0.000 0.512 39 R N -1.457 118.996 120.500 -0.078 0.000 2.728 39 R HA 0.361 4.698 4.340 -0.006 0.000 0.274 39 R C -1.449 174.924 176.300 0.122 0.000 1.032 39 R CA -0.726 55.282 56.100 -0.154 0.000 0.866 39 R CB 0.195 30.419 30.300 -0.126 0.000 1.263 39 R HN -0.194 nan 8.270 nan 0.000 0.475 40 c N 2.152 120.851 118.600 0.166 0.000 2.492 40 c HA 0.184 4.751 4.570 -0.006 0.000 0.362 40 c C 0.640 174.836 174.090 0.176 0.000 1.207 40 c CA -0.190 56.270 56.329 0.218 0.000 1.626 40 c CB -1.082 41.506 42.510 0.130 0.000 2.239 40 c HN 0.677 nan 8.230 nan 0.000 0.547 41 K N 5.009 125.534 120.400 0.208 0.000 2.430 41 K HA 0.009 4.326 4.320 -0.006 0.000 0.280 41 K C -1.440 175.302 176.600 0.237 0.000 1.063 41 K CA -0.606 55.774 56.287 0.155 0.000 1.071 41 K CB 0.658 33.209 32.500 0.085 0.000 0.899 41 K HN 0.336 nan 8.250 nan 0.000 0.473 42 P HA -0.181 nan 4.420 nan 0.000 0.214 42 P C -0.492 176.922 177.300 0.190 0.000 1.163 42 P CA 0.883 64.059 63.100 0.128 0.000 0.889 42 P CB 0.250 31.989 31.700 0.066 0.000 0.790 43 V N -1.737 118.257 119.914 0.133 0.000 2.925 43 V HA 0.566 4.683 4.120 -0.006 0.000 0.311 43 V C -0.660 175.444 176.094 0.017 0.000 1.104 43 V CA -0.635 61.725 62.300 0.101 0.000 0.954 43 V CB 2.106 33.972 31.823 0.072 0.000 1.022 43 V HN -0.037 nan 8.190 nan 0.000 0.427 44 N N 0.155 118.819 118.700 -0.059 0.000 2.636 44 N HA 0.600 5.336 4.740 -0.006 0.000 0.261 44 N C -1.391 173.929 175.510 -0.316 0.000 1.195 44 N CA -0.285 52.636 53.050 -0.216 0.000 0.902 44 N CB 2.455 40.718 38.487 -0.372 0.000 1.627 44 N HN 0.701 nan 8.380 nan 0.000 0.491 45 T N 1.974 116.246 114.554 -0.470 0.000 2.829 45 T HA 0.570 4.917 4.350 -0.006 0.000 0.280 45 T C -1.200 173.063 174.700 -0.729 0.000 0.999 45 T CA -0.168 61.582 62.100 -0.583 0.000 0.983 45 T CB 0.309 68.648 68.868 -0.881 0.000 0.968 45 T HN 0.244 nan 8.240 nan 0.000 0.446 46 F N 1.509 121.269 119.950 -0.316 0.000 2.495 46 F HA 0.589 5.112 4.527 -0.006 0.000 0.327 46 F C -0.084 175.451 175.800 -0.443 0.000 1.103 46 F CA -1.023 56.774 58.000 -0.340 0.000 0.949 46 F CB 1.628 40.484 39.000 -0.240 0.000 1.142 46 F HN 0.166 nan 8.300 nan 0.000 0.457 47 V N 3.487 123.297 119.914 -0.174 0.000 2.347 47 V HA 0.217 4.333 4.120 -0.006 0.000 0.280 47 V C -0.118 175.878 176.094 -0.163 0.000 1.021 47 V CA -0.804 61.418 62.300 -0.130 0.000 0.847 47 V CB 0.860 32.715 31.823 0.053 0.000 0.990 47 V HN 0.632 nan 8.190 nan 0.000 0.444 48 H N 4.312 123.417 119.070 0.058 0.000 2.640 48 H HA 0.436 4.988 4.556 -0.006 0.000 0.220 48 H C -0.079 175.270 175.328 0.034 0.000 1.852 48 H CA -0.080 55.988 56.048 0.033 0.000 1.275 48 H CB 0.159 29.913 29.762 -0.012 0.000 1.675 48 H HN 0.624 nan 8.280 nan 0.000 0.523 49 E N 0.542 120.812 120.200 0.117 0.000 2.416 49 E HA 0.191 4.538 4.350 -0.006 0.000 0.273 49 E C -0.002 176.647 176.600 0.082 0.000 0.935 49 E CA -0.788 55.667 56.400 0.092 0.000 0.784 49 E CB 2.075 31.824 29.700 0.082 0.000 1.301 49 E HN 0.350 nan 8.360 nan 0.000 0.454 50 S N 0.338 116.076 115.700 0.063 0.000 2.573 50 S HA -0.020 4.446 4.470 -0.006 0.000 0.277 50 S C 1.194 175.833 174.600 0.065 0.000 1.346 50 S CA -0.468 57.765 58.200 0.055 0.000 1.034 50 S CB 0.512 63.734 63.200 0.037 0.000 0.879 50 S HN 0.529 nan 8.310 nan 0.000 0.528 51 L N 2.687 123.949 121.223 0.065 0.000 2.042 51 L HA 0.026 4.362 4.340 -0.006 0.000 0.210 51 L C 2.611 179.513 176.870 0.052 0.000 1.076 51 L CA 2.421 57.307 54.840 0.076 0.000 0.749 51 L CB -1.669 40.430 42.059 0.067 0.000 0.893 51 L HN 0.968 nan 8.230 nan 0.000 0.432 52 A N -1.007 121.832 122.820 0.033 0.000 1.902 52 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 52 A C 2.004 179.594 177.584 0.011 0.000 1.181 52 A CA 1.813 53.859 52.037 0.016 0.000 0.623 52 A CB -0.796 18.210 19.000 0.010 0.000 0.818 52 A HN 0.500 nan 8.150 nan 0.000 0.443 53 D N -0.381 120.032 120.400 0.021 0.000 2.117 53 D HA -0.099 4.538 4.640 -0.006 0.000 0.197 53 D C 2.041 178.357 176.300 0.027 0.000 0.987 53 D CA 1.424 55.436 54.000 0.020 0.000 0.829 53 D CB -0.321 40.497 40.800 0.029 0.000 0.961 53 D HN 0.208 nan 8.370 nan 0.000 0.460 54 V N 0.571 120.516 119.914 0.052 0.000 2.358 54 V HA -0.209 3.907 4.120 -0.006 0.000 0.246 54 V C 2.411 178.503 176.094 -0.002 0.000 1.047 54 V CA 1.419 63.759 62.300 0.067 0.000 1.035 54 V CB -0.474 31.448 31.823 0.165 0.000 0.658 54 V HN 0.197 nan 8.190 nan 0.000 0.452 55 Q N -0.162 119.629 119.800 -0.015 0.000 2.170 55 Q HA -0.172 4.165 4.340 -0.006 0.000 0.203 55 Q C 2.331 178.281 176.000 -0.085 0.000 0.976 55 Q CA 1.648 57.408 55.803 -0.072 0.000 0.858 55 Q CB -0.366 28.346 28.738 -0.043 0.000 0.907 55 Q HN 0.681 nan 8.270 nan 0.000 0.433 56 A N 0.162 122.952 122.820 -0.050 0.000 2.121 56 A HA -0.091 4.225 4.320 -0.006 0.000 0.218 56 A C 2.164 179.700 177.584 -0.080 0.000 1.154 56 A CA 0.802 52.809 52.037 -0.050 0.000 0.679 56 A CB -0.328 18.657 19.000 -0.025 0.000 0.795 56 A HN 0.212 nan 8.150 nan 0.000 0.458 57 V N -0.904 118.955 119.914 -0.091 0.000 2.594 57 V HA -0.300 3.816 4.120 -0.006 0.000 0.253 57 V C 2.294 178.263 176.094 -0.208 0.000 1.069 57 V CA 1.775 64.006 62.300 -0.115 0.000 1.082 57 V CB -1.176 30.605 31.823 -0.070 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N -0.284 118.134 118.600 -0.303 0.000 2.466 58 c HA -0.024 4.542 4.570 -0.006 0.000 0.283 58 c C 2.352 176.064 174.090 -0.630 0.000 1.472 58 c CA 0.897 56.859 56.329 -0.612 0.000 1.765 58 c CB -1.297 40.916 42.510 -0.495 0.000 1.724 58 c HN 0.533 nan 8.230 nan 0.000 0.560 59 S N -0.433 115.095 115.700 -0.286 0.000 2.602 59 S HA 0.142 4.609 4.470 -0.006 0.000 0.240 59 S C 0.686 175.275 174.600 -0.018 0.000 0.992 59 S CA -0.119 58.005 58.200 -0.127 0.000 0.971 59 S CB 0.176 63.363 63.200 -0.021 0.000 0.855 59 S HN 0.684 nan 8.310 nan 0.000 0.481 60 Q N 1.168 120.913 119.800 -0.091 0.000 3.036 60 Q HA 0.353 4.689 4.340 -0.006 0.000 0.195 60 Q C 0.011 175.945 176.000 -0.109 0.000 1.139 60 Q CA -0.784 54.888 55.803 -0.219 0.000 0.544 60 Q CB 0.337 28.686 28.738 -0.648 0.000 4.824 60 Q HN 0.056 nan 8.270 nan 0.000 0.325 61 K N 2.376 122.499 120.400 -0.462 0.000 2.351 61 K HA -0.015 4.301 4.320 -0.006 0.000 0.287 61 K C -0.499 176.111 176.600 0.016 0.000 1.068 61 K CA 0.142 56.373 56.287 -0.094 0.000 0.998 61 K CB -0.145 32.279 32.500 -0.126 0.000 0.968 61 K HN 0.406 nan 8.250 nan 0.000 0.464 62 N N 3.631 122.374 118.700 0.071 0.000 2.483 62 N HA 0.061 4.797 4.740 -0.006 0.000 0.264 62 N C -0.675 174.725 175.510 -0.183 0.000 1.197 62 N CA -0.320 52.629 53.050 -0.170 0.000 0.927 62 N CB 0.679 39.123 38.487 -0.073 0.000 1.065 62 N HN 0.370 nan 8.380 nan 0.000 0.461 63 V N 0.346 120.089 119.914 -0.285 0.000 3.159 63 V HA 0.756 4.872 4.120 -0.006 0.000 0.308 63 V C -0.281 175.697 176.094 -0.194 0.000 1.190 63 V CA -1.211 60.978 62.300 -0.185 0.000 1.037 63 V CB 1.064 32.800 31.823 -0.146 0.000 1.060 63 V HN 0.694 nan 8.190 nan 0.000 0.437 64 A N 1.396 124.139 122.820 -0.128 0.000 2.488 64 A HA 0.491 4.808 4.320 -0.006 0.000 0.249 64 A C 0.510 178.029 177.584 -0.109 0.000 1.083 64 A CA 0.014 51.987 52.037 -0.107 0.000 0.768 64 A CB -0.541 18.416 19.000 -0.073 0.000 1.017 64 A HN 1.223 nan 8.150 nan 0.000 0.496 65 c N 2.385 120.923 118.600 -0.105 0.000 2.657 65 c HA 0.136 4.702 4.570 -0.006 0.000 0.404 65 c C 2.032 176.080 174.090 -0.069 0.000 1.291 65 c CA -0.383 55.892 56.329 -0.091 0.000 2.218 65 c CB 0.156 42.622 42.510 -0.073 0.000 2.687 65 c HN 1.033 nan 8.230 nan 0.000 0.634 66 K N 1.683 122.044 120.400 -0.066 0.000 2.211 66 K HA -0.159 4.157 4.320 -0.006 0.000 0.204 66 K C 1.454 178.028 176.600 -0.044 0.000 1.047 66 K CA 1.733 57.990 56.287 -0.050 0.000 0.935 66 K CB -0.124 32.349 32.500 -0.045 0.000 0.728 66 K HN 0.769 nan 8.250 nan 0.000 0.452 67 N N -0.497 118.174 118.700 -0.048 0.000 2.398 67 N HA -0.006 4.730 4.740 -0.006 0.000 0.188 67 N C 0.933 176.422 175.510 -0.034 0.000 1.122 67 N CA 0.979 54.003 53.050 -0.042 0.000 0.866 67 N CB 0.635 39.090 38.487 -0.053 0.000 0.970 67 N HN 0.224 nan 8.380 nan 0.000 0.462 68 G N -0.804 107.975 108.800 -0.036 0.000 2.194 68 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.236 68 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.236 68 G C -0.210 174.672 174.900 -0.030 0.000 0.987 68 G CA 0.088 45.169 45.100 -0.031 0.000 0.635 68 G HN 0.495 nan 8.290 nan 0.000 0.520 69 Q N 0.017 119.799 119.800 -0.031 0.000 2.317 69 Q HA 0.516 4.853 4.340 -0.006 0.000 0.229 69 Q C 1.573 177.546 176.000 -0.045 0.000 0.984 69 Q CA 0.439 56.228 55.803 -0.024 0.000 0.911 69 Q CB 0.734 29.468 28.738 -0.006 0.000 1.217 69 Q HN 0.419 nan 8.270 nan 0.000 0.501 70 T N -3.076 111.454 114.554 -0.040 0.000 3.069 70 T HA 0.023 4.369 4.350 -0.006 0.000 0.252 70 T C 0.500 175.125 174.700 -0.125 0.000 1.053 70 T CA 0.105 62.160 62.100 -0.075 0.000 0.964 70 T CB -0.499 68.342 68.868 -0.045 0.000 1.005 70 T HN 0.724 nan 8.240 nan 0.000 0.532 71 N N 0.083 118.737 118.700 -0.077 0.000 2.389 71 N HA 0.262 4.998 4.740 -0.006 0.000 0.237 71 N C -0.231 175.157 175.510 -0.202 0.000 1.148 71 N CA -0.602 52.427 53.050 -0.035 0.000 0.854 71 N CB -0.261 38.321 38.487 0.158 0.000 1.115 71 N HN 0.200 nan 8.380 nan 0.000 0.492 72 c N 0.296 118.648 118.600 -0.414 0.000 2.351 72 c HA 0.494 5.060 4.570 -0.006 0.000 0.359 72 c C -0.778 172.856 174.090 -0.759 0.000 1.193 72 c CA -0.404 55.690 56.329 -0.393 0.000 2.270 72 c CB -0.303 42.074 42.510 -0.223 0.000 2.369 72 c HN 0.435 nan 8.230 nan 0.000 0.553 73 Y N 0.617 120.845 120.300 -0.120 0.000 2.401 73 Y HA 0.426 4.973 4.550 -0.006 0.000 0.330 73 Y C -0.146 175.651 175.900 -0.171 0.000 1.071 73 Y CA -0.429 57.591 58.100 -0.134 0.000 1.049 73 Y CB 1.110 39.495 38.460 -0.125 0.000 1.239 73 Y HN 0.644 nan 8.280 nan 0.000 0.437 74 Q N 2.591 122.350 119.800 -0.069 0.000 2.271 74 Q HA 0.539 4.875 4.340 -0.006 0.000 0.258 74 Q C -0.528 175.368 176.000 -0.173 0.000 0.936 74 Q CA -0.838 54.900 55.803 -0.109 0.000 0.909 74 Q CB 1.295 29.962 28.738 -0.119 0.000 1.253 74 Q HN 0.768 nan 8.270 nan 0.000 0.440 75 S N 3.223 118.882 115.700 -0.070 0.000 2.562 75 S HA 0.058 4.525 4.470 -0.006 0.000 0.281 75 S C 0.277 174.912 174.600 0.058 0.000 1.333 75 S CA -0.349 57.822 58.200 -0.048 0.000 1.052 75 S CB 0.343 63.582 63.200 0.065 0.000 0.884 75 S HN 0.689 nan 8.310 nan 0.000 0.506 76 Y N 2.091 122.475 120.300 0.140 0.000 2.314 76 Y HA 0.045 4.591 4.550 -0.007 0.000 0.293 76 Y C 1.759 177.816 175.900 0.261 0.000 1.129 76 Y CA 0.743 58.923 58.100 0.134 0.000 1.201 76 Y CB -0.657 37.841 38.460 0.065 0.000 0.999 76 Y HN 0.825 nan 8.280 nan 0.000 0.541 77 S N -0.511 115.383 115.700 0.324 0.000 2.608 77 S HA 0.441 4.907 4.470 -0.006 0.000 0.291 77 S C 0.131 174.664 174.600 -0.111 0.000 1.146 77 S CA -0.677 57.615 58.200 0.153 0.000 1.043 77 S CB 1.545 64.796 63.200 0.085 0.000 1.037 77 S HN 0.257 nan 8.310 nan 0.000 0.520 78 T N 0.555 114.871 114.554 -0.398 0.000 2.898 78 T HA 0.507 4.853 4.350 -0.006 0.000 0.301 78 T C -0.049 174.560 174.700 -0.152 0.000 1.049 78 T CA -0.490 61.333 62.100 -0.462 0.000 1.095 78 T CB -0.164 68.474 68.868 -0.383 0.000 0.976 78 T HN 0.695 nan 8.240 nan 0.000 0.539 79 M N 1.693 121.242 119.600 -0.085 0.000 2.619 79 M HA 0.384 4.861 4.480 -0.006 0.000 0.297 79 M C 0.093 176.407 176.300 0.024 0.000 1.229 79 M CA -0.960 54.339 55.300 -0.000 0.000 0.860 79 M CB 2.585 35.212 32.600 0.045 0.000 1.741 79 M HN 0.727 nan 8.290 nan 0.000 0.462 80 S N 2.674 118.406 115.700 0.053 0.000 2.505 80 S HA 0.619 5.085 4.470 -0.006 0.000 0.276 80 S C -0.672 174.001 174.600 0.122 0.000 1.274 80 S CA -0.585 57.666 58.200 0.085 0.000 1.053 80 S CB -0.213 63.046 63.200 0.099 0.000 0.919 80 S HN 0.554 nan 8.310 nan 0.000 0.490 81 I N 1.706 122.338 120.570 0.104 0.000 3.074 81 I HA 0.713 4.879 4.170 -0.006 0.000 0.310 81 I C -1.007 175.144 176.117 0.057 0.000 1.153 81 I CA -0.724 60.604 61.300 0.047 0.000 0.993 81 I CB 2.506 40.526 38.000 0.034 0.000 1.237 81 I HN 0.353 nan 8.210 nan 0.000 0.443 82 T N 1.974 116.527 114.554 -0.002 0.000 2.840 82 T HA 0.372 4.718 4.350 -0.006 0.000 0.287 82 T C -1.192 173.526 174.700 0.030 0.000 0.991 82 T CA -0.367 61.744 62.100 0.018 0.000 0.964 82 T CB 1.125 69.975 68.868 -0.031 0.000 0.954 82 T HN 0.515 nan 8.240 nan 0.000 0.438 83 D N 1.919 122.336 120.400 0.027 0.000 2.249 83 D HA 0.376 5.012 4.640 -0.006 0.000 0.246 83 D C -0.361 175.988 176.300 0.082 0.000 1.114 83 D CA -0.322 53.693 54.000 0.024 0.000 0.854 83 D CB 0.828 41.647 40.800 0.032 0.000 1.132 83 D HN 0.488 nan 8.370 nan 0.000 0.461 84 c N 3.013 121.662 118.600 0.081 0.000 2.298 84 c HA 0.561 5.127 4.570 -0.006 0.000 0.323 84 c C 0.539 174.750 174.090 0.201 0.000 1.284 84 c CA -0.870 55.544 56.329 0.141 0.000 1.577 84 c CB 0.146 42.676 42.510 0.033 0.000 2.249 84 c HN 0.473 nan 8.230 nan 0.000 0.497 85 R N 2.174 122.833 120.500 0.265 0.000 2.439 85 R HA 0.321 4.658 4.340 -0.006 0.000 0.310 85 R C -0.196 176.240 176.300 0.227 0.000 0.955 85 R CA -0.271 55.965 56.100 0.227 0.000 0.853 85 R CB 0.928 31.300 30.300 0.120 0.000 1.171 85 R HN 0.904 nan 8.270 nan 0.000 0.449 86 E N 2.554 122.821 120.200 0.112 0.000 2.452 86 E HA -0.043 4.304 4.350 -0.006 0.000 0.261 86 E C -0.286 176.233 176.600 -0.134 0.000 0.987 86 E CA 0.156 56.391 56.400 -0.274 0.000 0.926 86 E CB 0.715 30.233 29.700 -0.303 0.000 0.934 86 E HN 0.645 nan 8.360 nan 0.000 0.452 87 T N 1.152 115.608 114.554 -0.165 0.000 2.813 87 T HA 0.211 4.557 4.350 -0.006 0.000 0.297 87 T C 1.278 175.937 174.700 -0.069 0.000 1.036 87 T CA -0.317 61.737 62.100 -0.076 0.000 1.044 87 T CB 1.432 70.264 68.868 -0.060 0.000 0.993 87 T HN 0.519 nan 8.240 nan 0.000 0.535 88 G N 0.221 108.999 108.800 -0.037 0.000 2.443 88 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.219 88 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.219 88 G C 1.470 176.351 174.900 -0.031 0.000 1.131 88 G CA 0.614 45.697 45.100 -0.028 0.000 0.775 88 G HN 0.955 nan 8.290 nan 0.000 0.547 89 S N -0.440 115.239 115.700 -0.034 0.000 2.577 89 S HA 0.312 4.778 4.470 -0.006 0.000 0.219 89 S C 0.980 175.555 174.600 -0.040 0.000 0.962 89 S CA 0.232 58.414 58.200 -0.029 0.000 0.921 89 S CB 0.260 63.448 63.200 -0.020 0.000 0.789 89 S HN 0.223 nan 8.310 nan 0.000 0.497 90 S N 2.158 117.818 115.700 -0.067 0.000 2.516 90 S HA 0.270 4.736 4.470 -0.006 0.000 0.282 90 S C -0.353 174.218 174.600 -0.050 0.000 1.286 90 S CA -0.379 57.767 58.200 -0.089 0.000 1.066 90 S CB 0.269 63.358 63.200 -0.187 0.000 0.884 90 S HN 0.556 nan 8.310 nan 0.000 0.491 91 K N 4.567 124.952 120.400 -0.026 0.000 2.426 91 K HA 0.232 4.548 4.320 -0.006 0.000 0.254 91 K C -1.184 175.445 176.600 0.048 0.000 0.936 91 K CA -0.852 55.446 56.287 0.018 0.000 0.801 91 K CB 0.999 33.508 32.500 0.014 0.000 1.139 91 K HN 0.750 nan 8.250 nan 0.000 0.424 92 Y N 5.759 126.042 120.300 -0.028 0.000 2.597 92 Y HA 0.057 4.603 4.550 -0.006 0.000 0.336 92 Y C -1.447 174.448 175.900 -0.008 0.000 1.216 92 Y CA -0.677 57.415 58.100 -0.013 0.000 1.463 92 Y CB 0.907 39.363 38.460 -0.006 0.000 1.303 92 Y HN 0.562 nan 8.280 nan 0.000 0.576 93 P HA 0.051 nan 4.420 nan 0.000 0.257 93 P C -0.694 176.357 177.300 -0.415 0.000 1.281 93 P CA 0.434 62.878 63.100 -1.093 0.000 0.826 93 P CB 0.333 31.454 31.700 -0.965 0.000 1.237 94 N N 0.687 119.268 118.700 -0.198 0.000 3.331 94 N HA 0.078 4.815 4.740 -0.006 0.000 0.303 94 N C -0.135 175.345 175.510 -0.051 0.000 1.326 94 N CA -0.172 52.819 53.050 -0.098 0.000 1.207 94 N CB -0.837 37.608 38.487 -0.070 0.000 1.477 94 N HN 0.150 nan 8.380 nan 0.000 0.541 95 c N 0.920 119.507 118.600 -0.020 0.000 2.563 95 c HA 0.379 4.945 4.570 -0.006 0.000 0.411 95 c C 1.234 175.274 174.090 -0.083 0.000 1.386 95 c CA -0.944 55.363 56.329 -0.036 0.000 1.703 95 c CB -1.220 41.360 42.510 0.117 0.000 2.596 95 c HN 0.541 nan 8.230 nan 0.000 0.605 96 A N 3.057 125.699 122.820 -0.297 0.000 2.365 96 A HA 0.844 5.160 4.320 -0.006 0.000 0.318 96 A C -1.278 176.058 177.584 -0.413 0.000 1.091 96 A CA -0.403 51.521 52.037 -0.189 0.000 0.763 96 A CB 0.761 19.702 19.000 -0.099 0.000 1.248 96 A HN 0.815 nan 8.150 nan 0.000 0.442 97 Y N 0.443 120.765 120.300 0.037 0.000 2.492 97 Y HA 0.468 5.014 4.550 -0.006 0.000 0.346 97 Y C 0.171 176.104 175.900 0.055 0.000 0.997 97 Y CA -0.689 57.442 58.100 0.052 0.000 1.025 97 Y CB 2.290 40.792 38.460 0.071 0.000 1.263 97 Y HN 0.680 nan 8.280 nan 0.000 0.454 98 K N 2.036 122.558 120.400 0.203 0.000 2.285 98 K HA 0.330 4.646 4.320 -0.006 0.000 0.286 98 K C -0.864 175.836 176.600 0.167 0.000 1.072 98 K CA -0.183 56.191 56.287 0.144 0.000 0.913 98 K CB 0.547 33.104 32.500 0.094 0.000 1.067 98 K HN 0.711 nan 8.250 nan 0.000 0.479 99 T N 3.370 118.014 114.554 0.149 0.000 2.749 99 T HA 0.158 4.504 4.350 -0.006 0.000 0.295 99 T C -0.538 174.209 174.700 0.079 0.000 0.936 99 T CA -0.097 62.089 62.100 0.143 0.000 1.060 99 T CB 1.064 70.029 68.868 0.162 0.000 0.904 99 T HN 0.480 nan 8.240 nan 0.000 0.500 100 T N 4.898 119.490 114.554 0.062 0.000 2.840 100 T HA 0.317 4.663 4.350 -0.006 0.000 0.287 100 T C -0.399 174.307 174.700 0.009 0.000 0.991 100 T CA -0.783 61.337 62.100 0.034 0.000 0.964 100 T CB 1.516 70.411 68.868 0.044 0.000 0.954 100 T HN 0.343 nan 8.240 nan 0.000 0.438 101 Q N 1.696 121.489 119.800 -0.011 0.000 2.235 101 Q HA 0.790 5.127 4.340 -0.006 0.000 0.250 101 Q C -0.608 175.393 176.000 0.001 0.000 0.909 101 Q CA -0.363 55.427 55.803 -0.022 0.000 0.910 101 Q CB 1.969 30.674 28.738 -0.055 0.000 1.223 101 Q HN 0.904 nan 8.270 nan 0.000 0.432 102 A N 3.305 126.133 122.820 0.012 0.000 2.609 102 A HA 0.561 4.877 4.320 -0.006 0.000 0.291 102 A C -1.229 176.367 177.584 0.019 0.000 1.096 102 A CA -0.782 51.266 52.037 0.018 0.000 0.684 102 A CB 1.407 20.425 19.000 0.031 0.000 1.282 102 A HN 0.786 nan 8.150 nan 0.000 0.412 103 N N 1.088 119.794 118.700 0.010 0.000 2.479 103 N HA 0.477 5.213 4.740 -0.006 0.000 0.261 103 N C -1.283 174.214 175.510 -0.021 0.000 0.979 103 N CA -0.305 52.740 53.050 -0.008 0.000 0.930 103 N CB 1.471 39.946 38.487 -0.020 0.000 1.172 103 N HN 0.553 nan 8.380 nan 0.000 0.499 104 K N 0.798 121.179 120.400 -0.031 0.000 2.522 104 K HA 0.384 4.701 4.320 -0.006 0.000 0.275 104 K C -0.990 175.559 176.600 -0.084 0.000 1.006 104 K CA -0.844 55.429 56.287 -0.023 0.000 0.890 104 K CB 1.907 34.450 32.500 0.072 0.000 1.475 104 K HN 0.378 nan 8.250 nan 0.000 0.441 105 H N 1.108 120.208 119.070 0.050 0.000 2.551 105 H HA 0.311 4.864 4.556 -0.005 0.000 0.358 105 H C 0.069 175.412 175.328 0.026 0.000 1.151 105 H CA -0.124 55.944 56.048 0.034 0.000 1.374 105 H CB 0.958 30.729 29.762 0.015 0.000 1.473 105 H HN 0.497 nan 8.280 nan 0.000 0.574 106 I N -0.498 120.141 120.570 0.114 0.000 2.797 106 I HA 0.556 4.723 4.170 -0.006 0.000 0.307 106 I C -0.670 175.364 176.117 -0.139 0.000 1.033 106 I CA -1.063 60.235 61.300 -0.004 0.000 1.071 106 I CB 1.931 39.997 38.000 0.109 0.000 1.255 106 I HN 0.325 nan 8.210 nan 0.000 0.445 107 I N 4.845 125.190 120.570 -0.375 0.000 2.447 107 I HA 0.481 4.647 4.170 -0.006 0.000 0.287 107 I C -0.570 175.290 176.117 -0.428 0.000 1.023 107 I CA -0.923 60.190 61.300 -0.313 0.000 1.083 107 I CB 1.969 39.820 38.000 -0.248 0.000 1.245 107 I HN 0.537 nan 8.210 nan 0.000 0.434 108 V N 2.514 122.290 119.914 -0.229 0.000 2.864 108 V HA 0.919 5.035 4.120 -0.006 0.000 0.314 108 V C 0.033 176.071 176.094 -0.093 0.000 1.073 108 V CA -0.766 61.427 62.300 -0.178 0.000 0.956 108 V CB 1.718 33.440 31.823 -0.168 0.000 1.023 108 V HN 0.747 nan 8.190 nan 0.000 0.435 109 A N 2.101 124.878 122.820 -0.071 0.000 2.301 109 A HA 0.728 5.044 4.320 -0.006 0.000 0.298 109 A C -0.051 177.440 177.584 -0.156 0.000 1.185 109 A CA -0.280 51.740 52.037 -0.028 0.000 0.830 109 A CB 0.249 19.312 19.000 0.105 0.000 1.112 109 A HN 1.118 nan 8.150 nan 0.000 0.508 110 c N 1.512 120.017 118.600 -0.159 0.000 2.493 110 c HA 0.852 5.418 4.570 -0.006 0.000 0.326 110 c C 0.126 173.901 174.090 -0.526 0.000 1.200 110 c CA -0.455 55.551 56.329 -0.538 0.000 1.739 110 c CB 0.975 42.894 42.510 -0.985 0.000 2.300 110 c HN 0.957 nan 8.230 nan 0.000 0.500 111 E N 0.028 119.919 120.200 -0.516 0.000 2.407 111 E HA 0.584 4.930 4.350 -0.006 0.000 0.279 111 E C -0.408 176.189 176.600 -0.006 0.000 1.012 111 E CA -0.308 56.025 56.400 -0.113 0.000 0.800 111 E CB 2.264 31.922 29.700 -0.070 0.000 1.276 111 E HN 1.290 nan 8.360 nan 0.000 0.452 112 G N 1.686 110.577 108.800 0.151 0.000 2.712 112 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.683 112 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.683 112 G C -1.122 173.864 174.900 0.144 0.000 1.320 112 G CA -0.590 44.572 45.100 0.103 0.000 0.847 112 G HN 0.463 nan 8.290 nan 0.000 0.553 113 N N 1.204 119.950 118.700 0.077 0.000 2.569 113 N HA 0.659 5.396 4.740 -0.006 0.000 0.254 113 N C -1.580 173.953 175.510 0.037 0.000 1.004 113 N CA -1.264 51.822 53.050 0.060 0.000 0.904 113 N CB 0.783 39.291 38.487 0.035 0.000 1.165 113 N HN 0.651 nan 8.380 nan 0.000 0.513 114 P HA 0.184 nan 4.420 nan 0.000 0.274 114 P C -1.092 176.264 177.300 0.092 0.000 1.246 114 P CA -0.245 62.887 63.100 0.053 0.000 0.795 114 P CB 0.403 32.118 31.700 0.026 0.000 1.006 115 Y N 1.769 122.032 120.300 -0.062 0.000 2.600 115 Y HA 0.388 4.934 4.550 -0.006 0.000 0.351 115 Y C 0.050 175.877 175.900 -0.123 0.000 1.042 115 Y CA -0.607 57.441 58.100 -0.087 0.000 1.333 115 Y CB -0.338 38.063 38.460 -0.098 0.000 1.172 115 Y HN 0.220 nan 8.280 nan 0.000 0.517 116 V N 3.860 123.602 119.914 -0.287 0.000 3.126 116 V HA 0.789 4.906 4.120 -0.006 0.000 0.314 116 V C -2.969 172.843 176.094 -0.470 0.000 1.138 116 V CA -3.385 58.725 62.300 -0.317 0.000 1.034 116 V CB 2.090 33.805 31.823 -0.181 0.000 1.075 116 V HN 0.431 nan 8.190 nan 0.000 0.442 117 P HA 0.345 nan 4.420 nan 0.000 0.276 117 P C 0.416 177.208 177.300 -0.847 0.000 1.230 117 P CA 0.171 62.773 63.100 -0.830 0.000 0.776 117 P CB 1.138 32.071 31.700 -1.279 0.000 0.888 118 V N -0.400 119.125 119.914 -0.648 0.000 3.548 118 V HA 0.340 4.456 4.120 -0.006 0.000 0.279 118 V C 0.136 175.920 176.094 -0.515 0.000 1.446 118 V CA 0.524 62.522 62.300 -0.503 0.000 1.023 118 V CB -0.537 30.967 31.823 -0.531 0.000 0.820 118 V HN 0.453 nan 8.190 nan 0.000 0.438 119 H N -0.315 118.773 119.070 0.030 0.000 2.961 119 H HA 0.518 5.070 4.556 -0.006 0.000 0.371 119 H C -1.857 173.589 175.328 0.197 0.000 1.190 119 H CA -0.995 55.167 56.048 0.190 0.000 1.138 119 H CB 2.442 32.247 29.762 0.072 0.000 1.816 119 H HN 0.225 nan 8.280 nan 0.000 0.551 120 F N 1.672 121.669 119.950 0.080 0.000 2.391 120 F HA 0.140 4.663 4.527 -0.007 0.000 0.359 120 F C 0.784 176.546 175.800 -0.064 0.000 1.122 120 F CA -0.189 57.757 58.000 -0.091 0.000 1.120 120 F CB 0.742 39.393 39.000 -0.582 0.000 1.142 120 F HN 0.538 nan 8.300 nan 0.000 0.483 121 D N 3.501 123.660 120.400 -0.402 0.000 2.259 121 D HA 0.406 5.042 4.640 -0.006 0.000 0.216 121 D C -0.223 175.936 176.300 -0.235 0.000 0.961 121 D CA 1.088 54.953 54.000 -0.225 0.000 0.878 121 D CB 0.519 41.205 40.800 -0.190 0.000 1.009 121 D HN 0.608 nan 8.370 nan 0.000 0.490 122 A N -1.106 121.411 122.820 -0.505 0.000 2.515 122 A HA 0.571 4.888 4.320 -0.006 0.000 0.292 122 A C -1.392 176.058 177.584 -0.223 0.000 1.065 122 A CA -0.298 51.615 52.037 -0.207 0.000 0.641 122 A CB 0.698 19.638 19.000 -0.100 0.000 1.306 122 A HN 0.153 nan 8.150 nan 0.000 0.441 123 S N -0.546 115.184 115.700 0.051 0.000 2.536 123 S HA 0.827 5.294 4.470 -0.006 0.000 0.298 123 S C -0.969 173.677 174.600 0.077 0.000 1.083 123 S CA -0.645 57.620 58.200 0.108 0.000 0.995 123 S CB 1.557 64.890 63.200 0.222 0.000 1.058 123 S HN 1.559 nan 8.310 nan 0.000 0.488 124 V N 1.784 121.758 119.914 0.100 0.000 2.531 124 V HA 0.748 4.864 4.120 -0.006 0.000 0.301 124 V C 0.849 177.039 176.094 0.161 0.000 1.034 124 V CA -0.429 61.930 62.300 0.098 0.000 0.865 124 V CB 1.541 33.398 31.823 0.057 0.000 0.995 124 V HN 1.186 nan 8.190 nan 0.000 0.424 125 G N 4.205 113.076 108.800 0.119 0.000 2.504 125 G HA2 0.624 4.580 3.960 -0.006 0.000 0.288 125 G HA3 0.624 4.580 3.960 -0.006 0.000 0.288 125 G C -2.409 172.579 174.900 0.147 0.000 1.182 125 G CA -1.215 43.961 45.100 0.126 0.000 0.894 125 G HN 0.572 nan 8.290 nan 0.000 0.521 126 P HA 0.226 nan 4.420 nan 0.000 0.268 126 P C -2.094 175.254 177.300 0.080 0.000 1.205 126 P CA -0.507 62.677 63.100 0.140 0.000 0.771 126 P CB 1.127 32.894 31.700 0.112 0.000 0.858 127 P HA 0.717 nan 4.420 nan 0.000 0.316 127 P C -0.489 176.811 177.300 0.001 0.000 1.284 127 P CA -0.332 62.802 63.100 0.057 0.000 0.803 127 P CB 0.683 32.414 31.700 0.051 0.000 1.980 128 G N -1.526 107.266 108.800 -0.014 0.000 2.506 128 G HA2 0.555 4.512 3.960 -0.006 0.000 0.292 128 G HA3 0.555 4.512 3.960 -0.006 0.000 0.292 128 G C -2.069 172.823 174.900 -0.013 0.000 1.425 128 G CA -0.359 44.722 45.100 -0.031 0.000 0.788 128 G HN 0.481 nan 8.290 nan 0.000 0.490 129 K N 0.135 120.528 120.400 -0.010 0.000 2.502 129 K HA 0.550 4.867 4.320 -0.006 0.000 0.257 129 K C -1.570 175.033 176.600 0.005 0.000 0.938 129 K CA -0.531 55.757 56.287 0.001 0.000 0.819 129 K CB 2.809 35.311 32.500 0.004 0.000 1.333 129 K HN 0.601 nan 8.250 nan 0.000 0.434 130 E N 1.218 121.425 120.200 0.012 0.000 2.222 130 E HA 0.253 4.600 4.350 -0.006 0.000 0.267 130 E C -0.855 175.758 176.600 0.021 0.000 0.884 130 E CA -0.659 55.754 56.400 0.021 0.000 0.764 130 E CB 1.644 31.359 29.700 0.024 0.000 1.169 130 E HN 0.698 nan 8.360 nan 0.000 0.413 131 T N 0.347 114.915 114.554 0.024 0.000 2.882 131 T HA 0.368 4.715 4.350 -0.006 0.000 0.287 131 T C 1.252 175.964 174.700 0.020 0.000 1.014 131 T CA -0.020 62.091 62.100 0.018 0.000 1.049 131 T CB 1.600 70.476 68.868 0.013 0.000 1.001 131 T HN 0.496 nan 8.240 nan 0.000 0.525 132 A N 2.015 124.836 122.820 0.002 0.000 1.892 132 A HA 0.063 4.379 4.320 -0.006 0.000 0.218 132 A C 2.667 180.253 177.584 0.002 0.000 1.188 132 A CA 2.143 54.169 52.037 -0.019 0.000 0.631 132 A CB -1.589 17.369 19.000 -0.070 0.000 0.822 132 A HN 1.316 nan 8.150 nan 0.000 0.447 133 A N -0.431 122.385 122.820 -0.007 0.000 1.933 133 A HA 0.175 4.491 4.320 -0.006 0.000 0.218 133 A C 2.500 180.156 177.584 0.120 0.000 1.175 133 A CA 2.107 54.157 52.037 0.021 0.000 0.628 133 A CB -0.967 18.020 19.000 -0.022 0.000 0.814 133 A HN 1.090 nan 8.150 nan 0.000 0.444 134 A N -0.076 122.800 122.820 0.094 0.000 1.873 134 A HA -0.160 4.157 4.320 -0.006 0.000 0.215 134 A C 2.137 179.797 177.584 0.126 0.000 1.186 134 A CA 1.971 54.082 52.037 0.122 0.000 0.616 134 A CB -0.471 18.584 19.000 0.092 0.000 0.823 134 A HN 0.560 nan 8.150 nan 0.000 0.442 135 K N -1.416 119.035 120.400 0.086 0.000 2.057 135 K HA -0.183 4.133 4.320 -0.006 0.000 0.207 135 K C 1.809 178.437 176.600 0.048 0.000 1.049 135 K CA 1.706 58.015 56.287 0.036 0.000 0.931 135 K CB -0.361 32.158 32.500 0.031 0.000 0.714 135 K HN 0.400 nan 8.250 nan 0.000 0.440 136 F N 2.194 122.147 119.950 0.004 0.000 2.126 136 F HA -0.175 4.349 4.527 -0.005 0.000 0.299 136 F C 1.778 177.627 175.800 0.083 0.000 1.096 136 F CA 1.793 59.843 58.000 0.084 0.000 1.255 136 F CB 0.029 39.066 39.000 0.060 0.000 0.997 136 F HN 0.148 nan 8.300 nan 0.000 0.479 137 E N -0.128 120.209 120.200 0.228 0.000 2.072 137 E HA -0.228 4.119 4.350 -0.006 0.000 0.191 137 E C 2.312 178.936 176.600 0.041 0.000 0.985 137 E CA 0.998 57.502 56.400 0.173 0.000 0.801 137 E CB -0.302 29.557 29.700 0.264 0.000 0.750 137 E HN 0.405 nan 8.360 nan 0.000 0.452 138 R N 1.131 121.603 120.500 -0.048 0.000 2.081 138 R HA -0.172 4.164 4.340 -0.006 0.000 0.235 138 R C 2.089 178.175 176.300 -0.355 0.000 1.131 138 R CA 1.576 57.444 56.100 -0.386 0.000 0.960 138 R CB 0.066 29.975 30.300 -0.652 0.000 0.856 138 R HN 0.186 nan 8.270 nan 0.000 0.436 139 Q N -1.685 117.852 119.800 -0.439 0.000 2.269 139 Q HA -0.079 4.258 4.340 -0.006 0.000 0.201 139 Q C 0.675 176.055 176.000 -1.034 0.000 0.946 139 Q CA 1.183 56.539 55.803 -0.745 0.000 0.877 139 Q CB 0.453 28.596 28.738 -0.992 0.000 0.963 139 Q HN 0.643 nan 8.270 nan 0.000 0.472 140 H N -2.236 116.525 119.070 -0.515 0.000 3.535 140 H HA 0.239 4.791 4.556 -0.006 0.000 0.260 140 H C -0.329 174.814 175.328 -0.307 0.000 1.173 140 H CA -0.366 55.287 56.048 -0.658 0.000 1.168 140 H CB 0.972 30.105 29.762 -1.048 0.000 1.568 140 H HN -0.014 nan 8.280 nan 0.000 0.602 141 M N 1.380 120.969 119.600 -0.017 0.000 2.149 141 M HA 0.221 4.697 4.480 -0.006 0.000 0.342 141 M C -0.880 175.502 176.300 0.137 0.000 1.068 141 M CA -0.394 54.959 55.300 0.088 0.000 0.991 141 M CB 1.274 33.952 32.600 0.131 0.000 1.596 141 M HN 0.060 nan 8.290 nan 0.000 0.439 142 D N 1.333 121.784 120.400 0.085 0.000 2.443 142 D HA 0.339 4.975 4.640 -0.006 0.000 0.281 142 D C 0.290 176.668 176.300 0.130 0.000 1.210 142 D CA 0.001 54.052 54.000 0.084 0.000 0.875 142 D CB 0.795 41.626 40.800 0.052 0.000 1.125 142 D HN 0.416 nan 8.370 nan 0.000 0.503 143 S N -0.148 115.613 115.700 0.102 0.000 2.453 143 S HA -0.132 4.334 4.470 -0.006 0.000 0.231 143 S C 2.112 176.758 174.600 0.077 0.000 1.005 143 S CA 0.923 59.174 58.200 0.085 0.000 0.949 143 S CB 0.033 63.258 63.200 0.042 0.000 0.774 143 S HN 0.608 nan 8.310 nan 0.000 0.510 144 S N 1.013 116.758 115.700 0.075 0.000 2.365 144 S HA -0.112 4.354 4.470 -0.006 0.000 0.225 144 S C 1.128 175.762 174.600 0.057 0.000 1.039 144 S CA 1.473 59.705 58.200 0.054 0.000 1.033 144 S CB -0.702 62.522 63.200 0.039 0.000 0.887 144 S HN 0.420 nan 8.310 nan 0.000 0.447 145 T N 0.259 114.869 114.554 0.093 0.000 2.952 145 T HA 0.525 4.871 4.350 -0.006 0.000 0.286 145 T C 1.205 175.888 174.700 -0.028 0.000 1.024 145 T CA -0.107 62.007 62.100 0.023 0.000 1.029 145 T CB 1.704 70.571 68.868 -0.003 0.000 1.094 145 T HN 0.412 nan 8.240 nan 0.000 0.515 146 S N 1.668 117.302 115.700 -0.111 0.000 2.461 146 S HA 0.514 4.980 4.470 -0.006 0.000 0.228 146 S C 0.819 175.224 174.600 -0.325 0.000 1.005 146 S CA 0.334 58.457 58.200 -0.128 0.000 0.942 146 S CB -0.236 62.911 63.200 -0.088 0.000 0.776 146 S HN 1.175 nan 8.310 nan 0.000 0.514 147 A N 0.324 122.786 122.820 -0.596 0.000 2.526 147 A HA 0.746 5.063 4.320 -0.006 0.000 0.306 147 A C -1.109 176.005 177.584 -0.783 0.000 1.088 147 A CA -0.519 50.976 52.037 -0.904 0.000 0.600 147 A CB -0.173 18.590 19.000 -0.396 0.000 1.423 147 A HN 1.071 nan 8.150 nan 0.000 0.582 148 A N 0.195 122.661 122.820 -0.591 0.000 2.363 148 A HA 0.556 4.872 4.320 -0.006 0.000 0.270 148 A C 1.243 178.721 177.584 -0.176 0.000 1.121 148 A CA 0.577 52.355 52.037 -0.431 0.000 0.800 148 A CB 0.007 18.787 19.000 -0.366 0.000 1.052 148 A HN 2.074 nan 8.150 nan 0.000 0.493 149 S N 1.250 116.917 115.700 -0.055 0.000 2.439 149 S HA 0.160 4.627 4.470 -0.006 0.000 0.224 149 S C 0.910 175.511 174.600 0.002 0.000 1.029 149 S CA 0.885 59.073 58.200 -0.020 0.000 0.946 149 S CB -0.449 62.757 63.200 0.010 0.000 0.797 149 S HN 1.678 nan 8.310 nan 0.000 0.504 150 S N -0.100 115.621 115.700 0.035 0.000 2.880 150 S HA 0.581 5.047 4.470 -0.006 0.000 0.308 150 S C 0.299 174.938 174.600 0.066 0.000 1.195 150 S CA -0.002 58.223 58.200 0.041 0.000 0.866 150 S CB 0.836 64.063 63.200 0.044 0.000 1.254 150 S HN 0.096 nan 8.310 nan 0.000 0.571 151 S N -0.117 115.622 115.700 0.065 0.000 2.577 151 S HA 0.271 4.737 4.470 -0.006 0.000 0.219 151 S C 0.444 175.106 174.600 0.103 0.000 0.962 151 S CA -0.304 57.947 58.200 0.084 0.000 0.921 151 S CB -0.958 62.281 63.200 0.065 0.000 0.789 151 S HN 0.536 nan 8.310 nan 0.000 0.497 152 N N 0.312 119.070 118.700 0.096 0.000 2.280 152 N HA 0.117 4.854 4.740 -0.006 0.000 0.192 152 N C 0.853 176.409 175.510 0.076 0.000 1.109 152 N CA -0.005 53.091 53.050 0.078 0.000 0.855 152 N CB -0.144 38.370 38.487 0.045 0.000 0.974 152 N HN 0.556 nan 8.380 nan 0.000 0.482 153 Y N 0.965 121.259 120.300 -0.010 0.000 2.114 153 Y HA -0.344 4.203 4.550 -0.005 0.000 0.282 153 Y C 2.291 178.148 175.900 -0.070 0.000 1.165 153 Y CA 1.818 59.891 58.100 -0.044 0.000 1.148 153 Y CB -0.375 38.068 38.460 -0.029 0.000 0.972 153 Y HN 0.066 nan 8.280 nan 0.000 0.504 154 c N 0.482 119.155 118.600 0.121 0.000 2.446 154 c HA -0.143 4.424 4.570 -0.006 0.000 0.277 154 c C 2.445 176.443 174.090 -0.154 0.000 1.275 154 c CA 1.353 57.679 56.329 -0.005 0.000 1.727 154 c CB -1.626 40.967 42.510 0.139 0.000 2.010 154 c HN 0.660 nan 8.230 nan 0.000 0.486 155 N N 0.304 119.005 118.700 0.001 0.000 2.061 155 N HA -0.221 4.516 4.740 -0.006 0.000 0.193 155 N C 1.879 177.344 175.510 -0.074 0.000 1.030 155 N CA 1.358 54.432 53.050 0.040 0.000 0.856 155 N CB -0.186 38.355 38.487 0.090 0.000 1.023 155 N HN 0.652 nan 8.380 nan 0.000 0.424 156 Q N -0.058 119.660 119.800 -0.136 0.000 2.016 156 Q HA -0.055 4.281 4.340 -0.006 0.000 0.200 156 Q C 2.085 177.921 176.000 -0.274 0.000 0.978 156 Q CA 1.077 56.771 55.803 -0.182 0.000 0.833 156 Q CB 0.013 28.632 28.738 -0.199 0.000 0.895 156 Q HN 0.376 nan 8.270 nan 0.000 0.427 157 M N -0.247 119.065 119.600 -0.480 0.000 2.175 157 M HA -0.095 4.381 4.480 -0.006 0.000 0.264 157 M C 2.089 178.201 176.300 -0.314 0.000 1.063 157 M CA 1.206 56.148 55.300 -0.597 0.000 1.119 157 M CB -0.571 31.275 32.600 -1.256 0.000 1.377 157 M HN 0.308 nan 8.290 nan 0.000 0.415 158 M N -0.160 119.284 119.600 -0.261 0.000 2.159 158 M HA -0.192 4.284 4.480 -0.006 0.000 0.263 158 M C 2.080 178.312 176.300 -0.113 0.000 1.063 158 M CA 1.560 56.735 55.300 -0.209 0.000 1.110 158 M CB -1.248 30.995 32.600 -0.595 0.000 1.374 158 M HN 0.259 nan 8.290 nan 0.000 0.411 159 K N 0.280 120.623 120.400 -0.096 0.000 2.031 159 K HA -0.104 4.213 4.320 -0.006 0.000 0.205 159 K C 2.091 178.670 176.600 -0.036 0.000 1.049 159 K CA 1.760 58.028 56.287 -0.032 0.000 0.939 159 K CB 0.023 32.514 32.500 -0.016 0.000 0.717 159 K HN 0.349 nan 8.250 nan 0.000 0.438 160 S N 0.180 115.839 115.700 -0.069 0.000 2.453 160 S HA -0.002 4.464 4.470 -0.006 0.000 0.231 160 S C 1.487 176.074 174.600 -0.022 0.000 1.005 160 S CA 0.336 58.514 58.200 -0.037 0.000 0.949 160 S CB -0.047 63.116 63.200 -0.061 0.000 0.774 160 S HN 0.205 nan 8.310 nan 0.000 0.510 161 R N 1.727 122.181 120.500 -0.076 0.000 2.356 161 R HA 0.286 4.622 4.340 -0.006 0.000 0.234 161 R C -0.115 176.103 176.300 -0.137 0.000 0.929 161 R CA 0.171 56.186 56.100 -0.142 0.000 1.084 161 R CB -1.609 28.622 30.300 -0.114 0.000 1.105 161 R HN 0.694 nan 8.270 nan 0.000 0.515 162 N N 0.228 118.894 118.700 -0.056 0.000 2.741 162 N HA -0.173 4.563 4.740 -0.006 0.000 0.250 162 N C 0.081 175.573 175.510 -0.030 0.000 1.115 162 N CA 0.184 53.220 53.050 -0.024 0.000 0.724 162 N CB -1.163 37.314 38.487 -0.016 0.000 1.090 162 N HN 0.198 nan 8.380 nan 0.000 0.558 163 L N -0.068 121.133 121.223 -0.037 0.000 2.628 163 L HA 0.121 4.457 4.340 -0.006 0.000 0.229 163 L C 1.495 178.392 176.870 0.044 0.000 1.137 163 L CA 0.966 55.786 54.840 -0.032 0.000 0.909 163 L CB -0.030 41.978 42.059 -0.084 0.000 1.137 163 L HN 0.363 nan 8.230 nan 0.000 0.470 164 T N -6.340 108.264 114.554 0.083 0.000 3.337 164 T HA 0.191 4.537 4.350 -0.006 0.000 0.299 164 T C 1.159 175.992 174.700 0.222 0.000 0.998 164 T CA -0.448 61.759 62.100 0.179 0.000 0.948 164 T CB 0.532 69.525 68.868 0.209 0.000 1.170 164 T HN -0.176 nan 8.240 nan 0.000 0.508 165 K N 2.122 122.604 120.400 0.136 0.000 1.973 165 K HA 0.083 4.399 4.320 -0.006 0.000 0.210 165 K C 1.688 178.391 176.600 0.172 0.000 1.045 165 K CA 1.609 57.984 56.287 0.147 0.000 0.937 165 K CB -0.277 32.269 32.500 0.075 0.000 0.721 165 K HN 0.250 nan 8.250 nan 0.000 0.438 166 D N -0.289 120.109 120.400 -0.003 0.000 2.240 166 D HA 0.024 4.660 4.640 -0.006 0.000 0.206 166 D C 0.355 176.257 176.300 -0.663 0.000 0.963 166 D CA 0.555 54.442 54.000 -0.188 0.000 0.863 166 D CB 0.452 41.177 40.800 -0.126 0.000 0.973 166 D HN 0.277 nan 8.370 nan 0.000 0.501 167 R N -1.319 118.925 120.500 -0.427 0.000 2.766 167 R HA 0.529 4.866 4.340 -0.006 0.000 0.270 167 R C -1.215 175.069 176.300 -0.026 0.000 1.035 167 R CA -0.779 55.041 56.100 -0.467 0.000 0.911 167 R CB 0.610 30.736 30.300 -0.290 0.000 1.243 167 R HN -0.192 nan 8.270 nan 0.000 0.460 168 c N 1.708 120.362 118.600 0.089 0.000 2.442 168 c HA 0.263 4.829 4.570 -0.006 0.000 0.362 168 c C 0.465 174.631 174.090 0.127 0.000 1.242 168 c CA -0.402 56.032 56.329 0.175 0.000 1.741 168 c CB -0.466 42.113 42.510 0.114 0.000 2.378 168 c HN 0.643 nan 8.230 nan 0.000 0.549 169 K N 4.541 125.040 120.400 0.166 0.000 2.412 169 K HA 0.070 4.387 4.320 -0.006 0.000 0.284 169 K C -1.535 175.186 176.600 0.201 0.000 1.046 169 K CA -0.790 55.568 56.287 0.119 0.000 0.999 169 K CB 0.802 33.335 32.500 0.056 0.000 0.941 169 K HN 0.371 nan 8.250 nan 0.000 0.474 170 P HA -0.107 nan 4.420 nan 0.000 0.215 170 P C -0.461 176.934 177.300 0.160 0.000 1.157 170 P CA 0.614 63.771 63.100 0.096 0.000 0.863 170 P CB 0.323 32.047 31.700 0.041 0.000 0.787 171 V N -0.713 119.271 119.914 0.116 0.000 2.760 171 V HA 0.546 4.662 4.120 -0.006 0.000 0.309 171 V C -0.740 175.364 176.094 0.017 0.000 1.077 171 V CA -0.592 61.760 62.300 0.087 0.000 0.910 171 V CB 1.801 33.659 31.823 0.059 0.000 1.008 171 V HN -0.014 nan 8.190 nan 0.000 0.424 172 N N 1.231 119.898 118.700 -0.055 0.000 2.516 172 N HA 0.505 5.242 4.740 -0.006 0.000 0.268 172 N C -1.192 174.096 175.510 -0.370 0.000 1.096 172 N CA -0.271 52.645 53.050 -0.225 0.000 0.954 172 N CB 2.251 40.528 38.487 -0.349 0.000 1.676 172 N HN 0.635 nan 8.380 nan 0.000 0.490 173 T N 2.512 116.749 114.554 -0.529 0.000 2.859 173 T HA 0.549 4.896 4.350 -0.006 0.000 0.281 173 T C -1.012 173.233 174.700 -0.758 0.000 1.005 173 T CA -0.090 61.628 62.100 -0.637 0.000 1.025 173 T CB 0.314 68.589 68.868 -0.989 0.000 0.977 173 T HN 0.254 nan 8.240 nan 0.000 0.458 174 F N 1.349 121.128 119.950 -0.284 0.000 2.469 174 F HA 0.557 5.081 4.527 -0.006 0.000 0.332 174 F C -0.075 175.499 175.800 -0.377 0.000 1.103 174 F CA -1.045 56.782 58.000 -0.288 0.000 0.979 174 F CB 1.549 40.441 39.000 -0.181 0.000 1.137 174 F HN 0.163 nan 8.300 nan 0.000 0.463 175 V N 3.452 123.296 119.914 -0.116 0.000 2.370 175 V HA 0.222 4.339 4.120 -0.006 0.000 0.283 175 V C -0.132 175.881 176.094 -0.135 0.000 1.023 175 V CA -0.804 61.446 62.300 -0.084 0.000 0.857 175 V CB 0.810 32.687 31.823 0.089 0.000 0.985 175 V HN 0.639 nan 8.190 nan 0.000 0.443 176 H N 4.345 123.459 119.070 0.072 0.000 2.588 176 H HA 0.481 5.033 4.556 -0.007 0.000 0.223 176 H C -0.178 175.173 175.328 0.038 0.000 1.804 176 H CA -0.155 55.918 56.048 0.042 0.000 1.269 176 H CB 0.314 30.072 29.762 -0.008 0.000 1.670 176 H HN 0.631 nan 8.280 nan 0.000 0.539 177 E N 0.676 120.949 120.200 0.122 0.000 2.433 177 E HA 0.202 4.549 4.350 -0.006 0.000 0.273 177 E C -0.067 176.577 176.600 0.073 0.000 0.950 177 E CA -0.787 55.667 56.400 0.090 0.000 0.796 177 E CB 1.897 31.648 29.700 0.083 0.000 1.330 177 E HN 0.372 nan 8.360 nan 0.000 0.455 178 S N 0.133 115.862 115.700 0.047 0.000 2.573 178 S HA 0.027 4.493 4.470 -0.006 0.000 0.277 178 S C 1.222 175.851 174.600 0.049 0.000 1.346 178 S CA -0.486 57.731 58.200 0.028 0.000 1.034 178 S CB 0.601 63.802 63.200 0.002 0.000 0.879 178 S HN 0.521 nan 8.310 nan 0.000 0.528 179 L N 2.463 123.714 121.223 0.047 0.000 2.012 179 L HA -0.001 4.336 4.340 -0.006 0.000 0.210 179 L C 2.661 179.557 176.870 0.043 0.000 1.073 179 L CA 2.447 57.328 54.840 0.070 0.000 0.748 179 L CB -1.577 40.528 42.059 0.076 0.000 0.891 179 L HN 0.970 nan 8.230 nan 0.000 0.431 180 A N -1.043 121.789 122.820 0.020 0.000 1.940 180 A HA -0.236 4.080 4.320 -0.006 0.000 0.219 180 A C 1.985 179.573 177.584 0.008 0.000 1.176 180 A CA 1.956 53.997 52.037 0.007 0.000 0.631 180 A CB -0.791 18.209 19.000 -0.000 0.000 0.814 180 A HN 0.523 nan 8.150 nan 0.000 0.446 181 D N -0.462 119.949 120.400 0.019 0.000 2.117 181 D HA -0.081 4.555 4.640 -0.006 0.000 0.198 181 D C 2.053 178.366 176.300 0.022 0.000 0.982 181 D CA 1.369 55.383 54.000 0.023 0.000 0.828 181 D CB -0.330 40.492 40.800 0.035 0.000 0.967 181 D HN 0.217 nan 8.370 nan 0.000 0.464 182 V N 0.675 120.617 119.914 0.046 0.000 2.358 182 V HA -0.219 3.898 4.120 -0.006 0.000 0.246 182 V C 2.390 178.477 176.094 -0.011 0.000 1.047 182 V CA 1.485 63.822 62.300 0.061 0.000 1.035 182 V CB -0.487 31.429 31.823 0.154 0.000 0.658 182 V HN 0.193 nan 8.190 nan 0.000 0.452 183 Q N -0.083 119.702 119.800 -0.024 0.000 2.119 183 Q HA -0.131 4.205 4.340 -0.006 0.000 0.201 183 Q C 2.404 178.342 176.000 -0.104 0.000 0.972 183 Q CA 1.563 57.315 55.803 -0.084 0.000 0.847 183 Q CB -0.423 28.282 28.738 -0.054 0.000 0.903 183 Q HN 0.663 nan 8.270 nan 0.000 0.433 184 A N 0.442 123.221 122.820 -0.068 0.000 2.084 184 A HA -0.151 4.165 4.320 -0.006 0.000 0.221 184 A C 2.218 179.723 177.584 -0.133 0.000 1.161 184 A CA 1.196 53.187 52.037 -0.077 0.000 0.653 184 A CB -0.581 18.398 19.000 -0.036 0.000 0.802 184 A HN 0.231 nan 8.150 nan 0.000 0.457 185 V N -1.136 118.697 119.914 -0.136 0.000 2.720 185 V HA -0.284 3.832 4.120 -0.006 0.000 0.256 185 V C 2.271 178.210 176.094 -0.258 0.000 1.082 185 V CA 1.687 63.885 62.300 -0.170 0.000 1.101 185 V CB -1.143 30.621 31.823 -0.099 0.000 0.693 185 V HN 0.712 nan 8.190 nan 0.000 0.479 186 c N -0.154 118.242 118.600 -0.340 0.000 2.466 186 c HA -0.006 4.561 4.570 -0.006 0.000 0.283 186 c C 2.226 175.911 174.090 -0.675 0.000 1.472 186 c CA 0.890 56.842 56.329 -0.629 0.000 1.765 186 c CB -1.293 40.917 42.510 -0.500 0.000 1.724 186 c HN 0.541 nan 8.230 nan 0.000 0.560 187 S N -0.489 114.995 115.700 -0.361 0.000 2.664 187 S HA 0.159 4.626 4.470 -0.006 0.000 0.245 187 S C 0.534 175.039 174.600 -0.159 0.000 1.019 187 S CA -0.188 57.884 58.200 -0.214 0.000 0.996 187 S CB 0.234 63.371 63.200 -0.105 0.000 0.878 187 S HN 0.675 nan 8.310 nan 0.000 0.493 188 Q N 1.222 120.881 119.800 -0.237 0.000 3.036 188 Q HA 0.372 4.708 4.340 -0.006 0.000 0.195 188 Q C -0.056 175.894 176.000 -0.084 0.000 1.139 188 Q CA -0.812 54.708 55.803 -0.472 0.000 0.544 188 Q CB 0.360 28.508 28.738 -0.983 0.000 4.824 188 Q HN 0.076 nan 8.270 nan 0.000 0.325 189 K N 2.198 122.521 120.400 -0.129 0.000 2.382 189 K HA -0.010 4.306 4.320 -0.006 0.000 0.286 189 K C -0.471 176.172 176.600 0.072 0.000 1.062 189 K CA 0.136 56.494 56.287 0.118 0.000 1.000 189 K CB -0.040 32.551 32.500 0.152 0.000 0.954 189 K HN 0.381 nan 8.250 nan 0.000 0.470 190 N N 3.914 122.643 118.700 0.049 0.000 2.475 190 N HA 0.113 4.849 4.740 -0.006 0.000 0.267 190 N C -0.729 174.644 175.510 -0.227 0.000 1.169 190 N CA -0.432 52.466 53.050 -0.254 0.000 0.947 190 N CB 0.703 39.095 38.487 -0.158 0.000 1.061 190 N HN 0.366 nan 8.380 nan 0.000 0.466 191 V N 0.263 119.985 119.914 -0.320 0.000 3.160 191 V HA 0.815 4.932 4.120 -0.006 0.000 0.310 191 V C -0.238 175.732 176.094 -0.205 0.000 1.181 191 V CA -1.200 60.984 62.300 -0.195 0.000 1.047 191 V CB 0.961 32.698 31.823 -0.143 0.000 1.068 191 V HN 0.692 nan 8.190 nan 0.000 0.441 192 A N 0.571 123.310 122.820 -0.134 0.000 2.371 192 A HA 0.626 4.943 4.320 -0.006 0.000 0.257 192 A C 0.415 177.936 177.584 -0.106 0.000 1.089 192 A CA -0.101 51.869 52.037 -0.111 0.000 0.794 192 A CB -0.000 18.954 19.000 -0.076 0.000 1.029 192 A HN 1.207 nan 8.150 nan 0.000 0.488 193 c N 1.075 119.619 118.600 -0.093 0.000 2.480 193 c HA 0.254 4.820 4.570 -0.006 0.000 0.358 193 c C 2.055 176.108 174.090 -0.063 0.000 1.309 193 c CA -0.665 55.616 56.329 -0.080 0.000 2.465 193 c CB 0.454 42.924 42.510 -0.066 0.000 2.379 193 c HN 0.996 nan 8.230 nan 0.000 0.642 194 K N 1.576 121.942 120.400 -0.057 0.000 2.152 194 K HA -0.162 4.154 4.320 -0.006 0.000 0.206 194 K C 1.320 177.895 176.600 -0.042 0.000 1.048 194 K CA 1.813 58.074 56.287 -0.044 0.000 0.933 194 K CB -0.343 32.135 32.500 -0.037 0.000 0.721 194 K HN 0.759 nan 8.250 nan 0.000 0.447 195 N N -0.080 118.591 118.700 -0.048 0.000 2.461 195 N HA -0.031 4.705 4.740 -0.006 0.000 0.188 195 N C 1.062 176.550 175.510 -0.036 0.000 1.134 195 N CA 1.084 54.108 53.050 -0.044 0.000 0.878 195 N CB 0.393 38.847 38.487 -0.055 0.000 0.972 195 N HN 0.298 nan 8.380 nan 0.000 0.456 196 G N -0.937 107.840 108.800 -0.039 0.000 2.213 196 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.236 196 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.236 196 G C -0.139 174.740 174.900 -0.035 0.000 0.991 196 G CA 0.147 45.226 45.100 -0.035 0.000 0.629 196 G HN 0.507 nan 8.290 nan 0.000 0.517 197 Q N 0.250 120.029 119.800 -0.035 0.000 2.382 197 Q HA 0.532 4.868 4.340 -0.006 0.000 0.229 197 Q C 1.278 177.249 176.000 -0.048 0.000 1.006 197 Q CA 0.711 56.496 55.803 -0.028 0.000 0.916 197 Q CB 0.667 29.397 28.738 -0.013 0.000 1.235 197 Q HN 0.440 nan 8.270 nan 0.000 0.512 198 T N -2.541 111.986 114.554 -0.046 0.000 3.293 198 T HA 0.156 4.502 4.350 -0.006 0.000 0.276 198 T C -0.062 174.572 174.700 -0.111 0.000 1.003 198 T CA -0.407 61.640 62.100 -0.087 0.000 0.916 198 T CB -0.801 68.026 68.868 -0.068 0.000 1.134 198 T HN 0.715 nan 8.240 nan 0.000 0.530 199 N N -0.183 118.482 118.700 -0.058 0.000 2.453 199 N HA 0.351 5.087 4.740 -0.006 0.000 0.270 199 N C -0.351 175.127 175.510 -0.055 0.000 1.195 199 N CA -0.624 52.449 53.050 0.038 0.000 0.902 199 N CB 0.009 38.601 38.487 0.175 0.000 1.186 199 N HN 0.188 nan 8.380 nan 0.000 0.510 200 c N 0.429 118.822 118.600 -0.344 0.000 2.454 200 c HA 0.561 5.127 4.570 -0.006 0.000 0.336 200 c C -1.087 172.596 174.090 -0.678 0.000 1.189 200 c CA -0.347 55.803 56.329 -0.299 0.000 1.877 200 c CB 0.075 42.474 42.510 -0.185 0.000 2.348 200 c HN 0.463 nan 8.230 nan 0.000 0.508 201 Y N 0.928 121.167 120.300 -0.102 0.000 2.470 201 Y HA 0.449 4.995 4.550 -0.006 0.000 0.341 201 Y C -0.137 175.686 175.900 -0.128 0.000 1.021 201 Y CA -0.499 57.538 58.100 -0.105 0.000 1.025 201 Y CB 1.133 39.525 38.460 -0.112 0.000 1.266 201 Y HN 0.564 nan 8.280 nan 0.000 0.448 202 Q N 2.539 122.340 119.800 0.000 0.000 2.290 202 Q HA 0.453 4.789 4.340 -0.006 0.000 0.259 202 Q C -0.577 175.405 176.000 -0.029 0.000 0.941 202 Q CA -0.742 55.046 55.803 -0.026 0.000 0.912 202 Q CB 1.420 30.131 28.738 -0.045 0.000 1.244 202 Q HN 0.857 nan 8.270 nan 0.000 0.441 203 S N 3.381 119.092 115.700 0.020 0.000 2.560 203 S HA 0.014 4.480 4.470 -0.006 0.000 0.284 203 S C 0.571 175.280 174.600 0.182 0.000 1.327 203 S CA -0.326 57.892 58.200 0.030 0.000 1.055 203 S CB 0.262 63.517 63.200 0.092 0.000 0.868 203 S HN 0.629 nan 8.310 nan 0.000 0.506 204 Y N 1.829 122.216 120.300 0.145 0.000 2.274 204 Y HA 0.073 4.620 4.550 -0.006 0.000 0.290 204 Y C 1.869 177.935 175.900 0.277 0.000 1.145 204 Y CA 0.771 58.956 58.100 0.143 0.000 1.203 204 Y CB -0.726 37.785 38.460 0.086 0.000 0.984 204 Y HN 0.771 nan 8.280 nan 0.000 0.533 205 S N -0.480 115.450 115.700 0.383 0.000 2.621 205 S HA 0.424 4.891 4.470 -0.006 0.000 0.302 205 S C 0.057 174.593 174.600 -0.108 0.000 1.093 205 S CA -0.593 57.718 58.200 0.186 0.000 1.017 205 S CB 0.712 63.980 63.200 0.114 0.000 1.077 205 S HN 0.285 nan 8.310 nan 0.000 0.517 206 T N 2.000 116.311 114.554 -0.406 0.000 2.900 206 T HA 0.474 4.821 4.350 -0.006 0.000 0.307 206 T C 0.034 174.648 174.700 -0.143 0.000 1.065 206 T CA -0.264 61.562 62.100 -0.457 0.000 1.105 206 T CB 0.004 68.682 68.868 -0.318 0.000 0.979 206 T HN 0.638 nan 8.240 nan 0.000 0.544 207 M N 1.507 121.064 119.600 -0.071 0.000 2.572 207 M HA 0.371 4.847 4.480 -0.006 0.000 0.299 207 M C 0.108 176.430 176.300 0.036 0.000 1.205 207 M CA -0.906 54.401 55.300 0.012 0.000 0.876 207 M CB 2.663 35.297 32.600 0.058 0.000 1.728 207 M HN 0.760 nan 8.290 nan 0.000 0.458 208 S N 3.155 118.893 115.700 0.063 0.000 2.465 208 S HA 0.514 4.980 4.470 -0.006 0.000 0.280 208 S C -0.623 174.075 174.600 0.162 0.000 1.232 208 S CA -0.507 57.751 58.200 0.097 0.000 1.066 208 S CB -0.461 62.797 63.200 0.096 0.000 0.929 208 S HN 0.534 nan 8.310 nan 0.000 0.494 209 I N 1.844 122.500 120.570 0.144 0.000 3.145 209 I HA 0.743 4.909 4.170 -0.006 0.000 0.313 209 I C -0.860 175.324 176.117 0.111 0.000 1.122 209 I CA -0.845 60.517 61.300 0.102 0.000 0.987 209 I CB 2.470 40.511 38.000 0.068 0.000 1.236 209 I HN 0.335 nan 8.210 nan 0.000 0.453 210 T N 1.405 115.986 114.554 0.046 0.000 2.881 210 T HA 0.350 4.696 4.350 -0.006 0.000 0.291 210 T C -1.252 173.495 174.700 0.078 0.000 0.990 210 T CA -0.442 61.700 62.100 0.070 0.000 0.976 210 T CB 1.119 70.007 68.868 0.034 0.000 0.970 210 T HN 0.499 nan 8.240 nan 0.000 0.438 211 D N 2.251 122.690 120.400 0.065 0.000 2.313 211 D HA 0.288 4.924 4.640 -0.006 0.000 0.239 211 D C -0.342 176.025 176.300 0.112 0.000 1.142 211 D CA -0.181 53.850 54.000 0.053 0.000 0.847 211 D CB 0.906 41.736 40.800 0.050 0.000 1.082 211 D HN 0.488 nan 8.370 nan 0.000 0.480 212 c N 3.459 122.127 118.600 0.113 0.000 2.255 212 c HA 0.494 5.061 4.570 -0.006 0.000 0.326 212 c C 0.706 174.932 174.090 0.227 0.000 1.258 212 c CA -0.799 55.634 56.329 0.174 0.000 1.676 212 c CB -0.226 42.342 42.510 0.097 0.000 2.314 212 c HN 0.476 nan 8.230 nan 0.000 0.509 213 R N 2.405 123.081 120.500 0.294 0.000 2.532 213 R HA 0.324 4.660 4.340 -0.006 0.000 0.297 213 R C -0.267 176.139 176.300 0.177 0.000 0.984 213 R CA -0.323 55.915 56.100 0.230 0.000 0.884 213 R CB 1.042 31.412 30.300 0.116 0.000 1.182 213 R HN 0.885 nan 8.270 nan 0.000 0.442 214 E N 1.997 122.191 120.200 -0.010 0.000 2.437 214 E HA -0.028 4.319 4.350 -0.006 0.000 0.263 214 E C -0.378 176.117 176.600 -0.175 0.000 1.030 214 E CA 0.200 56.360 56.400 -0.401 0.000 0.934 214 E CB 0.726 30.191 29.700 -0.392 0.000 0.943 214 E HN 0.640 nan 8.360 nan 0.000 0.444 215 T N 0.765 115.207 114.554 -0.186 0.000 2.868 215 T HA 0.247 4.593 4.350 -0.006 0.000 0.292 215 T C 1.234 175.889 174.700 -0.075 0.000 1.028 215 T CA -0.363 61.686 62.100 -0.085 0.000 1.059 215 T CB 1.508 70.341 68.868 -0.059 0.000 0.991 215 T HN 0.522 nan 8.240 nan 0.000 0.531 216 G N 0.330 109.106 108.800 -0.041 0.000 2.471 216 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.219 216 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.219 216 G C 1.568 176.450 174.900 -0.030 0.000 1.125 216 G CA 0.645 45.727 45.100 -0.031 0.000 0.775 216 G HN 0.942 nan 8.290 nan 0.000 0.548 217 S N -0.566 115.114 115.700 -0.033 0.000 2.524 217 S HA 0.234 4.701 4.470 -0.006 0.000 0.216 217 S C 1.257 175.835 174.600 -0.037 0.000 0.987 217 S CA 0.466 58.649 58.200 -0.028 0.000 0.909 217 S CB 0.021 63.209 63.200 -0.021 0.000 0.781 217 S HN 0.226 nan 8.310 nan 0.000 0.521 218 S N 1.534 117.196 115.700 -0.063 0.000 2.560 218 S HA 0.415 4.881 4.470 -0.006 0.000 0.284 218 S C -0.534 174.039 174.600 -0.046 0.000 1.327 218 S CA -0.120 58.032 58.200 -0.079 0.000 1.055 218 S CB 0.313 63.412 63.200 -0.168 0.000 0.868 218 S HN 0.458 nan 8.310 nan 0.000 0.506 219 K N 2.777 123.163 120.400 -0.023 0.000 2.535 219 K HA 0.304 4.621 4.320 -0.006 0.000 0.251 219 K C -1.571 175.059 176.600 0.050 0.000 0.942 219 K CA -0.640 55.660 56.287 0.021 0.000 0.798 219 K CB 0.910 33.419 32.500 0.014 0.000 1.267 219 K HN 0.653 nan 8.250 nan 0.000 0.434 220 Y N 5.251 125.539 120.300 -0.020 0.000 2.597 220 Y HA 0.150 4.701 4.550 0.001 0.000 0.336 220 Y C -1.257 174.642 175.900 -0.001 0.000 1.216 220 Y CA -0.715 57.382 58.100 -0.005 0.000 1.463 220 Y CB 0.846 39.306 38.460 0.001 0.000 1.303 220 Y HN 0.568 nan 8.280 nan 0.000 0.576 221 P HA 0.048 nan 4.420 nan 0.000 0.257 221 P C -0.885 176.185 177.300 -0.382 0.000 1.325 221 P CA 0.345 62.747 63.100 -1.163 0.000 0.850 221 P CB 0.226 31.288 31.700 -1.064 0.000 1.324 222 N N 0.907 119.492 118.700 -0.192 0.000 3.034 222 N HA 0.092 4.829 4.740 -0.006 0.000 0.265 222 N C -0.427 175.064 175.510 -0.032 0.000 1.166 222 N CA -0.115 52.884 53.050 -0.084 0.000 1.081 222 N CB -0.118 38.331 38.487 -0.065 0.000 1.378 222 N HN 0.120 nan 8.380 nan 0.000 0.520 223 c N 1.492 120.103 118.600 0.017 0.000 2.442 223 c HA 0.578 5.144 4.570 -0.006 0.000 0.362 223 c C 1.129 175.228 174.090 0.015 0.000 1.242 223 c CA -1.045 55.300 56.329 0.028 0.000 1.741 223 c CB -1.305 41.330 42.510 0.208 0.000 2.378 223 c HN 0.545 nan 8.230 nan 0.000 0.549 224 A N 3.881 126.614 122.820 -0.146 0.000 2.324 224 A HA 0.853 5.169 4.320 -0.006 0.000 0.330 224 A C -1.160 176.252 177.584 -0.287 0.000 1.165 224 A CA -0.334 51.657 52.037 -0.077 0.000 0.813 224 A CB 0.632 19.608 19.000 -0.041 0.000 1.197 224 A HN 0.810 nan 8.150 nan 0.000 0.484 225 Y N 0.415 120.737 120.300 0.038 0.000 2.536 225 Y HA 0.497 5.041 4.550 -0.009 0.000 0.347 225 Y C 0.309 176.240 175.900 0.053 0.000 1.000 225 Y CA -0.818 57.312 58.100 0.049 0.000 1.051 225 Y CB 2.251 40.750 38.460 0.066 0.000 1.259 225 Y HN 0.738 nan 8.280 nan 0.000 0.468 226 K N -0.097 120.426 120.400 0.205 0.000 2.159 226 K HA 0.681 4.998 4.320 -0.006 0.000 0.266 226 K C -1.144 175.560 176.600 0.172 0.000 0.975 226 K CA -0.664 55.711 56.287 0.148 0.000 0.865 226 K CB 1.412 33.968 32.500 0.094 0.000 1.087 226 K HN 0.474 nan 8.250 nan 0.000 0.446 227 T N 2.550 117.190 114.554 0.145 0.000 2.758 227 T HA 0.276 4.622 4.350 -0.006 0.000 0.285 227 T C -0.818 173.937 174.700 0.093 0.000 0.981 227 T CA -0.596 61.592 62.100 0.147 0.000 0.965 227 T CB 1.203 70.168 68.868 0.162 0.000 0.927 227 T HN 0.616 nan 8.240 nan 0.000 0.448 228 T N 3.744 118.348 114.554 0.083 0.000 2.809 228 T HA 0.436 4.782 4.350 -0.006 0.000 0.284 228 T C -0.442 174.278 174.700 0.033 0.000 0.992 228 T CA -0.716 61.416 62.100 0.052 0.000 0.957 228 T CB 1.725 70.625 68.868 0.054 0.000 0.942 228 T HN 0.423 nan 8.240 nan 0.000 0.439 229 Q N 2.114 121.920 119.800 0.009 0.000 2.245 229 Q HA 0.779 5.115 4.340 -0.006 0.000 0.256 229 Q C -1.050 174.955 176.000 0.008 0.000 0.942 229 Q CA -0.406 55.392 55.803 -0.009 0.000 0.896 229 Q CB 1.237 29.943 28.738 -0.053 0.000 1.272 229 Q HN 0.913 nan 8.270 nan 0.000 0.442 230 A N 3.549 126.381 122.820 0.021 0.000 2.599 230 A HA 0.721 5.037 4.320 -0.006 0.000 0.290 230 A C -1.600 176.001 177.584 0.028 0.000 1.101 230 A CA -0.940 51.112 52.037 0.025 0.000 0.674 230 A CB 1.457 20.480 19.000 0.038 0.000 1.277 230 A HN 0.772 nan 8.150 nan 0.000 0.419 231 N N 0.581 119.291 118.700 0.015 0.000 2.573 231 N HA 0.534 5.271 4.740 -0.006 0.000 0.262 231 N C -1.172 174.324 175.510 -0.024 0.000 1.029 231 N CA -0.323 52.725 53.050 -0.002 0.000 0.882 231 N CB 1.482 39.959 38.487 -0.017 0.000 1.204 231 N HN 0.551 nan 8.380 nan 0.000 0.519 232 K N 0.623 121.011 120.400 -0.020 0.000 2.509 232 K HA 0.401 4.718 4.320 -0.006 0.000 0.266 232 K C -1.119 175.444 176.600 -0.061 0.000 0.987 232 K CA -0.918 55.355 56.287 -0.022 0.000 0.868 232 K CB 1.566 34.110 32.500 0.074 0.000 1.421 232 K HN 0.462 nan 8.250 nan 0.000 0.444 233 H N 1.144 120.250 119.070 0.061 0.000 2.732 233 H HA 0.165 4.717 4.556 -0.006 0.000 0.351 233 H C 0.211 175.560 175.328 0.035 0.000 1.090 233 H CA -0.195 55.882 56.048 0.049 0.000 1.431 233 H CB 0.191 29.977 29.762 0.038 0.000 1.447 233 H HN 0.389 nan 8.280 nan 0.000 0.582 234 I N 0.325 120.969 120.570 0.123 0.000 2.664 234 I HA 0.503 4.670 4.170 -0.006 0.000 0.308 234 I C -0.559 175.479 176.117 -0.131 0.000 0.984 234 I CA -0.808 60.481 61.300 -0.019 0.000 1.213 234 I CB 1.381 39.404 38.000 0.038 0.000 1.379 234 I HN 0.412 nan 8.210 nan 0.000 0.501 235 I N 5.324 125.681 120.570 -0.356 0.000 2.439 235 I HA 0.427 4.593 4.170 -0.006 0.000 0.285 235 I C -0.464 175.415 176.117 -0.396 0.000 1.021 235 I CA -0.904 60.229 61.300 -0.279 0.000 1.091 235 I CB 1.879 39.752 38.000 -0.213 0.000 1.242 235 I HN 0.535 nan 8.210 nan 0.000 0.439 236 V N 2.633 122.419 119.914 -0.214 0.000 2.864 236 V HA 0.925 5.041 4.120 -0.006 0.000 0.314 236 V C 0.041 176.092 176.094 -0.071 0.000 1.073 236 V CA -0.694 61.506 62.300 -0.166 0.000 0.956 236 V CB 1.719 33.446 31.823 -0.160 0.000 1.023 236 V HN 0.744 nan 8.190 nan 0.000 0.435 237 A N 2.163 124.956 122.820 -0.046 0.000 2.301 237 A HA 0.761 5.078 4.320 -0.006 0.000 0.312 237 A C -0.090 177.412 177.584 -0.137 0.000 1.182 237 A CA -0.325 51.710 52.037 -0.003 0.000 0.826 237 A CB 0.446 19.511 19.000 0.110 0.000 1.134 237 A HN 1.139 nan 8.150 nan 0.000 0.501 238 c N 1.302 119.796 118.600 -0.176 0.000 2.529 238 c HA 0.929 5.495 4.570 -0.006 0.000 0.329 238 c C -0.089 173.683 174.090 -0.529 0.000 1.194 238 c CA -0.497 55.501 56.329 -0.552 0.000 1.779 238 c CB 1.475 43.365 42.510 -1.033 0.000 2.322 238 c HN 0.949 nan 8.230 nan 0.000 0.500 239 E N 0.334 120.234 120.200 -0.500 0.000 2.375 239 E HA 0.529 4.875 4.350 -0.006 0.000 0.280 239 E C -0.319 176.262 176.600 -0.032 0.000 0.972 239 E CA 0.646 56.967 56.400 -0.132 0.000 0.782 239 E CB 2.056 31.728 29.700 -0.047 0.000 1.229 239 E HN 1.436 nan 8.360 nan 0.000 0.439 240 G N 2.668 111.553 108.800 0.142 0.000 2.728 240 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.294 240 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.294 240 G C -0.922 174.057 174.900 0.132 0.000 1.342 240 G CA -0.242 44.916 45.100 0.097 0.000 0.866 240 G HN 0.531 nan 8.290 nan 0.000 0.534 241 N N 1.119 119.858 118.700 0.065 0.000 2.531 241 N HA 0.662 5.398 4.740 -0.006 0.000 0.268 241 N C -1.846 173.677 175.510 0.023 0.000 1.023 241 N CA -1.195 51.884 53.050 0.049 0.000 0.896 241 N CB 0.881 39.384 38.487 0.026 0.000 1.233 241 N HN 0.643 nan 8.380 nan 0.000 0.512 242 P HA 0.100 nan 4.420 nan 0.000 0.269 242 P C -0.981 176.354 177.300 0.059 0.000 1.215 242 P CA -0.079 63.039 63.100 0.030 0.000 0.780 242 P CB 0.283 31.985 31.700 0.003 0.000 0.898 243 Y N 2.642 122.891 120.300 -0.085 0.000 2.613 243 Y HA 0.358 4.905 4.550 -0.006 0.000 0.354 243 Y C 0.154 175.964 175.900 -0.151 0.000 1.063 243 Y CA -0.461 57.572 58.100 -0.113 0.000 1.384 243 Y CB -0.367 38.017 38.460 -0.127 0.000 1.199 243 Y HN 0.207 nan 8.280 nan 0.000 0.517 244 V N 3.685 123.408 119.914 -0.317 0.000 3.126 244 V HA 0.771 4.888 4.120 -0.006 0.000 0.314 244 V C -2.909 172.890 176.094 -0.492 0.000 1.138 244 V CA -3.414 58.680 62.300 -0.343 0.000 1.034 244 V CB 1.966 33.664 31.823 -0.208 0.000 1.075 244 V HN 0.399 nan 8.190 nan 0.000 0.442 245 P HA 0.315 nan 4.420 nan 0.000 0.271 245 P C 0.381 177.149 177.300 -0.887 0.000 1.216 245 P CA 0.306 62.860 63.100 -0.909 0.000 0.771 245 P CB 1.029 31.827 31.700 -1.504 0.000 0.864 246 V N -0.693 118.839 119.914 -0.637 0.000 3.411 246 V HA 0.368 4.484 4.120 -0.006 0.000 0.287 246 V C -0.056 175.742 176.094 -0.495 0.000 1.543 246 V CA 0.393 62.418 62.300 -0.458 0.000 1.028 246 V CB -0.428 31.111 31.823 -0.474 0.000 0.840 246 V HN 0.465 nan 8.190 nan 0.000 0.435 247 H N -0.156 118.987 119.070 0.122 0.000 3.038 247 H HA 0.447 4.999 4.556 -0.007 0.000 0.362 247 H C -1.921 173.570 175.328 0.272 0.000 1.167 247 H CA -0.818 55.386 56.048 0.260 0.000 1.197 247 H CB 2.268 32.092 29.762 0.103 0.000 1.840 247 H HN 0.224 nan 8.280 nan 0.000 0.540 248 F N 2.334 122.376 119.950 0.153 0.000 2.375 248 F HA 0.097 4.621 4.527 -0.004 0.000 0.362 248 F C 1.050 176.817 175.800 -0.054 0.000 1.129 248 F CA -0.176 57.761 58.000 -0.105 0.000 1.154 248 F CB 0.494 39.017 39.000 -0.795 0.000 1.205 248 F HN 0.569 nan 8.300 nan 0.000 0.513 249 D N 3.631 123.867 120.400 -0.273 0.000 2.162 249 D HA 0.316 4.952 4.640 -0.006 0.000 0.205 249 D C -0.043 176.185 176.300 -0.119 0.000 0.964 249 D CA 1.342 55.257 54.000 -0.141 0.000 0.847 249 D CB 0.382 41.094 40.800 -0.147 0.000 0.988 249 D HN 0.607 nan 8.370 nan 0.000 0.480 250 A N -1.339 121.280 122.820 -0.335 0.000 2.452 250 A HA 0.533 4.849 4.320 -0.006 0.000 0.294 250 A C -1.286 176.195 177.584 -0.172 0.000 1.010 250 A CA -0.237 51.752 52.037 -0.081 0.000 0.613 250 A CB 0.400 19.381 19.000 -0.032 0.000 1.363 250 A HN 0.208 nan 8.150 nan 0.000 0.463 251 S N -0.787 114.972 115.700 0.099 0.000 2.599 251 S HA 0.947 5.413 4.470 -0.006 0.000 0.294 251 S C -0.197 174.460 174.600 0.095 0.000 1.094 251 S CA 0.022 58.293 58.200 0.117 0.000 0.931 251 S CB 1.283 64.641 63.200 0.264 0.000 1.093 251 S HN 2.387 nan 8.310 nan 0.000 0.488 252 V N 0.000 119.980 119.914 0.110 0.000 2.409 252 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 252 V CA 0.000 62.361 62.300 0.101 0.000 1.235 252 V CB 0.000 31.856 31.823 0.054 0.000 1.184 252 V HN 0.000 nan 8.190 nan 0.000 0.556