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 4lzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN 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 0.000 175.825 176.300 -0.792 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.872 0.000 0.988 1 M CB 0.000 31.600 32.600 -1.666 0.000 1.302 2 N N 1.739 120.082 118.700 -0.595 0.000 2.972 2 N HA 0.501 5.240 4.740 -0.001 0.000 0.262 2 N C -0.084 175.305 175.510 -0.202 0.000 1.478 2 N CA -0.807 52.100 53.050 -0.238 0.000 0.841 2 N CB 0.403 38.870 38.487 -0.033 0.000 1.512 2 N HN 0.620 nan 8.380 nan 0.000 0.548 3 I N -0.311 120.215 120.570 -0.073 0.000 2.208 3 I HA -0.061 4.108 4.170 -0.001 0.000 0.245 3 I C 1.146 177.085 176.117 -0.298 0.000 1.097 3 I CA 1.428 62.611 61.300 -0.195 0.000 1.363 3 I CB -0.541 37.284 38.000 -0.291 0.000 1.051 3 I HN 0.604 nan 8.210 nan 0.000 0.413 4 F N 0.899 120.758 119.950 -0.152 0.000 2.102 4 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 4 F C 2.527 178.352 175.800 0.042 0.000 1.105 4 F CA 1.886 59.829 58.000 -0.096 0.000 1.239 4 F CB -0.862 38.053 39.000 -0.142 0.000 0.991 4 F HN 0.101 nan 8.300 nan 0.000 0.474 5 E N -0.209 120.044 120.200 0.088 0.000 2.150 5 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 5 E C 2.201 178.738 176.600 -0.106 0.000 0.985 5 E CA 1.094 57.483 56.400 -0.019 0.000 0.814 5 E CB -0.248 29.366 29.700 -0.143 0.000 0.752 5 E HN 0.422 nan 8.360 nan 0.000 0.466 6 M N 0.621 120.078 119.600 -0.238 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 6 M C 2.123 178.338 176.300 -0.141 0.000 1.069 6 M CA 1.520 56.598 55.300 -0.371 0.000 1.117 6 M CB -0.013 32.341 32.600 -0.411 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.248 120.923 121.223 -0.087 0.000 2.131 7 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 7 L C 2.596 179.438 176.870 -0.046 0.000 1.092 7 L CA 1.125 55.924 54.840 -0.069 0.000 0.759 7 L CB -0.583 41.375 42.059 -0.168 0.000 0.903 7 L HN 0.340 nan 8.230 nan 0.000 0.435 8 R N 0.723 121.234 120.500 0.018 0.000 2.115 8 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 8 R C 2.008 178.294 176.300 -0.024 0.000 1.111 8 R CA 1.503 57.564 56.100 -0.064 0.000 0.976 8 R CB -0.425 29.888 30.300 0.022 0.000 0.870 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.432 121.022 120.570 0.032 0.000 2.202 9 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 9 I C 1.400 177.574 176.117 0.096 0.000 1.091 9 I CA 1.474 62.824 61.300 0.083 0.000 1.368 9 I CB -0.253 37.857 38.000 0.183 0.000 1.058 9 I HN 0.187 nan 8.210 nan 0.000 0.410 10 D N 0.367 120.845 120.400 0.129 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 10 D C 2.063 178.416 176.300 0.088 0.000 0.974 10 D CA 1.057 55.135 54.000 0.131 0.000 0.841 10 D CB -0.017 40.894 40.800 0.184 0.000 0.953 10 D HN 0.339 nan 8.370 nan 0.000 0.478 11 E N -0.096 120.133 120.200 0.049 0.000 2.307 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 11 E C 1.368 177.973 176.600 0.007 0.000 0.975 11 E CA 0.501 56.939 56.400 0.063 0.000 0.878 11 E CB 0.713 30.452 29.700 0.064 0.000 0.845 11 E HN 0.183 nan 8.360 nan 0.000 0.488 12 G N 1.571 110.346 108.800 -0.043 0.000 2.741 12 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.222 12 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.222 12 G C -0.960 173.880 174.900 -0.100 0.000 1.364 12 G CA -0.108 44.948 45.100 -0.074 0.000 0.866 12 G HN 0.179 nan 8.290 nan 0.000 0.555 13 L N -0.189 120.972 121.223 -0.103 0.000 2.436 13 L HA 0.904 5.243 4.340 -0.001 0.000 0.268 13 L C -0.151 176.665 176.870 -0.091 0.000 0.974 13 L CA -0.733 54.057 54.840 -0.083 0.000 0.826 13 L CB 1.855 43.874 42.059 -0.066 0.000 1.291 13 L HN 0.836 nan 8.230 nan 0.000 0.406 14 R N 5.414 125.882 120.500 -0.053 0.000 2.533 14 R HA 0.467 4.806 4.340 -0.001 0.000 0.288 14 R C -0.173 176.168 176.300 0.068 0.000 1.039 14 R CA -0.672 55.394 56.100 -0.056 0.000 0.909 14 R CB 1.842 31.980 30.300 -0.270 0.000 1.195 14 R HN 0.726 nan 8.270 nan 0.000 0.438 15 L N 1.331 122.585 121.223 0.051 0.000 2.592 15 L HA 0.196 4.536 4.340 -0.001 0.000 0.227 15 L C 0.454 177.375 176.870 0.085 0.000 1.127 15 L CA 0.409 55.288 54.840 0.065 0.000 0.884 15 L CB -0.171 41.909 42.059 0.036 0.000 1.065 15 L HN 0.327 nan 8.230 nan 0.000 0.457 16 K N 0.620 121.091 120.400 0.119 0.000 2.375 16 K HA 0.457 4.777 4.320 -0.001 0.000 0.249 16 K C -0.311 176.414 176.600 0.209 0.000 0.942 16 K CA -0.618 55.744 56.287 0.125 0.000 0.806 16 K CB 1.615 34.171 32.500 0.093 0.000 1.227 16 K HN -0.129 nan 8.250 nan 0.000 0.430 17 I N 4.902 125.565 120.570 0.154 0.000 2.919 17 I HA -0.054 4.116 4.170 -0.001 0.000 0.303 17 I C -0.183 176.094 176.117 0.266 0.000 1.221 17 I CA 0.679 62.073 61.300 0.157 0.000 1.444 17 I CB -0.194 37.840 38.000 0.057 0.000 1.331 17 I HN 0.653 nan 8.210 nan 0.000 0.572 18 Y N 4.350 124.755 120.300 0.175 0.000 2.677 18 Y HA 0.647 5.196 4.550 -0.001 0.000 0.334 18 Y C -1.242 174.751 175.900 0.155 0.000 1.154 18 Y CA -1.619 56.570 58.100 0.149 0.000 1.070 18 Y CB 0.953 39.465 38.460 0.087 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.475 19 K N 2.163 122.638 120.400 0.125 0.000 2.159 19 K HA 0.230 4.550 4.320 -0.001 0.000 0.266 19 K C -0.893 175.738 176.600 0.051 0.000 0.975 19 K CA -0.862 55.380 56.287 -0.075 0.000 0.865 19 K CB 1.180 33.598 32.500 -0.137 0.000 1.087 19 K HN 0.833 nan 8.250 nan 0.000 0.446 20 D N 0.618 120.982 120.400 -0.060 0.000 2.398 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.264 20 D C 1.166 177.484 176.300 0.029 0.000 1.263 20 D CA -0.144 53.903 54.000 0.079 0.000 1.037 20 D CB 0.079 40.919 40.800 0.067 0.000 1.101 20 D HN 0.566 nan 8.370 nan 0.000 0.551 21 T N -3.058 111.525 114.554 0.048 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.001 0.000 0.271 21 T C 1.028 175.678 174.700 -0.082 0.000 1.085 21 T CA 0.879 62.980 62.100 0.001 0.000 1.125 21 T CB -0.257 68.627 68.868 0.027 0.000 0.874 21 T HN 0.427 nan 8.240 nan 0.000 0.494 22 E N 0.880 120.981 120.200 -0.166 0.000 2.479 22 E HA 0.250 4.599 4.350 -0.001 0.000 0.193 22 E C 1.539 177.772 176.600 -0.613 0.000 1.049 22 E CA 0.487 56.662 56.400 -0.375 0.000 0.870 22 E CB 0.145 29.575 29.700 -0.449 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.315 109.866 108.800 -0.415 0.000 2.132 23 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.234 23 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.234 23 G C -0.276 174.377 174.900 -0.411 0.000 0.989 23 G CA -0.006 44.868 45.100 -0.376 0.000 0.676 23 G HN 0.147 nan 8.290 nan 0.000 0.522 24 Y N -0.597 119.581 120.300 -0.204 0.000 2.376 24 Y HA 0.643 5.192 4.550 -0.001 0.000 0.325 24 Y C 0.734 176.463 175.900 -0.284 0.000 1.199 24 Y CA -1.976 55.978 58.100 -0.244 0.000 1.206 24 Y CB 0.485 38.870 38.460 -0.126 0.000 1.229 24 Y HN 0.147 nan 8.280 nan 0.000 0.480 25 Y N 1.252 121.595 120.300 0.072 0.000 2.544 25 Y HA 0.282 4.831 4.550 -0.001 0.000 0.330 25 Y C 0.555 176.364 175.900 -0.152 0.000 1.136 25 Y CA 0.105 58.167 58.100 -0.064 0.000 1.417 25 Y CB 0.118 38.563 38.460 -0.025 0.000 1.229 25 Y HN 0.515 nan 8.280 nan 0.000 0.532 26 T N 4.428 118.874 114.554 -0.180 0.000 2.864 26 T HA 0.716 5.065 4.350 -0.001 0.000 0.299 26 T C -1.294 173.209 174.700 -0.329 0.000 1.166 26 T CA -0.719 61.183 62.100 -0.330 0.000 1.007 26 T CB 2.145 70.645 68.868 -0.614 0.000 1.219 26 T HN 0.488 nan 8.240 nan 0.000 0.506 27 I N -0.439 120.123 120.570 -0.013 0.000 3.093 27 I HA 0.585 4.754 4.170 -0.001 0.000 0.308 27 I C 0.508 176.811 176.117 0.310 0.000 1.303 27 I CA 0.398 61.825 61.300 0.213 0.000 0.975 27 I CB 1.650 39.744 38.000 0.156 0.000 1.286 27 I HN 0.951 nan 8.210 nan 0.000 0.459 28 G N 4.478 113.449 108.800 0.284 0.000 2.531 28 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.274 28 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.274 28 G C -0.127 174.861 174.900 0.148 0.000 1.159 28 G CA 0.275 45.479 45.100 0.174 0.000 0.969 28 G HN 0.762 nan 8.290 nan 0.000 0.554 29 I N 2.727 123.331 120.570 0.057 0.000 2.243 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.289 29 I C 1.453 177.673 176.117 0.170 0.000 1.140 29 I CA 0.895 62.139 61.300 -0.094 0.000 1.289 29 I CB 0.159 37.740 38.000 -0.697 0.000 1.498 29 I HN 1.802 nan 8.210 nan 0.000 0.561 30 G N 2.823 111.799 108.800 0.293 0.000 2.225 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.267 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.267 30 G C 0.177 175.219 174.900 0.237 0.000 1.024 30 G CA 0.037 45.348 45.100 0.352 0.000 0.784 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N -0.326 118.830 119.070 0.143 0.000 2.846 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.278 31 H C 0.704 176.029 175.328 -0.004 0.000 1.117 31 H CA -0.820 55.261 56.048 0.054 0.000 1.406 31 H CB 0.382 30.199 29.762 0.091 0.000 1.445 31 H HN 0.368 nan 8.280 nan 0.000 0.469 32 L N 5.577 126.545 121.223 -0.424 0.000 2.499 32 L HA 0.043 4.383 4.340 -0.001 0.000 0.273 32 L C -0.138 176.542 176.870 -0.317 0.000 1.195 32 L CA 0.529 55.194 54.840 -0.291 0.000 0.882 32 L CB 0.253 42.159 42.059 -0.254 0.000 1.133 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 2.990 124.147 121.223 -0.109 0.000 2.200 33 L HA 0.257 4.596 4.340 -0.001 0.000 0.200 33 L C 0.783 177.627 176.870 -0.044 0.000 1.072 33 L CA 0.697 55.523 54.840 -0.024 0.000 0.787 33 L CB -0.037 42.055 42.059 0.055 0.000 0.957 33 L HN 0.786 nan 8.230 nan 0.000 0.459 34 T N -1.681 112.851 114.554 -0.036 0.000 2.957 34 T HA 0.202 4.552 4.350 -0.001 0.000 0.336 34 T C -0.392 174.230 174.700 -0.130 0.000 1.462 34 T CA -0.651 61.412 62.100 -0.061 0.000 1.073 34 T CB 1.499 70.374 68.868 0.012 0.000 1.319 34 T HN -0.006 nan 8.240 nan 0.000 0.485 35 K N 1.276 121.512 120.400 -0.273 0.000 2.444 35 K HA 0.170 4.489 4.320 -0.001 0.000 0.193 35 K C 0.951 177.504 176.600 -0.078 0.000 1.024 35 K CA -0.082 55.909 56.287 -0.493 0.000 1.077 35 K CB 0.334 32.439 32.500 -0.658 0.000 0.833 35 K HN 0.478 nan 8.250 nan 0.000 0.517 36 S N 1.628 117.339 115.700 0.018 0.000 2.580 36 S HA 0.137 4.607 4.470 -0.001 0.000 0.274 36 S C -1.807 172.914 174.600 0.202 0.000 1.329 36 S CA -1.346 56.909 58.200 0.091 0.000 1.036 36 S CB 0.923 64.161 63.200 0.062 0.000 0.919 36 S HN -0.114 nan 8.310 nan 0.000 0.515 37 P HA 0.073 nan 4.420 nan 0.000 0.229 37 P C 0.239 177.733 177.300 0.323 0.000 1.160 37 P CA 0.362 63.585 63.100 0.204 0.000 0.777 37 P CB -0.041 31.729 31.700 0.117 0.000 0.814 38 S N 0.247 116.077 115.700 0.217 0.000 2.474 38 S HA 0.134 4.603 4.470 -0.001 0.000 0.276 38 S C 1.063 175.657 174.600 -0.011 0.000 1.227 38 S CA -0.665 57.607 58.200 0.121 0.000 1.050 38 S CB 0.001 63.230 63.200 0.048 0.000 0.939 38 S HN -0.119 nan 8.310 nan 0.000 0.490 39 L N 5.810 126.953 121.223 -0.132 0.000 2.275 39 L HA 0.054 4.394 4.340 -0.001 0.000 0.215 39 L C 1.743 178.433 176.870 -0.300 0.000 1.119 39 L CA 1.676 56.219 54.840 -0.495 0.000 0.790 39 L CB -0.615 41.270 42.059 -0.290 0.000 0.919 39 L HN 0.661 nan 8.230 nan 0.000 0.443 40 N N -0.069 118.544 118.700 -0.144 0.000 2.250 40 N HA -0.012 4.727 4.740 -0.001 0.000 0.181 40 N C 1.839 177.296 175.510 -0.087 0.000 1.017 40 N CA 1.241 54.233 53.050 -0.097 0.000 0.866 40 N CB -0.184 38.273 38.487 -0.050 0.000 0.985 40 N HN 0.479 nan 8.380 nan 0.000 0.429 41 A N 1.043 123.820 122.820 -0.072 0.000 1.972 41 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 41 A C 2.329 179.873 177.584 -0.066 0.000 1.169 41 A CA 1.790 53.800 52.037 -0.045 0.000 0.635 41 A CB -0.583 18.412 19.000 -0.009 0.000 0.810 41 A HN 0.305 nan 8.150 nan 0.000 0.446 42 A N -0.185 122.549 122.820 -0.144 0.000 1.898 42 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 42 A C 2.095 179.606 177.584 -0.122 0.000 1.181 42 A CA 1.735 53.673 52.037 -0.165 0.000 0.620 42 A CB -0.381 18.363 19.000 -0.425 0.000 0.819 42 A HN 0.509 nan 8.150 nan 0.000 0.442 43 K N -0.395 119.919 120.400 -0.142 0.000 2.148 43 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 43 K C 2.392 178.963 176.600 -0.048 0.000 1.050 43 K CA 1.211 57.446 56.287 -0.087 0.000 0.942 43 K CB -0.148 32.300 32.500 -0.086 0.000 0.724 43 K HN 0.437 nan 8.250 nan 0.000 0.446 44 S N 0.823 116.496 115.700 -0.046 0.000 2.355 44 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 44 S C 1.794 176.386 174.600 -0.014 0.000 1.031 44 S CA 1.113 59.297 58.200 -0.027 0.000 0.993 44 S CB -0.050 63.136 63.200 -0.025 0.000 0.859 44 S HN 0.192 nan 8.310 nan 0.000 0.453 45 E N 0.939 121.132 120.200 -0.012 0.000 2.077 45 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 45 E C 2.103 178.717 176.600 0.022 0.000 0.989 45 E CA 0.900 57.305 56.400 0.009 0.000 0.800 45 E CB -0.645 29.063 29.700 0.015 0.000 0.746 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 L N 1.861 123.092 121.223 0.014 0.000 2.012 46 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 46 L C 1.556 178.429 176.870 0.005 0.000 1.073 46 L CA 1.967 56.818 54.840 0.018 0.000 0.748 46 L CB -0.459 41.606 42.059 0.010 0.000 0.891 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 D N -0.427 119.971 120.400 -0.003 0.000 2.178 47 D HA -0.207 4.433 4.640 -0.001 0.000 0.202 47 D C 2.110 178.408 176.300 -0.002 0.000 0.974 47 D CA 1.292 55.289 54.000 -0.004 0.000 0.841 47 D CB -0.055 40.741 40.800 -0.007 0.000 0.953 47 D HN 0.447 nan 8.370 nan 0.000 0.478 48 K N 0.803 121.204 120.400 0.001 0.000 2.057 48 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 48 K C 1.969 178.572 176.600 0.005 0.000 1.049 48 K CA 1.299 57.588 56.287 0.004 0.000 0.931 48 K CB -0.012 32.492 32.500 0.007 0.000 0.714 48 K HN 0.006 nan 8.250 nan 0.000 0.440 49 A N 0.927 123.752 122.820 0.009 0.000 1.969 49 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 49 A C 1.928 179.496 177.584 -0.026 0.000 1.169 49 A CA 1.114 53.149 52.037 -0.004 0.000 0.635 49 A CB -0.271 18.727 19.000 -0.004 0.000 0.810 49 A HN 0.313 nan 8.150 nan 0.000 0.445 50 I N -1.803 118.755 120.570 -0.020 0.000 2.867 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.265 50 I C 1.808 177.919 176.117 -0.010 0.000 1.162 50 I CA 1.390 62.679 61.300 -0.019 0.000 1.471 50 I CB -1.310 36.682 38.000 -0.014 0.000 1.123 50 I HN 0.512 nan 8.210 nan 0.000 0.440 51 G N 2.690 111.486 108.800 -0.006 0.000 2.132 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 51 G C 0.383 175.281 174.900 -0.003 0.000 1.000 51 G CA 0.413 45.510 45.100 -0.004 0.000 0.693 51 G HN 0.591 nan 8.290 nan 0.000 0.515 52 R N -1.782 118.716 120.500 -0.003 0.000 2.733 52 R HA 0.534 4.873 4.340 -0.001 0.000 0.272 52 R C -1.294 175.004 176.300 -0.003 0.000 1.029 52 R CA -0.966 55.133 56.100 -0.003 0.000 0.888 52 R CB 0.220 30.519 30.300 -0.002 0.000 1.251 52 R HN -0.010 nan 8.270 nan 0.000 0.464 53 N N 0.266 118.964 118.700 -0.003 0.000 2.402 53 N HA 0.187 4.927 4.740 -0.001 0.000 0.252 53 N C -0.138 175.371 175.510 -0.003 0.000 1.118 53 N CA -0.227 52.821 53.050 -0.004 0.000 0.945 53 N CB 0.690 39.174 38.487 -0.004 0.000 1.147 53 N HN 0.518 nan 8.380 nan 0.000 0.495 54 C N 1.367 120.665 119.300 -0.003 0.000 2.551 54 C HA 0.231 4.691 4.460 -0.001 0.000 0.277 54 C C 0.955 175.945 174.990 -0.000 0.000 1.349 54 C CA -0.321 58.697 59.018 -0.000 0.000 1.750 54 C CB -1.290 26.451 27.740 0.002 0.000 2.058 54 C HN 0.907 nan 8.230 nan 0.000 0.518 55 N N 0.083 118.780 118.700 -0.005 0.000 2.727 55 N HA -0.127 4.612 4.740 -0.001 0.000 0.251 55 N C 0.743 176.250 175.510 -0.004 0.000 1.040 55 N CA 1.283 54.328 53.050 -0.007 0.000 0.712 55 N CB -1.307 37.178 38.487 -0.004 0.000 0.912 55 N HN 0.877 nan 8.380 nan 0.000 0.545 56 G N -2.307 106.489 108.800 -0.008 0.000 2.175 56 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.265 56 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.265 56 G C 0.007 174.921 174.900 0.024 0.000 0.979 56 G CA 0.657 45.757 45.100 -0.000 0.000 0.663 56 G HN 0.922 nan 8.290 nan 0.000 0.533 57 V N 1.389 121.316 119.914 0.022 0.000 2.789 57 V HA 0.787 4.906 4.120 -0.001 0.000 0.311 57 V C 0.410 176.520 176.094 0.027 0.000 1.073 57 V CA -0.405 61.913 62.300 0.031 0.000 0.921 57 V CB 2.029 33.867 31.823 0.025 0.000 1.009 57 V HN 0.707 nan 8.190 nan 0.000 0.426 58 I N 0.716 121.306 120.570 0.034 0.000 3.206 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.313 58 I C 0.159 176.291 176.117 0.025 0.000 1.103 58 I CA -0.646 60.670 61.300 0.026 0.000 0.985 58 I CB 2.518 40.535 38.000 0.028 0.000 1.240 58 I HN 0.663 nan 8.210 nan 0.000 0.464 59 T N -1.355 113.211 114.554 0.020 0.000 2.912 59 T HA 0.325 4.674 4.350 -0.001 0.000 0.280 59 T C 0.754 175.467 174.700 0.022 0.000 0.989 59 T CA -0.530 61.581 62.100 0.017 0.000 0.995 59 T CB 1.836 70.711 68.868 0.012 0.000 1.077 59 T HN 0.876 nan 8.240 nan 0.000 0.531 60 K N 0.144 120.555 120.400 0.018 0.000 2.032 60 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 60 K C 1.524 178.141 176.600 0.029 0.000 1.048 60 K CA 2.039 58.339 56.287 0.021 0.000 0.927 60 K CB -0.425 32.084 32.500 0.014 0.000 0.712 60 K HN 0.640 nan 8.250 nan 0.000 0.441 61 D N 0.566 120.979 120.400 0.022 0.000 2.104 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 61 D C 1.728 178.046 176.300 0.029 0.000 0.994 61 D CA 1.364 55.377 54.000 0.022 0.000 0.830 61 D CB -0.032 40.775 40.800 0.011 0.000 0.959 61 D HN 0.338 nan 8.370 nan 0.000 0.452 62 E N 0.076 120.290 120.200 0.024 0.000 2.077 62 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 62 E C 2.087 178.707 176.600 0.033 0.000 0.989 62 E CA 0.981 57.393 56.400 0.020 0.000 0.800 62 E CB -0.087 29.620 29.700 0.012 0.000 0.746 62 E HN 0.235 nan 8.360 nan 0.000 0.452 63 A N 1.279 124.127 122.820 0.047 0.000 1.902 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 63 A C 1.916 179.576 177.584 0.127 0.000 1.181 63 A CA 1.585 53.664 52.037 0.070 0.000 0.623 63 A CB -0.407 18.627 19.000 0.056 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.752 119.524 120.200 0.127 0.000 2.204 64 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 64 E C 2.035 178.747 176.600 0.186 0.000 0.989 64 E CA 1.185 57.705 56.400 0.200 0.000 0.824 64 E CB -0.045 29.730 29.700 0.126 0.000 0.756 64 E HN 0.668 nan 8.360 nan 0.000 0.477 65 K N 0.884 121.349 120.400 0.108 0.000 2.025 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 65 K C 2.022 178.684 176.600 0.103 0.000 1.049 65 K CA 0.856 57.191 56.287 0.079 0.000 0.933 65 K CB -0.013 32.509 32.500 0.036 0.000 0.714 65 K HN 0.060 nan 8.250 nan 0.000 0.438 66 L N 0.315 121.587 121.223 0.081 0.000 2.079 66 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 66 L C 2.437 179.465 176.870 0.264 0.000 1.081 66 L CA 0.983 55.850 54.840 0.046 0.000 0.752 66 L CB -0.501 41.489 42.059 -0.115 0.000 0.896 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 F N 1.483 121.529 119.950 0.160 0.000 2.102 67 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 67 F C 2.427 178.419 175.800 0.321 0.000 1.105 67 F CA 1.435 59.600 58.000 0.275 0.000 1.239 67 F CB -0.546 38.604 39.000 0.252 0.000 0.991 67 F HN 0.117 nan 8.300 nan 0.000 0.474 68 N N 0.552 119.408 118.700 0.260 0.000 2.104 68 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 68 N C 1.858 177.461 175.510 0.155 0.000 1.024 68 N CA 1.630 54.786 53.050 0.176 0.000 0.853 68 N CB -0.609 37.921 38.487 0.072 0.000 1.008 68 N HN 0.509 nan 8.380 nan 0.000 0.424 69 Q N 0.350 120.238 119.800 0.146 0.000 2.084 69 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 69 Q C 1.140 177.226 176.000 0.142 0.000 0.978 69 Q CA 1.201 57.075 55.803 0.118 0.000 0.844 69 Q CB -0.042 28.753 28.738 0.096 0.000 0.898 69 Q HN 0.349 nan 8.270 nan 0.000 0.426 70 D N -0.096 120.442 120.400 0.229 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 70 D C 1.963 178.417 176.300 0.257 0.000 0.987 70 D CA 0.868 55.024 54.000 0.260 0.000 0.829 70 D CB -0.135 40.901 40.800 0.392 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.460 71 V N 0.912 120.939 119.914 0.188 0.000 2.358 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 71 V C 2.108 178.198 176.094 -0.006 0.000 1.047 71 V CA 1.783 64.073 62.300 -0.016 0.000 1.035 71 V CB -0.436 31.073 31.823 -0.523 0.000 0.658 71 V HN 0.086 nan 8.190 nan 0.000 0.452 72 D N 0.300 120.721 120.400 0.035 0.000 2.104 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 72 D C 2.117 178.426 176.300 0.015 0.000 0.994 72 D CA 1.656 55.674 54.000 0.030 0.000 0.830 72 D CB -0.164 40.667 40.800 0.052 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.302 123.142 122.820 0.034 0.000 1.933 73 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 73 A C 2.339 179.922 177.584 -0.001 0.000 1.175 73 A CA 2.107 54.153 52.037 0.015 0.000 0.628 73 A CB -1.013 18.002 19.000 0.026 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.433 122.401 122.820 0.023 0.000 1.877 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.239 179.796 177.584 -0.044 0.000 1.186 74 A CA 1.848 53.895 52.037 0.016 0.000 0.620 74 A CB -1.069 17.994 19.000 0.105 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.055 119.931 119.914 -0.063 0.000 2.255 75 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 75 V C 2.664 178.660 176.094 -0.164 0.000 1.051 75 V CA 2.437 64.650 62.300 -0.144 0.000 1.018 75 V CB -0.858 30.900 31.823 -0.108 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N -0.040 120.405 120.500 -0.092 0.000 2.096 76 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 76 R C 2.448 178.701 176.300 -0.078 0.000 1.127 76 R CA 1.413 57.467 56.100 -0.075 0.000 0.968 76 R CB -0.785 29.491 30.300 -0.039 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 0.915 109.674 108.800 -0.069 0.000 2.408 77 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 77 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 77 G C 1.426 176.279 174.900 -0.078 0.000 1.150 77 G CA 0.439 45.503 45.100 -0.060 0.000 0.776 77 G HN 0.162 nan 8.290 nan 0.000 0.542 78 I N 0.430 120.928 120.570 -0.120 0.000 2.226 78 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 78 I C 2.553 178.581 176.117 -0.149 0.000 1.100 78 I CA 0.763 61.975 61.300 -0.148 0.000 1.374 78 I CB -0.109 37.725 38.000 -0.276 0.000 1.057 78 I HN 0.120 nan 8.210 nan 0.000 0.413 79 L N -0.156 120.956 121.223 -0.184 0.000 2.275 79 L HA -0.118 4.222 4.340 -0.001 0.000 0.215 79 L C 2.375 179.206 176.870 -0.065 0.000 1.119 79 L CA 1.006 55.767 54.840 -0.132 0.000 0.790 79 L CB -0.464 41.516 42.059 -0.132 0.000 0.919 79 L HN 0.159 nan 8.230 nan 0.000 0.443 80 R N -0.641 119.825 120.500 -0.057 0.000 2.280 80 R HA 0.068 4.407 4.340 -0.001 0.000 0.195 80 R C 0.636 176.922 176.300 -0.025 0.000 0.935 80 R CA -0.136 55.944 56.100 -0.034 0.000 1.033 80 R CB 0.083 30.364 30.300 -0.031 0.000 0.964 80 R HN 0.216 nan 8.270 nan 0.000 0.489 81 N N 0.664 119.348 118.700 -0.028 0.000 2.434 81 N HA 0.085 4.824 4.740 -0.001 0.000 0.272 81 N C 0.392 175.900 175.510 -0.004 0.000 1.040 81 N CA 0.088 53.129 53.050 -0.016 0.000 0.956 81 N CB 1.766 40.242 38.487 -0.018 0.000 1.108 81 N HN 0.022 nan 8.380 nan 0.000 0.481 82 A N 4.268 127.088 122.820 0.001 0.000 2.015 82 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 82 A C 1.903 179.495 177.584 0.013 0.000 1.163 82 A CA 1.374 53.415 52.037 0.007 0.000 0.646 82 A CB 0.005 19.008 19.000 0.005 0.000 0.806 82 A HN 0.714 nan 8.150 nan 0.000 0.448 83 K N -0.708 119.700 120.400 0.013 0.000 2.211 83 K HA 0.271 4.591 4.320 -0.001 0.000 0.201 83 K C 1.638 178.255 176.600 0.027 0.000 1.052 83 K CA 0.539 56.837 56.287 0.019 0.000 0.973 83 K CB -0.085 32.426 32.500 0.019 0.000 0.766 83 K HN 0.456 nan 8.250 nan 0.000 0.466 84 L N 0.271 121.509 121.223 0.025 0.000 2.168 84 L HA 0.025 4.365 4.340 -0.001 0.000 0.203 84 L C 2.327 179.241 176.870 0.072 0.000 1.078 84 L CA 0.699 55.564 54.840 0.041 0.000 0.780 84 L CB -0.288 41.781 42.059 0.017 0.000 0.939 84 L HN 0.093 nan 8.230 nan 0.000 0.451 85 K N 0.820 121.248 120.400 0.046 0.000 2.034 85 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 85 K C -0.560 176.109 176.600 0.114 0.000 1.051 85 K CA 2.000 58.328 56.287 0.068 0.000 0.931 85 K CB -0.844 31.672 32.500 0.028 0.000 0.715 85 K HN 0.159 nan 8.250 nan 0.000 0.446 86 P HA -0.119 nan 4.420 nan 0.000 0.217 86 P C 1.478 178.830 177.300 0.086 0.000 1.150 86 P CA 1.009 64.152 63.100 0.071 0.000 0.832 86 P CB -0.021 31.705 31.700 0.043 0.000 0.787 87 V N -1.090 118.882 119.914 0.096 0.000 2.295 87 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 87 V C 2.443 178.622 176.094 0.142 0.000 1.049 87 V CA 1.789 64.151 62.300 0.103 0.000 1.024 87 V CB -1.593 30.282 31.823 0.088 0.000 0.648 87 V HN -0.004 nan 8.190 nan 0.000 0.447 88 Y N 1.527 121.859 120.300 0.053 0.000 2.128 88 Y HA -0.278 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.431 178.361 175.900 0.050 0.000 1.154 88 Y CA 2.171 60.303 58.100 0.055 0.000 1.149 88 Y CB -0.335 38.147 38.460 0.037 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.840 119.672 120.400 0.186 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 89 D C 2.365 178.681 176.300 0.028 0.000 0.980 89 D CA 1.609 55.668 54.000 0.099 0.000 0.842 89 D CB -0.474 40.391 40.800 0.109 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.548 115.176 115.700 0.040 0.000 2.489 90 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 90 S C 1.036 175.665 174.600 0.048 0.000 0.995 90 S CA -0.062 58.164 58.200 0.042 0.000 0.934 90 S CB -0.147 63.084 63.200 0.052 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.900 124.124 121.223 0.001 0.000 2.399 91 L HA 0.377 4.716 4.340 -0.001 0.000 0.265 91 L C 0.603 177.425 176.870 -0.079 0.000 1.089 91 L CA -0.967 53.875 54.840 0.004 0.000 0.802 91 L CB 0.544 42.585 42.059 -0.029 0.000 1.180 91 L HN 0.370 nan 8.230 nan 0.000 0.454 92 D N 1.064 121.422 120.400 -0.070 0.000 2.384 92 D HA 0.057 4.696 4.640 -0.001 0.000 0.244 92 D C 0.774 176.972 176.300 -0.169 0.000 1.251 92 D CA -0.092 53.843 54.000 -0.109 0.000 0.961 92 D CB 1.299 42.031 40.800 -0.115 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.604 123.340 122.820 -0.139 0.000 1.902 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 93 A C 2.394 179.872 177.584 -0.177 0.000 1.181 93 A CA 1.534 53.495 52.037 -0.127 0.000 0.623 93 A CB -0.877 18.096 19.000 -0.046 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.443 94 V N 0.027 119.775 119.914 -0.276 0.000 2.307 94 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 94 V C 2.585 178.358 176.094 -0.535 0.000 1.045 94 V CA 2.184 64.162 62.300 -0.536 0.000 1.024 94 V CB -0.854 30.516 31.823 -0.756 0.000 0.651 94 V HN 0.533 nan 8.190 nan 0.000 0.449 95 R N -0.210 120.040 120.500 -0.417 0.000 2.120 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 95 R C 2.506 178.656 176.300 -0.250 0.000 1.123 95 R CA 1.253 57.146 56.100 -0.345 0.000 0.975 95 R CB -0.380 29.799 30.300 -0.203 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N 0.055 120.412 120.500 -0.239 0.000 2.091 96 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 96 R C 2.403 178.661 176.300 -0.070 0.000 1.136 96 R CA 1.677 57.643 56.100 -0.224 0.000 0.959 96 R CB -0.494 29.540 30.300 -0.443 0.000 0.856 96 R HN 0.277 nan 8.270 nan 0.000 0.437 97 C N -0.120 119.097 119.300 -0.138 0.000 2.413 97 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 97 C C 2.909 177.797 174.990 -0.170 0.000 1.265 97 C CA 0.774 59.736 59.018 -0.093 0.000 1.752 97 C CB -0.981 26.750 27.740 -0.015 0.000 1.998 97 C HN 0.604 nan 8.230 nan 0.000 0.489 98 A N -0.132 122.458 122.820 -0.385 0.000 1.933 98 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 98 A C 2.027 179.400 177.584 -0.352 0.000 1.175 98 A CA 1.583 53.260 52.037 -0.600 0.000 0.628 98 A CB -0.557 17.552 19.000 -1.484 0.000 0.814 98 A HN 0.508 nan 8.150 nan 0.000 0.444 99 L N -0.205 120.964 121.223 -0.090 0.000 2.109 99 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 99 L C 2.150 179.081 176.870 0.103 0.000 1.086 99 L CA 1.399 56.359 54.840 0.200 0.000 0.760 99 L CB -0.328 41.926 42.059 0.325 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.319 120.302 120.570 0.085 0.000 2.286 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 100 I C 2.350 178.503 176.117 0.060 0.000 1.115 100 I CA 1.238 62.577 61.300 0.064 0.000 1.392 100 I CB -0.606 37.417 38.000 0.038 0.000 1.065 100 I HN 0.431 nan 8.210 nan 0.000 0.418 101 N N 1.530 120.241 118.700 0.019 0.000 2.043 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 101 N C 1.974 177.554 175.510 0.117 0.000 1.037 101 N CA 1.854 54.938 53.050 0.057 0.000 0.851 101 N CB -0.147 38.360 38.487 0.034 0.000 1.027 101 N HN 0.265 nan 8.380 nan 0.000 0.422 102 M N 0.059 119.676 119.600 0.029 0.000 2.108 102 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 102 M C 2.235 178.490 176.300 -0.074 0.000 1.066 102 M CA 1.239 56.469 55.300 -0.116 0.000 1.107 102 M CB -0.265 32.142 32.600 -0.322 0.000 1.356 102 M HN -0.032 nan 8.290 nan 0.000 0.406 103 V N -0.213 119.697 119.914 -0.008 0.000 2.343 103 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 103 V C 2.106 178.242 176.094 0.069 0.000 1.051 103 V CA 1.887 64.191 62.300 0.007 0.000 1.036 103 V CB -0.791 31.037 31.823 0.008 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.543 120.486 119.950 -0.011 0.000 2.134 104 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 104 F C 2.569 178.395 175.800 0.044 0.000 1.097 104 F CA 2.357 60.373 58.000 0.026 0.000 1.264 104 F CB -0.134 38.899 39.000 0.055 0.000 1.001 104 F HN 0.123 nan 8.300 nan 0.000 0.479 105 Q N 0.047 120.014 119.800 0.279 0.000 2.049 105 Q HA -0.165 4.175 4.340 -0.001 0.000 0.198 105 Q C 1.987 178.036 176.000 0.081 0.000 0.971 105 Q CA 1.882 57.813 55.803 0.213 0.000 0.833 105 Q CB -0.073 28.830 28.738 0.276 0.000 0.896 105 Q HN 0.624 nan 8.270 nan 0.000 0.434 106 M N -2.361 117.249 119.600 0.018 0.000 2.313 106 M HA 0.396 4.875 4.480 -0.001 0.000 0.273 106 M C 0.317 176.603 176.300 -0.024 0.000 1.049 106 M CA 0.517 55.816 55.300 -0.003 0.000 1.004 106 M CB 1.360 33.941 32.600 -0.030 0.000 1.461 106 M HN 0.101 nan 8.290 nan 0.000 0.514 107 G N 2.026 110.800 108.800 -0.044 0.000 2.716 107 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.686 107 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.686 107 G C -0.081 174.796 174.900 -0.038 0.000 1.337 107 G CA 0.075 45.147 45.100 -0.047 0.000 0.829 107 G HN 0.590 nan 8.290 nan 0.000 0.599 108 E N -0.160 120.020 120.200 -0.034 0.000 2.058 108 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 108 E C 2.529 179.123 176.600 -0.011 0.000 0.997 108 E CA 2.165 58.549 56.400 -0.027 0.000 0.801 108 E CB -0.187 29.497 29.700 -0.028 0.000 0.746 108 E HN 0.654 nan 8.360 nan 0.000 0.450 109 T N -0.118 114.433 114.554 -0.005 0.000 2.708 109 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 109 T C 1.708 176.432 174.700 0.039 0.000 1.037 109 T CA 1.245 63.352 62.100 0.012 0.000 1.146 109 T CB -0.702 68.170 68.868 0.006 0.000 0.865 109 T HN 0.415 nan 8.240 nan 0.000 0.435 110 G N 1.242 110.066 108.800 0.041 0.000 2.459 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G C 1.716 176.708 174.900 0.153 0.000 1.183 110 G CA 1.064 46.222 45.100 0.096 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.721 121.636 119.914 0.001 0.000 2.343 111 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 111 V C 3.329 179.463 176.094 0.065 0.000 1.051 111 V CA 1.909 64.144 62.300 -0.108 0.000 1.036 111 V CB -0.960 30.740 31.823 -0.206 0.000 0.654 111 V HN 0.483 nan 8.190 nan 0.000 0.451 112 A N 0.713 123.566 122.820 0.056 0.000 2.076 112 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 112 A C 2.311 179.956 177.584 0.102 0.000 1.160 112 A CA 1.725 53.800 52.037 0.062 0.000 0.653 112 A CB -1.003 18.016 19.000 0.032 0.000 0.801 112 A HN 0.567 nan 8.150 nan 0.000 0.455 113 G N -1.787 107.103 108.800 0.150 0.000 2.598 113 G HA2 0.024 3.984 3.960 -0.001 0.000 0.215 113 G HA3 0.024 3.984 3.960 -0.001 0.000 0.215 113 G C 0.441 175.408 174.900 0.113 0.000 1.131 113 G CA 0.115 45.284 45.100 0.115 0.000 0.785 113 G HN 0.388 nan 8.290 nan 0.000 0.539 114 F N 2.195 122.125 119.950 -0.034 0.000 2.783 114 F HA 0.230 4.755 4.527 -0.002 0.000 0.338 114 F C 2.031 177.809 175.800 -0.036 0.000 1.178 114 F CA -0.487 57.492 58.000 -0.035 0.000 1.343 114 F CB -0.689 38.274 39.000 -0.062 0.000 1.496 114 F HN -0.078 nan 8.300 nan 0.000 0.583 115 T N -0.242 114.358 114.554 0.077 0.000 2.620 115 T HA -0.287 4.063 4.350 -0.001 0.000 0.267 115 T C 2.049 176.763 174.700 0.024 0.000 1.044 115 T CA 2.032 64.154 62.100 0.038 0.000 1.161 115 T CB -0.095 68.778 68.868 0.008 0.000 0.862 115 T HN 0.363 nan 8.240 nan 0.000 0.438 116 N N 0.866 119.573 118.700 0.011 0.000 2.106 116 N HA -0.028 4.712 4.740 -0.001 0.000 0.188 116 N C 2.247 177.759 175.510 0.004 0.000 1.029 116 N CA 1.131 54.181 53.050 -0.001 0.000 0.848 116 N CB -0.630 37.849 38.487 -0.014 0.000 1.007 116 N HN 0.287 nan 8.380 nan 0.000 0.423 117 S N 1.495 117.218 115.700 0.039 0.000 2.368 117 S HA 0.007 4.476 4.470 -0.001 0.000 0.225 117 S C 2.174 176.755 174.600 -0.031 0.000 1.030 117 S CA 0.648 58.864 58.200 0.027 0.000 0.999 117 S CB -0.305 62.964 63.200 0.114 0.000 0.844 117 S HN 0.241 nan 8.310 nan 0.000 0.459 118 L N 0.953 122.174 121.223 -0.002 0.000 2.042 118 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 118 L C 2.776 179.627 176.870 -0.031 0.000 1.076 118 L CA 1.390 56.215 54.840 -0.025 0.000 0.749 118 L CB -0.465 41.601 42.059 0.011 0.000 0.893 118 L HN 0.270 nan 8.230 nan 0.000 0.432 119 R N 0.194 120.679 120.500 -0.026 0.000 2.092 119 R HA -0.147 4.192 4.340 -0.001 0.000 0.231 119 R C 2.305 178.563 176.300 -0.069 0.000 1.119 119 R CA 1.377 57.454 56.100 -0.038 0.000 0.970 119 R CB -0.098 30.184 30.300 -0.030 0.000 0.864 119 R HN 0.297 nan 8.270 nan 0.000 0.440 120 M N 0.273 119.829 119.600 -0.074 0.000 2.175 120 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 120 M C 2.157 178.358 176.300 -0.165 0.000 1.063 120 M CA 1.373 56.605 55.300 -0.113 0.000 1.119 120 M CB -0.065 32.484 32.600 -0.084 0.000 1.377 120 M HN 0.173 nan 8.290 nan 0.000 0.415 121 L N -0.355 120.800 121.223 -0.112 0.000 2.056 121 L HA -0.227 4.113 4.340 -0.001 0.000 0.207 121 L C 2.619 179.433 176.870 -0.093 0.000 1.078 121 L CA 1.347 56.152 54.840 -0.057 0.000 0.749 121 L CB -0.588 41.448 42.059 -0.039 0.000 0.901 121 L HN 0.389 nan 8.230 nan 0.000 0.433 122 Q N -0.044 119.714 119.800 -0.070 0.000 2.124 122 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 122 Q C 2.007 177.935 176.000 -0.121 0.000 0.977 122 Q CA 1.493 57.264 55.803 -0.052 0.000 0.850 122 Q CB 0.096 28.817 28.738 -0.028 0.000 0.901 122 Q HN 0.537 nan 8.270 nan 0.000 0.429 123 Q N -0.204 119.487 119.800 -0.181 0.000 2.444 123 Q HA 0.000 4.340 4.340 -0.001 0.000 0.206 123 Q C -0.373 175.401 176.000 -0.378 0.000 0.948 123 Q CA 0.317 55.990 55.803 -0.216 0.000 0.946 123 Q CB 0.410 29.040 28.738 -0.179 0.000 1.027 123 Q HN 0.213 nan 8.270 nan 0.000 0.513 124 K N 0.218 120.225 120.400 -0.656 0.000 3.129 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.273 124 K C -0.723 175.069 176.600 -1.346 0.000 1.123 124 K CA 0.510 55.959 56.287 -1.396 0.000 0.800 124 K CB -1.360 30.638 32.500 -0.838 0.000 1.238 124 K HN 0.238 nan 8.250 nan 0.000 0.492 125 R N 0.406 120.419 120.500 -0.810 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.745 176.869 176.300 -0.293 0.000 1.421 125 R CA -0.365 55.450 56.100 -0.474 0.000 1.444 125 R CB -0.192 29.956 30.300 -0.253 0.000 1.247 125 R HN 0.267 nan 8.270 nan 0.000 0.636 126 W N 0.946 122.244 121.300 -0.004 0.000 2.317 126 W HA -0.222 4.438 4.660 0.000 0.000 0.318 126 W C 1.233 177.761 176.519 0.014 0.000 1.227 126 W CA 0.749 58.100 57.345 0.010 0.000 1.269 126 W CB -0.161 29.315 29.460 0.027 0.000 1.155 126 W HN 0.392 nan 8.180 nan 0.000 0.484 127 D N 0.122 120.643 120.400 0.203 0.000 2.117 127 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 127 D C 1.840 178.183 176.300 0.072 0.000 0.987 127 D CA 1.704 55.778 54.000 0.122 0.000 0.829 127 D CB -0.477 40.374 40.800 0.084 0.000 0.961 127 D HN 0.302 nan 8.370 nan 0.000 0.460 128 E N 0.422 120.641 120.200 0.032 0.000 2.106 128 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 128 E C 2.091 178.702 176.600 0.018 0.000 0.984 128 E CA 0.974 57.378 56.400 0.007 0.000 0.806 128 E CB -0.100 29.583 29.700 -0.028 0.000 0.750 128 E HN 0.228 nan 8.360 nan 0.000 0.458 129 A N 1.640 124.478 122.820 0.031 0.000 1.933 129 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 129 A C 2.419 180.044 177.584 0.067 0.000 1.175 129 A CA 1.545 53.600 52.037 0.029 0.000 0.628 129 A CB -0.636 18.378 19.000 0.023 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.523 122.362 122.820 0.108 0.000 1.883 130 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 130 A C 2.239 179.861 177.584 0.062 0.000 1.186 130 A CA 1.883 53.995 52.037 0.125 0.000 0.624 130 A CB -0.969 18.114 19.000 0.139 0.000 0.822 130 A HN 0.389 nan 8.150 nan 0.000 0.444 131 V N 1.099 121.033 119.914 0.033 0.000 2.343 131 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 131 V C 2.510 178.595 176.094 -0.015 0.000 1.051 131 V CA 2.133 64.427 62.300 -0.011 0.000 1.036 131 V CB -0.890 30.929 31.823 -0.007 0.000 0.654 131 V HN 0.754 nan 8.190 nan 0.000 0.451 132 N N 0.143 118.853 118.700 0.017 0.000 2.188 132 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 132 N C 1.867 177.429 175.510 0.088 0.000 1.018 132 N CA 1.261 54.328 53.050 0.029 0.000 0.858 132 N CB -0.040 38.463 38.487 0.027 0.000 0.989 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.771 122.086 121.223 0.154 0.000 2.191 133 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 133 L C 2.441 179.502 176.870 0.319 0.000 1.103 133 L CA 0.995 56.044 54.840 0.348 0.000 0.769 133 L CB -0.304 42.002 42.059 0.411 0.000 0.908 133 L HN 0.161 nan 8.230 nan 0.000 0.438 134 A N -0.449 122.372 122.820 0.000 0.000 2.119 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 134 A C 1.302 178.726 177.584 -0.266 0.000 1.153 134 A CA 0.688 52.451 52.037 -0.456 0.000 0.692 134 A CB -0.242 18.248 19.000 -0.850 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.792 122.159 120.400 -0.055 0.000 2.502 135 K HA 0.241 4.561 4.320 -0.001 0.000 0.244 135 K C -0.632 175.998 176.600 0.050 0.000 1.249 135 K CA 0.183 56.465 56.287 -0.010 0.000 1.193 135 K CB -0.124 32.363 32.500 -0.022 0.000 1.674 135 K HN 0.491 nan 8.250 nan 0.000 0.302 136 S N -1.211 114.577 115.700 0.148 0.000 2.570 136 S HA 0.292 4.761 4.470 -0.001 0.000 0.270 136 S C 0.553 175.306 174.600 0.254 0.000 1.149 136 S CA -1.180 57.132 58.200 0.186 0.000 0.837 136 S CB 2.067 65.505 63.200 0.397 0.000 1.124 136 S HN 0.453 nan 8.310 nan 0.000 0.465 137 R N -0.119 120.506 120.500 0.209 0.000 2.091 137 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 137 R C 1.874 178.349 176.300 0.292 0.000 1.136 137 R CA 2.124 58.346 56.100 0.203 0.000 0.959 137 R CB -0.495 29.903 30.300 0.162 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.437 138 W N 0.663 122.092 121.300 0.215 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.888 178.537 176.519 0.218 0.000 1.241 138 W CA 2.121 59.611 57.345 0.241 0.000 1.264 138 W CB -0.968 28.714 29.460 0.369 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.453 121.747 120.300 -0.010 0.000 2.200 139 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 139 Y C 2.217 178.028 175.900 -0.147 0.000 1.137 139 Y CA 2.701 60.635 58.100 -0.277 0.000 1.163 139 Y CB -0.989 37.421 38.460 -0.083 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.595 118.169 118.700 0.107 0.000 2.244 140 N HA -0.174 4.565 4.740 -0.001 0.000 0.183 140 N C 1.643 177.109 175.510 -0.074 0.000 1.016 140 N CA 1.313 54.370 53.050 0.011 0.000 0.866 140 N CB -0.056 38.488 38.487 0.095 0.000 0.980 140 N HN 0.348 nan 8.380 nan 0.000 0.430 141 Q N -0.510 119.265 119.800 -0.041 0.000 2.096 141 Q HA 0.049 4.388 4.340 -0.001 0.000 0.197 141 Q C 0.567 176.508 176.000 -0.100 0.000 0.964 141 Q CA 1.133 56.913 55.803 -0.037 0.000 0.838 141 Q CB -0.128 28.633 28.738 0.039 0.000 0.906 141 Q HN 0.440 nan 8.270 nan 0.000 0.444 142 T N -1.833 112.609 114.554 -0.188 0.000 3.504 142 T HA 0.287 4.637 4.350 -0.001 0.000 0.286 142 T C -2.268 172.198 174.700 -0.390 0.000 1.530 142 T CA -1.528 60.444 62.100 -0.212 0.000 1.652 142 T CB 1.243 70.049 68.868 -0.103 0.000 0.895 142 T HN -0.087 nan 8.240 nan 0.000 0.674 143 P HA -0.110 nan 4.420 nan 0.000 0.216 143 P C 1.243 178.257 177.300 -0.477 0.000 1.150 143 P CA 1.130 63.808 63.100 -0.705 0.000 0.837 143 P CB 0.211 31.514 31.700 -0.662 0.000 0.786 144 N N -0.066 118.461 118.700 -0.288 0.000 2.084 144 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 144 N C 2.020 177.427 175.510 -0.172 0.000 1.030 144 N CA 1.061 53.994 53.050 -0.195 0.000 0.849 144 N CB -0.816 37.590 38.487 -0.136 0.000 1.012 144 N HN 0.211 nan 8.380 nan 0.000 0.423 145 R N 0.940 121.349 120.500 -0.151 0.000 2.073 145 R HA -0.017 4.322 4.340 -0.001 0.000 0.234 145 R C 2.059 178.302 176.300 -0.095 0.000 1.134 145 R CA 1.479 57.539 56.100 -0.065 0.000 0.952 145 R CB -0.296 30.018 30.300 0.024 0.000 0.850 145 R HN 0.154 nan 8.270 nan 0.000 0.433 146 A N 1.365 123.964 122.820 -0.368 0.000 1.883 146 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 146 A C 2.074 179.552 177.584 -0.176 0.000 1.186 146 A CA 1.875 53.518 52.037 -0.657 0.000 0.624 146 A CB -0.474 17.745 19.000 -1.302 0.000 0.822 146 A HN 0.405 nan 8.150 nan 0.000 0.444 147 K N -0.802 119.528 120.400 -0.117 0.000 2.063 147 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 147 K C 2.369 178.978 176.600 0.015 0.000 1.048 147 K CA 1.516 57.819 56.287 0.026 0.000 0.928 147 K CB -0.191 32.297 32.500 -0.022 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.297 120.765 120.500 -0.054 0.000 2.073 148 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 148 R C 2.312 178.657 176.300 0.074 0.000 1.134 148 R CA 1.433 57.464 56.100 -0.115 0.000 0.952 148 R CB -0.490 29.589 30.300 -0.370 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.446 121.476 119.914 0.194 0.000 2.295 149 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 149 V C 2.302 178.537 176.094 0.235 0.000 1.049 149 V CA 1.692 64.142 62.300 0.250 0.000 1.024 149 V CB -0.415 31.675 31.823 0.444 0.000 0.648 149 V HN 0.270 nan 8.190 nan 0.000 0.447 150 I N 0.083 120.862 120.570 0.348 0.000 2.163 150 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 150 I C 2.560 178.819 176.117 0.237 0.000 1.085 150 I CA 2.019 63.545 61.300 0.376 0.000 1.347 150 I CB -0.624 37.562 38.000 0.310 0.000 1.044 150 I HN 0.310 nan 8.210 nan 0.000 0.408 151 T N -0.104 114.530 114.554 0.133 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.866 176.579 174.700 0.022 0.000 1.044 151 T CA 1.928 64.070 62.100 0.070 0.000 1.139 151 T CB -0.327 68.560 68.868 0.032 0.000 0.867 151 T HN 0.401 nan 8.240 nan 0.000 0.454 152 T N 1.660 116.212 114.554 -0.004 0.000 2.720 152 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 152 T C 1.544 176.114 174.700 -0.217 0.000 1.037 152 T CA 1.107 63.114 62.100 -0.155 0.000 1.144 152 T CB -0.477 68.275 68.868 -0.194 0.000 0.864 152 T HN 0.287 nan 8.240 nan 0.000 0.444 153 F N 1.105 120.998 119.950 -0.095 0.000 2.186 153 F HA 0.129 4.656 4.527 -0.000 0.000 0.299 153 F C 2.581 178.261 175.800 -0.200 0.000 1.090 153 F CA 0.521 58.435 58.000 -0.142 0.000 1.307 153 F CB -0.393 38.628 39.000 0.034 0.000 1.019 153 F HN -0.032 nan 8.300 nan 0.000 0.489 154 R N -0.083 120.495 120.500 0.131 0.000 2.073 154 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 154 R C 2.255 178.500 176.300 -0.092 0.000 1.134 154 R CA 2.163 58.318 56.100 0.092 0.000 0.952 154 R CB -0.473 29.898 30.300 0.120 0.000 0.850 154 R HN 0.411 nan 8.270 nan 0.000 0.433 155 T N -4.293 110.178 114.554 -0.139 0.000 3.040 155 T HA 0.154 4.503 4.350 -0.001 0.000 0.252 155 T C 1.289 175.816 174.700 -0.289 0.000 1.064 155 T CA 0.679 62.676 62.100 -0.171 0.000 1.110 155 T CB 0.538 69.353 68.868 -0.089 0.000 0.921 155 T HN 0.416 nan 8.240 nan 0.000 0.480 156 G N 1.776 110.346 108.800 -0.383 0.000 2.179 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 156 G C 0.246 174.915 174.900 -0.385 0.000 1.010 156 G CA 0.890 45.726 45.100 -0.441 0.000 0.736 156 G HN 1.268 nan 8.290 nan 0.000 0.513 157 T N -4.738 109.619 114.554 -0.328 0.000 2.888 157 T HA 0.599 4.948 4.350 -0.001 0.000 0.288 157 T C 0.363 174.901 174.700 -0.270 0.000 1.063 157 T CA -0.519 61.422 62.100 -0.265 0.000 1.010 157 T CB 1.357 70.175 68.868 -0.082 0.000 1.214 157 T HN 0.297 nan 8.240 nan 0.000 0.533 158 W N 0.208 121.513 121.300 0.007 0.000 3.325 158 W HA 0.262 4.922 4.660 -0.000 0.000 0.370 158 W C 0.846 177.426 176.519 0.102 0.000 1.169 158 W CA -0.592 56.794 57.345 0.068 0.000 1.874 158 W CB 0.143 29.624 29.460 0.035 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 0.839 121.374 120.400 0.225 0.000 2.190 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.200 159 D C 2.213 178.582 176.300 0.115 0.000 0.992 159 D CA 1.662 55.750 54.000 0.146 0.000 0.854 159 D CB -0.456 40.386 40.800 0.070 0.000 0.936 159 D HN 0.200 nan 8.370 nan 0.000 0.462 160 A N -0.618 122.262 122.820 0.100 0.000 2.121 160 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 160 A C 1.325 178.770 177.584 -0.232 0.000 1.154 160 A CA 0.795 52.781 52.037 -0.084 0.000 0.679 160 A CB -0.514 18.384 19.000 -0.170 0.000 0.795 160 A HN 0.280 nan 8.150 nan 0.000 0.458 161 Y N -0.414 119.957 120.300 0.118 0.000 2.458 161 Y HA 0.248 4.797 4.550 -0.001 0.000 0.256 161 Y C 0.893 176.821 175.900 0.046 0.000 1.159 161 Y CA -0.018 58.136 58.100 0.090 0.000 1.261 161 Y CB 0.305 38.839 38.460 0.123 0.000 1.119 161 Y HN 0.140 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.166 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543