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 2bmx_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLLTIGDQFP AYQLTALIGG DLSKVDAKQP GDYFTTITSD EHPGKWRVVF DATA SEQUENCE FWPKDFTFVC PTEIAAFSKL NDEFEDRDAQ ILGVSIDSEF AHFQWRAQHN DATA SEQUENCE DLKTLPFPXL SDIKRELSQA AGVLNADGVA DRVTFIVDPN NEIQFVSATA DATA SEQUENCE GSVGRNVDEV LRVLDALQS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 L N 1.119 122.352 121.223 0.016 0.000 2.305 3 L HA 0.392 4.732 4.340 0.000 0.000 0.281 3 L C -0.547 176.377 176.870 0.091 0.000 1.085 3 L CA -0.562 54.308 54.840 0.051 0.000 0.813 3 L CB 0.211 42.279 42.059 0.015 0.000 1.157 3 L HN 0.246 nan 8.230 nan 0.000 0.436 4 L N 4.473 125.788 121.223 0.153 0.000 2.525 4 L HA 0.177 4.517 4.340 0.000 0.000 0.278 4 L C 0.725 177.748 176.870 0.255 0.000 1.218 4 L CA 0.781 55.730 54.840 0.182 0.000 0.878 4 L CB 0.209 42.364 42.059 0.159 0.000 1.127 4 L HN 0.921 nan 8.230 nan 0.000 0.492 5 T N 1.541 116.199 114.554 0.174 0.000 2.718 5 T HA 0.563 4.914 4.350 0.000 0.000 0.267 5 T C 0.150 174.947 174.700 0.163 0.000 0.957 5 T CA -1.121 61.069 62.100 0.148 0.000 1.025 5 T CB 0.660 69.578 68.868 0.082 0.000 1.355 5 T HN 0.173 nan 8.240 nan 0.000 0.572 6 I N 2.020 122.667 120.570 0.129 0.000 2.821 6 I HA 0.220 4.390 4.170 0.000 0.000 0.294 6 I C 1.834 178.015 176.117 0.107 0.000 1.210 6 I CA 1.417 62.794 61.300 0.129 0.000 1.430 6 I CB -1.002 37.062 38.000 0.107 0.000 1.356 6 I HN 1.173 nan 8.210 nan 0.000 0.563 7 G N 5.154 114.018 108.800 0.108 0.000 2.268 7 G HA2 -0.216 3.744 3.960 0.000 0.000 0.240 7 G HA3 -0.216 3.744 3.960 0.000 0.000 0.240 7 G C 0.171 175.117 174.900 0.077 0.000 1.010 7 G CA -0.072 45.076 45.100 0.080 0.000 0.618 7 G HN 0.553 nan 8.290 nan 0.000 0.516 8 D N 1.595 122.052 120.400 0.096 0.000 2.362 8 D HA 0.401 5.041 4.640 0.000 0.000 0.242 8 D C 0.708 177.066 176.300 0.097 0.000 1.132 8 D CA 0.139 54.190 54.000 0.085 0.000 0.907 8 D CB 0.497 41.350 40.800 0.090 0.000 1.195 8 D HN 0.231 nan 8.370 nan 0.000 0.429 9 Q N 0.960 120.799 119.800 0.064 0.000 2.296 9 Q HA 0.132 4.472 4.340 0.000 0.000 0.262 9 Q C -0.251 175.796 176.000 0.079 0.000 0.981 9 Q CA -0.264 55.581 55.803 0.069 0.000 0.905 9 Q CB 0.575 29.328 28.738 0.026 0.000 1.186 9 Q HN 0.350 nan 8.270 nan 0.000 0.399 10 F N 4.816 124.751 119.950 -0.025 0.000 2.518 10 F HA 0.159 4.687 4.527 0.000 0.000 0.359 10 F C -1.781 174.009 175.800 -0.017 0.000 1.118 10 F CA -1.754 56.213 58.000 -0.055 0.000 1.287 10 F CB 0.422 39.400 39.000 -0.037 0.000 1.132 10 F HN 0.368 nan 8.300 nan 0.000 0.587 11 P HA 0.158 nan 4.420 nan 0.000 0.268 11 P C -1.143 176.102 177.300 -0.092 0.000 1.205 11 P CA -0.162 62.748 63.100 -0.318 0.000 0.771 11 P CB 0.456 31.913 31.700 -0.405 0.000 0.858 12 A N 3.184 125.959 122.820 -0.075 0.000 2.466 12 A HA 0.462 4.782 4.320 0.000 0.000 0.238 12 A C -0.521 177.054 177.584 -0.015 0.000 1.074 12 A CA 0.548 52.514 52.037 -0.117 0.000 0.774 12 A CB -0.600 18.338 19.000 -0.103 0.000 1.015 12 A HN 0.633 nan 8.150 nan 0.000 0.498 13 Y N -2.508 117.788 120.300 -0.007 0.000 2.624 13 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 13 Y C -0.824 175.078 175.900 0.004 0.000 1.155 13 Y CA -0.973 57.123 58.100 -0.006 0.000 1.046 13 Y CB 1.342 39.809 38.460 0.012 0.000 1.316 13 Y HN 0.650 nan 8.280 nan 0.000 0.457 14 Q N 2.749 122.674 119.800 0.209 0.000 2.483 14 Q HA 0.630 4.970 4.340 0.000 0.000 0.245 14 Q C -2.428 173.650 176.000 0.130 0.000 0.902 14 Q CA -0.371 55.512 55.803 0.134 0.000 0.767 14 Q CB 1.392 30.153 28.738 0.040 0.000 1.341 14 Q HN 0.890 nan 8.270 nan 0.000 0.453 15 L N 1.894 123.209 121.223 0.154 0.000 2.401 15 L HA 0.562 4.902 4.340 0.000 0.000 0.266 15 L C -0.017 176.891 176.870 0.064 0.000 0.991 15 L CA -1.011 53.878 54.840 0.080 0.000 0.818 15 L CB 2.418 44.508 42.059 0.051 0.000 1.321 15 L HN 0.490 nan 8.230 nan 0.000 0.413 16 T N 1.824 116.390 114.554 0.019 0.000 2.940 16 T HA 0.434 4.784 4.350 0.000 0.000 0.309 16 T C 0.057 174.792 174.700 0.058 0.000 1.056 16 T CA -0.161 61.946 62.100 0.011 0.000 1.137 16 T CB 0.942 69.756 68.868 -0.090 0.000 0.976 16 T HN 0.661 nan 8.240 nan 0.000 0.547 17 A N 2.562 125.463 122.820 0.135 0.000 2.475 17 A HA 0.694 5.014 4.320 0.000 0.000 0.301 17 A C -0.941 176.838 177.584 0.325 0.000 1.059 17 A CA -0.860 51.295 52.037 0.198 0.000 0.710 17 A CB 1.238 20.328 19.000 0.150 0.000 1.288 17 A HN 0.743 nan 8.150 nan 0.000 0.408 18 L N 3.526 124.962 121.223 0.355 0.000 2.313 18 L HA 0.505 4.845 4.340 0.000 0.000 0.282 18 L C 0.321 177.275 176.870 0.140 0.000 1.092 18 L CA -0.258 54.772 54.840 0.316 0.000 0.831 18 L CB -0.028 42.233 42.059 0.335 0.000 1.159 18 L HN 0.615 nan 8.230 nan 0.000 0.442 19 I N 2.284 122.909 120.570 0.091 0.000 2.892 19 I HA 0.412 4.582 4.170 0.000 0.000 0.287 19 I C 0.977 177.098 176.117 0.007 0.000 1.205 19 I CA -0.011 61.323 61.300 0.057 0.000 1.409 19 I CB 0.018 38.042 38.000 0.040 0.000 1.367 19 I HN 0.690 nan 8.210 nan 0.000 0.597 20 G N 2.532 111.331 108.800 -0.002 0.000 2.599 20 G HA2 0.530 4.490 3.960 0.000 0.000 0.264 20 G HA3 0.530 4.490 3.960 0.000 0.000 0.264 20 G C 0.107 174.972 174.900 -0.059 0.000 1.200 20 G CA -0.024 45.035 45.100 -0.069 0.000 0.896 20 G HN 1.554 nan 8.290 nan 0.000 0.536 21 G N -0.486 108.254 108.800 -0.100 0.000 2.661 21 G HA2 0.045 4.005 3.960 0.000 0.000 0.685 21 G HA3 0.045 4.005 3.960 0.000 0.000 0.685 21 G C -0.469 174.384 174.900 -0.078 0.000 1.298 21 G CA -0.051 45.008 45.100 -0.069 0.000 0.855 21 G HN 0.892 nan 8.290 nan 0.000 0.560 22 D N 0.013 120.378 120.400 -0.057 0.000 2.451 22 D HA 0.180 4.820 4.640 0.000 0.000 0.254 22 D C 1.737 178.025 176.300 -0.020 0.000 1.204 22 D CA -0.298 53.671 54.000 -0.053 0.000 0.896 22 D CB 0.879 41.659 40.800 -0.033 0.000 1.136 22 D HN 0.273 nan 8.370 nan 0.000 0.499 23 L N 4.108 125.303 121.223 -0.046 0.000 2.141 23 L HA -0.101 4.239 4.340 0.000 0.000 0.209 23 L C 2.704 179.634 176.870 0.099 0.000 1.094 23 L CA 1.827 56.681 54.840 0.025 0.000 0.763 23 L CB -1.319 40.638 42.059 -0.169 0.000 0.908 23 L HN 0.620 nan 8.230 nan 0.000 0.437 24 S N -0.365 115.349 115.700 0.024 0.000 2.500 24 S HA -0.132 4.338 4.470 0.000 0.000 0.239 24 S C 2.006 176.640 174.600 0.056 0.000 0.989 24 S CA 1.670 59.897 58.200 0.045 0.000 0.951 24 S CB -0.600 62.605 63.200 0.008 0.000 0.759 24 S HN 0.416 nan 8.310 nan 0.000 0.523 25 K N 0.228 120.656 120.400 0.047 0.000 2.374 25 K HA 0.745 5.065 4.320 0.000 0.000 0.196 25 K C 0.973 177.594 176.600 0.034 0.000 1.023 25 K CA 0.552 56.858 56.287 0.031 0.000 1.103 25 K CB -1.555 30.953 32.500 0.013 0.000 0.848 25 K HN 0.749 nan 8.250 nan 0.000 0.528 26 V N 0.545 120.501 119.914 0.069 0.000 3.751 26 V HA 0.516 4.636 4.120 0.000 0.000 0.274 26 V C 0.477 176.548 176.094 -0.038 0.000 0.960 26 V CA 0.059 62.367 62.300 0.013 0.000 0.960 26 V CB -0.063 31.778 31.823 0.029 0.000 1.244 26 V HN 0.511 nan 8.190 nan 0.000 0.417 27 D N -0.122 120.190 120.400 -0.146 0.000 2.232 27 D HA 0.623 5.263 4.640 0.000 0.000 0.242 27 D C 0.554 176.779 176.300 -0.125 0.000 1.093 27 D CA 0.007 53.935 54.000 -0.120 0.000 0.845 27 D CB 1.322 42.047 40.800 -0.126 0.000 1.124 27 D HN 1.598 nan 8.370 nan 0.000 0.467 28 A N 0.932 123.728 122.820 -0.040 0.000 2.081 28 A HA 0.427 4.747 4.320 0.000 0.000 0.213 28 A C 1.940 179.511 177.584 -0.022 0.000 1.374 28 A CA 1.474 53.510 52.037 -0.002 0.000 1.203 28 A CB -1.289 17.723 19.000 0.019 0.000 0.786 28 A HN 0.942 nan 8.150 nan 0.000 0.535 29 K N -1.233 119.122 120.400 -0.075 0.000 2.315 29 K HA 0.580 4.900 4.320 0.000 0.000 0.215 29 K C 1.003 177.581 176.600 -0.037 0.000 1.047 29 K CA 1.389 57.640 56.287 -0.060 0.000 1.020 29 K CB -0.737 31.711 32.500 -0.086 0.000 1.211 29 K HN 1.139 nan 8.250 nan 0.000 0.462 30 Q N 0.191 119.958 119.800 -0.053 0.000 2.399 30 Q HA 0.571 4.911 4.340 0.000 0.000 0.276 30 Q C -2.197 173.806 176.000 0.005 0.000 1.098 30 Q CA -0.952 54.851 55.803 -0.001 0.000 0.827 30 Q CB 1.197 29.944 28.738 0.016 0.000 1.386 30 Q HN 0.252 nan 8.270 nan 0.000 0.443 31 P HA -0.187 nan 4.420 nan 0.000 0.218 31 P C 1.425 178.898 177.300 0.289 0.000 1.150 31 P CA 2.110 65.363 63.100 0.255 0.000 0.841 31 P CB -0.061 31.821 31.700 0.303 0.000 0.784 32 G N -0.563 108.360 108.800 0.206 0.000 2.498 32 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 32 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 32 G C 0.948 175.883 174.900 0.058 0.000 1.119 32 G CA 0.645 45.880 45.100 0.225 0.000 0.766 32 G HN 0.223 nan 8.290 nan 0.000 0.552 33 D N -0.463 119.845 120.400 -0.152 0.000 2.264 33 D HA -0.057 4.583 4.640 0.000 0.000 0.208 33 D C 1.485 177.555 176.300 -0.384 0.000 0.966 33 D CA 0.610 54.439 54.000 -0.285 0.000 0.864 33 D CB -0.194 40.371 40.800 -0.392 0.000 0.933 33 D HN 0.568 nan 8.370 nan 0.000 0.499 34 Y N -1.134 118.971 120.300 -0.325 0.000 2.583 34 Y HA 0.139 4.689 4.550 0.000 0.000 0.293 34 Y C 0.170 175.658 175.900 -0.685 0.000 1.157 34 Y CA -0.057 57.693 58.100 -0.584 0.000 1.315 34 Y CB -0.079 37.875 38.460 -0.844 0.000 1.021 34 Y HN -0.149 nan 8.280 nan 0.000 0.536 35 F N -0.654 119.364 119.950 0.114 0.000 2.563 35 F HA 0.576 5.103 4.527 0.000 0.000 0.316 35 F C 0.115 175.932 175.800 0.029 0.000 1.076 35 F CA -1.150 56.881 58.000 0.052 0.000 0.921 35 F CB 2.027 41.012 39.000 -0.025 0.000 1.209 35 F HN -0.339 nan 8.300 nan 0.000 0.462 36 T N -2.477 112.206 114.554 0.215 0.000 2.841 36 T HA 0.507 4.857 4.350 0.000 0.000 0.296 36 T C -0.782 173.984 174.700 0.110 0.000 1.166 36 T CA -0.978 61.199 62.100 0.128 0.000 1.007 36 T CB 1.576 70.499 68.868 0.091 0.000 1.253 36 T HN 0.394 nan 8.240 nan 0.000 0.511 37 T N 1.701 116.301 114.554 0.076 0.000 2.817 37 T HA 0.544 4.894 4.350 0.000 0.000 0.293 37 T C -0.197 174.550 174.700 0.077 0.000 0.964 37 T CA -0.374 61.766 62.100 0.067 0.000 1.085 37 T CB -0.097 68.796 68.868 0.042 0.000 0.921 37 T HN 0.467 nan 8.240 nan 0.000 0.502 38 I N 2.867 123.504 120.570 0.111 0.000 2.389 38 I HA 0.277 4.448 4.170 0.000 0.000 0.288 38 I C 0.478 176.706 176.117 0.186 0.000 0.999 38 I CA -0.534 60.854 61.300 0.147 0.000 1.129 38 I CB 1.836 39.963 38.000 0.212 0.000 1.288 38 I HN 0.502 nan 8.210 nan 0.000 0.444 39 T N 2.927 117.522 114.554 0.068 0.000 2.929 39 T HA 0.108 4.458 4.350 0.000 0.000 0.284 39 T C 1.145 175.693 174.700 -0.253 0.000 1.014 39 T CA -0.487 61.574 62.100 -0.066 0.000 1.051 39 T CB 1.564 70.376 68.868 -0.093 0.000 1.028 39 T HN 0.752 nan 8.240 nan 0.000 0.485 40 S N 0.929 116.178 115.700 -0.752 0.000 2.595 40 S HA -0.062 4.408 4.470 0.000 0.000 0.235 40 S C 0.788 175.214 174.600 -0.290 0.000 0.974 40 S CA 0.713 58.410 58.200 -0.839 0.000 0.942 40 S CB -0.085 62.431 63.200 -1.140 0.000 0.766 40 S HN 0.611 nan 8.310 nan 0.000 0.536 41 D N 1.841 122.108 120.400 -0.221 0.000 2.369 41 D HA 0.044 4.685 4.640 0.000 0.000 0.211 41 D C 1.539 177.751 176.300 -0.147 0.000 1.077 41 D CA 0.388 54.304 54.000 -0.140 0.000 0.842 41 D CB 0.092 40.821 40.800 -0.118 0.000 0.947 41 D HN 0.904 nan 8.370 nan 0.000 0.509 42 E N -0.021 120.038 120.200 -0.234 0.000 2.479 42 E HA -0.049 4.301 4.350 0.000 0.000 0.193 42 E C 0.084 176.358 176.600 -0.543 0.000 1.049 42 E CA 0.228 56.414 56.400 -0.356 0.000 0.870 42 E CB 0.005 29.485 29.700 -0.366 0.000 0.944 42 E HN 0.198 nan 8.360 nan 0.000 0.492 43 H N 2.280 121.367 119.070 0.028 0.000 2.421 43 H HA 0.277 4.833 4.556 0.000 0.000 0.241 43 H C -2.258 173.087 175.328 0.029 0.000 1.428 43 H CA -2.133 53.940 56.048 0.043 0.000 1.136 43 H CB 0.118 29.920 29.762 0.067 0.000 1.612 43 H HN 0.256 nan 8.280 nan 0.000 0.537 44 P HA 0.062 nan 4.420 nan 0.000 0.268 44 P C 1.181 178.514 177.300 0.055 0.000 1.205 44 P CA 0.879 63.998 63.100 0.032 0.000 0.771 44 P CB 1.220 32.922 31.700 0.003 0.000 0.858 45 G N 1.295 110.116 108.800 0.035 0.000 2.199 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 45 G C 0.101 175.056 174.900 0.092 0.000 0.982 45 G CA -0.006 45.122 45.100 0.047 0.000 0.632 45 G HN 0.561 nan 8.290 nan 0.000 0.529 46 K N -0.215 120.254 120.400 0.115 0.000 2.123 46 K HA 0.512 4.832 4.320 0.000 0.000 0.259 46 K C -0.140 176.560 176.600 0.167 0.000 0.960 46 K CA -1.094 55.313 56.287 0.200 0.000 0.872 46 K CB 0.848 33.468 32.500 0.200 0.000 1.079 46 K HN 0.188 nan 8.250 nan 0.000 0.440 47 W N 1.692 123.028 121.300 0.060 0.000 2.170 47 W HA 0.240 4.900 4.660 0.000 0.000 0.336 47 W C 0.692 177.231 176.519 0.033 0.000 1.283 47 W CA -0.169 57.210 57.345 0.057 0.000 1.224 47 W CB 0.360 29.863 29.460 0.071 0.000 1.132 47 W HN 0.197 nan 8.180 nan 0.000 0.571 48 R N 1.493 122.118 120.500 0.208 0.000 2.393 48 R HA 0.491 4.831 4.340 0.000 0.000 0.315 48 R C -1.348 174.998 176.300 0.077 0.000 0.952 48 R CA -0.869 55.273 56.100 0.069 0.000 0.842 48 R CB 1.599 31.901 30.300 0.003 0.000 1.163 48 R HN 0.209 nan 8.270 nan 0.000 0.450 49 V N 4.918 124.857 119.914 0.041 0.000 2.288 49 V HA 0.206 4.326 4.120 0.000 0.000 0.266 49 V C -0.141 175.957 176.094 0.006 0.000 1.048 49 V CA -0.663 61.689 62.300 0.088 0.000 0.842 49 V CB 1.323 33.189 31.823 0.073 0.000 1.064 49 V HN 0.451 nan 8.190 nan 0.000 0.472 50 V N 6.805 126.755 119.914 0.060 0.000 2.364 50 V HA 0.507 4.627 4.120 0.000 0.000 0.272 50 V C -0.260 175.971 176.094 0.229 0.000 1.036 50 V CA -0.452 61.831 62.300 -0.029 0.000 0.880 50 V CB 0.826 32.536 31.823 -0.188 0.000 0.991 50 V HN 0.743 nan 8.190 nan 0.000 0.460 51 F N 3.758 123.633 119.950 -0.125 0.000 2.507 51 F HA 0.861 5.388 4.527 0.000 0.000 0.325 51 F C -1.205 174.629 175.800 0.057 0.000 1.116 51 F CA -1.285 56.783 58.000 0.112 0.000 0.930 51 F CB 1.155 40.249 39.000 0.157 0.000 1.146 51 F HN 0.268 nan 8.300 nan 0.000 0.447 52 F N 2.977 123.071 119.950 0.240 0.000 2.458 52 F HA 0.658 5.185 4.527 0.000 0.000 0.330 52 F C -0.752 175.222 175.800 0.290 0.000 1.082 52 F CA -0.857 57.154 58.000 0.019 0.000 0.995 52 F CB 1.588 40.621 39.000 0.055 0.000 1.170 52 F HN 0.791 nan 8.300 nan 0.000 0.478 53 W N 2.216 123.691 121.300 0.291 0.000 3.107 53 W HA 0.611 5.271 4.660 0.000 0.000 0.331 53 W C -2.766 173.868 176.519 0.192 0.000 1.204 53 W CA -2.180 55.319 57.345 0.256 0.000 1.184 53 W CB 0.178 29.805 29.460 0.278 0.000 1.421 53 W HN 0.095 nan 8.180 nan 0.000 0.544 54 P HA -0.089 nan 4.420 nan 0.000 0.213 54 P C -0.606 176.794 177.300 0.167 0.000 1.170 54 P CA 1.721 64.932 63.100 0.185 0.000 0.893 54 P CB 0.335 32.143 31.700 0.180 0.000 0.784 55 K N -0.366 120.214 120.400 0.300 0.000 2.535 55 K HA 0.244 4.564 4.320 0.000 0.000 0.250 55 K C -1.028 175.651 176.600 0.132 0.000 0.948 55 K CA -0.786 55.617 56.287 0.193 0.000 0.796 55 K CB 1.742 34.313 32.500 0.118 0.000 1.216 55 K HN -0.181 nan 8.250 nan 0.000 0.432 56 D N 1.141 121.511 120.400 -0.050 0.000 2.406 56 D HA 0.001 4.641 4.640 0.000 0.000 0.234 56 D C 0.332 176.022 176.300 -1.017 0.000 1.196 56 D CA 0.843 54.208 54.000 -1.058 0.000 0.881 56 D CB 0.033 40.215 40.800 -1.030 0.000 1.205 56 D HN 0.558 nan 8.370 nan 0.000 0.453 57 F N -2.313 116.697 119.950 -1.567 0.000 2.965 57 F HA -0.258 4.269 4.527 0.000 0.000 0.287 57 F C 0.680 176.344 175.800 -0.227 0.000 0.790 57 F CA 0.343 57.941 58.000 -0.670 0.000 1.279 57 F CB -1.964 36.819 39.000 -0.362 0.000 1.409 57 F HN 0.167 nan 8.300 nan 0.000 0.446 58 T N -0.449 114.050 114.554 -0.092 0.000 2.932 58 T HA 0.529 4.879 4.350 0.000 0.000 0.289 58 T C -0.489 174.314 174.700 0.172 0.000 1.039 58 T CA -0.492 61.666 62.100 0.096 0.000 1.024 58 T CB 1.122 70.044 68.868 0.089 0.000 1.090 58 T HN 0.068 nan 8.240 nan 0.000 0.496 59 F N 3.634 123.657 119.950 0.121 0.000 2.533 59 F HA 0.338 4.865 4.527 0.000 0.000 0.378 59 F C 0.465 176.322 175.800 0.094 0.000 1.070 59 F CA 0.081 58.142 58.000 0.102 0.000 1.172 59 F CB 0.287 39.330 39.000 0.070 0.000 1.085 59 F HN 0.198 nan 8.300 nan 0.000 0.552 60 V N 2.968 122.907 119.914 0.042 0.000 2.667 60 V HA 0.517 4.638 4.120 0.000 0.000 0.308 60 V C -0.330 175.792 176.094 0.047 0.000 1.048 60 V CA -1.412 60.914 62.300 0.044 0.000 0.928 60 V CB 0.851 32.634 31.823 -0.067 0.000 1.004 60 V HN 0.830 nan 8.190 nan 0.000 0.444 61 C N 2.381 121.726 119.300 0.074 0.000 2.369 61 C HA 0.547 5.007 4.460 0.000 0.000 0.358 61 C C -0.779 174.215 174.990 0.006 0.000 1.274 61 C CA -1.354 57.719 59.018 0.092 0.000 1.935 61 C CB 0.415 28.203 27.740 0.079 0.000 2.431 61 C HN 0.778 nan 8.230 nan 0.000 0.545 62 P HA -0.136 nan 4.420 nan 0.000 0.217 62 P C 1.565 178.845 177.300 -0.033 0.000 1.148 62 P CA 1.838 64.922 63.100 -0.027 0.000 0.834 62 P CB -0.011 31.692 31.700 0.006 0.000 0.783 63 T N -0.804 113.739 114.554 -0.018 0.000 2.978 63 T HA -0.085 4.265 4.350 0.000 0.000 0.262 63 T C 1.749 176.423 174.700 -0.042 0.000 1.063 63 T CA 1.271 63.355 62.100 -0.027 0.000 1.140 63 T CB -0.411 68.445 68.868 -0.021 0.000 0.886 63 T HN 0.426 nan 8.240 nan 0.000 0.470 64 E N 1.226 121.400 120.200 -0.044 0.000 2.072 64 E HA -0.094 4.256 4.350 0.000 0.000 0.191 64 E C 1.951 178.517 176.600 -0.056 0.000 0.985 64 E CA 0.993 57.351 56.400 -0.069 0.000 0.801 64 E CB -0.402 29.263 29.700 -0.059 0.000 0.750 64 E HN 0.201 nan 8.360 nan 0.000 0.452 65 I N 1.636 122.178 120.570 -0.047 0.000 2.233 65 I HA -0.084 4.086 4.170 0.000 0.000 0.243 65 I C 2.510 178.617 176.117 -0.017 0.000 1.093 65 I CA 1.176 62.456 61.300 -0.033 0.000 1.380 65 I CB -1.427 36.501 38.000 -0.121 0.000 1.067 65 I HN 0.321 nan 8.210 nan 0.000 0.413 66 A N 0.557 123.354 122.820 -0.038 0.000 1.997 66 A HA -0.222 4.098 4.320 0.000 0.000 0.221 66 A C 2.385 179.964 177.584 -0.009 0.000 1.172 66 A CA 2.214 54.236 52.037 -0.026 0.000 0.645 66 A CB -0.730 18.250 19.000 -0.032 0.000 0.813 66 A HN 0.460 nan 8.150 nan 0.000 0.454 67 A N -1.183 121.625 122.820 -0.021 0.000 1.991 67 A HA 0.308 4.628 4.320 0.000 0.000 0.217 67 A C 1.696 179.306 177.584 0.042 0.000 1.487 67 A CA 0.955 52.979 52.037 -0.022 0.000 0.603 67 A CB -1.056 17.890 19.000 -0.090 0.000 1.112 67 A HN 0.359 nan 8.150 nan 0.000 0.492 68 F N 1.323 121.230 119.950 -0.072 0.000 2.053 68 F HA -0.321 4.206 4.527 0.000 0.000 0.295 68 F C 3.156 179.002 175.800 0.077 0.000 1.102 68 F CA 2.037 59.956 58.000 -0.135 0.000 1.225 68 F CB -0.876 37.938 39.000 -0.310 0.000 0.961 68 F HN 0.362 nan 8.300 nan 0.000 0.495 69 S N -0.262 115.672 115.700 0.390 0.000 2.345 69 S HA -0.172 4.298 4.470 0.000 0.000 0.220 69 S C 2.114 176.817 174.600 0.172 0.000 1.031 69 S CA 2.092 60.465 58.200 0.287 0.000 0.996 69 S CB -0.714 62.513 63.200 0.045 0.000 0.882 69 S HN 0.373 nan 8.310 nan 0.000 0.445 70 K N 0.767 121.227 120.400 0.101 0.000 2.487 70 K HA 0.494 4.814 4.320 0.000 0.000 0.192 70 K C 1.851 178.502 176.600 0.085 0.000 1.027 70 K CA 0.672 57.000 56.287 0.069 0.000 1.054 70 K CB -0.854 31.660 32.500 0.025 0.000 0.824 70 K HN 0.612 nan 8.250 nan 0.000 0.510 71 L N 0.098 121.400 121.223 0.133 0.000 2.567 71 L HA 0.052 4.392 4.340 0.000 0.000 0.225 71 L C 2.167 179.236 176.870 0.332 0.000 1.119 71 L CA 0.307 55.260 54.840 0.189 0.000 0.871 71 L CB -0.024 42.164 42.059 0.214 0.000 1.036 71 L HN 0.475 nan 8.230 nan 0.000 0.459 72 N N 0.809 119.676 118.700 0.278 0.000 2.094 72 N HA -0.258 4.482 4.740 0.000 0.000 0.191 72 N C 1.362 177.014 175.510 0.237 0.000 1.023 72 N CA 1.804 55.015 53.050 0.269 0.000 0.857 72 N CB 0.120 38.753 38.487 0.243 0.000 1.013 72 N HN 0.181 nan 8.380 nan 0.000 0.426 73 D N 0.054 120.548 120.400 0.157 0.000 2.178 73 D HA -0.111 4.529 4.640 0.000 0.000 0.201 73 D C 1.629 177.976 176.300 0.078 0.000 0.980 73 D CA 0.719 54.780 54.000 0.103 0.000 0.842 73 D CB -0.203 40.633 40.800 0.061 0.000 0.948 73 D HN 0.387 nan 8.370 nan 0.000 0.472 74 E N -0.378 119.861 120.200 0.064 0.000 2.152 74 E HA -0.085 4.265 4.350 0.000 0.000 0.192 74 E C 2.003 178.536 176.600 -0.112 0.000 0.983 74 E CA 0.339 56.702 56.400 -0.062 0.000 0.818 74 E CB -0.224 29.385 29.700 -0.152 0.000 0.758 74 E HN 0.381 nan 8.360 nan 0.000 0.467 75 F N 1.602 121.531 119.950 -0.034 0.000 2.163 75 F HA -0.071 4.456 4.527 0.000 0.000 0.297 75 F C 2.392 178.176 175.800 -0.025 0.000 1.094 75 F CA 0.947 58.924 58.000 -0.039 0.000 1.290 75 F CB -0.067 38.923 39.000 -0.016 0.000 1.017 75 F HN 0.001 nan 8.300 nan 0.000 0.483 76 E N 0.169 120.475 120.200 0.176 0.000 2.051 76 E HA -0.219 4.131 4.350 0.000 0.000 0.192 76 E C 1.642 178.280 176.600 0.063 0.000 0.991 76 E CA 1.462 57.928 56.400 0.110 0.000 0.799 76 E CB -0.285 29.473 29.700 0.098 0.000 0.748 76 E HN 0.329 nan 8.360 nan 0.000 0.449 77 D N 0.294 120.711 120.400 0.029 0.000 2.228 77 D HA -0.134 4.506 4.640 0.000 0.000 0.203 77 D C 1.170 177.452 176.300 -0.030 0.000 0.988 77 D CA 0.998 54.995 54.000 -0.005 0.000 0.864 77 D CB -0.093 40.689 40.800 -0.030 0.000 0.928 77 D HN 0.038 nan 8.370 nan 0.000 0.469 78 R N 0.523 120.990 120.500 -0.055 0.000 2.426 78 R HA 0.048 4.388 4.340 0.000 0.000 0.263 78 R C -0.381 175.882 176.300 -0.061 0.000 0.961 78 R CA -0.103 55.927 56.100 -0.117 0.000 1.086 78 R CB 0.387 30.545 30.300 -0.238 0.000 1.186 78 R HN -0.060 nan 8.270 nan 0.000 0.537 79 D N 0.199 120.625 120.400 0.042 0.000 2.772 79 D HA -0.181 4.460 4.640 0.000 0.000 0.233 79 D C -0.757 175.667 176.300 0.207 0.000 1.143 79 D CA 1.376 55.458 54.000 0.135 0.000 0.700 79 D CB -0.903 40.010 40.800 0.189 0.000 1.076 79 D HN 0.420 nan 8.370 nan 0.000 0.430 80 A N 0.491 123.410 122.820 0.165 0.000 2.342 80 A HA 0.597 4.918 4.320 0.000 0.000 0.323 80 A C 0.001 177.668 177.584 0.139 0.000 1.125 80 A CA -0.617 51.552 52.037 0.220 0.000 0.785 80 A CB 1.850 21.014 19.000 0.273 0.000 1.221 80 A HN 0.020 nan 8.150 nan 0.000 0.463 81 Q N 2.128 121.961 119.800 0.056 0.000 2.325 81 Q HA 0.589 4.929 4.340 0.000 0.000 0.262 81 Q C -1.236 174.653 176.000 -0.185 0.000 0.968 81 Q CA -0.073 55.665 55.803 -0.107 0.000 0.877 81 Q CB 0.573 29.118 28.738 -0.322 0.000 1.253 81 Q HN 0.623 nan 8.270 nan 0.000 0.448 82 I N 4.357 124.753 120.570 -0.290 0.000 2.441 82 I HA 0.191 4.361 4.170 0.000 0.000 0.287 82 I C -0.683 175.183 176.117 -0.417 0.000 1.049 82 I CA -0.512 60.469 61.300 -0.532 0.000 1.381 82 I CB 0.578 37.927 38.000 -1.085 0.000 1.409 82 I HN 0.423 nan 8.210 nan 0.000 0.523 83 L N 5.991 126.991 121.223 -0.372 0.000 2.406 83 L HA 0.524 4.864 4.340 0.000 0.000 0.272 83 L C 0.326 176.901 176.870 -0.492 0.000 0.980 83 L CA -0.322 54.352 54.840 -0.277 0.000 0.831 83 L CB 1.309 43.226 42.059 -0.238 0.000 1.253 83 L HN 0.616 nan 8.230 nan 0.000 0.406 84 G N 2.526 111.065 108.800 -0.435 0.000 2.395 84 G HA2 0.594 4.554 3.960 0.000 0.000 0.283 84 G HA3 0.594 4.554 3.960 0.000 0.000 0.283 84 G C -0.992 173.463 174.900 -0.741 0.000 1.178 84 G CA -0.262 44.344 45.100 -0.822 0.000 0.837 84 G HN 0.325 nan 8.290 nan 0.000 0.518 85 V N 1.086 120.306 119.914 -1.157 0.000 2.623 85 V HA 0.718 4.838 4.120 0.000 0.000 0.304 85 V C 0.010 175.336 176.094 -1.281 0.000 1.054 85 V CA -0.638 61.037 62.300 -1.040 0.000 0.882 85 V CB 1.255 32.393 31.823 -1.141 0.000 1.002 85 V HN 1.173 nan 8.190 nan 0.000 0.424 86 S N 3.803 118.970 115.700 -0.888 0.000 2.732 86 S HA 0.673 5.143 4.470 0.000 0.000 0.293 86 S C 0.430 174.895 174.600 -0.225 0.000 1.159 86 S CA -0.374 57.439 58.200 -0.645 0.000 0.847 86 S CB 1.829 64.489 63.200 -0.901 0.000 1.169 86 S HN 0.948 nan 8.310 nan 0.000 0.501 87 I N -1.449 119.039 120.570 -0.136 0.000 3.684 87 I HA 0.366 4.536 4.170 0.000 0.000 0.304 87 I C -0.314 175.753 176.117 -0.083 0.000 1.278 87 I CA -0.308 60.945 61.300 -0.079 0.000 1.272 87 I CB -0.865 37.111 38.000 -0.039 0.000 1.029 87 I HN 0.401 nan 8.210 nan 0.000 0.458 88 D N 2.183 122.529 120.400 -0.091 0.000 2.361 88 D HA 0.137 4.777 4.640 0.000 0.000 0.239 88 D C 0.762 176.897 176.300 -0.276 0.000 1.200 88 D CA 0.475 54.404 54.000 -0.117 0.000 0.915 88 D CB 0.623 41.392 40.800 -0.051 0.000 1.170 88 D HN 0.423 nan 8.370 nan 0.000 0.444 89 S N 0.482 116.071 115.700 -0.186 0.000 2.600 89 S HA -0.012 4.458 4.470 0.000 0.000 0.265 89 S C 1.226 175.600 174.600 -0.377 0.000 1.325 89 S CA -0.561 57.517 58.200 -0.203 0.000 1.002 89 S CB 1.063 64.257 63.200 -0.011 0.000 0.921 89 S HN 0.593 nan 8.310 nan 0.000 0.554 90 E N 0.987 120.955 120.200 -0.386 0.000 2.204 90 E HA -0.151 4.199 4.350 0.000 0.000 0.194 90 E C 1.277 177.785 176.600 -0.152 0.000 0.989 90 E CA 1.077 57.265 56.400 -0.354 0.000 0.824 90 E CB -0.558 28.742 29.700 -0.666 0.000 0.756 90 E HN 0.722 nan 8.360 nan 0.000 0.477 91 F N 1.956 121.892 119.950 -0.024 0.000 2.234 91 F HA 0.166 4.693 4.527 0.000 0.000 0.296 91 F C 2.774 178.758 175.800 0.307 0.000 1.089 91 F CA 0.831 58.932 58.000 0.168 0.000 1.343 91 F CB -0.724 38.293 39.000 0.028 0.000 1.040 91 F HN 0.110 nan 8.300 nan 0.000 0.498 92 A N -0.208 122.849 122.820 0.395 0.000 1.883 92 A HA -0.234 4.086 4.320 0.000 0.000 0.217 92 A C 1.956 179.818 177.584 0.463 0.000 1.186 92 A CA 1.976 54.295 52.037 0.470 0.000 0.624 92 A CB -1.391 17.816 19.000 0.345 0.000 0.822 92 A HN 0.510 nan 8.150 nan 0.000 0.444 93 H N -2.545 116.715 119.070 0.316 0.000 2.319 93 H HA -0.205 4.351 4.556 0.000 0.000 0.297 93 H C 1.990 177.502 175.328 0.306 0.000 1.097 93 H CA 1.599 57.838 56.048 0.317 0.000 1.285 93 H CB -0.258 29.672 29.762 0.280 0.000 1.368 93 H HN 0.617 nan 8.280 nan 0.000 0.495 94 F N 1.886 122.067 119.950 0.385 0.000 2.102 94 F HA -0.249 4.278 4.527 0.000 0.000 0.298 94 F C 2.447 178.364 175.800 0.194 0.000 1.105 94 F CA 1.241 59.379 58.000 0.230 0.000 1.239 94 F CB -0.071 39.104 39.000 0.292 0.000 0.991 94 F HN 0.052 nan 8.300 nan 0.000 0.474 95 Q N -0.494 119.600 119.800 0.490 0.000 2.084 95 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 95 Q C 2.050 178.262 176.000 0.353 0.000 0.978 95 Q CA 1.656 57.696 55.803 0.394 0.000 0.844 95 Q CB -1.212 27.850 28.738 0.539 0.000 0.898 95 Q HN 0.646 nan 8.270 nan 0.000 0.426 96 W N 2.162 123.535 121.300 0.122 0.000 2.335 96 W HA -0.130 4.530 4.660 0.000 0.000 0.311 96 W C 2.011 178.454 176.519 -0.127 0.000 1.213 96 W CA 1.249 58.535 57.345 -0.098 0.000 1.274 96 W CB -0.250 28.947 29.460 -0.438 0.000 1.148 96 W HN 0.060 nan 8.180 nan 0.000 0.498 97 R N -0.450 119.985 120.500 -0.107 0.000 2.148 97 R HA -0.003 4.337 4.340 0.000 0.000 0.223 97 R C 2.067 178.176 176.300 -0.319 0.000 1.088 97 R CA 1.202 57.124 56.100 -0.296 0.000 0.985 97 R CB -0.721 29.399 30.300 -0.300 0.000 0.880 97 R HN 0.179 nan 8.270 nan 0.000 0.451 98 A N 0.527 123.115 122.820 -0.387 0.000 2.123 98 A HA -0.045 4.275 4.320 0.000 0.000 0.214 98 A C 2.148 179.607 177.584 -0.209 0.000 1.152 98 A CA 1.283 53.077 52.037 -0.405 0.000 0.728 98 A CB -0.151 18.442 19.000 -0.678 0.000 0.814 98 A HN 0.394 nan 8.150 nan 0.000 0.464 99 Q N -1.079 118.625 119.800 -0.159 0.000 2.396 99 Q HA 0.138 4.478 4.340 0.000 0.000 0.220 99 Q C 0.588 176.458 176.000 -0.217 0.000 0.900 99 Q CA 0.375 56.082 55.803 -0.160 0.000 0.925 99 Q CB -0.357 28.299 28.738 -0.137 0.000 1.065 99 Q HN 0.747 nan 8.270 nan 0.000 0.535 100 H N 0.535 119.561 119.070 -0.073 0.000 2.517 100 H HA 0.291 4.848 4.556 0.000 0.000 0.317 100 H C 0.128 175.358 175.328 -0.163 0.000 1.080 100 H CA -0.909 55.060 56.048 -0.132 0.000 1.301 100 H CB 1.659 31.277 29.762 -0.241 0.000 1.425 100 H HN 0.350 nan 8.280 nan 0.000 0.471 101 N N 1.591 120.307 118.700 0.026 0.000 2.289 101 N HA -0.139 4.601 4.740 0.000 0.000 0.184 101 N C 0.866 176.329 175.510 -0.079 0.000 1.016 101 N CA 1.011 54.040 53.050 -0.035 0.000 0.872 101 N CB 0.298 38.774 38.487 -0.017 0.000 0.973 101 N HN 0.626 nan 8.380 nan 0.000 0.433 102 D N -0.974 119.361 120.400 -0.109 0.000 2.305 102 D HA -0.040 4.601 4.640 0.000 0.000 0.206 102 D C 1.284 177.456 176.300 -0.212 0.000 0.974 102 D CA 0.354 54.262 54.000 -0.153 0.000 0.871 102 D CB -0.079 40.616 40.800 -0.175 0.000 0.947 102 D HN 0.246 nan 8.370 nan 0.000 0.516 103 L N 0.287 121.350 121.223 -0.266 0.000 2.554 103 L HA 0.111 4.451 4.340 0.000 0.000 0.225 103 L C 2.686 179.381 176.870 -0.293 0.000 1.104 103 L CA 0.556 55.181 54.840 -0.360 0.000 0.866 103 L CB -0.331 41.394 42.059 -0.557 0.000 1.047 103 L HN -0.016 nan 8.230 nan 0.000 0.468 104 K N -0.985 119.286 120.400 -0.214 0.000 2.281 104 K HA -0.115 4.205 4.320 0.000 0.000 0.203 104 K C 2.066 178.562 176.600 -0.173 0.000 1.046 104 K CA 2.066 58.239 56.287 -0.189 0.000 0.938 104 K CB -1.087 31.330 32.500 -0.138 0.000 0.737 104 K HN 0.258 nan 8.250 nan 0.000 0.458 105 T N -0.089 114.364 114.554 -0.169 0.000 3.054 105 T HA 0.276 4.626 4.350 0.000 0.000 0.255 105 T C 0.339 174.937 174.700 -0.169 0.000 1.035 105 T CA -0.506 61.511 62.100 -0.137 0.000 0.941 105 T CB -0.366 68.445 68.868 -0.096 0.000 1.026 105 T HN 0.356 nan 8.240 nan 0.000 0.533 106 L N 3.831 124.898 121.223 -0.261 0.000 2.737 106 L HA 0.021 4.361 4.340 0.000 0.000 0.279 106 L C -1.541 175.101 176.870 -0.380 0.000 1.200 106 L CA 0.127 54.722 54.840 -0.409 0.000 0.952 106 L CB 0.922 42.624 42.059 -0.594 0.000 1.240 106 L HN 0.132 nan 8.230 nan 0.000 0.486 107 P HA 0.077 nan 4.420 nan 0.000 0.261 107 P C -0.612 176.691 177.300 0.005 0.000 1.268 107 P CA 0.273 63.324 63.100 -0.082 0.000 0.833 107 P CB 0.050 31.780 31.700 0.051 0.000 1.231 108 F N -2.188 117.735 119.950 -0.045 0.000 2.598 108 F HA 0.870 5.397 4.527 0.000 0.000 0.327 108 F C -2.830 172.941 175.800 -0.049 0.000 1.057 108 F CA -3.604 54.366 58.000 -0.050 0.000 0.957 108 F CB -0.500 38.450 39.000 -0.082 0.000 1.278 108 F HN -0.409 nan 8.300 nan 0.000 0.484 112 S N 0.520 116.268 115.700 0.081 0.000 2.404 112 S HA 0.215 4.685 4.470 0.000 0.000 0.309 112 S C -0.199 174.359 174.600 -0.071 0.000 1.076 112 S CA -0.329 57.845 58.200 -0.043 0.000 1.095 112 S CB 0.414 63.516 63.200 -0.162 0.000 0.972 112 S HN 0.642 nan 8.310 nan 0.000 0.484 113 D N 4.957 125.306 120.400 -0.085 0.000 2.994 113 D HA 0.144 4.784 4.640 0.000 0.000 0.240 113 D C 1.087 177.357 176.300 -0.050 0.000 1.195 113 D CA -0.090 53.873 54.000 -0.061 0.000 0.957 113 D CB -0.517 40.255 40.800 -0.047 0.000 1.105 113 D HN 0.674 nan 8.370 nan 0.000 0.477 114 I N 0.388 120.924 120.570 -0.056 0.000 2.454 114 I HA -0.172 3.998 4.170 0.000 0.000 0.254 114 I C 1.515 177.613 176.117 -0.031 0.000 1.156 114 I CA 1.005 62.275 61.300 -0.050 0.000 1.433 114 I CB 0.271 38.235 38.000 -0.059 0.000 1.082 114 I HN 0.061 nan 8.210 nan 0.000 0.432 115 K N 0.222 120.608 120.400 -0.023 0.000 2.374 115 K HA 0.168 4.488 4.320 0.000 0.000 0.196 115 K C 0.429 177.020 176.600 -0.015 0.000 1.023 115 K CA -0.102 56.176 56.287 -0.016 0.000 1.103 115 K CB 0.397 32.889 32.500 -0.012 0.000 0.848 115 K HN 0.065 nan 8.250 nan 0.000 0.528 116 R N 0.011 120.502 120.500 -0.015 0.000 3.953 116 R HA -0.231 4.109 4.340 0.000 0.000 0.340 116 R C 0.406 176.699 176.300 -0.012 0.000 1.195 116 R CA 1.091 57.184 56.100 -0.012 0.000 0.929 116 R CB -2.005 28.286 30.300 -0.015 0.000 1.402 116 R HN 0.378 nan 8.270 nan 0.000 0.540 117 E N -0.079 120.115 120.200 -0.009 0.000 2.072 117 E HA -0.164 4.186 4.350 0.000 0.000 0.191 117 E C 1.775 178.365 176.600 -0.017 0.000 0.985 117 E CA 1.393 57.785 56.400 -0.012 0.000 0.801 117 E CB -0.049 29.648 29.700 -0.004 0.000 0.750 117 E HN 0.263 nan 8.360 nan 0.000 0.452 118 L N 0.830 122.056 121.223 0.004 0.000 2.023 118 L HA -0.086 4.254 4.340 0.000 0.000 0.205 118 L C 2.155 179.025 176.870 0.000 0.000 1.073 118 L CA 1.747 56.590 54.840 0.004 0.000 0.745 118 L CB -0.616 41.456 42.059 0.021 0.000 0.900 118 L HN -0.098 nan 8.230 nan 0.000 0.435 119 S N -0.503 115.233 115.700 0.060 0.000 2.374 119 S HA -0.313 4.157 4.470 0.000 0.000 0.227 119 S C 1.857 176.386 174.600 -0.118 0.000 1.037 119 S CA 1.696 59.864 58.200 -0.052 0.000 1.024 119 S CB -0.412 62.784 63.200 -0.006 0.000 0.861 119 S HN 0.638 nan 8.310 nan 0.000 0.456 120 Q N 1.593 121.350 119.800 -0.072 0.000 2.046 120 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 120 Q C 2.069 178.016 176.000 -0.089 0.000 0.975 120 Q CA 1.775 57.535 55.803 -0.071 0.000 0.836 120 Q CB -0.673 28.036 28.738 -0.047 0.000 0.896 120 Q HN 0.452 nan 8.270 nan 0.000 0.428 121 A N 0.140 122.898 122.820 -0.102 0.000 1.969 121 A HA 0.052 4.372 4.320 0.000 0.000 0.218 121 A C 2.178 179.653 177.584 -0.181 0.000 1.169 121 A CA 1.576 53.537 52.037 -0.127 0.000 0.635 121 A CB -0.895 18.024 19.000 -0.134 0.000 0.810 121 A HN 0.529 nan 8.150 nan 0.000 0.445 122 A N -1.931 120.750 122.820 -0.231 0.000 2.169 122 A HA 0.402 4.722 4.320 0.000 0.000 0.212 122 A C 1.810 179.340 177.584 -0.089 0.000 1.153 122 A CA 1.249 53.125 52.037 -0.268 0.000 0.756 122 A CB -0.778 17.975 19.000 -0.411 0.000 0.813 122 A HN 1.864 nan 8.150 nan 0.000 0.471 123 G N -1.348 107.395 108.800 -0.095 0.000 2.132 123 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 123 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 123 G C 0.945 175.802 174.900 -0.073 0.000 0.989 123 G CA 0.853 45.922 45.100 -0.052 0.000 0.676 123 G HN 1.566 nan 8.290 nan 0.000 0.522 124 V N -2.669 117.150 119.914 -0.159 0.000 3.565 124 V HA 0.611 4.731 4.120 0.000 0.000 0.260 124 V C 1.364 177.368 176.094 -0.150 0.000 1.231 124 V CA 0.586 62.758 62.300 -0.213 0.000 1.100 124 V CB 0.132 31.645 31.823 -0.516 0.000 0.807 124 V HN 0.514 nan 8.190 nan 0.000 0.454 125 L N 4.233 125.384 121.223 -0.120 0.000 2.499 125 L HA 0.326 4.666 4.340 0.000 0.000 0.273 125 L C 0.312 177.157 176.870 -0.042 0.000 1.195 125 L CA 0.597 55.398 54.840 -0.066 0.000 0.882 125 L CB 0.226 42.254 42.059 -0.051 0.000 1.133 125 L HN 0.809 nan 8.230 nan 0.000 0.483 126 N N 3.593 122.279 118.700 -0.023 0.000 2.813 126 N HA 0.477 5.217 4.740 0.000 0.000 0.320 126 N C 0.352 175.859 175.510 -0.004 0.000 1.315 126 N CA -0.170 52.873 53.050 -0.011 0.000 0.871 126 N CB 0.558 39.045 38.487 0.001 0.000 1.241 126 N HN 0.451 nan 8.380 nan 0.000 0.602 127 A N -1.172 121.648 122.820 0.001 0.000 2.168 127 A HA -0.040 4.280 4.320 0.000 0.000 0.215 127 A C 0.766 178.354 177.584 0.007 0.000 1.152 127 A CA 1.008 53.047 52.037 0.003 0.000 0.716 127 A CB -0.578 18.425 19.000 0.004 0.000 0.794 127 A HN 0.677 nan 8.150 nan 0.000 0.465 128 D N -1.227 119.180 120.400 0.012 0.000 2.350 128 D HA 0.216 4.857 4.640 0.000 0.000 0.213 128 D C 1.320 177.628 176.300 0.014 0.000 1.031 128 D CA 1.085 55.095 54.000 0.016 0.000 0.861 128 D CB 0.293 41.109 40.800 0.026 0.000 0.926 128 D HN 0.567 nan 8.370 nan 0.000 0.520 129 G N 0.879 109.684 108.800 0.008 0.000 2.144 129 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 129 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 129 G C 0.360 175.262 174.900 0.005 0.000 0.988 129 G CA 0.408 45.510 45.100 0.004 0.000 0.659 129 G HN 0.405 nan 8.290 nan 0.000 0.522 130 V N -3.002 116.918 119.914 0.011 0.000 3.126 130 V HA 0.981 5.102 4.120 0.000 0.000 0.314 130 V C 0.551 176.652 176.094 0.012 0.000 1.138 130 V CA -0.710 61.599 62.300 0.015 0.000 1.034 130 V CB 1.542 33.386 31.823 0.036 0.000 1.075 130 V HN 1.806 nan 8.190 nan 0.000 0.442 131 A N 1.196 124.027 122.820 0.019 0.000 2.440 131 A HA 0.417 4.738 4.320 0.000 0.000 0.251 131 A C 0.158 177.775 177.584 0.055 0.000 1.089 131 A CA -0.165 51.883 52.037 0.017 0.000 0.779 131 A CB -0.464 18.599 19.000 0.106 0.000 1.022 131 A HN 0.934 nan 8.150 nan 0.000 0.492 132 D N 0.917 121.328 120.400 0.019 0.000 2.362 132 D HA 0.059 4.699 4.640 0.000 0.000 0.238 132 D C 0.287 176.672 176.300 0.142 0.000 1.212 132 D CA 0.391 54.428 54.000 0.061 0.000 0.902 132 D CB 0.444 41.252 40.800 0.012 0.000 1.180 132 D HN 0.447 nan 8.370 nan 0.000 0.445 133 R N 0.656 121.265 120.500 0.183 0.000 2.387 133 R HA 0.219 4.559 4.340 0.000 0.000 0.321 133 R C -0.770 175.653 176.300 0.205 0.000 1.174 133 R CA -0.082 56.177 56.100 0.265 0.000 1.002 133 R CB -0.012 30.439 30.300 0.251 0.000 1.028 133 R HN 0.086 nan 8.270 nan 0.000 0.482 134 V N 2.292 122.367 119.914 0.268 0.000 2.638 134 V HA 0.308 4.428 4.120 0.000 0.000 0.306 134 V C -0.031 176.246 176.094 0.305 0.000 1.052 134 V CA -0.815 61.563 62.300 0.130 0.000 0.885 134 V CB 2.436 34.229 31.823 -0.050 0.000 0.999 134 V HN 0.601 nan 8.190 nan 0.000 0.424 135 T N 4.639 119.263 114.554 0.116 0.000 2.823 135 T HA 0.767 5.117 4.350 0.000 0.000 0.279 135 T C -0.911 173.753 174.700 -0.060 0.000 0.998 135 T CA -0.202 62.057 62.100 0.265 0.000 0.994 135 T CB 1.071 70.179 68.868 0.399 0.000 0.960 135 T HN 0.302 nan 8.240 nan 0.000 0.448 136 F N 1.425 121.557 119.950 0.302 0.000 2.532 136 F HA 0.615 5.142 4.527 0.000 0.000 0.321 136 F C 0.026 175.985 175.800 0.265 0.000 1.089 136 F CA -1.231 56.903 58.000 0.223 0.000 0.926 136 F CB 1.303 40.373 39.000 0.118 0.000 1.168 136 F HN 0.327 nan 8.300 nan 0.000 0.459 137 I N 3.536 124.436 120.570 0.551 0.000 2.354 137 I HA 0.495 4.665 4.170 0.000 0.000 0.292 137 I C -1.002 175.337 176.117 0.370 0.000 0.989 137 I CA -0.853 60.722 61.300 0.458 0.000 1.188 137 I CB 1.506 39.799 38.000 0.488 0.000 1.342 137 I HN 0.201 nan 8.210 nan 0.000 0.457 138 V N 4.908 124.964 119.914 0.236 0.000 2.540 138 V HA 0.272 4.392 4.120 0.000 0.000 0.302 138 V C -0.408 175.680 176.094 -0.009 0.000 1.035 138 V CA -0.794 61.551 62.300 0.076 0.000 0.873 138 V CB 1.882 33.629 31.823 -0.126 0.000 0.992 138 V HN 0.797 nan 8.190 nan 0.000 0.428 139 D N 5.235 125.471 120.400 -0.272 0.000 2.411 139 D HA 0.321 4.961 4.640 0.000 0.000 0.251 139 D C -2.037 173.878 176.300 -0.642 0.000 1.201 139 D CA -2.238 51.195 54.000 -0.945 0.000 0.996 139 D CB 0.649 40.755 40.800 -1.157 0.000 1.101 139 D HN 0.197 nan 8.370 nan 0.000 0.504 140 P HA -0.098 nan 4.420 nan 0.000 0.222 140 P C 0.240 177.416 177.300 -0.206 0.000 1.142 140 P CA 0.957 63.842 63.100 -0.358 0.000 0.788 140 P CB 0.040 31.560 31.700 -0.301 0.000 0.767 141 N N -1.126 117.442 118.700 -0.221 0.000 2.268 141 N HA 0.012 4.752 4.740 0.000 0.000 0.204 141 N C 0.323 175.787 175.510 -0.077 0.000 1.124 141 N CA 0.108 53.086 53.050 -0.120 0.000 0.838 141 N CB -0.772 37.653 38.487 -0.104 0.000 0.994 141 N HN 0.221 nan 8.380 nan 0.000 0.489 142 N N 0.664 119.318 118.700 -0.077 0.000 2.850 142 N HA -0.207 4.533 4.740 0.000 0.000 0.249 142 N C -0.691 174.846 175.510 0.045 0.000 1.060 142 N CA 0.368 53.422 53.050 0.007 0.000 0.825 142 N CB -0.652 37.853 38.487 0.030 0.000 1.132 142 N HN 0.470 nan 8.380 nan 0.000 0.564 143 E N 1.014 121.212 120.200 -0.003 0.000 2.191 143 E HA 0.394 4.744 4.350 0.000 0.000 0.278 143 E C -0.017 176.633 176.600 0.083 0.000 0.972 143 E CA -0.610 55.816 56.400 0.043 0.000 0.804 143 E CB 0.942 30.648 29.700 0.010 0.000 1.110 143 E HN 0.240 nan 8.360 nan 0.000 0.394 144 I N 4.331 125.000 120.570 0.166 0.000 2.471 144 I HA -0.030 4.140 4.170 0.000 0.000 0.286 144 I C 0.962 177.217 176.117 0.230 0.000 1.079 144 I CA 0.047 61.495 61.300 0.247 0.000 1.398 144 I CB 0.973 39.186 38.000 0.354 0.000 1.403 144 I HN 0.555 nan 8.210 nan 0.000 0.530 145 Q N 5.788 125.762 119.800 0.290 0.000 2.246 145 Q HA 0.293 4.633 4.340 0.000 0.000 0.222 145 Q C -0.667 175.565 176.000 0.387 0.000 0.851 145 Q CA 0.169 56.158 55.803 0.310 0.000 0.945 145 Q CB 1.373 30.335 28.738 0.373 0.000 1.122 145 Q HN 0.592 nan 8.270 nan 0.000 0.508 146 F N 0.304 120.377 119.950 0.205 0.000 2.635 146 F HA 0.516 5.043 4.527 0.000 0.000 0.314 146 F C -1.905 173.968 175.800 0.122 0.000 1.119 146 F CA -1.282 56.806 58.000 0.147 0.000 1.000 146 F CB 1.381 40.465 39.000 0.140 0.000 1.278 146 F HN -0.291 nan 8.300 nan 0.000 0.446 147 V N 4.494 123.935 119.914 -0.789 0.000 2.888 147 V HA 0.881 5.001 4.120 0.000 0.000 0.309 147 V C -1.783 173.646 176.094 -1.107 0.000 1.114 147 V CA -0.072 61.683 62.300 -0.908 0.000 0.940 147 V CB 2.151 33.624 31.823 -0.584 0.000 1.021 147 V HN 0.978 nan 8.190 nan 0.000 0.426 148 S N 4.086 119.265 115.700 -0.869 0.000 2.572 148 S HA 0.926 5.396 4.470 0.000 0.000 0.274 148 S C -0.814 173.631 174.600 -0.258 0.000 1.150 148 S CA 0.234 58.135 58.200 -0.498 0.000 0.944 148 S CB 1.518 64.510 63.200 -0.346 0.000 1.071 148 S HN 1.908 nan 8.310 nan 0.000 0.479 149 A N 2.534 125.260 122.820 -0.156 0.000 2.475 149 A HA 0.931 5.251 4.320 0.000 0.000 0.301 149 A C -0.333 177.239 177.584 -0.020 0.000 1.059 149 A CA -0.583 51.409 52.037 -0.074 0.000 0.710 149 A CB 1.724 20.669 19.000 -0.092 0.000 1.288 149 A HN 1.144 nan 8.150 nan 0.000 0.408 150 T N -1.052 113.517 114.554 0.024 0.000 2.903 150 T HA 0.801 5.151 4.350 0.000 0.000 0.299 150 T C 0.024 174.753 174.700 0.048 0.000 1.093 150 T CA 0.023 62.144 62.100 0.036 0.000 1.002 150 T CB 1.434 70.333 68.868 0.052 0.000 1.127 150 T HN 1.966 nan 8.240 nan 0.000 0.488 151 A N 1.562 124.407 122.820 0.040 0.000 2.296 151 A HA 0.850 5.170 4.320 0.000 0.000 0.264 151 A C 1.472 179.093 177.584 0.060 0.000 1.097 151 A CA 0.360 52.423 52.037 0.045 0.000 0.811 151 A CB -0.795 18.224 19.000 0.032 0.000 1.072 151 A HN 2.481 nan 8.150 nan 0.000 0.495 152 G N -0.175 108.663 108.800 0.063 0.000 2.611 152 G HA2 -0.257 3.703 3.960 0.000 0.000 0.301 152 G HA3 -0.257 3.703 3.960 0.000 0.000 0.301 152 G C 1.026 175.978 174.900 0.087 0.000 1.233 152 G CA 0.805 45.945 45.100 0.067 0.000 0.993 152 G HN 1.468 nan 8.290 nan 0.000 0.553 153 S N -0.365 115.381 115.700 0.078 0.000 2.539 153 S HA 0.373 4.843 4.470 0.000 0.000 0.221 153 S C 0.925 175.578 174.600 0.088 0.000 0.987 153 S CA 0.464 58.719 58.200 0.091 0.000 0.929 153 S CB 0.350 63.595 63.200 0.076 0.000 0.832 153 S HN 0.853 nan 8.310 nan 0.000 0.492 154 V N 3.237 123.195 119.914 0.074 0.000 2.621 154 V HA 0.055 4.175 4.120 0.000 0.000 0.300 154 V C 1.258 177.402 176.094 0.083 0.000 1.031 154 V CA 0.120 62.460 62.300 0.065 0.000 1.210 154 V CB -0.686 31.171 31.823 0.056 0.000 0.864 154 V HN 0.389 nan 8.190 nan 0.000 0.477 155 G N 5.158 114.001 108.800 0.071 0.000 2.539 155 G HA2 0.384 4.344 3.960 0.000 0.000 0.258 155 G HA3 0.384 4.344 3.960 0.000 0.000 0.258 155 G C -0.021 174.910 174.900 0.052 0.000 1.202 155 G CA -0.691 44.453 45.100 0.074 0.000 0.851 155 G HN 0.709 nan 8.290 nan 0.000 0.556 156 R N 0.334 120.861 120.500 0.046 0.000 2.490 156 R HA 0.096 4.437 4.340 0.000 0.000 0.280 156 R C -0.149 176.102 176.300 -0.082 0.000 1.077 156 R CA -0.520 55.578 56.100 -0.003 0.000 1.065 156 R CB 0.586 30.883 30.300 -0.005 0.000 1.003 156 R HN 0.496 nan 8.270 nan 0.000 0.470 157 N N 2.720 121.369 118.700 -0.086 0.000 2.558 157 N HA 0.039 4.779 4.740 0.000 0.000 0.233 157 N C 0.480 175.865 175.510 -0.207 0.000 1.038 157 N CA -0.069 52.909 53.050 -0.120 0.000 0.934 157 N CB 1.167 39.612 38.487 -0.069 0.000 1.175 157 N HN 0.316 nan 8.380 nan 0.000 0.512 158 V N 2.297 122.005 119.914 -0.343 0.000 2.667 158 V HA -0.123 3.997 4.120 0.000 0.000 0.252 158 V C 1.766 177.703 176.094 -0.262 0.000 1.065 158 V CA 1.090 63.071 62.300 -0.532 0.000 1.083 158 V CB -0.287 30.985 31.823 -0.919 0.000 0.692 158 V HN 0.576 nan 8.190 nan 0.000 0.468 159 D N 0.065 120.349 120.400 -0.194 0.000 2.182 159 D HA -0.202 4.438 4.640 0.000 0.000 0.201 159 D C 2.193 178.392 176.300 -0.170 0.000 0.986 159 D CA 1.541 55.445 54.000 -0.160 0.000 0.847 159 D CB 0.166 40.888 40.800 -0.130 0.000 0.942 159 D HN 0.556 nan 8.370 nan 0.000 0.467 160 E N 0.381 120.488 120.200 -0.156 0.000 2.107 160 E HA -0.090 4.260 4.350 0.000 0.000 0.191 160 E C 2.040 178.509 176.600 -0.218 0.000 0.982 160 E CA 0.576 56.884 56.400 -0.154 0.000 0.809 160 E CB -0.127 29.515 29.700 -0.098 0.000 0.756 160 E HN 0.001 nan 8.360 nan 0.000 0.459 161 V N 0.890 120.690 119.914 -0.191 0.000 2.343 161 V HA -0.211 3.909 4.120 0.000 0.000 0.247 161 V C 2.414 178.405 176.094 -0.171 0.000 1.051 161 V CA 1.653 63.843 62.300 -0.184 0.000 1.036 161 V CB -0.636 31.176 31.823 -0.018 0.000 0.654 161 V HN 0.322 nan 8.190 nan 0.000 0.451 162 L N 0.246 121.346 121.223 -0.204 0.000 2.056 162 L HA -0.117 4.223 4.340 0.000 0.000 0.207 162 L C 2.576 179.212 176.870 -0.389 0.000 1.078 162 L CA 1.941 56.478 54.840 -0.504 0.000 0.749 162 L CB -0.771 40.897 42.059 -0.651 0.000 0.901 162 L HN 0.178 nan 8.230 nan 0.000 0.433 163 R N -0.761 119.562 120.500 -0.296 0.000 2.094 163 R HA -0.171 4.169 4.340 0.000 0.000 0.239 163 R C 2.075 178.217 176.300 -0.262 0.000 1.137 163 R CA 2.290 58.242 56.100 -0.247 0.000 0.943 163 R CB -0.502 29.681 30.300 -0.195 0.000 0.850 163 R HN 0.364 nan 8.270 nan 0.000 0.433 164 V N 1.614 121.337 119.914 -0.318 0.000 2.287 164 V HA -0.276 3.844 4.120 0.000 0.000 0.248 164 V C 2.428 178.341 176.094 -0.303 0.000 1.053 164 V CA 1.797 63.885 62.300 -0.354 0.000 1.027 164 V CB -0.644 30.771 31.823 -0.679 0.000 0.646 164 V HN 0.361 nan 8.190 nan 0.000 0.447 165 L N 0.797 121.826 121.223 -0.323 0.000 1.990 165 L HA -0.251 4.089 4.340 0.000 0.000 0.213 165 L C 2.126 178.748 176.870 -0.414 0.000 1.072 165 L CA 2.746 57.374 54.840 -0.353 0.000 0.755 165 L CB -0.890 40.976 42.059 -0.322 0.000 0.889 165 L HN 0.460 nan 8.230 nan 0.000 0.432 166 D N -0.993 119.192 120.400 -0.358 0.000 2.117 166 D HA -0.184 4.456 4.640 0.000 0.000 0.197 166 D C 2.105 178.267 176.300 -0.230 0.000 0.987 166 D CA 1.427 55.245 54.000 -0.304 0.000 0.829 166 D CB -0.064 40.574 40.800 -0.269 0.000 0.961 166 D HN 0.494 nan 8.370 nan 0.000 0.460 167 A N 0.045 122.747 122.820 -0.196 0.000 1.877 167 A HA -0.106 4.214 4.320 0.000 0.000 0.216 167 A C 2.365 179.886 177.584 -0.105 0.000 1.186 167 A CA 1.118 53.076 52.037 -0.131 0.000 0.620 167 A CB -0.918 18.015 19.000 -0.111 0.000 0.822 167 A HN 0.355 nan 8.150 nan 0.000 0.443 168 L N -0.700 120.447 121.223 -0.127 0.000 2.042 168 L HA -0.276 4.064 4.340 0.000 0.000 0.210 168 L C 2.688 179.524 176.870 -0.058 0.000 1.076 168 L CA 1.694 56.503 54.840 -0.052 0.000 0.749 168 L CB -0.547 41.501 42.059 -0.019 0.000 0.893 168 L HN 0.497 nan 8.230 nan 0.000 0.432 169 Q N -0.787 118.872 119.800 -0.235 0.000 2.472 169 Q HA 0.037 4.377 4.340 0.000 0.000 0.208 169 Q C 0.577 176.537 176.000 -0.065 0.000 0.958 169 Q CA 0.127 55.830 55.803 -0.166 0.000 0.932 169 Q CB 0.289 28.826 28.738 -0.335 0.000 1.007 169 Q HN 0.384 nan 8.270 nan 0.000 0.508 170 S N 0.000 115.659 115.700 -0.069 0.000 2.498 170 S HA 0.000 4.470 4.470 0.000 0.000 0.327 170 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 170 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517