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 3fsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE AGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNFX DATA SEQUENCE GGGGPQITLW KRPLVTIRIG GQLKEALLDT GADDTVIEEX NLPGXWKPKX DATA SEQUENCE IGGIXGFIKV RQYDQIPVEI XGHKAIGTVL VGPTPVNIIG RNLLTQIGXT DATA SEQUENCE LNF 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 0.000 177.078 177.300 -0.370 0.000 1.155 1 P CA 0.000 62.850 63.100 -0.416 0.000 0.800 1 P CB 0.000 31.473 31.700 -0.378 0.000 0.726 2 Q N 0.709 120.396 119.800 -0.188 0.000 2.307 2 Q HA 0.700 4.961 4.340 -0.131 0.000 0.262 2 Q C -1.142 174.813 176.000 -0.074 0.000 0.961 2 Q CA -0.615 55.123 55.803 -0.109 0.000 0.882 2 Q CB 0.880 29.585 28.738 -0.055 0.000 1.264 2 Q HN 0.402 nan 8.270 nan 0.000 0.446 3 I N 3.922 124.464 120.570 -0.046 0.000 2.418 3 I HA 0.288 4.379 4.170 -0.131 0.000 0.287 3 I C 0.292 176.403 176.117 -0.011 0.000 1.008 3 I CA -0.669 60.622 61.300 -0.015 0.000 1.104 3 I CB 1.985 39.992 38.000 0.012 0.000 1.264 3 I HN 0.714 nan 8.210 nan 0.000 0.438 4 T N 3.432 117.993 114.554 0.012 0.000 2.862 4 T HA 0.556 4.828 4.350 -0.131 0.000 0.276 4 T C 0.336 174.999 174.700 -0.062 0.000 0.974 4 T CA -0.642 61.451 62.100 -0.012 0.000 0.966 4 T CB 1.485 70.428 68.868 0.124 0.000 1.072 4 T HN 0.475 nan 8.240 nan 0.000 0.538 5 L N -0.464 120.617 121.223 -0.237 0.000 3.168 5 L HA 0.340 4.602 4.340 -0.131 0.000 0.277 5 L C 0.900 177.585 176.870 -0.307 0.000 1.245 5 L CA -0.551 54.133 54.840 -0.259 0.000 1.035 5 L CB -0.087 41.790 42.059 -0.304 0.000 1.399 5 L HN 0.752 nan 8.230 nan 0.000 0.580 6 W N 1.133 122.414 121.300 -0.030 0.000 2.402 6 W HA -0.039 4.543 4.660 -0.129 0.000 0.286 6 W C 0.958 177.465 176.519 -0.019 0.000 1.221 6 W CA 0.371 57.702 57.345 -0.024 0.000 1.257 6 W CB 0.109 29.556 29.460 -0.021 0.000 1.120 6 W HN -0.009 nan 8.180 nan 0.000 0.551 7 K N -0.003 120.491 120.400 0.156 0.000 2.295 7 K HA 0.435 4.676 4.320 -0.131 0.000 0.239 7 K C -0.145 176.472 176.600 0.028 0.000 0.991 7 K CA -1.155 55.182 56.287 0.084 0.000 0.845 7 K CB 1.355 33.904 32.500 0.081 0.000 1.197 7 K HN -0.329 nan 8.250 nan 0.000 0.441 8 R N 2.199 122.708 120.500 0.015 0.000 2.538 8 R HA 0.009 4.271 4.340 -0.131 0.000 0.282 8 R C -1.907 174.393 176.300 0.001 0.000 1.009 8 R CA -0.932 55.166 56.100 -0.004 0.000 1.063 8 R CB -0.095 30.203 30.300 -0.004 0.000 0.945 8 R HN 0.349 nan 8.270 nan 0.000 0.414 9 P HA 0.048 nan 4.420 nan 0.000 0.230 9 P C -0.615 176.690 177.300 0.009 0.000 1.791 9 P CA 0.159 63.262 63.100 0.004 0.000 1.020 9 P CB 0.041 31.738 31.700 -0.005 0.000 1.977 10 L N 2.199 123.429 121.223 0.011 0.000 2.349 10 L HA 0.377 4.639 4.340 -0.131 0.000 0.275 10 L C 0.929 177.814 176.870 0.025 0.000 1.115 10 L CA -0.528 54.318 54.840 0.011 0.000 0.820 10 L CB 1.114 43.178 42.059 0.008 0.000 1.135 10 L HN 0.096 nan 8.230 nan 0.000 0.445 11 V N -0.700 119.229 119.914 0.026 0.000 3.078 11 V HA 0.586 4.627 4.120 -0.131 0.000 0.311 11 V C -0.130 175.981 176.094 0.029 0.000 1.138 11 V CA -0.693 61.632 62.300 0.042 0.000 1.007 11 V CB 1.869 33.736 31.823 0.074 0.000 1.045 11 V HN 0.630 nan 8.190 nan 0.000 0.432 12 T N 4.446 119.021 114.554 0.035 0.000 2.856 12 T HA 0.690 4.962 4.350 -0.131 0.000 0.292 12 T C 0.018 174.734 174.700 0.027 0.000 0.980 12 T CA 0.095 62.209 62.100 0.024 0.000 1.091 12 T CB 0.615 69.497 68.868 0.024 0.000 0.936 12 T HN 0.971 nan 8.240 nan 0.000 0.503 13 I N -0.022 120.555 120.570 0.011 0.000 2.846 13 I HA 0.792 4.883 4.170 -0.131 0.000 0.307 13 I C -0.522 175.595 176.117 0.000 0.000 1.053 13 I CA -1.525 59.779 61.300 0.007 0.000 1.050 13 I CB 2.269 40.264 38.000 -0.009 0.000 1.239 13 I HN 0.377 nan 8.210 nan 0.000 0.439 14 R N 4.270 124.770 120.500 -0.000 0.000 2.437 14 R HA 0.775 5.036 4.340 -0.131 0.000 0.310 14 R C -1.637 174.653 176.300 -0.017 0.000 0.955 14 R CA -0.658 55.438 56.100 -0.008 0.000 0.851 14 R CB 1.763 32.062 30.300 -0.002 0.000 1.161 14 R HN 0.878 nan 8.270 nan 0.000 0.446 15 I N 3.142 123.695 120.570 -0.029 0.000 2.610 15 I HA 0.349 4.441 4.170 -0.131 0.000 0.289 15 I C 0.346 176.430 176.117 -0.055 0.000 1.163 15 I CA 0.095 61.368 61.300 -0.045 0.000 1.044 15 I CB 1.917 39.882 38.000 -0.057 0.000 1.251 15 I HN 0.869 nan 8.210 nan 0.000 0.424 16 G N 4.506 113.272 108.800 -0.056 0.000 2.203 16 G HA2 -0.157 3.724 3.960 -0.131 0.000 0.263 16 G HA3 -0.157 3.724 3.960 -0.131 0.000 0.263 16 G C 1.074 175.953 174.900 -0.034 0.000 1.012 16 G CA 0.528 45.596 45.100 -0.054 0.000 0.749 16 G HN 2.119 nan 8.290 nan 0.000 0.512 17 G N -1.603 107.182 108.800 -0.025 0.000 2.176 17 G HA2 -0.114 3.768 3.960 -0.131 0.000 0.253 17 G HA3 -0.114 3.768 3.960 -0.131 0.000 0.253 17 G C 0.217 175.107 174.900 -0.017 0.000 0.979 17 G CA 1.422 46.511 45.100 -0.017 0.000 0.641 17 G HN 1.911 nan 8.290 nan 0.000 0.530 18 Q N -0.007 119.780 119.800 -0.023 0.000 2.345 18 Q HA 0.750 5.011 4.340 -0.131 0.000 0.268 18 Q C -0.273 175.716 176.000 -0.019 0.000 1.054 18 Q CA -1.161 54.629 55.803 -0.021 0.000 0.835 18 Q CB 1.308 30.029 28.738 -0.027 0.000 1.339 18 Q HN 0.307 nan 8.270 nan 0.000 0.447 19 L N 2.886 124.101 121.223 -0.014 0.000 2.326 19 L HA 0.548 4.810 4.340 -0.131 0.000 0.278 19 L C -0.161 176.701 176.870 -0.013 0.000 1.092 19 L CA -0.407 54.427 54.840 -0.010 0.000 0.810 19 L CB 1.003 43.060 42.059 -0.004 0.000 1.153 19 L HN 0.666 nan 8.230 nan 0.000 0.439 20 K N 1.987 122.380 120.400 -0.013 0.000 2.480 20 K HA 0.424 4.665 4.320 -0.131 0.000 0.258 20 K C -1.237 175.358 176.600 -0.009 0.000 0.990 20 K CA -0.899 55.380 56.287 -0.015 0.000 0.857 20 K CB 2.865 35.351 32.500 -0.024 0.000 1.384 20 K HN 0.472 nan 8.250 nan 0.000 0.446 21 E N 0.755 120.949 120.200 -0.009 0.000 2.204 21 E HA 0.606 4.877 4.350 -0.131 0.000 0.276 21 E C -1.582 175.011 176.600 -0.012 0.000 0.974 21 E CA -0.595 55.801 56.400 -0.005 0.000 0.815 21 E CB 1.509 31.208 29.700 -0.003 0.000 1.119 21 E HN 0.635 nan 8.360 nan 0.000 0.393 22 A N 3.562 126.375 122.820 -0.012 0.000 2.606 22 A HA 0.486 4.728 4.320 -0.131 0.000 0.293 22 A C -1.887 175.685 177.584 -0.021 0.000 1.082 22 A CA -0.771 51.253 52.037 -0.021 0.000 0.685 22 A CB 1.302 20.285 19.000 -0.030 0.000 1.284 22 A HN 0.542 nan 8.150 nan 0.000 0.408 23 L N 1.389 122.594 121.223 -0.030 0.000 2.276 23 L HA 0.533 4.795 4.340 -0.131 0.000 0.286 23 L C -0.605 176.238 176.870 -0.046 0.000 1.061 23 L CA -0.261 54.560 54.840 -0.033 0.000 0.807 23 L CB 0.630 42.666 42.059 -0.038 0.000 1.177 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.014 126.210 121.223 -0.044 0.000 2.433 24 L HA 0.228 4.490 4.340 -0.131 0.000 0.275 24 L C -0.364 176.464 176.870 -0.070 0.000 1.128 24 L CA 0.078 54.878 54.840 -0.068 0.000 0.875 24 L CB 0.169 42.195 42.059 -0.055 0.000 1.171 24 L HN 0.586 nan 8.230 nan 0.000 0.463 25 D N 1.915 122.267 120.400 -0.081 0.000 2.420 25 D HA 0.105 4.666 4.640 -0.131 0.000 0.255 25 D C 1.164 177.417 176.300 -0.080 0.000 1.185 25 D CA -0.396 53.559 54.000 -0.075 0.000 0.904 25 D CB 1.393 42.151 40.800 -0.070 0.000 1.102 25 D HN 0.577 nan 8.370 nan 0.000 0.534 26 T N -0.326 114.181 114.554 -0.078 0.000 3.007 26 T HA 0.007 4.279 4.350 -0.131 0.000 0.270 26 T C 1.672 176.336 174.700 -0.061 0.000 1.107 26 T CA 0.699 62.755 62.100 -0.074 0.000 1.118 26 T CB 0.056 68.884 68.868 -0.067 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.540 109.304 108.800 -0.061 0.000 2.985 27 G HA2 0.514 4.395 3.960 -0.131 0.000 0.209 27 G HA3 0.514 4.395 3.960 -0.131 0.000 0.209 27 G C 0.377 175.243 174.900 -0.056 0.000 1.165 27 G CA 0.009 45.076 45.100 -0.055 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.260 123.044 122.820 -0.059 0.000 2.288 28 A HA 0.554 4.795 4.320 -0.131 0.000 0.320 28 A C 0.623 178.179 177.584 -0.046 0.000 1.217 28 A CA -0.504 51.499 52.037 -0.056 0.000 0.840 28 A CB 1.031 19.995 19.000 -0.060 0.000 1.179 28 A HN 0.028 nan 8.150 nan 0.000 0.504 29 D N 0.831 121.211 120.400 -0.033 0.000 2.117 29 D HA -0.041 4.520 4.640 -0.131 0.000 0.198 29 D C 0.015 176.303 176.300 -0.020 0.000 0.982 29 D CA 1.598 55.587 54.000 -0.019 0.000 0.828 29 D CB 0.236 41.034 40.800 -0.003 0.000 0.967 29 D HN 0.634 nan 8.370 nan 0.000 0.464 30 D N -0.722 119.665 120.400 -0.021 0.000 2.450 30 D HA 0.269 4.831 4.640 -0.131 0.000 0.238 30 D C -0.391 175.892 176.300 -0.027 0.000 1.020 30 D CA -0.360 53.631 54.000 -0.015 0.000 1.010 30 D CB 1.543 42.344 40.800 0.002 0.000 1.342 30 D HN -0.265 nan 8.370 nan 0.000 0.530 31 T N 0.539 115.080 114.554 -0.021 0.000 2.767 31 T HA 0.464 4.736 4.350 -0.131 0.000 0.288 31 T C -0.204 174.486 174.700 -0.017 0.000 0.963 31 T CA -0.465 61.618 62.100 -0.028 0.000 1.019 31 T CB 0.851 69.700 68.868 -0.031 0.000 0.923 31 T HN 0.049 nan 8.240 nan 0.000 0.468 32 V N 5.447 125.346 119.914 -0.027 0.000 2.525 32 V HA 0.516 4.558 4.120 -0.131 0.000 0.299 32 V C -0.663 175.412 176.094 -0.031 0.000 1.034 32 V CA -0.933 61.353 62.300 -0.023 0.000 0.863 32 V CB 1.575 33.382 31.823 -0.027 0.000 0.999 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 I N 3.239 123.791 120.570 -0.031 0.000 2.646 33 I HA 0.433 4.525 4.170 -0.131 0.000 0.299 33 I C 0.625 176.717 176.117 -0.041 0.000 1.036 33 I CA -0.742 60.535 61.300 -0.040 0.000 1.074 33 I CB 2.182 40.151 38.000 -0.051 0.000 1.258 33 I HN 0.896 nan 8.210 nan 0.000 0.430 34 E N 4.001 124.177 120.200 -0.040 0.000 2.438 34 E HA 0.031 4.303 4.350 -0.131 0.000 0.261 34 E C -0.288 176.283 176.600 -0.047 0.000 1.103 34 E CA -0.336 56.041 56.400 -0.038 0.000 0.959 34 E CB 0.707 30.388 29.700 -0.031 0.000 0.958 34 E HN 0.486 nan 8.360 nan 0.000 0.447 38 L N 2.262 123.364 121.223 -0.202 0.000 2.356 38 L HA 0.616 4.877 4.340 -0.131 0.000 0.277 38 L C -2.200 174.612 176.870 -0.097 0.000 0.996 38 L CA -1.815 52.820 54.840 -0.342 0.000 0.822 38 L CB 2.036 43.478 42.059 -1.027 0.000 1.256 38 L HN 0.354 nan 8.230 nan 0.000 0.413 39 P HA 0.192 nan 4.420 nan 0.000 0.256 39 P C -0.100 177.284 177.300 0.140 0.000 1.189 39 P CA 0.274 63.411 63.100 0.062 0.000 0.808 39 P CB 0.348 32.064 31.700 0.027 0.000 0.793 43 K N 1.038 121.502 120.400 0.106 0.000 2.464 43 K HA 0.592 4.833 4.320 -0.131 0.000 0.253 43 K C -2.903 173.866 176.600 0.282 0.000 0.933 43 K CA -1.779 54.541 56.287 0.056 0.000 0.801 43 K CB 3.026 35.514 32.500 -0.020 0.000 1.271 43 K HN 0.005 nan 8.250 nan 0.000 0.430 44 P HA 0.095 nan 4.420 nan 0.000 0.271 44 P C -1.183 176.190 177.300 0.122 0.000 1.216 44 P CA -0.093 63.152 63.100 0.241 0.000 0.771 44 P CB 1.142 32.967 31.700 0.208 0.000 0.864 48 G N 0.786 109.409 108.800 -0.295 0.000 2.537 48 G HA2 0.899 4.781 3.960 -0.131 0.000 0.308 48 G HA3 0.899 4.781 3.960 -0.131 0.000 0.308 48 G C -0.712 173.916 174.900 -0.452 0.000 1.237 48 G CA -0.440 44.142 45.100 -0.862 0.000 0.968 48 G HN 1.256 nan 8.290 nan 0.000 0.481 49 G N -1.007 107.529 108.800 -0.440 0.000 2.871 49 G HA2 0.386 4.268 3.960 -0.131 0.000 0.282 49 G HA3 0.386 4.268 3.960 -0.131 0.000 0.282 49 G C 0.599 175.360 174.900 -0.231 0.000 1.212 49 G CA -0.185 44.757 45.100 -0.262 0.000 0.812 49 G HN 0.715 nan 8.290 nan 0.000 0.547 50 I N 0.286 120.752 120.570 -0.173 0.000 2.493 50 I HA 0.073 4.165 4.170 -0.131 0.000 0.254 50 I C 2.235 178.281 176.117 -0.118 0.000 1.160 50 I CA 1.940 63.159 61.300 -0.135 0.000 1.445 50 I CB 0.226 38.152 38.000 -0.124 0.000 1.086 50 I HN 0.433 nan 8.210 nan 0.000 0.433 51 A N -0.594 122.148 122.820 -0.129 0.000 2.469 51 A HA 0.629 4.871 4.320 -0.131 0.000 0.245 51 A C 0.762 178.315 177.584 -0.052 0.000 1.221 51 A CA 0.426 52.419 52.037 -0.074 0.000 0.946 51 A CB 0.146 19.112 19.000 -0.056 0.000 1.049 51 A HN 0.481 nan 8.150 nan 0.000 0.529 52 G N -1.257 107.469 108.800 -0.123 0.000 2.373 52 G HA2 0.360 4.242 3.960 -0.131 0.000 0.250 52 G HA3 0.360 4.242 3.960 -0.131 0.000 0.250 52 G C -1.516 173.216 174.900 -0.281 0.000 1.304 52 G CA -0.736 44.323 45.100 -0.069 0.000 0.948 52 G HN 0.203 nan 8.290 nan 0.000 0.474 53 F N 0.881 120.828 119.950 -0.005 0.000 2.522 53 F HA 0.788 5.320 4.527 0.008 0.000 0.324 53 F C 0.795 176.592 175.800 -0.004 0.000 1.077 53 F CA -0.736 57.261 58.000 -0.005 0.000 0.944 53 F CB 2.035 41.035 39.000 -0.000 0.000 1.175 53 F HN 0.601 nan 8.300 nan 0.000 0.468 54 I N -0.856 119.797 120.570 0.139 0.000 2.846 54 I HA 0.630 4.722 4.170 -0.131 0.000 0.307 54 I C -1.259 174.918 176.117 0.099 0.000 1.053 54 I CA -1.201 60.153 61.300 0.090 0.000 1.050 54 I CB 2.199 40.217 38.000 0.029 0.000 1.239 54 I HN 0.428 nan 8.210 nan 0.000 0.439 55 K N 3.689 124.128 120.400 0.066 0.000 2.234 55 K HA 0.589 4.830 4.320 -0.131 0.000 0.282 55 K C -0.511 176.100 176.600 0.018 0.000 1.039 55 K CA -0.595 55.722 56.287 0.050 0.000 0.928 55 K CB 1.792 34.317 32.500 0.042 0.000 1.039 55 K HN 0.581 nan 8.250 nan 0.000 0.470 56 V N -0.354 119.570 119.914 0.017 0.000 3.141 56 V HA 0.575 4.616 4.120 -0.131 0.000 0.312 56 V C -0.795 175.272 176.094 -0.044 0.000 1.157 56 V CA -1.368 60.919 62.300 -0.022 0.000 1.041 56 V CB 1.924 33.749 31.823 0.003 0.000 1.071 56 V HN 0.665 nan 8.190 nan 0.000 0.441 57 R N 1.486 121.903 120.500 -0.138 0.000 2.295 57 R HA 0.482 4.744 4.340 -0.131 0.000 0.324 57 R C -0.716 175.560 176.300 -0.040 0.000 0.968 57 R CA -0.423 55.541 56.100 -0.227 0.000 0.837 57 R CB 1.815 31.607 30.300 -0.846 0.000 1.133 57 R HN 0.886 nan 8.270 nan 0.000 0.450 58 Q N 3.308 123.135 119.800 0.045 0.000 2.303 58 Q HA 0.209 4.471 4.340 -0.131 0.000 0.257 58 Q C -1.428 174.591 176.000 0.031 0.000 0.941 58 Q CA -0.426 55.425 55.803 0.079 0.000 0.931 58 Q CB 0.741 29.528 28.738 0.081 0.000 1.215 58 Q HN 0.501 nan 8.270 nan 0.000 0.437 59 Y N 2.381 122.748 120.300 0.112 0.000 2.352 59 Y HA 0.312 4.784 4.550 -0.130 0.000 0.339 59 Y C -0.214 175.729 175.900 0.072 0.000 0.992 59 Y CA -0.765 57.404 58.100 0.115 0.000 1.100 59 Y CB 1.513 40.025 38.460 0.087 0.000 1.192 59 Y HN 0.585 nan 8.280 nan 0.000 0.458 60 D N 1.898 122.418 120.400 0.199 0.000 2.217 60 D HA 0.164 4.726 4.640 -0.131 0.000 0.248 60 D C -0.270 176.099 176.300 0.113 0.000 1.008 60 D CA -0.419 53.657 54.000 0.126 0.000 0.914 60 D CB 1.513 42.364 40.800 0.085 0.000 1.182 60 D HN 0.608 nan 8.370 nan 0.000 0.451 61 Q N 0.192 120.040 119.800 0.080 0.000 2.463 61 Q HA -0.165 4.097 4.340 -0.131 0.000 0.299 61 Q C -0.970 175.065 176.000 0.058 0.000 1.353 61 Q CA 0.263 56.103 55.803 0.061 0.000 0.828 61 Q CB -0.593 28.178 28.738 0.055 0.000 1.157 61 Q HN 0.339 nan 8.270 nan 0.000 0.436 62 I N 1.646 122.248 120.570 0.053 0.000 2.315 62 I HA 0.327 4.419 4.170 -0.131 0.000 0.291 62 I C -1.980 174.144 176.117 0.012 0.000 1.006 62 I CA -2.305 59.012 61.300 0.028 0.000 1.265 62 I CB 0.792 38.798 38.000 0.010 0.000 1.387 62 I HN 0.029 nan 8.210 nan 0.000 0.475 63 P HA 0.204 nan 4.420 nan 0.000 0.271 63 P C -0.769 176.526 177.300 -0.008 0.000 1.220 63 P CA -0.036 63.065 63.100 0.003 0.000 0.768 63 P CB 0.800 32.503 31.700 0.004 0.000 0.848 64 V N 2.976 122.886 119.914 -0.006 0.000 2.623 64 V HA 0.321 4.363 4.120 -0.131 0.000 0.304 64 V C -0.149 175.945 176.094 -0.000 0.000 1.054 64 V CA -0.623 61.670 62.300 -0.012 0.000 0.882 64 V CB 1.986 33.795 31.823 -0.023 0.000 1.002 64 V HN 0.454 nan 8.190 nan 0.000 0.424 65 E N 3.851 124.055 120.200 0.007 0.000 2.156 65 E HA 0.721 4.992 4.350 -0.131 0.000 0.279 65 E C -1.155 175.468 176.600 0.039 0.000 0.965 65 E CA -0.351 56.066 56.400 0.028 0.000 0.789 65 E CB 1.346 31.061 29.700 0.026 0.000 1.098 65 E HN 0.619 nan 8.360 nan 0.000 0.397 69 H N 1.129 120.253 119.070 0.090 0.000 2.458 69 H HA 0.601 5.078 4.556 -0.131 0.000 0.330 69 H C -0.058 175.285 175.328 0.025 0.000 1.111 69 H CA -0.123 55.970 56.048 0.075 0.000 1.245 69 H CB 1.380 31.216 29.762 0.123 0.000 1.456 69 H HN -0.019 nan 8.280 nan 0.000 0.488 70 K N 1.665 122.123 120.400 0.098 0.000 2.174 70 K HA 0.698 4.939 4.320 -0.131 0.000 0.275 70 K C -0.615 176.010 176.600 0.042 0.000 1.015 70 K CA -0.550 55.768 56.287 0.052 0.000 0.933 70 K CB 1.268 33.786 32.500 0.029 0.000 1.025 70 K HN 0.669 nan 8.250 nan 0.000 0.463 71 A N 3.111 125.943 122.820 0.019 0.000 2.498 71 A HA 0.742 4.984 4.320 -0.131 0.000 0.298 71 A C -1.180 176.409 177.584 0.008 0.000 1.075 71 A CA -0.803 51.237 52.037 0.004 0.000 0.714 71 A CB 0.984 19.970 19.000 -0.023 0.000 1.299 71 A HN 0.672 nan 8.150 nan 0.000 0.407 72 I N 1.212 121.789 120.570 0.013 0.000 2.500 72 I HA 0.640 4.731 4.170 -0.131 0.000 0.286 72 I C 0.391 176.521 176.117 0.023 0.000 1.063 72 I CA -0.119 61.192 61.300 0.018 0.000 1.062 72 I CB 2.053 40.067 38.000 0.024 0.000 1.223 72 I HN 0.997 nan 8.210 nan 0.000 0.435 73 G N 3.202 112.016 108.800 0.024 0.000 2.494 73 G HA2 0.342 4.223 3.960 -0.131 0.000 0.308 73 G HA3 0.342 4.223 3.960 -0.131 0.000 0.308 73 G C -1.239 173.687 174.900 0.043 0.000 1.263 73 G CA -0.462 44.657 45.100 0.032 0.000 0.840 73 G HN 0.273 nan 8.290 nan 0.000 0.479 74 T N 0.494 115.076 114.554 0.047 0.000 2.851 74 T HA 0.492 4.764 4.350 -0.131 0.000 0.298 74 T C -0.190 174.545 174.700 0.059 0.000 0.977 74 T CA 0.103 62.243 62.100 0.067 0.000 1.126 74 T CB 1.161 70.067 68.868 0.062 0.000 0.916 74 T HN 0.537 nan 8.240 nan 0.000 0.529 75 V N 5.341 125.310 119.914 0.093 0.000 2.531 75 V HA 0.421 4.463 4.120 -0.131 0.000 0.301 75 V C -0.158 176.012 176.094 0.127 0.000 1.034 75 V CA -0.902 61.440 62.300 0.069 0.000 0.865 75 V CB 1.598 33.432 31.823 0.017 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 5.013 126.283 121.223 0.079 0.000 2.307 76 L HA 0.691 4.952 4.340 -0.131 0.000 0.282 76 L C -0.617 176.283 176.870 0.051 0.000 1.051 76 L CA -0.752 54.136 54.840 0.080 0.000 0.804 76 L CB 1.772 43.856 42.059 0.043 0.000 1.197 76 L HN 0.336 nan 8.230 nan 0.000 0.431 77 V N 2.064 122.011 119.914 0.054 0.000 2.487 77 V HA 0.928 4.970 4.120 -0.131 0.000 0.298 77 V C 0.317 176.381 176.094 -0.049 0.000 1.028 77 V CA -0.218 62.081 62.300 -0.002 0.000 0.860 77 V CB 1.350 33.184 31.823 0.019 0.000 0.991 77 V HN 1.020 nan 8.190 nan 0.000 0.427 78 G N 5.152 113.924 108.800 -0.048 0.000 2.340 78 G HA2 0.428 4.310 3.960 -0.131 0.000 0.299 78 G HA3 0.428 4.310 3.960 -0.131 0.000 0.299 78 G C -3.105 171.772 174.900 -0.037 0.000 1.291 78 G CA -0.472 44.597 45.100 -0.051 0.000 0.841 78 G HN 0.379 nan 8.290 nan 0.000 0.500 79 P HA 0.176 nan 4.420 nan 0.000 0.228 79 P C 0.345 177.633 177.300 -0.020 0.000 1.748 79 P CA 0.263 63.351 63.100 -0.020 0.000 0.909 79 P CB -0.216 31.479 31.700 -0.010 0.000 1.882 80 T N 1.623 116.161 114.554 -0.028 0.000 2.919 80 T HA 0.190 4.461 4.350 -0.131 0.000 0.302 80 T C -1.219 173.462 174.700 -0.033 0.000 1.031 80 T CA -1.328 60.750 62.100 -0.035 0.000 1.127 80 T CB 0.424 69.269 68.868 -0.039 0.000 0.952 80 T HN 0.026 nan 8.240 nan 0.000 0.540 81 P HA 0.096 nan 4.420 nan 0.000 0.220 81 P C -0.547 176.736 177.300 -0.029 0.000 1.148 81 P CA 0.489 63.569 63.100 -0.033 0.000 0.803 81 P CB 0.244 31.910 31.700 -0.058 0.000 0.782 82 V N -0.251 119.640 119.914 -0.038 0.000 2.808 82 V HA 0.233 4.275 4.120 -0.131 0.000 0.308 82 V C -0.524 175.548 176.094 -0.037 0.000 1.099 82 V CA -1.155 61.124 62.300 -0.034 0.000 0.920 82 V CB 2.007 33.806 31.823 -0.040 0.000 1.014 82 V HN -0.147 nan 8.190 nan 0.000 0.425 83 N N 4.816 123.497 118.700 -0.032 0.000 2.468 83 N HA 0.407 5.069 4.740 -0.131 0.000 0.265 83 N C -0.445 175.042 175.510 -0.039 0.000 1.199 83 N CA 0.125 53.154 53.050 -0.035 0.000 0.928 83 N CB 0.865 39.333 38.487 -0.032 0.000 1.059 83 N HN 0.804 nan 8.380 nan 0.000 0.467 84 I N -1.060 119.483 120.570 -0.044 0.000 2.582 84 I HA 0.494 4.585 4.170 -0.131 0.000 0.292 84 I C -0.824 175.260 176.117 -0.055 0.000 1.066 84 I CA -1.021 60.249 61.300 -0.050 0.000 1.053 84 I CB 1.815 39.782 38.000 -0.055 0.000 1.241 84 I HN 0.040 nan 8.210 nan 0.000 0.421 85 I N 5.041 125.572 120.570 -0.066 0.000 2.304 85 I HA 0.504 4.596 4.170 -0.131 0.000 0.291 85 I C 0.887 176.949 176.117 -0.091 0.000 1.018 85 I CA 0.100 61.351 61.300 -0.082 0.000 1.260 85 I CB 0.547 38.485 38.000 -0.104 0.000 1.390 85 I HN 0.891 nan 8.210 nan 0.000 0.475 86 G N 5.687 114.437 108.800 -0.083 0.000 2.705 86 G HA2 0.436 4.317 3.960 -0.131 0.000 0.299 86 G HA3 0.436 4.317 3.960 -0.131 0.000 0.299 86 G C 0.792 175.634 174.900 -0.098 0.000 1.315 86 G CA -0.563 44.488 45.100 -0.081 0.000 1.045 86 G HN 0.556 nan 8.290 nan 0.000 0.517 87 R N 0.111 120.558 120.500 -0.089 0.000 2.152 87 R HA -0.121 4.140 4.340 -0.131 0.000 0.232 87 R C 2.408 178.640 176.300 -0.113 0.000 1.117 87 R CA 1.368 57.400 56.100 -0.113 0.000 0.981 87 R CB -0.146 30.102 30.300 -0.087 0.000 0.870 87 R HN 0.687 nan 8.270 nan 0.000 0.451 88 N N 1.375 120.036 118.700 -0.065 0.000 2.149 88 N HA -0.204 4.457 4.740 -0.131 0.000 0.188 88 N C 1.532 177.001 175.510 -0.069 0.000 1.019 88 N CA 1.578 54.604 53.050 -0.040 0.000 0.857 88 N CB -0.310 38.173 38.487 -0.007 0.000 0.997 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.259 120.907 121.223 -0.095 0.000 2.408 89 L HA 0.219 4.481 4.340 -0.131 0.000 0.215 89 L C 2.446 179.201 176.870 -0.191 0.000 1.081 89 L CA -0.008 54.763 54.840 -0.115 0.000 0.840 89 L CB -0.150 41.852 42.059 -0.096 0.000 1.002 89 L HN -0.000 nan 8.230 nan 0.000 0.468 90 L N 0.218 121.305 121.223 -0.227 0.000 2.083 90 L HA -0.185 4.077 4.340 -0.131 0.000 0.209 90 L C 2.827 179.491 176.870 -0.343 0.000 1.083 90 L CA 1.961 56.615 54.840 -0.311 0.000 0.752 90 L CB -1.003 40.891 42.059 -0.274 0.000 0.899 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.417 110.918 114.554 -0.365 0.000 2.867 91 T HA -0.218 4.054 4.350 -0.131 0.000 0.268 91 T C 1.760 176.238 174.700 -0.370 0.000 1.057 91 T CA 0.957 62.723 62.100 -0.557 0.000 1.136 91 T CB -0.284 68.086 68.868 -0.830 0.000 0.874 91 T HN 0.382 nan 8.240 nan 0.000 0.466 92 Q N 0.970 120.639 119.800 -0.218 0.000 2.167 92 Q HA 0.061 4.323 4.340 -0.131 0.000 0.202 92 Q C 2.373 178.322 176.000 -0.085 0.000 0.970 92 Q CA 1.428 57.170 55.803 -0.102 0.000 0.855 92 Q CB -0.433 28.273 28.738 -0.054 0.000 0.911 92 Q HN 0.846 nan 8.270 nan 0.000 0.438 93 I N -3.460 117.014 120.570 -0.161 0.000 3.793 93 I HA 0.332 4.424 4.170 -0.131 0.000 0.315 93 I C 0.764 176.803 176.117 -0.130 0.000 1.275 93 I CA 0.243 61.456 61.300 -0.146 0.000 1.214 93 I CB -0.294 37.513 38.000 -0.322 0.000 1.018 93 I HN 0.081 nan 8.210 nan 0.000 0.439 97 L N 2.014 123.245 121.223 0.012 0.000 2.312 97 L HA 0.593 4.855 4.340 -0.131 0.000 0.281 97 L C 0.114 177.042 176.870 0.098 0.000 1.070 97 L CA -0.768 54.095 54.840 0.040 0.000 0.805 97 L CB 0.823 42.913 42.059 0.051 0.000 1.174 97 L HN 0.632 nan 8.230 nan 0.000 0.434 98 N N 2.462 121.223 118.700 0.101 0.000 2.260 98 N HA 0.438 5.100 4.740 -0.131 0.000 0.293 98 N C -1.027 174.601 175.510 0.196 0.000 1.058 98 N CA -0.553 52.592 53.050 0.158 0.000 0.824 98 N CB 2.361 40.899 38.487 0.085 0.000 1.551 98 N HN 0.174 nan 8.380 nan 0.000 0.475 102 G N -0.473 108.368 108.800 0.067 0.000 2.157 102 G HA2 0.027 3.908 3.960 -0.131 0.000 0.239 102 G HA3 0.027 3.908 3.960 -0.131 0.000 0.239 102 G C 1.277 176.214 174.900 0.062 0.000 0.982 102 G CA 1.036 46.173 45.100 0.062 0.000 0.650 102 G HN 1.453 nan 8.290 nan 0.000 0.527 103 G N -0.089 108.756 108.800 0.075 0.000 2.551 103 G HA2 0.483 4.364 3.960 -0.131 0.000 0.216 103 G HA3 0.483 4.364 3.960 -0.131 0.000 0.216 103 G C 1.007 175.956 174.900 0.081 0.000 1.137 103 G CA 1.254 46.397 45.100 0.071 0.000 0.798 103 G HN 1.230 nan 8.290 nan 0.000 0.536 104 G N 0.066 108.933 108.800 0.112 0.000 2.671 104 G HA2 0.596 4.478 3.960 -0.131 0.000 0.275 104 G HA3 0.596 4.478 3.960 -0.131 0.000 0.275 104 G C -2.477 172.433 174.900 0.017 0.000 1.368 104 G CA -1.067 44.097 45.100 0.108 0.000 1.044 104 G HN 0.049 nan 8.290 nan 0.000 0.543 105 P HA 0.086 nan 4.420 nan 0.000 0.268 105 P C -0.811 176.440 177.300 -0.081 0.000 1.205 105 P CA 0.130 63.118 63.100 -0.186 0.000 0.771 105 P CB 1.027 32.468 31.700 -0.432 0.000 0.858 106 Q N 2.185 121.968 119.800 -0.027 0.000 2.256 106 Q HA 0.528 4.790 4.340 -0.131 0.000 0.257 106 Q C -1.066 174.941 176.000 0.011 0.000 0.936 106 Q CA -0.659 55.158 55.803 0.023 0.000 0.903 106 Q CB 0.726 29.483 28.738 0.031 0.000 1.263 106 Q HN 0.410 nan 8.270 nan 0.000 0.440 107 I N 3.719 124.311 120.570 0.037 0.000 2.410 107 I HA 0.254 4.345 4.170 -0.131 0.000 0.286 107 I C 0.316 176.444 176.117 0.018 0.000 1.009 107 I CA -0.745 60.573 61.300 0.031 0.000 1.111 107 I CB 1.914 39.943 38.000 0.049 0.000 1.262 107 I HN 0.735 nan 8.210 nan 0.000 0.443 108 T N 3.527 118.096 114.554 0.025 0.000 2.788 108 T HA 0.471 4.743 4.350 -0.131 0.000 0.280 108 T C 0.433 175.088 174.700 -0.075 0.000 0.984 108 T CA -0.508 61.571 62.100 -0.035 0.000 0.972 108 T CB 1.259 70.167 68.868 0.066 0.000 1.039 108 T HN 0.493 nan 8.240 nan 0.000 0.530 109 L N -0.256 120.818 121.223 -0.247 0.000 3.066 109 L HA 0.333 4.594 4.340 -0.131 0.000 0.265 109 L C 1.146 177.912 176.870 -0.174 0.000 1.232 109 L CA -0.570 54.152 54.840 -0.197 0.000 1.031 109 L CB -0.160 41.761 42.059 -0.230 0.000 1.379 109 L HN 0.771 nan 8.230 nan 0.000 0.563 110 W N 1.760 123.053 121.300 -0.012 0.000 2.363 110 W HA -0.107 4.473 4.660 -0.133 0.000 0.296 110 W C 1.399 177.912 176.519 -0.009 0.000 1.212 110 W CA 0.495 57.834 57.345 -0.010 0.000 1.260 110 W CB 0.191 29.647 29.460 -0.007 0.000 1.131 110 W HN 0.112 nan 8.180 nan 0.000 0.530 111 K N -0.191 120.338 120.400 0.214 0.000 2.346 111 K HA 0.531 4.772 4.320 -0.131 0.000 0.238 111 K C -0.262 176.374 176.600 0.061 0.000 1.039 111 K CA -0.992 55.365 56.287 0.117 0.000 0.861 111 K CB 0.948 33.509 32.500 0.101 0.000 1.278 111 K HN -0.278 nan 8.250 nan 0.000 0.460 112 R N 1.301 121.824 120.500 0.038 0.000 2.522 112 R HA 0.077 4.339 4.340 -0.131 0.000 0.284 112 R C -1.933 174.377 176.300 0.018 0.000 1.032 112 R CA -1.290 54.820 56.100 0.016 0.000 1.049 112 R CB 0.047 30.353 30.300 0.010 0.000 0.956 112 R HN 0.488 nan 8.270 nan 0.000 0.422 113 P HA 0.065 nan 4.420 nan 0.000 0.244 113 P C -0.726 176.586 177.300 0.020 0.000 1.769 113 P CA 0.207 63.317 63.100 0.017 0.000 1.102 113 P CB 0.094 31.802 31.700 0.012 0.000 1.937 114 L N 3.287 124.522 121.223 0.019 0.000 2.292 114 L HA 0.510 4.772 4.340 -0.131 0.000 0.284 114 L C 0.880 177.763 176.870 0.021 0.000 1.065 114 L CA -0.786 54.064 54.840 0.017 0.000 0.806 114 L CB 1.556 43.622 42.059 0.012 0.000 1.175 114 L HN 0.123 nan 8.230 nan 0.000 0.431 115 V N -0.757 119.172 119.914 0.026 0.000 3.160 115 V HA 0.600 4.641 4.120 -0.131 0.000 0.310 115 V C -0.153 175.957 176.094 0.026 0.000 1.181 115 V CA -0.675 61.643 62.300 0.030 0.000 1.047 115 V CB 1.935 33.794 31.823 0.061 0.000 1.068 115 V HN 0.617 nan 8.190 nan 0.000 0.441 116 T N 3.946 118.515 114.554 0.025 0.000 2.817 116 T HA 0.674 4.945 4.350 -0.131 0.000 0.293 116 T C -0.005 174.715 174.700 0.034 0.000 0.964 116 T CA 0.118 62.231 62.100 0.022 0.000 1.085 116 T CB 0.392 69.269 68.868 0.015 0.000 0.921 116 T HN 0.922 nan 8.240 nan 0.000 0.502 117 I N 0.379 120.964 120.570 0.025 0.000 2.846 117 I HA 0.773 4.864 4.170 -0.131 0.000 0.307 117 I C -0.417 175.709 176.117 0.016 0.000 1.053 117 I CA -1.438 59.879 61.300 0.028 0.000 1.050 117 I CB 2.184 40.196 38.000 0.020 0.000 1.239 117 I HN 0.385 nan 8.210 nan 0.000 0.439 118 R N 4.723 125.234 120.500 0.017 0.000 2.480 118 R HA 0.751 5.013 4.340 -0.131 0.000 0.306 118 R C -1.875 174.424 176.300 -0.001 0.000 0.958 118 R CA -0.665 55.438 56.100 0.006 0.000 0.861 118 R CB 1.886 32.192 30.300 0.010 0.000 1.171 118 R HN 0.926 nan 8.270 nan 0.000 0.445 119 I N 2.879 123.441 120.570 -0.014 0.000 2.656 119 I HA 0.360 4.451 4.170 -0.131 0.000 0.292 119 I C 0.426 176.518 176.117 -0.041 0.000 1.144 119 I CA 0.098 61.382 61.300 -0.027 0.000 1.038 119 I CB 2.060 40.038 38.000 -0.036 0.000 1.244 119 I HN 0.891 nan 8.210 nan 0.000 0.420 120 G N 4.471 113.243 108.800 -0.046 0.000 2.203 120 G HA2 -0.159 3.723 3.960 -0.131 0.000 0.263 120 G HA3 -0.159 3.723 3.960 -0.131 0.000 0.263 120 G C 1.073 175.951 174.900 -0.037 0.000 1.012 120 G CA 0.597 45.665 45.100 -0.055 0.000 0.749 120 G HN 2.103 nan 8.290 nan 0.000 0.512 121 G N -2.232 106.554 108.800 -0.024 0.000 2.205 121 G HA2 -0.267 3.615 3.960 -0.131 0.000 0.261 121 G HA3 -0.267 3.615 3.960 -0.131 0.000 0.261 121 G C 0.261 175.151 174.900 -0.017 0.000 0.980 121 G CA 1.066 46.156 45.100 -0.017 0.000 0.632 121 G HN 1.112 nan 8.290 nan 0.000 0.533 122 Q N -0.149 119.638 119.800 -0.022 0.000 2.282 122 Q HA 0.639 4.901 4.340 -0.131 0.000 0.260 122 Q C 0.171 176.162 176.000 -0.015 0.000 0.964 122 Q CA -0.541 55.250 55.803 -0.020 0.000 0.880 122 Q CB 1.963 30.684 28.738 -0.028 0.000 1.286 122 Q HN 0.403 nan 8.270 nan 0.000 0.445 123 L N 2.420 123.637 121.223 -0.010 0.000 2.312 123 L HA 0.465 4.727 4.340 -0.131 0.000 0.281 123 L C 0.101 176.967 176.870 -0.007 0.000 1.070 123 L CA -0.079 54.758 54.840 -0.005 0.000 0.805 123 L CB 0.731 42.789 42.059 -0.002 0.000 1.174 123 L HN 0.387 nan 8.230 nan 0.000 0.434 124 K N 1.914 122.311 120.400 -0.005 0.000 2.509 124 K HA 0.410 4.652 4.320 -0.131 0.000 0.266 124 K C -1.330 175.269 176.600 -0.001 0.000 0.987 124 K CA -0.900 55.383 56.287 -0.006 0.000 0.868 124 K CB 2.707 35.200 32.500 -0.013 0.000 1.421 124 K HN 0.435 nan 8.250 nan 0.000 0.444 125 E N 0.715 120.914 120.200 -0.002 0.000 2.191 125 E HA 0.616 4.888 4.350 -0.131 0.000 0.278 125 E C -1.573 175.027 176.600 -0.000 0.000 0.972 125 E CA -0.615 55.787 56.400 0.002 0.000 0.804 125 E CB 1.473 31.175 29.700 0.002 0.000 1.110 125 E HN 0.614 nan 8.360 nan 0.000 0.394 126 A N 3.631 126.453 122.820 0.004 0.000 2.556 126 A HA 0.506 4.748 4.320 -0.131 0.000 0.294 126 A C -1.787 175.797 177.584 0.001 0.000 1.091 126 A CA -0.779 51.257 52.037 -0.002 0.000 0.704 126 A CB 1.302 20.300 19.000 -0.004 0.000 1.300 126 A HN 0.562 nan 8.150 nan 0.000 0.406 127 L N 1.501 122.719 121.223 -0.009 0.000 2.276 127 L HA 0.523 4.785 4.340 -0.131 0.000 0.286 127 L C -0.664 176.195 176.870 -0.018 0.000 1.061 127 L CA -0.214 54.620 54.840 -0.012 0.000 0.807 127 L CB 0.588 42.633 42.059 -0.022 0.000 1.177 127 L HN 0.574 nan 8.230 nan 0.000 0.429 128 L N 5.096 126.313 121.223 -0.010 0.000 2.385 128 L HA 0.237 4.499 4.340 -0.131 0.000 0.281 128 L C -0.412 176.430 176.870 -0.047 0.000 1.106 128 L CA 0.023 54.847 54.840 -0.028 0.000 0.856 128 L CB 0.151 42.208 42.059 -0.003 0.000 1.186 128 L HN 0.601 nan 8.230 nan 0.000 0.453 129 D N 1.949 122.311 120.400 -0.063 0.000 2.446 129 D HA 0.102 4.664 4.640 -0.131 0.000 0.251 129 D C 1.214 177.466 176.300 -0.080 0.000 1.137 129 D CA -0.418 53.542 54.000 -0.066 0.000 0.890 129 D CB 1.350 42.112 40.800 -0.062 0.000 1.071 129 D HN 0.561 nan 8.370 nan 0.000 0.528 130 T N -0.284 114.221 114.554 -0.082 0.000 3.007 130 T HA 0.001 4.273 4.350 -0.131 0.000 0.270 130 T C 1.665 176.320 174.700 -0.075 0.000 1.107 130 T CA 0.660 62.708 62.100 -0.088 0.000 1.118 130 T CB 0.020 68.839 68.868 -0.082 0.000 0.889 130 T HN 0.302 nan 8.240 nan 0.000 0.506 131 G N 0.528 109.286 108.800 -0.070 0.000 3.088 131 G HA2 0.519 4.401 3.960 -0.131 0.000 0.212 131 G HA3 0.519 4.401 3.960 -0.131 0.000 0.212 131 G C 0.325 175.186 174.900 -0.066 0.000 1.173 131 G CA -0.025 45.035 45.100 -0.065 0.000 0.779 131 G HN 0.813 nan 8.290 nan 0.000 0.540 132 A N 0.187 122.966 122.820 -0.068 0.000 2.303 132 A HA 0.557 4.799 4.320 -0.131 0.000 0.320 132 A C 0.549 178.097 177.584 -0.060 0.000 1.192 132 A CA -0.517 51.481 52.037 -0.065 0.000 0.821 132 A CB 1.060 20.021 19.000 -0.064 0.000 1.188 132 A HN 0.029 nan 8.150 nan 0.000 0.492 133 D N 0.830 121.202 120.400 -0.047 0.000 2.144 133 D HA -0.025 4.537 4.640 -0.131 0.000 0.200 133 D C 0.027 176.307 176.300 -0.034 0.000 0.978 133 D CA 1.570 55.549 54.000 -0.035 0.000 0.833 133 D CB 0.285 41.075 40.800 -0.016 0.000 0.961 133 D HN 0.619 nan 8.370 nan 0.000 0.470 134 D N -0.898 119.484 120.400 -0.030 0.000 2.497 134 D HA 0.299 4.861 4.640 -0.131 0.000 0.243 134 D C -0.403 175.881 176.300 -0.027 0.000 1.039 134 D CA -0.353 53.636 54.000 -0.019 0.000 1.052 134 D CB 1.526 42.326 40.800 -0.001 0.000 1.344 134 D HN -0.280 nan 8.370 nan 0.000 0.553 135 T N 0.456 115.000 114.554 -0.016 0.000 2.771 135 T HA 0.487 4.759 4.350 -0.131 0.000 0.281 135 T C -0.347 174.349 174.700 -0.007 0.000 0.982 135 T CA -0.506 61.582 62.100 -0.019 0.000 0.978 135 T CB 1.002 69.860 68.868 -0.017 0.000 0.930 135 T HN 0.036 nan 8.240 nan 0.000 0.447 136 V N 5.442 125.346 119.914 -0.015 0.000 2.443 136 V HA 0.505 4.547 4.120 -0.131 0.000 0.293 136 V C -0.621 175.462 176.094 -0.018 0.000 1.021 136 V CA -0.919 61.373 62.300 -0.012 0.000 0.848 136 V CB 1.474 33.285 31.823 -0.021 0.000 0.998 136 V HN 0.721 nan 8.190 nan 0.000 0.424 137 I N 2.519 123.079 120.570 -0.017 0.000 2.530 137 I HA 0.499 4.591 4.170 -0.131 0.000 0.297 137 I C 0.530 176.628 176.117 -0.031 0.000 1.011 137 I CA -0.774 60.510 61.300 -0.027 0.000 1.107 137 I CB 1.887 39.866 38.000 -0.034 0.000 1.285 137 I HN 0.579 nan 8.210 nan 0.000 0.436 138 E N 3.122 123.303 120.200 -0.032 0.000 2.438 138 E HA -0.037 4.235 4.350 -0.131 0.000 0.261 138 E C 0.298 176.873 176.600 -0.041 0.000 1.103 138 E CA 0.052 56.433 56.400 -0.032 0.000 0.959 138 E CB 0.627 30.312 29.700 -0.026 0.000 0.958 138 E HN 0.356 nan 8.360 nan 0.000 0.447 142 L N 1.335 122.421 121.223 -0.228 0.000 2.410 142 L HA 0.418 4.679 4.340 -0.131 0.000 0.273 142 L C -1.494 175.259 176.870 -0.195 0.000 1.152 142 L CA -1.139 53.491 54.840 -0.351 0.000 0.855 142 L CB 0.366 41.929 42.059 -0.825 0.000 1.129 142 L HN 0.163 nan 8.230 nan 0.000 0.463 143 P HA 0.532 nan 4.420 nan 0.000 0.276 143 P C -0.162 177.236 177.300 0.162 0.000 1.252 143 P CA -0.140 62.990 63.100 0.050 0.000 0.802 143 P CB 1.068 32.788 31.700 0.033 0.000 1.035 147 K N 1.188 121.615 120.400 0.045 0.000 2.375 147 K HA 0.681 4.923 4.320 -0.131 0.000 0.249 147 K C -2.781 173.949 176.600 0.217 0.000 0.942 147 K CA -1.816 54.463 56.287 -0.015 0.000 0.806 147 K CB 2.839 35.314 32.500 -0.042 0.000 1.227 147 K HN -0.057 nan 8.250 nan 0.000 0.430 148 P HA 0.136 nan 4.420 nan 0.000 0.272 148 P C -1.155 176.221 177.300 0.126 0.000 1.223 148 P CA -0.217 63.028 63.100 0.242 0.000 0.784 148 P CB 1.014 32.830 31.700 0.193 0.000 0.923 152 G N 1.554 110.023 108.800 -0.552 0.000 2.473 152 G HA2 0.902 4.783 3.960 -0.131 0.000 0.321 152 G HA3 0.902 4.783 3.960 -0.131 0.000 0.321 152 G C -0.604 173.957 174.900 -0.564 0.000 1.200 152 G CA -0.403 43.977 45.100 -1.199 0.000 0.963 152 G HN 1.274 nan 8.290 nan 0.000 0.483 153 G N -0.724 107.792 108.800 -0.475 0.000 2.677 153 G HA2 0.485 4.366 3.960 -0.131 0.000 0.283 153 G HA3 0.485 4.366 3.960 -0.131 0.000 0.283 153 G C -0.344 174.424 174.900 -0.219 0.000 1.221 153 G CA -0.865 44.071 45.100 -0.275 0.000 0.851 153 G HN 0.677 nan 8.290 nan 0.000 0.504 157 F N 0.832 120.778 119.950 -0.007 0.000 2.522 157 F HA 0.758 5.207 4.527 -0.129 0.000 0.324 157 F C 0.619 176.417 175.800 -0.003 0.000 1.077 157 F CA -0.813 57.184 58.000 -0.005 0.000 0.944 157 F CB 2.053 41.053 39.000 -0.000 0.000 1.175 157 F HN 0.547 nan 8.300 nan 0.000 0.468 158 I N -0.476 120.177 120.570 0.137 0.000 2.797 158 I HA 0.597 4.689 4.170 -0.131 0.000 0.307 158 I C -0.920 175.262 176.117 0.108 0.000 1.033 158 I CA -1.093 60.263 61.300 0.093 0.000 1.071 158 I CB 2.068 40.087 38.000 0.032 0.000 1.255 158 I HN 0.470 nan 8.210 nan 0.000 0.445 159 K N 3.867 124.313 120.400 0.077 0.000 2.172 159 K HA 0.681 4.922 4.320 -0.131 0.000 0.276 159 K C -0.858 175.765 176.600 0.038 0.000 1.013 159 K CA -0.597 55.732 56.287 0.069 0.000 0.913 159 K CB 1.550 34.087 32.500 0.062 0.000 1.055 159 K HN 0.699 nan 8.250 nan 0.000 0.461 160 V N 0.502 120.440 119.914 0.040 0.000 3.160 160 V HA 0.625 4.666 4.120 -0.131 0.000 0.310 160 V C -1.179 174.909 176.094 -0.009 0.000 1.181 160 V CA -1.262 61.041 62.300 0.004 0.000 1.047 160 V CB 1.860 33.696 31.823 0.022 0.000 1.068 160 V HN 0.783 nan 8.190 nan 0.000 0.441 161 R N 1.544 121.988 120.500 -0.093 0.000 2.295 161 R HA 0.478 4.739 4.340 -0.131 0.000 0.324 161 R C -0.688 175.583 176.300 -0.048 0.000 0.968 161 R CA -0.452 55.542 56.100 -0.177 0.000 0.837 161 R CB 1.862 31.712 30.300 -0.750 0.000 1.133 161 R HN 0.895 nan 8.270 nan 0.000 0.450 162 Q N 3.553 123.365 119.800 0.020 0.000 2.322 162 Q HA 0.178 4.439 4.340 -0.131 0.000 0.256 162 Q C -1.380 174.583 176.000 -0.061 0.000 0.960 162 Q CA -0.296 55.530 55.803 0.037 0.000 0.934 162 Q CB 0.645 29.421 28.738 0.062 0.000 1.200 162 Q HN 0.504 nan 8.270 nan 0.000 0.435 163 Y N 2.378 122.742 120.300 0.106 0.000 2.377 163 Y HA 0.317 4.788 4.550 -0.132 0.000 0.339 163 Y C -0.199 175.745 175.900 0.073 0.000 1.011 163 Y CA -0.725 57.439 58.100 0.107 0.000 1.093 163 Y CB 1.560 40.062 38.460 0.070 0.000 1.201 163 Y HN 0.602 nan 8.280 nan 0.000 0.455 164 D N 2.194 122.713 120.400 0.198 0.000 2.268 164 D HA 0.186 4.747 4.640 -0.131 0.000 0.249 164 D C -0.359 176.013 176.300 0.120 0.000 1.008 164 D CA -0.265 53.813 54.000 0.130 0.000 0.939 164 D CB 1.230 42.082 40.800 0.087 0.000 1.170 164 D HN 0.468 nan 8.370 nan 0.000 0.468 165 Q N 0.134 119.986 119.800 0.087 0.000 2.463 165 Q HA -0.161 4.100 4.340 -0.131 0.000 0.299 165 Q C -0.617 175.422 176.000 0.066 0.000 1.353 165 Q CA 0.619 56.463 55.803 0.068 0.000 0.828 165 Q CB -1.145 27.630 28.738 0.061 0.000 1.157 165 Q HN 0.408 nan 8.270 nan 0.000 0.436 166 I N 1.499 122.107 120.570 0.064 0.000 2.315 166 I HA 0.270 4.362 4.170 -0.131 0.000 0.291 166 I C -1.825 174.307 176.117 0.026 0.000 1.006 166 I CA -2.421 58.903 61.300 0.040 0.000 1.265 166 I CB 0.764 38.781 38.000 0.029 0.000 1.387 166 I HN -0.131 nan 8.210 nan 0.000 0.475 167 P HA 0.199 nan 4.420 nan 0.000 0.271 167 P C -0.676 176.631 177.300 0.011 0.000 1.216 167 P CA -0.085 63.026 63.100 0.018 0.000 0.771 167 P CB 0.822 32.532 31.700 0.017 0.000 0.864 168 V N 2.857 122.781 119.914 0.017 0.000 2.509 168 V HA 0.203 4.245 4.120 -0.131 0.000 0.289 168 V C -0.018 176.095 176.094 0.033 0.000 1.026 168 V CA -0.551 61.758 62.300 0.016 0.000 0.872 168 V CB 1.474 33.302 31.823 0.009 0.000 1.017 168 V HN 0.486 nan 8.190 nan 0.000 0.436 169 E N 4.168 124.391 120.200 0.038 0.000 2.229 169 E HA 0.627 4.899 4.350 -0.131 0.000 0.283 169 E C -0.928 175.720 176.600 0.080 0.000 1.030 169 E CA -0.143 56.295 56.400 0.063 0.000 0.836 169 E CB 1.079 30.809 29.700 0.049 0.000 1.068 169 E HN 0.595 nan 8.360 nan 0.000 0.401 173 H N 1.545 120.672 119.070 0.095 0.000 2.517 173 H HA 0.517 4.995 4.556 -0.130 0.000 0.317 173 H C 0.085 175.451 175.328 0.064 0.000 1.080 173 H CA -0.140 55.968 56.048 0.099 0.000 1.301 173 H CB 1.148 31.011 29.762 0.168 0.000 1.425 173 H HN -0.025 nan 8.280 nan 0.000 0.471 174 K N 2.151 122.629 120.400 0.131 0.000 2.322 174 K HA 0.615 4.857 4.320 -0.131 0.000 0.283 174 K C -0.384 176.264 176.600 0.081 0.000 1.042 174 K CA -0.399 55.937 56.287 0.083 0.000 0.958 174 K CB 1.076 33.606 32.500 0.050 0.000 0.984 174 K HN 0.662 nan 8.250 nan 0.000 0.473 175 A N 3.269 126.123 122.820 0.057 0.000 2.527 175 A HA 0.809 5.050 4.320 -0.131 0.000 0.293 175 A C -1.414 176.190 177.584 0.033 0.000 1.117 175 A CA -0.817 51.243 52.037 0.038 0.000 0.723 175 A CB 1.345 20.355 19.000 0.016 0.000 1.313 175 A HN 0.777 nan 8.150 nan 0.000 0.411 176 I N 0.201 120.791 120.570 0.032 0.000 2.627 176 I HA 0.661 4.752 4.170 -0.131 0.000 0.288 176 I C -0.192 175.947 176.117 0.038 0.000 1.202 176 I CA 0.490 61.811 61.300 0.035 0.000 1.050 176 I CB 1.685 39.708 38.000 0.038 0.000 1.264 176 I HN 1.324 nan 8.210 nan 0.000 0.429 177 G N 3.686 112.510 108.800 0.039 0.000 2.428 177 G HA2 0.297 4.179 3.960 -0.131 0.000 0.305 177 G HA3 0.297 4.179 3.960 -0.131 0.000 0.305 177 G C -1.309 173.624 174.900 0.055 0.000 1.260 177 G CA -0.515 44.612 45.100 0.045 0.000 0.853 177 G HN 0.422 nan 8.290 nan 0.000 0.480 178 T N 0.423 115.010 114.554 0.056 0.000 2.851 178 T HA 0.509 4.781 4.350 -0.131 0.000 0.298 178 T C -0.206 174.536 174.700 0.069 0.000 0.977 178 T CA 0.086 62.230 62.100 0.074 0.000 1.126 178 T CB 1.238 70.146 68.868 0.066 0.000 0.916 178 T HN 0.547 nan 8.240 nan 0.000 0.529 179 V N 5.086 125.063 119.914 0.105 0.000 2.588 179 V HA 0.444 4.485 4.120 -0.131 0.000 0.304 179 V C -0.265 175.911 176.094 0.137 0.000 1.042 179 V CA -0.904 61.448 62.300 0.087 0.000 0.877 179 V CB 1.730 33.583 31.823 0.050 0.000 0.996 179 V HN 0.710 nan 8.190 nan 0.000 0.425 180 L N 5.033 126.308 121.223 0.088 0.000 2.295 180 L HA 0.687 4.949 4.340 -0.131 0.000 0.285 180 L C -0.681 176.226 176.870 0.063 0.000 1.035 180 L CA -0.758 54.135 54.840 0.088 0.000 0.806 180 L CB 1.786 43.875 42.059 0.050 0.000 1.214 180 L HN 0.329 nan 8.230 nan 0.000 0.426 181 V N 2.209 122.166 119.914 0.072 0.000 2.448 181 V HA 0.938 4.980 4.120 -0.131 0.000 0.295 181 V C 0.347 176.427 176.094 -0.025 0.000 1.025 181 V CA -0.236 62.073 62.300 0.016 0.000 0.859 181 V CB 1.434 33.270 31.823 0.021 0.000 0.988 181 V HN 1.008 nan 8.190 nan 0.000 0.431 182 G N 5.080 113.861 108.800 -0.031 0.000 2.342 182 G HA2 0.451 4.333 3.960 -0.131 0.000 0.297 182 G HA3 0.451 4.333 3.960 -0.131 0.000 0.297 182 G C -3.186 171.698 174.900 -0.026 0.000 1.313 182 G CA -0.595 44.484 45.100 -0.034 0.000 0.830 182 G HN 0.382 nan 8.290 nan 0.000 0.506 183 P HA 0.187 nan 4.420 nan 0.000 0.226 183 P C 0.299 177.590 177.300 -0.016 0.000 1.783 183 P CA 0.248 63.340 63.100 -0.014 0.000 0.980 183 P CB -0.150 31.546 31.700 -0.006 0.000 1.967 184 T N 2.411 116.952 114.554 -0.022 0.000 2.907 184 T HA 0.204 4.476 4.350 -0.131 0.000 0.298 184 T C -1.003 173.681 174.700 -0.026 0.000 1.017 184 T CA -1.757 60.325 62.100 -0.029 0.000 1.118 184 T CB 0.500 69.348 68.868 -0.033 0.000 0.948 184 T HN 0.110 nan 8.240 nan 0.000 0.531 185 P HA 0.090 nan 4.420 nan 0.000 0.229 185 P C -0.240 177.047 177.300 -0.022 0.000 1.160 185 P CA 0.428 63.515 63.100 -0.022 0.000 0.777 185 P CB 0.234 31.915 31.700 -0.032 0.000 0.814 186 V N 0.490 120.386 119.914 -0.030 0.000 2.808 186 V HA 0.246 4.287 4.120 -0.131 0.000 0.308 186 V C -0.288 175.789 176.094 -0.028 0.000 1.099 186 V CA -1.056 61.228 62.300 -0.026 0.000 0.920 186 V CB 1.960 33.764 31.823 -0.031 0.000 1.014 186 V HN -0.105 nan 8.190 nan 0.000 0.425 187 N N 3.420 122.106 118.700 -0.023 0.000 2.483 187 N HA 0.465 5.126 4.740 -0.131 0.000 0.264 187 N C -0.758 174.737 175.510 -0.025 0.000 1.197 187 N CA 0.227 53.263 53.050 -0.023 0.000 0.927 187 N CB 1.150 39.626 38.487 -0.019 0.000 1.065 187 N HN 0.575 nan 8.380 nan 0.000 0.461 188 I N 3.029 123.581 120.570 -0.029 0.000 2.466 188 I HA 0.283 4.374 4.170 -0.131 0.000 0.289 188 I C -0.346 175.750 176.117 -0.035 0.000 1.026 188 I CA -0.705 60.574 61.300 -0.035 0.000 1.078 188 I CB 1.739 39.713 38.000 -0.043 0.000 1.249 188 I HN 0.163 nan 8.210 nan 0.000 0.429 189 I N 5.446 125.992 120.570 -0.039 0.000 2.304 189 I HA 0.391 4.483 4.170 -0.131 0.000 0.291 189 I C 0.826 176.902 176.117 -0.069 0.000 1.018 189 I CA 0.092 61.362 61.300 -0.049 0.000 1.260 189 I CB 0.639 38.609 38.000 -0.049 0.000 1.390 189 I HN 0.620 nan 8.210 nan 0.000 0.475 190 G N 5.694 114.451 108.800 -0.072 0.000 2.613 190 G HA2 0.420 4.301 3.960 -0.131 0.000 0.303 190 G HA3 0.420 4.301 3.960 -0.131 0.000 0.303 190 G C 0.841 175.672 174.900 -0.115 0.000 1.312 190 G CA -0.552 44.497 45.100 -0.084 0.000 1.036 190 G HN 0.564 nan 8.290 nan 0.000 0.513 191 R N 0.137 120.564 120.500 -0.121 0.000 2.127 191 R HA -0.142 4.120 4.340 -0.131 0.000 0.238 191 R C 2.429 178.613 176.300 -0.194 0.000 1.134 191 R CA 1.483 57.479 56.100 -0.174 0.000 0.975 191 R CB -0.204 30.005 30.300 -0.152 0.000 0.865 191 R HN 0.703 nan 8.270 nan 0.000 0.447 192 N N 1.385 120.015 118.700 -0.116 0.000 2.137 192 N HA -0.208 4.453 4.740 -0.131 0.000 0.190 192 N C 1.538 176.980 175.510 -0.113 0.000 1.017 192 N CA 1.593 54.592 53.050 -0.086 0.000 0.859 192 N CB -0.292 38.180 38.487 -0.026 0.000 1.002 192 N HN 0.310 nan 8.380 nan 0.000 0.428 193 L N -0.253 120.896 121.223 -0.123 0.000 2.357 193 L HA 0.202 4.464 4.340 -0.131 0.000 0.211 193 L C 2.499 179.246 176.870 -0.204 0.000 1.075 193 L CA 0.023 54.788 54.840 -0.125 0.000 0.830 193 L CB -0.223 41.788 42.059 -0.080 0.000 0.996 193 L HN -0.012 nan 8.230 nan 0.000 0.467 194 L N 0.334 121.407 121.223 -0.250 0.000 2.079 194 L HA -0.217 4.044 4.340 -0.131 0.000 0.210 194 L C 2.830 179.442 176.870 -0.430 0.000 1.081 194 L CA 2.035 56.669 54.840 -0.343 0.000 0.752 194 L CB -1.079 40.791 42.059 -0.315 0.000 0.896 194 L HN 0.462 nan 8.230 nan 0.000 0.433 195 T N -3.420 110.817 114.554 -0.528 0.000 2.821 195 T HA -0.224 4.047 4.350 -0.131 0.000 0.267 195 T C 1.760 176.171 174.700 -0.481 0.000 1.046 195 T CA 1.024 62.627 62.100 -0.829 0.000 1.139 195 T CB -0.313 67.559 68.868 -1.661 0.000 0.871 195 T HN 0.397 nan 8.240 nan 0.000 0.454 196 Q N 1.036 120.669 119.800 -0.279 0.000 2.167 196 Q HA 0.085 4.347 4.340 -0.131 0.000 0.202 196 Q C 2.310 178.270 176.000 -0.066 0.000 0.970 196 Q CA 1.310 57.069 55.803 -0.074 0.000 0.855 196 Q CB -0.455 28.266 28.738 -0.028 0.000 0.911 196 Q HN 0.841 nan 8.270 nan 0.000 0.438 197 I N -3.112 117.353 120.570 -0.176 0.000 3.810 197 I HA 0.333 4.425 4.170 -0.131 0.000 0.322 197 I C 0.723 176.675 176.117 -0.274 0.000 1.288 197 I CA 0.114 61.290 61.300 -0.206 0.000 1.143 197 I CB -0.558 37.235 38.000 -0.345 0.000 1.012 197 I HN 0.071 nan 8.210 nan 0.000 0.423 201 L N 1.723 122.936 121.223 -0.017 0.000 2.307 201 L HA 0.682 4.944 4.340 -0.131 0.000 0.282 201 L C -0.316 176.590 176.870 0.060 0.000 1.051 201 L CA -0.747 54.115 54.840 0.037 0.000 0.804 201 L CB 1.174 43.276 42.059 0.072 0.000 1.197 201 L HN 0.713 nan 8.230 nan 0.000 0.431 202 N N 2.819 121.580 118.700 0.101 0.000 2.310 202 N HA 0.737 5.399 4.740 -0.131 0.000 0.292 202 N C -1.226 174.395 175.510 0.186 0.000 1.049 202 N CA -0.469 52.614 53.050 0.055 0.000 0.849 202 N CB 2.040 40.542 38.487 0.025 0.000 1.532 202 N HN 0.405 nan 8.380 nan 0.000 0.479 203 F N 0.000 119.890 119.950 -0.101 0.000 2.286 203 F HA 0.000 4.450 4.527 -0.128 0.000 0.279 203 F CA 0.000 57.915 58.000 -0.142 0.000 1.383 203 F CB 0.000 38.842 39.000 -0.264 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574