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 1cv6_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 QTPNRAKRMI 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 0.000 175.791 176.300 -0.849 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.872 0.000 0.988 1 M CB 0.000 31.662 32.600 -1.563 0.000 1.302 2 N N 1.599 119.884 118.700 -0.692 0.000 3.039 2 N HA 0.472 5.211 4.740 -0.002 0.000 0.257 2 N C -0.158 175.215 175.510 -0.228 0.000 1.497 2 N CA -0.672 52.187 53.050 -0.318 0.000 0.861 2 N CB 0.251 38.704 38.487 -0.057 0.000 1.479 2 N HN 0.602 nan 8.380 nan 0.000 0.547 3 I N -0.266 120.272 120.570 -0.053 0.000 2.208 3 I HA -0.027 4.142 4.170 -0.002 0.000 0.245 3 I C 1.175 177.149 176.117 -0.238 0.000 1.097 3 I CA 1.424 62.630 61.300 -0.156 0.000 1.363 3 I CB -0.627 37.224 38.000 -0.249 0.000 1.051 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.915 120.778 119.950 -0.144 0.000 2.113 4 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 4 F C 2.514 178.344 175.800 0.050 0.000 1.103 4 F CA 1.799 59.745 58.000 -0.090 0.000 1.248 4 F CB -0.696 38.234 39.000 -0.116 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.216 120.058 120.200 0.122 0.000 2.150 5 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 5 E C 2.169 178.729 176.600 -0.066 0.000 0.985 5 E CA 1.007 57.415 56.400 0.014 0.000 0.814 5 E CB -0.231 29.396 29.700 -0.122 0.000 0.752 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 M N 0.689 120.178 119.600 -0.186 0.000 2.064 6 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 6 M C 2.123 178.357 176.300 -0.110 0.000 1.073 6 M CA 1.519 56.635 55.300 -0.306 0.000 1.124 6 M CB -0.003 32.362 32.600 -0.392 0.000 1.326 6 M HN 0.124 nan 8.290 nan 0.000 0.410 7 L N -0.084 121.096 121.223 -0.071 0.000 2.131 7 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 7 L C 2.606 179.465 176.870 -0.017 0.000 1.092 7 L CA 1.048 55.854 54.840 -0.055 0.000 0.759 7 L CB -0.591 41.365 42.059 -0.172 0.000 0.903 7 L HN 0.341 nan 8.230 nan 0.000 0.435 8 R N 0.741 121.269 120.500 0.048 0.000 2.120 8 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 8 R C 1.954 178.243 176.300 -0.019 0.000 1.123 8 R CA 1.615 57.680 56.100 -0.059 0.000 0.975 8 R CB -0.509 29.804 30.300 0.023 0.000 0.866 8 R HN 0.291 nan 8.270 nan 0.000 0.446 9 I N 0.287 120.880 120.570 0.040 0.000 2.286 9 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 9 I C 1.422 177.598 176.117 0.097 0.000 1.104 9 I CA 1.479 62.829 61.300 0.083 0.000 1.397 9 I CB -0.214 37.894 38.000 0.179 0.000 1.072 9 I HN 0.157 nan 8.210 nan 0.000 0.417 10 D N 0.301 120.781 120.400 0.133 0.000 2.183 10 D HA -0.117 4.521 4.640 -0.002 0.000 0.203 10 D C 2.041 178.393 176.300 0.087 0.000 0.969 10 D CA 0.991 55.072 54.000 0.134 0.000 0.842 10 D CB 0.007 40.919 40.800 0.186 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.029 120.200 120.200 0.048 0.000 2.307 11 E HA 0.219 4.568 4.350 -0.002 0.000 0.195 11 E C 1.327 177.934 176.600 0.011 0.000 0.975 11 E CA 0.457 56.895 56.400 0.064 0.000 0.878 11 E CB 0.727 30.472 29.700 0.074 0.000 0.845 11 E HN 0.181 nan 8.360 nan 0.000 0.488 12 G N 1.554 110.331 108.800 -0.038 0.000 2.828 12 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.463 12 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.463 12 G C -1.005 173.836 174.900 -0.099 0.000 1.394 12 G CA -0.160 44.895 45.100 -0.074 0.000 0.862 12 G HN 0.166 nan 8.290 nan 0.000 0.540 13 L N 0.054 121.214 121.223 -0.105 0.000 2.376 13 L HA 0.895 5.234 4.340 -0.002 0.000 0.275 13 L C 0.019 176.834 176.870 -0.090 0.000 0.987 13 L CA -0.729 54.061 54.840 -0.084 0.000 0.828 13 L CB 1.576 43.592 42.059 -0.072 0.000 1.249 13 L HN 0.778 nan 8.230 nan 0.000 0.409 14 R N 5.335 125.807 120.500 -0.047 0.000 2.575 14 R HA 0.480 4.819 4.340 -0.002 0.000 0.293 14 R C -0.064 176.289 176.300 0.089 0.000 0.983 14 R CA -0.698 55.378 56.100 -0.040 0.000 0.887 14 R CB 1.962 32.114 30.300 -0.247 0.000 1.184 14 R HN 0.721 nan 8.270 nan 0.000 0.445 15 L N 1.426 122.687 121.223 0.063 0.000 2.607 15 L HA 0.182 4.521 4.340 -0.002 0.000 0.228 15 L C 0.332 177.256 176.870 0.090 0.000 1.123 15 L CA 0.291 55.175 54.840 0.072 0.000 0.890 15 L CB -0.073 42.009 42.059 0.038 0.000 1.103 15 L HN 0.337 nan 8.230 nan 0.000 0.468 16 K N 0.791 121.265 120.400 0.124 0.000 2.318 16 K HA 0.430 4.749 4.320 -0.002 0.000 0.249 16 K C -0.388 176.342 176.600 0.216 0.000 0.942 16 K CA -0.559 55.804 56.287 0.128 0.000 0.808 16 K CB 1.355 33.910 32.500 0.092 0.000 1.189 16 K HN -0.112 nan 8.250 nan 0.000 0.428 17 I N 4.854 125.516 120.570 0.153 0.000 2.880 17 I HA -0.011 4.158 4.170 -0.002 0.000 0.296 17 I C -0.131 176.147 176.117 0.269 0.000 1.220 17 I CA 0.573 61.964 61.300 0.152 0.000 1.435 17 I CB -0.111 37.920 38.000 0.051 0.000 1.339 17 I HN 0.707 nan 8.210 nan 0.000 0.583 18 Y N 4.178 124.580 120.300 0.171 0.000 2.677 18 Y HA 0.605 5.154 4.550 -0.002 0.000 0.334 18 Y C -1.125 174.877 175.900 0.169 0.000 1.154 18 Y CA -1.535 56.658 58.100 0.154 0.000 1.070 18 Y CB 0.919 39.432 38.460 0.089 0.000 1.294 18 Y HN 0.246 nan 8.280 nan 0.000 0.475 19 K N 2.237 122.747 120.400 0.182 0.000 2.183 19 K HA 0.198 4.517 4.320 -0.002 0.000 0.274 19 K C -0.884 175.770 176.600 0.089 0.000 1.009 19 K CA -0.740 55.537 56.287 -0.017 0.000 0.888 19 K CB 1.066 33.510 32.500 -0.094 0.000 1.078 19 K HN 0.858 nan 8.250 nan 0.000 0.459 20 D N 0.664 121.049 120.400 -0.024 0.000 2.440 20 D HA -0.061 4.578 4.640 -0.002 0.000 0.269 20 D C 1.155 177.462 176.300 0.011 0.000 1.249 20 D CA -0.198 53.850 54.000 0.081 0.000 1.055 20 D CB -0.036 40.809 40.800 0.074 0.000 1.104 20 D HN 0.554 nan 8.370 nan 0.000 0.561 21 T N -3.090 111.483 114.554 0.032 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.002 0.000 0.271 21 T C 1.048 175.692 174.700 -0.093 0.000 1.085 21 T CA 0.889 62.983 62.100 -0.010 0.000 1.125 21 T CB -0.240 68.642 68.868 0.023 0.000 0.874 21 T HN 0.409 nan 8.240 nan 0.000 0.494 22 E N 0.908 120.997 120.200 -0.184 0.000 2.479 22 E HA 0.250 4.599 4.350 -0.002 0.000 0.193 22 E C 1.513 177.702 176.600 -0.686 0.000 1.049 22 E CA 0.498 56.654 56.400 -0.407 0.000 0.870 22 E CB 0.200 29.591 29.700 -0.514 0.000 0.944 22 E HN 0.740 nan 8.360 nan 0.000 0.492 23 G N 1.298 109.809 108.800 -0.482 0.000 2.132 23 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.234 23 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.234 23 G C -0.179 174.432 174.900 -0.482 0.000 0.989 23 G CA -0.058 44.789 45.100 -0.423 0.000 0.676 23 G HN 0.277 nan 8.290 nan 0.000 0.522 24 Y N -0.776 119.411 120.300 -0.188 0.000 2.352 24 Y HA 0.581 5.130 4.550 -0.002 0.000 0.326 24 Y C 0.975 176.725 175.900 -0.249 0.000 1.166 24 Y CA -1.458 56.506 58.100 -0.226 0.000 1.182 24 Y CB 0.890 39.282 38.460 -0.114 0.000 1.216 24 Y HN 0.164 nan 8.280 nan 0.000 0.474 25 Y N 1.774 122.126 120.300 0.086 0.000 2.632 25 Y HA 0.136 4.685 4.550 -0.002 0.000 0.329 25 Y C 0.509 176.320 175.900 -0.148 0.000 1.174 25 Y CA 0.441 58.509 58.100 -0.052 0.000 1.469 25 Y CB 0.503 38.953 38.460 -0.018 0.000 1.242 25 Y HN 0.562 nan 8.280 nan 0.000 0.540 26 T N 4.562 119.007 114.554 -0.182 0.000 2.841 26 T HA 0.672 5.021 4.350 -0.002 0.000 0.296 26 T C -1.329 173.119 174.700 -0.421 0.000 1.166 26 T CA -0.718 61.152 62.100 -0.383 0.000 1.007 26 T CB 2.126 70.590 68.868 -0.673 0.000 1.253 26 T HN 0.539 nan 8.240 nan 0.000 0.511 27 I N -0.745 119.764 120.570 -0.103 0.000 3.181 27 I HA 0.587 4.756 4.170 -0.002 0.000 0.311 27 I C 0.581 176.892 176.117 0.323 0.000 1.287 27 I CA 0.413 61.811 61.300 0.164 0.000 0.958 27 I CB 1.586 39.669 38.000 0.139 0.000 1.294 27 I HN 0.912 nan 8.210 nan 0.000 0.467 28 G N 3.914 112.906 108.800 0.320 0.000 2.536 28 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.280 28 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.280 28 G C -0.099 174.902 174.900 0.168 0.000 1.152 28 G CA 0.389 45.603 45.100 0.190 0.000 0.970 28 G HN 0.755 nan 8.290 nan 0.000 0.549 29 I N 2.710 123.333 120.570 0.088 0.000 2.448 29 I HA 0.494 4.663 4.170 -0.002 0.000 0.284 29 I C 1.357 177.597 176.117 0.204 0.000 1.135 29 I CA 0.817 62.086 61.300 -0.052 0.000 1.207 29 I CB 0.342 37.947 38.000 -0.660 0.000 1.548 29 I HN 1.813 nan 8.210 nan 0.000 0.543 30 G N 2.532 111.528 108.800 0.326 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G C 0.140 175.202 174.900 0.269 0.000 1.025 30 G CA -0.002 45.327 45.100 0.382 0.000 0.769 30 G HN 0.722 nan 8.290 nan 0.000 0.507 31 H N -0.385 118.783 119.070 0.163 0.000 2.846 31 H HA 0.539 5.094 4.556 -0.002 0.000 0.278 31 H C 0.663 175.989 175.328 -0.003 0.000 1.117 31 H CA -0.712 55.375 56.048 0.066 0.000 1.406 31 H CB 0.486 30.305 29.762 0.095 0.000 1.445 31 H HN 0.414 nan 8.280 nan 0.000 0.469 32 L N 5.557 126.498 121.223 -0.470 0.000 2.455 32 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 32 L C -0.125 176.557 176.870 -0.313 0.000 1.174 32 L CA 0.331 54.988 54.840 -0.304 0.000 0.869 32 L CB 0.387 42.302 42.059 -0.239 0.000 1.130 32 L HN 0.857 nan 8.230 nan 0.000 0.474 33 L N 3.025 124.190 121.223 -0.097 0.000 2.200 33 L HA 0.260 4.599 4.340 -0.002 0.000 0.200 33 L C 0.813 177.667 176.870 -0.026 0.000 1.072 33 L CA 0.753 55.589 54.840 -0.008 0.000 0.787 33 L CB -0.009 42.088 42.059 0.062 0.000 0.957 33 L HN 0.802 nan 8.230 nan 0.000 0.459 34 T N -1.955 112.592 114.554 -0.011 0.000 2.830 34 T HA 0.206 4.555 4.350 -0.002 0.000 0.322 34 T C -0.395 174.253 174.700 -0.087 0.000 1.501 34 T CA -0.660 61.418 62.100 -0.036 0.000 1.036 34 T CB 1.477 70.362 68.868 0.028 0.000 1.379 34 T HN 0.000 nan 8.240 nan 0.000 0.493 35 K N 1.023 121.293 120.400 -0.217 0.000 2.379 35 K HA 0.175 4.494 4.320 -0.002 0.000 0.194 35 K C 1.078 177.635 176.600 -0.073 0.000 1.031 35 K CA -0.001 56.029 56.287 -0.428 0.000 1.037 35 K CB 0.272 32.349 32.500 -0.706 0.000 0.824 35 K HN 0.524 nan 8.250 nan 0.000 0.516 36 S N 2.104 117.813 115.700 0.015 0.000 2.572 36 S HA 0.079 4.548 4.470 -0.002 0.000 0.279 36 S C -1.746 172.975 174.600 0.201 0.000 1.341 36 S CA -1.188 57.065 58.200 0.089 0.000 1.043 36 S CB 0.770 64.009 63.200 0.064 0.000 0.887 36 S HN -0.100 nan 8.310 nan 0.000 0.516 37 P HA 0.084 nan 4.420 nan 0.000 0.233 37 P C 0.246 177.732 177.300 0.310 0.000 1.167 37 P CA 0.356 63.569 63.100 0.188 0.000 0.770 37 P CB -0.043 31.723 31.700 0.109 0.000 0.837 38 S N -0.033 115.811 115.700 0.240 0.000 2.513 38 S HA 0.205 4.674 4.470 -0.002 0.000 0.276 38 S C 0.984 175.595 174.600 0.018 0.000 1.254 38 S CA -0.683 57.606 58.200 0.149 0.000 1.053 38 S CB 0.289 63.525 63.200 0.059 0.000 0.958 38 S HN -0.149 nan 8.310 nan 0.000 0.491 39 L N 5.618 126.769 121.223 -0.120 0.000 2.217 39 L HA 0.087 4.426 4.340 -0.002 0.000 0.211 39 L C 1.830 178.542 176.870 -0.263 0.000 1.107 39 L CA 1.636 56.212 54.840 -0.440 0.000 0.783 39 L CB -0.616 41.266 42.059 -0.296 0.000 0.919 39 L HN 0.682 nan 8.230 nan 0.000 0.442 40 N N 0.066 118.691 118.700 -0.126 0.000 2.171 40 N HA -0.082 4.657 4.740 -0.002 0.000 0.184 40 N C 1.871 177.333 175.510 -0.080 0.000 1.021 40 N CA 1.353 54.352 53.050 -0.086 0.000 0.854 40 N CB -0.352 38.109 38.487 -0.043 0.000 0.994 40 N HN 0.452 nan 8.380 nan 0.000 0.426 41 A N 1.352 124.135 122.820 -0.062 0.000 1.917 41 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 41 A C 2.386 179.933 177.584 -0.062 0.000 1.182 41 A CA 2.073 54.087 52.037 -0.039 0.000 0.633 41 A CB -0.766 18.232 19.000 -0.003 0.000 0.819 41 A HN 0.336 nan 8.150 nan 0.000 0.448 42 A N -0.602 122.136 122.820 -0.137 0.000 1.930 42 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 42 A C 2.108 179.620 177.584 -0.119 0.000 1.175 42 A CA 1.762 53.705 52.037 -0.157 0.000 0.627 42 A CB -0.373 18.382 19.000 -0.409 0.000 0.815 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 K N -0.470 119.847 120.400 -0.138 0.000 2.148 43 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 43 K C 2.426 178.997 176.600 -0.049 0.000 1.050 43 K CA 1.245 57.480 56.287 -0.087 0.000 0.942 43 K CB -0.138 32.310 32.500 -0.086 0.000 0.724 43 K HN 0.462 nan 8.250 nan 0.000 0.446 44 S N 0.823 116.496 115.700 -0.045 0.000 2.355 44 S HA -0.134 4.335 4.470 -0.002 0.000 0.222 44 S C 1.803 176.396 174.600 -0.013 0.000 1.031 44 S CA 1.122 59.306 58.200 -0.025 0.000 0.993 44 S CB -0.067 63.120 63.200 -0.023 0.000 0.859 44 S HN 0.183 nan 8.310 nan 0.000 0.453 45 E N 0.949 121.143 120.200 -0.010 0.000 2.110 45 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 45 E C 2.056 178.669 176.600 0.021 0.000 0.988 45 E CA 0.788 57.194 56.400 0.010 0.000 0.804 45 E CB -0.630 29.080 29.700 0.018 0.000 0.745 45 E HN 0.479 nan 8.360 nan 0.000 0.458 46 L N 1.709 122.938 121.223 0.010 0.000 2.046 46 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 46 L C 1.515 178.385 176.870 0.001 0.000 1.077 46 L CA 1.912 56.761 54.840 0.015 0.000 0.747 46 L CB -0.477 41.584 42.059 0.004 0.000 0.896 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.382 120.015 120.400 -0.005 0.000 2.117 47 D HA -0.215 4.424 4.640 -0.002 0.000 0.198 47 D C 2.122 178.419 176.300 -0.004 0.000 0.982 47 D CA 1.339 55.336 54.000 -0.006 0.000 0.828 47 D CB -0.052 40.742 40.800 -0.009 0.000 0.967 47 D HN 0.405 nan 8.370 nan 0.000 0.464 48 K N 0.801 121.200 120.400 -0.001 0.000 2.063 48 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 48 K C 1.954 178.555 176.600 0.002 0.000 1.048 48 K CA 1.462 57.750 56.287 0.002 0.000 0.928 48 K CB -0.046 32.458 32.500 0.006 0.000 0.713 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 0.836 123.658 122.820 0.003 0.000 1.930 49 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 49 A C 1.963 179.529 177.584 -0.031 0.000 1.175 49 A CA 1.191 53.221 52.037 -0.012 0.000 0.627 49 A CB -0.292 18.692 19.000 -0.026 0.000 0.815 49 A HN 0.314 nan 8.150 nan 0.000 0.443 50 I N -1.596 118.959 120.570 -0.025 0.000 2.852 50 I HA 0.120 4.289 4.170 -0.002 0.000 0.264 50 I C 1.750 177.860 176.117 -0.012 0.000 1.179 50 I CA 1.373 62.660 61.300 -0.023 0.000 1.480 50 I CB -1.286 36.704 38.000 -0.018 0.000 1.111 50 I HN 0.529 nan 8.210 nan 0.000 0.441 51 G N 2.738 111.533 108.800 -0.008 0.000 2.140 51 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.211 51 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.211 51 G C 0.330 175.227 174.900 -0.004 0.000 1.013 51 G CA 0.364 45.461 45.100 -0.005 0.000 0.705 51 G HN 0.596 nan 8.290 nan 0.000 0.508 52 R N -2.117 118.380 120.500 -0.004 0.000 2.741 52 R HA 0.508 4.847 4.340 -0.002 0.000 0.274 52 R C -1.246 175.052 176.300 -0.004 0.000 1.029 52 R CA -0.981 55.117 56.100 -0.004 0.000 0.880 52 R CB 0.149 30.447 30.300 -0.003 0.000 1.264 52 R HN 0.018 nan 8.270 nan 0.000 0.465 53 N N 0.481 119.178 118.700 -0.004 0.000 2.402 53 N HA 0.085 4.824 4.740 -0.002 0.000 0.252 53 N C 0.471 175.978 175.510 -0.004 0.000 1.118 53 N CA 0.250 53.297 53.050 -0.005 0.000 0.945 53 N CB 1.395 39.879 38.487 -0.005 0.000 1.147 53 N HN 0.671 nan 8.380 nan 0.000 0.495 54 T N -0.053 114.498 114.554 -0.005 0.000 3.040 54 T HA 0.064 4.413 4.350 -0.002 0.000 0.252 54 T C 0.868 175.567 174.700 -0.002 0.000 1.064 54 T CA 0.003 62.102 62.100 -0.002 0.000 1.110 54 T CB -0.095 68.772 68.868 -0.001 0.000 0.921 54 T HN 0.492 nan 8.240 nan 0.000 0.480 55 N N 1.096 119.792 118.700 -0.007 0.000 2.747 55 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 55 N C 0.917 176.423 175.510 -0.007 0.000 1.107 55 N CA 1.459 54.504 53.050 -0.009 0.000 0.707 55 N CB -1.633 36.852 38.487 -0.004 0.000 1.054 55 N HN 1.205 nan 8.380 nan 0.000 0.555 56 G N -2.766 106.029 108.800 -0.008 0.000 2.155 56 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.257 56 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.257 56 G C -0.063 174.850 174.900 0.022 0.000 0.983 56 G CA 0.491 45.590 45.100 -0.002 0.000 0.676 56 G HN 0.912 nan 8.290 nan 0.000 0.528 57 V N 1.474 121.400 119.914 0.020 0.000 2.735 57 V HA 0.829 4.948 4.120 -0.002 0.000 0.310 57 V C 0.514 176.623 176.094 0.026 0.000 1.061 57 V CA -0.421 61.897 62.300 0.029 0.000 0.913 57 V CB 1.969 33.806 31.823 0.023 0.000 1.005 57 V HN 0.722 nan 8.190 nan 0.000 0.428 58 I N 0.453 121.042 120.570 0.032 0.000 3.239 58 I HA 0.888 5.056 4.170 -0.002 0.000 0.314 58 I C 0.147 176.278 176.117 0.024 0.000 1.126 58 I CA -0.672 60.643 61.300 0.025 0.000 0.973 58 I CB 2.500 40.516 38.000 0.027 0.000 1.252 58 I HN 0.657 nan 8.210 nan 0.000 0.463 59 T N -1.328 113.237 114.554 0.019 0.000 2.897 59 T HA 0.325 4.674 4.350 -0.002 0.000 0.278 59 T C 0.745 175.457 174.700 0.021 0.000 0.981 59 T CA -0.413 61.698 62.100 0.017 0.000 0.973 59 T CB 1.818 70.694 68.868 0.012 0.000 1.092 59 T HN 0.906 nan 8.240 nan 0.000 0.543 60 K N 0.276 120.687 120.400 0.017 0.000 2.057 60 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 60 K C 1.607 178.223 176.600 0.028 0.000 1.049 60 K CA 1.909 58.208 56.287 0.019 0.000 0.931 60 K CB -0.532 31.976 32.500 0.012 0.000 0.714 60 K HN 0.679 nan 8.250 nan 0.000 0.440 61 D N 0.337 120.750 120.400 0.022 0.000 2.123 61 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 61 D C 1.626 177.945 176.300 0.031 0.000 0.992 61 D CA 1.485 55.499 54.000 0.024 0.000 0.833 61 D CB 0.129 40.937 40.800 0.013 0.000 0.954 61 D HN 0.348 nan 8.370 nan 0.000 0.455 62 E N -0.015 120.200 120.200 0.024 0.000 2.072 62 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 62 E C 2.119 178.738 176.600 0.032 0.000 0.985 62 E CA 0.858 57.270 56.400 0.020 0.000 0.801 62 E CB -0.091 29.616 29.700 0.011 0.000 0.750 62 E HN 0.248 nan 8.360 nan 0.000 0.452 63 A N 1.469 124.315 122.820 0.044 0.000 1.883 63 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 63 A C 1.943 179.599 177.584 0.119 0.000 1.186 63 A CA 1.659 53.735 52.037 0.064 0.000 0.624 63 A CB -0.470 18.561 19.000 0.052 0.000 0.822 63 A HN 0.170 nan 8.150 nan 0.000 0.444 64 E N -0.711 119.561 120.200 0.120 0.000 2.110 64 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 64 E C 2.101 178.825 176.600 0.205 0.000 0.988 64 E CA 1.413 57.932 56.400 0.197 0.000 0.804 64 E CB -0.104 29.674 29.700 0.130 0.000 0.745 64 E HN 0.667 nan 8.360 nan 0.000 0.458 65 K N 0.840 121.310 120.400 0.118 0.000 2.097 65 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 65 K C 2.038 178.703 176.600 0.109 0.000 1.050 65 K CA 0.729 57.071 56.287 0.093 0.000 0.938 65 K CB 0.041 32.568 32.500 0.045 0.000 0.718 65 K HN 0.076 nan 8.250 nan 0.000 0.442 66 L N 0.121 121.396 121.223 0.087 0.000 2.083 66 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 66 L C 2.335 179.367 176.870 0.270 0.000 1.083 66 L CA 1.242 56.109 54.840 0.045 0.000 0.752 66 L CB -0.470 41.503 42.059 -0.143 0.000 0.899 66 L HN 0.253 nan 8.230 nan 0.000 0.433 67 F N 0.936 120.983 119.950 0.161 0.000 2.102 67 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 67 F C 2.537 178.524 175.800 0.313 0.000 1.105 67 F CA 1.156 59.322 58.000 0.277 0.000 1.239 67 F CB -0.000 39.154 39.000 0.256 0.000 0.991 67 F HN 0.163 nan 8.300 nan 0.000 0.474 68 N N 0.591 119.480 118.700 0.315 0.000 2.166 68 N HA -0.209 4.530 4.740 -0.002 0.000 0.186 68 N C 1.703 177.307 175.510 0.157 0.000 1.019 68 N CA 1.468 54.644 53.050 0.209 0.000 0.856 68 N CB -0.448 38.118 38.487 0.132 0.000 0.993 68 N HN 0.537 nan 8.380 nan 0.000 0.426 69 Q N 0.280 120.174 119.800 0.156 0.000 2.079 69 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 69 Q C 1.086 177.166 176.000 0.134 0.000 0.974 69 Q CA 1.060 56.934 55.803 0.118 0.000 0.840 69 Q CB 0.034 28.830 28.738 0.097 0.000 0.898 69 Q HN 0.309 nan 8.270 nan 0.000 0.430 70 D N -0.201 120.329 120.400 0.217 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 70 D C 1.939 178.372 176.300 0.223 0.000 0.978 70 D CA 0.772 54.911 54.000 0.233 0.000 0.833 70 D CB -0.076 40.949 40.800 0.375 0.000 0.961 70 D HN 0.035 nan 8.370 nan 0.000 0.470 71 V N 0.884 120.882 119.914 0.140 0.000 2.295 71 V HA -0.248 3.870 4.120 -0.002 0.000 0.246 71 V C 2.105 178.180 176.094 -0.032 0.000 1.049 71 V CA 1.903 64.169 62.300 -0.057 0.000 1.024 71 V CB -0.499 30.971 31.823 -0.589 0.000 0.648 71 V HN 0.109 nan 8.190 nan 0.000 0.447 72 D N 0.073 120.478 120.400 0.008 0.000 2.116 72 D HA -0.204 4.435 4.640 -0.002 0.000 0.193 72 D C 2.125 178.431 176.300 0.009 0.000 0.998 72 D CA 1.654 55.665 54.000 0.018 0.000 0.836 72 D CB -0.176 40.651 40.800 0.046 0.000 0.951 72 D HN 0.392 nan 8.370 nan 0.000 0.449 73 A N 0.310 123.145 122.820 0.026 0.000 1.933 73 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 73 A C 2.329 179.908 177.584 -0.008 0.000 1.175 73 A CA 2.156 54.198 52.037 0.009 0.000 0.628 73 A CB -1.046 17.963 19.000 0.015 0.000 0.814 73 A HN 0.349 nan 8.150 nan 0.000 0.444 74 A N -0.578 122.249 122.820 0.012 0.000 1.877 74 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 74 A C 2.239 179.795 177.584 -0.046 0.000 1.186 74 A CA 1.758 53.799 52.037 0.006 0.000 0.620 74 A CB -0.982 18.070 19.000 0.087 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.351 120.229 119.914 -0.060 0.000 2.287 75 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 75 V C 2.762 178.759 176.094 -0.161 0.000 1.053 75 V CA 2.186 64.407 62.300 -0.132 0.000 1.027 75 V CB -0.792 30.974 31.823 -0.094 0.000 0.646 75 V HN 0.474 nan 8.190 nan 0.000 0.447 76 R N 0.249 120.693 120.500 -0.093 0.000 2.096 76 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 76 R C 2.464 178.714 176.300 -0.084 0.000 1.127 76 R CA 1.454 57.505 56.100 -0.082 0.000 0.968 76 R CB -1.275 28.999 30.300 -0.043 0.000 0.861 76 R HN 0.591 nan 8.270 nan 0.000 0.440 77 G N 1.410 110.168 108.800 -0.070 0.000 2.440 77 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 77 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 77 G C 1.621 176.471 174.900 -0.082 0.000 1.154 77 G CA 0.591 45.654 45.100 -0.062 0.000 0.767 77 G HN 0.217 nan 8.290 nan 0.000 0.552 78 I N 0.362 120.858 120.570 -0.124 0.000 2.163 78 I HA -0.168 4.001 4.170 -0.002 0.000 0.243 78 I C 2.686 178.705 176.117 -0.163 0.000 1.085 78 I CA 0.896 62.100 61.300 -0.160 0.000 1.347 78 I CB -0.169 37.648 38.000 -0.304 0.000 1.044 78 I HN 0.139 nan 8.210 nan 0.000 0.408 79 L N 0.029 121.131 121.223 -0.201 0.000 2.201 79 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 79 L C 2.435 179.257 176.870 -0.079 0.000 1.105 79 L CA 1.104 55.853 54.840 -0.151 0.000 0.775 79 L CB -0.501 41.471 42.059 -0.145 0.000 0.913 79 L HN 0.211 nan 8.230 nan 0.000 0.440 80 R N -0.597 119.863 120.500 -0.068 0.000 2.276 80 R HA 0.039 4.378 4.340 -0.002 0.000 0.196 80 R C 0.734 177.016 176.300 -0.031 0.000 0.961 80 R CA -0.066 56.009 56.100 -0.041 0.000 1.024 80 R CB -0.266 30.013 30.300 -0.035 0.000 0.940 80 R HN 0.233 nan 8.270 nan 0.000 0.480 81 N N 1.147 119.825 118.700 -0.036 0.000 2.444 81 N HA 0.088 4.827 4.740 -0.002 0.000 0.271 81 N C 0.406 175.910 175.510 -0.010 0.000 1.069 81 N CA 0.085 53.122 53.050 -0.021 0.000 0.965 81 N CB 1.685 40.159 38.487 -0.022 0.000 1.092 81 N HN 0.048 nan 8.380 nan 0.000 0.476 82 A N 4.126 126.944 122.820 -0.005 0.000 2.067 82 A HA -0.077 4.241 4.320 -0.002 0.000 0.219 82 A C 1.830 179.418 177.584 0.008 0.000 1.158 82 A CA 1.222 53.260 52.037 0.002 0.000 0.661 82 A CB 0.030 19.031 19.000 0.001 0.000 0.801 82 A HN 0.673 nan 8.150 nan 0.000 0.452 83 K N -0.527 119.878 120.400 0.008 0.000 2.211 83 K HA 0.272 4.591 4.320 -0.002 0.000 0.201 83 K C 1.628 178.241 176.600 0.022 0.000 1.052 83 K CA 0.587 56.883 56.287 0.015 0.000 0.973 83 K CB -0.181 32.329 32.500 0.016 0.000 0.766 83 K HN 0.466 nan 8.250 nan 0.000 0.466 84 L N 0.216 121.450 121.223 0.019 0.000 2.127 84 L HA -0.001 4.338 4.340 -0.002 0.000 0.203 84 L C 2.304 179.211 176.870 0.062 0.000 1.080 84 L CA 0.875 55.734 54.840 0.033 0.000 0.768 84 L CB -0.322 41.742 42.059 0.010 0.000 0.924 84 L HN 0.089 nan 8.230 nan 0.000 0.444 85 K N 0.678 121.099 120.400 0.034 0.000 2.059 85 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 85 K C -0.602 176.064 176.600 0.111 0.000 1.050 85 K CA 1.932 58.252 56.287 0.055 0.000 0.927 85 K CB -0.826 31.685 32.500 0.018 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.447 86 P HA -0.116 nan 4.420 nan 0.000 0.218 86 P C 1.355 178.706 177.300 0.084 0.000 1.149 86 P CA 0.973 64.115 63.100 0.070 0.000 0.817 86 P CB 0.014 31.739 31.700 0.041 0.000 0.785 87 V N -0.864 119.107 119.914 0.095 0.000 2.270 87 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 87 V C 2.515 178.693 176.094 0.140 0.000 1.043 87 V CA 1.729 64.088 62.300 0.098 0.000 1.014 87 V CB -1.602 30.269 31.823 0.079 0.000 0.645 87 V HN -0.020 nan 8.190 nan 0.000 0.447 88 Y N 1.382 121.708 120.300 0.042 0.000 2.151 88 Y HA -0.293 4.255 4.550 -0.003 0.000 0.284 88 Y C 2.400 178.327 175.900 0.045 0.000 1.166 88 Y CA 2.167 60.296 58.100 0.048 0.000 1.163 88 Y CB -0.271 38.208 38.460 0.032 0.000 0.974 88 Y HN 0.305 nan 8.280 nan 0.000 0.511 89 D N -0.790 119.741 120.400 0.218 0.000 2.178 89 D HA -0.165 4.473 4.640 -0.002 0.000 0.201 89 D C 2.393 178.714 176.300 0.036 0.000 0.980 89 D CA 1.615 55.688 54.000 0.121 0.000 0.842 89 D CB -0.419 40.455 40.800 0.123 0.000 0.948 89 D HN 0.500 nan 8.370 nan 0.000 0.472 90 S N -0.578 115.149 115.700 0.045 0.000 2.481 90 S HA -0.008 4.461 4.470 -0.002 0.000 0.231 90 S C 1.062 175.690 174.600 0.047 0.000 0.996 90 S CA 0.013 58.238 58.200 0.042 0.000 0.942 90 S CB -0.165 63.064 63.200 0.048 0.000 0.768 90 S HN 0.094 nan 8.310 nan 0.000 0.520 91 L N 2.724 123.947 121.223 0.001 0.000 2.416 91 L HA 0.390 4.729 4.340 -0.002 0.000 0.262 91 L C 0.620 177.446 176.870 -0.074 0.000 1.093 91 L CA -0.970 53.873 54.840 0.004 0.000 0.801 91 L CB 0.524 42.559 42.059 -0.041 0.000 1.191 91 L HN 0.365 nan 8.230 nan 0.000 0.459 92 D N 0.808 121.169 120.400 -0.066 0.000 2.398 92 D HA 0.097 4.736 4.640 -0.002 0.000 0.247 92 D C 0.758 176.957 176.300 -0.168 0.000 1.227 92 D CA -0.128 53.809 54.000 -0.104 0.000 0.980 92 D CB 1.388 42.124 40.800 -0.106 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.614 123.352 122.820 -0.137 0.000 1.908 93 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 93 A C 2.385 179.857 177.584 -0.186 0.000 1.181 93 A CA 1.602 53.564 52.037 -0.125 0.000 0.627 93 A CB -0.925 18.054 19.000 -0.035 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.445 94 V N 0.005 119.739 119.914 -0.299 0.000 2.307 94 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 94 V C 2.602 178.367 176.094 -0.548 0.000 1.045 94 V CA 2.213 64.162 62.300 -0.586 0.000 1.024 94 V CB -0.825 30.522 31.823 -0.793 0.000 0.651 94 V HN 0.538 nan 8.190 nan 0.000 0.449 95 R N -0.269 119.986 120.500 -0.409 0.000 2.115 95 R HA -0.092 4.247 4.340 -0.002 0.000 0.230 95 R C 2.481 178.661 176.300 -0.199 0.000 1.111 95 R CA 1.082 56.995 56.100 -0.311 0.000 0.976 95 R CB -0.344 29.861 30.300 -0.159 0.000 0.870 95 R HN 0.466 nan 8.270 nan 0.000 0.445 96 R N 0.411 120.775 120.500 -0.226 0.000 2.120 96 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 96 R C 2.258 178.515 176.300 -0.072 0.000 1.123 96 R CA 1.398 57.354 56.100 -0.240 0.000 0.975 96 R CB -0.254 29.759 30.300 -0.478 0.000 0.866 96 R HN 0.209 nan 8.270 nan 0.000 0.446 97 A N 0.809 123.552 122.820 -0.128 0.000 1.968 97 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 97 A C 2.288 179.792 177.584 -0.133 0.000 1.169 97 A CA 1.380 53.380 52.037 -0.063 0.000 0.638 97 A CB -0.412 18.613 19.000 0.042 0.000 0.812 97 A HN 0.379 nan 8.150 nan 0.000 0.446 98 A N -0.441 122.192 122.820 -0.311 0.000 1.930 98 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 98 A C 2.088 179.558 177.584 -0.189 0.000 1.175 98 A CA 1.644 53.406 52.037 -0.458 0.000 0.627 98 A CB -0.541 17.709 19.000 -1.250 0.000 0.815 98 A HN 0.594 nan 8.150 nan 0.000 0.443 99 L N -0.006 121.233 121.223 0.026 0.000 2.093 99 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 99 L C 2.196 179.143 176.870 0.128 0.000 1.085 99 L CA 1.560 56.536 54.840 0.227 0.000 0.755 99 L CB -0.383 41.860 42.059 0.305 0.000 0.904 99 L HN 0.440 nan 8.230 nan 0.000 0.435 100 I N -0.336 120.302 120.570 0.113 0.000 2.226 100 I HA -0.314 3.854 4.170 -0.002 0.000 0.245 100 I C 2.362 178.527 176.117 0.079 0.000 1.100 100 I CA 1.425 62.777 61.300 0.086 0.000 1.374 100 I CB -0.630 37.405 38.000 0.059 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.399 120.120 118.700 0.034 0.000 2.069 101 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 101 N C 1.932 177.524 175.510 0.136 0.000 1.031 101 N CA 1.831 54.915 53.050 0.056 0.000 0.852 101 N CB -0.143 38.358 38.487 0.024 0.000 1.018 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N -0.202 119.438 119.600 0.065 0.000 2.175 102 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 102 M C 2.062 178.350 176.300 -0.020 0.000 1.063 102 M CA 0.889 56.166 55.300 -0.037 0.000 1.119 102 M CB 0.063 32.541 32.600 -0.202 0.000 1.377 102 M HN -0.038 nan 8.290 nan 0.000 0.415 103 V N -0.287 119.643 119.914 0.027 0.000 2.427 103 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 103 V C 2.020 178.167 176.094 0.088 0.000 1.051 103 V CA 1.691 64.007 62.300 0.027 0.000 1.048 103 V CB -0.742 31.096 31.823 0.025 0.000 0.666 103 V HN 0.414 nan 8.190 nan 0.000 0.456 104 F N 0.637 120.586 119.950 -0.002 0.000 2.171 104 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 104 F C 2.513 178.343 175.800 0.050 0.000 1.090 104 F CA 2.275 60.294 58.000 0.031 0.000 1.293 104 F CB -0.121 38.913 39.000 0.056 0.000 1.013 104 F HN 0.139 nan 8.300 nan 0.000 0.486 105 Q N 0.123 120.117 119.800 0.323 0.000 2.049 105 Q HA -0.171 4.168 4.340 -0.002 0.000 0.198 105 Q C 1.979 178.045 176.000 0.110 0.000 0.971 105 Q CA 1.940 57.895 55.803 0.254 0.000 0.833 105 Q CB -0.072 28.848 28.738 0.304 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.480 117.148 119.600 0.046 0.000 2.306 106 M HA 0.399 4.878 4.480 -0.002 0.000 0.292 106 M C 0.382 176.678 176.300 -0.005 0.000 1.018 106 M CA 0.488 55.801 55.300 0.022 0.000 1.007 106 M CB 1.418 34.011 32.600 -0.010 0.000 1.510 106 M HN 0.093 nan 8.290 nan 0.000 0.537 107 G N 1.852 110.634 108.800 -0.029 0.000 2.731 107 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.686 107 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.686 107 G C -0.153 174.731 174.900 -0.026 0.000 1.395 107 G CA 0.069 45.146 45.100 -0.038 0.000 0.870 107 G HN 0.580 nan 8.290 nan 0.000 0.591 108 E N -0.107 120.077 120.200 -0.027 0.000 2.097 108 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 108 E C 2.756 179.352 176.600 -0.006 0.000 1.000 108 E CA 2.120 58.508 56.400 -0.021 0.000 0.804 108 E CB -0.104 29.582 29.700 -0.023 0.000 0.740 108 E HN 0.657 nan 8.360 nan 0.000 0.454 109 T N -0.328 114.225 114.554 -0.002 0.000 2.708 109 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 109 T C 1.828 176.552 174.700 0.040 0.000 1.037 109 T CA 1.184 63.292 62.100 0.013 0.000 1.146 109 T CB -0.703 68.169 68.868 0.007 0.000 0.865 109 T HN 0.380 nan 8.240 nan 0.000 0.435 110 G N 1.325 110.151 108.800 0.043 0.000 2.491 110 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 110 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 110 G C 1.715 176.706 174.900 0.152 0.000 1.180 110 G CA 1.161 46.319 45.100 0.097 0.000 0.774 110 G HN 0.446 nan 8.290 nan 0.000 0.562 111 V N 1.652 121.582 119.914 0.026 0.000 2.343 111 V HA -0.105 4.014 4.120 -0.002 0.000 0.247 111 V C 3.315 179.460 176.094 0.084 0.000 1.051 111 V CA 1.864 64.136 62.300 -0.047 0.000 1.036 111 V CB -0.983 30.751 31.823 -0.148 0.000 0.654 111 V HN 0.479 nan 8.190 nan 0.000 0.451 112 A N 0.739 123.596 122.820 0.061 0.000 2.131 112 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 112 A C 2.290 179.930 177.584 0.093 0.000 1.158 112 A CA 1.682 53.755 52.037 0.060 0.000 0.665 112 A CB -0.981 18.037 19.000 0.029 0.000 0.795 112 A HN 0.568 nan 8.150 nan 0.000 0.460 113 G N -1.730 107.153 108.800 0.140 0.000 2.534 113 G HA2 0.009 3.968 3.960 -0.002 0.000 0.217 113 G HA3 0.009 3.968 3.960 -0.002 0.000 0.217 113 G C 0.605 175.556 174.900 0.084 0.000 1.128 113 G CA 0.086 45.244 45.100 0.097 0.000 0.784 113 G HN 0.479 nan 8.290 nan 0.000 0.542 114 F N 2.100 122.024 119.950 -0.043 0.000 2.783 114 F HA 0.175 4.700 4.527 -0.003 0.000 0.338 114 F C 2.037 177.811 175.800 -0.044 0.000 1.178 114 F CA -0.452 57.520 58.000 -0.046 0.000 1.343 114 F CB -0.118 38.835 39.000 -0.079 0.000 1.496 114 F HN -0.056 nan 8.300 nan 0.000 0.583 115 T N -0.246 114.355 114.554 0.079 0.000 2.597 115 T HA -0.278 4.071 4.350 -0.002 0.000 0.267 115 T C 2.019 176.736 174.700 0.029 0.000 1.053 115 T CA 1.857 63.980 62.100 0.040 0.000 1.165 115 T CB -0.130 68.742 68.868 0.006 0.000 0.863 115 T HN 0.393 nan 8.240 nan 0.000 0.427 116 N N 0.909 119.619 118.700 0.016 0.000 2.084 116 N HA -0.046 4.692 4.740 -0.002 0.000 0.190 116 N C 2.234 177.753 175.510 0.015 0.000 1.030 116 N CA 1.175 54.228 53.050 0.006 0.000 0.849 116 N CB -0.612 37.871 38.487 -0.007 0.000 1.012 116 N HN 0.278 nan 8.380 nan 0.000 0.423 117 S N 1.324 117.058 115.700 0.056 0.000 2.368 117 S HA 0.031 4.500 4.470 -0.002 0.000 0.225 117 S C 2.173 176.760 174.600 -0.022 0.000 1.030 117 S CA 0.566 58.789 58.200 0.038 0.000 0.999 117 S CB -0.246 63.027 63.200 0.121 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 1.106 122.331 121.223 0.003 0.000 2.042 118 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 118 L C 2.747 179.598 176.870 -0.031 0.000 1.076 118 L CA 1.421 56.245 54.840 -0.026 0.000 0.749 118 L CB -0.499 41.565 42.059 0.007 0.000 0.893 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.278 120.764 120.500 -0.023 0.000 2.081 119 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 119 R C 2.284 178.545 176.300 -0.064 0.000 1.131 119 R CA 1.475 57.554 56.100 -0.035 0.000 0.960 119 R CB -0.135 30.148 30.300 -0.028 0.000 0.856 119 R HN 0.298 nan 8.270 nan 0.000 0.436 120 M N 0.334 119.893 119.600 -0.067 0.000 2.229 120 M HA -0.116 4.363 4.480 -0.002 0.000 0.264 120 M C 2.122 178.334 176.300 -0.146 0.000 1.063 120 M CA 1.318 56.557 55.300 -0.101 0.000 1.114 120 M CB 0.013 32.571 32.600 -0.070 0.000 1.387 120 M HN 0.180 nan 8.290 nan 0.000 0.420 121 L N -0.529 120.638 121.223 -0.094 0.000 2.056 121 L HA -0.222 4.117 4.340 -0.002 0.000 0.207 121 L C 2.566 179.385 176.870 -0.085 0.000 1.078 121 L CA 1.350 56.164 54.840 -0.043 0.000 0.749 121 L CB -0.608 41.438 42.059 -0.021 0.000 0.901 121 L HN 0.358 nan 8.230 nan 0.000 0.433 122 Q N -0.122 119.641 119.800 -0.061 0.000 2.181 122 Q HA -0.253 4.086 4.340 -0.002 0.000 0.205 122 Q C 2.084 178.011 176.000 -0.122 0.000 0.980 122 Q CA 1.466 57.240 55.803 -0.047 0.000 0.862 122 Q CB 0.076 28.797 28.738 -0.029 0.000 0.905 122 Q HN 0.518 nan 8.270 nan 0.000 0.429 123 Q N -0.235 119.456 119.800 -0.183 0.000 2.432 123 Q HA -0.026 4.313 4.340 -0.002 0.000 0.205 123 Q C -0.307 175.461 176.000 -0.386 0.000 0.945 123 Q CA 0.513 56.183 55.803 -0.222 0.000 0.924 123 Q CB 0.415 29.046 28.738 -0.179 0.000 1.016 123 Q HN 0.263 nan 8.270 nan 0.000 0.503 124 K N -0.002 119.993 120.400 -0.676 0.000 3.192 124 K HA -0.181 4.138 4.320 -0.002 0.000 0.278 124 K C -0.661 175.111 176.600 -1.380 0.000 1.164 124 K CA 0.470 55.874 56.287 -1.470 0.000 0.816 124 K CB -1.388 30.532 32.500 -0.967 0.000 1.256 124 K HN 0.200 nan 8.250 nan 0.000 0.497 125 R N 0.543 120.567 120.500 -0.792 0.000 2.825 125 R HA 0.106 4.445 4.340 -0.002 0.000 0.261 125 R C 0.721 176.869 176.300 -0.254 0.000 1.341 125 R CA -0.321 55.511 56.100 -0.446 0.000 1.353 125 R CB -0.166 29.989 30.300 -0.242 0.000 1.191 125 R HN 0.277 nan 8.270 nan 0.000 0.590 126 W N 0.958 122.259 121.300 0.001 0.000 2.333 126 W HA -0.178 4.482 4.660 -0.000 0.000 0.316 126 W C 1.158 177.690 176.519 0.023 0.000 1.215 126 W CA 0.404 57.759 57.345 0.016 0.000 1.278 126 W CB -0.055 29.424 29.460 0.032 0.000 1.154 126 W HN 0.384 nan 8.180 nan 0.000 0.486 127 D N 0.240 120.770 120.400 0.217 0.000 2.144 127 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 127 D C 1.772 178.123 176.300 0.085 0.000 0.978 127 D CA 1.412 55.493 54.000 0.135 0.000 0.833 127 D CB -0.549 40.309 40.800 0.097 0.000 0.961 127 D HN 0.310 nan 8.370 nan 0.000 0.470 128 E N 0.635 120.864 120.200 0.049 0.000 2.072 128 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 128 E C 2.100 178.720 176.600 0.034 0.000 0.985 128 E CA 0.993 57.405 56.400 0.021 0.000 0.801 128 E CB -0.092 29.598 29.700 -0.016 0.000 0.750 128 E HN 0.224 nan 8.360 nan 0.000 0.452 129 A N 1.543 124.392 122.820 0.048 0.000 1.933 129 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 129 A C 2.387 180.022 177.584 0.086 0.000 1.175 129 A CA 1.539 53.604 52.037 0.047 0.000 0.628 129 A CB -0.535 18.494 19.000 0.047 0.000 0.814 129 A HN 0.283 nan 8.150 nan 0.000 0.444 130 A N -0.711 122.183 122.820 0.124 0.000 1.969 130 A HA 0.057 4.376 4.320 -0.002 0.000 0.218 130 A C 2.192 179.828 177.584 0.086 0.000 1.169 130 A CA 1.668 53.792 52.037 0.144 0.000 0.635 130 A CB -0.668 18.426 19.000 0.156 0.000 0.810 130 A HN 0.341 nan 8.150 nan 0.000 0.445 131 V N 0.777 120.723 119.914 0.053 0.000 2.379 131 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 131 V C 2.473 178.571 176.094 0.007 0.000 1.044 131 V CA 1.926 64.232 62.300 0.010 0.000 1.036 131 V CB -0.826 31.000 31.823 0.005 0.000 0.664 131 V HN 0.724 nan 8.190 nan 0.000 0.453 132 N N 0.342 119.063 118.700 0.035 0.000 2.104 132 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 132 N C 1.892 177.473 175.510 0.118 0.000 1.024 132 N CA 1.507 54.586 53.050 0.048 0.000 0.853 132 N CB -0.099 38.416 38.487 0.046 0.000 1.008 132 N HN 0.410 nan 8.380 nan 0.000 0.424 133 L N 0.740 122.077 121.223 0.189 0.000 2.131 133 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 133 L C 2.452 179.542 176.870 0.366 0.000 1.092 133 L CA 1.081 56.154 54.840 0.390 0.000 0.759 133 L CB -0.317 41.999 42.059 0.429 0.000 0.903 133 L HN 0.183 nan 8.230 nan 0.000 0.435 134 A N -0.375 122.481 122.820 0.060 0.000 2.119 134 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 134 A C 1.212 178.634 177.584 -0.270 0.000 1.153 134 A CA 0.599 52.410 52.037 -0.377 0.000 0.692 134 A CB -0.245 18.295 19.000 -0.766 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.922 122.287 120.400 -0.058 0.000 2.278 135 K HA 0.270 4.589 4.320 -0.002 0.000 0.237 135 K C -0.633 176.005 176.600 0.063 0.000 1.229 135 K CA 0.290 56.568 56.287 -0.016 0.000 1.155 135 K CB -0.182 32.304 32.500 -0.024 0.000 1.590 135 K HN 0.472 nan 8.250 nan 0.000 0.290 136 S N -0.859 114.938 115.700 0.162 0.000 2.547 136 S HA 0.264 4.732 4.470 -0.002 0.000 0.270 136 S C 0.469 175.237 174.600 0.281 0.000 1.150 136 S CA -1.221 57.108 58.200 0.216 0.000 0.850 136 S CB 1.822 65.302 63.200 0.467 0.000 1.118 136 S HN 0.520 nan 8.310 nan 0.000 0.461 137 R N -0.027 120.610 120.500 0.228 0.000 2.091 137 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 137 R C 1.878 178.366 176.300 0.315 0.000 1.136 137 R CA 2.142 58.377 56.100 0.224 0.000 0.959 137 R CB -0.494 29.913 30.300 0.179 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.437 138 W N 0.679 122.119 121.300 0.233 0.000 2.302 138 W HA -0.333 4.327 4.660 -0.000 0.000 0.320 138 W C 1.884 178.539 176.519 0.227 0.000 1.241 138 W CA 2.081 59.576 57.345 0.251 0.000 1.264 138 W CB -0.981 28.708 29.460 0.382 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.451 121.767 120.300 0.028 0.000 2.181 139 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 139 Y C 2.203 178.010 175.900 -0.155 0.000 1.146 139 Y CA 2.717 60.646 58.100 -0.285 0.000 1.164 139 Y CB -1.014 37.412 38.460 -0.055 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 N N -0.643 118.143 118.700 0.143 0.000 2.309 140 N HA -0.166 4.573 4.740 -0.002 0.000 0.182 140 N C 1.593 177.064 175.510 -0.064 0.000 1.018 140 N CA 1.213 54.287 53.050 0.039 0.000 0.876 140 N CB -0.011 38.553 38.487 0.129 0.000 0.972 140 N HN 0.379 nan 8.380 nan 0.000 0.434 141 Q N -0.659 119.117 119.800 -0.040 0.000 2.204 141 Q HA 0.066 4.405 4.340 -0.002 0.000 0.198 141 Q C 0.456 176.393 176.000 -0.105 0.000 0.946 141 Q CA 1.002 56.780 55.803 -0.041 0.000 0.859 141 Q CB 0.179 28.937 28.738 0.033 0.000 0.946 141 Q HN 0.400 nan 8.270 nan 0.000 0.474 142 T N -1.755 112.681 114.554 -0.196 0.000 3.504 142 T HA 0.280 4.629 4.350 -0.002 0.000 0.286 142 T C -2.309 172.143 174.700 -0.413 0.000 1.530 142 T CA -1.513 60.453 62.100 -0.225 0.000 1.652 142 T CB 1.284 70.078 68.868 -0.122 0.000 0.895 142 T HN -0.111 nan 8.240 nan 0.000 0.674 143 P HA -0.104 nan 4.420 nan 0.000 0.215 143 P C 1.261 178.275 177.300 -0.477 0.000 1.153 143 P CA 1.135 63.823 63.100 -0.687 0.000 0.853 143 P CB 0.219 31.561 31.700 -0.596 0.000 0.788 144 N N -0.398 118.123 118.700 -0.298 0.000 2.171 144 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 144 N C 2.021 177.413 175.510 -0.198 0.000 1.021 144 N CA 0.805 53.725 53.050 -0.216 0.000 0.854 144 N CB -0.622 37.774 38.487 -0.152 0.000 0.994 144 N HN 0.169 nan 8.380 nan 0.000 0.426 145 R N 0.947 121.341 120.500 -0.177 0.000 2.066 145 R HA -0.005 4.334 4.340 -0.002 0.000 0.232 145 R C 2.054 178.279 176.300 -0.126 0.000 1.131 145 R CA 1.368 57.413 56.100 -0.091 0.000 0.955 145 R CB -0.208 30.089 30.300 -0.004 0.000 0.851 145 R HN 0.136 nan 8.270 nan 0.000 0.432 146 A N 1.318 123.898 122.820 -0.401 0.000 1.908 146 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 146 A C 1.999 179.453 177.584 -0.218 0.000 1.181 146 A CA 1.803 53.420 52.037 -0.700 0.000 0.627 146 A CB -0.403 17.803 19.000 -1.322 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.445 147 K N -0.754 119.547 120.400 -0.165 0.000 2.097 147 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 147 K C 2.318 178.913 176.600 -0.008 0.000 1.049 147 K CA 1.359 57.638 56.287 -0.013 0.000 0.933 147 K CB -0.199 32.271 32.500 -0.049 0.000 0.717 147 K HN 0.404 nan 8.250 nan 0.000 0.442 148 R N 0.165 120.618 120.500 -0.078 0.000 2.083 148 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 148 R C 2.293 178.632 176.300 0.066 0.000 1.137 148 R CA 1.640 57.667 56.100 -0.122 0.000 0.951 148 R CB -0.270 29.801 30.300 -0.381 0.000 0.851 148 R HN 0.127 nan 8.270 nan 0.000 0.434 149 M N 0.410 120.110 119.600 0.166 0.000 2.099 149 M HA -0.092 4.387 4.480 -0.002 0.000 0.262 149 M C 2.018 178.435 176.300 0.194 0.000 1.067 149 M CA 1.552 56.972 55.300 0.199 0.000 1.124 149 M CB -0.127 32.749 32.600 0.459 0.000 1.353 149 M HN 0.073 nan 8.290 nan 0.000 0.410 150 I N -1.105 119.661 120.570 0.327 0.000 2.264 150 I HA -0.342 3.827 4.170 -0.002 0.000 0.248 150 I C 1.946 178.200 176.117 0.229 0.000 1.111 150 I CA 1.446 62.970 61.300 0.373 0.000 1.382 150 I CB -0.576 37.606 38.000 0.304 0.000 1.060 150 I HN 0.293 nan 8.210 nan 0.000 0.418 151 T N -0.130 114.497 114.554 0.122 0.000 2.821 151 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 151 T C 1.869 176.575 174.700 0.009 0.000 1.046 151 T CA 1.906 64.042 62.100 0.060 0.000 1.139 151 T CB -0.231 68.652 68.868 0.026 0.000 0.871 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.436 115.978 114.554 -0.020 0.000 2.708 152 T HA -0.007 4.342 4.350 -0.002 0.000 0.266 152 T C 1.606 176.163 174.700 -0.239 0.000 1.037 152 T CA 1.091 63.088 62.100 -0.172 0.000 1.146 152 T CB -0.550 68.186 68.868 -0.220 0.000 0.865 152 T HN 0.387 nan 8.240 nan 0.000 0.435 153 F N 0.927 120.820 119.950 -0.096 0.000 2.186 153 F HA -0.009 4.518 4.527 -0.001 0.000 0.299 153 F C 2.841 178.500 175.800 -0.235 0.000 1.090 153 F CA 0.715 58.623 58.000 -0.153 0.000 1.307 153 F CB -0.090 38.926 39.000 0.027 0.000 1.019 153 F HN -0.042 nan 8.300 nan 0.000 0.489 154 R N 0.097 120.670 120.500 0.122 0.000 2.073 154 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 154 R C 2.202 178.427 176.300 -0.125 0.000 1.134 154 R CA 2.110 58.251 56.100 0.068 0.000 0.952 154 R CB -0.439 29.927 30.300 0.109 0.000 0.850 154 R HN 0.354 nan 8.270 nan 0.000 0.433 155 T N -4.689 109.767 114.554 -0.164 0.000 3.040 155 T HA 0.178 4.527 4.350 -0.002 0.000 0.252 155 T C 1.300 175.816 174.700 -0.307 0.000 1.064 155 T CA 0.566 62.551 62.100 -0.190 0.000 1.110 155 T CB 0.672 69.474 68.868 -0.109 0.000 0.921 155 T HN 0.383 nan 8.240 nan 0.000 0.480 156 G N 1.824 110.384 108.800 -0.401 0.000 2.160 156 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.251 156 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.251 156 G C 0.236 174.903 174.900 -0.388 0.000 1.008 156 G CA 0.815 45.649 45.100 -0.444 0.000 0.724 156 G HN 1.250 nan 8.290 nan 0.000 0.514 157 T N -4.840 109.510 114.554 -0.339 0.000 2.831 157 T HA 0.590 4.939 4.350 -0.002 0.000 0.287 157 T C 0.381 174.898 174.700 -0.305 0.000 1.070 157 T CA -0.471 61.453 62.100 -0.293 0.000 1.010 157 T CB 1.263 70.073 68.868 -0.098 0.000 1.264 157 T HN 0.289 nan 8.240 nan 0.000 0.532 158 W N 0.301 121.597 121.300 -0.007 0.000 3.330 158 W HA 0.233 4.893 4.660 -0.001 0.000 0.348 158 W C 0.811 177.385 176.519 0.091 0.000 1.205 158 W CA -0.601 56.775 57.345 0.050 0.000 1.841 158 W CB 0.102 29.573 29.460 0.017 0.000 1.084 158 W HN 0.717 nan 8.180 nan 0.000 0.665 159 D N 0.870 121.390 120.400 0.200 0.000 2.190 159 D HA -0.226 4.413 4.640 -0.002 0.000 0.200 159 D C 2.209 178.578 176.300 0.115 0.000 0.992 159 D CA 1.670 55.752 54.000 0.137 0.000 0.854 159 D CB -0.615 40.224 40.800 0.066 0.000 0.936 159 D HN 0.203 nan 8.370 nan 0.000 0.462 160 A N -0.499 122.385 122.820 0.105 0.000 2.121 160 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 160 A C 1.374 178.873 177.584 -0.141 0.000 1.154 160 A CA 0.849 52.858 52.037 -0.046 0.000 0.679 160 A CB -0.587 18.332 19.000 -0.135 0.000 0.795 160 A HN 0.299 nan 8.150 nan 0.000 0.458 161 Y N -0.353 120.011 120.300 0.106 0.000 2.467 161 Y HA 0.225 4.774 4.550 -0.002 0.000 0.250 161 Y C 0.925 176.849 175.900 0.041 0.000 1.155 161 Y CA -0.039 58.110 58.100 0.081 0.000 1.249 161 Y CB 0.360 38.894 38.460 0.124 0.000 1.146 161 Y HN 0.151 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.084 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543