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 1c60_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA 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 0.000 175.790 176.300 -0.850 0.000 1.140 1 M CA 0.000 54.792 55.300 -0.847 0.000 0.988 1 M CB 0.000 31.669 32.600 -1.552 0.000 1.302 2 N N 1.381 119.651 118.700 -0.718 0.000 3.106 2 N HA 0.463 5.202 4.740 -0.001 0.000 0.253 2 N C -0.120 175.230 175.510 -0.267 0.000 1.506 2 N CA -0.610 52.246 53.050 -0.322 0.000 0.876 2 N CB 0.185 38.648 38.487 -0.041 0.000 1.452 2 N HN 0.584 nan 8.380 nan 0.000 0.542 3 I N -0.274 120.268 120.570 -0.046 0.000 2.194 3 I HA -0.072 4.098 4.170 -0.001 0.000 0.246 3 I C 1.227 177.219 176.117 -0.208 0.000 1.093 3 I CA 1.530 62.758 61.300 -0.120 0.000 1.355 3 I CB -0.534 37.367 38.000 -0.164 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.836 120.727 119.950 -0.098 0.000 2.113 4 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 4 F C 2.520 178.371 175.800 0.085 0.000 1.103 4 F CA 1.800 59.800 58.000 0.001 0.000 1.248 4 F CB -0.700 38.289 39.000 -0.019 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.169 120.107 120.200 0.127 0.000 2.153 5 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 5 E C 2.178 178.725 176.600 -0.088 0.000 0.988 5 E CA 1.180 57.578 56.400 -0.004 0.000 0.811 5 E CB -0.257 29.359 29.700 -0.139 0.000 0.746 5 E HN 0.443 nan 8.360 nan 0.000 0.466 6 M N 0.604 120.078 119.600 -0.211 0.000 2.077 6 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 6 M C 2.088 178.317 176.300 -0.119 0.000 1.070 6 M CA 1.502 56.602 55.300 -0.334 0.000 1.125 6 M CB 0.028 32.394 32.600 -0.391 0.000 1.339 6 M HN 0.121 nan 8.290 nan 0.000 0.409 7 L N -0.141 121.042 121.223 -0.066 0.000 2.201 7 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 7 L C 2.544 179.373 176.870 -0.068 0.000 1.105 7 L CA 0.773 55.572 54.840 -0.067 0.000 0.775 7 L CB -0.513 41.438 42.059 -0.181 0.000 0.913 7 L HN 0.336 nan 8.230 nan 0.000 0.440 8 R N 0.730 121.213 120.500 -0.029 0.000 2.115 8 R HA -0.107 4.232 4.340 -0.001 0.000 0.230 8 R C 1.927 178.195 176.300 -0.054 0.000 1.111 8 R CA 1.492 57.513 56.100 -0.133 0.000 0.976 8 R CB -0.414 29.855 30.300 -0.052 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.329 120.910 120.570 0.018 0.000 2.233 9 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 9 I C 1.383 177.554 176.117 0.091 0.000 1.093 9 I CA 1.393 62.737 61.300 0.074 0.000 1.380 9 I CB -0.212 37.893 38.000 0.175 0.000 1.067 9 I HN 0.167 nan 8.210 nan 0.000 0.413 10 D N 0.488 120.967 120.400 0.131 0.000 2.144 10 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 10 D C 2.043 178.395 176.300 0.087 0.000 0.978 10 D CA 1.124 55.206 54.000 0.136 0.000 0.833 10 D CB -0.058 40.859 40.800 0.194 0.000 0.961 10 D HN 0.327 nan 8.370 nan 0.000 0.470 11 E N -0.009 120.219 120.200 0.047 0.000 2.364 11 E HA 0.210 4.560 4.350 -0.001 0.000 0.196 11 E C 1.392 178.000 176.600 0.013 0.000 0.990 11 E CA 0.495 56.938 56.400 0.071 0.000 0.886 11 E CB 0.625 30.376 29.700 0.085 0.000 0.866 11 E HN 0.203 nan 8.360 nan 0.000 0.493 12 G N 1.545 110.319 108.800 -0.043 0.000 2.741 12 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.222 12 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.222 12 G C -0.927 173.917 174.900 -0.094 0.000 1.364 12 G CA -0.119 44.937 45.100 -0.074 0.000 0.866 12 G HN 0.200 nan 8.290 nan 0.000 0.555 13 L N -0.274 120.891 121.223 -0.097 0.000 2.441 13 L HA 0.875 5.215 4.340 -0.001 0.000 0.270 13 L C -0.167 176.660 176.870 -0.072 0.000 0.973 13 L CA -0.611 54.188 54.840 -0.068 0.000 0.842 13 L CB 1.732 43.754 42.059 -0.062 0.000 1.239 13 L HN 0.796 nan 8.230 nan 0.000 0.406 14 R N 4.874 125.360 120.500 -0.023 0.000 2.561 14 R HA 0.507 4.847 4.340 -0.001 0.000 0.297 14 R C 0.202 176.571 176.300 0.115 0.000 0.969 14 R CA -0.683 55.407 56.100 -0.017 0.000 0.879 14 R CB 1.969 32.149 30.300 -0.201 0.000 1.178 14 R HN 0.729 nan 8.270 nan 0.000 0.445 15 L N 1.094 122.363 121.223 0.077 0.000 2.558 15 L HA 0.186 4.525 4.340 -0.001 0.000 0.225 15 L C 0.678 177.605 176.870 0.096 0.000 1.128 15 L CA 0.622 55.510 54.840 0.080 0.000 0.868 15 L CB -0.027 42.059 42.059 0.044 0.000 1.006 15 L HN 0.284 nan 8.230 nan 0.000 0.454 16 K N 0.904 121.383 120.400 0.131 0.000 2.328 16 K HA 0.421 4.740 4.320 -0.001 0.000 0.246 16 K C -0.447 176.280 176.600 0.212 0.000 0.955 16 K CA -0.978 55.387 56.287 0.129 0.000 0.817 16 K CB 2.013 34.572 32.500 0.099 0.000 1.208 16 K HN -0.157 nan 8.250 nan 0.000 0.432 17 I N 4.648 125.300 120.570 0.136 0.000 2.906 17 I HA -0.149 4.021 4.170 -0.001 0.000 0.302 17 I C 0.119 176.381 176.117 0.241 0.000 1.220 17 I CA 0.707 62.080 61.300 0.121 0.000 1.441 17 I CB -0.231 37.778 38.000 0.015 0.000 1.336 17 I HN 0.517 nan 8.210 nan 0.000 0.565 18 Y N 4.369 124.775 120.300 0.177 0.000 2.677 18 Y HA 0.663 5.213 4.550 -0.001 0.000 0.334 18 Y C -1.186 174.827 175.900 0.188 0.000 1.154 18 Y CA -1.617 56.581 58.100 0.164 0.000 1.070 18 Y CB 0.959 39.477 38.460 0.095 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.475 19 K N 2.156 122.706 120.400 0.250 0.000 2.206 19 K HA 0.231 4.551 4.320 -0.001 0.000 0.264 19 K C -0.943 175.748 176.600 0.151 0.000 0.967 19 K CA -0.879 55.434 56.287 0.042 0.000 0.844 19 K CB 1.251 33.699 32.500 -0.086 0.000 1.099 19 K HN 0.822 nan 8.250 nan 0.000 0.441 20 D N 0.720 121.145 120.400 0.042 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.264 20 D C 1.144 177.460 176.300 0.028 0.000 1.263 20 D CA -0.194 53.884 54.000 0.130 0.000 1.037 20 D CB 0.044 40.915 40.800 0.119 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -2.927 111.653 114.554 0.043 0.000 2.929 21 T HA -0.136 4.214 4.350 -0.001 0.000 0.271 21 T C 0.994 175.642 174.700 -0.086 0.000 1.085 21 T CA 0.945 63.042 62.100 -0.004 0.000 1.125 21 T CB -0.232 68.653 68.868 0.028 0.000 0.874 21 T HN 0.405 nan 8.240 nan 0.000 0.494 22 E N 0.811 120.900 120.200 -0.184 0.000 2.474 22 E HA 0.266 4.616 4.350 -0.001 0.000 0.195 22 E C 1.608 177.813 176.600 -0.658 0.000 1.039 22 E CA 0.536 56.693 56.400 -0.406 0.000 0.881 22 E CB 0.157 29.541 29.700 -0.526 0.000 0.970 22 E HN 0.730 nan 8.360 nan 0.000 0.486 23 G N 1.118 109.637 108.800 -0.467 0.000 2.141 23 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.231 23 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.231 23 G C -0.291 174.321 174.900 -0.480 0.000 0.984 23 G CA -0.089 44.760 45.100 -0.418 0.000 0.660 23 G HN 0.134 nan 8.290 nan 0.000 0.525 24 Y N -0.392 119.796 120.300 -0.188 0.000 2.352 24 Y HA 0.661 5.210 4.550 -0.001 0.000 0.326 24 Y C 0.656 176.411 175.900 -0.241 0.000 1.166 24 Y CA -2.076 55.885 58.100 -0.232 0.000 1.182 24 Y CB 0.505 38.896 38.460 -0.115 0.000 1.216 24 Y HN 0.139 nan 8.280 nan 0.000 0.474 25 Y N 1.209 121.572 120.300 0.105 0.000 2.465 25 Y HA 0.321 4.871 4.550 -0.001 0.000 0.331 25 Y C 0.591 176.413 175.900 -0.131 0.000 1.102 25 Y CA 0.015 58.093 58.100 -0.037 0.000 1.358 25 Y CB 0.313 38.767 38.460 -0.010 0.000 1.213 25 Y HN 0.513 nan 8.280 nan 0.000 0.525 26 T N 4.286 118.743 114.554 -0.160 0.000 2.841 26 T HA 0.709 5.059 4.350 -0.001 0.000 0.296 26 T C -1.332 173.064 174.700 -0.507 0.000 1.166 26 T CA -0.706 61.174 62.100 -0.367 0.000 1.007 26 T CB 2.138 70.638 68.868 -0.613 0.000 1.253 26 T HN 0.488 nan 8.240 nan 0.000 0.511 27 I N -0.487 119.965 120.570 -0.198 0.000 3.093 27 I HA 0.587 4.756 4.170 -0.001 0.000 0.308 27 I C 0.547 176.829 176.117 0.275 0.000 1.303 27 I CA 0.433 61.778 61.300 0.076 0.000 0.975 27 I CB 1.653 39.716 38.000 0.105 0.000 1.286 27 I HN 0.939 nan 8.210 nan 0.000 0.459 28 G N 4.542 113.539 108.800 0.328 0.000 2.536 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.280 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.280 28 G C -0.067 174.965 174.900 0.219 0.000 1.152 28 G CA 0.317 45.551 45.100 0.224 0.000 0.970 28 G HN 0.747 nan 8.290 nan 0.000 0.549 29 I N 2.804 123.453 120.570 0.131 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.285 29 I C 1.422 177.688 176.117 0.249 0.000 1.128 29 I CA 0.842 62.136 61.300 -0.009 0.000 1.261 29 I CB 0.184 37.854 38.000 -0.550 0.000 1.529 29 I HN 1.799 nan 8.210 nan 0.000 0.557 30 G N 2.506 111.522 108.800 0.360 0.000 2.198 30 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 30 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 30 G C 0.172 175.226 174.900 0.255 0.000 1.025 30 G CA 0.009 45.343 45.100 0.389 0.000 0.769 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.321 118.840 119.070 0.152 0.000 3.004 31 H HA 0.526 5.082 4.556 -0.001 0.000 0.267 31 H C 0.777 176.090 175.328 -0.024 0.000 1.165 31 H CA -0.711 55.368 56.048 0.052 0.000 1.450 31 H CB 0.271 30.087 29.762 0.091 0.000 1.488 31 H HN 0.420 nan 8.280 nan 0.000 0.478 32 L N 5.098 126.046 121.223 -0.458 0.000 2.453 32 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 32 L C -0.169 176.522 176.870 -0.299 0.000 1.182 32 L CA 0.450 55.112 54.840 -0.297 0.000 0.858 32 L CB 0.440 42.347 42.059 -0.252 0.000 1.120 32 L HN 0.845 nan 8.230 nan 0.000 0.474 33 L N 2.772 123.935 121.223 -0.100 0.000 2.362 33 L HA 0.317 4.657 4.340 -0.001 0.000 0.204 33 L C 0.694 177.545 176.870 -0.032 0.000 1.060 33 L CA 0.545 55.375 54.840 -0.018 0.000 0.827 33 L CB 0.126 42.218 42.059 0.056 0.000 1.027 33 L HN 0.790 nan 8.230 nan 0.000 0.474 34 T N -1.683 112.858 114.554 -0.022 0.000 2.893 34 T HA 0.204 4.554 4.350 -0.001 0.000 0.337 34 T C -0.430 174.209 174.700 -0.101 0.000 1.587 34 T CA -0.624 61.448 62.100 -0.046 0.000 1.066 34 T CB 1.487 70.372 68.868 0.028 0.000 1.414 34 T HN -0.022 nan 8.240 nan 0.000 0.488 35 K N 1.079 121.341 120.400 -0.230 0.000 2.393 35 K HA 0.170 4.490 4.320 -0.001 0.000 0.193 35 K C 1.007 177.563 176.600 -0.073 0.000 1.026 35 K CA -0.022 56.008 56.287 -0.428 0.000 1.064 35 K CB 0.330 32.471 32.500 -0.599 0.000 0.833 35 K HN 0.500 nan 8.250 nan 0.000 0.521 36 S N 2.007 117.715 115.700 0.013 0.000 2.576 36 S HA 0.124 4.594 4.470 -0.001 0.000 0.276 36 S C -1.894 172.815 174.600 0.183 0.000 1.339 36 S CA -1.280 56.969 58.200 0.082 0.000 1.039 36 S CB 0.817 64.052 63.200 0.058 0.000 0.902 36 S HN -0.086 nan 8.310 nan 0.000 0.516 37 P HA 0.126 nan 4.420 nan 0.000 0.245 37 P C -0.063 177.406 177.300 0.282 0.000 1.212 37 P CA 0.172 63.379 63.100 0.179 0.000 0.774 37 P CB -0.044 31.717 31.700 0.102 0.000 0.999 38 S N 0.336 116.177 115.700 0.235 0.000 2.457 38 S HA 0.237 4.706 4.470 -0.001 0.000 0.289 38 S C 0.955 175.583 174.600 0.046 0.000 1.163 38 S CA -0.711 57.574 58.200 0.142 0.000 1.078 38 S CB 0.336 63.573 63.200 0.062 0.000 0.987 38 S HN -0.099 nan 8.310 nan 0.000 0.482 39 L N 6.069 127.244 121.223 -0.079 0.000 2.141 39 L HA 0.063 4.403 4.340 -0.001 0.000 0.209 39 L C 1.499 178.215 176.870 -0.257 0.000 1.094 39 L CA 1.919 56.514 54.840 -0.407 0.000 0.763 39 L CB -0.673 41.195 42.059 -0.318 0.000 0.908 39 L HN 0.742 nan 8.230 nan 0.000 0.437 40 N N -0.070 118.560 118.700 -0.117 0.000 2.188 40 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 40 N C 1.885 177.354 175.510 -0.069 0.000 1.018 40 N CA 1.270 54.272 53.050 -0.080 0.000 0.858 40 N CB -0.389 38.074 38.487 -0.039 0.000 0.989 40 N HN 0.484 nan 8.380 nan 0.000 0.426 41 A N 0.980 123.769 122.820 -0.051 0.000 1.902 41 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 41 A C 2.308 179.864 177.584 -0.045 0.000 1.181 41 A CA 1.700 53.720 52.037 -0.027 0.000 0.623 41 A CB -1.081 17.924 19.000 0.007 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.334 122.428 122.820 -0.097 0.000 1.908 42 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 42 A C 2.118 179.639 177.584 -0.105 0.000 1.181 42 A CA 2.006 53.972 52.037 -0.119 0.000 0.627 42 A CB -0.441 18.346 19.000 -0.356 0.000 0.818 42 A HN 0.542 nan 8.150 nan 0.000 0.445 43 K N -0.663 119.660 120.400 -0.129 0.000 2.097 43 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 43 K C 2.479 179.051 176.600 -0.046 0.000 1.050 43 K CA 1.252 57.489 56.287 -0.084 0.000 0.938 43 K CB -0.174 32.275 32.500 -0.086 0.000 0.718 43 K HN 0.456 nan 8.250 nan 0.000 0.442 44 S N 0.833 116.509 115.700 -0.040 0.000 2.356 44 S HA -0.150 4.319 4.470 -0.001 0.000 0.223 44 S C 1.746 176.338 174.600 -0.013 0.000 1.032 44 S CA 1.210 59.396 58.200 -0.023 0.000 1.005 44 S CB -0.097 63.091 63.200 -0.019 0.000 0.867 44 S HN 0.211 nan 8.310 nan 0.000 0.449 45 E N 0.888 121.082 120.200 -0.009 0.000 2.110 45 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 45 E C 2.097 178.707 176.600 0.018 0.000 0.988 45 E CA 0.899 57.304 56.400 0.008 0.000 0.804 45 E CB -0.618 29.093 29.700 0.017 0.000 0.745 45 E HN 0.484 nan 8.360 nan 0.000 0.458 46 L N 1.903 123.130 121.223 0.008 0.000 2.046 46 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 46 L C 1.486 178.353 176.870 -0.004 0.000 1.077 46 L CA 1.943 56.788 54.840 0.009 0.000 0.747 46 L CB -0.511 41.548 42.059 -0.000 0.000 0.896 46 L HN -0.121 nan 8.230 nan 0.000 0.432 47 D N -0.257 120.138 120.400 -0.008 0.000 2.144 47 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 47 D C 2.130 178.425 176.300 -0.008 0.000 0.984 47 D CA 1.460 55.455 54.000 -0.009 0.000 0.834 47 D CB -0.093 40.701 40.800 -0.011 0.000 0.955 47 D HN 0.441 nan 8.370 nan 0.000 0.465 48 K N 0.664 121.062 120.400 -0.004 0.000 2.097 48 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 48 K C 1.924 178.523 176.600 -0.003 0.000 1.049 48 K CA 1.303 57.589 56.287 -0.002 0.000 0.933 48 K CB -0.018 32.484 32.500 0.002 0.000 0.717 48 K HN 0.030 nan 8.250 nan 0.000 0.442 49 A N 0.947 123.764 122.820 -0.004 0.000 1.930 49 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 49 A C 1.955 179.516 177.584 -0.038 0.000 1.175 49 A CA 1.084 53.108 52.037 -0.022 0.000 0.627 49 A CB -0.280 18.693 19.000 -0.045 0.000 0.815 49 A HN 0.304 nan 8.150 nan 0.000 0.443 50 I N -1.648 118.903 120.570 -0.031 0.000 2.703 50 I HA 0.108 4.277 4.170 -0.001 0.000 0.259 50 I C 1.880 177.988 176.117 -0.014 0.000 1.151 50 I CA 1.463 62.748 61.300 -0.026 0.000 1.470 50 I CB -1.327 36.661 38.000 -0.020 0.000 1.112 50 I HN 0.527 nan 8.210 nan 0.000 0.437 51 G N 2.361 111.154 108.800 -0.011 0.000 2.144 51 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 51 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 51 G C 0.369 175.266 174.900 -0.006 0.000 0.988 51 G CA 0.313 45.408 45.100 -0.007 0.000 0.659 51 G HN 0.573 nan 8.290 nan 0.000 0.522 52 R N -2.040 118.456 120.500 -0.007 0.000 2.741 52 R HA 0.523 4.862 4.340 -0.001 0.000 0.274 52 R C -1.136 175.161 176.300 -0.006 0.000 1.029 52 R CA -1.004 55.093 56.100 -0.005 0.000 0.880 52 R CB 0.100 30.398 30.300 -0.004 0.000 1.264 52 R HN 0.000 nan 8.270 nan 0.000 0.465 53 N N 0.680 119.377 118.700 -0.005 0.000 2.421 53 N HA 0.048 4.787 4.740 -0.001 0.000 0.260 53 N C 0.551 176.057 175.510 -0.006 0.000 1.173 53 N CA 0.287 53.333 53.050 -0.007 0.000 0.960 53 N CB 1.198 39.682 38.487 -0.006 0.000 1.273 53 N HN 0.672 nan 8.380 nan 0.000 0.497 54 T N -0.085 114.465 114.554 -0.007 0.000 3.054 54 T HA 0.005 4.355 4.350 -0.001 0.000 0.259 54 T C 1.006 175.704 174.700 -0.004 0.000 1.092 54 T CA 0.256 62.354 62.100 -0.004 0.000 1.121 54 T CB -0.131 68.735 68.868 -0.003 0.000 0.912 54 T HN 0.528 nan 8.240 nan 0.000 0.489 55 N N 0.785 119.480 118.700 -0.009 0.000 2.800 55 N HA -0.170 4.570 4.740 -0.001 0.000 0.250 55 N C 0.971 176.474 175.510 -0.012 0.000 1.078 55 N CA 1.590 54.634 53.050 -0.011 0.000 0.804 55 N CB -1.579 36.905 38.487 -0.005 0.000 1.135 55 N HN 1.242 nan 8.380 nan 0.000 0.565 56 G N -2.914 105.878 108.800 -0.013 0.000 2.157 56 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.248 56 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.248 56 G C -0.170 174.739 174.900 0.015 0.000 0.979 56 G CA 0.300 45.394 45.100 -0.011 0.000 0.650 56 G HN 1.019 nan 8.290 nan 0.000 0.529 57 V N 1.934 121.858 119.914 0.016 0.000 2.588 57 V HA 0.788 4.908 4.120 -0.001 0.000 0.304 57 V C 0.451 176.559 176.094 0.023 0.000 1.042 57 V CA -0.433 61.883 62.300 0.026 0.000 0.877 57 V CB 1.793 33.629 31.823 0.021 0.000 0.996 57 V HN 0.732 nan 8.190 nan 0.000 0.425 58 I N 1.067 121.656 120.570 0.032 0.000 3.108 58 I HA 0.895 5.064 4.170 -0.001 0.000 0.312 58 I C 0.255 176.388 176.117 0.026 0.000 1.095 58 I CA -0.637 60.678 61.300 0.025 0.000 1.000 58 I CB 2.553 40.570 38.000 0.027 0.000 1.229 58 I HN 0.639 nan 8.210 nan 0.000 0.454 59 T N -1.049 113.518 114.554 0.021 0.000 2.881 59 T HA 0.300 4.649 4.350 -0.001 0.000 0.278 59 T C 0.811 175.526 174.700 0.025 0.000 0.982 59 T CA -0.448 61.664 62.100 0.020 0.000 0.989 59 T CB 1.779 70.655 68.868 0.014 0.000 1.058 59 T HN 0.913 nan 8.240 nan 0.000 0.529 60 K N 0.146 120.559 120.400 0.022 0.000 2.032 60 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 60 K C 1.724 178.343 176.600 0.032 0.000 1.048 60 K CA 1.922 58.223 56.287 0.025 0.000 0.927 60 K CB -0.340 32.169 32.500 0.016 0.000 0.712 60 K HN 0.627 nan 8.250 nan 0.000 0.441 61 D N 0.568 120.983 120.400 0.025 0.000 2.117 61 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 61 D C 1.749 178.071 176.300 0.037 0.000 0.987 61 D CA 1.233 55.250 54.000 0.028 0.000 0.829 61 D CB 0.063 40.873 40.800 0.017 0.000 0.961 61 D HN 0.390 nan 8.370 nan 0.000 0.460 62 E N 0.416 120.633 120.200 0.029 0.000 2.077 62 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 62 E C 2.117 178.740 176.600 0.039 0.000 0.989 62 E CA 0.879 57.294 56.400 0.024 0.000 0.800 62 E CB -0.006 29.702 29.700 0.013 0.000 0.746 62 E HN 0.167 nan 8.360 nan 0.000 0.452 63 A N 1.333 124.185 122.820 0.052 0.000 1.908 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 63 A C 1.912 179.578 177.584 0.136 0.000 1.181 63 A CA 1.621 53.706 52.037 0.079 0.000 0.627 63 A CB -0.443 18.597 19.000 0.068 0.000 0.818 63 A HN 0.175 nan 8.150 nan 0.000 0.445 64 E N -0.668 119.613 120.200 0.135 0.000 2.150 64 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 64 E C 2.081 178.810 176.600 0.216 0.000 0.985 64 E CA 1.234 57.764 56.400 0.217 0.000 0.814 64 E CB -0.088 29.696 29.700 0.141 0.000 0.752 64 E HN 0.656 nan 8.360 nan 0.000 0.466 65 K N 0.933 121.408 120.400 0.125 0.000 2.025 65 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 65 K C 2.107 178.773 176.600 0.110 0.000 1.049 65 K CA 0.808 57.151 56.287 0.094 0.000 0.933 65 K CB 0.006 32.533 32.500 0.045 0.000 0.714 65 K HN 0.083 nan 8.250 nan 0.000 0.438 66 L N 0.291 121.567 121.223 0.088 0.000 2.083 66 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 66 L C 2.435 179.465 176.870 0.268 0.000 1.083 66 L CA 0.907 55.778 54.840 0.052 0.000 0.752 66 L CB -0.476 41.514 42.059 -0.115 0.000 0.899 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 F N 1.319 121.374 119.950 0.175 0.000 2.134 67 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 67 F C 2.109 178.098 175.800 0.314 0.000 1.097 67 F CA 1.602 59.773 58.000 0.285 0.000 1.264 67 F CB -0.658 38.498 39.000 0.259 0.000 1.001 67 F HN 0.101 nan 8.300 nan 0.000 0.479 68 N N -0.287 118.570 118.700 0.261 0.000 2.069 68 N HA -0.238 4.502 4.740 -0.001 0.000 0.191 68 N C 1.816 177.401 175.510 0.125 0.000 1.031 68 N CA 1.623 54.780 53.050 0.179 0.000 0.852 68 N CB -0.183 38.378 38.487 0.123 0.000 1.018 68 N HN 0.450 nan 8.380 nan 0.000 0.423 69 Q N 0.226 120.102 119.800 0.127 0.000 2.084 69 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 69 Q C 1.073 177.138 176.000 0.108 0.000 0.978 69 Q CA 1.090 56.952 55.803 0.097 0.000 0.844 69 Q CB 0.077 28.866 28.738 0.085 0.000 0.898 69 Q HN 0.402 nan 8.270 nan 0.000 0.426 70 D N -0.114 120.395 120.400 0.182 0.000 2.144 70 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 70 D C 1.966 178.381 176.300 0.191 0.000 0.978 70 D CA 0.796 54.916 54.000 0.201 0.000 0.833 70 D CB -0.056 40.952 40.800 0.345 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.260 121.225 119.914 0.085 0.000 2.307 71 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 71 V C 2.227 178.282 176.094 -0.065 0.000 1.045 71 V CA 1.607 63.837 62.300 -0.117 0.000 1.024 71 V CB -0.355 31.061 31.823 -0.679 0.000 0.651 71 V HN 0.125 nan 8.190 nan 0.000 0.449 72 D N 0.363 120.752 120.400 -0.018 0.000 2.116 72 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 72 D C 2.179 178.474 176.300 -0.009 0.000 0.998 72 D CA 1.854 55.856 54.000 0.003 0.000 0.836 72 D CB -0.012 40.810 40.800 0.036 0.000 0.951 72 D HN 0.393 nan 8.370 nan 0.000 0.449 73 A N 0.720 123.543 122.820 0.005 0.000 1.933 73 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 73 A C 2.381 179.946 177.584 -0.031 0.000 1.175 73 A CA 2.276 54.306 52.037 -0.012 0.000 0.628 73 A CB -0.700 18.297 19.000 -0.005 0.000 0.814 73 A HN 0.313 nan 8.150 nan 0.000 0.444 74 A N -0.432 122.381 122.820 -0.012 0.000 1.877 74 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 74 A C 2.237 179.772 177.584 -0.081 0.000 1.186 74 A CA 1.865 53.891 52.037 -0.019 0.000 0.620 74 A CB -1.000 18.044 19.000 0.074 0.000 0.822 74 A HN 0.401 nan 8.150 nan 0.000 0.443 75 V N 0.188 120.045 119.914 -0.094 0.000 2.295 75 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 75 V C 2.734 178.716 176.094 -0.185 0.000 1.049 75 V CA 2.082 64.280 62.300 -0.169 0.000 1.024 75 V CB -0.846 30.913 31.823 -0.107 0.000 0.648 75 V HN 0.430 nan 8.190 nan 0.000 0.447 76 R N 0.654 121.090 120.500 -0.108 0.000 2.096 76 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 76 R C 2.417 178.657 176.300 -0.100 0.000 1.127 76 R CA 1.454 57.499 56.100 -0.091 0.000 0.968 76 R CB -1.485 28.784 30.300 -0.052 0.000 0.861 76 R HN 0.583 nan 8.270 nan 0.000 0.440 77 G N 0.651 109.393 108.800 -0.096 0.000 2.408 77 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 77 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 77 G C 1.651 176.480 174.900 -0.119 0.000 1.150 77 G CA 0.332 45.377 45.100 -0.091 0.000 0.776 77 G HN 0.236 nan 8.290 nan 0.000 0.542 78 I N 0.414 120.877 120.570 -0.177 0.000 2.179 78 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 78 I C 2.650 178.639 176.117 -0.214 0.000 1.088 78 I CA 0.803 61.967 61.300 -0.227 0.000 1.357 78 I CB -0.115 37.625 38.000 -0.434 0.000 1.051 78 I HN 0.127 nan 8.210 nan 0.000 0.409 79 L N -0.080 120.998 121.223 -0.243 0.000 2.131 79 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 79 L C 2.390 179.208 176.870 -0.086 0.000 1.092 79 L CA 0.943 55.686 54.840 -0.162 0.000 0.759 79 L CB -0.610 41.365 42.059 -0.140 0.000 0.903 79 L HN 0.205 nan 8.230 nan 0.000 0.435 80 R N -0.195 120.258 120.500 -0.079 0.000 2.275 80 R HA 0.072 4.411 4.340 -0.001 0.000 0.199 80 R C 0.588 176.862 176.300 -0.043 0.000 0.989 80 R CA 0.066 56.135 56.100 -0.050 0.000 1.016 80 R CB -0.596 29.677 30.300 -0.046 0.000 0.918 80 R HN 0.305 nan 8.270 nan 0.000 0.473 81 N N 0.894 119.563 118.700 -0.052 0.000 2.419 81 N HA 0.114 4.854 4.740 -0.001 0.000 0.264 81 N C 0.506 176.003 175.510 -0.022 0.000 1.031 81 N CA 0.125 53.153 53.050 -0.037 0.000 0.951 81 N CB 1.741 40.202 38.487 -0.044 0.000 1.101 81 N HN -0.027 nan 8.380 nan 0.000 0.488 82 A N 4.593 127.406 122.820 -0.012 0.000 2.019 82 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 82 A C 1.765 179.352 177.584 0.005 0.000 1.164 82 A CA 1.325 53.360 52.037 -0.002 0.000 0.644 82 A CB -0.024 18.975 19.000 -0.001 0.000 0.805 82 A HN 0.786 nan 8.150 nan 0.000 0.449 83 K N -0.845 119.558 120.400 0.004 0.000 2.284 83 K HA 0.264 4.584 4.320 -0.001 0.000 0.198 83 K C 1.566 178.178 176.600 0.019 0.000 1.048 83 K CA 0.408 56.703 56.287 0.014 0.000 0.987 83 K CB -0.044 32.465 32.500 0.016 0.000 0.800 83 K HN 0.416 nan 8.250 nan 0.000 0.486 84 L N 1.159 122.386 121.223 0.007 0.000 2.127 84 L HA -0.020 4.319 4.340 -0.001 0.000 0.203 84 L C 2.572 179.468 176.870 0.044 0.000 1.080 84 L CA 0.834 55.682 54.840 0.013 0.000 0.768 84 L CB -0.302 41.740 42.059 -0.030 0.000 0.924 84 L HN 0.093 nan 8.230 nan 0.000 0.444 85 K N 0.675 121.086 120.400 0.020 0.000 2.059 85 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 85 K C -0.601 176.066 176.600 0.112 0.000 1.050 85 K CA 1.940 58.257 56.287 0.051 0.000 0.927 85 K CB -0.822 31.687 32.500 0.015 0.000 0.714 85 K HN 0.183 nan 8.250 nan 0.000 0.447 86 P HA -0.099 nan 4.420 nan 0.000 0.220 86 P C 1.393 178.743 177.300 0.084 0.000 1.148 86 P CA 0.925 64.067 63.100 0.071 0.000 0.803 86 P CB 0.012 31.738 31.700 0.043 0.000 0.782 87 V N -0.994 118.978 119.914 0.097 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.516 178.682 176.094 0.120 0.000 1.045 87 V CA 1.647 64.006 62.300 0.098 0.000 1.024 87 V CB -1.564 30.316 31.823 0.094 0.000 0.651 87 V HN -0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.517 121.828 120.300 0.018 0.000 2.128 88 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 88 Y C 2.346 178.257 175.900 0.019 0.000 1.154 88 Y CA 2.156 60.264 58.100 0.014 0.000 1.149 88 Y CB -0.279 38.182 38.460 0.001 0.000 0.976 88 Y HN 0.280 nan 8.280 nan 0.000 0.505 89 D N -0.752 119.742 120.400 0.157 0.000 2.218 89 D HA -0.150 4.490 4.640 -0.001 0.000 0.204 89 D C 2.346 178.644 176.300 -0.004 0.000 0.976 89 D CA 1.502 55.540 54.000 0.063 0.000 0.853 89 D CB -0.358 40.502 40.800 0.100 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.758 114.951 115.700 0.015 0.000 2.522 90 S HA 0.026 4.496 4.470 -0.001 0.000 0.227 90 S C 0.957 175.566 174.600 0.016 0.000 0.986 90 S CA -0.100 58.110 58.200 0.017 0.000 0.929 90 S CB -0.110 63.111 63.200 0.034 0.000 0.769 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.769 123.970 121.223 -0.037 0.000 2.399 91 L HA 0.399 4.739 4.340 -0.001 0.000 0.265 91 L C 0.574 177.384 176.870 -0.101 0.000 1.089 91 L CA -1.006 53.815 54.840 -0.033 0.000 0.802 91 L CB 0.550 42.557 42.059 -0.086 0.000 1.180 91 L HN 0.349 nan 8.230 nan 0.000 0.454 92 D N 0.908 121.257 120.400 -0.085 0.000 2.398 92 D HA 0.080 4.720 4.640 -0.001 0.000 0.247 92 D C 0.765 176.959 176.300 -0.177 0.000 1.227 92 D CA -0.107 53.822 54.000 -0.118 0.000 0.980 92 D CB 1.330 42.058 40.800 -0.120 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.592 123.327 122.820 -0.143 0.000 1.902 93 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 93 A C 2.377 179.865 177.584 -0.161 0.000 1.181 93 A CA 1.645 53.609 52.037 -0.122 0.000 0.623 93 A CB -0.887 18.091 19.000 -0.035 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.443 94 V N -0.086 119.663 119.914 -0.276 0.000 2.323 94 V HA -0.233 3.886 4.120 -0.001 0.000 0.244 94 V C 2.577 178.390 176.094 -0.468 0.000 1.041 94 V CA 2.088 64.059 62.300 -0.549 0.000 1.025 94 V CB -0.850 30.489 31.823 -0.807 0.000 0.656 94 V HN 0.517 nan 8.190 nan 0.000 0.451 95 R N -0.100 120.177 120.500 -0.372 0.000 2.096 95 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 95 R C 2.513 178.704 176.300 -0.181 0.000 1.127 95 R CA 1.357 57.285 56.100 -0.286 0.000 0.968 95 R CB -0.372 29.745 30.300 -0.305 0.000 0.861 95 R HN 0.469 nan 8.270 nan 0.000 0.440 96 R N 0.317 120.696 120.500 -0.202 0.000 2.105 96 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 96 R C 2.300 178.598 176.300 -0.005 0.000 1.135 96 R CA 1.380 57.370 56.100 -0.184 0.000 0.967 96 R CB -0.317 29.738 30.300 -0.408 0.000 0.861 96 R HN 0.220 nan 8.270 nan 0.000 0.442 97 A N 0.986 123.784 122.820 -0.036 0.000 1.969 97 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 97 A C 2.321 179.923 177.584 0.031 0.000 1.169 97 A CA 1.538 53.602 52.037 0.046 0.000 0.635 97 A CB -0.491 18.618 19.000 0.183 0.000 0.810 97 A HN 0.396 nan 8.150 nan 0.000 0.445 98 A N -0.582 122.223 122.820 -0.026 0.000 1.933 98 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 98 A C 2.093 179.703 177.584 0.043 0.000 1.175 98 A CA 1.664 53.719 52.037 0.030 0.000 0.628 98 A CB -0.524 18.480 19.000 0.006 0.000 0.814 98 A HN 0.581 nan 8.150 nan 0.000 0.444 99 L N -0.190 121.055 121.223 0.037 0.000 2.141 99 L HA -0.027 4.313 4.340 -0.001 0.000 0.209 99 L C 2.161 179.054 176.870 0.039 0.000 1.094 99 L CA 1.434 56.297 54.840 0.037 0.000 0.763 99 L CB -0.338 41.788 42.059 0.111 0.000 0.908 99 L HN 0.431 nan 8.230 nan 0.000 0.437 100 I N -0.543 120.076 120.570 0.080 0.000 2.252 100 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 100 I C 2.358 178.509 176.117 0.055 0.000 1.102 100 I CA 1.200 62.532 61.300 0.053 0.000 1.385 100 I CB -0.587 37.441 38.000 0.046 0.000 1.064 100 I HN 0.408 nan 8.210 nan 0.000 0.414 101 N N 1.447 120.177 118.700 0.049 0.000 2.069 101 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 101 N C 1.987 177.564 175.510 0.112 0.000 1.031 101 N CA 1.790 54.888 53.050 0.080 0.000 0.852 101 N CB -0.114 38.439 38.487 0.110 0.000 1.018 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N 0.043 119.646 119.600 0.005 0.000 2.106 102 M HA -0.162 4.318 4.480 -0.001 0.000 0.259 102 M C 2.241 178.448 176.300 -0.155 0.000 1.068 102 M CA 1.265 56.457 55.300 -0.180 0.000 1.100 102 M CB -0.232 32.120 32.600 -0.414 0.000 1.351 102 M HN -0.035 nan 8.290 nan 0.000 0.404 103 V N -0.395 119.468 119.914 -0.085 0.000 2.427 103 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 103 V C 2.073 178.181 176.094 0.023 0.000 1.051 103 V CA 1.709 63.968 62.300 -0.067 0.000 1.048 103 V CB -0.703 31.084 31.823 -0.060 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.674 120.590 119.950 -0.056 0.000 2.134 104 F HA -0.246 4.280 4.527 -0.001 0.000 0.299 104 F C 2.554 178.357 175.800 0.005 0.000 1.097 104 F CA 2.391 60.383 58.000 -0.012 0.000 1.264 104 F CB -0.119 38.899 39.000 0.031 0.000 1.001 104 F HN 0.147 nan 8.300 nan 0.000 0.479 105 Q N 0.134 120.089 119.800 0.259 0.000 2.020 105 Q HA -0.168 4.172 4.340 -0.001 0.000 0.198 105 Q C 1.958 177.985 176.000 0.046 0.000 0.974 105 Q CA 1.982 57.905 55.803 0.199 0.000 0.829 105 Q CB -0.106 28.783 28.738 0.252 0.000 0.894 105 Q HN 0.603 nan 8.270 nan 0.000 0.433 106 M N -2.128 117.446 119.600 -0.044 0.000 2.313 106 M HA 0.405 4.885 4.480 -0.001 0.000 0.273 106 M C 0.463 176.712 176.300 -0.086 0.000 1.049 106 M CA 0.486 55.742 55.300 -0.074 0.000 1.004 106 M CB 1.202 33.729 32.600 -0.122 0.000 1.461 106 M HN 0.132 nan 8.290 nan 0.000 0.514 107 G N 2.767 111.508 108.800 -0.099 0.000 2.755 107 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.686 107 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.686 107 G C 0.111 174.951 174.900 -0.099 0.000 1.427 107 G CA 0.151 45.193 45.100 -0.097 0.000 0.873 107 G HN 0.742 nan 8.290 nan 0.000 0.580 108 E N -0.262 119.887 120.200 -0.086 0.000 2.085 108 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 108 E C 2.207 178.770 176.600 -0.063 0.000 0.994 108 E CA 2.234 58.586 56.400 -0.079 0.000 0.801 108 E CB -0.390 29.267 29.700 -0.072 0.000 0.743 108 E HN 0.593 nan 8.360 nan 0.000 0.453 109 T N 0.369 114.894 114.554 -0.049 0.000 2.674 109 T HA -0.108 4.242 4.350 -0.001 0.000 0.265 109 T C 1.816 176.513 174.700 -0.005 0.000 1.039 109 T CA 1.561 63.647 62.100 -0.024 0.000 1.150 109 T CB -0.813 68.045 68.868 -0.018 0.000 0.864 109 T HN 0.492 nan 8.240 nan 0.000 0.427 110 G N 0.981 109.772 108.800 -0.016 0.000 2.421 110 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 110 G C 1.725 176.630 174.900 0.008 0.000 1.171 110 G CA 0.980 46.096 45.100 0.027 0.000 0.775 110 G HN 0.437 nan 8.290 nan 0.000 0.543 111 V N 1.619 121.432 119.914 -0.168 0.000 2.343 111 V HA -0.097 4.023 4.120 -0.001 0.000 0.247 111 V C 3.298 179.335 176.094 -0.095 0.000 1.051 111 V CA 1.823 63.928 62.300 -0.326 0.000 1.036 111 V CB -0.841 30.770 31.823 -0.354 0.000 0.654 111 V HN 0.465 nan 8.190 nan 0.000 0.451 112 A N 0.609 123.412 122.820 -0.029 0.000 2.131 112 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 112 A C 2.260 179.895 177.584 0.085 0.000 1.158 112 A CA 1.614 53.662 52.037 0.019 0.000 0.665 112 A CB -0.876 18.124 19.000 0.000 0.000 0.795 112 A HN 0.561 nan 8.150 nan 0.000 0.460 113 G N -1.914 106.975 108.800 0.148 0.000 2.650 113 G HA2 0.096 4.055 3.960 -0.001 0.000 0.214 113 G HA3 0.096 4.055 3.960 -0.001 0.000 0.214 113 G C 0.350 175.387 174.900 0.228 0.000 1.136 113 G CA -0.020 45.184 45.100 0.173 0.000 0.789 113 G HN 0.359 nan 8.290 nan 0.000 0.536 114 F N 2.350 122.289 119.950 -0.017 0.000 2.705 114 F HA 0.238 4.764 4.527 -0.002 0.000 0.355 114 F C 1.994 177.795 175.800 0.003 0.000 1.172 114 F CA -0.659 57.338 58.000 -0.005 0.000 1.332 114 F CB -0.673 38.313 39.000 -0.023 0.000 1.621 114 F HN -0.077 nan 8.300 nan 0.000 0.605 115 T N -0.205 114.422 114.554 0.120 0.000 2.624 115 T HA -0.276 4.074 4.350 -0.001 0.000 0.268 115 T C 2.054 176.793 174.700 0.065 0.000 1.041 115 T CA 1.973 64.119 62.100 0.076 0.000 1.159 115 T CB -0.079 68.811 68.868 0.037 0.000 0.863 115 T HN 0.366 nan 8.240 nan 0.000 0.434 116 N N 0.907 119.633 118.700 0.044 0.000 2.120 116 N HA -0.032 4.708 4.740 -0.001 0.000 0.188 116 N C 2.197 177.743 175.510 0.061 0.000 1.024 116 N CA 1.043 54.114 53.050 0.034 0.000 0.852 116 N CB -0.551 37.940 38.487 0.007 0.000 1.003 116 N HN 0.275 nan 8.380 nan 0.000 0.424 117 S N 1.272 117.038 115.700 0.110 0.000 2.383 117 S HA 0.059 4.529 4.470 -0.001 0.000 0.227 117 S C 2.163 176.840 174.600 0.128 0.000 1.026 117 S CA 0.477 58.765 58.200 0.148 0.000 0.981 117 S CB -0.180 63.178 63.200 0.263 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.025 122.323 121.223 0.125 0.000 2.012 118 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 118 L C 2.755 179.661 176.870 0.060 0.000 1.073 118 L CA 1.449 56.345 54.840 0.092 0.000 0.748 118 L CB -0.454 41.655 42.059 0.083 0.000 0.891 118 L HN 0.263 nan 8.230 nan 0.000 0.431 119 R N 0.136 120.662 120.500 0.044 0.000 2.081 119 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 119 R C 2.322 178.615 176.300 -0.010 0.000 1.131 119 R CA 1.532 57.640 56.100 0.014 0.000 0.960 119 R CB -0.154 30.151 30.300 0.008 0.000 0.856 119 R HN 0.256 nan 8.270 nan 0.000 0.436 120 M N 0.414 120.014 119.600 -0.001 0.000 2.159 120 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 120 M C 2.192 178.452 176.300 -0.067 0.000 1.063 120 M CA 1.471 56.748 55.300 -0.038 0.000 1.110 120 M CB -0.095 32.503 32.600 -0.004 0.000 1.374 120 M HN 0.190 nan 8.290 nan 0.000 0.411 121 L N -0.501 120.739 121.223 0.029 0.000 2.017 121 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 121 L C 2.636 179.498 176.870 -0.013 0.000 1.073 121 L CA 1.493 56.388 54.840 0.092 0.000 0.745 121 L CB -0.674 41.497 42.059 0.187 0.000 0.894 121 L HN 0.415 nan 8.230 nan 0.000 0.432 122 Q N -0.065 119.732 119.800 -0.005 0.000 2.181 122 Q HA -0.256 4.084 4.340 -0.001 0.000 0.205 122 Q C 1.961 177.899 176.000 -0.104 0.000 0.980 122 Q CA 1.506 57.296 55.803 -0.022 0.000 0.862 122 Q CB 0.090 28.825 28.738 -0.004 0.000 0.905 122 Q HN 0.559 nan 8.270 nan 0.000 0.429 123 Q N -0.265 119.443 119.800 -0.153 0.000 2.444 123 Q HA 0.010 4.350 4.340 -0.001 0.000 0.206 123 Q C -0.362 175.410 176.000 -0.380 0.000 0.948 123 Q CA 0.245 55.925 55.803 -0.205 0.000 0.946 123 Q CB 0.425 29.066 28.738 -0.163 0.000 1.027 123 Q HN 0.204 nan 8.270 nan 0.000 0.513 124 K N 0.113 120.112 120.400 -0.668 0.000 3.192 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.278 124 K C -0.675 175.090 176.600 -1.392 0.000 1.164 124 K CA 0.472 55.874 56.287 -1.475 0.000 0.816 124 K CB -1.283 30.654 32.500 -0.939 0.000 1.256 124 K HN 0.221 nan 8.250 nan 0.000 0.497 125 R N 0.338 120.372 120.500 -0.776 0.000 3.171 125 R HA 0.116 4.456 4.340 -0.001 0.000 0.241 125 R C 0.732 176.918 176.300 -0.190 0.000 1.421 125 R CA -0.339 55.520 56.100 -0.401 0.000 1.444 125 R CB -0.178 29.996 30.300 -0.210 0.000 1.247 125 R HN 0.272 nan 8.270 nan 0.000 0.636 126 W N 0.678 121.979 121.300 0.001 0.000 2.333 126 W HA -0.191 4.470 4.660 0.001 0.000 0.316 126 W C 1.255 177.780 176.519 0.009 0.000 1.215 126 W CA 0.409 57.756 57.345 0.004 0.000 1.278 126 W CB -0.025 29.433 29.460 -0.004 0.000 1.154 126 W HN 0.367 nan 8.180 nan 0.000 0.486 127 D N 0.151 120.683 120.400 0.220 0.000 2.144 127 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 127 D C 1.752 178.103 176.300 0.085 0.000 0.978 127 D CA 1.399 55.478 54.000 0.131 0.000 0.833 127 D CB -0.423 40.432 40.800 0.092 0.000 0.961 127 D HN 0.225 nan 8.370 nan 0.000 0.470 128 E N 0.425 120.660 120.200 0.058 0.000 2.106 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 128 E C 2.051 178.684 176.600 0.055 0.000 0.984 128 E CA 1.099 57.519 56.400 0.034 0.000 0.806 128 E CB -0.094 29.608 29.700 0.002 0.000 0.750 128 E HN 0.220 nan 8.360 nan 0.000 0.458 129 A N 1.207 124.081 122.820 0.089 0.000 1.902 129 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 129 A C 2.381 180.048 177.584 0.138 0.000 1.181 129 A CA 1.731 53.843 52.037 0.124 0.000 0.623 129 A CB -0.811 18.301 19.000 0.186 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.443 130 A N -0.668 122.233 122.820 0.136 0.000 1.902 130 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 130 A C 2.246 179.860 177.584 0.050 0.000 1.181 130 A CA 1.830 53.933 52.037 0.111 0.000 0.623 130 A CB -0.923 18.137 19.000 0.099 0.000 0.818 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 V N 1.057 120.990 119.914 0.031 0.000 2.358 131 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 131 V C 2.509 178.593 176.094 -0.017 0.000 1.047 131 V CA 2.094 64.384 62.300 -0.017 0.000 1.035 131 V CB -0.860 30.958 31.823 -0.008 0.000 0.658 131 V HN 0.743 nan 8.190 nan 0.000 0.452 132 N N 0.178 118.893 118.700 0.026 0.000 2.188 132 N HA -0.123 4.617 4.740 -0.001 0.000 0.184 132 N C 1.870 177.423 175.510 0.071 0.000 1.018 132 N CA 1.334 54.402 53.050 0.030 0.000 0.858 132 N CB -0.062 38.451 38.487 0.043 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.736 122.053 121.223 0.157 0.000 2.131 133 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 133 L C 2.390 179.428 176.870 0.280 0.000 1.092 133 L CA 1.054 56.100 54.840 0.343 0.000 0.759 133 L CB -0.307 42.018 42.059 0.444 0.000 0.903 133 L HN 0.161 nan 8.230 nan 0.000 0.435 134 A N -0.622 122.183 122.820 -0.024 0.000 2.167 134 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 134 A C 1.283 178.689 177.584 -0.296 0.000 1.151 134 A CA 0.560 52.334 52.037 -0.439 0.000 0.735 134 A CB -0.237 18.231 19.000 -0.886 0.000 0.802 134 A HN 0.243 nan 8.150 nan 0.000 0.467 135 K N 1.826 122.169 120.400 -0.095 0.000 2.502 135 K HA 0.226 4.546 4.320 -0.001 0.000 0.244 135 K C -0.575 176.029 176.600 0.006 0.000 1.249 135 K CA 0.201 56.463 56.287 -0.043 0.000 1.193 135 K CB -0.172 32.298 32.500 -0.051 0.000 1.674 135 K HN 0.513 nan 8.250 nan 0.000 0.302 136 S N -1.329 114.437 115.700 0.110 0.000 2.570 136 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 136 S C 0.536 175.280 174.600 0.241 0.000 1.149 136 S CA -1.173 57.118 58.200 0.151 0.000 0.837 136 S CB 1.984 65.373 63.200 0.315 0.000 1.124 136 S HN 0.458 nan 8.310 nan 0.000 0.465 137 R N -0.127 120.500 120.500 0.213 0.000 2.081 137 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 137 R C 1.879 178.356 176.300 0.295 0.000 1.131 137 R CA 2.037 58.261 56.100 0.207 0.000 0.960 137 R CB -0.526 29.879 30.300 0.175 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.436 138 W N 0.740 122.159 121.300 0.199 0.000 2.302 138 W HA -0.332 4.329 4.660 0.001 0.000 0.320 138 W C 1.896 178.538 176.519 0.206 0.000 1.241 138 W CA 2.094 59.571 57.345 0.221 0.000 1.264 138 W CB -0.995 28.665 29.460 0.333 0.000 1.154 138 W HN 0.245 nan 8.180 nan 0.000 0.483 139 Y N 1.413 121.715 120.300 0.003 0.000 2.263 139 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 139 Y C 2.089 177.898 175.900 -0.151 0.000 1.130 139 Y CA 2.566 60.481 58.100 -0.308 0.000 1.179 139 Y CB -0.896 37.476 38.460 -0.145 0.000 0.998 139 Y HN 0.005 nan 8.280 nan 0.000 0.532 140 N N -0.536 118.205 118.700 0.068 0.000 2.331 140 N HA -0.150 4.589 4.740 -0.001 0.000 0.180 140 N C 1.593 177.048 175.510 -0.091 0.000 1.019 140 N CA 1.180 54.214 53.050 -0.027 0.000 0.881 140 N CB -0.030 38.504 38.487 0.077 0.000 0.972 140 N HN 0.357 nan 8.380 nan 0.000 0.435 141 Q N -0.510 119.263 119.800 -0.045 0.000 2.163 141 Q HA 0.062 4.402 4.340 -0.001 0.000 0.198 141 Q C 0.458 176.402 176.000 -0.093 0.000 0.954 141 Q CA 1.076 56.856 55.803 -0.038 0.000 0.851 141 Q CB -0.017 28.746 28.738 0.042 0.000 0.928 141 Q HN 0.422 nan 8.270 nan 0.000 0.459 142 T N -1.672 112.783 114.554 -0.164 0.000 3.410 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.328 142 T C -2.318 172.158 174.700 -0.373 0.000 1.567 142 T CA -1.526 60.460 62.100 -0.189 0.000 1.626 142 T CB 1.361 70.185 68.868 -0.072 0.000 0.939 142 T HN -0.096 nan 8.240 nan 0.000 0.656 143 P HA -0.051 nan 4.420 nan 0.000 0.217 143 P C 1.178 178.216 177.300 -0.437 0.000 1.151 143 P CA 0.963 63.647 63.100 -0.693 0.000 0.828 143 P CB 0.231 31.499 31.700 -0.720 0.000 0.788 144 N N 0.002 118.541 118.700 -0.269 0.000 2.084 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 144 N C 2.001 177.416 175.510 -0.159 0.000 1.030 144 N CA 0.980 53.921 53.050 -0.182 0.000 0.849 144 N CB -0.834 37.576 38.487 -0.128 0.000 1.012 144 N HN 0.168 nan 8.380 nan 0.000 0.423 145 R N 0.848 121.266 120.500 -0.137 0.000 2.066 145 R HA 0.016 4.356 4.340 -0.001 0.000 0.232 145 R C 1.964 178.213 176.300 -0.084 0.000 1.131 145 R CA 1.280 57.348 56.100 -0.053 0.000 0.955 145 R CB -0.267 30.051 30.300 0.030 0.000 0.851 145 R HN 0.172 nan 8.270 nan 0.000 0.432 146 A N 1.674 124.299 122.820 -0.326 0.000 1.892 146 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 146 A C 2.045 179.492 177.584 -0.230 0.000 1.188 146 A CA 1.877 53.526 52.037 -0.648 0.000 0.631 146 A CB -0.410 17.784 19.000 -1.343 0.000 0.822 146 A HN 0.386 nan 8.150 nan 0.000 0.447 147 K N -0.739 119.587 120.400 -0.124 0.000 2.063 147 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 147 K C 2.327 178.925 176.600 -0.003 0.000 1.048 147 K CA 1.555 57.843 56.287 0.002 0.000 0.928 147 K CB -0.226 32.268 32.500 -0.009 0.000 0.713 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.510 120.977 120.500 -0.054 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.339 178.719 176.300 0.134 0.000 1.131 148 R CA 1.267 57.312 56.100 -0.092 0.000 0.960 148 R CB -0.404 29.674 30.300 -0.371 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.179 121.232 119.914 0.232 0.000 2.427 149 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 149 V C 2.191 178.450 176.094 0.275 0.000 1.051 149 V CA 1.495 64.002 62.300 0.345 0.000 1.048 149 V CB -0.313 31.796 31.823 0.477 0.000 0.666 149 V HN 0.263 nan 8.190 nan 0.000 0.456 150 I N -0.104 120.611 120.570 0.242 0.000 2.315 150 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 150 I C 2.503 178.688 176.117 0.114 0.000 1.117 150 I CA 1.661 63.085 61.300 0.206 0.000 1.404 150 I CB -0.476 37.629 38.000 0.173 0.000 1.071 150 I HN 0.277 nan 8.210 nan 0.000 0.419 151 T N -0.066 114.537 114.554 0.082 0.000 2.821 151 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 151 T C 1.892 176.592 174.700 -0.000 0.000 1.046 151 T CA 1.865 63.987 62.100 0.036 0.000 1.139 151 T CB -0.249 68.636 68.868 0.028 0.000 0.871 151 T HN 0.378 nan 8.240 nan 0.000 0.454 152 T N 2.043 116.623 114.554 0.043 0.000 2.684 152 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 152 T C 2.374 176.976 174.700 -0.165 0.000 1.036 152 T CA 1.292 63.363 62.100 -0.048 0.000 1.148 152 T CB -0.544 68.354 68.868 0.049 0.000 0.863 152 T HN 0.435 nan 8.240 nan 0.000 0.436 153 A N 1.292 124.069 122.820 -0.071 0.000 1.930 153 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 153 A C 2.303 179.774 177.584 -0.189 0.000 1.175 153 A CA 1.632 53.608 52.037 -0.103 0.000 0.627 153 A CB -0.527 18.505 19.000 0.053 0.000 0.815 153 A HN 0.409 nan 8.150 nan 0.000 0.443 154 R N -0.471 119.973 120.500 -0.095 0.000 2.073 154 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 154 R C 2.155 178.272 176.300 -0.305 0.000 1.120 154 R CA 2.016 58.069 56.100 -0.079 0.000 0.967 154 R CB -0.267 30.047 30.300 0.024 0.000 0.862 154 R HN 0.637 nan 8.270 nan 0.000 0.436 155 T N -4.127 110.258 114.554 -0.282 0.000 3.037 155 T HA 0.188 4.538 4.350 -0.001 0.000 0.251 155 T C 1.271 175.729 174.700 -0.403 0.000 1.079 155 T CA 0.482 62.405 62.100 -0.296 0.000 1.067 155 T CB 0.614 69.388 68.868 -0.158 0.000 0.948 155 T HN 0.385 nan 8.240 nan 0.000 0.496 156 G N 1.860 110.370 108.800 -0.482 0.000 2.203 156 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.263 156 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.263 156 G C 0.243 174.888 174.900 -0.425 0.000 1.012 156 G CA 0.878 45.686 45.100 -0.487 0.000 0.749 156 G HN 1.261 nan 8.290 nan 0.000 0.512 157 T N -4.934 109.401 114.554 -0.365 0.000 2.864 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.289 157 T C 0.315 174.841 174.700 -0.290 0.000 1.082 157 T CA -0.553 61.364 62.100 -0.305 0.000 1.009 157 T CB 1.344 70.145 68.868 -0.110 0.000 1.234 157 T HN 0.286 nan 8.240 nan 0.000 0.526 158 W N 0.263 121.581 121.300 0.029 0.000 3.325 158 W HA 0.245 4.905 4.660 0.000 0.000 0.370 158 W C 0.784 177.380 176.519 0.128 0.000 1.169 158 W CA -0.624 56.779 57.345 0.096 0.000 1.874 158 W CB 0.210 29.704 29.460 0.057 0.000 1.076 158 W HN 0.734 nan 8.180 nan 0.000 0.684 159 D N 0.846 121.389 120.400 0.237 0.000 2.158 159 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 159 D C 2.209 178.590 176.300 0.134 0.000 0.995 159 D CA 1.682 55.777 54.000 0.159 0.000 0.846 159 D CB -0.526 40.320 40.800 0.076 0.000 0.941 159 D HN 0.204 nan 8.370 nan 0.000 0.456 160 A N -0.492 122.408 122.820 0.133 0.000 2.121 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 160 A C 1.262 178.751 177.584 -0.159 0.000 1.154 160 A CA 0.772 52.786 52.037 -0.038 0.000 0.679 160 A CB -0.560 18.382 19.000 -0.098 0.000 0.795 160 A HN 0.275 nan 8.150 nan 0.000 0.458 161 Y N 0.011 120.397 120.300 0.144 0.000 2.485 161 Y HA 0.228 4.777 4.550 -0.001 0.000 0.260 161 Y C 0.864 176.798 175.900 0.057 0.000 1.173 161 Y CA -0.111 58.053 58.100 0.107 0.000 1.252 161 Y CB 0.232 38.776 38.460 0.140 0.000 1.123 161 Y HN 0.171 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.148 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.554 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543