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 1t89_1_C DATA FIRST_RESID 5 DATA SEQUENCE LPKAVVFLEP QWYSVLEKDS VTLKcQGAYS PEDNSTQWFH NESLISSQAS DATA SEQUENCE SYFIDAATVN DSGEYRcQTN LSTLSDPVQL EVHIGWLLLQ APRWVFKEED DATA SEQUENCE PIHLRcHSWK NTALHKVTYL QNGKDRKYFH HNSDFHIPKA TLKDSGSYFc DATA SEQUENCE RGLVGSKNVS SETVNIT 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.853 176.870 -0.029 0.000 1.165 5 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 5 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 6 P HA 0.323 nan 4.420 nan 0.000 0.276 6 P C -1.474 175.797 177.300 -0.048 0.000 1.261 6 P CA -0.608 62.472 63.100 -0.032 0.000 0.800 6 P CB 0.495 32.179 31.700 -0.026 0.000 1.066 7 K N -0.029 120.345 120.400 -0.043 0.000 2.110 7 K HA 0.759 5.080 4.320 0.000 0.000 0.263 7 K C -0.366 176.193 176.600 -0.068 0.000 0.975 7 K CA -0.968 55.286 56.287 -0.055 0.000 0.895 7 K CB 1.288 33.763 32.500 -0.040 0.000 1.060 7 K HN 0.385 nan 8.250 nan 0.000 0.448 8 A N 2.109 124.869 122.820 -0.100 0.000 2.313 8 A HA 0.460 4.780 4.320 0.000 0.000 0.261 8 A C -0.420 177.115 177.584 -0.080 0.000 1.090 8 A CA -0.685 51.284 52.037 -0.114 0.000 0.807 8 A CB 0.550 19.433 19.000 -0.195 0.000 1.055 8 A HN 0.494 nan 8.150 nan 0.000 0.492 9 V N 0.817 120.701 119.914 -0.051 0.000 2.709 9 V HA 0.440 4.560 4.120 0.000 0.000 0.308 9 V C -0.464 175.532 176.094 -0.164 0.000 1.062 9 V CA -0.606 61.601 62.300 -0.154 0.000 0.901 9 V CB 1.725 33.410 31.823 -0.231 0.000 1.003 9 V HN 0.656 nan 8.190 nan 0.000 0.425 10 V N 4.422 124.207 119.914 -0.214 0.000 2.427 10 V HA 0.581 4.701 4.120 0.000 0.000 0.286 10 V C -0.671 175.289 176.094 -0.224 0.000 1.034 10 V CA -0.300 62.003 62.300 0.005 0.000 0.893 10 V CB 1.217 33.165 31.823 0.208 0.000 0.982 10 V HN 0.663 nan 8.190 nan 0.000 0.452 11 F N 3.737 123.781 119.950 0.156 0.000 2.561 11 F HA 0.662 5.189 4.527 0.000 0.000 0.321 11 F C -0.027 175.816 175.800 0.071 0.000 1.065 11 F CA -0.755 57.301 58.000 0.093 0.000 0.934 11 F CB 1.688 40.729 39.000 0.069 0.000 1.215 11 F HN 0.186 nan 8.300 nan 0.000 0.471 12 L N 1.461 122.823 121.223 0.231 0.000 2.331 12 L HA 0.621 4.961 4.340 0.000 0.000 0.275 12 L C -1.016 175.901 176.870 0.079 0.000 1.022 12 L CA -0.747 54.162 54.840 0.114 0.000 0.812 12 L CB 2.050 44.155 42.059 0.078 0.000 1.257 12 L HN 0.577 nan 8.230 nan 0.000 0.435 13 E N 4.636 124.862 120.200 0.044 0.000 2.361 13 E HA 0.364 4.714 4.350 0.000 0.000 0.270 13 E C -2.671 173.953 176.600 0.039 0.000 0.911 13 E CA -1.778 54.638 56.400 0.027 0.000 0.818 13 E CB 1.762 31.482 29.700 0.034 0.000 1.332 13 E HN 0.091 nan 8.360 nan 0.000 0.402 14 P HA 0.099 nan 4.420 nan 0.000 0.274 14 P C 0.045 177.280 177.300 -0.109 0.000 1.256 14 P CA -0.246 62.842 63.100 -0.021 0.000 0.795 14 P CB 0.989 32.747 31.700 0.095 0.000 1.038 15 Q N -0.389 119.216 119.800 -0.324 0.000 2.515 15 Q HA 0.010 4.350 4.340 0.000 0.000 0.214 15 Q C -0.408 175.402 176.000 -0.317 0.000 0.971 15 Q CA 0.607 56.219 55.803 -0.320 0.000 0.952 15 Q CB -0.783 27.722 28.738 -0.388 0.000 0.999 15 Q HN 0.416 nan 8.270 nan 0.000 0.524 16 W N 0.419 121.771 121.300 0.086 0.000 2.345 16 W HA 0.130 4.791 4.660 0.000 0.000 0.308 16 W C 0.828 177.434 176.519 0.145 0.000 1.273 16 W CA -0.979 56.435 57.345 0.115 0.000 1.243 16 W CB 0.174 29.683 29.460 0.082 0.000 1.260 16 W HN 0.246 nan 8.180 nan 0.000 0.509 17 Y N 1.184 121.643 120.300 0.265 0.000 2.420 17 Y HA 0.139 4.689 4.550 0.000 0.000 0.292 17 Y C 1.028 177.055 175.900 0.212 0.000 1.119 17 Y CA 0.345 58.559 58.100 0.190 0.000 1.229 17 Y CB -0.056 38.497 38.460 0.155 0.000 1.026 17 Y HN 0.213 nan 8.280 nan 0.000 0.554 18 S N 1.478 116.870 115.700 -0.515 0.000 2.451 18 S HA 0.677 5.147 4.470 0.000 0.000 0.301 18 S C -0.671 173.882 174.600 -0.078 0.000 1.116 18 S CA -0.130 57.812 58.200 -0.429 0.000 1.093 18 S CB 1.030 64.043 63.200 -0.312 0.000 1.017 18 S HN 0.664 nan 8.310 nan 0.000 0.482 19 V N 3.149 123.009 119.914 -0.090 0.000 3.206 19 V HA 0.687 4.808 4.120 0.000 0.000 0.305 19 V C -1.074 174.967 176.094 -0.089 0.000 1.257 19 V CA -1.095 61.145 62.300 -0.100 0.000 1.057 19 V CB 1.229 32.997 31.823 -0.093 0.000 1.075 19 V HN 0.821 nan 8.190 nan 0.000 0.443 20 L N 0.639 121.757 121.223 -0.174 0.000 2.448 20 L HA 0.587 4.927 4.340 0.000 0.000 0.258 20 L C 0.765 177.578 176.870 -0.094 0.000 1.104 20 L CA -0.652 54.140 54.840 -0.081 0.000 0.800 20 L CB 1.067 43.059 42.059 -0.111 0.000 1.241 20 L HN 0.774 nan 8.230 nan 0.000 0.472 21 E N 0.363 120.567 120.200 0.007 0.000 2.369 21 E HA 0.065 4.415 4.350 0.000 0.000 0.255 21 E C 0.030 176.423 176.600 -0.345 0.000 1.172 21 E CA -0.419 55.943 56.400 -0.062 0.000 0.932 21 E CB 0.485 30.276 29.700 0.152 0.000 1.040 21 E HN 0.406 nan 8.360 nan 0.000 0.454 22 K N -0.194 119.984 120.400 -0.371 0.000 3.595 22 K HA -0.171 4.149 4.320 0.000 0.000 0.284 22 K C -0.385 176.000 176.600 -0.358 0.000 1.150 22 K CA 1.256 57.249 56.287 -0.491 0.000 1.056 22 K CB -1.111 30.784 32.500 -1.009 0.000 1.354 22 K HN 0.572 nan 8.250 nan 0.000 0.448 23 D N 0.623 120.849 120.400 -0.289 0.000 2.361 23 D HA 0.171 4.812 4.640 0.000 0.000 0.239 23 D C -0.007 176.186 176.300 -0.180 0.000 1.200 23 D CA 0.343 54.230 54.000 -0.189 0.000 0.915 23 D CB 0.634 41.333 40.800 -0.168 0.000 1.170 23 D HN -0.041 nan 8.370 nan 0.000 0.444 24 S N -0.068 115.562 115.700 -0.118 0.000 2.454 24 S HA 0.603 5.074 4.470 0.000 0.000 0.306 24 S C -0.478 174.044 174.600 -0.129 0.000 1.100 24 S CA -0.741 57.362 58.200 -0.162 0.000 1.087 24 S CB 1.298 64.479 63.200 -0.031 0.000 1.019 24 S HN 0.163 nan 8.310 nan 0.000 0.480 25 V N 2.316 122.071 119.914 -0.266 0.000 3.001 25 V HA 0.736 4.856 4.120 0.000 0.000 0.314 25 V C -0.469 175.478 176.094 -0.244 0.000 1.099 25 V CA -0.762 61.420 62.300 -0.196 0.000 0.989 25 V CB 2.519 34.202 31.823 -0.234 0.000 1.040 25 V HN 0.870 nan 8.190 nan 0.000 0.434 26 T N 3.387 117.867 114.554 -0.122 0.000 3.031 26 T HA 0.561 4.911 4.350 0.000 0.000 0.305 26 T C -0.879 173.766 174.700 -0.091 0.000 0.985 26 T CA -0.324 61.736 62.100 -0.067 0.000 1.008 26 T CB 0.966 69.903 68.868 0.116 0.000 1.005 26 T HN 0.396 nan 8.240 nan 0.000 0.444 27 L N 3.190 124.289 121.223 -0.207 0.000 2.265 27 L HA 0.556 4.896 4.340 0.000 0.000 0.289 27 L C 0.315 177.254 176.870 0.116 0.000 1.033 27 L CA -0.600 54.154 54.840 -0.143 0.000 0.814 27 L CB 1.079 42.841 42.059 -0.496 0.000 1.203 27 L HN 0.351 nan 8.230 nan 0.000 0.423 28 K N 2.302 122.916 120.400 0.358 0.000 2.206 28 K HA 0.340 4.661 4.320 0.000 0.000 0.264 28 K C -0.895 176.074 176.600 0.616 0.000 0.967 28 K CA -0.588 55.989 56.287 0.483 0.000 0.844 28 K CB 1.731 34.415 32.500 0.307 0.000 1.099 28 K HN 0.615 nan 8.250 nan 0.000 0.441 29 c N 6.319 125.244 118.600 0.541 0.000 2.379 29 c HA 0.162 4.732 4.570 0.000 0.000 0.476 29 c C 0.350 174.573 174.090 0.221 0.000 1.068 29 c CA -0.553 55.901 56.329 0.209 0.000 1.406 29 c CB -1.000 41.374 42.510 -0.226 0.000 1.496 29 c HN 0.749 nan 8.230 nan 0.000 0.551 30 Q N 2.267 122.266 119.800 0.330 0.000 2.479 30 Q HA 0.473 4.813 4.340 0.000 0.000 0.267 30 Q C 0.384 176.480 176.000 0.160 0.000 1.071 30 Q CA 1.704 57.679 55.803 0.288 0.000 0.935 30 Q CB 1.093 30.094 28.738 0.439 0.000 1.295 30 Q HN 1.008 nan 8.270 nan 0.000 0.476 31 G N 0.296 109.175 108.800 0.132 0.000 2.347 31 G HA2 0.348 4.308 3.960 0.000 0.000 0.341 31 G HA3 0.348 4.308 3.960 0.000 0.000 0.341 31 G C -1.785 173.141 174.900 0.045 0.000 1.287 31 G CA -0.348 44.765 45.100 0.023 0.000 0.984 31 G HN 0.868 nan 8.290 nan 0.000 0.526 32 A N -0.773 122.022 122.820 -0.042 0.000 2.306 32 A HA 0.935 5.256 4.320 0.000 0.000 0.330 32 A C -0.936 176.601 177.584 -0.079 0.000 1.146 32 A CA -0.440 51.630 52.037 0.055 0.000 0.827 32 A CB 0.923 19.944 19.000 0.036 0.000 1.178 32 A HN 1.176 nan 8.150 nan 0.000 0.490 33 Y N -0.116 120.177 120.300 -0.010 0.000 2.675 33 Y HA 0.545 5.096 4.550 0.000 0.000 0.328 33 Y C 1.007 176.900 175.900 -0.011 0.000 1.092 33 Y CA -0.782 57.308 58.100 -0.016 0.000 1.190 33 Y CB 1.302 39.752 38.460 -0.018 0.000 1.350 33 Y HN 0.697 nan 8.280 nan 0.000 0.525 34 S N 0.499 116.295 115.700 0.159 0.000 2.489 34 S HA 0.255 4.725 4.470 0.000 0.000 0.277 34 S C -2.307 172.339 174.600 0.076 0.000 1.230 34 S CA -1.160 57.090 58.200 0.083 0.000 1.053 34 S CB 1.290 64.521 63.200 0.053 0.000 0.955 34 S HN 0.395 nan 8.310 nan 0.000 0.488 35 P HA -0.113 nan 4.420 nan 0.000 0.219 35 P C -0.177 177.137 177.300 0.024 0.000 1.144 35 P CA 1.210 64.330 63.100 0.033 0.000 0.806 35 P CB 0.028 31.742 31.700 0.024 0.000 0.771 36 E N 0.636 120.852 120.200 0.027 0.000 2.063 36 E HA 0.144 4.495 4.350 0.000 0.000 0.265 36 E C -0.718 175.898 176.600 0.026 0.000 0.919 36 E CA -0.621 55.792 56.400 0.020 0.000 0.756 36 E CB 0.202 29.912 29.700 0.016 0.000 1.120 36 E HN 0.070 nan 8.360 nan 0.000 0.414 37 D N 4.200 124.613 120.400 0.021 0.000 6.013 37 D HA -0.143 4.497 4.640 0.000 0.000 0.242 37 D C -1.294 175.035 176.300 0.048 0.000 1.609 37 D CA 0.393 54.408 54.000 0.025 0.000 1.473 37 D CB -0.070 40.745 40.800 0.024 0.000 0.711 37 D HN 0.642 nan 8.370 nan 0.000 0.388 38 N N 2.392 121.117 118.700 0.041 0.000 2.762 38 N HA 0.268 5.008 4.740 0.000 0.000 0.252 38 N C -1.331 174.225 175.510 0.076 0.000 1.269 38 N CA -0.627 52.483 53.050 0.101 0.000 0.799 38 N CB 1.201 39.698 38.487 0.016 0.000 1.173 38 N HN 0.102 nan 8.380 nan 0.000 0.516 39 S N 0.380 116.154 115.700 0.124 0.000 2.638 39 S HA 0.656 5.127 4.470 0.000 0.000 0.298 39 S C -0.013 174.679 174.600 0.153 0.000 1.111 39 S CA -0.338 57.917 58.200 0.091 0.000 1.027 39 S CB 1.488 64.715 63.200 0.046 0.000 1.064 39 S HN 0.498 nan 8.310 nan 0.000 0.525 40 T N 2.581 117.191 114.554 0.094 0.000 2.918 40 T HA 0.513 4.863 4.350 0.000 0.000 0.286 40 T C -1.022 173.546 174.700 -0.220 0.000 1.026 40 T CA -0.902 61.177 62.100 -0.035 0.000 1.031 40 T CB 1.158 70.007 68.868 -0.031 0.000 1.046 40 T HN 0.368 nan 8.240 nan 0.000 0.479 41 Q N 0.977 120.514 119.800 -0.438 0.000 2.330 41 Q HA 0.350 4.690 4.340 0.000 0.000 0.269 41 Q C -1.441 174.056 176.000 -0.839 0.000 1.022 41 Q CA -0.320 55.161 55.803 -0.536 0.000 0.796 41 Q CB 2.349 30.772 28.738 -0.525 0.000 1.271 41 Q HN 0.686 nan 8.270 nan 0.000 0.450 42 W N 2.155 123.143 121.300 -0.519 0.000 2.551 42 W HA 0.560 5.220 4.660 0.000 0.000 0.330 42 W C -0.496 175.694 176.519 -0.547 0.000 1.063 42 W CA -0.489 56.597 57.345 -0.431 0.000 1.222 42 W CB 1.238 30.512 29.460 -0.310 0.000 1.349 42 W HN 0.459 nan 8.180 nan 0.000 0.536 43 F N 1.968 122.093 119.950 0.292 0.000 2.496 43 F HA 0.201 4.728 4.527 0.000 0.000 0.341 43 F C 0.020 175.891 175.800 0.118 0.000 1.134 43 F CA -0.986 57.105 58.000 0.152 0.000 0.968 43 F CB 1.177 40.228 39.000 0.085 0.000 1.205 43 F HN 0.267 nan 8.300 nan 0.000 0.436 44 H N 5.368 124.489 119.070 0.084 0.000 2.640 44 H HA 0.178 4.734 4.556 0.000 0.000 0.297 44 H C -0.136 175.123 175.328 -0.116 0.000 1.073 44 H CA -0.473 55.439 56.048 -0.227 0.000 1.305 44 H CB 0.346 29.933 29.762 -0.292 0.000 1.404 44 H HN 0.686 nan 8.280 nan 0.000 0.459 45 N N 5.021 123.707 118.700 -0.023 0.000 2.725 45 N HA -0.226 4.514 4.740 0.000 0.000 0.251 45 N C -0.888 174.585 175.510 -0.062 0.000 1.031 45 N CA 1.404 54.398 53.050 -0.093 0.000 0.720 45 N CB -1.172 37.176 38.487 -0.233 0.000 0.930 45 N HN 0.933 nan 8.380 nan 0.000 0.543 46 E N -2.155 118.030 120.200 -0.025 0.000 2.252 46 E HA -0.209 4.141 4.350 0.000 0.000 0.199 46 E C -0.855 175.668 176.600 -0.127 0.000 1.352 46 E CA 0.885 57.184 56.400 -0.168 0.000 0.682 46 E CB -1.503 28.088 29.700 -0.181 0.000 1.142 46 E HN 0.553 nan 8.360 nan 0.000 0.367 47 S N -0.640 115.111 115.700 0.085 0.000 2.595 47 S HA 0.519 4.989 4.470 0.000 0.000 0.270 47 S C -0.277 174.596 174.600 0.456 0.000 1.145 47 S CA -1.062 57.238 58.200 0.167 0.000 0.825 47 S CB 1.328 64.569 63.200 0.068 0.000 1.107 47 S HN 0.140 nan 8.310 nan 0.000 0.461 48 L N 1.531 122.959 121.223 0.342 0.000 2.895 48 L HA 0.717 5.057 4.340 0.000 0.000 0.168 48 L C 0.029 176.976 176.870 0.128 0.000 1.252 48 L CA -0.132 54.854 54.840 0.244 0.000 1.305 48 L CB -0.232 41.929 42.059 0.169 0.000 2.208 48 L HN 0.808 nan 8.230 nan 0.000 0.503 49 I N -5.921 114.691 120.570 0.070 0.000 2.214 49 I HA 0.025 4.195 4.170 0.000 0.000 0.316 49 I C -0.573 175.576 176.117 0.053 0.000 2.419 49 I CA -0.933 60.396 61.300 0.048 0.000 0.936 49 I CB 0.738 38.724 38.000 -0.023 0.000 1.835 49 I HN 0.228 nan 8.210 nan 0.000 0.655 50 S N 2.847 118.588 115.700 0.068 0.000 3.478 50 S HA -0.024 4.446 4.470 0.000 0.000 0.403 50 S C 0.681 175.351 174.600 0.117 0.000 0.835 50 S CA 0.730 58.982 58.200 0.087 0.000 2.026 50 S CB -1.070 62.190 63.200 0.100 0.000 1.111 50 S HN 0.772 nan 8.310 nan 0.000 0.648 51 S N 2.690 118.446 115.700 0.093 0.000 2.457 51 S HA 0.318 4.788 4.470 0.000 0.000 0.294 51 S C 0.243 174.909 174.600 0.111 0.000 1.201 51 S CA -0.543 57.715 58.200 0.097 0.000 1.112 51 S CB 0.959 64.168 63.200 0.015 0.000 1.018 51 S HN 0.838 nan 8.310 nan 0.000 0.511 52 Q N 2.466 122.379 119.800 0.188 0.000 1.501 52 Q HA 0.275 4.615 4.340 0.000 0.000 0.144 52 Q C -0.322 175.817 176.000 0.232 0.000 0.465 52 Q CA 0.004 55.900 55.803 0.155 0.000 0.797 52 Q CB -0.278 28.529 28.738 0.114 0.000 0.824 52 Q HN 1.016 nan 8.270 nan 0.000 0.167 53 A N 1.637 124.609 122.820 0.253 0.000 2.475 53 A HA -0.141 4.179 4.320 0.000 0.000 0.289 53 A C 1.010 178.838 177.584 0.405 0.000 0.889 53 A CA 1.165 53.372 52.037 0.283 0.000 1.134 53 A CB -0.309 18.870 19.000 0.298 0.000 0.732 53 A HN 0.666 nan 8.150 nan 0.000 0.377 54 S N 1.520 117.371 115.700 0.252 0.000 2.447 54 S HA 0.053 4.523 4.470 0.000 0.000 0.233 54 S C 0.682 175.549 174.600 0.445 0.000 1.006 54 S CA 0.967 59.331 58.200 0.274 0.000 0.957 54 S CB -0.053 63.212 63.200 0.109 0.000 0.773 54 S HN 0.947 nan 8.310 nan 0.000 0.507 55 S N 1.555 117.478 115.700 0.371 0.000 2.542 55 S HA 0.343 4.813 4.470 0.000 0.000 0.245 55 S C -1.033 173.696 174.600 0.215 0.000 1.325 55 S CA -0.723 57.667 58.200 0.317 0.000 1.176 55 S CB 0.318 63.611 63.200 0.156 0.000 1.045 55 S HN 0.476 nan 8.310 nan 0.000 0.481 56 Y N 4.006 124.241 120.300 -0.110 0.000 2.569 56 Y HA 0.388 4.938 4.550 0.000 0.000 0.332 56 Y C -0.761 174.977 175.900 -0.270 0.000 1.120 56 Y CA -1.004 56.826 58.100 -0.450 0.000 1.416 56 Y CB 0.041 37.632 38.460 -1.449 0.000 1.210 56 Y HN 0.533 nan 8.280 nan 0.000 0.528 57 F N 8.344 127.894 119.950 -0.667 0.000 2.385 57 F HA 0.463 4.990 4.527 0.000 0.000 0.360 57 F C -0.894 174.429 175.800 -0.795 0.000 1.122 57 F CA -1.545 56.097 58.000 -0.596 0.000 1.090 57 F CB 0.372 39.191 39.000 -0.302 0.000 1.150 57 F HN 0.434 nan 8.300 nan 0.000 0.472 58 I N 6.917 126.733 120.570 -1.256 0.000 2.241 58 I HA 0.069 4.239 4.170 0.000 0.000 0.294 58 I C 0.790 176.190 176.117 -1.196 0.000 1.145 58 I CA -0.025 60.635 61.300 -1.068 0.000 1.261 58 I CB 0.517 38.084 38.000 -0.723 0.000 1.475 58 I HN 0.666 nan 8.210 nan 0.000 0.533 59 D N 5.052 124.661 120.400 -1.319 0.000 2.097 59 D HA -0.128 4.512 4.640 0.000 0.000 0.195 59 D C 1.331 177.355 176.300 -0.459 0.000 0.989 59 D CA 1.274 54.666 54.000 -1.014 0.000 0.827 59 D CB 0.420 40.966 40.800 -0.423 0.000 0.966 59 D HN 0.534 nan 8.370 nan 0.000 0.456 60 A N -0.533 122.080 122.820 -0.344 0.000 3.113 60 A HA 0.696 5.016 4.320 0.000 0.000 0.307 60 A C 0.211 177.665 177.584 -0.216 0.000 1.025 60 A CA 0.086 51.980 52.037 -0.239 0.000 1.012 60 A CB -0.256 18.644 19.000 -0.167 0.000 1.085 60 A HN 0.337 nan 8.150 nan 0.000 0.519 61 A N 1.025 123.699 122.820 -0.243 0.000 2.552 61 A HA 0.290 4.610 4.320 0.000 0.000 0.275 61 A C 0.942 178.452 177.584 -0.124 0.000 0.917 61 A CA 1.606 53.532 52.037 -0.185 0.000 1.021 61 A CB -0.605 18.284 19.000 -0.185 0.000 0.774 61 A HN 1.762 nan 8.150 nan 0.000 0.426 62 T N -0.931 113.579 114.554 -0.073 0.000 2.831 62 T HA 0.533 4.883 4.350 0.000 0.000 0.287 62 T C 1.158 175.850 174.700 -0.014 0.000 1.070 62 T CA -0.057 62.026 62.100 -0.029 0.000 1.010 62 T CB 0.714 69.577 68.868 -0.009 0.000 1.264 62 T HN 1.389 nan 8.240 nan 0.000 0.532 63 V N 0.943 120.857 119.914 -0.001 0.000 2.332 63 V HA -0.158 3.962 4.120 0.000 0.000 0.248 63 V C 2.389 178.495 176.094 0.020 0.000 1.055 63 V CA 1.933 64.228 62.300 -0.007 0.000 1.038 63 V CB -1.389 30.432 31.823 -0.002 0.000 0.651 63 V HN 0.832 nan 8.190 nan 0.000 0.450 64 N N 0.590 119.315 118.700 0.041 0.000 2.244 64 N HA -0.157 4.583 4.740 0.000 0.000 0.183 64 N C 1.399 177.023 175.510 0.191 0.000 1.016 64 N CA 1.616 54.714 53.050 0.080 0.000 0.866 64 N CB -0.579 37.947 38.487 0.066 0.000 0.980 64 N HN 0.548 nan 8.380 nan 0.000 0.430 65 D N 0.971 121.464 120.400 0.155 0.000 2.407 65 D HA -0.000 4.640 4.640 0.000 0.000 0.234 65 D C -0.051 176.417 176.300 0.280 0.000 1.029 65 D CA 0.494 54.617 54.000 0.204 0.000 0.937 65 D CB 0.070 40.920 40.800 0.083 0.000 0.882 65 D HN 0.068 nan 8.370 nan 0.000 0.531 66 S N -0.682 115.165 115.700 0.245 0.000 2.586 66 S HA 0.605 5.076 4.470 0.000 0.000 0.274 66 S C 0.656 175.440 174.600 0.306 0.000 1.281 66 S CA -0.137 58.193 58.200 0.217 0.000 1.035 66 S CB 2.010 65.242 63.200 0.052 0.000 0.962 66 S HN 0.442 nan 8.310 nan 0.000 0.512 67 G N 1.464 110.401 108.800 0.227 0.000 2.325 67 G HA2 0.045 4.005 3.960 0.000 0.000 0.285 67 G HA3 0.045 4.005 3.960 0.000 0.000 0.285 67 G C -1.409 173.567 174.900 0.126 0.000 1.303 67 G CA -0.902 44.268 45.100 0.115 0.000 0.970 67 G HN 0.642 nan 8.290 nan 0.000 0.490 68 E N -0.175 120.064 120.200 0.064 0.000 2.259 68 E HA 0.509 4.860 4.350 0.000 0.000 0.281 68 E C -1.244 175.410 176.600 0.090 0.000 1.037 68 E CA -0.376 56.090 56.400 0.109 0.000 0.854 68 E CB 0.621 30.364 29.700 0.072 0.000 1.051 68 E HN 0.382 nan 8.360 nan 0.000 0.409 69 Y N 3.350 123.769 120.300 0.199 0.000 2.341 69 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 69 Y C 0.211 176.266 175.900 0.259 0.000 0.965 69 Y CA -0.672 57.559 58.100 0.218 0.000 1.108 69 Y CB 1.633 40.175 38.460 0.138 0.000 1.180 69 Y HN 0.407 nan 8.280 nan 0.000 0.458 70 R N 1.911 122.691 120.500 0.468 0.000 2.854 70 R HA 0.834 5.174 4.340 0.000 0.000 0.271 70 R C -1.469 175.001 176.300 0.284 0.000 0.994 70 R CA -0.835 55.476 56.100 0.353 0.000 0.945 70 R CB 1.888 32.382 30.300 0.323 0.000 1.194 70 R HN 0.796 nan 8.270 nan 0.000 0.476 71 c N -0.153 118.452 118.600 0.008 0.000 2.985 71 c HA 0.728 5.298 4.570 0.000 0.000 0.314 71 c C -0.894 173.001 174.090 -0.325 0.000 1.215 71 c CA -0.525 55.538 56.329 -0.444 0.000 1.414 71 c CB 1.619 43.473 42.510 -1.094 0.000 1.842 71 c HN 0.993 nan 8.230 nan 0.000 0.477 72 Q N 1.034 120.584 119.800 -0.417 0.000 2.683 72 Q HA 0.846 5.186 4.340 0.000 0.000 0.302 72 Q C -0.893 174.918 176.000 -0.315 0.000 1.042 72 Q CA -0.119 55.530 55.803 -0.257 0.000 0.773 72 Q CB 2.581 31.273 28.738 -0.076 0.000 1.508 72 Q HN 1.209 nan 8.270 nan 0.000 0.459 73 T N -0.736 113.663 114.554 -0.259 0.000 2.830 73 T HA 0.268 4.618 4.350 0.000 0.000 0.322 73 T C -0.385 174.213 174.700 -0.170 0.000 1.501 73 T CA -0.594 61.341 62.100 -0.275 0.000 1.036 73 T CB 0.842 69.303 68.868 -0.677 0.000 1.379 73 T HN 0.707 nan 8.240 nan 0.000 0.493 74 N N 1.360 120.014 118.700 -0.075 0.000 2.661 74 N HA -0.018 4.722 4.740 0.000 0.000 0.196 74 N C 0.533 176.015 175.510 -0.046 0.000 1.129 74 N CA 0.907 53.941 53.050 -0.026 0.000 0.938 74 N CB -0.234 38.273 38.487 0.034 0.000 0.966 74 N HN 0.548 nan 8.380 nan 0.000 0.450 75 L N -0.512 120.646 121.223 -0.108 0.000 3.263 75 L HA 0.146 4.487 4.340 0.000 0.000 0.349 75 L C -0.867 175.928 176.870 -0.125 0.000 1.313 75 L CA 0.014 54.800 54.840 -0.091 0.000 0.830 75 L CB 0.530 42.553 42.059 -0.060 0.000 1.271 75 L HN -0.199 nan 8.230 nan 0.000 0.596 76 S N -0.677 114.942 115.700 -0.135 0.000 2.533 76 S HA 0.371 4.841 4.470 0.000 0.000 0.271 76 S C -0.314 174.233 174.600 -0.088 0.000 1.143 76 S CA -0.492 57.632 58.200 -0.127 0.000 0.891 76 S CB 2.452 65.536 63.200 -0.192 0.000 1.105 76 S HN 0.215 nan 8.310 nan 0.000 0.468 77 T N 1.066 115.583 114.554 -0.062 0.000 2.828 77 T HA 0.438 4.788 4.350 0.000 0.000 0.290 77 T C 0.222 174.903 174.700 -0.032 0.000 1.019 77 T CA -0.582 61.496 62.100 -0.037 0.000 1.031 77 T CB 0.124 68.975 68.868 -0.028 0.000 1.001 77 T HN 0.474 nan 8.240 nan 0.000 0.531 78 L N 4.468 125.690 121.223 -0.001 0.000 2.678 78 L HA 0.163 4.503 4.340 0.000 0.000 0.285 78 L C 0.917 177.792 176.870 0.009 0.000 1.233 78 L CA 0.746 55.606 54.840 0.034 0.000 0.920 78 L CB -0.414 41.669 42.059 0.041 0.000 1.176 78 L HN 0.980 nan 8.230 nan 0.000 0.495 79 S N 3.212 118.915 115.700 0.005 0.000 2.592 79 S HA 0.124 4.594 4.470 0.000 0.000 0.256 79 S C 0.191 174.797 174.600 0.010 0.000 1.369 79 S CA -0.604 57.587 58.200 -0.015 0.000 0.984 79 S CB 0.347 63.530 63.200 -0.029 0.000 0.919 79 S HN 0.721 nan 8.310 nan 0.000 0.576 80 D N 1.748 122.143 120.400 -0.008 0.000 2.383 80 D HA 0.469 5.109 4.640 0.000 0.000 0.248 80 D C -2.050 174.272 176.300 0.036 0.000 1.170 80 D CA -1.226 52.776 54.000 0.002 0.000 0.977 80 D CB 0.704 41.491 40.800 -0.021 0.000 1.120 80 D HN 0.437 nan 8.370 nan 0.000 0.481 81 P HA 0.257 nan 4.420 nan 0.000 0.282 81 P C -1.026 176.334 177.300 0.100 0.000 1.259 81 P CA -0.475 62.681 63.100 0.094 0.000 0.826 81 P CB 1.346 33.094 31.700 0.081 0.000 1.064 82 V N 1.789 121.801 119.914 0.164 0.000 2.623 82 V HA 0.254 4.374 4.120 0.000 0.000 0.304 82 V C 0.015 176.253 176.094 0.239 0.000 1.054 82 V CA -0.663 61.740 62.300 0.173 0.000 0.882 82 V CB 1.773 33.701 31.823 0.174 0.000 1.002 82 V HN 0.479 nan 8.190 nan 0.000 0.424 83 Q N 3.232 123.167 119.800 0.225 0.000 2.274 83 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 83 Q C -1.204 174.972 176.000 0.293 0.000 0.927 83 Q CA -0.683 55.276 55.803 0.261 0.000 0.939 83 Q CB 2.551 31.438 28.738 0.248 0.000 1.201 83 Q HN 0.578 nan 8.270 nan 0.000 0.426 84 L N 3.080 124.470 121.223 0.279 0.000 2.316 84 L HA 0.312 4.653 4.340 0.000 0.000 0.280 84 L C -0.604 176.314 176.870 0.080 0.000 1.006 84 L CA -0.074 54.881 54.840 0.190 0.000 0.836 84 L CB 1.571 43.771 42.059 0.235 0.000 1.221 84 L HN 0.551 nan 8.230 nan 0.000 0.418 85 E N 4.479 124.636 120.200 -0.071 0.000 2.081 85 E HA 0.488 4.838 4.350 0.000 0.000 0.276 85 E C -1.604 174.741 176.600 -0.425 0.000 0.950 85 E CA -0.533 55.726 56.400 -0.235 0.000 0.776 85 E CB 1.248 30.792 29.700 -0.260 0.000 1.094 85 E HN 0.501 nan 8.360 nan 0.000 0.402 86 V N 5.373 125.034 119.914 -0.422 0.000 2.417 86 V HA 0.356 4.476 4.120 0.000 0.000 0.291 86 V C -0.699 175.113 176.094 -0.469 0.000 1.024 86 V CA -0.702 61.375 62.300 -0.371 0.000 0.861 86 V CB 1.241 32.973 31.823 -0.151 0.000 0.985 86 V HN 0.711 nan 8.190 nan 0.000 0.436 87 H N 3.652 122.699 119.070 -0.038 0.000 2.812 87 H HA 0.663 5.219 4.556 0.000 0.000 0.355 87 H C -0.743 174.585 175.328 0.000 0.000 1.207 87 H CA -1.062 54.970 56.048 -0.026 0.000 1.217 87 H CB 1.497 31.234 29.762 -0.041 0.000 1.874 87 H HN 0.386 nan 8.280 nan 0.000 0.581 88 I N 1.441 122.095 120.570 0.141 0.000 2.336 88 I HA 0.614 4.784 4.170 0.000 0.000 0.292 88 I C 0.722 176.842 176.117 0.004 0.000 0.991 88 I CA 0.135 61.470 61.300 0.058 0.000 1.227 88 I CB 0.520 38.511 38.000 -0.015 0.000 1.366 88 I HN 0.887 nan 8.210 nan 0.000 0.466 89 G N 4.618 113.399 108.800 -0.031 0.000 2.320 89 G HA2 0.227 4.187 3.960 0.000 0.000 0.296 89 G HA3 0.227 4.187 3.960 0.000 0.000 0.296 89 G C -1.100 173.744 174.900 -0.093 0.000 1.306 89 G CA -0.627 44.429 45.100 -0.074 0.000 0.836 89 G HN 0.543 nan 8.290 nan 0.000 0.517 90 W N -0.494 120.808 121.300 0.003 0.000 2.683 90 W HA 0.549 5.210 4.660 0.000 0.000 0.267 90 W C 0.847 177.439 176.519 0.121 0.000 1.243 90 W CA 0.016 57.394 57.345 0.054 0.000 1.380 90 W CB 0.438 29.889 29.460 -0.014 0.000 1.063 90 W HN 0.212 nan 8.180 nan 0.000 0.599 91 L N 0.537 121.948 121.223 0.313 0.000 2.327 91 L HA 0.639 4.980 4.340 0.000 0.000 0.258 91 L C -1.342 175.599 176.870 0.119 0.000 1.024 91 L CA -1.374 53.592 54.840 0.211 0.000 0.825 91 L CB 2.042 44.190 42.059 0.149 0.000 1.386 91 L HN -0.385 nan 8.230 nan 0.000 0.417 92 L N 1.473 122.754 121.223 0.097 0.000 2.513 92 L HA 0.477 4.817 4.340 0.000 0.000 0.261 92 L C -1.478 175.436 176.870 0.074 0.000 0.945 92 L CA -0.091 54.773 54.840 0.039 0.000 0.848 92 L CB 2.255 44.309 42.059 -0.008 0.000 1.334 92 L HN 0.407 nan 8.230 nan 0.000 0.407 93 L N 4.505 125.792 121.223 0.106 0.000 2.276 93 L HA 0.479 4.819 4.340 0.000 0.000 0.286 93 L C -0.307 176.778 176.870 0.357 0.000 1.061 93 L CA -0.232 54.747 54.840 0.231 0.000 0.807 93 L CB 1.303 43.538 42.059 0.293 0.000 1.177 93 L HN 0.726 nan 8.230 nan 0.000 0.429 94 Q N 3.004 122.931 119.800 0.211 0.000 2.378 94 Q HA 0.905 5.245 4.340 0.000 0.000 0.276 94 Q C -1.144 174.888 176.000 0.053 0.000 1.083 94 Q CA -0.935 54.943 55.803 0.125 0.000 0.856 94 Q CB 2.741 31.186 28.738 -0.489 0.000 1.383 94 Q HN 0.712 nan 8.270 nan 0.000 0.458 95 A N 0.383 123.229 122.820 0.043 0.000 2.598 95 A HA 0.229 4.549 4.320 0.000 0.000 0.302 95 A C -2.480 174.963 177.584 -0.236 0.000 0.955 95 A CA -0.865 51.065 52.037 -0.179 0.000 0.734 95 A CB 0.034 18.609 19.000 -0.708 0.000 1.192 95 A HN 0.524 nan 8.150 nan 0.000 0.391 96 P HA -0.112 nan 4.420 nan 0.000 0.215 96 P C 0.336 177.341 177.300 -0.492 0.000 1.153 96 P CA 1.555 64.537 63.100 -0.197 0.000 0.853 96 P CB 0.038 31.683 31.700 -0.091 0.000 0.788 97 R N -3.337 116.748 120.500 -0.692 0.000 2.680 97 R HA 0.353 4.693 4.340 0.000 0.000 0.269 97 R C -0.556 174.948 176.300 -1.328 0.000 1.026 97 R CA -0.898 54.691 56.100 -0.853 0.000 0.889 97 R CB -0.039 30.011 30.300 -0.417 0.000 1.241 97 R HN -0.125 nan 8.270 nan 0.000 0.463 98 W N 0.471 121.472 121.300 -0.497 0.000 2.996 98 W HA 0.259 4.920 4.660 0.000 0.000 0.270 98 W C 0.271 176.493 176.519 -0.496 0.000 1.280 98 W CA -0.238 56.802 57.345 -0.509 0.000 1.549 98 W CB 0.648 29.998 29.460 -0.183 0.000 1.079 98 W HN 0.117 nan 8.180 nan 0.000 0.629 99 V N 2.707 122.491 119.914 -0.216 0.000 2.352 99 V HA 0.129 4.250 4.120 0.000 0.000 0.253 99 V C -0.287 175.826 176.094 0.031 0.000 1.083 99 V CA 0.057 62.330 62.300 -0.046 0.000 0.993 99 V CB -1.268 30.567 31.823 0.021 0.000 1.111 99 V HN -0.054 nan 8.190 nan 0.000 0.490 100 F N 3.170 123.147 119.950 0.045 0.000 2.575 100 F HA 0.580 5.107 4.527 0.000 0.000 0.330 100 F C 0.997 176.812 175.800 0.025 0.000 1.056 100 F CA -0.948 57.061 58.000 0.014 0.000 0.964 100 F CB 2.622 41.620 39.000 -0.004 0.000 1.258 100 F HN 0.266 nan 8.300 nan 0.000 0.484 101 K N -0.262 120.260 120.400 0.203 0.000 3.164 101 K HA 0.138 4.458 4.320 0.000 0.000 0.214 101 K C -0.733 175.889 176.600 0.037 0.000 1.957 101 K CA -0.094 56.257 56.287 0.106 0.000 1.446 101 K CB 0.877 33.431 32.500 0.090 0.000 2.272 101 K HN 0.346 nan 8.250 nan 0.000 0.592 102 E N 1.051 121.252 120.200 0.000 0.000 2.446 102 E HA 0.119 4.469 4.350 0.000 0.000 0.276 102 E C -1.217 175.337 176.600 -0.076 0.000 0.969 102 E CA -0.551 55.830 56.400 -0.033 0.000 0.800 102 E CB 1.737 31.431 29.700 -0.011 0.000 1.341 102 E HN 0.249 nan 8.360 nan 0.000 0.460 103 E N 1.171 121.326 120.200 -0.075 0.000 2.173 103 E HA -0.275 4.075 4.350 0.000 0.000 0.160 103 E C -1.332 175.186 176.600 -0.137 0.000 1.581 103 E CA 1.014 57.361 56.400 -0.088 0.000 0.618 103 E CB -0.869 28.795 29.700 -0.060 0.000 1.049 103 E HN 0.475 nan 8.360 nan 0.000 0.311 104 D N 2.214 122.496 120.400 -0.196 0.000 2.115 104 D HA 0.107 4.747 4.640 0.000 0.000 0.161 104 D C -2.830 173.259 176.300 -0.353 0.000 1.181 104 D CA -0.785 53.041 54.000 -0.290 0.000 0.868 104 D CB 0.862 41.413 40.800 -0.414 0.000 2.440 104 D HN -0.017 nan 8.370 nan 0.000 0.502 105 P HA 0.204 nan 4.420 nan 0.000 0.264 105 P C 0.266 177.448 177.300 -0.196 0.000 1.229 105 P CA -0.090 62.892 63.100 -0.196 0.000 0.780 105 P CB 0.391 31.999 31.700 -0.153 0.000 0.808 106 I N 4.022 124.456 120.570 -0.227 0.000 2.792 106 I HA -0.098 4.072 4.170 0.000 0.000 0.284 106 I C 1.332 177.467 176.117 0.030 0.000 1.166 106 I CA 0.419 61.667 61.300 -0.087 0.000 1.375 106 I CB -0.770 37.205 38.000 -0.041 0.000 1.421 106 I HN 0.456 nan 8.210 nan 0.000 0.544 107 H N 7.843 126.966 119.070 0.089 0.000 2.705 107 H HA 0.458 5.014 4.556 0.000 0.000 0.291 107 H C -0.856 174.471 175.328 -0.002 0.000 1.085 107 H CA -0.759 55.315 56.048 0.042 0.000 1.357 107 H CB 0.563 30.463 29.762 0.230 0.000 1.419 107 H HN 0.499 nan 8.280 nan 0.000 0.462 108 L N 6.639 127.960 121.223 0.164 0.000 2.319 108 L HA 0.397 4.737 4.340 0.000 0.000 0.281 108 L C -0.134 176.885 176.870 0.249 0.000 1.005 108 L CA -0.605 54.359 54.840 0.208 0.000 0.828 108 L CB 1.706 43.907 42.059 0.237 0.000 1.227 108 L HN 0.596 nan 8.230 nan 0.000 0.415 109 R N 2.591 123.197 120.500 0.177 0.000 2.407 109 R HA 0.436 4.776 4.340 0.000 0.000 0.303 109 R C -1.169 175.218 176.300 0.145 0.000 0.981 109 R CA -0.389 55.764 56.100 0.089 0.000 0.905 109 R CB 1.778 31.910 30.300 -0.279 0.000 1.099 109 R HN 0.666 nan 8.270 nan 0.000 0.459 110 c N 5.465 124.169 118.600 0.173 0.000 2.264 110 c HA 0.430 5.001 4.570 0.000 0.000 0.324 110 c C -0.527 173.591 174.090 0.047 0.000 1.267 110 c CA -0.433 55.925 56.329 0.048 0.000 1.618 110 c CB -0.091 42.328 42.510 -0.152 0.000 2.278 110 c HN 0.811 nan 8.230 nan 0.000 0.499 111 H N 3.409 122.453 119.070 -0.045 0.000 2.472 111 H HA 0.601 5.157 4.556 0.000 0.000 0.338 111 H C -0.350 175.008 175.328 0.050 0.000 1.133 111 H CA 0.092 56.119 56.048 -0.036 0.000 1.216 111 H CB 2.158 31.852 29.762 -0.113 0.000 1.497 111 H HN 0.759 nan 8.280 nan 0.000 0.500 112 S N 4.850 120.791 115.700 0.402 0.000 2.472 112 S HA 0.162 4.633 4.470 0.000 0.000 0.303 112 S C -0.039 174.882 174.600 0.534 0.000 1.099 112 S CA -1.050 57.405 58.200 0.425 0.000 1.077 112 S CB 1.276 64.643 63.200 0.279 0.000 1.031 112 S HN 0.690 nan 8.310 nan 0.000 0.487 113 W N 3.839 125.288 121.300 0.248 0.000 2.364 113 W HA -0.006 4.654 4.660 0.000 0.000 0.343 113 W C 0.694 177.270 176.519 0.095 0.000 1.237 113 W CA 0.583 57.962 57.345 0.057 0.000 1.319 113 W CB 0.007 29.327 29.460 -0.234 0.000 1.179 113 W HN 1.085 nan 8.180 nan 0.000 0.578 114 K N 3.443 123.555 120.400 -0.480 0.000 3.086 114 K HA -0.396 3.924 4.320 0.000 0.000 0.288 114 K C 0.756 177.339 176.600 -0.028 0.000 1.127 114 K CA 1.842 57.896 56.287 -0.389 0.000 0.854 114 K CB -1.555 30.698 32.500 -0.411 0.000 1.213 114 K HN 0.706 nan 8.250 nan 0.000 0.456 115 N N -0.726 118.033 118.700 0.099 0.000 2.741 115 N HA -0.192 4.548 4.740 0.000 0.000 0.250 115 N C -0.475 175.084 175.510 0.081 0.000 1.115 115 N CA 1.467 54.547 53.050 0.050 0.000 0.724 115 N CB -1.503 36.973 38.487 -0.019 0.000 1.090 115 N HN 0.822 nan 8.380 nan 0.000 0.558 116 T N -2.398 112.269 114.554 0.189 0.000 2.724 116 T HA 0.408 4.758 4.350 0.000 0.000 0.324 116 T C 0.776 175.532 174.700 0.093 0.000 1.071 116 T CA 0.155 62.365 62.100 0.183 0.000 1.061 116 T CB 0.974 70.051 68.868 0.348 0.000 0.990 116 T HN 0.432 nan 8.240 nan 0.000 0.543 117 A N 1.990 124.821 122.820 0.018 0.000 2.444 117 A HA 0.522 4.842 4.320 0.000 0.000 0.273 117 A C -0.175 177.339 177.584 -0.118 0.000 1.136 117 A CA -0.656 51.336 52.037 -0.074 0.000 0.799 117 A CB -0.505 18.388 19.000 -0.178 0.000 1.081 117 A HN 0.860 nan 8.150 nan 0.000 0.509 118 L N 3.797 125.006 121.223 -0.023 0.000 2.307 118 L HA 0.585 4.925 4.340 0.000 0.000 0.284 118 L C -0.231 176.756 176.870 0.196 0.000 1.023 118 L CA 0.104 54.956 54.840 0.021 0.000 0.810 118 L CB 0.926 43.014 42.059 0.047 0.000 1.231 118 L HN 0.827 nan 8.230 nan 0.000 0.423 119 H N 2.739 121.837 119.070 0.046 0.000 2.907 119 H HA 0.399 4.955 4.556 0.000 0.000 0.361 119 H C -0.392 174.956 175.328 0.034 0.000 1.194 119 H CA -1.238 54.861 56.048 0.085 0.000 1.152 119 H CB 1.474 31.316 29.762 0.133 0.000 1.867 119 H HN 0.476 nan 8.280 nan 0.000 0.561 120 K N 0.595 121.066 120.400 0.118 0.000 3.311 120 K HA -0.159 4.161 4.320 0.000 0.000 0.270 120 K C -0.855 175.739 176.600 -0.010 0.000 0.927 120 K CA -0.003 56.311 56.287 0.044 0.000 0.706 120 K CB -1.385 31.281 32.500 0.276 0.000 1.418 120 K HN 0.154 nan 8.250 nan 0.000 0.459 121 V N 0.710 120.555 119.914 -0.115 0.000 2.583 121 V HA 0.187 4.307 4.120 0.000 0.000 0.287 121 V C 0.888 176.922 176.094 -0.100 0.000 1.051 121 V CA -0.252 61.985 62.300 -0.106 0.000 1.010 121 V CB 1.624 33.369 31.823 -0.129 0.000 0.988 121 V HN 0.284 nan 8.190 nan 0.000 0.478 122 T N 3.479 117.970 114.554 -0.104 0.000 2.912 122 T HA 0.641 4.991 4.350 0.000 0.000 0.288 122 T C -1.185 173.369 174.700 -0.244 0.000 1.030 122 T CA -0.343 61.729 62.100 -0.045 0.000 1.020 122 T CB 1.339 70.187 68.868 -0.033 0.000 1.056 122 T HN 0.441 nan 8.240 nan 0.000 0.480 123 Y N 1.158 121.322 120.300 -0.226 0.000 2.350 123 Y HA 0.618 5.168 4.550 0.000 0.000 0.338 123 Y C -0.760 174.997 175.900 -0.239 0.000 0.961 123 Y CA -1.033 56.923 58.100 -0.240 0.000 1.100 123 Y CB 1.167 39.386 38.460 -0.403 0.000 1.179 123 Y HN 0.357 nan 8.280 nan 0.000 0.454 124 L N 3.054 124.126 121.223 -0.251 0.000 2.341 124 L HA 0.601 4.942 4.340 0.000 0.000 0.267 124 L C -0.685 175.960 176.870 -0.375 0.000 1.009 124 L CA -1.017 53.599 54.840 -0.375 0.000 0.819 124 L CB 2.033 43.634 42.059 -0.765 0.000 1.323 124 L HN 0.563 nan 8.230 nan 0.000 0.425 125 Q N 2.265 121.806 119.800 -0.431 0.000 2.269 125 Q HA 0.365 4.705 4.340 0.000 0.000 0.263 125 Q C -1.222 174.617 176.000 -0.268 0.000 0.983 125 Q CA -0.479 54.923 55.803 -0.669 0.000 0.777 125 Q CB 1.118 29.194 28.738 -1.103 0.000 1.273 125 Q HN 0.672 nan 8.270 nan 0.000 0.440 126 N N 3.041 121.666 118.700 -0.125 0.000 2.648 126 N HA -0.180 4.560 4.740 0.000 0.000 0.265 126 N C 0.478 175.991 175.510 0.005 0.000 1.100 126 N CA 1.194 54.228 53.050 -0.026 0.000 0.715 126 N CB -0.991 37.473 38.487 -0.038 0.000 0.881 126 N HN 1.137 nan 8.380 nan 0.000 0.548 127 G N 0.035 108.893 108.800 0.096 0.000 2.360 127 G HA2 -0.359 3.601 3.960 0.000 0.000 0.302 127 G HA3 -0.359 3.601 3.960 0.000 0.000 0.302 127 G C 0.138 175.043 174.900 0.009 0.000 0.985 127 G CA 1.455 46.624 45.100 0.116 0.000 0.767 127 G HN 0.622 nan 8.290 nan 0.000 0.513 128 K N 0.421 120.787 120.400 -0.056 0.000 2.292 128 K HA 0.368 4.689 4.320 0.000 0.000 0.257 128 K C -1.104 175.433 176.600 -0.105 0.000 0.940 128 K CA -0.890 55.359 56.287 -0.064 0.000 0.811 128 K CB 1.343 33.816 32.500 -0.045 0.000 1.120 128 K HN 0.082 nan 8.250 nan 0.000 0.428 129 D N 2.396 122.746 120.400 -0.083 0.000 2.346 129 D HA 0.058 4.698 4.640 0.000 0.000 0.260 129 D C 0.833 177.107 176.300 -0.044 0.000 1.252 129 D CA -0.119 53.832 54.000 -0.083 0.000 0.895 129 D CB 0.764 41.533 40.800 -0.052 0.000 1.097 129 D HN 0.130 nan 8.370 nan 0.000 0.489 130 R N 1.738 122.211 120.500 -0.044 0.000 2.223 130 R HA 0.156 4.496 4.340 0.000 0.000 0.198 130 R C -0.003 176.267 176.300 -0.051 0.000 0.984 130 R CA 0.361 56.463 56.100 0.003 0.000 1.018 130 R CB 0.063 30.425 30.300 0.104 0.000 0.945 130 R HN 0.228 nan 8.270 nan 0.000 0.479 131 K N -0.472 119.871 120.400 -0.094 0.000 2.575 131 K HA 0.118 4.438 4.320 0.000 0.000 0.255 131 K C -2.038 174.649 176.600 0.146 0.000 0.953 131 K CA -0.645 55.599 56.287 -0.072 0.000 0.840 131 K CB 0.564 32.788 32.500 -0.461 0.000 1.303 131 K HN -0.126 nan 8.250 nan 0.000 0.438 132 Y N 4.106 124.435 120.300 0.050 0.000 2.419 132 Y HA 0.771 5.321 4.550 0.000 0.000 0.328 132 Y C -1.444 174.559 175.900 0.173 0.000 1.162 132 Y CA -0.779 57.371 58.100 0.082 0.000 1.174 132 Y CB 0.945 39.361 38.460 -0.073 0.000 1.228 132 Y HN 0.525 nan 8.280 nan 0.000 0.473 133 F N 4.260 123.508 119.950 -1.171 0.000 2.574 133 F HA 0.266 4.794 4.527 0.000 0.000 0.313 133 F C 0.589 175.714 175.800 -1.125 0.000 1.130 133 F CA -0.913 56.575 58.000 -0.853 0.000 0.936 133 F CB 1.442 40.258 39.000 -0.307 0.000 1.219 133 F HN 0.647 nan 8.300 nan 0.000 0.445 134 H N 1.065 119.803 119.070 -0.554 0.000 2.326 134 H HA 0.012 4.568 4.556 0.000 0.000 0.301 134 H C 0.168 175.205 175.328 -0.486 0.000 1.081 134 H CA 1.469 57.232 56.048 -0.476 0.000 1.334 134 H CB 0.216 29.691 29.762 -0.478 0.000 1.385 134 H HN 0.342 nan 8.280 nan 0.000 0.504 135 H N 0.408 119.475 119.070 -0.005 0.000 2.524 135 H HA 0.121 4.677 4.556 0.000 0.000 0.353 135 H C 0.057 175.470 175.328 0.142 0.000 1.136 135 H CA -1.086 54.936 56.048 -0.044 0.000 1.193 135 H CB 1.060 30.781 29.762 -0.067 0.000 1.558 135 H HN 0.156 nan 8.280 nan 0.000 0.515 136 N N 1.075 119.945 118.700 0.283 0.000 2.293 136 N HA -0.058 4.682 4.740 0.000 0.000 0.253 136 N C -0.899 174.679 175.510 0.113 0.000 1.248 136 N CA 0.832 53.962 53.050 0.133 0.000 0.845 136 N CB 0.380 38.932 38.487 0.108 0.000 1.073 136 N HN 0.515 nan 8.380 nan 0.000 0.464 137 S N 1.330 116.980 115.700 -0.084 0.000 2.556 137 S HA 0.148 4.618 4.470 0.000 0.000 0.280 137 S C -1.866 172.551 174.600 -0.306 0.000 1.141 137 S CA -0.895 57.265 58.200 -0.067 0.000 0.883 137 S CB 0.686 64.074 63.200 0.313 0.000 1.103 137 S HN 0.606 nan 8.310 nan 0.000 0.453 138 D N 1.477 121.825 120.400 -0.088 0.000 2.443 138 D HA 0.105 4.746 4.640 0.000 0.000 0.234 138 D C -0.484 175.610 176.300 -0.344 0.000 1.172 138 D CA 0.614 54.519 54.000 -0.159 0.000 0.878 138 D CB 0.162 40.879 40.800 -0.137 0.000 1.204 138 D HN 0.288 nan 8.370 nan 0.000 0.453 139 F N 3.031 122.548 119.950 -0.722 0.000 2.359 139 F HA 0.190 4.717 4.527 0.000 0.000 0.369 139 F C -0.296 175.238 175.800 -0.443 0.000 1.084 139 F CA -0.690 56.883 58.000 -0.712 0.000 1.096 139 F CB 0.039 38.212 39.000 -1.378 0.000 1.335 139 F HN 0.198 nan 8.300 nan 0.000 0.457 140 H N 5.280 124.206 119.070 -0.239 0.000 2.497 140 H HA 0.591 5.147 4.556 0.000 0.000 0.348 140 H C -0.336 174.736 175.328 -0.426 0.000 1.335 140 H CA -0.615 55.231 56.048 -0.337 0.000 1.395 140 H CB 2.155 31.795 29.762 -0.204 0.000 1.658 140 H HN 0.431 nan 8.280 nan 0.000 0.613 141 I N 1.288 121.771 120.570 -0.145 0.000 2.548 141 I HA 0.108 4.278 4.170 0.000 0.000 0.287 141 I C -1.783 174.286 176.117 -0.080 0.000 1.103 141 I CA -1.752 59.463 61.300 -0.142 0.000 1.049 141 I CB 2.572 40.448 38.000 -0.208 0.000 1.232 141 I HN 0.273 nan 8.210 nan 0.000 0.429 142 P HA -0.190 nan 4.420 nan 0.000 0.211 142 P C -0.440 176.823 177.300 -0.061 0.000 0.906 142 P CA 1.589 64.664 63.100 -0.042 0.000 1.017 142 P CB 0.159 31.851 31.700 -0.015 0.000 0.717 143 K N -0.325 120.046 120.400 -0.047 0.000 2.307 143 K HA 0.581 4.901 4.320 0.000 0.000 0.263 143 K C -0.501 176.066 176.600 -0.055 0.000 0.973 143 K CA -0.809 55.446 56.287 -0.053 0.000 0.846 143 K CB 1.703 34.183 32.500 -0.034 0.000 1.100 143 K HN 0.105 nan 8.250 nan 0.000 0.438 144 A N 2.275 125.044 122.820 -0.085 0.000 2.587 144 A HA 0.059 4.380 4.320 0.000 0.000 0.235 144 A C 0.336 177.901 177.584 -0.031 0.000 1.044 144 A CA 0.718 52.704 52.037 -0.085 0.000 0.754 144 A CB -0.004 18.917 19.000 -0.131 0.000 0.968 144 A HN 0.683 nan 8.150 nan 0.000 0.509 145 T N 1.879 116.433 114.554 0.000 0.000 2.952 145 T HA 0.439 4.789 4.350 0.000 0.000 0.305 145 T C 0.632 175.365 174.700 0.056 0.000 1.064 145 T CA -0.692 61.424 62.100 0.027 0.000 1.008 145 T CB 0.453 69.341 68.868 0.034 0.000 1.078 145 T HN 0.504 nan 8.240 nan 0.000 0.459 146 L N 2.708 123.964 121.223 0.055 0.000 2.556 146 L HA -0.007 4.333 4.340 0.000 0.000 0.230 146 L C 2.076 178.997 176.870 0.084 0.000 1.163 146 L CA 1.092 55.974 54.840 0.070 0.000 0.819 146 L CB -0.352 41.740 42.059 0.056 0.000 0.939 146 L HN 0.662 nan 8.230 nan 0.000 0.452 147 K N -0.143 120.307 120.400 0.084 0.000 2.504 147 K HA 0.025 4.346 4.320 0.000 0.000 0.199 147 K C -0.022 176.660 176.600 0.138 0.000 1.028 147 K CA 0.128 56.474 56.287 0.098 0.000 1.164 147 K CB 0.125 32.675 32.500 0.085 0.000 0.877 147 K HN 0.230 nan 8.250 nan 0.000 0.508 148 D N 0.812 121.303 120.400 0.152 0.000 2.755 148 D HA 0.053 4.693 4.640 0.000 0.000 0.257 148 D C -0.660 175.787 176.300 0.245 0.000 1.291 148 D CA 0.114 54.242 54.000 0.213 0.000 0.836 148 D CB 0.884 41.781 40.800 0.161 0.000 1.059 148 D HN -0.123 nan 8.370 nan 0.000 0.486 149 S N 0.706 116.530 115.700 0.208 0.000 2.592 149 S HA 0.601 5.071 4.470 0.000 0.000 0.305 149 S C 0.557 175.281 174.600 0.207 0.000 1.118 149 S CA -0.595 57.721 58.200 0.192 0.000 1.075 149 S CB 1.435 64.716 63.200 0.134 0.000 1.107 149 S HN 0.408 nan 8.310 nan 0.000 0.503 150 G N 1.227 110.201 108.800 0.291 0.000 2.650 150 G HA2 0.577 4.537 3.960 0.000 0.000 0.310 150 G HA3 0.577 4.537 3.960 0.000 0.000 0.310 150 G C -1.235 173.828 174.900 0.272 0.000 1.270 150 G CA -0.668 44.571 45.100 0.231 0.000 0.810 150 G HN 0.566 nan 8.290 nan 0.000 0.493 151 S N -0.474 115.302 115.700 0.127 0.000 2.474 151 S HA 0.747 5.218 4.470 0.000 0.000 0.321 151 S C -1.237 173.410 174.600 0.077 0.000 1.080 151 S CA -0.592 57.694 58.200 0.143 0.000 1.106 151 S CB 0.827 64.070 63.200 0.073 0.000 0.984 151 S HN 0.449 nan 8.310 nan 0.000 0.464 152 Y N 2.428 122.833 120.300 0.175 0.000 2.568 152 Y HA 0.816 5.366 4.550 0.000 0.000 0.327 152 Y C -0.167 175.915 175.900 0.302 0.000 1.163 152 Y CA -1.289 56.947 58.100 0.227 0.000 1.219 152 Y CB 1.576 40.205 38.460 0.283 0.000 1.308 152 Y HN 0.869 nan 8.280 nan 0.000 0.503 153 F N -0.275 119.801 119.950 0.210 0.000 2.689 153 F HA 0.481 5.008 4.527 0.000 0.000 0.314 153 F C -1.518 174.277 175.800 -0.009 0.000 1.068 153 F CA -1.835 56.205 58.000 0.067 0.000 1.023 153 F CB -0.279 38.718 39.000 -0.005 0.000 1.264 153 F HN 0.699 nan 8.300 nan 0.000 0.474 154 c N 3.305 121.901 118.600 -0.006 0.000 2.423 154 c HA 1.072 5.642 4.570 0.000 0.000 0.378 154 c C -0.282 173.749 174.090 -0.098 0.000 1.244 154 c CA -0.365 55.750 56.329 -0.357 0.000 1.978 154 c CB 1.783 43.854 42.510 -0.732 0.000 2.252 154 c HN 1.455 nan 8.230 nan 0.000 0.526 155 R N 0.817 121.203 120.500 -0.190 0.000 2.753 155 R HA 0.729 5.069 4.340 0.000 0.000 0.272 155 R C -0.552 175.699 176.300 -0.081 0.000 1.034 155 R CA 0.011 56.084 56.100 -0.044 0.000 0.869 155 R CB 0.756 31.106 30.300 0.083 0.000 1.264 155 R HN 1.641 nan 8.270 nan 0.000 0.481 156 G N 0.800 109.574 108.800 -0.043 0.000 2.677 156 G HA2 0.460 4.420 3.960 0.000 0.000 0.283 156 G HA3 0.460 4.420 3.960 0.000 0.000 0.283 156 G C -1.740 173.139 174.900 -0.036 0.000 1.221 156 G CA -1.069 44.015 45.100 -0.027 0.000 0.851 156 G HN 0.341 nan 8.290 nan 0.000 0.504 157 L N 1.461 122.674 121.223 -0.016 0.000 2.353 157 L HA 0.450 4.790 4.340 0.000 0.000 0.270 157 L C -0.498 176.305 176.870 -0.111 0.000 1.003 157 L CA -0.783 54.025 54.840 -0.054 0.000 0.862 157 L CB 1.928 43.996 42.059 0.016 0.000 1.221 157 L HN 0.173 nan 8.230 nan 0.000 0.430 158 V N 3.956 123.732 119.914 -0.230 0.000 2.313 158 V HA 0.448 4.569 4.120 0.000 0.000 0.252 158 V C 1.143 177.094 176.094 -0.237 0.000 1.112 158 V CA 0.868 63.000 62.300 -0.279 0.000 0.984 158 V CB -0.150 31.335 31.823 -0.563 0.000 1.157 158 V HN 1.115 nan 8.190 nan 0.000 0.493 159 G N 5.203 113.907 108.800 -0.161 0.000 4.269 159 G HA2 -0.304 3.656 3.960 0.000 0.000 0.290 159 G HA3 -0.304 3.656 3.960 0.000 0.000 0.290 159 G C 0.712 175.566 174.900 -0.076 0.000 1.570 159 G CA 0.778 45.813 45.100 -0.108 0.000 1.072 159 G HN 1.532 nan 8.290 nan 0.000 0.681 160 S N -0.241 115.407 115.700 -0.087 0.000 2.998 160 S HA 0.456 4.926 4.470 0.000 0.000 0.256 160 S C -0.006 174.546 174.600 -0.080 0.000 0.970 160 S CA 0.878 59.044 58.200 -0.057 0.000 1.238 160 S CB 0.435 63.615 63.200 -0.032 0.000 1.170 160 S HN 1.374 nan 8.310 nan 0.000 0.663 161 K N 1.206 121.522 120.400 -0.141 0.000 2.259 161 K HA 0.511 4.831 4.320 0.000 0.000 0.249 161 K C -1.192 175.278 176.600 -0.216 0.000 0.942 161 K CA -0.731 55.455 56.287 -0.168 0.000 0.816 161 K CB 1.097 33.475 32.500 -0.204 0.000 1.155 161 K HN -0.062 nan 8.250 nan 0.000 0.428 162 N N 1.504 120.105 118.700 -0.165 0.000 2.524 162 N HA 0.275 5.015 4.740 0.000 0.000 0.283 162 N C -0.659 174.731 175.510 -0.201 0.000 1.142 162 N CA -0.315 52.647 53.050 -0.147 0.000 0.984 162 N CB 1.755 40.202 38.487 -0.068 0.000 1.155 162 N HN 0.536 nan 8.380 nan 0.000 0.467 163 V N -1.627 118.190 119.914 -0.163 0.000 3.007 163 V HA 0.765 4.885 4.120 0.000 0.000 0.311 163 V C -0.243 175.859 176.094 0.013 0.000 1.120 163 V CA -0.730 61.499 62.300 -0.117 0.000 0.980 163 V CB 1.897 33.593 31.823 -0.211 0.000 1.033 163 V HN 0.561 nan 8.190 nan 0.000 0.429 164 S N 1.169 116.914 115.700 0.075 0.000 2.661 164 S HA 0.874 5.345 4.470 0.000 0.000 0.285 164 S C -0.377 174.287 174.600 0.107 0.000 1.138 164 S CA -0.377 57.898 58.200 0.126 0.000 0.855 164 S CB 1.992 65.252 63.200 0.101 0.000 1.136 164 S HN 1.433 nan 8.310 nan 0.000 0.484 165 S N 0.208 115.995 115.700 0.145 0.000 2.537 165 S HA 0.558 5.028 4.470 0.000 0.000 0.301 165 S C -0.601 173.968 174.600 -0.053 0.000 1.092 165 S CA -0.971 57.270 58.200 0.068 0.000 1.048 165 S CB 0.896 64.162 63.200 0.110 0.000 1.053 165 S HN 0.655 nan 8.310 nan 0.000 0.501 166 E N 1.630 121.756 120.200 -0.123 0.000 2.418 166 E HA 0.158 4.508 4.350 0.000 0.000 0.261 166 E C 0.557 177.051 176.600 -0.177 0.000 1.070 166 E CA 0.120 56.399 56.400 -0.201 0.000 0.931 166 E CB 0.408 29.971 29.700 -0.227 0.000 0.954 166 E HN 0.800 nan 8.360 nan 0.000 0.439 167 T N -1.440 112.985 114.554 -0.216 0.000 2.828 167 T HA 0.409 4.759 4.350 0.000 0.000 0.290 167 T C 0.080 174.703 174.700 -0.128 0.000 1.019 167 T CA -0.836 61.200 62.100 -0.108 0.000 1.031 167 T CB 0.856 69.649 68.868 -0.125 0.000 1.001 167 T HN 0.169 nan 8.240 nan 0.000 0.531 168 V N 1.287 121.154 119.914 -0.077 0.000 3.159 168 V HA 0.480 4.600 4.120 0.000 0.000 0.308 168 V C -0.836 175.210 176.094 -0.079 0.000 1.190 168 V CA -1.315 60.838 62.300 -0.244 0.000 1.037 168 V CB 2.529 34.010 31.823 -0.571 0.000 1.060 168 V HN 0.966 nan 8.190 nan 0.000 0.437 169 N N 2.240 120.860 118.700 -0.133 0.000 2.558 169 N HA 0.471 5.211 4.740 0.000 0.000 0.242 169 N C -0.735 174.852 175.510 0.128 0.000 0.979 169 N CA -0.238 52.834 53.050 0.037 0.000 0.931 169 N CB 1.837 40.331 38.487 0.013 0.000 1.122 169 N HN 0.571 nan 8.380 nan 0.000 0.508 170 I N 1.865 122.596 120.570 0.269 0.000 2.357 170 I HA -0.036 4.134 4.170 0.000 0.000 0.300 170 I C 1.405 177.649 176.117 0.211 0.000 1.159 170 I CA 0.291 61.753 61.300 0.270 0.000 1.339 170 I CB -0.026 38.094 38.000 0.201 0.000 1.458 170 I HN 0.290 nan 8.210 nan 0.000 0.577 171 T N 0.000 114.653 114.554 0.165 0.000 3.816 171 T HA 0.000 4.350 4.350 0.000 0.000 0.228 171 T CA 0.000 62.180 62.100 0.133 0.000 1.349 171 T CB 0.000 68.932 68.868 0.106 0.000 0.612 171 T HN 0.000 nan 8.240 nan 0.000 0.658