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 3jwm_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIYDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 174.985 175.328 -0.571 0.000 0.993 -2 H CA 0.000 55.880 56.048 -0.281 0.000 1.023 -2 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 -1 H N 0.967 119.761 119.070 -0.460 0.000 2.690 -1 H HA 0.230 4.761 4.556 -0.042 0.000 0.365 -1 H C 0.325 175.238 175.328 -0.692 0.000 1.142 -1 H CA 0.311 55.969 56.048 -0.650 0.000 1.417 -1 H CB 0.678 29.744 29.762 -1.161 0.000 1.446 -1 H HN 0.352 nan 8.280 nan 0.000 0.599 0 H N 2.503 121.479 119.070 -0.156 0.000 3.360 0 H HA 0.063 4.594 4.556 -0.043 0.000 0.262 0 H C 0.725 176.022 175.328 -0.052 0.000 1.149 0 H CA -0.094 55.874 56.048 -0.134 0.000 1.181 0 H CB 0.388 30.102 29.762 -0.080 0.000 1.564 0 H HN 0.684 nan 8.280 nan 0.000 0.565 1 M N 0.862 120.512 119.600 0.083 0.000 2.243 1 M HA 0.216 4.670 4.480 -0.043 0.000 0.341 1 M C 0.314 176.671 176.300 0.096 0.000 1.130 1 M CA -0.100 55.249 55.300 0.082 0.000 1.162 1 M CB 0.809 33.454 32.600 0.076 0.000 1.497 1 M HN -0.046 nan 8.290 nan 0.000 0.456 2 R N 2.190 122.724 120.500 0.056 0.000 2.370 2 R HA 0.425 4.739 4.340 -0.043 0.000 0.309 2 R C -1.372 174.956 176.300 0.046 0.000 1.059 2 R CA -0.349 55.781 56.100 0.051 0.000 0.981 2 R CB 0.397 30.701 30.300 0.007 0.000 0.972 2 R HN 0.699 nan 8.270 nan 0.000 0.437 3 V N 4.719 124.713 119.914 0.135 0.000 2.339 3 V HA 0.172 4.266 4.120 -0.043 0.000 0.261 3 V C -0.264 175.951 176.094 0.201 0.000 1.058 3 V CA -0.212 62.195 62.300 0.178 0.000 0.897 3 V CB 1.025 33.031 31.823 0.306 0.000 1.052 3 V HN 0.762 nan 8.190 nan 0.000 0.480 4 S N 4.934 120.702 115.700 0.113 0.000 2.509 4 S HA 0.713 5.157 4.470 -0.043 0.000 0.297 4 S C -0.590 174.367 174.600 0.594 0.000 1.118 4 S CA -0.433 57.926 58.200 0.266 0.000 1.074 4 S CB 1.193 64.417 63.200 0.041 0.000 1.038 4 S HN 0.409 nan 8.310 nan 0.000 0.498 5 F N 2.299 122.505 119.950 0.426 0.000 2.394 5 F HA 0.560 5.064 4.527 -0.038 0.000 0.340 5 F C 0.197 176.324 175.800 0.545 0.000 1.105 5 F CA -1.454 56.826 58.000 0.466 0.000 1.124 5 F CB 1.298 40.531 39.000 0.387 0.000 1.145 5 F HN 0.371 nan 8.300 nan 0.000 0.505 6 M N 5.448 125.430 119.600 0.637 0.000 2.085 6 M HA 0.621 5.075 4.480 -0.043 0.000 0.309 6 M C -1.925 174.520 176.300 0.242 0.000 0.947 6 M CA -0.498 55.087 55.300 0.475 0.000 0.918 6 M CB 1.131 34.023 32.600 0.488 0.000 1.504 6 M HN 0.310 nan 8.290 nan 0.000 0.420 7 V N 3.861 123.847 119.914 0.121 0.000 3.087 7 V HA 0.992 5.086 4.120 -0.043 0.000 0.306 7 V C -1.681 174.412 176.094 -0.002 0.000 1.187 7 V CA -0.310 61.955 62.300 -0.058 0.000 0.999 7 V CB 2.295 33.791 31.823 -0.546 0.000 1.049 7 V HN 1.006 nan 8.190 nan 0.000 0.431 8 A N 7.328 130.182 122.820 0.057 0.000 2.331 8 A HA 0.980 5.274 4.320 -0.043 0.000 0.320 8 A C -0.584 177.101 177.584 0.168 0.000 1.138 8 A CA -0.450 51.662 52.037 0.124 0.000 0.790 8 A CB 1.326 20.482 19.000 0.259 0.000 1.206 8 A HN 1.532 nan 8.150 nan 0.000 0.470 9 M N 1.482 121.092 119.600 0.017 0.000 2.618 9 M HA 0.688 5.142 4.480 -0.043 0.000 0.281 9 M C -1.403 174.869 176.300 -0.047 0.000 1.267 9 M CA -0.811 54.534 55.300 0.075 0.000 0.845 9 M CB 1.995 34.633 32.600 0.062 0.000 1.732 9 M HN 0.627 nan 8.290 nan 0.000 0.461 10 D N 0.622 121.060 120.400 0.063 0.000 2.529 10 D HA 0.160 4.774 4.640 -0.043 0.000 0.273 10 D C 0.563 176.930 176.300 0.112 0.000 1.197 10 D CA -0.108 53.953 54.000 0.102 0.000 1.070 10 D CB 0.365 41.375 40.800 0.350 0.000 1.134 10 D HN 0.867 nan 8.370 nan 0.000 0.590 11 E N -0.739 119.513 120.200 0.088 0.000 2.409 11 E HA -0.158 4.166 4.350 -0.043 0.000 0.198 11 E C 0.159 176.798 176.600 0.065 0.000 1.024 11 E CA 0.754 57.173 56.400 0.031 0.000 0.861 11 E CB -0.719 28.959 29.700 -0.036 0.000 0.788 11 E HN 0.468 nan 8.360 nan 0.000 0.521 12 N N 0.509 119.291 118.700 0.136 0.000 2.275 12 N HA 0.228 4.942 4.740 -0.043 0.000 0.236 12 N C -0.596 175.107 175.510 0.322 0.000 1.154 12 N CA -0.299 52.867 53.050 0.193 0.000 0.866 12 N CB 0.527 39.147 38.487 0.221 0.000 1.093 12 N HN 0.039 nan 8.380 nan 0.000 0.515 13 R N -1.179 119.486 120.500 0.275 0.000 3.963 13 R HA -0.133 4.181 4.340 -0.043 0.000 0.394 13 R C -0.555 175.959 176.300 0.356 0.000 1.131 13 R CA 0.209 56.516 56.100 0.345 0.000 1.059 13 R CB -2.321 28.205 30.300 0.377 0.000 1.614 13 R HN 0.029 nan 8.270 nan 0.000 0.546 14 V N 2.470 122.514 119.914 0.217 0.000 2.617 14 V HA -0.054 4.040 4.120 -0.043 0.000 0.304 14 V C 1.875 178.036 176.094 0.112 0.000 1.040 14 V CA 1.502 63.761 62.300 -0.069 0.000 1.149 14 V CB 0.620 32.438 31.823 -0.007 0.000 0.914 14 V HN 0.386 nan 8.190 nan 0.000 0.487 15 I N 1.686 122.244 120.570 -0.020 0.000 4.456 15 I HA 0.663 4.807 4.170 -0.043 0.000 0.329 15 I C 0.739 176.696 176.117 -0.266 0.000 1.313 15 I CA 0.277 61.583 61.300 0.010 0.000 1.205 15 I CB 0.818 38.895 38.000 0.128 0.000 1.179 15 I HN 0.606 nan 8.210 nan 0.000 0.419 16 G N 1.401 110.032 108.800 -0.280 0.000 2.718 16 G HA2 0.553 4.487 3.960 -0.043 0.000 0.295 16 G HA3 0.553 4.487 3.960 -0.043 0.000 0.295 16 G C -2.025 172.719 174.900 -0.260 0.000 1.421 16 G CA -0.643 44.273 45.100 -0.307 0.000 0.902 16 G HN 0.094 nan 8.290 nan 0.000 0.501 17 K N 1.239 121.498 120.400 -0.234 0.000 2.535 17 K HA 0.388 4.682 4.320 -0.043 0.000 0.250 17 K C -0.888 175.639 176.600 -0.122 0.000 0.948 17 K CA -0.578 55.618 56.287 -0.151 0.000 0.796 17 K CB 1.278 33.707 32.500 -0.119 0.000 1.216 17 K HN 0.478 nan 8.250 nan 0.000 0.432 18 D N 3.145 123.496 120.400 -0.081 0.000 2.686 18 D HA -0.222 4.392 4.640 -0.043 0.000 0.235 18 D C -0.235 176.018 176.300 -0.078 0.000 1.160 18 D CA 1.376 55.339 54.000 -0.063 0.000 0.645 18 D CB -0.993 39.778 40.800 -0.048 0.000 1.039 18 D HN 0.920 nan 8.370 nan 0.000 0.423 19 N N -0.385 118.262 118.700 -0.088 0.000 2.714 19 N HA -0.264 4.450 4.740 -0.043 0.000 0.250 19 N C -0.999 174.438 175.510 -0.122 0.000 1.117 19 N CA 1.555 54.550 53.050 -0.093 0.000 0.719 19 N CB -0.946 37.502 38.487 -0.065 0.000 1.081 19 N HN 0.703 nan 8.380 nan 0.000 0.557 20 N N -1.387 117.216 118.700 -0.163 0.000 2.774 20 N HA 0.534 5.248 4.740 -0.043 0.000 0.264 20 N C -1.066 174.250 175.510 -0.324 0.000 1.415 20 N CA -0.813 52.112 53.050 -0.208 0.000 0.815 20 N CB 1.043 39.426 38.487 -0.173 0.000 1.514 20 N HN -0.044 nan 8.380 nan 0.000 0.523 21 L N 1.912 122.887 121.223 -0.413 0.000 2.367 21 L HA 0.277 4.591 4.340 -0.043 0.000 0.275 21 L C -1.452 174.988 176.870 -0.717 0.000 1.129 21 L CA -1.164 53.246 54.840 -0.718 0.000 0.839 21 L CB 0.819 42.426 42.059 -0.754 0.000 1.133 21 L HN 0.522 nan 8.230 nan 0.000 0.453 22 P HA -0.003 nan 4.420 nan 0.000 0.245 22 P C -1.168 175.873 177.300 -0.432 0.000 1.212 22 P CA 0.380 63.130 63.100 -0.583 0.000 0.774 22 P CB 0.090 31.475 31.700 -0.524 0.000 0.999 23 W N -1.698 119.346 121.300 -0.428 0.000 3.033 23 W HA 0.623 5.276 4.660 -0.013 0.000 0.336 23 W C -0.849 175.598 176.519 -0.121 0.000 1.173 23 W CA -1.256 55.918 57.345 -0.285 0.000 1.185 23 W CB 0.938 30.044 29.460 -0.589 0.000 1.425 23 W HN -0.500 nan 8.180 nan 0.000 0.536 24 R N 2.689 123.358 120.500 0.281 0.000 2.288 24 R HA 0.522 4.836 4.340 -0.043 0.000 0.326 24 R C -1.822 174.607 176.300 0.216 0.000 0.959 24 R CA -0.831 55.373 56.100 0.173 0.000 0.834 24 R CB 1.188 31.549 30.300 0.103 0.000 1.157 24 R HN 0.695 nan 8.270 nan 0.000 0.470 25 L N 8.041 129.371 121.223 0.178 0.000 2.489 25 L HA 0.360 4.674 4.340 -0.043 0.000 0.257 25 L C -1.920 174.998 176.870 0.081 0.000 1.215 25 L CA -1.999 52.889 54.840 0.080 0.000 0.915 25 L CB 1.799 43.806 42.059 -0.085 0.000 1.146 25 L HN 0.416 nan 8.230 nan 0.000 0.494 26 P HA -0.147 nan 4.420 nan 0.000 0.216 26 P C 1.722 179.095 177.300 0.121 0.000 1.150 26 P CA 1.116 64.269 63.100 0.088 0.000 0.843 26 P CB 0.509 32.251 31.700 0.071 0.000 0.787 27 S N -0.997 114.794 115.700 0.151 0.000 2.402 27 S HA -0.163 4.281 4.470 -0.043 0.000 0.229 27 S C 2.006 176.797 174.600 0.318 0.000 1.021 27 S CA 0.924 59.257 58.200 0.223 0.000 0.974 27 S CB -0.748 62.612 63.200 0.267 0.000 0.800 27 S HN 0.057 nan 8.310 nan 0.000 0.484 28 E N 0.506 120.875 120.200 0.280 0.000 2.106 28 E HA -0.089 4.235 4.350 -0.043 0.000 0.192 28 E C 1.992 178.792 176.600 0.333 0.000 0.984 28 E CA 0.764 57.383 56.400 0.366 0.000 0.806 28 E CB -0.250 29.507 29.700 0.096 0.000 0.750 28 E HN 0.414 nan 8.360 nan 0.000 0.458 29 L N 1.411 122.761 121.223 0.211 0.000 2.093 29 L HA -0.184 4.130 4.340 -0.043 0.000 0.208 29 L C 2.712 179.667 176.870 0.143 0.000 1.085 29 L CA 1.690 56.628 54.840 0.162 0.000 0.755 29 L CB -0.565 41.560 42.059 0.110 0.000 0.904 29 L HN 0.201 nan 8.230 nan 0.000 0.435 30 Q N -1.517 118.372 119.800 0.148 0.000 2.079 30 Q HA -0.288 4.026 4.340 -0.043 0.000 0.200 30 Q C 2.350 178.405 176.000 0.093 0.000 0.974 30 Q CA 1.914 57.780 55.803 0.105 0.000 0.840 30 Q CB -0.461 28.341 28.738 0.107 0.000 0.898 30 Q HN 0.599 nan 8.270 nan 0.000 0.430 31 Y N 0.711 121.023 120.300 0.019 0.000 2.181 31 Y HA -0.200 4.323 4.550 -0.045 0.000 0.288 31 Y C 1.979 177.823 175.900 -0.094 0.000 1.146 31 Y CA 1.628 59.667 58.100 -0.102 0.000 1.164 31 Y CB -0.263 38.016 38.460 -0.302 0.000 0.982 31 Y HN -0.036 nan 8.280 nan 0.000 0.515 32 V N 1.199 121.111 119.914 -0.004 0.000 2.343 32 V HA -0.290 3.804 4.120 -0.043 0.000 0.247 32 V C 2.543 178.529 176.094 -0.180 0.000 1.051 32 V CA 2.291 64.540 62.300 -0.085 0.000 1.036 32 V CB -0.615 31.301 31.823 0.155 0.000 0.654 32 V HN 0.358 nan 8.190 nan 0.000 0.451 33 K N 0.015 120.358 120.400 -0.096 0.000 2.025 33 K HA -0.205 4.089 4.320 -0.043 0.000 0.207 33 K C 2.359 178.851 176.600 -0.179 0.000 1.049 33 K CA 1.529 57.748 56.287 -0.112 0.000 0.933 33 K CB -0.163 32.309 32.500 -0.047 0.000 0.714 33 K HN 0.319 nan 8.250 nan 0.000 0.438 34 K N 0.042 120.326 120.400 -0.192 0.000 2.032 34 K HA -0.116 4.178 4.320 -0.043 0.000 0.209 34 K C 1.852 178.285 176.600 -0.279 0.000 1.048 34 K CA 1.875 58.043 56.287 -0.199 0.000 0.927 34 K CB -0.048 32.348 32.500 -0.173 0.000 0.712 34 K HN 0.129 nan 8.250 nan 0.000 0.441 35 T N -0.012 114.261 114.554 -0.469 0.000 2.821 35 T HA -0.103 4.221 4.350 -0.043 0.000 0.267 35 T C 1.749 176.092 174.700 -0.594 0.000 1.046 35 T CA 1.860 63.622 62.100 -0.563 0.000 1.139 35 T CB -0.239 68.109 68.868 -0.867 0.000 0.871 35 T HN 0.521 nan 8.240 nan 0.000 0.454 36 T N -1.151 113.025 114.554 -0.630 0.000 3.065 36 T HA 0.311 4.635 4.350 -0.043 0.000 0.252 36 T C 0.726 175.302 174.700 -0.207 0.000 1.099 36 T CA -0.301 61.365 62.100 -0.724 0.000 1.063 36 T CB -0.342 68.081 68.868 -0.742 0.000 0.948 36 T HN 0.059 nan 8.240 nan 0.000 0.506 37 M N 2.679 122.190 119.600 -0.148 0.000 2.260 37 M HA 0.409 4.863 4.480 -0.043 0.000 0.348 37 M C 1.400 177.663 176.300 -0.063 0.000 1.342 37 M CA 0.615 55.861 55.300 -0.089 0.000 1.040 37 M CB -0.671 31.875 32.600 -0.090 0.000 1.810 37 M HN 0.594 nan 8.290 nan 0.000 0.453 38 G N 2.905 111.629 108.800 -0.127 0.000 2.159 38 G HA2 -0.200 3.734 3.960 -0.043 0.000 0.256 38 G HA3 -0.200 3.734 3.960 -0.043 0.000 0.256 38 G C -0.076 174.579 174.900 -0.409 0.000 0.977 38 G CA 0.190 45.138 45.100 -0.253 0.000 0.652 38 G HN 0.880 nan 8.290 nan 0.000 0.531 39 H N -0.078 119.004 119.070 0.020 0.000 2.637 39 H HA 0.396 4.926 4.556 -0.044 0.000 0.363 39 H C -2.612 172.755 175.328 0.065 0.000 1.131 39 H CA -1.825 54.282 56.048 0.099 0.000 1.183 39 H CB 2.119 32.065 29.762 0.307 0.000 1.637 39 H HN 0.022 nan 8.280 nan 0.000 0.531 40 P HA -0.032 nan 4.420 nan 0.000 0.266 40 P C -0.506 176.832 177.300 0.064 0.000 1.195 40 P CA -0.221 62.924 63.100 0.074 0.000 0.768 40 P CB 0.575 32.314 31.700 0.064 0.000 0.838 41 L N 4.855 126.044 121.223 -0.057 0.000 2.287 41 L HA 0.335 4.649 4.340 -0.043 0.000 0.287 41 L C -0.241 176.583 176.870 -0.076 0.000 1.022 41 L CA -0.179 54.571 54.840 -0.150 0.000 0.814 41 L CB 0.678 42.480 42.059 -0.429 0.000 1.217 41 L HN 0.248 nan 8.230 nan 0.000 0.420 42 I N 5.669 126.218 120.570 -0.035 0.000 2.307 42 I HA 0.428 4.572 4.170 -0.043 0.000 0.289 42 I C 0.084 176.191 176.117 -0.016 0.000 1.021 42 I CA -0.297 60.956 61.300 -0.079 0.000 1.224 42 I CB 0.823 38.669 38.000 -0.256 0.000 1.376 42 I HN 0.599 nan 8.210 nan 0.000 0.470 43 M N 3.841 123.445 119.600 0.008 0.000 2.518 43 M HA 0.745 5.200 4.480 -0.043 0.000 0.300 43 M C 0.118 176.419 176.300 0.002 0.000 1.175 43 M CA -0.773 54.554 55.300 0.046 0.000 0.890 43 M CB 2.090 34.802 32.600 0.186 0.000 1.710 43 M HN 0.418 nan 8.290 nan 0.000 0.453 44 G N 1.182 109.963 108.800 -0.031 0.000 2.527 44 G HA2 0.171 4.105 3.960 -0.043 0.000 0.248 44 G HA3 0.171 4.105 3.960 -0.043 0.000 0.248 44 G C 0.619 175.506 174.900 -0.022 0.000 1.231 44 G CA -0.453 44.620 45.100 -0.045 0.000 0.838 44 G HN 0.943 nan 8.290 nan 0.000 0.570 45 R N 1.040 121.490 120.500 -0.083 0.000 2.096 45 R HA -0.118 4.196 4.340 -0.043 0.000 0.240 45 R C 2.250 178.549 176.300 -0.002 0.000 1.139 45 R CA 1.782 57.817 56.100 -0.109 0.000 0.952 45 R CB -0.399 29.709 30.300 -0.319 0.000 0.854 45 R HN 0.656 nan 8.270 nan 0.000 0.436 46 K N 0.332 120.714 120.400 -0.030 0.000 2.009 46 K HA -0.183 4.112 4.320 -0.043 0.000 0.210 46 K C 1.961 178.556 176.600 -0.007 0.000 1.049 46 K CA 1.586 57.862 56.287 -0.018 0.000 0.929 46 K CB -0.512 31.966 32.500 -0.036 0.000 0.714 46 K HN 0.185 nan 8.250 nan 0.000 0.440 47 N N 1.123 119.815 118.700 -0.014 0.000 2.037 47 N HA -0.262 4.452 4.740 -0.043 0.000 0.196 47 N C 1.740 177.270 175.510 0.033 0.000 1.034 47 N CA 1.731 54.773 53.050 -0.013 0.000 0.861 47 N CB -0.591 37.883 38.487 -0.023 0.000 1.039 47 N HN 0.255 nan 8.380 nan 0.000 0.427 48 Y N 1.225 121.524 120.300 -0.001 0.000 2.145 48 Y HA -0.097 4.429 4.550 -0.040 0.000 0.286 48 Y C 2.059 177.981 175.900 0.036 0.000 1.145 48 Y CA 2.020 60.140 58.100 0.033 0.000 1.148 48 Y CB -0.334 38.157 38.460 0.052 0.000 0.981 48 Y HN 0.265 nan 8.280 nan 0.000 0.507 49 E N -0.264 119.945 120.200 0.015 0.000 2.268 49 E HA -0.153 4.171 4.350 -0.043 0.000 0.195 49 E C 2.207 178.732 176.600 -0.126 0.000 0.995 49 E CA 0.641 57.017 56.400 -0.040 0.000 0.836 49 E CB -0.226 29.528 29.700 0.090 0.000 0.763 49 E HN 0.585 nan 8.360 nan 0.000 0.491 50 A N 0.828 123.576 122.820 -0.120 0.000 2.014 50 A HA -0.099 4.195 4.320 -0.043 0.000 0.218 50 A C 2.034 179.522 177.584 -0.159 0.000 1.163 50 A CA 0.776 52.741 52.037 -0.120 0.000 0.652 50 A CB -0.265 18.673 19.000 -0.104 0.000 0.808 50 A HN 0.110 nan 8.150 nan 0.000 0.449 51 I N -1.780 118.643 120.570 -0.244 0.000 2.270 51 I HA 0.127 4.271 4.170 -0.043 0.000 0.239 51 I C 2.129 178.060 176.117 -0.310 0.000 1.080 51 I CA 1.149 62.290 61.300 -0.264 0.000 1.383 51 I CB -0.369 37.459 38.000 -0.286 0.000 1.097 51 I HN 0.433 nan 8.210 nan 0.000 0.420 52 G N 1.001 109.482 108.800 -0.532 0.000 2.199 52 G HA2 -0.268 3.666 3.960 -0.043 0.000 0.254 52 G HA3 -0.268 3.666 3.960 -0.043 0.000 0.254 52 G C 0.469 175.233 174.900 -0.226 0.000 0.982 52 G CA 0.104 44.998 45.100 -0.344 0.000 0.632 52 G HN 0.363 nan 8.290 nan 0.000 0.529 53 R N 0.350 120.704 120.500 -0.243 0.000 2.651 53 R HA 0.539 4.854 4.340 -0.043 0.000 0.278 53 R C -2.807 173.556 176.300 0.104 0.000 1.010 53 R CA -1.918 54.176 56.100 -0.010 0.000 0.896 53 R CB 2.113 32.399 30.300 -0.023 0.000 1.211 53 R HN 0.017 nan 8.270 nan 0.000 0.456 54 P HA 0.051 nan 4.420 nan 0.000 0.268 54 P C -0.830 176.519 177.300 0.082 0.000 1.205 54 P CA 0.021 63.230 63.100 0.181 0.000 0.771 54 P CB 0.487 32.247 31.700 0.099 0.000 0.858 55 L N 5.541 126.798 121.223 0.058 0.000 2.281 55 L HA 0.314 4.629 4.340 -0.043 0.000 0.285 55 L C -1.669 175.187 176.870 -0.024 0.000 1.074 55 L CA -1.985 52.855 54.840 -0.001 0.000 0.817 55 L CB 0.451 42.485 42.059 -0.041 0.000 1.168 55 L HN 0.255 nan 8.230 nan 0.000 0.434 56 P HA 0.049 nan 4.420 nan 0.000 0.269 56 P C 0.717 177.990 177.300 -0.046 0.000 1.215 56 P CA 0.251 63.334 63.100 -0.028 0.000 0.780 56 P CB 0.922 32.608 31.700 -0.022 0.000 0.898 57 G N 0.983 109.756 108.800 -0.044 0.000 2.155 57 G HA2 -0.255 3.680 3.960 -0.043 0.000 0.257 57 G HA3 -0.255 3.680 3.960 -0.043 0.000 0.257 57 G C 0.121 174.980 174.900 -0.068 0.000 0.983 57 G CA 0.099 45.166 45.100 -0.056 0.000 0.676 57 G HN 0.702 nan 8.290 nan 0.000 0.528 58 R N -1.082 119.379 120.500 -0.065 0.000 2.668 58 R HA 0.488 4.802 4.340 -0.043 0.000 0.272 58 R C -0.089 176.178 176.300 -0.054 0.000 1.019 58 R CA -1.064 54.995 56.100 -0.068 0.000 0.894 58 R CB 1.226 31.465 30.300 -0.101 0.000 1.228 58 R HN 0.199 nan 8.270 nan 0.000 0.460 59 R N 1.619 122.095 120.500 -0.040 0.000 2.421 59 R HA 0.114 4.428 4.340 -0.043 0.000 0.305 59 R C -0.600 175.669 176.300 -0.051 0.000 1.039 59 R CA -0.066 56.013 56.100 -0.035 0.000 1.003 59 R CB 0.123 30.413 30.300 -0.017 0.000 0.959 59 R HN 0.349 nan 8.270 nan 0.000 0.427 60 N N 3.312 121.977 118.700 -0.059 0.000 2.439 60 N HA 0.276 4.990 4.740 -0.043 0.000 0.249 60 N C -0.866 174.583 175.510 -0.102 0.000 1.003 60 N CA -0.182 52.822 53.050 -0.077 0.000 0.942 60 N CB 1.025 39.478 38.487 -0.057 0.000 1.115 60 N HN 0.386 nan 8.380 nan 0.000 0.505 61 I N 3.099 123.613 120.570 -0.093 0.000 2.389 61 I HA 0.406 4.550 4.170 -0.043 0.000 0.288 61 I C -0.374 175.677 176.117 -0.109 0.000 0.999 61 I CA -0.605 60.638 61.300 -0.095 0.000 1.129 61 I CB 1.239 39.204 38.000 -0.059 0.000 1.288 61 I HN 0.263 nan 8.210 nan 0.000 0.444 62 I N 6.732 127.215 120.570 -0.146 0.000 2.336 62 I HA 0.339 4.483 4.170 -0.043 0.000 0.292 62 I C -0.394 175.633 176.117 -0.148 0.000 0.991 62 I CA -0.890 60.324 61.300 -0.143 0.000 1.227 62 I CB 1.674 39.568 38.000 -0.177 0.000 1.366 62 I HN 0.169 nan 8.210 nan 0.000 0.466 63 V N 4.939 124.782 119.914 -0.119 0.000 2.350 63 V HA 0.531 4.625 4.120 -0.043 0.000 0.276 63 V C 0.095 176.092 176.094 -0.162 0.000 1.028 63 V CA -0.203 62.026 62.300 -0.118 0.000 0.860 63 V CB 1.154 32.973 31.823 -0.006 0.000 0.990 63 V HN 0.847 nan 8.190 nan 0.000 0.453 64 T N 3.956 118.393 114.554 -0.195 0.000 2.894 64 T HA 0.407 4.732 4.350 -0.043 0.000 0.309 64 T C 0.536 175.227 174.700 -0.014 0.000 1.208 64 T CA -0.624 61.367 62.100 -0.182 0.000 1.016 64 T CB 1.889 70.518 68.868 -0.399 0.000 1.192 64 T HN 0.605 nan 8.240 nan 0.000 0.491 65 R N 1.346 121.841 120.500 -0.008 0.000 2.276 65 R HA 0.171 4.486 4.340 -0.043 0.000 0.196 65 R C 0.807 177.143 176.300 0.059 0.000 0.961 65 R CA 0.057 56.183 56.100 0.043 0.000 1.024 65 R CB -0.030 30.267 30.300 -0.004 0.000 0.940 65 R HN 0.555 nan 8.270 nan 0.000 0.480 66 N N 1.749 120.483 118.700 0.056 0.000 2.416 66 N HA -0.055 4.659 4.740 -0.043 0.000 0.265 66 N C 0.478 176.054 175.510 0.109 0.000 1.195 66 N CA -0.180 52.909 53.050 0.065 0.000 0.943 66 N CB 0.649 39.173 38.487 0.061 0.000 1.115 66 N HN 0.038 nan 8.380 nan 0.000 0.481 67 E N 2.563 122.741 120.200 -0.036 0.000 2.482 67 E HA -0.044 4.280 4.350 -0.043 0.000 0.196 67 E C 1.153 177.736 176.600 -0.028 0.000 1.047 67 E CA 0.276 56.562 56.400 -0.189 0.000 0.869 67 E CB 0.328 29.886 29.700 -0.236 0.000 0.836 67 E HN 0.768 nan 8.360 nan 0.000 0.520 68 G N -0.042 108.791 108.800 0.055 0.000 3.453 68 G HA2 -0.035 3.899 3.960 -0.043 0.000 0.263 68 G HA3 -0.035 3.899 3.960 -0.043 0.000 0.263 68 G C -0.117 174.841 174.900 0.097 0.000 1.060 68 G CA -0.442 44.721 45.100 0.106 0.000 0.793 68 G HN 0.101 nan 8.290 nan 0.000 0.532 69 Y N 2.687 122.922 120.300 -0.108 0.000 2.465 69 Y HA 0.393 4.917 4.550 -0.044 0.000 0.331 69 Y C -0.066 175.586 175.900 -0.412 0.000 1.102 69 Y CA -0.146 57.874 58.100 -0.133 0.000 1.358 69 Y CB 0.201 38.619 38.460 -0.070 0.000 1.213 69 Y HN 0.181 nan 8.280 nan 0.000 0.525 70 H N 4.353 123.163 119.070 -0.433 0.000 2.894 70 H HA 0.578 5.108 4.556 -0.042 0.000 0.367 70 H C -1.453 173.603 175.328 -0.452 0.000 1.144 70 H CA -0.771 55.085 56.048 -0.320 0.000 1.180 70 H CB 1.853 31.529 29.762 -0.145 0.000 1.758 70 H HN 0.534 nan 8.280 nan 0.000 0.541 71 V N 1.897 121.694 119.914 -0.195 0.000 2.777 71 V HA 0.270 4.364 4.120 -0.043 0.000 0.306 71 V C -0.604 175.456 176.094 -0.058 0.000 1.112 71 V CA -0.742 61.473 62.300 -0.141 0.000 0.917 71 V CB 2.276 34.008 31.823 -0.151 0.000 1.018 71 V HN 0.810 nan 8.190 nan 0.000 0.426 72 E N 4.472 124.657 120.200 -0.024 0.000 2.415 72 E HA 0.491 4.815 4.350 -0.043 0.000 0.263 72 E C 1.141 177.741 176.600 -0.001 0.000 0.995 72 E CA 1.676 58.069 56.400 -0.011 0.000 0.915 72 E CB 0.702 30.398 29.700 -0.006 0.000 0.951 72 E HN 1.892 nan 8.360 nan 0.000 0.449 73 G N 2.777 111.572 108.800 -0.008 0.000 2.143 73 G HA2 -0.264 3.671 3.960 -0.043 0.000 0.249 73 G HA3 -0.264 3.671 3.960 -0.043 0.000 0.249 73 G C -0.084 174.801 174.900 -0.025 0.000 0.981 73 G CA -0.003 45.094 45.100 -0.006 0.000 0.665 73 G HN 0.619 nan 8.290 nan 0.000 0.528 74 C N -0.023 119.244 119.300 -0.055 0.000 2.797 74 C HA 0.711 5.146 4.460 -0.043 0.000 0.306 74 C C 0.215 175.155 174.990 -0.084 0.000 1.207 74 C CA -1.035 57.917 59.018 -0.109 0.000 1.507 74 C CB 1.883 29.473 27.740 -0.250 0.000 2.028 74 C HN 0.538 nan 8.230 nan 0.000 0.475 75 E N 0.487 120.638 120.200 -0.082 0.000 2.250 75 E HA 0.653 4.977 4.350 -0.043 0.000 0.269 75 E C -1.168 175.377 176.600 -0.093 0.000 1.018 75 E CA -0.483 55.882 56.400 -0.058 0.000 0.873 75 E CB 1.547 31.225 29.700 -0.037 0.000 1.134 75 E HN 0.400 nan 8.360 nan 0.000 0.403 76 V N 1.447 121.305 119.914 -0.095 0.000 2.540 76 V HA 0.669 4.763 4.120 -0.043 0.000 0.302 76 V C -0.476 175.443 176.094 -0.292 0.000 1.035 76 V CA -0.626 61.566 62.300 -0.181 0.000 0.873 76 V CB 1.455 33.182 31.823 -0.161 0.000 0.992 76 V HN 0.781 nan 8.190 nan 0.000 0.428 77 A N 2.422 125.025 122.820 -0.361 0.000 2.384 77 A HA 0.821 5.115 4.320 -0.043 0.000 0.312 77 A C -0.329 176.932 177.584 -0.539 0.000 1.113 77 A CA -0.446 51.381 52.037 -0.350 0.000 0.779 77 A CB 1.032 19.957 19.000 -0.125 0.000 1.307 77 A HN 1.008 nan 8.150 nan 0.000 0.436 78 H N -0.115 118.932 119.070 -0.038 0.000 2.893 78 H HA 0.388 4.918 4.556 -0.043 0.000 0.270 78 H C 0.165 175.451 175.328 -0.069 0.000 1.095 78 H CA 0.683 56.699 56.048 -0.053 0.000 1.186 78 H CB 0.632 30.367 29.762 -0.045 0.000 1.562 78 H HN 0.736 nan 8.280 nan 0.000 0.536 79 S N -1.775 113.912 115.700 -0.023 0.000 2.615 79 S HA 0.161 4.605 4.470 -0.043 0.000 0.268 79 S C 0.576 175.045 174.600 -0.219 0.000 1.146 79 S CA -0.546 57.591 58.200 -0.105 0.000 0.818 79 S CB 0.924 64.080 63.200 -0.073 0.000 1.111 79 S HN -0.136 nan 8.310 nan 0.000 0.465 80 V N 1.625 121.289 119.914 -0.417 0.000 2.287 80 V HA -0.157 3.937 4.120 -0.043 0.000 0.248 80 V C 2.644 178.319 176.094 -0.698 0.000 1.053 80 V CA 2.320 64.151 62.300 -0.782 0.000 1.027 80 V CB -0.982 30.259 31.823 -0.970 0.000 0.646 80 V HN 0.890 nan 8.190 nan 0.000 0.447 81 E N 0.030 119.995 120.200 -0.391 0.000 2.110 81 E HA -0.226 4.098 4.350 -0.043 0.000 0.193 81 E C 2.192 178.766 176.600 -0.044 0.000 0.988 81 E CA 1.273 57.573 56.400 -0.166 0.000 0.804 81 E CB -0.234 29.438 29.700 -0.046 0.000 0.745 81 E HN 0.719 nan 8.360 nan 0.000 0.458 82 E N 0.511 120.683 120.200 -0.047 0.000 2.077 82 E HA -0.120 4.204 4.350 -0.043 0.000 0.193 82 E C 2.267 178.884 176.600 0.029 0.000 0.989 82 E CA 0.972 57.381 56.400 0.014 0.000 0.800 82 E CB 0.017 29.733 29.700 0.028 0.000 0.746 82 E HN 0.019 nan 8.360 nan 0.000 0.452 83 V N 0.985 120.896 119.914 -0.005 0.000 2.295 83 V HA -0.255 3.840 4.120 -0.043 0.000 0.246 83 V C 2.001 178.208 176.094 0.188 0.000 1.049 83 V CA 1.718 64.056 62.300 0.065 0.000 1.024 83 V CB -0.591 31.310 31.823 0.130 0.000 0.648 83 V HN 0.298 nan 8.190 nan 0.000 0.447 84 F N 0.198 120.175 119.950 0.046 0.000 2.134 84 F HA -0.244 4.258 4.527 -0.042 0.000 0.299 84 F C 2.634 178.458 175.800 0.040 0.000 1.097 84 F CA 1.439 59.455 58.000 0.027 0.000 1.264 84 F CB -0.143 38.846 39.000 -0.018 0.000 1.001 84 F HN 0.231 nan 8.300 nan 0.000 0.479 85 E N 1.006 121.342 120.200 0.226 0.000 2.051 85 E HA -0.214 4.110 4.350 -0.043 0.000 0.192 85 E C 1.961 178.628 176.600 0.112 0.000 0.991 85 E CA 1.155 57.638 56.400 0.138 0.000 0.799 85 E CB -0.414 29.344 29.700 0.097 0.000 0.748 85 E HN 0.103 nan 8.360 nan 0.000 0.449 86 L N -0.096 121.188 121.223 0.102 0.000 2.191 86 L HA -0.118 4.196 4.340 -0.043 0.000 0.212 86 L C 1.638 178.558 176.870 0.083 0.000 1.103 86 L CA 1.199 56.084 54.840 0.076 0.000 0.769 86 L CB -0.503 41.589 42.059 0.054 0.000 0.908 86 L HN 0.385 nan 8.230 nan 0.000 0.438 87 C N -2.147 117.225 119.300 0.120 0.000 3.125 87 C HA 0.124 4.558 4.460 -0.043 0.000 0.284 87 C C 2.268 177.325 174.990 0.111 0.000 1.386 87 C CA -0.936 58.151 59.018 0.115 0.000 1.763 87 C CB -0.469 27.354 27.740 0.138 0.000 2.377 87 C HN 0.429 nan 8.230 nan 0.000 0.620 88 K N 2.027 122.493 120.400 0.109 0.000 2.071 88 K HA -0.224 4.070 4.320 -0.043 0.000 0.217 88 K C 1.147 177.799 176.600 0.086 0.000 1.054 88 K CA 1.745 58.090 56.287 0.097 0.000 0.937 88 K CB 0.012 32.565 32.500 0.088 0.000 0.719 88 K HN 0.512 nan 8.250 nan 0.000 0.454 89 N N 0.672 119.414 118.700 0.071 0.000 2.270 89 N HA 0.002 4.716 4.740 -0.043 0.000 0.198 89 N C -0.407 175.137 175.510 0.057 0.000 1.117 89 N CA 0.313 53.397 53.050 0.057 0.000 0.845 89 N CB 0.442 38.954 38.487 0.041 0.000 0.980 89 N HN 0.192 nan 8.380 nan 0.000 0.486 90 E N 0.790 121.032 120.200 0.070 0.000 2.373 90 E HA 0.004 4.328 4.350 -0.043 0.000 0.263 90 E C 0.843 177.495 176.600 0.086 0.000 1.073 90 E CA -0.004 56.444 56.400 0.079 0.000 0.894 90 E CB 1.581 31.336 29.700 0.091 0.000 1.008 90 E HN 0.117 nan 8.360 nan 0.000 0.420 91 E N 1.642 121.908 120.200 0.109 0.000 2.033 91 E HA -0.088 4.236 4.350 -0.043 0.000 0.189 91 E C -0.002 176.646 176.600 0.080 0.000 0.979 91 E CA 1.116 57.580 56.400 0.108 0.000 0.802 91 E CB 0.407 30.203 29.700 0.159 0.000 0.763 91 E HN 0.477 nan 8.360 nan 0.000 0.449 92 E N -0.292 119.963 120.200 0.091 0.000 2.321 92 E HA 0.341 4.665 4.350 -0.043 0.000 0.278 92 E C -1.210 175.330 176.600 -0.100 0.000 0.902 92 E CA -0.599 55.746 56.400 -0.093 0.000 0.758 92 E CB 1.182 30.699 29.700 -0.305 0.000 1.213 92 E HN 0.245 nan 8.360 nan 0.000 0.426 93 I N -0.055 120.415 120.570 -0.167 0.000 2.693 93 I HA 0.599 4.743 4.170 -0.043 0.000 0.303 93 I C -1.296 174.650 176.117 -0.286 0.000 1.025 93 I CA -0.981 60.259 61.300 -0.101 0.000 1.086 93 I CB 1.381 39.389 38.000 0.013 0.000 1.268 93 I HN 0.331 nan 8.210 nan 0.000 0.440 94 F N 5.580 125.552 119.950 0.036 0.000 2.375 94 F HA 0.474 4.975 4.527 -0.044 0.000 0.361 94 F C 0.090 175.950 175.800 0.101 0.000 1.117 94 F CA -0.784 57.273 58.000 0.094 0.000 1.037 94 F CB 1.327 40.357 39.000 0.051 0.000 1.192 94 F HN 0.223 nan 8.300 nan 0.000 0.452 95 I N 4.443 125.165 120.570 0.253 0.000 2.452 95 I HA -0.054 4.090 4.170 -0.043 0.000 0.287 95 I C 0.301 176.564 176.117 0.243 0.000 1.079 95 I CA 0.360 61.691 61.300 0.052 0.000 1.387 95 I CB -0.032 37.877 38.000 -0.152 0.000 1.404 95 I HN 0.620 nan 8.210 nan 0.000 0.522 96 F N 4.390 124.300 119.950 -0.067 0.000 2.706 96 F HA 0.471 4.973 4.527 -0.040 0.000 0.313 96 F C 0.985 176.701 175.800 -0.139 0.000 1.096 96 F CA 0.269 58.274 58.000 0.009 0.000 1.219 96 F CB 0.490 39.498 39.000 0.012 0.000 1.051 96 F HN 0.692 nan 8.300 nan 0.000 0.568 97 G N 0.277 108.755 108.800 -0.536 0.000 2.661 97 G HA2 0.185 4.119 3.960 -0.043 0.000 0.685 97 G HA3 0.185 4.119 3.960 -0.043 0.000 0.685 97 G C 0.213 174.848 174.900 -0.442 0.000 1.298 97 G CA -0.655 43.890 45.100 -0.925 0.000 0.855 97 G HN 0.605 nan 8.290 nan 0.000 0.560 98 G N -1.043 107.549 108.800 -0.347 0.000 2.714 98 G HA2 0.703 4.637 3.960 -0.043 0.000 0.197 98 G HA3 0.703 4.637 3.960 -0.043 0.000 0.197 98 G C 1.698 176.387 174.900 -0.352 0.000 1.449 98 G CA 1.417 46.313 45.100 -0.341 0.000 1.065 98 G HN 2.048 nan 8.290 nan 0.000 0.575 99 A N -0.954 121.875 122.820 0.015 0.000 1.873 99 A HA -0.154 4.140 4.320 -0.043 0.000 0.218 99 A C 2.316 179.963 177.584 0.105 0.000 1.193 99 A CA 2.333 54.493 52.037 0.205 0.000 0.629 99 A CB -0.844 18.279 19.000 0.205 0.000 0.826 99 A HN 0.643 nan 8.150 nan 0.000 0.447 100 Q N -1.345 118.472 119.800 0.030 0.000 2.096 100 Q HA -0.187 4.127 4.340 -0.043 0.000 0.204 100 Q C 1.982 178.001 176.000 0.031 0.000 0.982 100 Q CA 1.545 57.364 55.803 0.027 0.000 0.850 100 Q CB -0.317 28.421 28.738 0.000 0.000 0.901 100 Q HN 0.632 nan 8.270 nan 0.000 0.422 101 I N -0.596 119.957 120.570 -0.028 0.000 2.439 101 I HA -0.204 3.940 4.170 -0.043 0.000 0.251 101 I C 1.607 177.788 176.117 0.107 0.000 1.139 101 I CA 1.041 62.358 61.300 0.029 0.000 1.438 101 I CB -0.288 37.681 38.000 -0.053 0.000 1.085 101 I HN 0.129 nan 8.210 nan 0.000 0.427 102 Y N 0.794 121.125 120.300 0.051 0.000 2.145 102 Y HA -0.253 4.270 4.550 -0.045 0.000 0.286 102 Y C 2.405 178.441 175.900 0.226 0.000 1.145 102 Y CA 1.194 59.292 58.100 -0.003 0.000 1.148 102 Y CB -1.174 37.308 38.460 0.036 0.000 0.981 102 Y HN 0.186 nan 8.280 nan 0.000 0.507 103 D N -0.172 120.401 120.400 0.289 0.000 2.116 103 D HA -0.191 4.423 4.640 -0.043 0.000 0.193 103 D C 2.277 178.689 176.300 0.186 0.000 0.998 103 D CA 1.189 55.301 54.000 0.187 0.000 0.836 103 D CB -0.719 40.142 40.800 0.101 0.000 0.951 103 D HN 0.187 nan 8.370 nan 0.000 0.449 104 L N -0.518 120.797 121.223 0.154 0.000 2.042 104 L HA -0.140 4.174 4.340 -0.043 0.000 0.210 104 L C 1.759 178.653 176.870 0.040 0.000 1.076 104 L CA 1.599 56.456 54.840 0.029 0.000 0.749 104 L CB -0.456 41.563 42.059 -0.066 0.000 0.893 104 L HN -0.029 nan 8.230 nan 0.000 0.432 105 F N -2.424 117.722 119.950 0.327 0.000 2.727 105 F HA 0.083 4.583 4.527 -0.046 0.000 0.302 105 F C 1.800 177.970 175.800 0.617 0.000 1.097 105 F CA -0.163 58.147 58.000 0.517 0.000 1.330 105 F CB -0.087 39.218 39.000 0.508 0.000 1.084 105 F HN 0.014 nan 8.300 nan 0.000 0.578 106 L N 1.875 123.459 121.223 0.602 0.000 2.042 106 L HA -0.102 4.212 4.340 -0.043 0.000 0.210 106 L C -0.696 176.235 176.870 0.103 0.000 1.076 106 L CA 2.176 57.222 54.840 0.342 0.000 0.749 106 L CB -1.533 40.654 42.059 0.214 0.000 0.893 106 L HN -0.093 nan 8.230 nan 0.000 0.432 107 P HA -0.124 nan 4.420 nan 0.000 0.228 107 P C 0.127 177.216 177.300 -0.353 0.000 1.151 107 P CA 1.425 64.336 63.100 -0.314 0.000 0.770 107 P CB -0.108 31.233 31.700 -0.597 0.000 0.786 108 Y N -2.482 117.948 120.300 0.217 0.000 2.500 108 Y HA 0.155 4.678 4.550 -0.045 0.000 0.246 108 Y C 0.819 176.859 175.900 0.234 0.000 1.146 108 Y CA -0.672 57.581 58.100 0.255 0.000 1.230 108 Y CB -0.276 38.374 38.460 0.317 0.000 1.214 108 Y HN -0.331 nan 8.280 nan 0.000 0.526 109 V N 1.858 121.926 119.914 0.257 0.000 2.585 109 V HA -0.013 4.081 4.120 -0.043 0.000 0.296 109 V C 0.378 176.609 176.094 0.229 0.000 1.035 109 V CA 0.146 62.537 62.300 0.152 0.000 1.084 109 V CB 0.864 32.554 31.823 -0.221 0.000 0.953 109 V HN 0.335 nan 8.190 nan 0.000 0.483 110 D N 2.417 122.936 120.400 0.198 0.000 2.431 110 D HA 0.146 4.760 4.640 -0.043 0.000 0.227 110 D C 0.586 176.928 176.300 0.071 0.000 1.030 110 D CA 0.423 54.447 54.000 0.040 0.000 0.897 110 D CB 1.103 41.934 40.800 0.052 0.000 1.058 110 D HN 0.572 nan 8.370 nan 0.000 0.500 111 K N 0.492 121.073 120.400 0.302 0.000 2.498 111 K HA 0.434 4.728 4.320 -0.043 0.000 0.254 111 K C -2.018 174.848 176.600 0.442 0.000 0.933 111 K CA -0.748 55.761 56.287 0.369 0.000 0.806 111 K CB 2.326 34.945 32.500 0.198 0.000 1.301 111 K HN -0.142 nan 8.250 nan 0.000 0.432 112 L N 4.468 125.934 121.223 0.405 0.000 2.372 112 L HA 0.433 4.747 4.340 -0.043 0.000 0.273 112 L C -1.941 175.109 176.870 0.300 0.000 0.989 112 L CA -0.255 54.792 54.840 0.346 0.000 0.841 112 L CB 0.822 42.955 42.059 0.124 0.000 1.225 112 L HN 0.548 nan 8.230 nan 0.000 0.414 113 Y N 6.444 126.991 120.300 0.412 0.000 2.518 113 Y HA 0.495 5.018 4.550 -0.044 0.000 0.344 113 Y C 0.092 176.199 175.900 0.344 0.000 0.982 113 Y CA -0.478 57.872 58.100 0.415 0.000 1.234 113 Y CB 0.781 39.513 38.460 0.453 0.000 1.114 113 Y HN 0.409 nan 8.280 nan 0.000 0.515 114 I N 3.677 124.502 120.570 0.425 0.000 2.418 114 I HA 0.327 4.472 4.170 -0.043 0.000 0.287 114 I C -0.649 175.657 176.117 0.314 0.000 1.008 114 I CA -0.356 61.097 61.300 0.257 0.000 1.104 114 I CB 1.519 39.599 38.000 0.134 0.000 1.264 114 I HN 0.416 nan 8.210 nan 0.000 0.438 115 T N 7.917 122.614 114.554 0.239 0.000 2.743 115 T HA 0.351 4.675 4.350 -0.043 0.000 0.293 115 T C -0.058 174.714 174.700 0.120 0.000 0.945 115 T CA -0.538 61.685 62.100 0.206 0.000 1.030 115 T CB 0.658 69.631 68.868 0.175 0.000 0.912 115 T HN 0.401 nan 8.240 nan 0.000 0.483 116 K N 3.496 124.021 120.400 0.208 0.000 2.293 116 K HA 0.480 4.774 4.320 -0.043 0.000 0.267 116 K C -0.537 176.201 176.600 0.230 0.000 1.010 116 K CA -0.464 55.941 56.287 0.198 0.000 0.875 116 K CB 1.317 33.982 32.500 0.274 0.000 1.106 116 K HN 0.537 nan 8.250 nan 0.000 0.450 117 I N 2.891 123.510 120.570 0.081 0.000 2.336 117 I HA 0.145 4.289 4.170 -0.043 0.000 0.292 117 I C 0.388 176.660 176.117 0.259 0.000 0.991 117 I CA -0.629 60.706 61.300 0.059 0.000 1.227 117 I CB 0.966 38.735 38.000 -0.384 0.000 1.366 117 I HN 0.524 nan 8.210 nan 0.000 0.466 118 H N 6.067 125.198 119.070 0.101 0.000 2.680 118 H HA 0.256 4.785 4.556 -0.044 0.000 0.224 118 H C -0.551 174.842 175.328 0.108 0.000 1.866 118 H CA -0.133 55.975 56.048 0.101 0.000 1.302 118 H CB -0.108 29.733 29.762 0.131 0.000 1.709 118 H HN 0.475 nan 8.280 nan 0.000 0.537 119 H N 0.671 119.740 119.070 -0.001 0.000 3.068 119 H HA 0.338 4.867 4.556 -0.046 0.000 0.342 119 H C -1.604 173.576 175.328 -0.247 0.000 1.284 119 H CA -0.644 55.275 56.048 -0.214 0.000 1.181 119 H CB 2.020 31.463 29.762 -0.531 0.000 1.898 119 H HN 0.423 nan 8.280 nan 0.000 0.540 120 A N 4.821 127.232 122.820 -0.682 0.000 2.412 120 A HA 0.458 4.752 4.320 -0.043 0.000 0.334 120 A C -1.011 176.414 177.584 -0.266 0.000 1.419 120 A CA -0.476 51.375 52.037 -0.310 0.000 0.930 120 A CB -0.767 18.103 19.000 -0.217 0.000 1.149 120 A HN 0.343 nan 8.150 nan 0.000 0.515 121 F N 0.487 120.522 119.950 0.142 0.000 2.382 121 F HA 0.357 4.860 4.527 -0.040 0.000 0.331 121 F C 1.033 176.894 175.800 0.101 0.000 1.121 121 F CA -0.126 57.993 58.000 0.199 0.000 1.183 121 F CB 0.836 39.986 39.000 0.250 0.000 1.207 121 F HN 0.544 nan 8.300 nan 0.000 0.555 122 E N 0.847 121.214 120.200 0.279 0.000 2.324 122 E HA 0.470 4.794 4.350 -0.043 0.000 0.271 122 E C -0.003 176.667 176.600 0.117 0.000 1.028 122 E CA 0.165 56.661 56.400 0.161 0.000 0.890 122 E CB 0.582 30.357 29.700 0.126 0.000 1.004 122 E HN 0.720 nan 8.360 nan 0.000 0.431 123 G N 2.435 111.257 108.800 0.035 0.000 2.684 123 G HA2 0.392 4.326 3.960 -0.043 0.000 0.290 123 G HA3 0.392 4.326 3.960 -0.043 0.000 0.290 123 G C -0.780 174.032 174.900 -0.147 0.000 1.425 123 G CA -0.420 44.612 45.100 -0.113 0.000 0.822 123 G HN 0.562 nan 8.290 nan 0.000 0.482 124 D N -2.083 118.191 120.400 -0.210 0.000 2.510 124 D HA 0.201 4.815 4.640 -0.043 0.000 0.234 124 D C 0.437 176.672 176.300 -0.109 0.000 1.178 124 D CA 0.147 54.100 54.000 -0.077 0.000 0.816 124 D CB 0.933 41.727 40.800 -0.010 0.000 1.143 124 D HN 0.331 nan 8.370 nan 0.000 0.526 125 T N 0.225 114.574 114.554 -0.343 0.000 2.848 125 T HA 0.593 4.917 4.350 -0.043 0.000 0.285 125 T C -1.195 173.303 174.700 -0.337 0.000 0.995 125 T CA -0.459 61.537 62.100 -0.173 0.000 0.970 125 T CB 1.305 70.126 68.868 -0.078 0.000 0.976 125 T HN -0.075 nan 8.240 nan 0.000 0.441 126 F N 1.375 121.394 119.950 0.115 0.000 2.563 126 F HA 0.611 5.120 4.527 -0.030 0.000 0.316 126 F C -0.318 175.613 175.800 0.219 0.000 1.076 126 F CA -1.455 56.637 58.000 0.152 0.000 0.921 126 F CB 1.329 40.390 39.000 0.101 0.000 1.209 126 F HN 0.502 nan 8.300 nan 0.000 0.462 127 F N 5.960 126.067 119.950 0.262 0.000 2.438 127 F HA 0.435 4.933 4.527 -0.048 0.000 0.356 127 F C -2.064 173.818 175.800 0.137 0.000 1.099 127 F CA -2.960 55.127 58.000 0.145 0.000 1.185 127 F CB 0.361 39.373 39.000 0.019 0.000 1.115 127 F HN 0.159 nan 8.300 nan 0.000 0.526 128 P HA -0.042 nan 4.420 nan 0.000 0.267 128 P C -0.652 176.396 177.300 -0.421 0.000 1.200 128 P CA 0.014 62.907 63.100 -0.346 0.000 0.772 128 P CB 0.504 32.033 31.700 -0.285 0.000 0.855 129 E N 1.974 122.047 120.200 -0.212 0.000 2.415 129 E HA 0.124 4.448 4.350 -0.043 0.000 0.262 129 E C 0.124 176.599 176.600 -0.207 0.000 1.038 129 E CA 0.629 56.928 56.400 -0.168 0.000 0.921 129 E CB 0.217 29.849 29.700 -0.114 0.000 0.950 129 E HN 0.449 nan 8.360 nan 0.000 0.438 130 M N 1.677 121.157 119.600 -0.199 0.000 2.393 130 M HA 0.158 4.612 4.480 -0.043 0.000 0.299 130 M C -0.386 175.800 176.300 -0.190 0.000 1.103 130 M CA -0.812 54.355 55.300 -0.223 0.000 0.910 130 M CB 2.188 34.589 32.600 -0.333 0.000 1.659 130 M HN 0.191 nan 8.290 nan 0.000 0.445 131 D N 3.631 123.957 120.400 -0.123 0.000 2.338 131 D HA 0.148 4.762 4.640 -0.043 0.000 0.255 131 D C 0.290 176.558 176.300 -0.054 0.000 1.237 131 D CA 0.051 54.014 54.000 -0.062 0.000 0.883 131 D CB 0.983 41.782 40.800 -0.001 0.000 1.087 131 D HN 0.507 nan 8.370 nan 0.000 0.485 132 M N 2.059 121.606 119.600 -0.088 0.000 2.561 132 M HA 0.015 4.469 4.480 -0.043 0.000 0.238 132 M C 0.538 176.981 176.300 0.239 0.000 1.131 132 M CA 0.180 55.445 55.300 -0.059 0.000 1.046 132 M CB -0.916 31.557 32.600 -0.211 0.000 1.532 132 M HN 0.140 nan 8.290 nan 0.000 0.497 133 T N 2.550 117.208 114.554 0.173 0.000 2.928 133 T HA 0.109 4.433 4.350 -0.043 0.000 0.305 133 T C 0.741 175.552 174.700 0.185 0.000 1.035 133 T CA 0.262 62.448 62.100 0.144 0.000 1.145 133 T CB 0.080 68.993 68.868 0.075 0.000 0.963 133 T HN 0.502 nan 8.240 nan 0.000 0.545 134 N N -1.030 117.731 118.700 0.102 0.000 2.948 134 N HA -0.140 4.574 4.740 -0.043 0.000 0.239 134 N C -1.141 174.314 175.510 -0.092 0.000 0.954 134 N CA 0.952 53.995 53.050 -0.012 0.000 0.941 134 N CB -1.358 37.079 38.487 -0.083 0.000 1.101 134 N HN 0.689 nan 8.380 nan 0.000 0.579 135 W N 1.424 122.736 121.300 0.020 0.000 2.573 135 W HA 0.568 5.204 4.660 -0.041 0.000 0.326 135 W C 0.301 176.886 176.519 0.110 0.000 1.049 135 W CA -0.559 56.820 57.345 0.057 0.000 1.220 135 W CB 1.178 30.649 29.460 0.018 0.000 1.373 135 W HN -0.167 nan 8.180 nan 0.000 0.507 136 K N 2.406 123.029 120.400 0.371 0.000 2.345 136 K HA 0.216 4.511 4.320 -0.043 0.000 0.255 136 K C -0.558 176.241 176.600 0.331 0.000 0.934 136 K CA -0.641 55.812 56.287 0.277 0.000 0.801 136 K CB 1.483 34.068 32.500 0.142 0.000 1.137 136 K HN 0.546 nan 8.250 nan 0.000 0.424 137 E N 3.355 123.714 120.200 0.264 0.000 2.299 137 E HA 0.028 4.352 4.350 -0.043 0.000 0.272 137 E C 0.477 177.087 176.600 0.018 0.000 1.043 137 E CA -0.182 56.215 56.400 -0.004 0.000 0.895 137 E CB 0.763 30.417 29.700 -0.077 0.000 1.011 137 E HN 0.513 nan 8.360 nan 0.000 0.432 138 V N 2.814 122.734 119.914 0.010 0.000 3.605 138 V HA 0.403 4.497 4.120 -0.043 0.000 0.284 138 V C -0.166 176.033 176.094 0.174 0.000 1.386 138 V CA -0.268 62.080 62.300 0.080 0.000 1.053 138 V CB -0.190 31.683 31.823 0.082 0.000 0.857 138 V HN 0.491 nan 8.190 nan 0.000 0.436 139 F N -0.271 119.635 119.950 -0.073 0.000 2.654 139 F HA 0.736 5.236 4.527 -0.044 0.000 0.314 139 F C -1.613 174.138 175.800 -0.081 0.000 1.116 139 F CA -0.767 57.207 58.000 -0.042 0.000 1.017 139 F CB 1.911 40.916 39.000 0.008 0.000 1.285 139 F HN -0.121 nan 8.300 nan 0.000 0.448 140 V N 5.770 125.154 119.914 -0.883 0.000 2.851 140 V HA 0.777 4.871 4.120 -0.043 0.000 0.307 140 V C -1.877 173.697 176.094 -0.867 0.000 1.129 140 V CA 0.019 61.857 62.300 -0.770 0.000 0.932 140 V CB 2.100 33.641 31.823 -0.471 0.000 1.024 140 V HN 0.936 nan 8.190 nan 0.000 0.426 141 E N 4.383 124.237 120.200 -0.578 0.000 2.390 141 E HA 0.443 4.768 4.350 -0.043 0.000 0.280 141 E C -1.551 174.885 176.600 -0.273 0.000 0.992 141 E CA -1.062 55.148 56.400 -0.317 0.000 0.790 141 E CB 1.965 31.529 29.700 -0.227 0.000 1.248 141 E HN 0.586 nan 8.360 nan 0.000 0.447 142 K N 1.431 121.598 120.400 -0.388 0.000 2.350 142 K HA 0.287 4.581 4.320 -0.043 0.000 0.279 142 K C 0.217 176.345 176.600 -0.787 0.000 1.027 142 K CA 0.214 55.944 56.287 -0.928 0.000 0.969 142 K CB 0.615 32.655 32.500 -0.767 0.000 0.954 142 K HN 0.646 nan 8.250 nan 0.000 0.474 143 G N 2.991 111.031 108.800 -1.267 0.000 2.599 143 G HA2 0.146 4.080 3.960 -0.043 0.000 0.264 143 G HA3 0.146 4.080 3.960 -0.043 0.000 0.264 143 G C -0.578 173.764 174.900 -0.931 0.000 1.200 143 G CA -0.777 43.518 45.100 -1.342 0.000 0.896 143 G HN 0.633 nan 8.290 nan 0.000 0.536 144 L N 1.048 122.005 121.223 -0.445 0.000 2.369 144 L HA 0.257 4.571 4.340 -0.043 0.000 0.279 144 L C -0.127 176.689 176.870 -0.090 0.000 1.108 144 L CA 0.029 54.766 54.840 -0.172 0.000 0.852 144 L CB 0.389 42.460 42.059 0.020 0.000 1.169 144 L HN 0.357 nan 8.230 nan 0.000 0.452 145 T N 4.288 118.762 114.554 -0.134 0.000 2.749 145 T HA 0.469 4.793 4.350 -0.043 0.000 0.287 145 T C -0.532 174.152 174.700 -0.026 0.000 0.970 145 T CA -0.578 61.501 62.100 -0.035 0.000 0.980 145 T CB 1.233 70.049 68.868 -0.087 0.000 0.924 145 T HN 0.756 nan 8.240 nan 0.000 0.456 146 D N 1.198 121.598 120.400 0.000 0.000 2.946 146 D HA 0.189 4.803 4.640 -0.043 0.000 0.337 146 D C 0.603 176.891 176.300 -0.020 0.000 1.332 146 D CA -0.774 53.219 54.000 -0.012 0.000 0.935 146 D CB 0.337 41.136 40.800 -0.001 0.000 1.440 146 D HN 0.286 nan 8.370 nan 0.000 0.540 147 E N -0.770 119.419 120.200 -0.019 0.000 2.265 147 E HA -0.087 4.237 4.350 -0.043 0.000 0.196 147 E C 1.110 177.697 176.600 -0.021 0.000 0.996 147 E CA 0.749 57.133 56.400 -0.026 0.000 0.832 147 E CB 0.099 29.788 29.700 -0.019 0.000 0.756 147 E HN 0.236 nan 8.360 nan 0.000 0.491 148 K N 0.225 120.624 120.400 -0.001 0.000 2.356 148 K HA 0.103 4.397 4.320 -0.043 0.000 0.195 148 K C 0.285 176.899 176.600 0.023 0.000 1.037 148 K CA 0.288 56.583 56.287 0.013 0.000 1.014 148 K CB 0.431 32.947 32.500 0.027 0.000 0.815 148 K HN 0.044 nan 8.250 nan 0.000 0.507 149 N N 1.978 120.692 118.700 0.024 0.000 2.762 149 N HA 0.127 4.841 4.740 -0.043 0.000 0.252 149 N C -2.458 173.053 175.510 0.002 0.000 1.269 149 N CA -0.955 52.128 53.050 0.056 0.000 0.799 149 N CB 1.847 40.425 38.487 0.152 0.000 1.173 149 N HN -0.078 nan 8.380 nan 0.000 0.516 150 P HA 0.066 nan 4.420 nan 0.000 0.255 150 P C -0.730 176.243 177.300 -0.545 0.000 1.301 150 P CA 0.417 63.295 63.100 -0.370 0.000 0.817 150 P CB -0.037 31.360 31.700 -0.505 0.000 1.259 151 Y N -1.341 118.980 120.300 0.035 0.000 2.598 151 Y HA 0.450 4.975 4.550 -0.042 0.000 0.340 151 Y C 1.003 176.976 175.900 0.120 0.000 1.038 151 Y CA -0.981 57.146 58.100 0.044 0.000 1.100 151 Y CB 0.637 39.098 38.460 0.002 0.000 1.281 151 Y HN -0.425 nan 8.280 nan 0.000 0.488 152 T N 2.548 117.240 114.554 0.231 0.000 2.817 152 T HA 0.477 4.801 4.350 -0.043 0.000 0.293 152 T C -1.273 173.438 174.700 0.019 0.000 0.964 152 T CA -0.418 61.693 62.100 0.019 0.000 1.085 152 T CB -0.273 68.567 68.868 -0.047 0.000 0.921 152 T HN 0.557 nan 8.240 nan 0.000 0.502 153 Y N 0.242 120.288 120.300 -0.424 0.000 2.592 153 Y HA 0.691 5.218 4.550 -0.038 0.000 0.334 153 Y C -2.127 173.390 175.900 -0.639 0.000 1.136 153 Y CA -1.806 56.050 58.100 -0.408 0.000 1.042 153 Y CB 1.107 39.358 38.460 -0.348 0.000 1.325 153 Y HN 0.473 nan 8.280 nan 0.000 0.457 154 Y N 1.096 121.184 120.300 -0.353 0.000 2.425 154 Y HA 0.496 5.019 4.550 -0.044 0.000 0.344 154 Y C -1.145 174.523 175.900 -0.386 0.000 0.969 154 Y CA -1.461 56.360 58.100 -0.466 0.000 1.052 154 Y CB 1.756 40.026 38.460 -0.317 0.000 1.215 154 Y HN 0.622 nan 8.280 nan 0.000 0.451 155 Y N 3.232 123.427 120.300 -0.176 0.000 2.336 155 Y HA 0.316 4.839 4.550 -0.045 0.000 0.335 155 Y C 0.300 176.088 175.900 -0.186 0.000 1.046 155 Y CA -0.097 57.916 58.100 -0.146 0.000 1.198 155 Y CB 0.475 38.757 38.460 -0.296 0.000 1.182 155 Y HN 0.471 nan 8.280 nan 0.000 0.502 156 H N 2.205 121.406 119.070 0.217 0.000 2.572 156 H HA 0.580 5.110 4.556 -0.044 0.000 0.359 156 H C -1.167 174.201 175.328 0.067 0.000 1.134 156 H CA -0.829 55.246 56.048 0.045 0.000 1.187 156 H CB 2.311 32.075 29.762 0.004 0.000 1.597 156 H HN 0.364 nan 8.280 nan 0.000 0.524 157 V N 3.872 123.789 119.914 0.007 0.000 2.588 157 V HA 0.283 4.377 4.120 -0.043 0.000 0.304 157 V C -1.115 174.845 176.094 -0.223 0.000 1.042 157 V CA -0.816 61.454 62.300 -0.050 0.000 0.877 157 V CB 1.340 33.144 31.823 -0.032 0.000 0.996 157 V HN 0.602 nan 8.190 nan 0.000 0.425 158 Y N 1.669 122.056 120.300 0.144 0.000 2.446 158 Y HA 0.643 5.167 4.550 -0.044 0.000 0.345 158 Y C 0.217 176.359 175.900 0.404 0.000 0.984 158 Y CA -0.754 57.517 58.100 0.284 0.000 1.058 158 Y CB 2.078 40.715 38.460 0.296 0.000 1.220 158 Y HN 0.561 nan 8.280 nan 0.000 0.455 159 E N 2.088 122.564 120.200 0.461 0.000 2.222 159 E HA 0.264 4.588 4.350 -0.043 0.000 0.267 159 E C -1.000 175.492 176.600 -0.180 0.000 0.884 159 E CA -1.196 55.296 56.400 0.153 0.000 0.764 159 E CB 2.003 31.733 29.700 0.049 0.000 1.169 159 E HN 0.361 nan 8.360 nan 0.000 0.413 160 K N 2.185 122.101 120.400 -0.806 0.000 2.326 160 K HA 0.019 4.313 4.320 -0.043 0.000 0.275 160 K C 0.624 176.937 176.600 -0.478 0.000 1.018 160 K CA 0.030 55.645 56.287 -1.120 0.000 0.962 160 K CB 0.807 32.540 32.500 -1.279 0.000 0.953 160 K HN 0.491 nan 8.250 nan 0.000 0.475 161 Q N 1.752 121.329 119.800 -0.371 0.000 2.204 161 Q HA -0.086 4.228 4.340 -0.043 0.000 0.198 161 Q C 0.343 176.245 176.000 -0.163 0.000 0.946 161 Q CA 0.745 56.434 55.803 -0.190 0.000 0.859 161 Q CB -0.250 28.418 28.738 -0.117 0.000 0.946 161 Q HN 0.776 nan 8.270 nan 0.000 0.474 162 Q N 0.000 119.686 119.800 -0.190 0.000 2.315 162 Q HA 0.000 4.314 4.340 -0.043 0.000 0.214 162 Q CA 0.000 55.720 55.803 -0.139 0.000 1.022 162 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481