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 1u3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNALRKQI LQKRMALSTI EKSHLDQKIN QKLVAFLTPK PCIKTIALYE DATA SEQUENCE PIKNEVTFVD FFFEFLKINQ IRAVYPKVIS DTEIIFIDQE TNTFEPNQID DATA SEQUENCE CFLIPLVGFN KDNYRLGFGK GYYDRYLMQL TRQQPKIGIA YSFQKGDFLA DATA SEQUENCE DPWDVQLDLI INDE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 D N 2.032 122.462 120.400 0.050 0.000 2.382 2 D HA 0.108 4.748 4.640 -0.001 0.000 0.245 2 D C 0.549 176.870 176.300 0.036 0.000 1.120 2 D CA 0.668 54.694 54.000 0.043 0.000 0.890 2 D CB 1.365 42.179 40.800 0.023 0.000 1.201 2 D HN 0.216 nan 8.370 nan 0.000 0.433 3 K N 2.479 122.892 120.400 0.021 0.000 1.969 3 K HA -0.217 4.103 4.320 -0.001 0.000 0.216 3 K C 1.390 177.934 176.600 -0.094 0.000 1.048 3 K CA 1.164 57.407 56.287 -0.075 0.000 0.948 3 K CB -0.209 32.257 32.500 -0.058 0.000 0.726 3 K HN 0.348 nan 8.250 nan 0.000 0.442 4 N N 0.220 118.895 118.700 -0.041 0.000 2.617 4 N HA -0.049 4.690 4.740 -0.001 0.000 0.198 4 N C 0.567 176.061 175.510 -0.026 0.000 1.317 4 N CA 0.469 53.498 53.050 -0.035 0.000 0.892 4 N CB 0.180 38.664 38.487 -0.004 0.000 1.041 4 N HN 0.259 nan 8.380 nan 0.000 0.450 5 A N -0.530 122.273 122.820 -0.028 0.000 1.909 5 A HA 0.186 4.505 4.320 -0.001 0.000 0.210 5 A C 1.893 179.463 177.584 -0.023 0.000 1.273 5 A CA 0.212 52.241 52.037 -0.013 0.000 0.654 5 A CB -0.357 18.643 19.000 0.001 0.000 0.945 5 A HN 0.306 nan 8.150 nan 0.000 0.471 6 L N -0.313 120.886 121.223 -0.041 0.000 2.362 6 L HA -0.059 4.281 4.340 -0.001 0.000 0.219 6 L C 2.492 179.315 176.870 -0.078 0.000 1.134 6 L CA 0.563 55.374 54.840 -0.049 0.000 0.807 6 L CB -0.348 41.675 42.059 -0.059 0.000 0.927 6 L HN 0.334 nan 8.230 nan 0.000 0.447 7 R N -0.200 120.239 120.500 -0.102 0.000 2.285 7 R HA -0.127 4.213 4.340 -0.001 0.000 0.213 7 R C 1.655 177.922 176.300 -0.056 0.000 1.068 7 R CA 0.821 56.851 56.100 -0.117 0.000 1.004 7 R CB 0.124 30.356 30.300 -0.113 0.000 0.873 7 R HN 0.250 nan 8.270 nan 0.000 0.467 8 K N -0.237 120.148 120.400 -0.025 0.000 2.267 8 K HA 0.093 4.412 4.320 -0.001 0.000 0.213 8 K C 1.793 178.400 176.600 0.012 0.000 1.060 8 K CA 0.520 56.809 56.287 0.003 0.000 0.935 8 K CB -0.218 32.286 32.500 0.007 0.000 1.096 8 K HN -0.055 nan 8.250 nan 0.000 0.468 9 Q N 0.351 120.156 119.800 0.009 0.000 2.268 9 Q HA -0.155 4.185 4.340 -0.001 0.000 0.210 9 Q C 1.724 177.750 176.000 0.044 0.000 0.988 9 Q CA 1.470 57.285 55.803 0.020 0.000 0.883 9 Q CB -0.196 28.552 28.738 0.016 0.000 0.911 9 Q HN 0.320 nan 8.270 nan 0.000 0.430 10 I N -0.907 119.689 120.570 0.043 0.000 2.729 10 I HA -0.114 4.055 4.170 -0.001 0.000 0.256 10 I C 1.697 177.880 176.117 0.110 0.000 1.115 10 I CA 0.048 61.404 61.300 0.095 0.000 1.446 10 I CB 0.016 38.044 38.000 0.046 0.000 1.176 10 I HN 0.149 nan 8.210 nan 0.000 0.446 11 L N 1.297 122.547 121.223 0.046 0.000 2.642 11 L HA -0.143 4.197 4.340 -0.001 0.000 0.236 11 L C 2.022 178.942 176.870 0.083 0.000 1.169 11 L CA 1.547 56.425 54.840 0.062 0.000 0.851 11 L CB -0.821 41.256 42.059 0.030 0.000 0.968 11 L HN 0.211 nan 8.230 nan 0.000 0.453 12 Q N -0.006 119.836 119.800 0.070 0.000 1.937 12 Q HA -0.131 4.208 4.340 -0.001 0.000 0.198 12 Q C 2.136 178.161 176.000 0.041 0.000 0.977 12 Q CA 1.865 57.696 55.803 0.047 0.000 0.836 12 Q CB -0.104 28.651 28.738 0.028 0.000 0.899 12 Q HN 0.433 nan 8.270 nan 0.000 0.437 13 K N 0.015 120.438 120.400 0.039 0.000 2.103 13 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 13 K C 2.313 178.904 176.600 -0.015 0.000 1.048 13 K CA 1.383 57.633 56.287 -0.060 0.000 0.930 13 K CB -0.208 32.194 32.500 -0.164 0.000 0.716 13 K HN 0.131 nan 8.250 nan 0.000 0.444 14 R N 0.462 121.111 120.500 0.248 0.000 2.062 14 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 14 R C 2.311 178.696 176.300 0.142 0.000 1.136 14 R CA 1.192 57.479 56.100 0.312 0.000 0.948 14 R CB 0.013 30.523 30.300 0.350 0.000 0.845 14 R HN 0.099 nan 8.270 nan 0.000 0.430 15 M N 0.033 119.702 119.600 0.115 0.000 2.213 15 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 15 M C 2.198 178.522 176.300 0.039 0.000 1.062 15 M CA 1.395 56.745 55.300 0.084 0.000 1.105 15 M CB -0.669 31.980 32.600 0.083 0.000 1.385 15 M HN 0.273 nan 8.290 nan 0.000 0.417 16 A N -0.011 122.814 122.820 0.008 0.000 2.066 16 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 16 A C 1.240 178.791 177.584 -0.055 0.000 1.157 16 A CA 0.010 52.031 52.037 -0.027 0.000 0.670 16 A CB -0.609 18.361 19.000 -0.050 0.000 0.804 16 A HN 0.399 nan 8.150 nan 0.000 0.453 17 L N 0.719 121.898 121.223 -0.074 0.000 2.640 17 L HA -0.080 4.259 4.340 -0.001 0.000 0.300 17 L C 1.212 178.045 176.870 -0.061 0.000 1.259 17 L CA -0.059 54.716 54.840 -0.108 0.000 0.879 17 L CB 0.170 42.156 42.059 -0.123 0.000 1.125 17 L HN 0.344 nan 8.230 nan 0.000 0.507 18 S N 1.096 116.757 115.700 -0.065 0.000 2.608 18 S HA 0.084 4.554 4.470 -0.001 0.000 0.261 18 S C 1.215 175.811 174.600 -0.006 0.000 1.314 18 S CA -0.178 58.002 58.200 -0.032 0.000 0.992 18 S CB 1.239 64.418 63.200 -0.035 0.000 0.935 18 S HN 0.695 nan 8.310 nan 0.000 0.564 19 T N 2.886 117.445 114.554 0.009 0.000 2.942 19 T HA 0.077 4.427 4.350 -0.001 0.000 0.265 19 T C 1.730 176.454 174.700 0.039 0.000 1.062 19 T CA 0.975 63.092 62.100 0.028 0.000 1.139 19 T CB -0.207 68.678 68.868 0.028 0.000 0.883 19 T HN 0.549 nan 8.240 nan 0.000 0.468 20 I N 0.765 121.353 120.570 0.030 0.000 2.277 20 I HA -0.045 4.124 4.170 -0.001 0.000 0.243 20 I C 2.721 178.874 176.117 0.061 0.000 1.094 20 I CA 1.019 62.345 61.300 0.043 0.000 1.393 20 I CB -0.233 37.779 38.000 0.020 0.000 1.078 20 I HN 0.169 nan 8.210 nan 0.000 0.417 21 E N 1.947 122.163 120.200 0.026 0.000 2.058 21 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 21 E C 2.081 178.719 176.600 0.062 0.000 0.997 21 E CA 1.822 58.239 56.400 0.027 0.000 0.801 21 E CB -0.171 29.505 29.700 -0.041 0.000 0.746 21 E HN 0.263 nan 8.360 nan 0.000 0.450 22 K N -0.011 120.401 120.400 0.021 0.000 2.009 22 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 22 K C 2.197 178.885 176.600 0.148 0.000 1.049 22 K CA 2.082 58.392 56.287 0.038 0.000 0.929 22 K CB -0.393 32.135 32.500 0.046 0.000 0.714 22 K HN 0.264 nan 8.250 nan 0.000 0.440 23 S N 0.255 116.033 115.700 0.130 0.000 2.399 23 S HA -0.231 4.238 4.470 -0.001 0.000 0.231 23 S C 2.114 176.802 174.600 0.147 0.000 1.022 23 S CA 1.247 59.527 58.200 0.134 0.000 0.983 23 S CB -0.769 62.500 63.200 0.116 0.000 0.803 23 S HN 0.485 nan 8.310 nan 0.000 0.480 24 H N 1.310 120.432 119.070 0.085 0.000 2.326 24 H HA 0.027 4.583 4.556 -0.001 0.000 0.301 24 H C 1.873 177.266 175.328 0.109 0.000 1.081 24 H CA 1.560 57.658 56.048 0.083 0.000 1.334 24 H CB -0.221 29.576 29.762 0.058 0.000 1.385 24 H HN 0.327 nan 8.280 nan 0.000 0.504 25 L N 1.363 122.661 121.223 0.126 0.000 2.093 25 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 25 L C 2.219 179.154 176.870 0.108 0.000 1.085 25 L CA 1.427 56.357 54.840 0.150 0.000 0.755 25 L CB -0.841 41.442 42.059 0.373 0.000 0.904 25 L HN 0.225 nan 8.230 nan 0.000 0.435 26 D N -0.990 119.499 120.400 0.149 0.000 2.149 26 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 26 D C 2.240 178.529 176.300 -0.019 0.000 0.990 26 D CA 0.787 54.803 54.000 0.026 0.000 0.839 26 D CB 0.044 40.872 40.800 0.047 0.000 0.948 26 D HN 0.349 nan 8.370 nan 0.000 0.460 27 Q N 0.450 120.266 119.800 0.026 0.000 2.046 27 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 27 Q C 2.126 178.163 176.000 0.062 0.000 0.975 27 Q CA 0.822 56.690 55.803 0.108 0.000 0.836 27 Q CB -0.169 28.610 28.738 0.068 0.000 0.896 27 Q HN 0.270 nan 8.270 nan 0.000 0.428 28 K N 0.778 121.137 120.400 -0.069 0.000 2.044 28 K HA -0.113 4.207 4.320 -0.001 0.000 0.210 28 K C 2.252 178.832 176.600 -0.034 0.000 1.049 28 K CA 1.042 57.290 56.287 -0.066 0.000 0.927 28 K CB -0.493 31.945 32.500 -0.104 0.000 0.713 28 K HN 0.261 nan 8.250 nan 0.000 0.443 29 I N 1.120 121.647 120.570 -0.071 0.000 2.179 29 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 29 I C 1.700 177.728 176.117 -0.149 0.000 1.088 29 I CA 1.287 62.505 61.300 -0.136 0.000 1.357 29 I CB -0.450 37.411 38.000 -0.232 0.000 1.051 29 I HN 0.154 nan 8.210 nan 0.000 0.409 30 N N 0.455 119.069 118.700 -0.143 0.000 2.289 30 N HA -0.193 4.547 4.740 -0.001 0.000 0.184 30 N C 1.821 177.382 175.510 0.084 0.000 1.016 30 N CA 0.957 53.895 53.050 -0.187 0.000 0.872 30 N CB -0.095 38.176 38.487 -0.361 0.000 0.973 30 N HN 0.396 nan 8.380 nan 0.000 0.433 31 Q N 0.207 120.134 119.800 0.212 0.000 2.119 31 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 31 Q C 1.596 177.636 176.000 0.066 0.000 0.972 31 Q CA 1.018 56.940 55.803 0.199 0.000 0.847 31 Q CB 0.070 28.861 28.738 0.088 0.000 0.903 31 Q HN 0.370 nan 8.270 nan 0.000 0.433 32 K N 0.150 120.559 120.400 0.015 0.000 2.057 32 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 32 K C 1.997 178.610 176.600 0.022 0.000 1.049 32 K CA 0.836 57.124 56.287 0.001 0.000 0.931 32 K CB -0.077 32.403 32.500 -0.034 0.000 0.714 32 K HN 0.042 nan 8.250 nan 0.000 0.440 33 L N 0.794 122.005 121.223 -0.021 0.000 1.990 33 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 33 L C 2.322 179.232 176.870 0.067 0.000 1.072 33 L CA 1.525 56.379 54.840 0.024 0.000 0.755 33 L CB -0.929 41.067 42.059 -0.106 0.000 0.889 33 L HN -0.037 nan 8.230 nan 0.000 0.432 34 V N -0.418 119.471 119.914 -0.042 0.000 2.392 34 V HA -0.324 3.796 4.120 -0.001 0.000 0.249 34 V C 2.667 178.569 176.094 -0.320 0.000 1.059 34 V CA 1.671 63.724 62.300 -0.412 0.000 1.051 34 V CB -1.240 30.407 31.823 -0.292 0.000 0.658 34 V HN 0.532 nan 8.190 nan 0.000 0.455 35 A N -0.594 122.167 122.820 -0.099 0.000 1.898 35 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 35 A C 2.103 179.681 177.584 -0.011 0.000 1.181 35 A CA 1.868 53.876 52.037 -0.048 0.000 0.620 35 A CB -0.676 18.324 19.000 -0.001 0.000 0.819 35 A HN 0.537 nan 8.150 nan 0.000 0.442 36 F N 0.387 120.293 119.950 -0.074 0.000 2.171 36 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 36 F C 1.677 177.472 175.800 -0.008 0.000 1.090 36 F CA 1.649 59.627 58.000 -0.037 0.000 1.293 36 F CB -0.094 38.887 39.000 -0.032 0.000 1.013 36 F HN 0.120 nan 8.300 nan 0.000 0.486 37 L N -1.003 120.222 121.223 0.003 0.000 2.446 37 L HA -0.050 4.289 4.340 -0.001 0.000 0.219 37 L C 2.149 179.076 176.870 0.096 0.000 1.116 37 L CA 0.682 55.547 54.840 0.042 0.000 0.844 37 L CB -0.858 41.389 42.059 0.313 0.000 0.970 37 L HN 0.049 nan 8.230 nan 0.000 0.457 38 T N 0.874 115.447 114.554 0.032 0.000 2.652 38 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 38 T C -0.475 174.253 174.700 0.047 0.000 1.039 38 T CA 1.571 63.749 62.100 0.130 0.000 1.153 38 T CB -0.974 67.918 68.868 0.039 0.000 0.863 38 T HN 0.297 nan 8.240 nan 0.000 0.428 39 P HA 0.158 nan 4.420 nan 0.000 0.255 39 P C -0.381 176.864 177.300 -0.091 0.000 1.301 39 P CA 0.543 63.602 63.100 -0.067 0.000 0.817 39 P CB -0.085 31.559 31.700 -0.092 0.000 1.259 40 K N 1.749 122.091 120.400 -0.097 0.000 2.682 40 K HA 0.226 4.546 4.320 -0.001 0.000 0.189 40 K C -1.790 174.788 176.600 -0.037 0.000 1.062 40 K CA -1.487 54.743 56.287 -0.095 0.000 0.997 40 K CB 1.244 33.641 32.500 -0.173 0.000 1.405 40 K HN 0.040 nan 8.250 nan 0.000 0.588 41 P HA -0.105 nan 4.420 nan 0.000 0.230 41 P C 0.513 177.797 177.300 -0.026 0.000 1.158 41 P CA 0.695 63.779 63.100 -0.026 0.000 0.769 41 P CB 0.118 31.802 31.700 -0.025 0.000 0.807 42 C N -0.379 118.909 119.300 -0.020 0.000 2.539 42 C HA 0.180 4.640 4.460 -0.001 0.000 0.268 42 C C 1.527 176.512 174.990 -0.008 0.000 1.395 42 C CA -0.318 58.692 59.018 -0.012 0.000 1.757 42 C CB -1.401 26.336 27.740 -0.005 0.000 1.851 42 C HN 0.153 nan 8.230 nan 0.000 0.545 43 I N 2.176 122.740 120.570 -0.010 0.000 2.311 43 I HA 0.047 4.216 4.170 -0.001 0.000 0.297 43 I C 0.905 176.999 176.117 -0.038 0.000 1.131 43 I CA 0.515 61.810 61.300 -0.009 0.000 1.289 43 I CB 0.307 38.319 38.000 0.021 0.000 1.446 43 I HN 0.331 nan 8.210 nan 0.000 0.524 44 K N 2.659 123.033 120.400 -0.045 0.000 2.370 44 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 44 K C 0.113 176.657 176.600 -0.094 0.000 1.070 44 K CA 0.468 56.718 56.287 -0.062 0.000 0.998 44 K CB 0.584 33.065 32.500 -0.032 0.000 0.911 44 K HN 0.419 nan 8.250 nan 0.000 0.533 45 T N 1.391 115.879 114.554 -0.110 0.000 2.847 45 T HA 0.444 4.794 4.350 -0.001 0.000 0.291 45 T C -1.117 173.420 174.700 -0.271 0.000 0.998 45 T CA -0.500 61.479 62.100 -0.203 0.000 0.967 45 T CB 1.522 70.288 68.868 -0.170 0.000 0.954 45 T HN 0.042 nan 8.240 nan 0.000 0.441 46 I N 2.544 122.917 120.570 -0.329 0.000 2.509 46 I HA 0.745 4.915 4.170 -0.001 0.000 0.293 46 I C -0.493 175.323 176.117 -0.501 0.000 1.020 46 I CA -1.084 59.993 61.300 -0.372 0.000 1.088 46 I CB 1.319 39.182 38.000 -0.228 0.000 1.267 46 I HN 0.712 nan 8.210 nan 0.000 0.430 47 A N 7.921 130.355 122.820 -0.643 0.000 2.301 47 A HA 0.715 5.035 4.320 -0.001 0.000 0.298 47 A C -0.667 176.700 177.584 -0.361 0.000 1.185 47 A CA -0.392 51.278 52.037 -0.611 0.000 0.830 47 A CB 0.532 18.897 19.000 -1.057 0.000 1.112 47 A HN 0.744 nan 8.150 nan 0.000 0.508 48 L N 0.821 121.796 121.223 -0.413 0.000 2.670 48 L HA 0.791 5.130 4.340 -0.001 0.000 0.251 48 L C -0.359 176.525 176.870 0.024 0.000 1.548 48 L CA -1.053 53.508 54.840 -0.466 0.000 1.643 48 L CB 0.902 42.363 42.059 -0.997 0.000 2.174 48 L HN 0.866 nan 8.230 nan 0.000 0.585 49 Y N -2.241 118.147 120.300 0.146 0.000 2.713 49 Y HA 0.460 5.009 4.550 -0.001 0.000 0.335 49 Y C -1.595 174.615 175.900 0.517 0.000 1.222 49 Y CA -1.366 56.973 58.100 0.399 0.000 1.061 49 Y CB 0.813 39.498 38.460 0.376 0.000 1.314 49 Y HN 0.363 nan 8.280 nan 0.000 0.453 50 E N 2.982 123.583 120.200 0.669 0.000 2.055 50 E HA 0.357 4.707 4.350 -0.001 0.000 0.274 50 E C -2.662 174.236 176.600 0.496 0.000 0.949 50 E CA -2.081 54.588 56.400 0.449 0.000 0.775 50 E CB 1.118 30.953 29.700 0.224 0.000 1.097 50 E HN 0.380 nan 8.360 nan 0.000 0.404 51 P HA -0.101 nan 4.420 nan 0.000 0.260 51 P C -0.385 177.066 177.300 0.251 0.000 1.172 51 P CA 0.705 64.050 63.100 0.408 0.000 0.760 51 P CB 0.643 32.500 31.700 0.260 0.000 0.773 52 I N 3.163 123.860 120.570 0.211 0.000 4.987 52 I HA 0.155 4.325 4.170 -0.001 0.000 0.240 52 I C 0.148 176.338 176.117 0.123 0.000 0.946 52 I CA -0.379 60.997 61.300 0.127 0.000 2.026 52 I CB 0.567 38.604 38.000 0.062 0.000 1.509 52 I HN 0.041 nan 8.210 nan 0.000 0.472 53 K N 2.669 123.153 120.400 0.140 0.000 3.000 53 K HA 0.150 4.470 4.320 -0.001 0.000 0.265 53 K C -0.338 176.374 176.600 0.186 0.000 1.260 53 K CA 0.258 56.641 56.287 0.160 0.000 1.209 53 K CB -0.853 31.773 32.500 0.209 0.000 1.484 53 K HN 0.429 nan 8.250 nan 0.000 0.283 54 N N 1.562 120.365 118.700 0.171 0.000 2.815 54 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 54 N C -0.944 174.725 175.510 0.265 0.000 1.114 54 N CA 0.217 53.382 53.050 0.192 0.000 0.717 54 N CB -0.277 38.309 38.487 0.165 0.000 1.074 54 N HN 0.535 nan 8.380 nan 0.000 0.555 55 E N -0.108 120.232 120.200 0.234 0.000 2.371 55 E HA 0.281 4.631 4.350 -0.001 0.000 0.257 55 E C 0.417 177.105 176.600 0.146 0.000 1.134 55 E CA -0.616 55.901 56.400 0.195 0.000 0.919 55 E CB 1.160 30.954 29.700 0.158 0.000 1.025 55 E HN 0.001 nan 8.360 nan 0.000 0.438 56 V N 2.038 121.880 119.914 -0.120 0.000 2.814 56 V HA -0.069 4.050 4.120 -0.001 0.000 0.307 56 V C 0.271 176.198 176.094 -0.277 0.000 1.089 56 V CA 0.764 62.835 62.300 -0.381 0.000 1.212 56 V CB 0.557 31.965 31.823 -0.692 0.000 0.912 56 V HN 0.667 nan 8.190 nan 0.000 0.497 57 T N 5.434 119.829 114.554 -0.265 0.000 2.895 57 T HA 0.564 4.914 4.350 -0.001 0.000 0.283 57 T C -0.502 173.921 174.700 -0.461 0.000 1.014 57 T CA -0.169 61.781 62.100 -0.250 0.000 1.037 57 T CB 0.875 69.734 68.868 -0.016 0.000 1.006 57 T HN 0.289 nan 8.240 nan 0.000 0.468 58 F N 1.864 121.716 119.950 -0.164 0.000 2.390 58 F HA 0.437 4.964 4.527 -0.000 0.000 0.361 58 F C 0.689 176.493 175.800 0.008 0.000 1.124 58 F CA -0.604 57.214 58.000 -0.302 0.000 1.149 58 F CB 0.680 39.435 39.000 -0.408 0.000 1.160 58 F HN 0.230 nan 8.300 nan 0.000 0.501 59 V N 4.514 124.421 119.914 -0.013 0.000 3.214 59 V HA 0.035 4.155 4.120 -0.001 0.000 0.306 59 V C 1.089 177.284 176.094 0.167 0.000 1.078 59 V CA -0.204 62.122 62.300 0.044 0.000 1.077 59 V CB 1.146 32.896 31.823 -0.122 0.000 1.121 59 V HN 0.892 nan 8.190 nan 0.000 0.468 60 D N 2.626 123.150 120.400 0.208 0.000 2.116 60 D HA -0.288 4.351 4.640 -0.001 0.000 0.193 60 D C 1.610 178.060 176.300 0.250 0.000 0.998 60 D CA 2.475 56.638 54.000 0.271 0.000 0.836 60 D CB -0.578 40.355 40.800 0.220 0.000 0.951 60 D HN 0.718 nan 8.370 nan 0.000 0.449 61 F N -0.443 119.641 119.950 0.224 0.000 2.604 61 F HA 0.124 4.651 4.527 -0.001 0.000 0.298 61 F C 1.976 177.909 175.800 0.221 0.000 1.131 61 F CA -0.227 57.884 58.000 0.185 0.000 1.457 61 F CB -0.757 38.322 39.000 0.131 0.000 1.095 61 F HN -0.053 nan 8.300 nan 0.000 0.574 62 F N 0.670 120.361 119.950 -0.431 0.000 2.118 62 F HA 0.055 4.581 4.527 -0.000 0.000 0.293 62 F C 1.804 177.543 175.800 -0.102 0.000 1.102 62 F CA 0.985 58.786 58.000 -0.331 0.000 1.247 62 F CB -0.955 37.715 39.000 -0.551 0.000 1.017 62 F HN -0.062 nan 8.300 nan 0.000 0.475 63 F N 0.954 120.837 119.950 -0.112 0.000 2.269 63 F HA -0.145 4.382 4.527 -0.001 0.000 0.301 63 F C 2.410 178.129 175.800 -0.136 0.000 1.082 63 F CA 1.415 59.296 58.000 -0.198 0.000 1.360 63 F CB -0.482 38.505 39.000 -0.022 0.000 1.041 63 F HN 0.112 nan 8.300 nan 0.000 0.512 64 E N 0.302 120.589 120.200 0.145 0.000 2.107 64 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 64 E C 1.955 178.590 176.600 0.059 0.000 0.982 64 E CA 1.004 57.472 56.400 0.113 0.000 0.809 64 E CB -0.586 29.215 29.700 0.168 0.000 0.756 64 E HN 0.362 nan 8.360 nan 0.000 0.459 65 F N 0.825 120.733 119.950 -0.071 0.000 2.102 65 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 65 F C 1.693 177.391 175.800 -0.171 0.000 1.105 65 F CA 1.530 59.474 58.000 -0.094 0.000 1.239 65 F CB -0.260 38.686 39.000 -0.090 0.000 0.991 65 F HN 0.047 nan 8.300 nan 0.000 0.474 66 L N 0.357 121.370 121.223 -0.350 0.000 2.046 66 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 66 L C 2.626 179.316 176.870 -0.301 0.000 1.077 66 L CA 1.920 56.510 54.840 -0.418 0.000 0.747 66 L CB -0.916 40.902 42.059 -0.402 0.000 0.896 66 L HN 0.157 nan 8.230 nan 0.000 0.432 67 K N 0.950 121.243 120.400 -0.179 0.000 2.026 67 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 67 K C 2.151 178.666 176.600 -0.140 0.000 1.048 67 K CA 1.596 57.814 56.287 -0.115 0.000 0.929 67 K CB -0.129 32.344 32.500 -0.044 0.000 0.713 67 K HN 0.238 nan 8.250 nan 0.000 0.439 68 I N 1.000 121.473 120.570 -0.163 0.000 2.676 68 I HA -0.188 3.982 4.170 -0.001 0.000 0.259 68 I C 0.285 176.273 176.117 -0.215 0.000 1.194 68 I CA 1.198 62.406 61.300 -0.152 0.000 1.473 68 I CB 0.026 37.961 38.000 -0.108 0.000 1.096 68 I HN 0.251 nan 8.210 nan 0.000 0.443 69 N N 1.164 119.656 118.700 -0.346 0.000 2.235 69 N HA 0.085 4.824 4.740 -0.001 0.000 0.209 69 N C -0.410 174.954 175.510 -0.243 0.000 1.122 69 N CA -0.061 52.782 53.050 -0.345 0.000 0.845 69 N CB 0.376 38.512 38.487 -0.585 0.000 1.004 69 N HN 0.178 nan 8.380 nan 0.000 0.499 70 Q N -0.043 119.639 119.800 -0.196 0.000 2.453 70 Q HA -0.195 4.144 4.340 -0.001 0.000 0.294 70 Q C -0.818 175.097 176.000 -0.142 0.000 1.295 70 Q CA 0.578 56.298 55.803 -0.138 0.000 0.853 70 Q CB -1.838 26.841 28.738 -0.099 0.000 1.193 70 Q HN 0.528 nan 8.270 nan 0.000 0.461 71 I N 0.982 121.439 120.570 -0.188 0.000 2.304 71 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 71 I C 0.753 176.768 176.117 -0.170 0.000 1.018 71 I CA -0.469 60.724 61.300 -0.178 0.000 1.260 71 I CB 1.019 38.891 38.000 -0.213 0.000 1.390 71 I HN 0.129 nan 8.210 nan 0.000 0.475 72 R N 5.482 125.886 120.500 -0.159 0.000 2.389 72 R HA 0.569 4.908 4.340 -0.001 0.000 0.295 72 R C -0.495 175.654 176.300 -0.252 0.000 1.075 72 R CA -0.318 55.674 56.100 -0.179 0.000 1.005 72 R CB 0.949 31.138 30.300 -0.184 0.000 0.987 72 R HN 0.754 nan 8.270 nan 0.000 0.452 73 A N 4.414 127.107 122.820 -0.211 0.000 2.301 73 A HA 0.514 4.833 4.320 -0.001 0.000 0.312 73 A C -0.518 176.887 177.584 -0.299 0.000 1.182 73 A CA -0.674 51.194 52.037 -0.281 0.000 0.826 73 A CB 1.178 20.082 19.000 -0.160 0.000 1.134 73 A HN 0.624 nan 8.150 nan 0.000 0.501 74 V N -0.268 119.383 119.914 -0.437 0.000 2.914 74 V HA 0.875 4.994 4.120 -0.001 0.000 0.314 74 V C -1.201 174.764 176.094 -0.215 0.000 1.084 74 V CA -0.947 61.215 62.300 -0.230 0.000 0.963 74 V CB 1.179 32.834 31.823 -0.280 0.000 1.025 74 V HN 0.752 nan 8.190 nan 0.000 0.432 75 Y N 1.872 122.257 120.300 0.142 0.000 2.570 75 Y HA 0.779 5.329 4.550 -0.001 0.000 0.345 75 Y C -2.571 173.295 175.900 -0.056 0.000 1.014 75 Y CA -2.630 55.560 58.100 0.150 0.000 1.063 75 Y CB 2.512 41.002 38.460 0.051 0.000 1.272 75 Y HN 0.497 nan 8.280 nan 0.000 0.477 76 P HA 0.258 nan 4.420 nan 0.000 0.282 76 P C -1.234 175.839 177.300 -0.378 0.000 1.249 76 P CA -0.499 62.139 63.100 -0.769 0.000 0.806 76 P CB 1.365 32.590 31.700 -0.791 0.000 0.984 77 K N 1.327 121.470 120.400 -0.428 0.000 2.535 77 K HA 0.320 4.639 4.320 -0.001 0.000 0.250 77 K C -1.031 175.383 176.600 -0.311 0.000 0.948 77 K CA -0.994 55.132 56.287 -0.270 0.000 0.796 77 K CB 2.447 34.851 32.500 -0.159 0.000 1.216 77 K HN 0.231 nan 8.250 nan 0.000 0.432 78 V N 4.895 124.624 119.914 -0.308 0.000 2.583 78 V HA 0.280 4.400 4.120 -0.001 0.000 0.287 78 V C 0.860 176.857 176.094 -0.162 0.000 1.051 78 V CA 0.127 62.227 62.300 -0.333 0.000 1.010 78 V CB 0.434 32.014 31.823 -0.405 0.000 0.988 78 V HN 0.749 nan 8.190 nan 0.000 0.478 79 I N 4.316 124.827 120.570 -0.099 0.000 3.883 79 I HA 0.174 4.344 4.170 -0.001 0.000 0.305 79 I C 0.896 177.017 176.117 0.005 0.000 1.247 79 I CA 0.582 61.862 61.300 -0.033 0.000 1.350 79 I CB 0.716 38.711 38.000 -0.009 0.000 1.194 79 I HN 0.763 nan 8.210 nan 0.000 0.441 80 S N -0.433 115.294 115.700 0.044 0.000 2.851 80 S HA 0.235 4.704 4.470 -0.001 0.000 0.313 80 S C -0.274 174.423 174.600 0.162 0.000 1.163 80 S CA -0.483 57.764 58.200 0.078 0.000 0.850 80 S CB 1.229 64.472 63.200 0.071 0.000 1.245 80 S HN 0.152 nan 8.310 nan 0.000 0.558 81 D N -0.075 120.403 120.400 0.130 0.000 2.349 81 D HA 0.102 4.742 4.640 -0.001 0.000 0.224 81 D C 1.251 177.600 176.300 0.083 0.000 1.029 81 D CA 0.892 54.975 54.000 0.139 0.000 0.879 81 D CB -0.253 40.572 40.800 0.041 0.000 0.906 81 D HN 0.680 nan 8.370 nan 0.000 0.528 82 T N -4.472 110.184 114.554 0.169 0.000 3.046 82 T HA 0.187 4.536 4.350 -0.001 0.000 0.270 82 T C 0.372 175.239 174.700 0.278 0.000 0.920 82 T CA -0.457 61.684 62.100 0.069 0.000 0.874 82 T CB 0.226 69.089 68.868 -0.008 0.000 1.214 82 T HN 0.004 nan 8.240 nan 0.000 0.536 83 E N 0.479 120.864 120.200 0.309 0.000 2.221 83 E HA 0.787 5.136 4.350 -0.001 0.000 0.268 83 E C -1.457 175.193 176.600 0.084 0.000 0.933 83 E CA -0.831 55.702 56.400 0.222 0.000 0.809 83 E CB 2.667 32.444 29.700 0.128 0.000 1.190 83 E HN 0.262 nan 8.360 nan 0.000 0.406 84 I N 2.822 123.414 120.570 0.037 0.000 2.722 84 I HA 0.426 4.595 4.170 -0.001 0.000 0.295 84 I C -1.113 174.935 176.117 -0.115 0.000 1.161 84 I CA -0.720 60.445 61.300 -0.225 0.000 1.032 84 I CB 1.511 39.215 38.000 -0.494 0.000 1.244 84 I HN 0.528 nan 8.210 nan 0.000 0.421 85 I N 1.105 121.534 120.570 -0.236 0.000 3.206 85 I HA 0.624 4.793 4.170 -0.001 0.000 0.313 85 I C -1.700 174.212 176.117 -0.341 0.000 1.103 85 I CA -0.719 60.552 61.300 -0.048 0.000 0.985 85 I CB 2.301 40.347 38.000 0.076 0.000 1.240 85 I HN 0.268 nan 8.210 nan 0.000 0.464 86 F N 2.662 122.646 119.950 0.058 0.000 2.532 86 F HA 0.718 5.244 4.527 -0.001 0.000 0.321 86 F C -0.351 175.528 175.800 0.132 0.000 1.089 86 F CA -0.661 57.366 58.000 0.045 0.000 0.926 86 F CB 2.066 41.072 39.000 0.011 0.000 1.168 86 F HN 0.408 nan 8.300 nan 0.000 0.459 87 I N -0.951 119.773 120.570 0.257 0.000 3.074 87 I HA 0.659 4.828 4.170 -0.001 0.000 0.310 87 I C -0.907 175.324 176.117 0.190 0.000 1.153 87 I CA -1.125 60.322 61.300 0.246 0.000 0.993 87 I CB 1.365 39.458 38.000 0.156 0.000 1.237 87 I HN 0.444 nan 8.210 nan 0.000 0.443 88 D N 2.106 122.612 120.400 0.177 0.000 2.529 88 D HA 0.206 4.846 4.640 -0.001 0.000 0.273 88 D C 0.912 177.278 176.300 0.110 0.000 1.197 88 D CA -0.206 53.849 54.000 0.092 0.000 1.070 88 D CB 0.264 41.098 40.800 0.056 0.000 1.134 88 D HN 0.789 nan 8.370 nan 0.000 0.590 89 Q N -0.552 119.295 119.800 0.078 0.000 2.135 89 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 89 Q C 0.464 176.480 176.000 0.026 0.000 0.981 89 Q CA 1.480 57.300 55.803 0.029 0.000 0.856 89 Q CB -0.556 28.186 28.738 0.008 0.000 0.902 89 Q HN 0.457 nan 8.270 nan 0.000 0.425 90 E N 1.278 121.511 120.200 0.054 0.000 2.321 90 E HA -0.004 4.346 4.350 -0.001 0.000 0.189 90 E C 0.103 176.741 176.600 0.062 0.000 1.125 90 E CA 0.867 57.297 56.400 0.049 0.000 1.005 90 E CB -0.221 29.513 29.700 0.057 0.000 1.140 90 E HN 0.596 nan 8.360 nan 0.000 0.457 91 T N -3.243 111.350 114.554 0.066 0.000 7.714 91 T HA -0.309 4.041 4.350 -0.001 0.000 0.312 91 T C 0.236 174.998 174.700 0.105 0.000 1.937 91 T CA 0.742 62.884 62.100 0.069 0.000 2.886 91 T CB -2.137 66.753 68.868 0.035 0.000 2.426 91 T HN 0.267 nan 8.240 nan 0.000 1.226 92 N N 2.211 121.002 118.700 0.151 0.000 2.475 92 N HA 0.236 4.976 4.740 -0.001 0.000 0.267 92 N C 0.055 175.728 175.510 0.273 0.000 1.169 92 N CA 0.285 53.437 53.050 0.169 0.000 0.947 92 N CB 1.217 39.814 38.487 0.184 0.000 1.061 92 N HN 0.452 nan 8.380 nan 0.000 0.466 93 T N 3.045 117.699 114.554 0.167 0.000 2.832 93 T HA 0.289 4.638 4.350 -0.001 0.000 0.296 93 T C -0.082 174.732 174.700 0.189 0.000 0.968 93 T CA 0.080 62.311 62.100 0.219 0.000 1.107 93 T CB 0.039 68.985 68.868 0.131 0.000 0.916 93 T HN 0.153 nan 8.240 nan 0.000 0.517 94 F N 2.488 122.518 119.950 0.134 0.000 2.458 94 F HA 0.367 4.894 4.527 -0.001 0.000 0.336 94 F C 0.819 176.729 175.800 0.184 0.000 1.114 94 F CA -1.213 56.863 58.000 0.126 0.000 0.987 94 F CB 1.227 40.285 39.000 0.096 0.000 1.130 94 F HN 0.385 nan 8.300 nan 0.000 0.458 95 E N 4.097 124.436 120.200 0.233 0.000 2.374 95 E HA 0.147 4.497 4.350 -0.001 0.000 0.260 95 E C -1.670 175.109 176.600 0.299 0.000 1.101 95 E CA -1.877 54.660 56.400 0.228 0.000 0.907 95 E CB 0.243 30.011 29.700 0.112 0.000 1.014 95 E HN 0.275 nan 8.360 nan 0.000 0.427 96 P HA -0.171 nan 4.420 nan 0.000 0.217 96 P C 0.401 177.867 177.300 0.276 0.000 1.158 96 P CA 1.445 64.728 63.100 0.305 0.000 0.887 96 P CB 0.231 31.924 31.700 -0.012 0.000 0.792 97 N N -1.046 117.753 118.700 0.165 0.000 2.322 97 N HA 0.026 4.765 4.740 -0.001 0.000 0.216 97 N C 1.062 176.653 175.510 0.136 0.000 1.144 97 N CA 0.379 53.513 53.050 0.140 0.000 0.830 97 N CB 0.014 38.550 38.487 0.083 0.000 1.034 97 N HN 0.405 nan 8.380 nan 0.000 0.484 98 Q N -0.284 119.623 119.800 0.179 0.000 2.317 98 Q HA 0.300 4.639 4.340 -0.001 0.000 0.220 98 Q C 0.066 176.186 176.000 0.200 0.000 0.873 98 Q CA 0.215 56.136 55.803 0.197 0.000 0.936 98 Q CB 1.185 30.070 28.738 0.246 0.000 1.105 98 Q HN 0.318 nan 8.270 nan 0.000 0.520 99 I N 1.042 121.692 120.570 0.133 0.000 2.437 99 I HA 0.113 4.282 4.170 -0.001 0.000 0.298 99 I C 0.260 176.370 176.117 -0.011 0.000 0.984 99 I CA -0.359 60.895 61.300 -0.078 0.000 1.214 99 I CB 1.359 39.118 38.000 -0.401 0.000 1.365 99 I HN -0.050 nan 8.210 nan 0.000 0.469 100 D N 3.109 123.461 120.400 -0.080 0.000 2.389 100 D HA 0.119 4.759 4.640 -0.001 0.000 0.206 100 D C -0.063 176.266 176.300 0.048 0.000 1.055 100 D CA 0.569 54.579 54.000 0.017 0.000 0.856 100 D CB 0.846 41.649 40.800 0.005 0.000 0.957 100 D HN 0.420 nan 8.370 nan 0.000 0.509 101 C N 0.313 119.561 119.300 -0.086 0.000 3.171 101 C HA 0.596 5.056 4.460 -0.001 0.000 0.336 101 C C -2.067 172.800 174.990 -0.205 0.000 1.198 101 C CA -0.824 58.212 59.018 0.030 0.000 1.319 101 C CB 0.426 28.206 27.740 0.067 0.000 1.682 101 C HN -0.013 nan 8.230 nan 0.000 0.497 102 F N 4.800 124.726 119.950 -0.040 0.000 2.499 102 F HA 0.594 5.121 4.527 -0.001 0.000 0.333 102 F C -0.075 175.703 175.800 -0.037 0.000 1.138 102 F CA -0.665 57.302 58.000 -0.054 0.000 0.945 102 F CB 1.420 40.410 39.000 -0.018 0.000 1.181 102 F HN 0.324 nan 8.300 nan 0.000 0.435 103 L N 5.546 126.837 121.223 0.114 0.000 2.262 103 L HA 0.530 4.870 4.340 -0.001 0.000 0.288 103 L C -0.518 176.502 176.870 0.250 0.000 1.035 103 L CA -0.398 54.514 54.840 0.120 0.000 0.820 103 L CB 0.836 42.964 42.059 0.114 0.000 1.204 103 L HN 0.518 nan 8.230 nan 0.000 0.424 104 I N 5.763 126.388 120.570 0.092 0.000 2.336 104 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 104 I C -2.002 173.983 176.117 -0.219 0.000 0.991 104 I CA -1.991 59.238 61.300 -0.117 0.000 1.227 104 I CB 1.824 39.624 38.000 -0.334 0.000 1.366 104 I HN 0.352 nan 8.210 nan 0.000 0.466 105 P HA 0.381 nan 4.420 nan 0.000 0.277 105 P C -1.269 175.806 177.300 -0.375 0.000 1.240 105 P CA -0.273 62.427 63.100 -0.667 0.000 0.798 105 P CB 1.501 32.462 31.700 -1.231 0.000 0.979 106 L N 0.097 121.157 121.223 -0.272 0.000 2.630 106 L HA 0.539 4.878 4.340 -0.001 0.000 0.258 106 L C 0.267 177.020 176.870 -0.194 0.000 1.072 106 L CA -0.771 53.949 54.840 -0.199 0.000 0.885 106 L CB 0.400 42.370 42.059 -0.148 0.000 1.502 106 L HN 0.059 nan 8.230 nan 0.000 0.406 107 V N -0.850 118.926 119.914 -0.231 0.000 3.570 107 V HA 0.753 4.872 4.120 -0.001 0.000 0.257 107 V C 0.799 176.814 176.094 -0.132 0.000 1.272 107 V CA 0.733 62.882 62.300 -0.251 0.000 1.079 107 V CB 0.496 32.053 31.823 -0.442 0.000 0.829 107 V HN 1.151 nan 8.190 nan 0.000 0.454 108 G N 0.532 109.286 108.800 -0.078 0.000 2.632 108 G HA2 0.568 4.528 3.960 -0.001 0.000 0.292 108 G HA3 0.568 4.528 3.960 -0.001 0.000 0.292 108 G C -1.773 173.278 174.900 0.251 0.000 1.465 108 G CA -0.461 44.660 45.100 0.035 0.000 0.824 108 G HN 0.181 nan 8.290 nan 0.000 0.509 109 F N 0.113 120.157 119.950 0.156 0.000 2.619 109 F HA 0.786 5.313 4.527 -0.000 0.000 0.308 109 F C -0.600 175.344 175.800 0.240 0.000 1.097 109 F CA -1.687 56.464 58.000 0.252 0.000 0.953 109 F CB 1.233 40.272 39.000 0.064 0.000 1.287 109 F HN 0.675 nan 8.300 nan 0.000 0.446 110 N N 1.071 119.838 118.700 0.111 0.000 2.643 110 N HA 0.310 5.050 4.740 -0.001 0.000 0.305 110 N C 0.393 175.864 175.510 -0.064 0.000 1.283 110 N CA -0.471 52.468 53.050 -0.185 0.000 0.946 110 N CB 0.623 38.806 38.487 -0.508 0.000 1.149 110 N HN 0.797 nan 8.380 nan 0.000 0.600 111 K N -1.838 118.504 120.400 -0.097 0.000 2.360 111 K HA -0.045 4.275 4.320 -0.001 0.000 0.201 111 K C -0.486 176.126 176.600 0.020 0.000 1.046 111 K CA 1.563 57.835 56.287 -0.025 0.000 0.945 111 K CB -0.271 32.201 32.500 -0.047 0.000 0.750 111 K HN 0.504 nan 8.250 nan 0.000 0.464 112 D N 0.462 120.886 120.400 0.040 0.000 2.424 112 D HA 0.106 4.746 4.640 -0.001 0.000 0.220 112 D C -0.496 175.781 176.300 -0.039 0.000 1.150 112 D CA -0.200 53.839 54.000 0.064 0.000 0.831 112 D CB 0.424 41.341 40.800 0.195 0.000 0.981 112 D HN 0.166 nan 8.370 nan 0.000 0.500 113 N N -0.526 118.186 118.700 0.019 0.000 2.878 113 N HA -0.212 4.528 4.740 -0.001 0.000 0.247 113 N C -0.930 174.519 175.510 -0.102 0.000 1.021 113 N CA 0.583 53.617 53.050 -0.027 0.000 0.873 113 N CB -1.550 36.859 38.487 -0.129 0.000 1.128 113 N HN 0.349 nan 8.380 nan 0.000 0.571 114 Y N 1.196 121.531 120.300 0.059 0.000 2.326 114 Y HA 0.279 4.828 4.550 -0.001 0.000 0.333 114 Y C 1.634 177.721 175.900 0.312 0.000 1.240 114 Y CA -0.182 57.986 58.100 0.114 0.000 1.365 114 Y CB 0.696 39.172 38.460 0.026 0.000 1.289 114 Y HN 0.071 nan 8.280 nan 0.000 0.548 115 R N 1.843 122.603 120.500 0.433 0.000 2.873 115 R HA 0.795 5.135 4.340 -0.001 0.000 0.264 115 R C -2.151 174.257 176.300 0.179 0.000 1.026 115 R CA -1.060 55.239 56.100 0.332 0.000 1.002 115 R CB 1.366 31.735 30.300 0.115 0.000 1.174 115 R HN 0.595 nan 8.270 nan 0.000 0.488 116 L N 1.378 122.555 121.223 -0.078 0.000 2.362 116 L HA 0.692 5.032 4.340 -0.001 0.000 0.275 116 L C -0.476 176.272 176.870 -0.203 0.000 0.998 116 L CA -0.060 54.595 54.840 -0.309 0.000 0.820 116 L CB 1.894 43.555 42.059 -0.663 0.000 1.270 116 L HN 0.933 nan 8.230 nan 0.000 0.415 117 G N 2.882 111.601 108.800 -0.136 0.000 3.008 117 G HA2 0.270 4.229 3.960 -0.001 0.000 0.181 117 G HA3 0.270 4.229 3.960 -0.001 0.000 0.181 117 G C -0.155 174.620 174.900 -0.208 0.000 1.309 117 G CA -0.318 44.713 45.100 -0.116 0.000 1.009 117 G HN 0.491 nan 8.290 nan 0.000 0.584 118 F N 0.605 120.585 119.950 0.050 0.000 2.797 118 F HA 0.308 4.834 4.527 -0.001 0.000 0.302 118 F C 2.026 177.842 175.800 0.025 0.000 1.130 118 F CA 0.977 59.001 58.000 0.040 0.000 1.387 118 F CB 0.850 39.889 39.000 0.065 0.000 1.107 118 F HN 0.714 nan 8.300 nan 0.000 0.577 119 G N -0.290 108.594 108.800 0.140 0.000 2.313 119 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.215 119 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.215 119 G C 1.348 176.254 174.900 0.010 0.000 1.023 119 G CA 0.184 45.329 45.100 0.076 0.000 0.626 119 G HN 0.213 nan 8.290 nan 0.000 0.503 120 K N 0.708 121.086 120.400 -0.038 0.000 2.211 120 K HA 0.371 4.690 4.320 -0.001 0.000 0.203 120 K C 1.912 178.323 176.600 -0.316 0.000 1.050 120 K CA 1.569 57.693 56.287 -0.271 0.000 0.945 120 K CB -0.476 31.682 32.500 -0.570 0.000 0.732 120 K HN 1.651 nan 8.250 nan 0.000 0.451 121 G N -0.236 108.494 108.800 -0.116 0.000 2.160 121 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.244 121 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.244 121 G C 0.562 175.477 174.900 0.025 0.000 1.022 121 G CA 0.431 45.533 45.100 0.004 0.000 0.741 121 G HN 0.329 nan 8.290 nan 0.000 0.508 122 Y N -1.226 119.144 120.300 0.117 0.000 2.128 122 Y HA -0.170 4.379 4.550 -0.001 0.000 0.284 122 Y C 2.751 178.690 175.900 0.064 0.000 1.154 122 Y CA 2.116 60.240 58.100 0.040 0.000 1.149 122 Y CB -0.328 38.089 38.460 -0.072 0.000 0.976 122 Y HN 0.444 nan 8.280 nan 0.000 0.505 123 Y N 0.024 120.520 120.300 0.327 0.000 2.200 123 Y HA -0.242 4.308 4.550 -0.001 0.000 0.290 123 Y C 2.219 178.267 175.900 0.247 0.000 1.137 123 Y CA 1.291 59.563 58.100 0.287 0.000 1.163 123 Y CB -0.383 38.211 38.460 0.224 0.000 0.988 123 Y HN 0.120 nan 8.280 nan 0.000 0.518 124 D N -0.151 120.469 120.400 0.366 0.000 2.123 124 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 124 D C 2.182 178.620 176.300 0.230 0.000 0.992 124 D CA 1.310 55.488 54.000 0.297 0.000 0.833 124 D CB -0.260 40.752 40.800 0.353 0.000 0.954 124 D HN 0.302 nan 8.370 nan 0.000 0.455 125 R N -0.831 119.788 120.500 0.198 0.000 2.066 125 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 125 R C 2.374 178.763 176.300 0.148 0.000 1.131 125 R CA 0.926 57.110 56.100 0.141 0.000 0.955 125 R CB -0.392 29.976 30.300 0.112 0.000 0.851 125 R HN 0.250 nan 8.270 nan 0.000 0.432 126 Y N 1.349 121.714 120.300 0.108 0.000 2.089 126 Y HA -0.186 4.363 4.550 -0.001 0.000 0.282 126 Y C 1.970 177.905 175.900 0.059 0.000 1.139 126 Y CA 1.598 59.759 58.100 0.102 0.000 1.123 126 Y CB -0.266 38.271 38.460 0.128 0.000 0.980 126 Y HN -0.032 nan 8.280 nan 0.000 0.493 127 L N 0.103 121.484 121.223 0.262 0.000 2.263 127 L HA -0.294 4.045 4.340 -0.001 0.000 0.216 127 L C 2.555 179.405 176.870 -0.034 0.000 1.111 127 L CA 1.536 56.411 54.840 0.058 0.000 0.773 127 L CB -0.538 41.576 42.059 0.092 0.000 0.906 127 L HN 0.445 nan 8.230 nan 0.000 0.439 128 M N -0.543 119.059 119.600 0.003 0.000 2.446 128 M HA -0.218 4.262 4.480 -0.001 0.000 0.263 128 M C 1.875 178.143 176.300 -0.054 0.000 1.066 128 M CA 1.534 56.832 55.300 -0.003 0.000 1.087 128 M CB 0.027 32.648 32.600 0.034 0.000 1.406 128 M HN 0.283 nan 8.290 nan 0.000 0.459 129 Q N 0.199 119.920 119.800 -0.132 0.000 2.451 129 Q HA 0.149 4.489 4.340 -0.001 0.000 0.206 129 Q C -0.103 175.831 176.000 -0.110 0.000 0.947 129 Q CA 0.004 55.718 55.803 -0.149 0.000 0.937 129 Q CB 0.076 28.650 28.738 -0.273 0.000 1.025 129 Q HN 0.496 nan 8.270 nan 0.000 0.511 130 L N 1.515 122.674 121.223 -0.106 0.000 2.462 130 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 130 L C 0.974 177.834 176.870 -0.018 0.000 1.166 130 L CA 0.334 55.140 54.840 -0.057 0.000 0.880 130 L CB 0.502 42.506 42.059 -0.091 0.000 1.142 130 L HN 0.162 nan 8.230 nan 0.000 0.473 131 T N -1.626 112.933 114.554 0.009 0.000 3.111 131 T HA 0.188 4.538 4.350 -0.001 0.000 0.284 131 T C 1.084 175.801 174.700 0.027 0.000 0.983 131 T CA -0.435 61.674 62.100 0.014 0.000 0.900 131 T CB 0.167 69.041 68.868 0.011 0.000 1.132 131 T HN 0.536 nan 8.240 nan 0.000 0.531 132 R N 0.790 121.316 120.500 0.043 0.000 2.507 132 R HA 0.290 4.630 4.340 -0.001 0.000 0.298 132 R C -0.033 176.298 176.300 0.052 0.000 0.999 132 R CA -0.247 55.883 56.100 0.050 0.000 1.082 132 R CB 0.122 30.461 30.300 0.065 0.000 1.246 132 R HN 0.164 nan 8.270 nan 0.000 0.553 133 Q N -0.139 119.688 119.800 0.044 0.000 2.494 133 Q HA -0.209 4.131 4.340 -0.001 0.000 0.266 133 Q C -0.961 175.080 176.000 0.068 0.000 1.053 133 Q CA 0.894 56.723 55.803 0.044 0.000 1.029 133 Q CB -1.840 26.920 28.738 0.038 0.000 1.423 133 Q HN 0.368 nan 8.270 nan 0.000 0.516 134 Q N 0.715 120.572 119.800 0.096 0.000 2.330 134 Q HA 0.266 4.606 4.340 -0.001 0.000 0.279 134 Q C -2.108 173.981 176.000 0.150 0.000 1.024 134 Q CA -0.997 54.898 55.803 0.154 0.000 0.900 134 Q CB 0.228 29.127 28.738 0.268 0.000 1.221 134 Q HN 0.074 nan 8.270 nan 0.000 0.396 135 P HA -0.052 nan 4.420 nan 0.000 0.264 135 P C -1.039 176.340 177.300 0.133 0.000 1.193 135 P CA 0.222 63.410 63.100 0.148 0.000 0.763 135 P CB 0.514 32.353 31.700 0.231 0.000 0.810 136 K N 3.938 124.365 120.400 0.047 0.000 2.404 136 K HA 0.430 4.750 4.320 -0.001 0.000 0.257 136 K C -0.384 176.185 176.600 -0.051 0.000 1.026 136 K CA -0.290 56.008 56.287 0.017 0.000 0.951 136 K CB 0.725 33.204 32.500 -0.036 0.000 1.203 136 K HN 0.428 nan 8.250 nan 0.000 0.446 137 I N 2.180 122.711 120.570 -0.064 0.000 2.355 137 I HA 0.220 4.390 4.170 -0.001 0.000 0.288 137 I C 0.699 176.712 176.117 -0.174 0.000 0.999 137 I CA -0.749 60.444 61.300 -0.179 0.000 1.163 137 I CB 1.717 39.534 38.000 -0.305 0.000 1.316 137 I HN 0.571 nan 8.210 nan 0.000 0.454 138 G N 7.263 115.926 108.800 -0.228 0.000 2.432 138 G HA2 0.486 4.445 3.960 -0.001 0.000 0.257 138 G HA3 0.486 4.445 3.960 -0.001 0.000 0.257 138 G C -0.322 174.397 174.900 -0.301 0.000 1.238 138 G CA -0.359 44.588 45.100 -0.256 0.000 0.838 138 G HN 0.388 nan 8.290 nan 0.000 0.547 139 I N 1.538 121.957 120.570 -0.253 0.000 2.330 139 I HA 0.637 4.806 4.170 -0.001 0.000 0.289 139 I C 0.411 176.307 176.117 -0.367 0.000 1.001 139 I CA -0.757 60.370 61.300 -0.288 0.000 1.193 139 I CB 0.554 38.458 38.000 -0.160 0.000 1.345 139 I HN 0.637 nan 8.210 nan 0.000 0.461 140 A N 6.077 128.628 122.820 -0.448 0.000 2.581 140 A HA 0.743 5.063 4.320 -0.001 0.000 0.290 140 A C -1.893 175.410 177.584 -0.468 0.000 1.119 140 A CA -0.573 51.189 52.037 -0.458 0.000 0.670 140 A CB 1.091 19.877 19.000 -0.356 0.000 1.280 140 A HN 0.463 nan 8.150 nan 0.000 0.425 141 Y N 0.402 120.527 120.300 -0.291 0.000 2.334 141 Y HA 0.372 4.921 4.550 -0.000 0.000 0.328 141 Y C 1.911 177.644 175.900 -0.278 0.000 1.130 141 Y CA 0.700 58.608 58.100 -0.318 0.000 1.163 141 Y CB 2.059 40.159 38.460 -0.600 0.000 1.207 141 Y HN 0.812 nan 8.280 nan 0.000 0.471 142 S N 2.766 118.537 115.700 0.119 0.000 2.407 142 S HA -0.275 4.195 4.470 -0.001 0.000 0.235 142 S C 1.589 176.294 174.600 0.176 0.000 1.036 142 S CA 2.103 60.412 58.200 0.182 0.000 1.013 142 S CB -0.553 62.770 63.200 0.204 0.000 0.820 142 S HN 0.669 nan 8.310 nan 0.000 0.476 143 F N 0.632 120.683 119.950 0.169 0.000 2.802 143 F HA 0.387 4.914 4.527 -0.000 0.000 0.300 143 F C 1.760 177.613 175.800 0.088 0.000 1.168 143 F CA -0.103 57.953 58.000 0.093 0.000 1.433 143 F CB -0.643 38.390 39.000 0.056 0.000 1.115 143 F HN 0.187 nan 8.300 nan 0.000 0.582 144 Q N 1.188 120.861 119.800 -0.212 0.000 2.365 144 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 144 Q C 0.558 176.464 176.000 -0.158 0.000 0.929 144 Q CA -0.065 55.678 55.803 -0.099 0.000 0.948 144 Q CB 0.147 28.845 28.738 -0.067 0.000 1.043 144 Q HN 0.453 nan 8.270 nan 0.000 0.505 145 K N 0.270 120.440 120.400 -0.384 0.000 2.355 145 K HA 0.306 4.625 4.320 -0.001 0.000 0.270 145 K C -0.323 176.059 176.600 -0.363 0.000 1.003 145 K CA 0.176 55.932 56.287 -0.884 0.000 0.957 145 K CB 0.556 32.686 32.500 -0.618 0.000 0.939 145 K HN 0.118 nan 8.250 nan 0.000 0.482 146 G N 1.529 110.154 108.800 -0.292 0.000 2.677 146 G HA2 0.156 4.116 3.960 -0.001 0.000 0.291 146 G HA3 0.156 4.116 3.960 -0.001 0.000 0.291 146 G C -1.774 173.121 174.900 -0.008 0.000 1.435 146 G CA -0.547 44.525 45.100 -0.046 0.000 0.826 146 G HN 0.590 nan 8.290 nan 0.000 0.491 147 D N 0.404 120.818 120.400 0.023 0.000 2.540 147 D HA 0.457 5.097 4.640 -0.001 0.000 0.251 147 D C -0.399 175.915 176.300 0.023 0.000 1.159 147 D CA -0.565 53.412 54.000 -0.037 0.000 0.974 147 D CB -0.237 40.538 40.800 -0.043 0.000 0.996 147 D HN 0.267 nan 8.370 nan 0.000 0.512 148 F N 0.163 120.069 119.950 -0.073 0.000 2.575 148 F HA 0.645 5.172 4.527 -0.001 0.000 0.330 148 F C -1.147 174.597 175.800 -0.093 0.000 1.056 148 F CA -1.393 56.563 58.000 -0.072 0.000 0.964 148 F CB 0.928 39.890 39.000 -0.063 0.000 1.258 148 F HN -0.168 nan 8.300 nan 0.000 0.484 149 L N 2.546 123.680 121.223 -0.148 0.000 2.309 149 L HA 0.688 5.028 4.340 -0.001 0.000 0.282 149 L C 0.202 176.920 176.870 -0.254 0.000 1.036 149 L CA -1.300 53.358 54.840 -0.303 0.000 0.806 149 L CB 1.679 43.621 42.059 -0.195 0.000 1.220 149 L HN 0.997 nan 8.230 nan 0.000 0.429 150 A N 2.688 125.209 122.820 -0.499 0.000 2.450 150 A HA 0.196 4.516 4.320 -0.001 0.000 0.255 150 A C -0.229 177.057 177.584 -0.495 0.000 1.096 150 A CA -0.441 51.284 52.037 -0.521 0.000 0.778 150 A CB -0.008 18.227 19.000 -1.275 0.000 1.031 150 A HN 0.686 nan 8.150 nan 0.000 0.494 151 D N 2.801 122.869 120.400 -0.552 0.000 2.358 151 D HA 0.215 4.855 4.640 -0.001 0.000 0.244 151 D C -1.476 174.370 176.300 -0.755 0.000 1.163 151 D CA -1.183 52.310 54.000 -0.844 0.000 0.945 151 D CB 0.723 40.515 40.800 -1.680 0.000 1.152 151 D HN 0.233 nan 8.370 nan 0.000 0.451 152 P HA -0.096 nan 4.420 nan 0.000 0.221 152 P C 0.843 178.109 177.300 -0.057 0.000 1.145 152 P CA 1.048 64.017 63.100 -0.218 0.000 0.795 152 P CB -0.013 31.655 31.700 -0.055 0.000 0.775 153 W N -1.739 119.585 121.300 0.040 0.000 3.290 153 W HA 0.322 4.981 4.660 -0.001 0.000 0.287 153 W C -0.776 175.798 176.519 0.093 0.000 1.288 153 W CA -0.543 56.836 57.345 0.058 0.000 1.725 153 W CB -1.026 28.461 29.460 0.044 0.000 1.103 153 W HN -0.264 nan 8.180 nan 0.000 0.670 154 D N 1.733 122.102 120.400 -0.053 0.000 2.312 154 D HA 0.138 4.778 4.640 -0.001 0.000 0.252 154 D C -0.053 176.395 176.300 0.247 0.000 1.150 154 D CA -0.155 53.927 54.000 0.137 0.000 0.870 154 D CB 2.232 43.078 40.800 0.076 0.000 1.153 154 D HN -0.200 nan 8.370 nan 0.000 0.457 155 V N 3.386 123.438 119.914 0.229 0.000 2.488 155 V HA 0.009 4.129 4.120 -0.001 0.000 0.277 155 V C 1.706 177.846 176.094 0.077 0.000 1.046 155 V CA -0.164 62.225 62.300 0.147 0.000 0.986 155 V CB 1.386 33.283 31.823 0.123 0.000 0.989 155 V HN 0.559 nan 8.190 nan 0.000 0.475 156 Q N 4.534 124.290 119.800 -0.073 0.000 2.226 156 Q HA -0.022 4.318 4.340 -0.001 0.000 0.204 156 Q C 0.081 175.882 176.000 -0.331 0.000 0.975 156 Q CA 0.704 56.230 55.803 -0.463 0.000 0.866 156 Q CB 0.063 28.446 28.738 -0.591 0.000 0.915 156 Q HN 0.683 nan 8.270 nan 0.000 0.440 157 L N 0.747 121.871 121.223 -0.165 0.000 0.616 157 L HA -0.218 4.122 4.340 -0.001 0.000 0.357 157 L C -0.261 176.525 176.870 -0.140 0.000 1.004 157 L CA 0.188 54.949 54.840 -0.133 0.000 1.223 157 L CB -0.416 41.563 42.059 -0.133 0.000 0.132 157 L HN 0.364 nan 8.230 nan 0.000 0.117 158 D N 1.571 121.912 120.400 -0.098 0.000 2.333 158 D HA 0.264 4.903 4.640 -0.001 0.000 0.208 158 D C 0.377 176.626 176.300 -0.084 0.000 0.984 158 D CA 0.897 54.852 54.000 -0.074 0.000 0.873 158 D CB 0.725 41.510 40.800 -0.025 0.000 0.935 158 D HN 0.298 nan 8.370 nan 0.000 0.521 159 L N -0.037 121.109 121.223 -0.129 0.000 2.789 159 L HA 0.266 4.606 4.340 -0.001 0.000 0.258 159 L C -2.279 174.450 176.870 -0.234 0.000 0.966 159 L CA -0.588 54.160 54.840 -0.153 0.000 0.916 159 L CB 2.036 44.008 42.059 -0.145 0.000 1.475 159 L HN -0.319 nan 8.230 nan 0.000 0.418 160 I N 4.914 125.322 120.570 -0.271 0.000 2.390 160 I HA 0.395 4.565 4.170 -0.001 0.000 0.283 160 I C -0.286 175.594 176.117 -0.395 0.000 1.016 160 I CA -0.248 60.784 61.300 -0.448 0.000 1.151 160 I CB 1.266 38.799 38.000 -0.778 0.000 1.293 160 I HN 0.517 nan 8.210 nan 0.000 0.458 161 I N 8.037 128.384 120.570 -0.371 0.000 2.352 161 I HA 0.207 4.377 4.170 -0.001 0.000 0.290 161 I C 0.271 176.203 176.117 -0.308 0.000 1.036 161 I CA -0.051 61.071 61.300 -0.297 0.000 1.336 161 I CB 0.522 38.345 38.000 -0.295 0.000 1.407 161 I HN 0.636 nan 8.210 nan 0.000 0.497 162 N N 4.053 122.620 118.700 -0.221 0.000 2.902 162 N HA 0.145 4.885 4.740 -0.001 0.000 0.268 162 N C -0.143 175.321 175.510 -0.076 0.000 1.450 162 N CA -0.690 52.255 53.050 -0.175 0.000 0.819 162 N CB 0.887 39.295 38.487 -0.132 0.000 1.540 162 N HN 0.510 nan 8.380 nan 0.000 0.545 163 D N -0.883 119.512 120.400 -0.009 0.000 2.178 163 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 163 D C -0.480 175.852 176.300 0.054 0.000 0.980 163 D CA 1.050 55.075 54.000 0.042 0.000 0.842 163 D CB -0.033 40.844 40.800 0.130 0.000 0.948 163 D HN 0.763 nan 8.370 nan 0.000 0.472 164 E N 0.000 120.240 120.200 0.067 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 164 E CA 0.000 56.442 56.400 0.069 0.000 0.976 164 E CB 0.000 29.725 29.700 0.042 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440