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 1mtb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 Q N 1.180 120.990 119.800 0.016 0.000 2.357 2 Q HA 0.615 5.109 4.340 0.258 0.000 0.266 2 Q C -1.217 174.798 176.000 0.025 0.000 1.021 2 Q CA -0.484 55.331 55.803 0.020 0.000 0.784 2 Q CB 0.674 29.430 28.738 0.030 0.000 1.243 2 Q HN 0.389 nan 8.270 nan 0.000 0.465 3 I N 3.909 124.487 120.570 0.013 0.000 2.336 3 I HA 0.272 4.597 4.170 0.258 0.000 0.292 3 I C 0.611 176.733 176.117 0.010 0.000 0.991 3 I CA -0.634 60.674 61.300 0.015 0.000 1.227 3 I CB 1.642 39.640 38.000 -0.004 0.000 1.366 3 I HN 0.637 nan 8.210 nan 0.000 0.466 4 T N 3.723 118.301 114.554 0.039 0.000 2.874 4 T HA 0.504 5.009 4.350 0.258 0.000 0.281 4 T C 0.358 175.003 174.700 -0.092 0.000 0.994 4 T CA -0.710 61.396 62.100 0.010 0.000 1.015 4 T CB 1.375 70.370 68.868 0.210 0.000 1.028 4 T HN 0.466 nan 8.240 nan 0.000 0.523 5 L N 0.135 121.163 121.223 -0.324 0.000 3.017 5 L HA 0.337 4.832 4.340 0.258 0.000 0.255 5 L C 0.801 177.441 176.870 -0.382 0.000 1.247 5 L CA -0.587 54.062 54.840 -0.318 0.000 1.038 5 L CB -0.347 41.521 42.059 -0.317 0.000 1.380 5 L HN 0.761 nan 8.230 nan 0.000 0.548 6 W N 0.697 121.989 121.300 -0.013 0.000 2.519 6 W HA 0.027 4.843 4.660 0.259 0.000 0.266 6 W C 1.464 177.975 176.519 -0.013 0.000 1.253 6 W CA 0.598 57.935 57.345 -0.012 0.000 1.274 6 W CB 0.052 29.507 29.460 -0.009 0.000 1.114 6 W HN 0.285 nan 8.180 nan 0.000 0.596 7 Q N 0.617 120.498 119.800 0.135 0.000 2.451 7 Q HA 0.482 4.976 4.340 0.258 0.000 0.281 7 Q C -0.264 175.748 176.000 0.021 0.000 1.099 7 Q CA -1.137 54.714 55.803 0.079 0.000 0.806 7 Q CB 0.740 29.532 28.738 0.090 0.000 1.419 7 Q HN 0.129 nan 8.270 nan 0.000 0.427 8 R N 2.496 123.001 120.500 0.009 0.000 2.494 8 R HA 0.062 4.557 4.340 0.258 0.000 0.291 8 R C -1.880 174.414 176.300 -0.009 0.000 0.953 8 R CA -0.739 55.355 56.100 -0.010 0.000 1.098 8 R CB 0.286 30.581 30.300 -0.008 0.000 0.911 8 R HN 0.548 nan 8.270 nan 0.000 0.407 9 P HA 0.038 nan 4.420 nan 0.000 0.256 9 P C -0.534 176.756 177.300 -0.016 0.000 1.688 9 P CA 0.366 63.454 63.100 -0.020 0.000 1.162 9 P CB 0.162 31.841 31.700 -0.035 0.000 1.870 10 L N 3.596 124.815 121.223 -0.008 0.000 2.343 10 L HA 0.592 5.087 4.340 0.258 0.000 0.275 10 L C 0.773 177.640 176.870 -0.005 0.000 1.056 10 L CA -0.903 53.933 54.840 -0.007 0.000 0.804 10 L CB 1.878 43.934 42.059 -0.004 0.000 1.203 10 L HN 0.144 nan 8.230 nan 0.000 0.440 11 V N -1.074 118.836 119.914 -0.007 0.000 3.159 11 V HA 0.569 4.844 4.120 0.258 0.000 0.308 11 V C -0.409 175.684 176.094 -0.002 0.000 1.190 11 V CA -0.648 61.650 62.300 -0.003 0.000 1.037 11 V CB 1.924 33.742 31.823 -0.008 0.000 1.060 11 V HN 0.648 nan 8.190 nan 0.000 0.437 12 T N 3.708 118.264 114.554 0.003 0.000 2.799 12 T HA 0.738 5.242 4.350 0.258 0.000 0.286 12 T C -0.133 174.570 174.700 0.005 0.000 0.973 12 T CA -0.059 62.043 62.100 0.003 0.000 1.035 12 T CB 0.630 69.501 68.868 0.005 0.000 0.932 12 T HN 0.948 nan 8.240 nan 0.000 0.469 13 I N 0.629 121.199 120.570 -0.001 0.000 2.846 13 I HA 0.812 5.137 4.170 0.258 0.000 0.307 13 I C -0.529 175.585 176.117 -0.004 0.000 1.053 13 I CA -1.459 59.841 61.300 0.000 0.000 1.050 13 I CB 2.219 40.215 38.000 -0.006 0.000 1.239 13 I HN 0.405 nan 8.210 nan 0.000 0.439 14 R N 4.735 125.233 120.500 -0.003 0.000 2.480 14 R HA 0.805 5.300 4.340 0.258 0.000 0.306 14 R C -1.736 174.557 176.300 -0.013 0.000 0.958 14 R CA -0.659 55.437 56.100 -0.007 0.000 0.861 14 R CB 1.829 32.128 30.300 -0.002 0.000 1.171 14 R HN 0.916 nan 8.270 nan 0.000 0.445 15 I N 2.936 123.492 120.570 -0.023 0.000 2.743 15 I HA 0.358 4.682 4.170 0.258 0.000 0.292 15 I C 0.417 176.508 176.117 -0.044 0.000 1.343 15 I CA 0.228 61.508 61.300 -0.034 0.000 1.038 15 I CB 2.066 40.039 38.000 -0.045 0.000 1.311 15 I HN 0.857 nan 8.210 nan 0.000 0.426 16 G N 4.164 112.938 108.800 -0.043 0.000 2.196 16 G HA2 -0.168 3.946 3.960 0.258 0.000 0.268 16 G HA3 -0.168 3.946 3.960 0.258 0.000 0.268 16 G C 1.132 176.014 174.900 -0.030 0.000 0.975 16 G CA 0.827 45.900 45.100 -0.045 0.000 0.648 16 G HN 2.163 nan 8.290 nan 0.000 0.538 17 G N -3.447 105.339 108.800 -0.023 0.000 2.238 17 G HA2 0.379 4.493 3.960 0.258 0.000 0.217 17 G HA3 0.379 4.493 3.960 0.258 0.000 0.217 17 G C 0.499 175.389 174.900 -0.017 0.000 0.996 17 G CA 1.387 46.478 45.100 -0.016 0.000 0.632 17 G HN 2.150 nan 8.290 nan 0.000 0.503 18 Q N 0.055 119.842 119.800 -0.023 0.000 2.195 18 Q HA 0.907 5.402 4.340 0.258 0.000 0.250 18 Q C -0.125 175.863 176.000 -0.020 0.000 0.988 18 Q CA -0.273 55.517 55.803 -0.022 0.000 0.911 18 Q CB 0.954 29.675 28.738 -0.028 0.000 1.258 18 Q HN 0.876 nan 8.270 nan 0.000 0.475 19 L N 1.154 122.367 121.223 -0.017 0.000 2.346 19 L HA 0.675 5.170 4.340 0.258 0.000 0.276 19 L C -0.372 176.488 176.870 -0.017 0.000 1.006 19 L CA -1.017 53.814 54.840 -0.014 0.000 0.817 19 L CB 1.935 43.989 42.059 -0.009 0.000 1.272 19 L HN 0.650 nan 8.230 nan 0.000 0.421 20 K N 1.980 122.370 120.400 -0.017 0.000 2.482 20 K HA 0.441 4.915 4.320 0.258 0.000 0.257 20 K C -1.275 175.316 176.600 -0.015 0.000 0.969 20 K CA -0.836 55.440 56.287 -0.019 0.000 0.842 20 K CB 3.013 35.497 32.500 -0.027 0.000 1.359 20 K HN 0.484 nan 8.250 nan 0.000 0.441 21 E N 0.540 120.731 120.200 -0.015 0.000 2.216 21 E HA 0.558 5.063 4.350 0.258 0.000 0.279 21 E C -1.331 175.260 176.600 -0.015 0.000 0.997 21 E CA -0.483 55.909 56.400 -0.012 0.000 0.817 21 E CB 1.396 31.090 29.700 -0.010 0.000 1.096 21 E HN 0.622 nan 8.360 nan 0.000 0.393 22 A N 3.580 126.391 122.820 -0.014 0.000 2.539 22 A HA 0.514 4.989 4.320 0.258 0.000 0.296 22 A C -1.801 175.772 177.584 -0.018 0.000 1.073 22 A CA -0.744 51.282 52.037 -0.018 0.000 0.700 22 A CB 1.223 20.212 19.000 -0.019 0.000 1.296 22 A HN 0.530 nan 8.150 nan 0.000 0.405 23 L N 1.890 123.100 121.223 -0.021 0.000 2.265 23 L HA 0.466 4.960 4.340 0.258 0.000 0.288 23 L C -0.498 176.356 176.870 -0.027 0.000 1.058 23 L CA -0.244 54.582 54.840 -0.023 0.000 0.809 23 L CB 0.651 42.695 42.059 -0.025 0.000 1.179 23 L HN 0.609 nan 8.230 nan 0.000 0.429 24 L N 5.182 126.388 121.223 -0.028 0.000 2.433 24 L HA 0.212 4.706 4.340 0.258 0.000 0.275 24 L C -0.071 176.778 176.870 -0.035 0.000 1.128 24 L CA -0.005 54.816 54.840 -0.032 0.000 0.875 24 L CB 0.018 42.056 42.059 -0.035 0.000 1.171 24 L HN 0.643 nan 8.230 nan 0.000 0.463 25 N N 1.306 119.986 118.700 -0.033 0.000 2.524 25 N HA 0.149 5.044 4.740 0.258 0.000 0.261 25 N C 0.761 176.250 175.510 -0.034 0.000 0.998 25 N CA -0.425 52.604 53.050 -0.036 0.000 0.915 25 N CB 1.432 39.897 38.487 -0.036 0.000 1.187 25 N HN 0.541 nan 8.380 nan 0.000 0.507 26 T N -0.777 113.755 114.554 -0.037 0.000 3.055 26 T HA 0.071 4.575 4.350 0.258 0.000 0.265 26 T C 1.566 176.247 174.700 -0.031 0.000 1.111 26 T CA 0.769 62.850 62.100 -0.031 0.000 1.118 26 T CB -0.124 68.725 68.868 -0.032 0.000 0.909 26 T HN 0.388 nan 8.240 nan 0.000 0.501 27 G N 0.721 109.498 108.800 -0.038 0.000 2.985 27 G HA2 0.506 4.620 3.960 0.258 0.000 0.209 27 G HA3 0.506 4.620 3.960 0.258 0.000 0.209 27 G C 0.431 175.309 174.900 -0.037 0.000 1.165 27 G CA 0.063 45.140 45.100 -0.038 0.000 0.776 27 G HN 0.821 nan 8.290 nan 0.000 0.541 28 A N 0.113 122.913 122.820 -0.035 0.000 2.317 28 A HA 0.572 5.047 4.320 0.258 0.000 0.327 28 A C 0.556 178.124 177.584 -0.026 0.000 1.178 28 A CA -0.528 51.489 52.037 -0.035 0.000 0.817 28 A CB 1.086 20.065 19.000 -0.035 0.000 1.189 28 A HN 0.043 nan 8.150 nan 0.000 0.489 29 D N 0.621 121.007 120.400 -0.025 0.000 2.183 29 D HA -0.012 4.783 4.640 0.258 0.000 0.205 29 D C -0.105 176.189 176.300 -0.010 0.000 0.962 29 D CA 1.197 55.187 54.000 -0.015 0.000 0.849 29 D CB 0.279 41.072 40.800 -0.013 0.000 0.978 29 D HN 0.617 nan 8.370 nan 0.000 0.488 30 D N 0.165 120.557 120.400 -0.014 0.000 2.440 30 D HA 0.260 5.055 4.640 0.258 0.000 0.258 30 D C -0.249 176.046 176.300 -0.009 0.000 1.092 30 D CA -0.113 53.884 54.000 -0.006 0.000 1.016 30 D CB 1.585 42.382 40.800 -0.004 0.000 1.141 30 D HN -0.243 nan 8.370 nan 0.000 0.552 31 T N 0.588 115.141 114.554 -0.001 0.000 2.772 31 T HA 0.423 4.927 4.350 0.258 0.000 0.288 31 T C -0.271 174.427 174.700 -0.002 0.000 0.994 31 T CA -0.547 61.550 62.100 -0.004 0.000 0.951 31 T CB 0.928 69.797 68.868 0.001 0.000 0.933 31 T HN 0.031 nan 8.240 nan 0.000 0.447 32 V N 5.594 125.501 119.914 -0.013 0.000 2.444 32 V HA 0.512 4.787 4.120 0.258 0.000 0.294 32 V C -0.278 175.802 176.094 -0.023 0.000 1.022 32 V CA -0.879 61.413 62.300 -0.014 0.000 0.850 32 V CB 1.408 33.219 31.823 -0.020 0.000 0.992 32 V HN 0.735 nan 8.190 nan 0.000 0.426 33 L N 3.673 124.880 121.223 -0.028 0.000 2.334 33 L HA 0.598 5.093 4.340 0.258 0.000 0.272 33 L C 0.695 177.539 176.870 -0.044 0.000 1.020 33 L CA -0.809 54.008 54.840 -0.040 0.000 0.812 33 L CB 1.756 43.782 42.059 -0.055 0.000 1.264 33 L HN 0.771 nan 8.230 nan 0.000 0.439 34 E N 0.441 120.614 120.200 -0.044 0.000 2.425 34 E HA 0.008 4.512 4.350 0.258 0.000 0.258 34 E C -0.620 175.946 176.600 -0.056 0.000 1.151 34 E CA -0.584 55.790 56.400 -0.044 0.000 0.958 34 E CB 0.499 30.177 29.700 -0.038 0.000 0.968 34 E HN 0.416 nan 8.360 nan 0.000 0.451 35 E N 1.335 121.502 120.200 -0.056 0.000 2.498 35 E HA 0.008 4.512 4.350 0.258 0.000 0.252 35 E C -0.263 176.294 176.600 -0.071 0.000 1.025 35 E CA 0.594 56.953 56.400 -0.069 0.000 0.938 35 E CB 0.147 29.810 29.700 -0.062 0.000 0.947 35 E HN 0.442 nan 8.360 nan 0.000 0.478 36 M N 1.442 120.986 119.600 -0.093 0.000 2.721 36 M HA 0.486 5.120 4.480 0.258 0.000 0.271 36 M C -1.369 174.862 176.300 -0.116 0.000 1.259 36 M CA -1.035 54.209 55.300 -0.093 0.000 0.835 36 M CB 1.762 34.304 32.600 -0.098 0.000 1.689 36 M HN 0.008 nan 8.290 nan 0.000 0.470 37 N N 1.014 119.659 118.700 -0.091 0.000 2.434 37 N HA 0.704 5.598 4.740 0.258 0.000 0.272 37 N C -1.602 173.831 175.510 -0.127 0.000 1.040 37 N CA -0.341 52.663 53.050 -0.077 0.000 0.956 37 N CB 1.510 39.985 38.487 -0.020 0.000 1.108 37 N HN 0.470 nan 8.380 nan 0.000 0.481 38 L N 2.986 124.093 121.223 -0.193 0.000 2.381 38 L HA 0.619 5.114 4.340 0.258 0.000 0.268 38 L C -2.028 174.835 176.870 -0.011 0.000 0.997 38 L CA -1.934 52.745 54.840 -0.269 0.000 0.818 38 L CB 2.199 43.790 42.059 -0.779 0.000 1.310 38 L HN 0.391 nan 8.230 nan 0.000 0.416 39 P HA 0.396 nan 4.420 nan 0.000 0.274 39 P C -0.224 177.219 177.300 0.238 0.000 1.237 39 P CA 0.146 63.324 63.100 0.130 0.000 0.793 39 P CB 1.273 33.015 31.700 0.070 0.000 0.977 40 G N -1.356 107.586 108.800 0.237 0.000 2.617 40 G HA2 0.344 4.459 3.960 0.258 0.000 0.686 40 G HA3 0.344 4.459 3.960 0.258 0.000 0.686 40 G C -0.498 174.545 174.900 0.239 0.000 1.214 40 G CA -0.322 44.920 45.100 0.236 0.000 0.796 40 G HN 0.659 nan 8.290 nan 0.000 0.654 41 K N 1.230 121.685 120.400 0.092 0.000 2.295 41 K HA 0.664 5.139 4.320 0.258 0.000 0.270 41 K C 0.512 177.054 176.600 -0.098 0.000 1.011 41 K CA 0.727 56.988 56.287 -0.043 0.000 0.953 41 K CB 0.557 33.000 32.500 -0.094 0.000 0.956 41 K HN 1.877 nan 8.250 nan 0.000 0.477 42 W N -1.529 119.592 121.300 -0.299 0.000 2.936 42 W HA 0.733 5.539 4.660 0.245 0.000 0.338 42 W C -0.442 175.915 176.519 -0.271 0.000 1.121 42 W CA -0.901 56.138 57.345 -0.509 0.000 1.209 42 W CB 0.494 29.362 29.460 -0.987 0.000 1.420 42 W HN 0.815 nan 8.180 nan 0.000 0.516 43 K N 2.303 122.743 120.400 0.066 0.000 2.259 43 K HA 0.692 5.166 4.320 0.258 0.000 0.252 43 K C -3.096 173.666 176.600 0.269 0.000 0.936 43 K CA -1.744 54.566 56.287 0.039 0.000 0.810 43 K CB 1.088 33.579 32.500 -0.014 0.000 1.143 43 K HN 0.322 nan 8.250 nan 0.000 0.427 44 P HA 0.406 nan 4.420 nan 0.000 0.276 44 P C -0.482 176.903 177.300 0.141 0.000 1.235 44 P CA -0.074 63.188 63.100 0.269 0.000 0.772 44 P CB 1.116 32.954 31.700 0.230 0.000 0.871 45 K N 2.259 122.731 120.400 0.121 0.000 2.466 45 K HA 0.864 5.339 4.320 0.258 0.000 0.260 45 K C -0.938 175.718 176.600 0.092 0.000 1.011 45 K CA -0.677 55.665 56.287 0.092 0.000 0.871 45 K CB 1.441 33.989 32.500 0.079 0.000 1.404 45 K HN 0.459 nan 8.250 nan 0.000 0.450 46 M N 1.726 121.390 119.600 0.106 0.000 2.393 46 M HA 0.638 5.272 4.480 0.258 0.000 0.299 46 M C -0.769 175.625 176.300 0.157 0.000 1.103 46 M CA -0.939 54.450 55.300 0.147 0.000 0.910 46 M CB 1.734 34.449 32.600 0.191 0.000 1.659 46 M HN 0.768 nan 8.290 nan 0.000 0.445 47 I N -0.859 119.766 120.570 0.090 0.000 2.785 47 I HA 1.003 5.327 4.170 0.258 0.000 0.302 47 I C -0.315 175.582 176.117 -0.367 0.000 1.069 47 I CA -0.893 60.370 61.300 -0.063 0.000 1.045 47 I CB 2.222 40.181 38.000 -0.069 0.000 1.236 47 I HN 0.678 nan 8.210 nan 0.000 0.429 48 G N 1.962 110.303 108.800 -0.765 0.000 2.416 48 G HA2 0.709 4.824 3.960 0.258 0.000 0.329 48 G HA3 0.709 4.824 3.960 0.258 0.000 0.329 48 G C -0.497 174.070 174.900 -0.554 0.000 1.173 48 G CA -0.522 43.810 45.100 -1.280 0.000 0.929 48 G HN 1.066 nan 8.290 nan 0.000 0.475 49 G N -0.002 108.565 108.800 -0.387 0.000 3.262 49 G HA2 0.423 4.538 3.960 0.258 0.000 0.229 49 G HA3 0.423 4.538 3.960 0.258 0.000 0.229 49 G C 0.801 175.613 174.900 -0.146 0.000 1.280 49 G CA -0.473 44.505 45.100 -0.203 0.000 0.951 49 G HN 0.620 nan 8.290 nan 0.000 0.589 50 I N 0.037 120.554 120.570 -0.087 0.000 2.353 50 I HA 0.068 4.392 4.170 0.258 0.000 0.248 50 I C 2.254 178.352 176.117 -0.033 0.000 1.119 50 I CA 1.517 62.785 61.300 -0.053 0.000 1.417 50 I CB 0.063 38.039 38.000 -0.040 0.000 1.078 50 I HN 0.487 nan 8.210 nan 0.000 0.421 51 G N 0.145 108.925 108.800 -0.033 0.000 2.985 51 G HA2 0.423 4.538 3.960 0.258 0.000 0.209 51 G HA3 0.423 4.538 3.960 0.258 0.000 0.209 51 G C 0.609 175.519 174.900 0.015 0.000 1.165 51 G CA 0.535 45.630 45.100 -0.008 0.000 0.776 51 G HN 0.678 nan 8.290 nan 0.000 0.541 52 G N -1.005 107.795 108.800 0.000 0.000 2.270 52 G HA2 0.180 4.294 3.960 0.258 0.000 0.268 52 G HA3 0.180 4.294 3.960 0.258 0.000 0.268 52 G C -1.214 173.689 174.900 0.005 0.000 1.312 52 G CA -1.096 44.059 45.100 0.092 0.000 1.050 52 G HN 0.116 nan 8.290 nan 0.000 0.474 53 F N 0.896 120.847 119.950 0.001 0.000 2.425 53 F HA 0.833 5.367 4.527 0.011 0.000 0.331 53 F C 1.043 176.844 175.800 0.002 0.000 1.085 53 F CA -0.338 57.663 58.000 0.002 0.000 1.028 53 F CB 1.735 40.738 39.000 0.004 0.000 1.177 53 F HN 0.642 nan 8.300 nan 0.000 0.487 54 I N -1.620 119.035 120.570 0.141 0.000 2.994 54 I HA 0.834 5.159 4.170 0.258 0.000 0.306 54 I C -0.840 175.329 176.117 0.086 0.000 1.195 54 I CA -1.252 60.100 61.300 0.086 0.000 1.001 54 I CB 1.637 39.654 38.000 0.027 0.000 1.244 54 I HN 0.493 nan 8.210 nan 0.000 0.437 55 K N 3.584 124.022 120.400 0.063 0.000 2.172 55 K HA 0.810 5.285 4.320 0.258 0.000 0.276 55 K C -0.555 176.060 176.600 0.026 0.000 1.013 55 K CA -0.047 56.274 56.287 0.057 0.000 0.913 55 K CB 1.095 33.627 32.500 0.054 0.000 1.055 55 K HN 1.058 nan 8.250 nan 0.000 0.461 56 V N -1.584 118.347 119.914 0.029 0.000 3.160 56 V HA 0.706 4.980 4.120 0.258 0.000 0.310 56 V C -0.506 175.582 176.094 -0.009 0.000 1.181 56 V CA -1.504 60.794 62.300 -0.002 0.000 1.047 56 V CB 2.020 33.851 31.823 0.013 0.000 1.068 56 V HN 0.829 nan 8.190 nan 0.000 0.441 57 R N 1.223 121.678 120.500 -0.075 0.000 2.346 57 R HA 0.548 5.042 4.340 0.258 0.000 0.311 57 R C -0.692 175.629 176.300 0.035 0.000 0.983 57 R CA -0.444 55.574 56.100 -0.137 0.000 0.880 57 R CB 1.839 31.826 30.300 -0.522 0.000 1.100 57 R HN 0.892 nan 8.270 nan 0.000 0.453 58 Q N 3.048 122.879 119.800 0.053 0.000 2.271 58 Q HA 0.276 4.770 4.340 0.258 0.000 0.258 58 Q C -1.576 174.401 176.000 -0.038 0.000 0.936 58 Q CA -0.579 55.269 55.803 0.075 0.000 0.909 58 Q CB 0.953 29.737 28.738 0.076 0.000 1.253 58 Q HN 0.516 nan 8.270 nan 0.000 0.440 59 Y N 2.217 122.575 120.300 0.097 0.000 2.350 59 Y HA 0.356 5.061 4.550 0.257 0.000 0.338 59 Y C -0.414 175.524 175.900 0.063 0.000 0.961 59 Y CA -0.923 57.234 58.100 0.097 0.000 1.100 59 Y CB 1.696 40.201 38.460 0.075 0.000 1.179 59 Y HN 0.598 nan 8.280 nan 0.000 0.454 60 D N 2.517 123.023 120.400 0.177 0.000 2.326 60 D HA 0.146 4.941 4.640 0.258 0.000 0.251 60 D C -0.231 176.132 176.300 0.105 0.000 1.023 60 D CA -0.341 53.727 54.000 0.114 0.000 0.966 60 D CB 1.087 41.930 40.800 0.072 0.000 1.156 60 D HN 0.484 nan 8.370 nan 0.000 0.494 61 Q N 0.069 119.914 119.800 0.074 0.000 2.416 61 Q HA -0.200 4.294 4.340 0.258 0.000 0.319 61 Q C -0.403 175.633 176.000 0.061 0.000 1.318 61 Q CA 0.786 56.623 55.803 0.058 0.000 0.915 61 Q CB -1.511 27.257 28.738 0.050 0.000 1.184 61 Q HN 0.505 nan 8.270 nan 0.000 0.444 62 I N 1.194 121.803 120.570 0.064 0.000 2.385 62 I HA 0.261 4.586 4.170 0.258 0.000 0.294 62 I C -1.973 174.160 176.117 0.026 0.000 0.988 62 I CA -2.237 59.090 61.300 0.046 0.000 1.265 62 I CB 1.609 39.633 38.000 0.040 0.000 1.388 62 I HN -0.149 nan 8.210 nan 0.000 0.480 63 P HA 0.273 nan 4.420 nan 0.000 0.280 63 P C -1.135 176.168 177.300 0.005 0.000 1.244 63 P CA -0.208 62.900 63.100 0.013 0.000 0.784 63 P CB 1.121 32.827 31.700 0.011 0.000 0.913 64 V N 2.299 122.219 119.914 0.009 0.000 2.841 64 V HA 0.391 4.666 4.120 0.258 0.000 0.310 64 V C -0.322 175.782 176.094 0.017 0.000 1.090 64 V CA -0.650 61.653 62.300 0.006 0.000 0.930 64 V CB 2.280 34.104 31.823 0.003 0.000 1.014 64 V HN 0.467 nan 8.190 nan 0.000 0.425 65 E N 3.334 123.544 120.200 0.016 0.000 2.155 65 E HA 0.615 5.120 4.350 0.258 0.000 0.264 65 E C -1.441 175.181 176.600 0.036 0.000 0.886 65 E CA -0.536 55.883 56.400 0.031 0.000 0.752 65 E CB 1.399 31.111 29.700 0.022 0.000 1.133 65 E HN 0.650 nan 8.360 nan 0.000 0.414 66 I N 4.433 125.038 120.570 0.059 0.000 2.359 66 I HA 0.191 4.515 4.170 0.258 0.000 0.284 66 I C -0.152 176.017 176.117 0.088 0.000 1.018 66 I CA -0.787 60.540 61.300 0.045 0.000 1.173 66 I CB 1.147 39.156 38.000 0.015 0.000 1.326 66 I HN 0.717 nan 8.210 nan 0.000 0.462 67 C N 5.605 124.950 119.300 0.074 0.000 4.167 67 C HA -0.167 4.447 4.460 0.258 0.000 0.302 67 C C 1.695 176.811 174.990 0.211 0.000 1.384 67 C CA 0.797 59.879 59.018 0.106 0.000 2.041 67 C CB -2.417 25.367 27.740 0.072 0.000 1.303 67 C HN 1.287 nan 8.230 nan 0.000 0.718 68 G N -1.032 107.845 108.800 0.128 0.000 2.267 68 G HA2 -0.262 3.853 3.960 0.258 0.000 0.257 68 G HA3 -0.262 3.853 3.960 0.258 0.000 0.257 68 G C -0.241 174.664 174.900 0.009 0.000 0.998 68 G CA 0.768 45.903 45.100 0.058 0.000 0.620 68 G HN 0.878 nan 8.290 nan 0.000 0.529 69 H N 1.320 120.390 119.070 0.000 0.000 2.502 69 H HA 0.656 5.366 4.556 0.258 0.000 0.327 69 H C 0.682 176.010 175.328 0.000 0.000 1.099 69 H CA 0.683 56.731 56.048 0.001 0.000 1.323 69 H CB 1.031 30.794 29.762 0.002 0.000 1.450 69 H HN 0.684 nan 8.280 nan 0.000 0.502 70 K N 1.298 121.750 120.400 0.087 0.000 2.143 70 K HA 0.823 5.297 4.320 0.258 0.000 0.272 70 K C -0.308 176.325 176.600 0.055 0.000 1.001 70 K CA -0.291 56.028 56.287 0.053 0.000 0.915 70 K CB 0.934 33.447 32.500 0.022 0.000 1.047 70 K HN 0.860 nan 8.250 nan 0.000 0.458 71 A N 1.152 123.995 122.820 0.040 0.000 2.539 71 A HA 0.850 5.325 4.320 0.258 0.000 0.296 71 A C -1.198 176.401 177.584 0.025 0.000 1.073 71 A CA -0.613 51.444 52.037 0.033 0.000 0.700 71 A CB 1.070 20.088 19.000 0.030 0.000 1.296 71 A HN 0.717 nan 8.150 nan 0.000 0.405 72 I N 1.502 122.087 120.570 0.025 0.000 2.497 72 I HA 0.640 4.965 4.170 0.258 0.000 0.284 72 I C 0.391 176.524 176.117 0.028 0.000 1.060 72 I CA -0.143 61.172 61.300 0.025 0.000 1.071 72 I CB 2.027 40.042 38.000 0.025 0.000 1.216 72 I HN 0.973 nan 8.210 nan 0.000 0.442 73 G N 3.099 111.918 108.800 0.032 0.000 2.561 73 G HA2 0.373 4.487 3.960 0.258 0.000 0.310 73 G HA3 0.373 4.487 3.960 0.258 0.000 0.310 73 G C -1.152 173.778 174.900 0.050 0.000 1.292 73 G CA -0.475 44.648 45.100 0.037 0.000 0.811 73 G HN 0.267 nan 8.290 nan 0.000 0.482 74 T N 0.162 114.748 114.554 0.053 0.000 2.916 74 T HA 0.461 4.965 4.350 0.258 0.000 0.303 74 T C -0.253 174.488 174.700 0.069 0.000 1.025 74 T CA 0.279 62.422 62.100 0.072 0.000 1.142 74 T CB 1.070 69.976 68.868 0.063 0.000 0.947 74 T HN 0.542 nan 8.240 nan 0.000 0.544 75 V N 5.087 125.062 119.914 0.102 0.000 2.525 75 V HA 0.388 4.662 4.120 0.258 0.000 0.299 75 V C -0.321 175.850 176.094 0.129 0.000 1.034 75 V CA -0.852 61.495 62.300 0.077 0.000 0.863 75 V CB 1.680 33.522 31.823 0.033 0.000 0.999 75 V HN 0.697 nan 8.190 nan 0.000 0.423 76 L N 5.209 126.481 121.223 0.082 0.000 2.289 76 L HA 0.673 5.167 4.340 0.258 0.000 0.285 76 L C -0.511 176.392 176.870 0.055 0.000 1.049 76 L CA -0.726 54.168 54.840 0.089 0.000 0.804 76 L CB 1.679 43.766 42.059 0.048 0.000 1.195 76 L HN 0.317 nan 8.230 nan 0.000 0.428 77 V N 2.376 122.333 119.914 0.072 0.000 2.448 77 V HA 0.899 5.174 4.120 0.258 0.000 0.295 77 V C 0.375 176.449 176.094 -0.033 0.000 1.025 77 V CA -0.140 62.161 62.300 0.001 0.000 0.859 77 V CB 1.415 33.227 31.823 -0.017 0.000 0.988 77 V HN 0.995 nan 8.190 nan 0.000 0.431 78 G N 5.269 114.044 108.800 -0.042 0.000 2.561 78 G HA2 0.531 4.646 3.960 0.258 0.000 0.310 78 G HA3 0.531 4.646 3.960 0.258 0.000 0.310 78 G C -3.183 171.694 174.900 -0.039 0.000 1.292 78 G CA -0.648 44.425 45.100 -0.046 0.000 0.811 78 G HN 0.401 nan 8.290 nan 0.000 0.482 79 P HA 0.240 nan 4.420 nan 0.000 0.238 79 P C -0.389 176.897 177.300 -0.022 0.000 1.794 79 P CA 0.337 63.423 63.100 -0.024 0.000 1.088 79 P CB 0.469 32.159 31.700 -0.017 0.000 1.923 80 T N 2.859 117.398 114.554 -0.026 0.000 2.855 80 T HA 0.431 4.936 4.350 0.258 0.000 0.281 80 T C -1.288 173.398 174.700 -0.024 0.000 1.007 80 T CA -2.241 59.844 62.100 -0.026 0.000 1.009 80 T CB 1.110 69.960 68.868 -0.029 0.000 0.983 80 T HN 0.092 nan 8.240 nan 0.000 0.455 81 P HA 0.248 nan 4.420 nan 0.000 0.239 81 P C 0.100 177.388 177.300 -0.021 0.000 1.184 81 P CA 0.600 63.688 63.100 -0.020 0.000 0.760 81 P CB -0.319 31.369 31.700 -0.019 0.000 0.884 82 V N -1.702 118.197 119.914 -0.024 0.000 3.234 82 V HA 0.306 4.581 4.120 0.258 0.000 0.280 82 V C -1.314 174.764 176.094 -0.026 0.000 1.580 82 V CA -1.186 61.100 62.300 -0.024 0.000 1.032 82 V CB 1.321 33.131 31.823 -0.022 0.000 1.203 82 V HN -0.232 nan 8.190 nan 0.000 0.459 83 N N 2.407 121.091 118.700 -0.026 0.000 2.458 83 N HA 0.668 5.563 4.740 0.258 0.000 0.270 83 N C -0.744 174.751 175.510 -0.026 0.000 1.102 83 N CA 0.176 53.210 53.050 -0.027 0.000 0.967 83 N CB 1.637 40.107 38.487 -0.027 0.000 1.078 83 N HN 0.989 nan 8.380 nan 0.000 0.471 84 I N -0.491 120.064 120.570 -0.026 0.000 2.498 84 I HA 0.505 4.829 4.170 0.258 0.000 0.290 84 I C -0.829 175.274 176.117 -0.023 0.000 1.032 84 I CA -0.756 60.529 61.300 -0.026 0.000 1.073 84 I CB 1.447 39.429 38.000 -0.029 0.000 1.251 84 I HN 0.143 nan 8.210 nan 0.000 0.426 85 I N 5.654 126.211 120.570 -0.022 0.000 2.304 85 I HA 0.513 4.838 4.170 0.258 0.000 0.291 85 I C 1.008 177.113 176.117 -0.020 0.000 1.018 85 I CA -0.024 61.264 61.300 -0.019 0.000 1.260 85 I CB 0.478 38.467 38.000 -0.019 0.000 1.390 85 I HN 0.922 nan 8.210 nan 0.000 0.475 86 G N 5.813 114.604 108.800 -0.015 0.000 2.543 86 G HA2 0.303 4.418 3.960 0.258 0.000 0.290 86 G HA3 0.303 4.418 3.960 0.258 0.000 0.290 86 G C 0.872 175.764 174.900 -0.013 0.000 1.310 86 G CA -0.495 44.595 45.100 -0.016 0.000 1.025 86 G HN 0.600 nan 8.290 nan 0.000 0.502 87 R N -0.493 120.000 120.500 -0.012 0.000 2.189 87 R HA -0.112 4.383 4.340 0.258 0.000 0.223 87 R C 2.293 178.591 176.300 -0.003 0.000 1.092 87 R CA 1.451 57.546 56.100 -0.009 0.000 0.989 87 R CB -0.269 30.026 30.300 -0.008 0.000 0.876 87 R HN 0.800 nan 8.270 nan 0.000 0.457 88 N N 0.268 118.968 118.700 -0.000 0.000 2.289 88 N HA -0.147 4.747 4.740 0.258 0.000 0.184 88 N C 1.497 177.011 175.510 0.007 0.000 1.016 88 N CA 0.963 54.017 53.050 0.006 0.000 0.872 88 N CB -0.076 38.417 38.487 0.010 0.000 0.973 88 N HN 0.184 nan 8.380 nan 0.000 0.433 89 L N -0.442 120.783 121.223 0.003 0.000 2.575 89 L HA 0.241 4.736 4.340 0.258 0.000 0.228 89 L C 1.938 178.806 176.870 -0.003 0.000 1.075 89 L CA -0.020 54.823 54.840 0.004 0.000 0.867 89 L CB -0.006 42.055 42.059 0.003 0.000 1.097 89 L HN 0.169 nan 8.230 nan 0.000 0.485 90 L N -0.007 121.210 121.223 -0.010 0.000 2.093 90 L HA -0.146 4.349 4.340 0.258 0.000 0.208 90 L C 2.812 179.674 176.870 -0.015 0.000 1.085 90 L CA 1.840 56.668 54.840 -0.020 0.000 0.755 90 L CB -0.873 41.173 42.059 -0.022 0.000 0.904 90 L HN 0.411 nan 8.230 nan 0.000 0.435 91 T N -3.171 111.380 114.554 -0.006 0.000 2.788 91 T HA -0.252 4.253 4.350 0.258 0.000 0.268 91 T C 1.769 176.472 174.700 0.005 0.000 1.044 91 T CA 1.078 63.178 62.100 -0.001 0.000 1.139 91 T CB -0.364 68.506 68.868 0.003 0.000 0.867 91 T HN 0.352 nan 8.240 nan 0.000 0.454 92 Q N 0.993 120.798 119.800 0.009 0.000 2.226 92 Q HA 0.026 4.521 4.340 0.258 0.000 0.204 92 Q C 2.162 178.179 176.000 0.028 0.000 0.975 92 Q CA 1.387 57.201 55.803 0.019 0.000 0.866 92 Q CB -0.474 28.277 28.738 0.021 0.000 0.915 92 Q HN 0.874 nan 8.270 nan 0.000 0.440 93 I N -4.138 116.441 120.570 0.015 0.000 3.891 93 I HA 0.400 4.724 4.170 0.258 0.000 0.331 93 I C 0.630 176.743 176.117 -0.006 0.000 1.406 93 I CA 0.172 61.484 61.300 0.020 0.000 1.139 93 I CB -0.057 37.924 38.000 -0.032 0.000 1.056 93 I HN 0.085 nan 8.210 nan 0.000 0.399 94 G N 1.660 110.461 108.800 0.002 0.000 2.273 94 G HA2 -0.317 3.797 3.960 0.258 0.000 0.280 94 G HA3 -0.317 3.797 3.960 0.258 0.000 0.280 94 G C 0.178 175.066 174.900 -0.020 0.000 1.047 94 G CA 0.229 45.329 45.100 -0.001 0.000 0.869 94 G HN 0.629 nan 8.290 nan 0.000 0.502 95 C N 1.304 120.584 119.300 -0.032 0.000 2.527 95 C HA 0.864 5.478 4.460 0.258 0.000 0.396 95 C C 1.172 176.151 174.990 -0.018 0.000 1.289 95 C CA 0.743 59.738 59.018 -0.039 0.000 2.047 95 C CB 0.060 27.770 27.740 -0.051 0.000 2.568 95 C HN 1.120 nan 8.230 nan 0.000 0.573 96 T N 4.076 118.623 114.554 -0.012 0.000 2.838 96 T HA 0.605 5.109 4.350 0.258 0.000 0.292 96 T C -0.988 173.723 174.700 0.019 0.000 1.113 96 T CA -0.811 61.292 62.100 0.005 0.000 1.008 96 T CB 0.963 69.835 68.868 0.006 0.000 1.259 96 T HN 0.612 nan 8.240 nan 0.000 0.520 97 L N 1.712 122.963 121.223 0.046 0.000 2.317 97 L HA 0.610 5.104 4.340 0.258 0.000 0.281 97 L C -0.451 176.505 176.870 0.145 0.000 1.024 97 L CA -0.929 53.967 54.840 0.094 0.000 0.810 97 L CB 1.391 43.520 42.059 0.116 0.000 1.240 97 L HN 0.696 nan 8.230 nan 0.000 0.427 98 N N 3.565 122.379 118.700 0.190 0.000 2.284 98 N HA 0.735 5.630 4.740 0.258 0.000 0.289 98 N C -1.131 174.581 175.510 0.337 0.000 1.179 98 N CA -0.249 52.892 53.050 0.152 0.000 0.774 98 N CB 3.011 41.527 38.487 0.049 0.000 1.548 98 N HN 0.471 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.682 4.527 0.258 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574