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 3ev1_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 1.667 121.880 120.200 0.022 0.000 2.156 2 E HA 0.231 4.582 4.350 0.001 0.000 0.279 2 E C -0.751 175.869 176.600 0.033 0.000 0.965 2 E CA -0.691 55.724 56.400 0.026 0.000 0.789 2 E CB 1.381 31.096 29.700 0.024 0.000 1.098 2 E HN 0.541 nan 8.360 nan 0.000 0.397 3 T N 1.188 115.764 114.554 0.037 0.000 2.860 3 T HA 0.247 4.598 4.350 0.001 0.000 0.299 3 T C 1.280 176.013 174.700 0.056 0.000 1.045 3 T CA -0.042 62.084 62.100 0.042 0.000 1.071 3 T CB 1.495 70.387 68.868 0.040 0.000 0.985 3 T HN 0.509 nan 8.240 nan 0.000 0.537 4 A N 1.434 124.289 122.820 0.059 0.000 2.024 4 A HA 0.144 4.465 4.320 0.001 0.000 0.220 4 A C 2.577 180.227 177.584 0.109 0.000 1.164 4 A CA 1.743 53.829 52.037 0.082 0.000 0.643 4 A CB -1.407 17.635 19.000 0.071 0.000 0.806 4 A HN 1.223 nan 8.150 nan 0.000 0.451 5 A N -0.473 122.396 122.820 0.083 0.000 1.930 5 A HA 0.320 4.641 4.320 0.001 0.000 0.215 5 A C 2.401 180.068 177.584 0.139 0.000 1.176 5 A CA 1.556 53.649 52.037 0.094 0.000 0.632 5 A CB -0.749 18.277 19.000 0.043 0.000 0.819 5 A HN 0.977 nan 8.150 nan 0.000 0.445 6 A N -0.223 122.657 122.820 0.099 0.000 2.014 6 A HA -0.048 4.272 4.320 0.001 0.000 0.218 6 A C 2.047 179.681 177.584 0.084 0.000 1.163 6 A CA 1.721 53.809 52.037 0.086 0.000 0.652 6 A CB -0.330 18.703 19.000 0.055 0.000 0.808 6 A HN 0.539 nan 8.150 nan 0.000 0.449 7 K N -1.187 119.269 120.400 0.093 0.000 2.062 7 K HA -0.108 4.212 4.320 0.001 0.000 0.205 7 K C 1.754 178.394 176.600 0.066 0.000 1.051 7 K CA 1.457 57.781 56.287 0.062 0.000 0.941 7 K CB -0.345 32.197 32.500 0.070 0.000 0.719 7 K HN 0.374 nan 8.250 nan 0.000 0.440 8 F N 2.277 122.250 119.950 0.038 0.000 2.126 8 F HA -0.177 4.351 4.527 0.001 0.000 0.299 8 F C 1.754 177.591 175.800 0.063 0.000 1.096 8 F CA 1.754 59.819 58.000 0.108 0.000 1.255 8 F CB 0.043 39.123 39.000 0.134 0.000 0.997 8 F HN 0.141 nan 8.300 nan 0.000 0.479 9 E N -0.105 120.204 120.200 0.182 0.000 2.106 9 E HA -0.247 4.104 4.350 0.001 0.000 0.192 9 E C 2.289 178.868 176.600 -0.035 0.000 0.984 9 E CA 1.115 57.565 56.400 0.084 0.000 0.806 9 E CB -0.268 29.518 29.700 0.143 0.000 0.750 9 E HN 0.443 nan 8.360 nan 0.000 0.458 10 R N 1.048 121.517 120.500 -0.051 0.000 2.073 10 R HA -0.122 4.218 4.340 0.001 0.000 0.229 10 R C 2.131 178.342 176.300 -0.147 0.000 1.120 10 R CA 1.337 57.399 56.100 -0.063 0.000 0.967 10 R CB 0.089 30.361 30.300 -0.047 0.000 0.862 10 R HN 0.143 nan 8.270 nan 0.000 0.436 11 Q N -1.248 118.330 119.800 -0.369 0.000 2.187 11 Q HA -0.084 4.257 4.340 0.001 0.000 0.199 11 Q C 0.867 176.168 176.000 -1.165 0.000 0.957 11 Q CA 0.949 56.302 55.803 -0.751 0.000 0.857 11 Q CB 0.394 28.520 28.738 -1.019 0.000 0.929 11 Q HN 0.610 nan 8.270 nan 0.000 0.453 12 H N -2.234 116.477 119.070 -0.597 0.000 3.360 12 H HA 0.242 4.798 4.556 0.001 0.000 0.262 12 H C 0.029 175.151 175.328 -0.343 0.000 1.149 12 H CA -0.072 55.531 56.048 -0.741 0.000 1.181 12 H CB 0.849 29.968 29.762 -1.071 0.000 1.564 12 H HN 0.092 nan 8.280 nan 0.000 0.565 13 M N 1.711 121.264 119.600 -0.077 0.000 2.113 13 M HA 0.215 4.696 4.480 0.001 0.000 0.352 13 M C -0.559 175.830 176.300 0.149 0.000 1.170 13 M CA -0.198 55.139 55.300 0.061 0.000 1.053 13 M CB 1.227 33.872 32.600 0.075 0.000 1.601 13 M HN 0.029 nan 8.290 nan 0.000 0.459 14 D N 1.019 121.518 120.400 0.165 0.000 2.586 14 D HA 0.313 4.954 4.640 0.001 0.000 0.254 14 D C 0.160 176.591 176.300 0.218 0.000 1.248 14 D CA -0.018 54.085 54.000 0.172 0.000 0.843 14 D CB 0.840 41.750 40.800 0.183 0.000 1.332 14 D HN 0.415 nan 8.370 nan 0.000 0.523 15 S N -0.072 115.712 115.700 0.141 0.000 2.428 15 S HA -0.133 4.337 4.470 0.001 0.000 0.230 15 S C 2.127 176.783 174.600 0.094 0.000 1.014 15 S CA 0.859 59.133 58.200 0.124 0.000 0.957 15 S CB -0.107 63.147 63.200 0.089 0.000 0.784 15 S HN 0.630 nan 8.310 nan 0.000 0.499 16 S N 1.639 117.382 115.700 0.071 0.000 2.414 16 S HA -0.195 4.275 4.470 0.001 0.000 0.238 16 S C 1.230 175.837 174.600 0.013 0.000 1.055 16 S CA 1.793 60.015 58.200 0.035 0.000 1.174 16 S CB -1.249 61.965 63.200 0.023 0.000 1.087 16 S HN 0.441 nan 8.310 nan 0.000 0.428 17 T N 0.581 115.128 114.554 -0.011 0.000 2.899 17 T HA 0.465 4.815 4.350 0.001 0.000 0.284 17 T C 1.270 175.893 174.700 -0.129 0.000 1.004 17 T CA 0.022 62.066 62.100 -0.093 0.000 1.043 17 T CB 1.272 70.039 68.868 -0.169 0.000 1.013 17 T HN 0.575 nan 8.240 nan 0.000 0.518 18 S N 1.900 117.519 115.700 -0.135 0.000 2.527 18 S HA 0.518 4.988 4.470 0.001 0.000 0.222 18 S C 0.624 175.108 174.600 -0.192 0.000 0.985 18 S CA 0.085 58.230 58.200 -0.092 0.000 0.921 18 S CB -0.124 63.045 63.200 -0.053 0.000 0.772 18 S HN 1.072 nan 8.310 nan 0.000 0.529 19 A N 0.186 122.742 122.820 -0.440 0.000 2.540 19 A HA 0.776 5.096 4.320 0.001 0.000 0.291 19 A C -1.068 176.067 177.584 -0.749 0.000 1.083 19 A CA -0.513 51.187 52.037 -0.562 0.000 0.650 19 A CB 0.041 18.902 19.000 -0.232 0.000 1.292 19 A HN 0.936 nan 8.150 nan 0.000 0.435 20 A N 0.918 123.340 122.820 -0.663 0.000 2.410 20 A HA 0.572 4.893 4.320 0.001 0.000 0.292 20 A C 0.225 177.571 177.584 -0.396 0.000 1.232 20 A CA 0.218 51.767 52.037 -0.813 0.000 0.893 20 A CB -0.706 17.866 19.000 -0.712 0.000 1.131 20 A HN 1.068 nan 8.150 nan 0.000 0.530 21 S N 2.382 117.915 115.700 -0.278 0.000 2.452 21 S HA 0.600 5.071 4.470 0.001 0.000 0.284 21 S C 0.085 174.680 174.600 -0.008 0.000 1.171 21 S CA 0.467 58.604 58.200 -0.104 0.000 1.064 21 S CB 0.347 63.504 63.200 -0.072 0.000 0.967 21 S HN 2.259 nan 8.310 nan 0.000 0.484 22 S N 2.248 117.945 115.700 -0.005 0.000 3.175 22 S HA -0.152 4.318 4.470 0.001 0.000 0.852 22 S C 0.728 175.366 174.600 0.064 0.000 1.047 22 S CA -0.035 58.183 58.200 0.030 0.000 1.220 22 S CB -1.498 61.726 63.200 0.041 0.000 0.858 22 S HN 1.336 nan 8.310 nan 0.000 0.254 23 S N 0.854 116.587 115.700 0.056 0.000 2.561 23 S HA 0.034 4.504 4.470 0.001 0.000 0.225 23 S C 1.010 175.668 174.600 0.096 0.000 0.977 23 S CA 0.963 59.207 58.200 0.073 0.000 0.926 23 S CB -0.567 62.664 63.200 0.052 0.000 0.769 23 S HN 0.993 nan 8.310 nan 0.000 0.533 24 N N 0.248 118.999 118.700 0.085 0.000 2.314 24 N HA 0.138 4.878 4.740 0.001 0.000 0.200 24 N C 0.739 176.287 175.510 0.064 0.000 1.135 24 N CA -0.359 52.732 53.050 0.068 0.000 0.835 24 N CB -0.462 38.046 38.487 0.036 0.000 0.989 24 N HN 0.525 nan 8.380 nan 0.000 0.478 25 Y N 0.137 120.425 120.300 -0.019 0.000 2.049 25 Y HA -0.292 4.258 4.550 0.001 0.000 0.277 25 Y C 2.193 178.048 175.900 -0.075 0.000 1.143 25 Y CA 1.856 59.922 58.100 -0.057 0.000 1.115 25 Y CB -0.666 37.759 38.460 -0.058 0.000 0.975 25 Y HN 0.163 nan 8.280 nan 0.000 0.487 26 c N 1.110 119.736 118.600 0.043 0.000 2.413 26 c HA -0.230 4.341 4.570 0.001 0.000 0.276 26 c C 2.462 176.458 174.090 -0.157 0.000 1.236 26 c CA 1.501 57.779 56.329 -0.086 0.000 1.735 26 c CB -1.482 41.068 42.510 0.067 0.000 2.031 26 c HN 0.653 nan 8.230 nan 0.000 0.474 27 N N 0.582 119.298 118.700 0.027 0.000 2.272 27 N HA -0.149 4.592 4.740 0.001 0.000 0.185 27 N C 1.720 177.215 175.510 -0.025 0.000 1.014 27 N CA 1.310 54.423 53.050 0.105 0.000 0.870 27 N CB -0.426 38.130 38.487 0.116 0.000 0.975 27 N HN 0.699 nan 8.380 nan 0.000 0.433 28 Q N -1.018 118.696 119.800 -0.143 0.000 2.297 28 Q HA 0.200 4.540 4.340 0.001 0.000 0.203 28 Q C 1.632 177.464 176.000 -0.281 0.000 0.931 28 Q CA 0.415 56.108 55.803 -0.184 0.000 0.885 28 Q CB 0.164 28.791 28.738 -0.185 0.000 0.991 28 Q HN 0.248 nan 8.270 nan 0.000 0.498 29 M N -0.017 119.299 119.600 -0.472 0.000 2.200 29 M HA -0.023 4.458 4.480 0.001 0.000 0.265 29 M C 1.952 178.092 176.300 -0.267 0.000 1.066 29 M CA 1.171 56.132 55.300 -0.564 0.000 1.127 29 M CB -0.439 31.475 32.600 -1.144 0.000 1.379 29 M HN 0.278 nan 8.290 nan 0.000 0.420 30 M N -0.003 119.473 119.600 -0.208 0.000 2.213 30 M HA -0.148 4.333 4.480 0.001 0.000 0.263 30 M C 1.915 178.189 176.300 -0.043 0.000 1.062 30 M CA 1.478 56.703 55.300 -0.124 0.000 1.105 30 M CB -1.157 31.242 32.600 -0.335 0.000 1.385 30 M HN 0.241 nan 8.290 nan 0.000 0.417 31 K N 0.274 120.647 120.400 -0.045 0.000 2.021 31 K HA -0.055 4.265 4.320 0.001 0.000 0.205 31 K C 2.147 178.726 176.600 -0.035 0.000 1.047 31 K CA 1.705 57.984 56.287 -0.014 0.000 0.943 31 K CB -0.191 32.301 32.500 -0.012 0.000 0.725 31 K HN 0.373 nan 8.250 nan 0.000 0.439 32 S N 0.807 116.462 115.700 -0.075 0.000 2.447 32 S HA -0.040 4.431 4.470 0.001 0.000 0.233 32 S C 1.631 176.197 174.600 -0.056 0.000 1.006 32 S CA 0.679 58.835 58.200 -0.073 0.000 0.957 32 S CB -0.045 63.090 63.200 -0.108 0.000 0.773 32 S HN 0.115 nan 8.310 nan 0.000 0.507 33 R N 1.639 122.110 120.500 -0.048 0.000 2.334 33 R HA 0.283 4.624 4.340 0.001 0.000 0.220 33 R C -0.185 176.104 176.300 -0.019 0.000 0.917 33 R CA -0.022 56.067 56.100 -0.017 0.000 1.073 33 R CB -1.576 28.753 30.300 0.049 0.000 1.056 33 R HN 0.654 nan 8.270 nan 0.000 0.506 34 N N 0.817 119.509 118.700 -0.013 0.000 2.727 34 N HA -0.170 4.571 4.740 0.001 0.000 0.251 34 N C -0.061 175.449 175.510 -0.000 0.000 1.040 34 N CA 0.070 53.119 53.050 -0.001 0.000 0.712 34 N CB -0.881 37.605 38.487 -0.002 0.000 0.912 34 N HN 0.193 nan 8.380 nan 0.000 0.545 35 L N -0.775 120.452 121.223 0.006 0.000 2.766 35 L HA 0.141 4.481 4.340 0.001 0.000 0.242 35 L C 1.448 178.356 176.870 0.064 0.000 1.136 35 L CA 0.457 55.299 54.840 0.004 0.000 0.933 35 L CB 0.280 42.315 42.059 -0.040 0.000 1.241 35 L HN 0.333 nan 8.230 nan 0.000 0.522 36 T N -4.907 109.707 114.554 0.101 0.000 3.215 36 T HA 0.215 4.566 4.350 0.001 0.000 0.271 36 T C 1.110 175.939 174.700 0.215 0.000 1.012 36 T CA -0.477 61.735 62.100 0.187 0.000 0.899 36 T CB 0.341 69.339 68.868 0.216 0.000 1.089 36 T HN 0.051 nan 8.240 nan 0.000 0.552 37 K N 2.500 122.970 120.400 0.117 0.000 2.006 37 K HA -0.176 4.145 4.320 0.001 0.000 0.231 37 K C 2.087 178.770 176.600 0.138 0.000 0.989 37 K CA 2.309 58.657 56.287 0.103 0.000 1.076 37 K CB -0.237 32.288 32.500 0.042 0.000 0.715 37 K HN 0.557 nan 8.250 nan 0.000 0.490 38 D N 0.950 121.357 120.400 0.013 0.000 2.249 38 D HA -0.085 4.555 4.640 0.001 0.000 0.205 38 D C 0.755 176.766 176.300 -0.481 0.000 0.962 38 D CA 0.617 54.572 54.000 -0.076 0.000 0.860 38 D CB 0.213 40.973 40.800 -0.068 0.000 0.955 38 D HN 0.321 nan 8.370 nan 0.000 0.505 39 R N -0.969 119.269 120.500 -0.437 0.000 2.831 39 R HA 0.555 4.896 4.340 0.001 0.000 0.266 39 R C -1.275 174.891 176.300 -0.224 0.000 1.051 39 R CA -0.866 54.858 56.100 -0.626 0.000 0.943 39 R CB 0.897 30.993 30.300 -0.340 0.000 1.228 39 R HN -0.113 nan 8.270 nan 0.000 0.467 40 c N 1.386 119.922 118.600 -0.108 0.000 2.499 40 c HA 0.286 4.857 4.570 0.001 0.000 0.386 40 c C 0.376 174.525 174.090 0.098 0.000 1.293 40 c CA -0.371 56.020 56.329 0.102 0.000 1.884 40 c CB 0.045 42.605 42.510 0.084 0.000 2.509 40 c HN 0.701 nan 8.230 nan 0.000 0.566 41 K N 4.468 124.972 120.400 0.173 0.000 2.378 41 K HA 0.118 4.438 4.320 0.001 0.000 0.288 41 K C -1.624 175.109 176.600 0.221 0.000 1.057 41 K CA -0.899 55.462 56.287 0.124 0.000 0.971 41 K CB 0.723 33.257 32.500 0.056 0.000 0.975 41 K HN 0.376 nan 8.250 nan 0.000 0.475 42 P HA -0.177 nan 4.420 nan 0.000 0.214 42 P C -0.518 176.887 177.300 0.175 0.000 1.163 42 P CA 0.794 63.976 63.100 0.137 0.000 0.889 42 P CB 0.274 32.013 31.700 0.065 0.000 0.790 43 V N -1.076 118.898 119.914 0.099 0.000 2.760 43 V HA 0.534 4.655 4.120 0.001 0.000 0.309 43 V C -0.496 175.579 176.094 -0.031 0.000 1.077 43 V CA -0.565 61.769 62.300 0.057 0.000 0.910 43 V CB 1.883 33.733 31.823 0.045 0.000 1.008 43 V HN -0.031 nan 8.190 nan 0.000 0.424 44 N N 1.211 119.849 118.700 -0.104 0.000 2.610 44 N HA 0.724 5.464 4.740 0.001 0.000 0.264 44 N C -1.333 173.963 175.510 -0.356 0.000 1.348 44 N CA -0.266 52.625 53.050 -0.264 0.000 0.819 44 N CB 2.723 40.986 38.487 -0.374 0.000 1.521 44 N HN 0.662 nan 8.380 nan 0.000 0.497 45 T N 1.184 115.379 114.554 -0.598 0.000 2.916 45 T HA 0.564 4.915 4.350 0.001 0.000 0.298 45 T C -1.450 172.771 174.700 -0.798 0.000 1.031 45 T CA -0.248 61.461 62.100 -0.652 0.000 0.993 45 T CB 0.419 68.704 68.868 -0.972 0.000 1.045 45 T HN 0.254 nan 8.240 nan 0.000 0.454 46 F N 1.587 121.359 119.950 -0.296 0.000 2.482 46 F HA 0.600 5.127 4.527 0.001 0.000 0.331 46 F C -0.059 175.456 175.800 -0.476 0.000 1.115 46 F CA -0.983 56.838 58.000 -0.300 0.000 0.955 46 F CB 1.631 40.556 39.000 -0.125 0.000 1.136 46 F HN 0.185 nan 8.300 nan 0.000 0.452 47 V N 3.367 123.161 119.914 -0.200 0.000 2.394 47 V HA 0.241 4.361 4.120 0.001 0.000 0.282 47 V C -0.139 175.819 176.094 -0.226 0.000 1.031 47 V CA -0.791 61.391 62.300 -0.197 0.000 0.881 47 V CB 0.897 32.730 31.823 0.015 0.000 0.982 47 V HN 0.629 nan 8.190 nan 0.000 0.451 48 H N 3.844 122.958 119.070 0.074 0.000 2.498 48 H HA 0.510 5.066 4.556 0.001 0.000 0.239 48 H C -0.168 175.185 175.328 0.042 0.000 1.586 48 H CA -0.222 55.853 56.048 0.045 0.000 1.164 48 H CB 0.201 29.963 29.762 0.000 0.000 1.597 48 H HN 0.649 nan 8.280 nan 0.000 0.516 49 E N 0.577 120.851 120.200 0.123 0.000 2.416 49 E HA 0.220 4.570 4.350 0.001 0.000 0.273 49 E C -0.057 176.597 176.600 0.091 0.000 0.935 49 E CA -0.784 55.673 56.400 0.095 0.000 0.784 49 E CB 2.070 31.818 29.700 0.080 0.000 1.301 49 E HN 0.328 nan 8.360 nan 0.000 0.454 50 S N 0.244 115.988 115.700 0.074 0.000 2.573 50 S HA -0.005 4.466 4.470 0.001 0.000 0.277 50 S C 1.165 175.810 174.600 0.075 0.000 1.346 50 S CA -0.484 57.756 58.200 0.067 0.000 1.034 50 S CB 0.549 63.779 63.200 0.051 0.000 0.879 50 S HN 0.533 nan 8.310 nan 0.000 0.528 51 L N 2.486 123.755 121.223 0.077 0.000 2.131 51 L HA 0.042 4.382 4.340 0.001 0.000 0.210 51 L C 2.531 179.438 176.870 0.060 0.000 1.092 51 L CA 2.248 57.140 54.840 0.086 0.000 0.759 51 L CB -1.547 40.561 42.059 0.082 0.000 0.903 51 L HN 0.959 nan 8.230 nan 0.000 0.435 52 A N -1.008 121.839 122.820 0.045 0.000 1.930 52 A HA -0.190 4.130 4.320 0.001 0.000 0.217 52 A C 1.950 179.548 177.584 0.024 0.000 1.175 52 A CA 1.791 53.845 52.037 0.029 0.000 0.627 52 A CB -0.667 18.349 19.000 0.027 0.000 0.815 52 A HN 0.490 nan 8.150 nan 0.000 0.443 53 D N -0.532 119.890 120.400 0.036 0.000 2.149 53 D HA -0.051 4.590 4.640 0.001 0.000 0.201 53 D C 2.003 178.321 176.300 0.029 0.000 0.972 53 D CA 1.173 55.194 54.000 0.035 0.000 0.835 53 D CB -0.202 40.625 40.800 0.045 0.000 0.966 53 D HN 0.227 nan 8.370 nan 0.000 0.476 54 V N 0.656 120.599 119.914 0.048 0.000 2.379 54 V HA -0.193 3.927 4.120 0.001 0.000 0.245 54 V C 2.346 178.426 176.094 -0.023 0.000 1.044 54 V CA 1.356 63.688 62.300 0.055 0.000 1.036 54 V CB -0.492 31.422 31.823 0.153 0.000 0.664 54 V HN 0.170 nan 8.190 nan 0.000 0.453 55 Q N 0.023 119.807 119.800 -0.028 0.000 2.170 55 Q HA -0.157 4.184 4.340 0.001 0.000 0.203 55 Q C 2.371 178.305 176.000 -0.109 0.000 0.976 55 Q CA 1.623 57.373 55.803 -0.088 0.000 0.858 55 Q CB -0.384 28.325 28.738 -0.049 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.316 123.096 122.820 -0.067 0.000 2.019 56 A HA -0.110 4.210 4.320 0.001 0.000 0.219 56 A C 2.229 179.739 177.584 -0.122 0.000 1.164 56 A CA 0.900 52.896 52.037 -0.069 0.000 0.644 56 A CB -0.480 18.507 19.000 -0.021 0.000 0.805 56 A HN 0.216 nan 8.150 nan 0.000 0.449 57 V N -0.810 119.024 119.914 -0.133 0.000 2.660 57 V HA -0.330 3.790 4.120 0.001 0.000 0.257 57 V C 2.296 178.221 176.094 -0.280 0.000 1.088 57 V CA 1.866 64.061 62.300 -0.174 0.000 1.106 57 V CB -1.133 30.619 31.823 -0.118 0.000 0.686 57 V HN 0.724 nan 8.190 nan 0.000 0.481 58 c N -0.506 117.865 118.600 -0.383 0.000 2.466 58 c HA 0.007 4.578 4.570 0.001 0.000 0.283 58 c C 2.224 175.906 174.090 -0.681 0.000 1.472 58 c CA 0.797 56.683 56.329 -0.738 0.000 1.765 58 c CB -1.235 40.903 42.510 -0.620 0.000 1.724 58 c HN 0.528 nan 8.230 nan 0.000 0.560 59 S N -0.390 115.111 115.700 -0.333 0.000 2.664 59 S HA 0.167 4.637 4.470 0.001 0.000 0.245 59 S C 0.614 175.147 174.600 -0.112 0.000 1.019 59 S CA -0.170 57.932 58.200 -0.163 0.000 0.996 59 S CB 0.168 63.327 63.200 -0.068 0.000 0.878 59 S HN 0.672 nan 8.310 nan 0.000 0.493 60 Q N 1.108 120.783 119.800 -0.208 0.000 3.079 60 Q HA 0.374 4.715 4.340 0.001 0.000 0.199 60 Q C -0.115 175.760 176.000 -0.209 0.000 1.156 60 Q CA -0.799 54.726 55.803 -0.463 0.000 0.442 60 Q CB 0.391 28.584 28.738 -0.908 0.000 5.300 60 Q HN 0.043 nan 8.270 nan 0.000 0.308 61 K N 2.461 122.643 120.400 -0.363 0.000 2.294 61 K HA 0.032 4.352 4.320 0.001 0.000 0.288 61 K C -0.481 176.124 176.600 0.007 0.000 1.072 61 K CA 0.073 56.349 56.287 -0.018 0.000 0.960 61 K CB -0.112 32.417 32.500 0.048 0.000 1.043 61 K HN 0.356 nan 8.250 nan 0.000 0.455 62 N N 3.943 122.648 118.700 0.008 0.000 2.452 62 N HA 0.039 4.780 4.740 0.001 0.000 0.266 62 N C -0.589 174.775 175.510 -0.243 0.000 1.209 62 N CA -0.234 52.630 53.050 -0.309 0.000 0.929 62 N CB 0.609 38.966 38.487 -0.217 0.000 1.063 62 N HN 0.339 nan 8.380 nan 0.000 0.472 63 V N 0.498 120.224 119.914 -0.315 0.000 3.160 63 V HA 0.831 4.952 4.120 0.001 0.000 0.310 63 V C -0.181 175.790 176.094 -0.205 0.000 1.181 63 V CA -1.195 60.988 62.300 -0.194 0.000 1.047 63 V CB 1.000 32.739 31.823 -0.140 0.000 1.068 63 V HN 0.650 nan 8.190 nan 0.000 0.441 64 A N 0.328 123.066 122.820 -0.136 0.000 2.371 64 A HA 0.643 4.963 4.320 0.001 0.000 0.257 64 A C 0.387 177.908 177.584 -0.105 0.000 1.089 64 A CA -0.119 51.849 52.037 -0.115 0.000 0.794 64 A CB 0.043 18.994 19.000 -0.080 0.000 1.029 64 A HN 1.166 nan 8.150 nan 0.000 0.488 65 c N 0.871 119.412 118.600 -0.098 0.000 2.411 65 c HA 0.344 4.915 4.570 0.001 0.000 0.358 65 c C 2.083 176.137 174.090 -0.059 0.000 1.349 65 c CA -0.433 55.848 56.329 -0.080 0.000 2.326 65 c CB 0.636 43.088 42.510 -0.096 0.000 2.166 65 c HN 1.099 nan 8.230 nan 0.000 0.609 66 K N 1.773 122.149 120.400 -0.040 0.000 2.002 66 K HA -0.112 4.208 4.320 0.001 0.000 0.209 66 K C 1.660 178.238 176.600 -0.036 0.000 1.048 66 K CA 1.838 58.110 56.287 -0.024 0.000 0.930 66 K CB -0.260 32.243 32.500 0.005 0.000 0.714 66 K HN 0.763 nan 8.250 nan 0.000 0.438 67 N N -0.688 117.979 118.700 -0.055 0.000 2.515 67 N HA 0.014 4.754 4.740 0.001 0.000 0.191 67 N C 0.845 176.325 175.510 -0.049 0.000 1.182 67 N CA 1.063 54.082 53.050 -0.053 0.000 0.879 67 N CB 0.316 38.761 38.487 -0.070 0.000 0.984 67 N HN 0.295 nan 8.380 nan 0.000 0.453 68 G N -0.980 107.789 108.800 -0.051 0.000 2.213 68 G HA2 -0.290 3.670 3.960 0.001 0.000 0.236 68 G HA3 -0.290 3.670 3.960 0.001 0.000 0.236 68 G C -0.157 174.711 174.900 -0.054 0.000 0.991 68 G CA 0.043 45.115 45.100 -0.047 0.000 0.629 68 G HN 0.496 nan 8.290 nan 0.000 0.517 69 Q N 0.399 120.160 119.800 -0.065 0.000 2.432 69 Q HA 0.409 4.750 4.340 0.001 0.000 0.264 69 Q C 1.610 177.563 176.000 -0.079 0.000 1.035 69 Q CA 0.968 56.733 55.803 -0.065 0.000 0.908 69 Q CB 0.509 29.204 28.738 -0.070 0.000 1.280 69 Q HN 0.517 nan 8.270 nan 0.000 0.455 70 T N -2.677 111.833 114.554 -0.074 0.000 3.105 70 T HA 0.027 4.378 4.350 0.001 0.000 0.253 70 T C 0.503 175.111 174.700 -0.154 0.000 1.047 70 T CA -0.237 61.800 62.100 -0.105 0.000 0.944 70 T CB -0.015 68.811 68.868 -0.071 0.000 1.016 70 T HN 0.610 nan 8.240 nan 0.000 0.544 71 N N 0.594 119.230 118.700 -0.107 0.000 2.376 71 N HA 0.166 4.907 4.740 0.001 0.000 0.249 71 N C -0.464 174.959 175.510 -0.145 0.000 1.140 71 N CA -0.455 52.563 53.050 -0.054 0.000 0.870 71 N CB -0.750 37.814 38.487 0.127 0.000 1.124 71 N HN 0.274 nan 8.380 nan 0.000 0.505 72 c N 0.573 118.959 118.600 -0.356 0.000 2.365 72 c HA 0.610 5.181 4.570 0.001 0.000 0.349 72 c C -0.637 173.109 174.090 -0.573 0.000 1.191 72 c CA -0.363 55.809 56.329 -0.263 0.000 2.114 72 c CB -0.137 42.274 42.510 -0.166 0.000 2.367 72 c HN 0.445 nan 8.230 nan 0.000 0.530 73 Y N 0.510 120.731 120.300 -0.131 0.000 2.504 73 Y HA 0.468 5.018 4.550 0.001 0.000 0.344 73 Y C -0.119 175.683 175.900 -0.164 0.000 1.023 73 Y CA -0.599 57.415 58.100 -0.142 0.000 1.020 73 Y CB 1.201 39.566 38.460 -0.157 0.000 1.282 73 Y HN 0.571 nan 8.280 nan 0.000 0.454 74 Q N 2.130 121.911 119.800 -0.032 0.000 2.307 74 Q HA 0.425 4.766 4.340 0.001 0.000 0.262 74 Q C -0.584 175.365 176.000 -0.085 0.000 0.961 74 Q CA -0.833 54.932 55.803 -0.064 0.000 0.882 74 Q CB 1.246 29.938 28.738 -0.076 0.000 1.264 74 Q HN 0.813 nan 8.270 nan 0.000 0.446 75 S N 3.317 119.006 115.700 -0.018 0.000 2.549 75 S HA 0.001 4.472 4.470 0.001 0.000 0.286 75 S C 0.452 175.154 174.600 0.171 0.000 1.314 75 S CA -0.265 57.942 58.200 0.011 0.000 1.062 75 S CB 0.345 63.590 63.200 0.075 0.000 0.865 75 S HN 0.643 nan 8.310 nan 0.000 0.498 76 Y N 2.451 122.841 120.300 0.149 0.000 2.200 76 Y HA 0.072 4.622 4.550 0.001 0.000 0.290 76 Y C 2.085 178.150 175.900 0.276 0.000 1.137 76 Y CA 0.932 59.128 58.100 0.159 0.000 1.163 76 Y CB -0.792 37.723 38.460 0.092 0.000 0.988 76 Y HN 0.742 nan 8.280 nan 0.000 0.518 77 S N -0.438 115.463 115.700 0.334 0.000 2.672 77 S HA 0.354 4.825 4.470 0.001 0.000 0.276 77 S C 0.162 174.693 174.600 -0.114 0.000 1.207 77 S CA -0.506 57.771 58.200 0.129 0.000 1.002 77 S CB 0.455 63.709 63.200 0.089 0.000 0.998 77 S HN 0.347 nan 8.310 nan 0.000 0.542 78 T N 1.448 115.806 114.554 -0.327 0.000 2.899 78 T HA 0.580 4.930 4.350 0.001 0.000 0.295 78 T C -0.122 174.499 174.700 -0.132 0.000 1.033 78 T CA -0.512 61.345 62.100 -0.406 0.000 1.084 78 T CB 0.282 68.955 68.868 -0.325 0.000 0.979 78 T HN 0.580 nan 8.240 nan 0.000 0.532 79 M N 1.639 121.196 119.600 -0.072 0.000 2.572 79 M HA 0.375 4.856 4.480 0.001 0.000 0.299 79 M C 0.052 176.363 176.300 0.018 0.000 1.205 79 M CA -0.907 54.392 55.300 -0.001 0.000 0.876 79 M CB 2.634 35.255 32.600 0.035 0.000 1.728 79 M HN 0.742 nan 8.290 nan 0.000 0.458 80 S N 3.319 119.046 115.700 0.045 0.000 2.430 80 S HA 0.528 4.998 4.470 0.001 0.000 0.282 80 S C -0.551 174.098 174.600 0.082 0.000 1.186 80 S CA -0.555 57.693 58.200 0.080 0.000 1.060 80 S CB -0.472 62.794 63.200 0.109 0.000 0.966 80 S HN 0.548 nan 8.310 nan 0.000 0.501 81 I N 1.889 122.494 120.570 0.059 0.000 3.445 81 I HA 0.789 4.959 4.170 0.001 0.000 0.303 81 I C -0.763 175.367 176.117 0.021 0.000 1.129 81 I CA -0.928 60.343 61.300 -0.049 0.000 0.989 81 I CB 2.296 40.286 38.000 -0.017 0.000 1.314 81 I HN 0.323 nan 8.210 nan 0.000 0.488 82 T N 0.807 115.348 114.554 -0.022 0.000 3.071 82 T HA 0.312 4.663 4.350 0.001 0.000 0.311 82 T C -1.503 173.243 174.700 0.077 0.000 1.042 82 T CA -0.440 61.717 62.100 0.093 0.000 1.028 82 T CB 1.262 70.269 68.868 0.232 0.000 1.068 82 T HN 0.508 nan 8.240 nan 0.000 0.451 83 D N 2.119 122.559 120.400 0.067 0.000 2.317 83 D HA 0.350 4.991 4.640 0.001 0.000 0.234 83 D C -0.356 175.999 176.300 0.091 0.000 1.112 83 D CA -0.133 53.895 54.000 0.046 0.000 0.840 83 D CB 1.017 41.843 40.800 0.042 0.000 1.078 83 D HN 0.477 nan 8.370 nan 0.000 0.486 84 c N 3.036 121.679 118.600 0.071 0.000 2.295 84 c HA 0.584 5.154 4.570 0.001 0.000 0.331 84 c C 0.632 174.804 174.090 0.135 0.000 1.280 84 c CA -0.695 55.689 56.329 0.092 0.000 1.746 84 c CB 0.086 42.583 42.510 -0.023 0.000 2.328 84 c HN 0.528 nan 8.230 nan 0.000 0.521 85 R N 1.976 122.626 120.500 0.251 0.000 2.510 85 R HA 0.261 4.602 4.340 0.001 0.000 0.294 85 R C -0.572 175.895 176.300 0.278 0.000 1.056 85 R CA -0.253 55.992 56.100 0.242 0.000 0.918 85 R CB 0.896 31.274 30.300 0.130 0.000 1.187 85 R HN 0.885 nan 8.270 nan 0.000 0.437 86 E N 2.749 123.083 120.200 0.223 0.000 2.480 86 E HA -0.025 4.325 4.350 0.001 0.000 0.258 86 E C -0.225 176.334 176.600 -0.069 0.000 0.984 86 E CA 0.196 56.517 56.400 -0.132 0.000 0.930 86 E CB 0.667 30.251 29.700 -0.193 0.000 0.936 86 E HN 0.629 nan 8.360 nan 0.000 0.466 87 T N 1.191 115.682 114.554 -0.104 0.000 2.766 87 T HA 0.185 4.535 4.350 0.001 0.000 0.295 87 T C 1.292 175.964 174.700 -0.047 0.000 1.024 87 T CA -0.323 61.750 62.100 -0.045 0.000 1.018 87 T CB 1.351 70.197 68.868 -0.038 0.000 1.002 87 T HN 0.513 nan 8.240 nan 0.000 0.532 88 G N -0.087 108.699 108.800 -0.023 0.000 2.534 88 G HA2 -0.074 3.886 3.960 0.001 0.000 0.217 88 G HA3 -0.074 3.886 3.960 0.001 0.000 0.217 88 G C 1.547 176.433 174.900 -0.024 0.000 1.128 88 G CA 0.596 45.684 45.100 -0.019 0.000 0.784 88 G HN 0.928 nan 8.290 nan 0.000 0.542 89 S N -0.614 115.069 115.700 -0.029 0.000 2.517 89 S HA 0.242 4.713 4.470 0.001 0.000 0.214 89 S C 1.208 175.784 174.600 -0.040 0.000 0.991 89 S CA 0.386 58.570 58.200 -0.027 0.000 0.906 89 S CB 0.075 63.262 63.200 -0.021 0.000 0.789 89 S HN 0.181 nan 8.310 nan 0.000 0.513 90 S N 2.650 118.309 115.700 -0.068 0.000 2.575 90 S HA 0.190 4.661 4.470 0.001 0.000 0.295 90 S C -0.647 173.919 174.600 -0.056 0.000 1.267 90 S CA -0.005 58.137 58.200 -0.097 0.000 1.074 90 S CB -0.168 62.912 63.200 -0.199 0.000 0.829 90 S HN 0.282 nan 8.310 nan 0.000 0.497 91 K N 4.552 124.933 120.400 -0.032 0.000 2.507 91 K HA 0.162 4.483 4.320 0.001 0.000 0.252 91 K C -0.837 175.791 176.600 0.047 0.000 0.943 91 K CA -0.587 55.708 56.287 0.013 0.000 0.808 91 K CB 1.247 33.750 32.500 0.005 0.000 1.142 91 K HN 0.753 nan 8.250 nan 0.000 0.426 92 Y N 5.354 125.630 120.300 -0.040 0.000 2.597 92 Y HA -0.000 4.550 4.550 0.001 0.000 0.336 92 Y C -0.715 175.175 175.900 -0.016 0.000 1.216 92 Y CA -0.679 57.407 58.100 -0.024 0.000 1.463 92 Y CB 0.620 39.071 38.460 -0.014 0.000 1.303 92 Y HN 0.522 nan 8.280 nan 0.000 0.576 93 P HA -0.089 nan 4.420 nan 0.000 0.222 93 P C -0.641 176.505 177.300 -0.256 0.000 1.153 93 P CA 0.988 63.566 63.100 -0.869 0.000 0.798 93 P CB 0.091 31.356 31.700 -0.724 0.000 0.796 94 N N 0.493 119.105 118.700 -0.146 0.000 2.605 94 N HA 0.090 4.830 4.740 0.001 0.000 0.282 94 N C -0.314 175.177 175.510 -0.032 0.000 1.206 94 N CA -0.089 52.923 53.050 -0.063 0.000 1.074 94 N CB -0.639 37.814 38.487 -0.057 0.000 1.434 94 N HN 0.184 nan 8.380 nan 0.000 0.506 95 c N 1.633 120.235 118.600 0.004 0.000 2.576 95 c HA 0.581 5.151 4.570 0.001 0.000 0.401 95 c C 1.156 175.144 174.090 -0.170 0.000 1.314 95 c CA -1.137 55.141 56.329 -0.085 0.000 1.855 95 c CB -1.087 41.431 42.510 0.013 0.000 2.537 95 c HN 0.609 nan 8.230 nan 0.000 0.578 96 A N 3.303 125.932 122.820 -0.318 0.000 2.324 96 A HA 0.864 5.184 4.320 0.001 0.000 0.330 96 A C -1.185 176.145 177.584 -0.423 0.000 1.165 96 A CA -0.313 51.597 52.037 -0.212 0.000 0.813 96 A CB 0.560 19.494 19.000 -0.109 0.000 1.197 96 A HN 0.835 nan 8.150 nan 0.000 0.484 97 Y N -0.009 120.312 120.300 0.035 0.000 2.534 97 Y HA 0.458 5.009 4.550 0.001 0.000 0.345 97 Y C 0.058 175.989 175.900 0.051 0.000 1.031 97 Y CA -0.751 57.377 58.100 0.046 0.000 1.022 97 Y CB 2.273 40.768 38.460 0.058 0.000 1.292 97 Y HN 0.640 nan 8.280 nan 0.000 0.459 98 K N 2.062 122.595 120.400 0.221 0.000 2.292 98 K HA 0.337 4.657 4.320 0.001 0.000 0.270 98 K C -0.887 175.804 176.600 0.153 0.000 1.062 98 K CA -0.230 56.145 56.287 0.146 0.000 0.916 98 K CB 0.600 33.159 32.500 0.098 0.000 1.166 98 K HN 0.742 nan 8.250 nan 0.000 0.458 99 T N 3.157 117.800 114.554 0.148 0.000 2.817 99 T HA 0.075 4.425 4.350 0.001 0.000 0.295 99 T C -0.362 174.394 174.700 0.094 0.000 0.958 99 T CA 0.364 62.553 62.100 0.148 0.000 1.157 99 T CB 0.621 69.588 68.868 0.165 0.000 0.898 99 T HN 0.446 nan 8.240 nan 0.000 0.536 100 T N 4.799 119.404 114.554 0.086 0.000 2.930 100 T HA 0.279 4.630 4.350 0.001 0.000 0.313 100 T C 0.015 174.741 174.700 0.043 0.000 1.019 100 T CA -0.958 61.176 62.100 0.055 0.000 1.004 100 T CB 0.964 69.867 68.868 0.057 0.000 0.987 100 T HN 0.653 nan 8.240 nan 0.000 0.456 101 Q N 2.143 121.954 119.800 0.018 0.000 2.312 101 Q HA 0.845 5.186 4.340 0.001 0.000 0.236 101 Q C -0.489 175.525 176.000 0.024 0.000 0.965 101 Q CA -0.985 54.827 55.803 0.014 0.000 0.894 101 Q CB 1.361 30.084 28.738 -0.026 0.000 1.225 101 Q HN 0.654 nan 8.270 nan 0.000 0.478 102 A N 1.586 124.426 122.820 0.033 0.000 2.511 102 A HA 0.495 4.815 4.320 0.001 0.000 0.293 102 A C -1.665 175.936 177.584 0.029 0.000 1.098 102 A CA -0.967 51.087 52.037 0.029 0.000 0.643 102 A CB 1.426 20.447 19.000 0.035 0.000 1.302 102 A HN 0.783 nan 8.150 nan 0.000 0.446 103 N N 0.908 119.618 118.700 0.017 0.000 2.576 103 N HA 0.440 5.181 4.740 0.001 0.000 0.269 103 N C -1.411 174.089 175.510 -0.017 0.000 1.058 103 N CA -0.223 52.826 53.050 -0.001 0.000 0.860 103 N CB 1.566 40.046 38.487 -0.012 0.000 1.249 103 N HN 0.602 nan 8.380 nan 0.000 0.525 104 K N 0.375 120.766 120.400 -0.016 0.000 2.469 104 K HA 0.450 4.771 4.320 0.001 0.000 0.268 104 K C -0.788 175.783 176.600 -0.047 0.000 1.027 104 K CA -0.817 55.462 56.287 -0.012 0.000 0.893 104 K CB 1.889 34.432 32.500 0.072 0.000 1.460 104 K HN 0.316 nan 8.250 nan 0.000 0.449 105 H N 1.107 120.203 119.070 0.042 0.000 2.525 105 H HA 0.271 4.828 4.556 0.001 0.000 0.339 105 H C -0.039 175.294 175.328 0.009 0.000 1.109 105 H CA -0.283 55.783 56.048 0.030 0.000 1.352 105 H CB 0.897 30.673 29.762 0.024 0.000 1.461 105 H HN 0.480 nan 8.280 nan 0.000 0.533 106 I N 0.123 120.754 120.570 0.102 0.000 2.577 106 I HA 0.516 4.687 4.170 0.001 0.000 0.305 106 I C -0.510 175.523 176.117 -0.140 0.000 0.986 106 I CA -0.860 60.420 61.300 -0.033 0.000 1.189 106 I CB 1.481 39.501 38.000 0.033 0.000 1.355 106 I HN 0.334 nan 8.210 nan 0.000 0.476 107 I N 5.659 126.020 120.570 -0.348 0.000 2.447 107 I HA 0.509 4.679 4.170 0.001 0.000 0.287 107 I C -0.479 175.393 176.117 -0.408 0.000 1.023 107 I CA -0.836 60.296 61.300 -0.280 0.000 1.083 107 I CB 1.953 39.824 38.000 -0.214 0.000 1.245 107 I HN 0.601 nan 8.210 nan 0.000 0.434 108 V N 2.621 122.397 119.914 -0.230 0.000 3.102 108 V HA 0.948 5.069 4.120 0.001 0.000 0.312 108 V C -0.282 175.780 176.094 -0.054 0.000 1.135 108 V CA -0.799 61.390 62.300 -0.186 0.000 1.022 108 V CB 1.826 33.517 31.823 -0.219 0.000 1.056 108 V HN 0.721 nan 8.190 nan 0.000 0.436 109 A N 1.088 123.910 122.820 0.003 0.000 2.290 109 A HA 0.767 5.087 4.320 0.001 0.000 0.310 109 A C -0.170 177.351 177.584 -0.105 0.000 1.202 109 A CA -0.348 51.697 52.037 0.013 0.000 0.837 109 A CB 0.485 19.520 19.000 0.059 0.000 1.139 109 A HN 1.164 nan 8.150 nan 0.000 0.509 110 c N 1.705 120.219 118.600 -0.143 0.000 2.382 110 c HA 0.822 5.392 4.570 0.001 0.000 0.327 110 c C 0.296 174.137 174.090 -0.414 0.000 1.250 110 c CA -0.417 55.616 56.329 -0.493 0.000 1.707 110 c CB 0.516 42.388 42.510 -1.063 0.000 2.272 110 c HN 0.975 nan 8.230 nan 0.000 0.506 111 E N 0.158 120.171 120.200 -0.310 0.000 2.449 111 E HA 0.591 4.941 4.350 0.001 0.000 0.278 111 E C 0.001 176.662 176.600 0.101 0.000 0.992 111 E CA -0.118 56.292 56.400 0.017 0.000 0.807 111 E CB 2.249 31.964 29.700 0.025 0.000 1.350 111 E HN 1.185 nan 8.360 nan 0.000 0.462 112 G N 1.614 110.516 108.800 0.170 0.000 2.750 112 G HA2 -0.287 3.674 3.960 0.001 0.000 0.228 112 G HA3 -0.287 3.674 3.960 0.001 0.000 0.228 112 G C -0.608 174.381 174.900 0.149 0.000 1.367 112 G CA 0.024 45.198 45.100 0.123 0.000 0.871 112 G HN 0.623 nan 8.290 nan 0.000 0.560 113 N N 0.789 119.537 118.700 0.080 0.000 2.549 113 N HA 0.481 5.221 4.740 0.001 0.000 0.281 113 N C -1.979 173.557 175.510 0.042 0.000 1.084 113 N CA -1.071 52.014 53.050 0.059 0.000 0.862 113 N CB 1.391 39.894 38.487 0.028 0.000 1.333 113 N HN 0.716 nan 8.380 nan 0.000 0.523 114 P HA -0.021 nan 4.420 nan 0.000 0.269 114 P C -1.096 176.262 177.300 0.097 0.000 1.209 114 P CA 0.020 63.153 63.100 0.055 0.000 0.776 114 P CB 0.628 32.345 31.700 0.029 0.000 0.876 115 Y N 3.302 123.565 120.300 -0.062 0.000 2.613 115 Y HA 0.303 4.853 4.550 0.001 0.000 0.354 115 Y C 0.249 176.077 175.900 -0.121 0.000 1.063 115 Y CA -0.498 57.550 58.100 -0.087 0.000 1.384 115 Y CB -0.438 37.959 38.460 -0.104 0.000 1.199 115 Y HN 0.237 nan 8.280 nan 0.000 0.517 116 V N 3.761 123.543 119.914 -0.221 0.000 3.126 116 V HA 0.769 4.890 4.120 0.001 0.000 0.314 116 V C -2.926 172.923 176.094 -0.407 0.000 1.138 116 V CA -3.418 58.713 62.300 -0.281 0.000 1.034 116 V CB 2.013 33.748 31.823 -0.148 0.000 1.075 116 V HN 0.401 nan 8.190 nan 0.000 0.442 117 P HA 0.337 nan 4.420 nan 0.000 0.276 117 P C 0.385 177.315 177.300 -0.617 0.000 1.230 117 P CA 0.191 62.859 63.100 -0.719 0.000 0.776 117 P CB 1.129 32.085 31.700 -1.241 0.000 0.888 118 V N -0.370 119.355 119.914 -0.316 0.000 3.485 118 V HA 0.365 4.485 4.120 0.001 0.000 0.280 118 V C -0.007 176.225 176.094 0.230 0.000 1.495 118 V CA 0.332 62.626 62.300 -0.010 0.000 1.018 118 V CB -0.757 31.077 31.823 0.018 0.000 0.818 118 V HN 0.542 nan 8.190 nan 0.000 0.436 119 H N -0.144 118.971 119.070 0.076 0.000 2.947 119 H HA 0.584 5.140 4.556 0.001 0.000 0.354 119 H C -1.824 173.643 175.328 0.232 0.000 1.085 119 H CA -0.842 55.337 56.048 0.217 0.000 1.253 119 H CB 1.961 31.776 29.762 0.088 0.000 1.757 119 H HN 0.172 nan 8.280 nan 0.000 0.523 120 F N 4.907 124.556 119.950 -0.501 0.000 2.390 120 F HA 0.211 4.738 4.527 0.001 0.000 0.361 120 F C 0.439 175.843 175.800 -0.660 0.000 1.124 120 F CA -0.174 57.535 58.000 -0.484 0.000 1.149 120 F CB 0.837 39.271 39.000 -0.943 0.000 1.160 120 F HN 0.763 nan 8.300 nan 0.000 0.501 121 D N 3.561 123.633 120.400 -0.546 0.000 2.149 121 D HA 0.339 4.980 4.640 0.001 0.000 0.206 121 D C 0.143 176.335 176.300 -0.180 0.000 0.967 121 D CA 1.444 55.357 54.000 -0.146 0.000 0.848 121 D CB 0.411 41.200 40.800 -0.017 0.000 0.998 121 D HN 0.633 nan 8.370 nan 0.000 0.474 122 A N -1.384 121.143 122.820 -0.488 0.000 2.410 122 A HA 0.564 4.884 4.320 0.001 0.000 0.300 122 A C -1.501 175.935 177.584 -0.247 0.000 1.077 122 A CA -0.168 51.768 52.037 -0.169 0.000 0.610 122 A CB 0.450 19.419 19.000 -0.052 0.000 1.371 122 A HN 0.220 nan 8.150 nan 0.000 0.510 123 S N -0.875 114.845 115.700 0.034 0.000 2.540 123 S HA 0.838 5.308 4.470 0.001 0.000 0.275 123 S C -0.896 173.751 174.600 0.077 0.000 1.123 123 S CA -0.365 57.886 58.200 0.084 0.000 0.907 123 S CB 1.337 64.672 63.200 0.225 0.000 1.081 123 S HN 1.695 nan 8.310 nan 0.000 0.476 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.361 62.300 0.101 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556