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 145l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM IQQKRWDEWA VNMAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.809 176.300 -0.818 0.000 1.140 1 M CA 0.000 54.804 55.300 -0.826 0.000 0.988 1 M CB 0.000 31.735 32.600 -1.442 0.000 1.302 2 N N 2.475 120.794 118.700 -0.635 0.000 2.972 2 N HA 0.528 5.269 4.740 0.000 0.000 0.262 2 N C -0.089 175.297 175.510 -0.207 0.000 1.478 2 N CA -0.804 52.076 53.050 -0.282 0.000 0.841 2 N CB 0.400 38.862 38.487 -0.041 0.000 1.512 2 N HN 0.570 nan 8.380 nan 0.000 0.548 3 I N -0.377 120.178 120.570 -0.024 0.000 2.286 3 I HA 0.023 4.193 4.170 0.000 0.000 0.248 3 I C 1.065 177.061 176.117 -0.202 0.000 1.115 3 I CA 1.340 62.577 61.300 -0.106 0.000 1.392 3 I CB -0.558 37.351 38.000 -0.151 0.000 1.065 3 I HN 0.605 nan 8.210 nan 0.000 0.418 4 F N 1.055 120.951 119.950 -0.091 0.000 2.084 4 F HA -0.162 4.366 4.527 0.000 0.000 0.296 4 F C 2.528 178.383 175.800 0.092 0.000 1.111 4 F CA 1.909 59.902 58.000 -0.012 0.000 1.224 4 F CB -0.844 38.121 39.000 -0.059 0.000 0.991 4 F HN 0.098 nan 8.300 nan 0.000 0.471 5 E N -0.136 120.144 120.200 0.132 0.000 2.077 5 E HA -0.277 4.073 4.350 0.000 0.000 0.193 5 E C 2.225 178.790 176.600 -0.058 0.000 0.989 5 E CA 1.449 57.857 56.400 0.013 0.000 0.800 5 E CB -0.309 29.326 29.700 -0.110 0.000 0.746 5 E HN 0.402 nan 8.360 nan 0.000 0.452 6 M N 0.638 120.125 119.600 -0.187 0.000 2.065 6 M HA -0.210 4.270 4.480 0.000 0.000 0.259 6 M C 2.123 178.378 176.300 -0.075 0.000 1.069 6 M CA 1.613 56.742 55.300 -0.286 0.000 1.110 6 M CB -0.045 32.329 32.600 -0.376 0.000 1.328 6 M HN 0.132 nan 8.290 nan 0.000 0.405 7 L N -0.238 120.957 121.223 -0.046 0.000 2.141 7 L HA -0.180 4.160 4.340 0.000 0.000 0.209 7 L C 2.621 179.451 176.870 -0.066 0.000 1.094 7 L CA 0.912 55.714 54.840 -0.064 0.000 0.763 7 L CB -0.576 41.350 42.059 -0.222 0.000 0.908 7 L HN 0.339 nan 8.230 nan 0.000 0.437 8 R N 0.962 121.452 120.500 -0.016 0.000 2.096 8 R HA -0.144 4.197 4.340 0.000 0.000 0.235 8 R C 1.966 178.245 176.300 -0.035 0.000 1.127 8 R CA 1.685 57.716 56.100 -0.115 0.000 0.968 8 R CB -0.618 29.672 30.300 -0.018 0.000 0.861 8 R HN 0.267 nan 8.270 nan 0.000 0.440 9 I N 0.604 121.197 120.570 0.038 0.000 2.202 9 I HA -0.245 3.925 4.170 0.000 0.000 0.242 9 I C 1.520 177.697 176.117 0.101 0.000 1.091 9 I CA 1.675 63.028 61.300 0.089 0.000 1.368 9 I CB -0.324 37.788 38.000 0.186 0.000 1.058 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 D N 0.405 120.890 120.400 0.141 0.000 2.178 10 D HA -0.134 4.506 4.640 0.000 0.000 0.202 10 D C 2.023 178.381 176.300 0.096 0.000 0.974 10 D CA 1.091 55.179 54.000 0.148 0.000 0.841 10 D CB -0.083 40.841 40.800 0.206 0.000 0.953 10 D HN 0.380 nan 8.370 nan 0.000 0.478 11 E N -0.023 120.204 120.200 0.045 0.000 2.431 11 E HA 0.237 4.587 4.350 0.000 0.000 0.200 11 E C 1.330 177.947 176.600 0.028 0.000 0.995 11 E CA 0.384 56.825 56.400 0.068 0.000 0.915 11 E CB 0.806 30.544 29.700 0.062 0.000 0.930 11 E HN 0.174 nan 8.360 nan 0.000 0.496 12 G N 1.824 110.611 108.800 -0.023 0.000 2.855 12 G HA2 -0.226 3.734 3.960 0.000 0.000 0.352 12 G HA3 -0.226 3.734 3.960 0.000 0.000 0.352 12 G C -0.897 173.965 174.900 -0.063 0.000 1.415 12 G CA -0.119 44.954 45.100 -0.044 0.000 0.871 12 G HN 0.181 nan 8.290 nan 0.000 0.543 13 L N 0.294 121.479 121.223 -0.063 0.000 2.404 13 L HA 0.832 5.172 4.340 0.000 0.000 0.272 13 L C -0.149 176.697 176.870 -0.040 0.000 0.980 13 L CA -0.872 53.942 54.840 -0.044 0.000 0.836 13 L CB 1.558 43.591 42.059 -0.044 0.000 1.238 13 L HN 0.728 nan 8.230 nan 0.000 0.408 14 R N 5.907 126.407 120.500 -0.000 0.000 2.534 14 R HA 0.459 4.799 4.340 0.000 0.000 0.301 14 R C 0.032 176.382 176.300 0.083 0.000 0.961 14 R CA -0.614 55.484 56.100 -0.004 0.000 0.871 14 R CB 1.863 32.099 30.300 -0.107 0.000 1.170 14 R HN 0.790 nan 8.270 nan 0.000 0.446 15 L N 1.377 122.635 121.223 0.059 0.000 2.592 15 L HA 0.150 4.490 4.340 0.000 0.000 0.227 15 L C 0.898 177.821 176.870 0.088 0.000 1.127 15 L CA 0.509 55.390 54.840 0.068 0.000 0.884 15 L CB -0.105 41.979 42.059 0.041 0.000 1.065 15 L HN 0.374 nan 8.230 nan 0.000 0.457 16 K N 0.996 121.469 120.400 0.121 0.000 2.426 16 K HA 0.374 4.694 4.320 0.000 0.000 0.251 16 K C -0.534 176.203 176.600 0.229 0.000 0.941 16 K CA -0.738 55.629 56.287 0.132 0.000 0.808 16 K CB 2.384 34.941 32.500 0.094 0.000 1.265 16 K HN -0.114 nan 8.250 nan 0.000 0.432 17 I N 4.077 124.755 120.570 0.179 0.000 2.845 17 I HA -0.087 4.083 4.170 0.000 0.000 0.296 17 I C -0.138 176.168 176.117 0.316 0.000 1.216 17 I CA 0.482 61.899 61.300 0.194 0.000 1.438 17 I CB -0.321 37.730 38.000 0.084 0.000 1.342 17 I HN 0.664 nan 8.210 nan 0.000 0.577 18 Y N 4.148 124.565 120.300 0.195 0.000 2.655 18 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 18 Y C -1.441 174.563 175.900 0.173 0.000 1.154 18 Y CA -1.654 56.550 58.100 0.174 0.000 1.055 18 Y CB 1.012 39.532 38.460 0.100 0.000 1.295 18 Y HN 0.297 nan 8.280 nan 0.000 0.465 19 K N 1.956 122.446 120.400 0.151 0.000 2.182 19 K HA 0.312 4.632 4.320 0.000 0.000 0.262 19 K C -1.098 175.550 176.600 0.081 0.000 0.957 19 K CA -0.908 55.333 56.287 -0.077 0.000 0.842 19 K CB 1.291 33.675 32.500 -0.193 0.000 1.099 19 K HN 0.784 nan 8.250 nan 0.000 0.438 20 D N 0.133 120.506 120.400 -0.046 0.000 2.447 20 D HA -0.043 4.597 4.640 0.000 0.000 0.265 20 D C 1.071 177.352 176.300 -0.032 0.000 1.250 20 D CA -0.437 53.597 54.000 0.056 0.000 1.046 20 D CB 0.182 41.008 40.800 0.044 0.000 1.095 20 D HN 0.566 nan 8.370 nan 0.000 0.555 21 T N -3.125 111.418 114.554 -0.018 0.000 2.929 21 T HA -0.172 4.178 4.350 0.000 0.000 0.271 21 T C 1.377 175.986 174.700 -0.151 0.000 1.085 21 T CA 1.418 63.480 62.100 -0.063 0.000 1.125 21 T CB -0.363 68.482 68.868 -0.038 0.000 0.874 21 T HN 0.474 nan 8.240 nan 0.000 0.494 22 E N 0.608 120.649 120.200 -0.266 0.000 2.478 22 E HA 0.351 4.701 4.350 0.000 0.000 0.194 22 E C 1.467 177.666 176.600 -0.669 0.000 1.045 22 E CA 0.498 56.604 56.400 -0.489 0.000 0.868 22 E CB -0.232 29.048 29.700 -0.700 0.000 0.885 22 E HN 0.678 nan 8.360 nan 0.000 0.505 23 G N 0.011 108.519 108.800 -0.487 0.000 2.141 23 G HA2 -0.253 3.708 3.960 0.000 0.000 0.231 23 G HA3 -0.253 3.708 3.960 0.000 0.000 0.231 23 G C -0.532 174.128 174.900 -0.399 0.000 0.984 23 G CA -0.051 44.812 45.100 -0.396 0.000 0.660 23 G HN 0.126 nan 8.290 nan 0.000 0.525 24 Y N -0.062 120.110 120.300 -0.214 0.000 2.310 24 Y HA 0.626 5.176 4.550 0.000 0.000 0.326 24 Y C 0.782 176.508 175.900 -0.289 0.000 1.151 24 Y CA -2.044 55.916 58.100 -0.233 0.000 1.195 24 Y CB 0.358 38.749 38.460 -0.115 0.000 1.210 24 Y HN 0.169 nan 8.280 nan 0.000 0.483 25 Y N 1.409 121.755 120.300 0.075 0.000 2.526 25 Y HA 0.312 4.862 4.550 0.000 0.000 0.330 25 Y C 0.674 176.492 175.900 -0.137 0.000 1.156 25 Y CA 0.248 58.316 58.100 -0.054 0.000 1.419 25 Y CB 0.387 38.836 38.460 -0.019 0.000 1.250 25 Y HN 0.520 nan 8.280 nan 0.000 0.540 26 T N 4.501 118.951 114.554 -0.173 0.000 2.864 26 T HA 0.701 5.051 4.350 0.000 0.000 0.299 26 T C -1.187 173.355 174.700 -0.264 0.000 1.166 26 T CA -0.724 61.199 62.100 -0.296 0.000 1.007 26 T CB 2.025 70.521 68.868 -0.620 0.000 1.219 26 T HN 0.547 nan 8.240 nan 0.000 0.506 27 I N -0.579 120.011 120.570 0.033 0.000 3.181 27 I HA 0.547 4.717 4.170 0.000 0.000 0.311 27 I C 0.655 176.943 176.117 0.286 0.000 1.287 27 I CA 0.206 61.640 61.300 0.223 0.000 0.958 27 I CB 1.628 39.730 38.000 0.170 0.000 1.294 27 I HN 0.905 nan 8.210 nan 0.000 0.467 28 G N 3.833 112.780 108.800 0.245 0.000 2.591 28 G HA2 -0.296 3.664 3.960 0.000 0.000 0.298 28 G HA3 -0.296 3.664 3.960 0.000 0.000 0.298 28 G C -0.248 174.741 174.900 0.148 0.000 1.195 28 G CA 0.464 45.664 45.100 0.166 0.000 0.989 28 G HN 0.661 nan 8.290 nan 0.000 0.551 29 I N 2.503 123.127 120.570 0.090 0.000 2.395 29 I HA 0.509 4.679 4.170 0.000 0.000 0.282 29 I C 1.277 177.503 176.117 0.182 0.000 1.107 29 I CA 0.960 62.231 61.300 -0.049 0.000 1.210 29 I CB 0.577 38.223 38.000 -0.591 0.000 1.456 29 I HN 1.819 nan 8.210 nan 0.000 0.504 30 G N 2.986 111.955 108.800 0.282 0.000 2.198 30 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 30 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 30 G C 0.175 175.263 174.900 0.313 0.000 1.025 30 G CA -0.007 45.318 45.100 0.375 0.000 0.769 30 G HN 0.706 nan 8.290 nan 0.000 0.507 31 H N -0.434 118.742 119.070 0.175 0.000 2.846 31 H HA 0.525 5.081 4.556 0.000 0.000 0.278 31 H C 0.606 175.949 175.328 0.025 0.000 1.117 31 H CA -0.770 55.332 56.048 0.090 0.000 1.406 31 H CB 0.480 30.305 29.762 0.105 0.000 1.445 31 H HN 0.315 nan 8.280 nan 0.000 0.469 32 L N 6.118 127.101 121.223 -0.400 0.000 2.477 32 L HA 0.052 4.392 4.340 0.000 0.000 0.272 32 L C 0.031 176.718 176.870 -0.305 0.000 1.157 32 L CA 0.430 55.104 54.840 -0.276 0.000 0.889 32 L CB 0.185 42.109 42.059 -0.225 0.000 1.158 32 L HN 0.841 nan 8.230 nan 0.000 0.473 33 L N 2.992 124.168 121.223 -0.078 0.000 2.121 33 L HA 0.198 4.538 4.340 0.000 0.000 0.200 33 L C 0.821 177.678 176.870 -0.022 0.000 1.077 33 L CA 0.857 55.701 54.840 0.007 0.000 0.766 33 L CB -0.040 42.066 42.059 0.079 0.000 0.931 33 L HN 0.755 nan 8.230 nan 0.000 0.452 34 T N -2.029 112.527 114.554 0.003 0.000 2.886 34 T HA 0.197 4.547 4.350 0.000 0.000 0.330 34 T C -0.328 174.343 174.700 -0.048 0.000 1.488 34 T CA -0.664 61.424 62.100 -0.020 0.000 1.054 34 T CB 1.633 70.524 68.868 0.038 0.000 1.348 34 T HN -0.020 nan 8.240 nan 0.000 0.489 35 K N 1.300 121.601 120.400 -0.165 0.000 2.404 35 K HA 0.175 4.495 4.320 0.000 0.000 0.194 35 K C 0.709 177.297 176.600 -0.021 0.000 1.023 35 K CA -0.066 56.042 56.287 -0.299 0.000 1.094 35 K CB 0.330 32.537 32.500 -0.488 0.000 0.841 35 K HN 0.540 nan 8.250 nan 0.000 0.523 36 S N 1.458 117.193 115.700 0.060 0.000 2.537 36 S HA 0.219 4.689 4.470 0.000 0.000 0.275 36 S C -1.907 172.827 174.600 0.223 0.000 1.272 36 S CA -1.434 56.831 58.200 0.108 0.000 1.050 36 S CB 1.161 64.401 63.200 0.067 0.000 0.961 36 S HN -0.099 nan 8.310 nan 0.000 0.496 37 P HA 0.047 nan 4.420 nan 0.000 0.239 37 P C 0.172 177.665 177.300 0.322 0.000 1.184 37 P CA 0.332 63.568 63.100 0.227 0.000 0.760 37 P CB -0.160 31.610 31.700 0.118 0.000 0.884 38 S N 0.362 116.200 115.700 0.230 0.000 2.439 38 S HA 0.196 4.667 4.470 0.000 0.000 0.282 38 S C 1.005 175.577 174.600 -0.047 0.000 1.170 38 S CA -0.745 57.519 58.200 0.106 0.000 1.054 38 S CB 0.011 63.236 63.200 0.041 0.000 0.956 38 S HN -0.056 nan 8.310 nan 0.000 0.490 39 L N 5.950 127.070 121.223 -0.171 0.000 2.201 39 L HA 0.071 4.411 4.340 0.000 0.000 0.212 39 L C 1.805 178.500 176.870 -0.292 0.000 1.105 39 L CA 1.686 56.221 54.840 -0.510 0.000 0.775 39 L CB -0.446 41.416 42.059 -0.327 0.000 0.913 39 L HN 0.697 nan 8.230 nan 0.000 0.440 40 N N -0.061 118.555 118.700 -0.141 0.000 2.300 40 N HA -0.062 4.678 4.740 0.000 0.000 0.179 40 N C 1.763 177.224 175.510 -0.082 0.000 1.016 40 N CA 1.139 54.134 53.050 -0.093 0.000 0.876 40 N CB 0.015 38.472 38.487 -0.050 0.000 0.979 40 N HN 0.541 nan 8.380 nan 0.000 0.432 41 A N 1.278 124.054 122.820 -0.073 0.000 1.930 41 A HA 0.082 4.402 4.320 0.000 0.000 0.217 41 A C 2.371 179.916 177.584 -0.065 0.000 1.175 41 A CA 1.497 53.507 52.037 -0.045 0.000 0.627 41 A CB -0.497 18.496 19.000 -0.011 0.000 0.815 41 A HN 0.294 nan 8.150 nan 0.000 0.443 42 A N 0.204 122.940 122.820 -0.139 0.000 1.902 42 A HA -0.143 4.177 4.320 0.000 0.000 0.217 42 A C 2.082 179.600 177.584 -0.110 0.000 1.181 42 A CA 1.639 53.586 52.037 -0.151 0.000 0.623 42 A CB -0.393 18.370 19.000 -0.395 0.000 0.818 42 A HN 0.490 nan 8.150 nan 0.000 0.443 43 K N -0.110 120.212 120.400 -0.130 0.000 2.147 43 K HA -0.118 4.202 4.320 0.000 0.000 0.205 43 K C 2.343 178.919 176.600 -0.041 0.000 1.049 43 K CA 1.386 57.626 56.287 -0.077 0.000 0.936 43 K CB -0.299 32.157 32.500 -0.074 0.000 0.722 43 K HN 0.505 nan 8.250 nan 0.000 0.446 44 S N 1.228 116.905 115.700 -0.038 0.000 2.383 44 S HA -0.122 4.348 4.470 0.000 0.000 0.227 44 S C 1.805 176.400 174.600 -0.008 0.000 1.026 44 S CA 0.949 59.137 58.200 -0.020 0.000 0.981 44 S CB 0.022 63.210 63.200 -0.019 0.000 0.818 44 S HN 0.181 nan 8.310 nan 0.000 0.472 45 E N 1.285 121.482 120.200 -0.005 0.000 2.077 45 E HA -0.075 4.275 4.350 0.000 0.000 0.193 45 E C 2.141 178.760 176.600 0.030 0.000 0.989 45 E CA 0.772 57.181 56.400 0.016 0.000 0.800 45 E CB -0.637 29.075 29.700 0.021 0.000 0.746 45 E HN 0.476 nan 8.360 nan 0.000 0.452 46 L N 1.363 122.599 121.223 0.023 0.000 2.017 46 L HA -0.221 4.119 4.340 0.000 0.000 0.208 46 L C 1.848 178.723 176.870 0.009 0.000 1.073 46 L CA 1.660 56.515 54.840 0.024 0.000 0.745 46 L CB -0.338 41.731 42.059 0.016 0.000 0.894 46 L HN 0.044 nan 8.230 nan 0.000 0.432 47 D N -0.313 120.089 120.400 0.002 0.000 2.149 47 D HA -0.235 4.405 4.640 0.000 0.000 0.198 47 D C 2.061 178.362 176.300 0.002 0.000 0.990 47 D CA 1.170 55.170 54.000 0.000 0.000 0.839 47 D CB -0.013 40.785 40.800 -0.003 0.000 0.948 47 D HN 0.287 nan 8.370 nan 0.000 0.460 48 K N 0.477 120.880 120.400 0.005 0.000 2.103 48 K HA -0.023 4.297 4.320 0.000 0.000 0.204 48 K C 1.953 178.558 176.600 0.009 0.000 1.052 48 K CA 1.056 57.347 56.287 0.007 0.000 0.945 48 K CB 0.043 32.548 32.500 0.009 0.000 0.722 48 K HN 0.013 nan 8.250 nan 0.000 0.443 49 A N 1.163 123.991 122.820 0.014 0.000 1.930 49 A HA -0.074 4.247 4.320 0.000 0.000 0.217 49 A C 1.916 179.491 177.584 -0.016 0.000 1.175 49 A CA 1.001 53.041 52.037 0.004 0.000 0.627 49 A CB -0.245 18.754 19.000 -0.002 0.000 0.815 49 A HN 0.267 nan 8.150 nan 0.000 0.443 50 I N -1.524 119.038 120.570 -0.014 0.000 2.703 50 I HA 0.103 4.273 4.170 0.000 0.000 0.259 50 I C 1.793 177.907 176.117 -0.005 0.000 1.151 50 I CA 1.458 62.750 61.300 -0.013 0.000 1.470 50 I CB -1.481 36.514 38.000 -0.009 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.675 111.474 108.800 -0.002 0.000 2.140 51 G HA2 -0.235 3.725 3.960 0.000 0.000 0.211 51 G HA3 -0.235 3.725 3.960 0.000 0.000 0.211 51 G C 0.326 175.226 174.900 -0.000 0.000 1.013 51 G CA 0.361 45.461 45.100 -0.000 0.000 0.705 51 G HN 0.626 nan 8.290 nan 0.000 0.508 52 R N -1.918 118.582 120.500 -0.000 0.000 2.728 52 R HA 0.477 4.817 4.340 0.000 0.000 0.274 52 R C -1.041 175.259 176.300 -0.000 0.000 1.030 52 R CA -0.827 55.273 56.100 0.000 0.000 0.876 52 R CB 0.172 30.473 30.300 0.001 0.000 1.259 52 R HN 0.043 nan 8.270 nan 0.000 0.468 53 N N 0.504 119.204 118.700 -0.000 0.000 2.402 53 N HA 0.025 4.765 4.740 0.000 0.000 0.259 53 N C 0.695 176.205 175.510 0.000 0.000 1.167 53 N CA 0.266 53.316 53.050 -0.001 0.000 0.949 53 N CB 1.147 39.633 38.487 -0.001 0.000 1.212 53 N HN 0.670 nan 8.380 nan 0.000 0.493 54 T N 0.436 114.990 114.554 0.000 0.000 3.051 54 T HA 0.045 4.395 4.350 0.000 0.000 0.255 54 T C 1.011 175.713 174.700 0.003 0.000 1.085 54 T CA 0.074 62.176 62.100 0.003 0.000 1.109 54 T CB -0.006 68.866 68.868 0.006 0.000 0.921 54 T HN 0.528 nan 8.240 nan 0.000 0.488 55 N N 0.808 119.507 118.700 -0.002 0.000 2.800 55 N HA -0.171 4.569 4.740 0.000 0.000 0.250 55 N C 0.949 176.458 175.510 -0.001 0.000 1.078 55 N CA 1.624 54.672 53.050 -0.003 0.000 0.804 55 N CB -1.573 36.915 38.487 0.001 0.000 1.135 55 N HN 1.210 nan 8.380 nan 0.000 0.565 56 G N -2.339 106.461 108.800 -0.000 0.000 2.157 56 G HA2 -0.119 3.842 3.960 0.000 0.000 0.248 56 G HA3 -0.119 3.842 3.960 0.000 0.000 0.248 56 G C 0.022 174.939 174.900 0.030 0.000 0.979 56 G CA 0.832 45.936 45.100 0.007 0.000 0.650 56 G HN 1.515 nan 8.290 nan 0.000 0.529 57 V N 0.412 120.342 119.914 0.027 0.000 2.638 57 V HA 0.879 4.999 4.120 0.000 0.000 0.306 57 V C 0.026 176.137 176.094 0.029 0.000 1.052 57 V CA -0.612 61.709 62.300 0.034 0.000 0.885 57 V CB 1.764 33.605 31.823 0.030 0.000 0.999 57 V HN 1.033 nan 8.190 nan 0.000 0.424 58 I N 2.809 123.401 120.570 0.036 0.000 3.067 58 I HA 0.866 5.037 4.170 0.000 0.000 0.312 58 I C 0.354 176.487 176.117 0.028 0.000 1.073 58 I CA -0.468 60.849 61.300 0.028 0.000 1.016 58 I CB 2.260 40.278 38.000 0.029 0.000 1.227 58 I HN 0.780 nan 8.210 nan 0.000 0.456 59 T N -1.133 113.435 114.554 0.023 0.000 2.847 59 T HA 0.281 4.631 4.350 0.000 0.000 0.279 59 T C 0.779 175.496 174.700 0.028 0.000 0.984 59 T CA -0.504 61.610 62.100 0.023 0.000 0.988 59 T CB 1.698 70.577 68.868 0.018 0.000 1.040 59 T HN 0.860 nan 8.240 nan 0.000 0.528 60 K N 0.169 120.584 120.400 0.026 0.000 2.057 60 K HA -0.159 4.161 4.320 0.000 0.000 0.207 60 K C 1.683 178.308 176.600 0.041 0.000 1.049 60 K CA 1.814 58.120 56.287 0.032 0.000 0.931 60 K CB -0.318 32.197 32.500 0.025 0.000 0.714 60 K HN 0.639 nan 8.250 nan 0.000 0.440 61 D N 0.586 121.005 120.400 0.033 0.000 2.149 61 D HA -0.174 4.466 4.640 0.000 0.000 0.198 61 D C 1.619 177.944 176.300 0.041 0.000 0.990 61 D CA 1.305 55.326 54.000 0.035 0.000 0.839 61 D CB 0.058 40.871 40.800 0.022 0.000 0.948 61 D HN 0.449 nan 8.370 nan 0.000 0.460 62 E N 0.966 121.186 120.200 0.034 0.000 2.072 62 E HA -0.066 4.284 4.350 0.000 0.000 0.190 62 E C 2.235 178.858 176.600 0.040 0.000 0.982 62 E CA 0.688 57.105 56.400 0.028 0.000 0.803 62 E CB -0.025 29.684 29.700 0.016 0.000 0.755 62 E HN 0.158 nan 8.360 nan 0.000 0.453 63 A N 1.584 124.436 122.820 0.053 0.000 1.902 63 A HA -0.255 4.065 4.320 0.000 0.000 0.217 63 A C 1.940 179.608 177.584 0.139 0.000 1.181 63 A CA 1.533 53.615 52.037 0.075 0.000 0.623 63 A CB -0.411 18.628 19.000 0.065 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.676 119.611 120.200 0.144 0.000 2.106 64 E HA -0.192 4.158 4.350 0.000 0.000 0.192 64 E C 2.082 178.813 176.600 0.217 0.000 0.984 64 E CA 1.317 57.852 56.400 0.225 0.000 0.806 64 E CB -0.088 29.703 29.700 0.152 0.000 0.750 64 E HN 0.697 nan 8.360 nan 0.000 0.458 65 K N 1.047 121.523 120.400 0.127 0.000 2.057 65 K HA -0.115 4.205 4.320 0.000 0.000 0.206 65 K C 2.069 178.733 176.600 0.107 0.000 1.050 65 K CA 0.825 57.168 56.287 0.093 0.000 0.935 65 K CB -0.004 32.523 32.500 0.046 0.000 0.715 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 0.341 121.614 121.223 0.083 0.000 2.131 66 L HA -0.147 4.194 4.340 0.000 0.000 0.210 66 L C 2.425 179.445 176.870 0.249 0.000 1.092 66 L CA 0.737 55.600 54.840 0.039 0.000 0.759 66 L CB -0.503 41.446 42.059 -0.183 0.000 0.903 66 L HN 0.211 nan 8.230 nan 0.000 0.435 67 F N 1.621 121.667 119.950 0.160 0.000 2.102 67 F HA -0.194 4.333 4.527 0.000 0.000 0.298 67 F C 2.410 178.397 175.800 0.311 0.000 1.105 67 F CA 1.430 59.591 58.000 0.269 0.000 1.239 67 F CB -0.500 38.651 39.000 0.251 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.462 119.305 118.700 0.239 0.000 2.120 68 N HA -0.186 4.555 4.740 0.000 0.000 0.188 68 N C 1.877 177.468 175.510 0.134 0.000 1.024 68 N CA 1.469 54.622 53.050 0.172 0.000 0.852 68 N CB -0.536 38.016 38.487 0.109 0.000 1.003 68 N HN 0.512 nan 8.380 nan 0.000 0.424 69 Q N 0.259 120.139 119.800 0.134 0.000 2.084 69 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 69 Q C 1.048 177.119 176.000 0.119 0.000 0.978 69 Q CA 1.106 56.972 55.803 0.105 0.000 0.844 69 Q CB 0.022 28.813 28.738 0.089 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.220 120.297 120.400 0.194 0.000 2.149 70 D HA -0.098 4.542 4.640 0.000 0.000 0.201 70 D C 1.946 178.365 176.300 0.198 0.000 0.972 70 D CA 0.760 54.873 54.000 0.189 0.000 0.835 70 D CB -0.035 40.939 40.800 0.291 0.000 0.966 70 D HN 0.033 nan 8.370 nan 0.000 0.476 71 V N 1.087 121.102 119.914 0.167 0.000 2.358 71 V HA -0.214 3.906 4.120 0.000 0.000 0.246 71 V C 2.106 178.203 176.094 0.006 0.000 1.047 71 V CA 1.678 63.979 62.300 0.002 0.000 1.035 71 V CB -0.371 31.136 31.823 -0.526 0.000 0.658 71 V HN 0.082 nan 8.190 nan 0.000 0.452 72 D N 0.508 120.929 120.400 0.035 0.000 2.104 72 D HA -0.170 4.470 4.640 0.000 0.000 0.194 72 D C 2.117 178.425 176.300 0.013 0.000 0.994 72 D CA 1.666 55.685 54.000 0.032 0.000 0.830 72 D CB -0.148 40.681 40.800 0.048 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.222 123.055 122.820 0.020 0.000 1.972 73 A HA 0.071 4.392 4.320 0.000 0.000 0.219 73 A C 2.326 179.901 177.584 -0.016 0.000 1.169 73 A CA 2.067 54.103 52.037 -0.003 0.000 0.635 73 A CB -0.877 18.119 19.000 -0.007 0.000 0.810 73 A HN 0.325 nan 8.150 nan 0.000 0.446 74 A N -0.552 122.272 122.820 0.007 0.000 1.873 74 A HA 0.043 4.363 4.320 0.000 0.000 0.215 74 A C 2.215 179.781 177.584 -0.029 0.000 1.186 74 A CA 1.650 53.693 52.037 0.011 0.000 0.616 74 A CB -0.891 18.173 19.000 0.106 0.000 0.823 74 A HN 0.355 nan 8.150 nan 0.000 0.442 75 V N 0.117 120.005 119.914 -0.042 0.000 2.295 75 V HA -0.278 3.842 4.120 0.000 0.000 0.246 75 V C 2.649 178.656 176.094 -0.145 0.000 1.049 75 V CA 2.291 64.524 62.300 -0.112 0.000 1.024 75 V CB -0.834 30.944 31.823 -0.075 0.000 0.648 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 R N 0.028 120.477 120.500 -0.086 0.000 2.081 76 R HA -0.113 4.228 4.340 0.000 0.000 0.235 76 R C 2.488 178.738 176.300 -0.083 0.000 1.131 76 R CA 1.436 57.489 56.100 -0.078 0.000 0.960 76 R CB -0.871 29.403 30.300 -0.045 0.000 0.856 76 R HN 0.607 nan 8.270 nan 0.000 0.436 77 G N 1.269 110.026 108.800 -0.072 0.000 2.446 77 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 77 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 77 G C 1.440 176.291 174.900 -0.082 0.000 1.168 77 G CA 0.733 45.793 45.100 -0.067 0.000 0.771 77 G HN 0.171 nan 8.290 nan 0.000 0.551 78 I N 0.355 120.855 120.570 -0.115 0.000 2.142 78 I HA -0.145 4.025 4.170 0.000 0.000 0.240 78 I C 2.699 178.723 176.117 -0.155 0.000 1.078 78 I CA 0.830 62.044 61.300 -0.142 0.000 1.343 78 I CB -0.180 37.672 38.000 -0.247 0.000 1.046 78 I HN 0.109 nan 8.210 nan 0.000 0.405 79 L N 0.222 121.321 121.223 -0.207 0.000 2.265 79 L HA -0.170 4.170 4.340 0.000 0.000 0.215 79 L C 2.460 179.278 176.870 -0.086 0.000 1.117 79 L CA 1.167 55.907 54.840 -0.165 0.000 0.782 79 L CB -0.509 41.438 42.059 -0.185 0.000 0.914 79 L HN 0.303 nan 8.230 nan 0.000 0.441 80 R N -0.971 119.485 120.500 -0.072 0.000 2.265 80 R HA 0.068 4.408 4.340 0.000 0.000 0.194 80 R C 0.783 177.060 176.300 -0.038 0.000 0.931 80 R CA -0.132 55.939 56.100 -0.047 0.000 1.032 80 R CB -0.226 30.049 30.300 -0.042 0.000 0.980 80 R HN 0.256 nan 8.270 nan 0.000 0.497 81 N N 1.498 120.173 118.700 -0.042 0.000 2.470 81 N HA 0.059 4.799 4.740 0.000 0.000 0.268 81 N C 0.588 176.088 175.510 -0.016 0.000 1.136 81 N CA 0.169 53.201 53.050 -0.030 0.000 0.961 81 N CB 1.622 40.089 38.487 -0.034 0.000 1.067 81 N HN 0.062 nan 8.380 nan 0.000 0.468 82 A N 4.891 127.704 122.820 -0.012 0.000 2.019 82 A HA -0.104 4.216 4.320 0.000 0.000 0.219 82 A C 1.898 179.486 177.584 0.006 0.000 1.164 82 A CA 1.218 53.254 52.037 -0.002 0.000 0.644 82 A CB 0.003 19.000 19.000 -0.004 0.000 0.805 82 A HN 0.766 nan 8.150 nan 0.000 0.449 83 K N -0.741 119.662 120.400 0.005 0.000 2.202 83 K HA 0.224 4.544 4.320 0.000 0.000 0.201 83 K C 1.676 178.296 176.600 0.034 0.000 1.051 83 K CA 0.587 56.883 56.287 0.016 0.000 0.977 83 K CB -0.116 32.389 32.500 0.007 0.000 0.792 83 K HN 0.446 nan 8.250 nan 0.000 0.469 84 L N 1.096 122.337 121.223 0.029 0.000 2.162 84 L HA -0.022 4.318 4.340 0.000 0.000 0.205 84 L C 2.579 179.497 176.870 0.080 0.000 1.086 84 L CA 0.768 55.642 54.840 0.057 0.000 0.778 84 L CB -0.356 41.724 42.059 0.035 0.000 0.928 84 L HN 0.120 nan 8.230 nan 0.000 0.446 85 K N 0.843 121.267 120.400 0.041 0.000 2.020 85 K HA -0.178 4.142 4.320 0.000 0.000 0.212 85 K C -0.521 176.143 176.600 0.106 0.000 1.050 85 K CA 1.775 58.092 56.287 0.051 0.000 0.929 85 K CB -0.780 31.726 32.500 0.009 0.000 0.714 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.555 178.914 177.300 0.098 0.000 1.149 86 P CA 0.945 64.091 63.100 0.078 0.000 0.817 86 P CB -0.016 31.714 31.700 0.050 0.000 0.785 87 V N -0.757 119.226 119.914 0.115 0.000 2.261 87 V HA -0.267 3.853 4.120 0.000 0.000 0.246 87 V C 2.524 178.716 176.094 0.163 0.000 1.047 87 V CA 1.813 64.192 62.300 0.130 0.000 1.015 87 V CB -1.497 30.413 31.823 0.146 0.000 0.642 87 V HN -0.027 nan 8.190 nan 0.000 0.446 88 Y N 1.348 121.677 120.300 0.049 0.000 2.081 88 Y HA -0.309 4.240 4.550 -0.001 0.000 0.280 88 Y C 2.454 178.365 175.900 0.019 0.000 1.163 88 Y CA 2.246 60.363 58.100 0.028 0.000 1.135 88 Y CB -0.365 38.105 38.460 0.016 0.000 0.970 88 Y HN 0.319 nan 8.280 nan 0.000 0.498 89 D N -0.850 119.683 120.400 0.222 0.000 2.228 89 D HA -0.171 4.469 4.640 0.000 0.000 0.203 89 D C 2.249 178.569 176.300 0.034 0.000 0.988 89 D CA 1.618 55.689 54.000 0.119 0.000 0.864 89 D CB -0.436 40.430 40.800 0.110 0.000 0.928 89 D HN 0.478 nan 8.370 nan 0.000 0.469 90 S N -0.961 114.761 115.700 0.036 0.000 2.593 90 S HA 0.088 4.558 4.470 0.000 0.000 0.217 90 S C 0.872 175.479 174.600 0.011 0.000 0.966 90 S CA -0.229 57.988 58.200 0.029 0.000 0.914 90 S CB 0.006 63.237 63.200 0.052 0.000 0.776 90 S HN 0.071 nan 8.310 nan 0.000 0.523 91 L N 2.235 123.422 121.223 -0.061 0.000 2.365 91 L HA 0.492 4.832 4.340 0.000 0.000 0.267 91 L C 0.430 177.196 176.870 -0.173 0.000 1.033 91 L CA -1.197 53.583 54.840 -0.099 0.000 0.802 91 L CB 0.696 42.643 42.059 -0.187 0.000 1.267 91 L HN 0.285 nan 8.230 nan 0.000 0.457 92 D N 0.427 120.714 120.400 -0.188 0.000 2.414 92 D HA 0.113 4.753 4.640 0.000 0.000 0.251 92 D C 0.697 176.843 176.300 -0.256 0.000 1.252 92 D CA -0.199 53.685 54.000 -0.193 0.000 0.999 92 D CB 1.427 42.111 40.800 -0.193 0.000 1.093 92 D HN 0.558 nan 8.370 nan 0.000 0.515 93 A N 0.206 122.903 122.820 -0.205 0.000 1.969 93 A HA -0.048 4.272 4.320 0.000 0.000 0.218 93 A C 2.337 179.768 177.584 -0.256 0.000 1.169 93 A CA 0.953 52.876 52.037 -0.190 0.000 0.635 93 A CB -0.735 18.221 19.000 -0.073 0.000 0.810 93 A HN 0.403 nan 8.150 nan 0.000 0.445 94 V N 0.052 119.747 119.914 -0.365 0.000 2.379 94 V HA -0.215 3.905 4.120 0.000 0.000 0.245 94 V C 2.575 178.279 176.094 -0.650 0.000 1.044 94 V CA 2.023 63.937 62.300 -0.644 0.000 1.036 94 V CB -0.738 30.575 31.823 -0.851 0.000 0.664 94 V HN 0.520 nan 8.190 nan 0.000 0.453 95 R N -0.322 119.828 120.500 -0.583 0.000 2.152 95 R HA -0.099 4.241 4.340 0.000 0.000 0.232 95 R C 2.479 178.328 176.300 -0.751 0.000 1.117 95 R CA 1.097 56.760 56.100 -0.727 0.000 0.981 95 R CB -0.306 29.641 30.300 -0.589 0.000 0.870 95 R HN 0.466 nan 8.270 nan 0.000 0.451 96 R N 0.318 120.491 120.500 -0.544 0.000 2.092 96 R HA -0.056 4.284 4.340 0.000 0.000 0.231 96 R C 2.319 178.464 176.300 -0.258 0.000 1.119 96 R CA 1.334 57.124 56.100 -0.517 0.000 0.970 96 R CB -0.254 29.646 30.300 -0.666 0.000 0.864 96 R HN 0.186 nan 8.270 nan 0.000 0.440 97 A N 1.021 123.696 122.820 -0.243 0.000 1.902 97 A HA -0.112 4.209 4.320 0.000 0.000 0.217 97 A C 2.330 179.834 177.584 -0.133 0.000 1.181 97 A CA 1.650 53.634 52.037 -0.088 0.000 0.623 97 A CB -0.617 18.431 19.000 0.079 0.000 0.818 97 A HN 0.402 nan 8.150 nan 0.000 0.443 98 A N -0.529 122.090 122.820 -0.335 0.000 1.902 98 A HA -0.053 4.267 4.320 0.000 0.000 0.217 98 A C 2.124 179.610 177.584 -0.164 0.000 1.181 98 A CA 1.744 53.618 52.037 -0.273 0.000 0.623 98 A CB -0.595 18.078 19.000 -0.544 0.000 0.818 98 A HN 0.672 nan 8.150 nan 0.000 0.443 99 L N -0.086 120.945 121.223 -0.321 0.000 2.083 99 L HA -0.085 4.255 4.340 0.000 0.000 0.209 99 L C 2.187 179.136 176.870 0.132 0.000 1.083 99 L CA 1.639 56.511 54.840 0.052 0.000 0.752 99 L CB -0.412 41.709 42.059 0.104 0.000 0.899 99 L HN 0.433 nan 8.230 nan 0.000 0.433 100 I N -0.227 120.405 120.570 0.103 0.000 2.226 100 I HA -0.305 3.865 4.170 0.000 0.000 0.245 100 I C 2.378 178.580 176.117 0.141 0.000 1.100 100 I CA 1.391 62.762 61.300 0.119 0.000 1.374 100 I CB -0.593 37.459 38.000 0.086 0.000 1.057 100 I HN 0.445 nan 8.210 nan 0.000 0.413 101 N N 1.365 120.136 118.700 0.118 0.000 2.120 101 N HA -0.188 4.552 4.740 0.000 0.000 0.188 101 N C 1.947 177.604 175.510 0.245 0.000 1.024 101 N CA 1.751 54.898 53.050 0.162 0.000 0.852 101 N CB -0.097 38.487 38.487 0.161 0.000 1.003 101 N HN 0.277 nan 8.380 nan 0.000 0.424 102 M N -0.127 119.596 119.600 0.204 0.000 2.080 102 M HA -0.136 4.344 4.480 0.000 0.000 0.260 102 M C 2.238 178.593 176.300 0.092 0.000 1.068 102 M CA 1.179 56.538 55.300 0.099 0.000 1.109 102 M CB -0.236 32.411 32.600 0.079 0.000 1.342 102 M HN -0.069 nan 8.290 nan 0.000 0.405 103 V N -0.151 119.839 119.914 0.126 0.000 2.427 103 V HA -0.257 3.863 4.120 0.000 0.000 0.248 103 V C 2.119 178.275 176.094 0.104 0.000 1.051 103 V CA 1.784 64.132 62.300 0.080 0.000 1.048 103 V CB -0.761 31.099 31.823 0.063 0.000 0.666 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 F N 0.761 120.731 119.950 0.033 0.000 2.095 104 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 104 F C 2.594 178.435 175.800 0.069 0.000 1.104 104 F CA 2.530 60.562 58.000 0.053 0.000 1.232 104 F CB -0.215 38.835 39.000 0.084 0.000 0.987 104 F HN 0.141 nan 8.300 nan 0.000 0.475 105 Q N -0.166 119.872 119.800 0.396 0.000 1.994 105 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 105 Q C 2.051 178.116 176.000 0.108 0.000 0.976 105 Q CA 1.951 57.932 55.803 0.296 0.000 0.828 105 Q CB -0.125 28.831 28.738 0.364 0.000 0.894 105 Q HN 0.491 nan 8.270 nan 0.000 0.432 106 M N -0.431 119.195 119.600 0.043 0.000 2.509 106 M HA 0.225 4.706 4.480 0.000 0.000 0.250 106 M C 0.581 176.850 176.300 -0.051 0.000 1.132 106 M CA 0.528 55.824 55.300 -0.006 0.000 1.080 106 M CB 0.984 33.553 32.600 -0.052 0.000 1.408 106 M HN 0.342 nan 8.290 nan 0.000 0.484 107 G N 1.227 109.992 108.800 -0.059 0.000 2.716 107 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 107 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 107 G C 0.045 174.890 174.900 -0.092 0.000 1.337 107 G CA -0.108 44.941 45.100 -0.085 0.000 0.829 107 G HN 0.435 nan 8.290 nan 0.000 0.599 108 E N -0.353 119.797 120.200 -0.084 0.000 2.033 108 E HA -0.181 4.169 4.350 0.000 0.000 0.199 108 E C 2.592 179.126 176.600 -0.111 0.000 1.011 108 E CA 2.242 58.593 56.400 -0.081 0.000 0.815 108 E CB -0.213 29.446 29.700 -0.069 0.000 0.755 108 E HN 0.633 nan 8.360 nan 0.000 0.451 109 T N -0.143 114.344 114.554 -0.112 0.000 2.720 109 T HA -0.140 4.210 4.350 0.000 0.000 0.268 109 T C 1.628 176.206 174.700 -0.203 0.000 1.037 109 T CA 1.208 63.231 62.100 -0.128 0.000 1.144 109 T CB -0.667 68.142 68.868 -0.099 0.000 0.864 109 T HN 0.436 nan 8.240 nan 0.000 0.444 110 G N 1.043 109.709 108.800 -0.222 0.000 2.459 110 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 110 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 110 G C 1.702 176.159 174.900 -0.738 0.000 1.183 110 G CA 1.100 45.986 45.100 -0.358 0.000 0.776 110 G HN 0.445 nan 8.290 nan 0.000 0.552 111 V N 1.606 121.211 119.914 -0.514 0.000 2.358 111 V HA -0.073 4.047 4.120 0.000 0.000 0.246 111 V C 3.304 179.145 176.094 -0.422 0.000 1.047 111 V CA 1.846 63.825 62.300 -0.534 0.000 1.035 111 V CB -0.890 30.859 31.823 -0.123 0.000 0.658 111 V HN 0.473 nan 8.190 nan 0.000 0.452 112 A N 0.485 123.154 122.820 -0.252 0.000 2.131 112 A HA -0.062 4.258 4.320 0.000 0.000 0.220 112 A C 2.215 179.706 177.584 -0.154 0.000 1.158 112 A CA 1.653 53.608 52.037 -0.137 0.000 0.665 112 A CB -0.803 18.141 19.000 -0.093 0.000 0.795 112 A HN 0.568 nan 8.150 nan 0.000 0.460 113 G N -1.684 106.935 108.800 -0.301 0.000 2.777 113 G HA2 0.215 4.175 3.960 0.000 0.000 0.211 113 G HA3 0.215 4.175 3.960 0.000 0.000 0.211 113 G C 0.226 175.092 174.900 -0.057 0.000 1.149 113 G CA -0.197 44.786 45.100 -0.194 0.000 0.785 113 G HN 0.340 nan 8.290 nan 0.000 0.536 114 F N 2.933 122.899 119.950 0.026 0.000 2.662 114 F HA 0.230 4.757 4.527 -0.000 0.000 0.365 114 F C 1.902 177.726 175.800 0.040 0.000 1.222 114 F CA -0.831 57.188 58.000 0.031 0.000 1.315 114 F CB -1.058 37.967 39.000 0.042 0.000 1.711 114 F HN -0.099 nan 8.300 nan 0.000 0.651 115 T N -0.396 114.266 114.554 0.180 0.000 2.592 115 T HA -0.342 4.008 4.350 0.000 0.000 0.267 115 T C 1.923 176.686 174.700 0.106 0.000 1.060 115 T CA 2.269 64.435 62.100 0.110 0.000 1.167 115 T CB -0.373 68.536 68.868 0.068 0.000 0.863 115 T HN 0.497 nan 8.240 nan 0.000 0.431 116 N N 0.325 119.084 118.700 0.098 0.000 2.120 116 N HA -0.058 4.682 4.740 0.000 0.000 0.188 116 N C 2.244 177.815 175.510 0.101 0.000 1.024 116 N CA 1.057 54.148 53.050 0.070 0.000 0.852 116 N CB -0.148 38.361 38.487 0.036 0.000 1.003 116 N HN 0.181 nan 8.380 nan 0.000 0.424 117 S N 0.860 116.646 115.700 0.144 0.000 2.370 117 S HA -0.077 4.393 4.470 0.000 0.000 0.226 117 S C 1.906 176.679 174.600 0.290 0.000 1.033 117 S CA 0.885 59.226 58.200 0.234 0.000 1.011 117 S CB -0.247 63.098 63.200 0.242 0.000 0.852 117 S HN 0.239 nan 8.310 nan 0.000 0.457 118 L N 0.839 122.188 121.223 0.210 0.000 2.017 118 L HA -0.136 4.205 4.340 0.000 0.000 0.208 118 L C 2.686 179.595 176.870 0.065 0.000 1.073 118 L CA 1.613 56.534 54.840 0.135 0.000 0.745 118 L CB -0.599 41.530 42.059 0.116 0.000 0.894 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 R N 0.489 121.024 120.500 0.058 0.000 2.083 119 R HA -0.202 4.138 4.340 0.000 0.000 0.237 119 R C 2.337 178.627 176.300 -0.018 0.000 1.137 119 R CA 1.688 57.798 56.100 0.016 0.000 0.951 119 R CB -0.219 30.092 30.300 0.018 0.000 0.851 119 R HN 0.245 nan 8.270 nan 0.000 0.434 120 M N 0.138 119.747 119.600 0.015 0.000 2.080 120 M HA -0.189 4.291 4.480 0.000 0.000 0.260 120 M C 2.359 178.555 176.300 -0.173 0.000 1.068 120 M CA 1.751 57.032 55.300 -0.031 0.000 1.109 120 M CB -0.290 32.369 32.600 0.099 0.000 1.342 120 M HN 0.239 nan 8.290 nan 0.000 0.405 121 I N -0.087 120.384 120.570 -0.164 0.000 2.208 121 I HA -0.332 3.838 4.170 0.000 0.000 0.245 121 I C 2.697 178.663 176.117 -0.251 0.000 1.097 121 I CA 1.323 62.437 61.300 -0.310 0.000 1.363 121 I CB -0.350 37.492 38.000 -0.263 0.000 1.051 121 I HN 0.395 nan 8.210 nan 0.000 0.413 122 Q N 0.293 120.014 119.800 -0.132 0.000 2.119 122 Q HA -0.218 4.123 4.340 0.000 0.000 0.201 122 Q C 1.865 177.777 176.000 -0.146 0.000 0.972 122 Q CA 1.273 57.020 55.803 -0.093 0.000 0.847 122 Q CB -0.172 28.544 28.738 -0.037 0.000 0.903 122 Q HN 0.666 nan 8.270 nan 0.000 0.433 123 Q N 0.362 120.050 119.800 -0.187 0.000 2.444 123 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 123 Q C -0.292 175.501 176.000 -0.345 0.000 0.948 123 Q CA -0.032 55.651 55.803 -0.199 0.000 0.946 123 Q CB 0.121 28.769 28.738 -0.150 0.000 1.027 123 Q HN 0.191 nan 8.270 nan 0.000 0.513 124 K N 0.961 121.016 120.400 -0.575 0.000 3.071 124 K HA -0.185 4.135 4.320 0.000 0.000 0.265 124 K C -0.702 175.139 176.600 -1.265 0.000 1.060 124 K CA 0.474 56.068 56.287 -1.153 0.000 0.767 124 K CB -1.086 31.030 32.500 -0.640 0.000 1.241 124 K HN 0.289 nan 8.250 nan 0.000 0.486 125 R N 0.395 120.417 120.500 -0.796 0.000 3.657 125 R HA 0.046 4.386 4.340 0.000 0.000 0.220 125 R C 0.548 176.686 176.300 -0.269 0.000 1.548 125 R CA -0.228 55.611 56.100 -0.435 0.000 1.465 125 R CB -0.177 30.006 30.300 -0.195 0.000 1.330 125 R HN 0.301 nan 8.270 nan 0.000 0.707 126 W N 1.177 122.502 121.300 0.042 0.000 2.315 126 W HA -0.230 4.431 4.660 0.002 0.000 0.323 126 W C 1.216 177.826 176.519 0.152 0.000 1.233 126 W CA 1.123 58.513 57.345 0.076 0.000 1.267 126 W CB -0.307 29.180 29.460 0.045 0.000 1.160 126 W HN 0.381 nan 8.180 nan 0.000 0.474 127 D N 0.155 120.740 120.400 0.308 0.000 2.117 127 D HA -0.189 4.451 4.640 0.000 0.000 0.197 127 D C 1.883 178.270 176.300 0.147 0.000 0.987 127 D CA 1.892 56.017 54.000 0.209 0.000 0.829 127 D CB -0.553 40.334 40.800 0.145 0.000 0.961 127 D HN 0.356 nan 8.370 nan 0.000 0.460 128 E N -0.186 120.078 120.200 0.107 0.000 2.110 128 E HA -0.195 4.155 4.350 0.000 0.000 0.193 128 E C 1.835 178.473 176.600 0.063 0.000 0.988 128 E CA 0.673 57.103 56.400 0.050 0.000 0.804 128 E CB -0.353 29.359 29.700 0.021 0.000 0.745 128 E HN 0.472 nan 8.360 nan 0.000 0.458 129 W N 2.263 123.538 121.300 -0.041 0.000 2.355 129 W HA -0.143 4.516 4.660 -0.001 0.000 0.309 129 W C 2.530 179.022 176.519 -0.045 0.000 1.206 129 W CA 2.144 59.453 57.345 -0.061 0.000 1.284 129 W CB -0.300 29.116 29.460 -0.074 0.000 1.145 129 W HN 0.047 nan 8.180 nan 0.000 0.502 130 A N 0.182 123.127 122.820 0.209 0.000 1.865 130 A HA -0.234 4.086 4.320 0.000 0.000 0.217 130 A C 2.023 179.478 177.584 -0.216 0.000 1.191 130 A CA 2.804 54.842 52.037 0.001 0.000 0.623 130 A CB -1.359 17.783 19.000 0.236 0.000 0.826 130 A HN 0.230 nan 8.150 nan 0.000 0.444 131 V N 1.217 121.057 119.914 -0.124 0.000 2.332 131 V HA -0.318 3.803 4.120 0.000 0.000 0.248 131 V C 2.485 178.425 176.094 -0.257 0.000 1.055 131 V CA 2.259 64.458 62.300 -0.168 0.000 1.038 131 V CB -1.111 30.654 31.823 -0.097 0.000 0.651 131 V HN 0.765 nan 8.190 nan 0.000 0.450 132 N N -0.118 118.421 118.700 -0.269 0.000 2.058 132 N HA -0.195 4.545 4.740 0.000 0.000 0.191 132 N C 1.903 177.154 175.510 -0.432 0.000 1.037 132 N CA 1.647 54.511 53.050 -0.309 0.000 0.848 132 N CB -0.098 38.214 38.487 -0.292 0.000 1.021 132 N HN 0.274 nan 8.380 nan 0.000 0.422 133 M N 0.981 120.191 119.600 -0.650 0.000 2.267 133 M HA -0.072 4.408 4.480 0.000 0.000 0.263 133 M C 2.109 178.160 176.300 -0.414 0.000 1.063 133 M CA 0.658 55.601 55.300 -0.596 0.000 1.090 133 M CB -1.220 30.895 32.600 -0.808 0.000 1.392 133 M HN 0.207 nan 8.290 nan 0.000 0.422 134 A N -0.328 122.154 122.820 -0.564 0.000 2.225 134 A HA -0.134 4.186 4.320 0.000 0.000 0.215 134 A C 2.081 179.282 177.584 -0.638 0.000 1.164 134 A CA 1.305 52.756 52.037 -0.976 0.000 0.710 134 A CB -0.452 17.933 19.000 -1.025 0.000 0.780 134 A HN 0.385 nan 8.150 nan 0.000 0.473 135 K N 0.492 120.682 120.400 -0.350 0.000 2.367 135 K HA 0.071 4.391 4.320 0.000 0.000 0.194 135 K C 0.841 177.382 176.600 -0.098 0.000 1.027 135 K CA 0.519 56.688 56.287 -0.196 0.000 1.075 135 K CB 0.293 32.693 32.500 -0.167 0.000 0.845 135 K HN 0.556 nan 8.250 nan 0.000 0.529 136 S N 0.014 115.664 115.700 -0.083 0.000 2.589 136 S HA 0.066 4.536 4.470 0.000 0.000 0.265 136 S C 1.159 175.822 174.600 0.105 0.000 1.342 136 S CA -0.601 57.600 58.200 0.002 0.000 1.005 136 S CB 1.438 64.653 63.200 0.024 0.000 0.909 136 S HN 0.256 nan 8.310 nan 0.000 0.555 137 R N 0.006 120.582 120.500 0.126 0.000 2.081 137 R HA -0.147 4.194 4.340 0.000 0.000 0.235 137 R C 2.095 178.513 176.300 0.196 0.000 1.131 137 R CA 1.729 57.914 56.100 0.141 0.000 0.960 137 R CB -0.568 29.819 30.300 0.145 0.000 0.856 137 R HN 0.873 nan 8.270 nan 0.000 0.436 138 W N 0.726 122.070 121.300 0.075 0.000 2.302 138 W HA -0.322 4.339 4.660 0.002 0.000 0.320 138 W C 1.890 178.462 176.519 0.088 0.000 1.241 138 W CA 2.018 59.421 57.345 0.097 0.000 1.264 138 W CB -0.959 28.576 29.460 0.124 0.000 1.154 138 W HN 0.233 nan 8.180 nan 0.000 0.483 139 Y N 1.589 121.731 120.300 -0.264 0.000 2.242 139 Y HA -0.181 4.370 4.550 0.000 0.000 0.291 139 Y C 2.304 178.038 175.900 -0.276 0.000 1.137 139 Y CA 2.472 60.276 58.100 -0.492 0.000 1.181 139 Y CB -0.845 37.415 38.460 -0.333 0.000 0.989 139 Y HN -0.040 nan 8.280 nan 0.000 0.527 140 N N 0.054 118.769 118.700 0.025 0.000 2.331 140 N HA -0.150 4.590 4.740 0.000 0.000 0.180 140 N C 1.601 177.050 175.510 -0.103 0.000 1.019 140 N CA 1.089 54.130 53.050 -0.015 0.000 0.881 140 N CB -0.100 38.423 38.487 0.060 0.000 0.972 140 N HN 0.443 nan 8.380 nan 0.000 0.435 141 Q N 0.611 120.356 119.800 -0.092 0.000 2.137 141 Q HA 0.009 4.349 4.340 0.000 0.000 0.198 141 Q C 0.124 176.044 176.000 -0.133 0.000 0.960 141 Q CA 0.974 56.732 55.803 -0.074 0.000 0.847 141 Q CB 0.265 29.008 28.738 0.007 0.000 0.915 141 Q HN 0.292 nan 8.270 nan 0.000 0.448 142 T N -3.139 111.272 114.554 -0.239 0.000 3.428 142 T HA 0.336 4.686 4.350 0.000 0.000 0.301 142 T C -2.360 172.074 174.700 -0.444 0.000 1.323 142 T CA -1.497 60.453 62.100 -0.251 0.000 1.647 142 T CB 1.051 69.837 68.868 -0.137 0.000 0.871 142 T HN -0.007 nan 8.240 nan 0.000 0.627 143 P HA -0.165 nan 4.420 nan 0.000 0.216 143 P C 1.318 178.286 177.300 -0.553 0.000 1.154 143 P CA 1.272 63.883 63.100 -0.816 0.000 0.865 143 P CB 0.192 31.513 31.700 -0.632 0.000 0.789 144 N N -0.594 117.914 118.700 -0.320 0.000 2.080 144 N HA -0.139 4.601 4.740 0.000 0.000 0.189 144 N C 1.987 177.394 175.510 -0.172 0.000 1.036 144 N CA 0.915 53.842 53.050 -0.205 0.000 0.846 144 N CB -0.806 37.598 38.487 -0.138 0.000 1.015 144 N HN 0.096 nan 8.380 nan 0.000 0.423 145 R N 1.211 121.624 120.500 -0.146 0.000 2.073 145 R HA -0.019 4.321 4.340 0.000 0.000 0.234 145 R C 1.906 178.169 176.300 -0.061 0.000 1.134 145 R CA 1.417 57.493 56.100 -0.041 0.000 0.952 145 R CB -0.459 29.865 30.300 0.041 0.000 0.850 145 R HN 0.171 nan 8.270 nan 0.000 0.433 146 A N 1.870 124.489 122.820 -0.335 0.000 1.883 146 A HA -0.195 4.125 4.320 0.000 0.000 0.217 146 A C 2.200 179.685 177.584 -0.165 0.000 1.186 146 A CA 1.630 53.312 52.037 -0.592 0.000 0.624 146 A CB -0.597 17.630 19.000 -1.289 0.000 0.822 146 A HN 0.269 nan 8.150 nan 0.000 0.444 147 K N -0.140 120.173 120.400 -0.144 0.000 2.103 147 K HA -0.159 4.161 4.320 0.000 0.000 0.207 147 K C 2.230 178.870 176.600 0.067 0.000 1.048 147 K CA 1.476 57.785 56.287 0.038 0.000 0.930 147 K CB -0.264 32.230 32.500 -0.010 0.000 0.716 147 K HN 0.530 nan 8.250 nan 0.000 0.444 148 R N -0.038 120.468 120.500 0.009 0.000 2.073 148 R HA -0.086 4.255 4.340 0.000 0.000 0.234 148 R C 2.388 178.830 176.300 0.238 0.000 1.134 148 R CA 1.376 57.463 56.100 -0.021 0.000 0.952 148 R CB -0.408 29.718 30.300 -0.291 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.478 121.620 119.914 0.380 0.000 2.343 149 V HA -0.224 3.896 4.120 0.000 0.000 0.247 149 V C 2.296 178.746 176.094 0.594 0.000 1.051 149 V CA 1.629 64.257 62.300 0.546 0.000 1.036 149 V CB -0.374 31.867 31.823 0.696 0.000 0.654 149 V HN 0.282 nan 8.190 nan 0.000 0.451 150 I N -0.076 120.838 120.570 0.574 0.000 2.286 150 I HA -0.238 3.932 4.170 0.000 0.000 0.248 150 I C 2.485 178.910 176.117 0.512 0.000 1.115 150 I CA 1.781 63.469 61.300 0.647 0.000 1.392 150 I CB -0.449 37.785 38.000 0.391 0.000 1.065 150 I HN 0.323 nan 8.210 nan 0.000 0.418 151 T N -0.264 114.486 114.554 0.326 0.000 2.857 151 T HA -0.125 4.225 4.350 0.000 0.000 0.266 151 T C 1.877 176.692 174.700 0.192 0.000 1.048 151 T CA 1.770 64.004 62.100 0.222 0.000 1.139 151 T CB -0.197 68.755 68.868 0.140 0.000 0.874 151 T HN 0.358 nan 8.240 nan 0.000 0.455 152 T N 1.742 116.435 114.554 0.232 0.000 2.708 152 T HA -0.028 4.323 4.350 0.000 0.000 0.266 152 T C 1.536 176.233 174.700 -0.005 0.000 1.037 152 T CA 0.799 62.957 62.100 0.096 0.000 1.146 152 T CB -0.447 68.515 68.868 0.157 0.000 0.865 152 T HN 0.218 nan 8.240 nan 0.000 0.435 153 F N 1.893 121.838 119.950 -0.009 0.000 2.171 153 F HA 0.048 4.575 4.527 -0.001 0.000 0.300 153 F C 2.508 178.152 175.800 -0.259 0.000 1.090 153 F CA 0.796 58.693 58.000 -0.171 0.000 1.293 153 F CB -0.312 38.596 39.000 -0.152 0.000 1.013 153 F HN -0.041 nan 8.300 nan 0.000 0.486 154 R N -0.552 120.082 120.500 0.224 0.000 2.073 154 R HA -0.117 4.223 4.340 0.000 0.000 0.229 154 R C 2.099 178.313 176.300 -0.143 0.000 1.120 154 R CA 1.985 58.166 56.100 0.134 0.000 0.967 154 R CB -0.411 30.057 30.300 0.281 0.000 0.862 154 R HN 0.402 nan 8.270 nan 0.000 0.436 155 T N -4.152 110.329 114.554 -0.121 0.000 3.037 155 T HA 0.188 4.538 4.350 0.000 0.000 0.252 155 T C 1.312 175.834 174.700 -0.297 0.000 1.073 155 T CA 0.568 62.557 62.100 -0.184 0.000 1.091 155 T CB 0.606 69.427 68.868 -0.078 0.000 0.935 155 T HN 0.406 nan 8.240 nan 0.000 0.488 156 G N 1.693 110.284 108.800 -0.350 0.000 2.155 156 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 156 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 156 G C 0.252 174.926 174.900 -0.376 0.000 0.983 156 G CA 0.753 45.603 45.100 -0.416 0.000 0.676 156 G HN 1.244 nan 8.290 nan 0.000 0.528 157 T N -4.083 110.297 114.554 -0.290 0.000 2.942 157 T HA 0.581 4.931 4.350 0.000 0.000 0.289 157 T C 0.459 175.040 174.700 -0.198 0.000 1.044 157 T CA -0.514 61.451 62.100 -0.225 0.000 1.023 157 T CB 1.515 70.343 68.868 -0.067 0.000 1.123 157 T HN 0.307 nan 8.240 nan 0.000 0.512 158 W N 0.328 121.654 121.300 0.043 0.000 3.325 158 W HA 0.239 4.900 4.660 0.001 0.000 0.370 158 W C 0.959 177.574 176.519 0.160 0.000 1.169 158 W CA -0.654 56.761 57.345 0.117 0.000 1.874 158 W CB 0.156 29.654 29.460 0.063 0.000 1.076 158 W HN 0.753 nan 8.180 nan 0.000 0.684 159 D N 0.925 121.486 120.400 0.270 0.000 2.133 159 D HA -0.235 4.405 4.640 0.000 0.000 0.195 159 D C 2.237 178.628 176.300 0.152 0.000 0.997 159 D CA 1.858 55.964 54.000 0.176 0.000 0.840 159 D CB -0.571 40.286 40.800 0.096 0.000 0.947 159 D HN 0.198 nan 8.370 nan 0.000 0.452 160 A N -0.403 122.502 122.820 0.141 0.000 2.070 160 A HA -0.165 4.155 4.320 0.000 0.000 0.220 160 A C 1.415 178.889 177.584 -0.184 0.000 1.159 160 A CA 0.892 52.909 52.037 -0.033 0.000 0.656 160 A CB -0.667 18.279 19.000 -0.090 0.000 0.800 160 A HN 0.294 nan 8.150 nan 0.000 0.453 161 Y N -0.060 120.333 120.300 0.155 0.000 2.457 161 Y HA 0.179 4.729 4.550 0.000 0.000 0.263 161 Y C 1.055 176.999 175.900 0.072 0.000 1.164 161 Y CA 0.395 58.568 58.100 0.121 0.000 1.274 161 Y CB 0.151 38.706 38.460 0.159 0.000 1.097 161 Y HN 0.426 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.352 56.287 0.109 0.000 0.838 162 K CB 0.000 32.569 32.500 0.116 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543