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 2j87_1_B DATA FIRST_RESID 4 DATA SEQUENCE GHIQLIIGPM FSGKSTELIR RVRRYQIAQY KCVTIKYSND NXXXXXXXXH DATA SEQUENCE DKNNFEALEA TKLCDVLQSI TDFSVIGIDE GQFFPDIVEF CERMANEGKI DATA SEQUENCE VIVAALDGTF QRKPFNNILN LLILSEMVVK LTAVCMKCFK EASFSKRLGE DATA SEQUENCE ETEIEIIGGN DMYQSVCRKC YVG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 4 G C 0.000 174.985 174.900 0.141 0.000 0.946 4 G CA 0.000 45.139 45.100 0.064 0.000 0.502 5 H N -1.631 117.428 119.070 -0.019 0.000 3.093 5 H HA 0.569 5.119 4.556 -0.010 0.000 0.312 5 H C -2.097 173.211 175.328 -0.032 0.000 1.213 5 H CA -0.760 55.280 56.048 -0.014 0.000 1.366 5 H CB 0.596 30.364 29.762 0.011 0.000 1.998 5 H HN 0.618 nan 8.280 nan 0.000 0.522 6 I N 4.287 124.717 120.570 -0.234 0.000 2.466 6 I HA 0.305 4.468 4.170 -0.012 0.000 0.289 6 I C -0.363 175.641 176.117 -0.189 0.000 1.026 6 I CA -0.631 60.496 61.300 -0.289 0.000 1.078 6 I CB 1.943 39.874 38.000 -0.115 0.000 1.249 6 I HN 0.558 nan 8.210 nan 0.000 0.429 7 Q N 5.298 124.960 119.800 -0.230 0.000 2.215 7 Q HA 0.694 5.027 4.340 -0.012 0.000 0.256 7 Q C -1.217 174.756 176.000 -0.045 0.000 0.972 7 Q CA -0.838 54.935 55.803 -0.050 0.000 0.889 7 Q CB 2.998 31.730 28.738 -0.010 0.000 1.281 7 Q HN 0.392 nan 8.270 nan 0.000 0.456 8 L N 2.031 123.246 121.223 -0.014 0.000 2.505 8 L HA 0.565 4.898 4.340 -0.012 0.000 0.259 8 L C -2.005 174.853 176.870 -0.019 0.000 0.952 8 L CA -0.624 54.203 54.840 -0.023 0.000 0.840 8 L CB 2.098 44.145 42.059 -0.020 0.000 1.358 8 L HN 0.649 nan 8.230 nan 0.000 0.409 9 I N 5.144 125.696 120.570 -0.031 0.000 2.582 9 I HA 0.576 4.739 4.170 -0.012 0.000 0.292 9 I C 0.241 176.327 176.117 -0.051 0.000 1.066 9 I CA -0.172 61.106 61.300 -0.035 0.000 1.053 9 I CB 1.977 39.956 38.000 -0.034 0.000 1.241 9 I HN 0.590 nan 8.210 nan 0.000 0.421 10 I N 1.191 121.729 120.570 -0.053 0.000 3.631 10 I HA 1.097 5.260 4.170 -0.012 0.000 0.294 10 I C 0.192 176.265 176.117 -0.074 0.000 1.154 10 I CA -1.038 60.222 61.300 -0.066 0.000 1.092 10 I CB 1.793 39.762 38.000 -0.052 0.000 1.367 10 I HN 0.787 nan 8.210 nan 0.000 0.470 11 G N 0.443 109.195 108.800 -0.080 0.000 2.423 11 G HA2 0.119 4.072 3.960 -0.012 0.000 0.684 11 G HA3 0.119 4.072 3.960 -0.012 0.000 0.684 11 G C -3.271 171.570 174.900 -0.098 0.000 1.309 11 G CA -0.439 44.600 45.100 -0.101 0.000 0.950 11 G HN 0.638 nan 8.290 nan 0.000 0.587 12 P HA 0.353 nan 4.420 nan 0.000 0.312 12 P C 0.583 177.778 177.300 -0.176 0.000 1.307 12 P CA -0.268 62.779 63.100 -0.089 0.000 0.738 12 P CB 0.377 32.055 31.700 -0.037 0.000 1.422 13 M N -2.108 117.306 119.600 -0.310 0.000 2.267 13 M HA 0.231 4.704 4.480 -0.012 0.000 0.303 13 M C 0.403 176.383 176.300 -0.533 0.000 1.164 13 M CA -0.090 54.850 55.300 -0.599 0.000 1.060 13 M CB -0.277 31.681 32.600 -1.071 0.000 1.455 13 M HN 0.238 nan 8.290 nan 0.000 0.483 14 F N -2.124 117.813 119.950 -0.021 0.000 2.945 14 F HA -0.312 4.208 4.527 -0.013 0.000 0.334 14 F C 1.600 177.381 175.800 -0.033 0.000 0.683 14 F CA 0.868 58.855 58.000 -0.021 0.000 1.044 14 F CB -2.707 36.288 39.000 -0.007 0.000 1.478 14 F HN 0.619 nan 8.300 nan 0.000 0.324 15 S N -0.335 115.389 115.700 0.039 0.000 2.400 15 S HA 0.165 4.628 4.470 -0.012 0.000 0.232 15 S C 2.083 176.685 174.600 0.002 0.000 1.025 15 S CA 1.679 59.880 58.200 0.001 0.000 0.993 15 S CB -0.577 62.591 63.200 -0.053 0.000 0.808 15 S HN 1.539 nan 8.310 nan 0.000 0.478 16 G N 0.821 109.623 108.800 0.003 0.000 2.131 16 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.201 16 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.201 16 G C 0.632 175.516 174.900 -0.027 0.000 1.000 16 G CA 0.378 45.475 45.100 -0.005 0.000 0.680 16 G HN 0.415 nan 8.290 nan 0.000 0.514 17 K N 0.955 121.326 120.400 -0.047 0.000 1.965 17 K HA -0.130 4.183 4.320 -0.012 0.000 0.218 17 K C 2.912 179.481 176.600 -0.051 0.000 1.048 17 K CA 2.073 58.326 56.287 -0.058 0.000 0.960 17 K CB -0.599 31.848 32.500 -0.088 0.000 0.732 17 K HN 0.629 nan 8.250 nan 0.000 0.444 18 S N 1.045 116.708 115.700 -0.062 0.000 2.400 18 S HA -0.217 4.246 4.470 -0.012 0.000 0.234 18 S C 2.091 176.664 174.600 -0.046 0.000 1.049 18 S CA 2.184 60.349 58.200 -0.058 0.000 1.039 18 S CB -1.137 62.009 63.200 -0.090 0.000 0.856 18 S HN 0.297 nan 8.310 nan 0.000 0.465 19 T N 1.714 116.242 114.554 -0.043 0.000 2.812 19 T HA -0.025 4.318 4.350 -0.012 0.000 0.264 19 T C 1.784 176.476 174.700 -0.013 0.000 1.042 19 T CA 1.443 63.525 62.100 -0.030 0.000 1.140 19 T CB -0.406 68.448 68.868 -0.025 0.000 0.870 19 T HN 0.611 nan 8.240 nan 0.000 0.445 20 E N 1.548 121.740 120.200 -0.013 0.000 2.017 20 E HA -0.125 4.218 4.350 -0.012 0.000 0.193 20 E C 2.057 178.661 176.600 0.007 0.000 0.997 20 E CA 0.844 57.242 56.400 -0.002 0.000 0.804 20 E CB -0.746 28.950 29.700 -0.007 0.000 0.757 20 E HN 0.257 nan 8.360 nan 0.000 0.448 21 L N 0.940 122.162 121.223 -0.001 0.000 2.011 21 L HA -0.248 4.085 4.340 -0.012 0.000 0.225 21 L C 2.408 179.292 176.870 0.024 0.000 1.084 21 L CA 2.611 57.454 54.840 0.007 0.000 0.791 21 L CB -1.408 40.649 42.059 -0.003 0.000 0.898 21 L HN 0.520 nan 8.230 nan 0.000 0.440 22 I N -0.393 120.191 120.570 0.023 0.000 2.151 22 I HA -0.312 3.851 4.170 -0.012 0.000 0.243 22 I C 2.684 178.828 176.117 0.045 0.000 1.080 22 I CA 2.128 63.451 61.300 0.038 0.000 1.339 22 I CB -0.667 37.355 38.000 0.037 0.000 1.039 22 I HN 0.470 nan 8.210 nan 0.000 0.409 23 R N 0.526 121.046 120.500 0.032 0.000 2.096 23 R HA -0.222 4.111 4.340 -0.012 0.000 0.240 23 R C 2.556 178.889 176.300 0.056 0.000 1.139 23 R CA 2.041 58.161 56.100 0.034 0.000 0.952 23 R CB -0.337 29.976 30.300 0.020 0.000 0.854 23 R HN 0.412 nan 8.270 nan 0.000 0.436 24 R N -0.336 120.204 120.500 0.067 0.000 2.120 24 R HA -0.090 4.243 4.340 -0.012 0.000 0.234 24 R C 2.216 178.631 176.300 0.192 0.000 1.123 24 R CA 1.416 57.586 56.100 0.117 0.000 0.975 24 R CB -0.052 30.306 30.300 0.097 0.000 0.866 24 R HN 0.160 nan 8.270 nan 0.000 0.446 25 V N 0.185 120.178 119.914 0.132 0.000 2.302 25 V HA -0.158 3.955 4.120 -0.012 0.000 0.243 25 V C 2.313 178.520 176.094 0.188 0.000 1.036 25 V CA 1.320 63.709 62.300 0.148 0.000 1.020 25 V CB -0.507 31.369 31.823 0.089 0.000 0.657 25 V HN 0.244 nan 8.190 nan 0.000 0.453 26 R N -0.138 120.436 120.500 0.123 0.000 2.113 26 R HA -0.227 4.106 4.340 -0.012 0.000 0.244 26 R C 2.575 178.926 176.300 0.086 0.000 1.142 26 R CA 1.952 58.111 56.100 0.098 0.000 0.953 26 R CB -0.324 30.010 30.300 0.057 0.000 0.860 26 R HN 0.425 nan 8.270 nan 0.000 0.438 27 R N -0.966 119.568 120.500 0.057 0.000 2.189 27 R HA -0.271 4.062 4.340 -0.012 0.000 0.252 27 R C 2.172 178.394 176.300 -0.131 0.000 1.134 27 R CA 2.530 58.599 56.100 -0.050 0.000 0.954 27 R CB -0.576 29.669 30.300 -0.092 0.000 0.890 27 R HN 0.358 nan 8.270 nan 0.000 0.443 28 Y N -0.170 120.053 120.300 -0.127 0.000 2.243 28 Y HA -0.137 4.409 4.550 -0.006 0.000 0.293 28 Y C 2.706 178.574 175.900 -0.054 0.000 1.124 28 Y CA 1.265 59.170 58.100 -0.325 0.000 1.159 28 Y CB -0.420 37.794 38.460 -0.410 0.000 1.008 28 Y HN 0.188 nan 8.280 nan 0.000 0.527 29 Q N 0.187 120.151 119.800 0.274 0.000 2.030 29 Q HA -0.244 4.089 4.340 -0.012 0.000 0.204 29 Q C 1.970 178.123 176.000 0.255 0.000 0.986 29 Q CA 1.926 57.935 55.803 0.342 0.000 0.843 29 Q CB -0.410 28.502 28.738 0.289 0.000 0.904 29 Q HN 0.472 nan 8.270 nan 0.000 0.420 30 I N 0.267 120.921 120.570 0.140 0.000 3.241 30 I HA -0.065 4.098 4.170 -0.012 0.000 0.280 30 I C 0.929 177.104 176.117 0.096 0.000 1.320 30 I CA 0.695 62.052 61.300 0.094 0.000 1.413 30 I CB -0.122 37.904 38.000 0.044 0.000 1.060 30 I HN 0.221 nan 8.210 nan 0.000 0.500 31 A N 0.076 122.976 122.820 0.133 0.000 2.460 31 A HA 0.273 4.586 4.320 -0.012 0.000 0.258 31 A C 0.299 178.080 177.584 0.328 0.000 1.300 31 A CA -0.253 51.891 52.037 0.178 0.000 0.913 31 A CB -0.199 18.860 19.000 0.099 0.000 1.031 31 A HN 0.432 nan 8.150 nan 0.000 0.512 32 Q N -1.297 118.687 119.800 0.307 0.000 2.455 32 Q HA -0.208 4.125 4.340 -0.012 0.000 0.343 32 Q C -1.322 174.862 176.000 0.307 0.000 1.458 32 Q CA 1.035 57.011 55.803 0.287 0.000 0.923 32 Q CB -2.731 26.105 28.738 0.163 0.000 1.149 32 Q HN 0.638 nan 8.270 nan 0.000 0.357 33 Y N 0.007 120.409 120.300 0.171 0.000 2.549 33 Y HA 0.387 4.932 4.550 -0.007 0.000 0.339 33 Y C 0.902 176.801 175.900 -0.001 0.000 1.053 33 Y CA -1.212 56.953 58.100 0.108 0.000 1.105 33 Y CB 1.183 39.769 38.460 0.210 0.000 1.258 33 Y HN -0.089 nan 8.280 nan 0.000 0.478 34 K N 2.451 122.834 120.400 -0.028 0.000 2.228 34 K HA 0.263 4.576 4.320 -0.012 0.000 0.284 34 K C -1.090 175.673 176.600 0.272 0.000 1.088 34 K CA 0.128 56.290 56.287 -0.209 0.000 0.941 34 K CB -0.419 31.848 32.500 -0.389 0.000 1.158 34 K HN 0.534 nan 8.250 nan 0.000 0.438 35 C N 2.102 121.673 119.300 0.452 0.000 2.493 35 C HA 0.672 5.125 4.460 -0.012 0.000 0.326 35 C C 0.242 175.458 174.990 0.378 0.000 1.200 35 C CA -0.981 58.312 59.018 0.459 0.000 1.739 35 C CB 1.675 29.666 27.740 0.418 0.000 2.300 35 C HN 0.590 nan 8.230 nan 0.000 0.500 36 V N 2.117 122.051 119.914 0.033 0.000 3.114 36 V HA 0.805 4.918 4.120 -0.012 0.000 0.308 36 V C -0.950 175.073 176.094 -0.118 0.000 1.168 36 V CA -0.007 62.142 62.300 -0.251 0.000 1.015 36 V CB 2.865 34.182 31.823 -0.843 0.000 1.050 36 V HN 0.979 nan 8.190 nan 0.000 0.433 37 T N 6.241 120.728 114.554 -0.111 0.000 2.890 37 T HA 0.586 4.929 4.350 -0.012 0.000 0.295 37 T C -0.494 174.166 174.700 -0.066 0.000 0.993 37 T CA -0.093 61.975 62.100 -0.053 0.000 0.979 37 T CB 0.866 69.738 68.868 0.006 0.000 0.967 37 T HN 0.560 nan 8.240 nan 0.000 0.441 38 I N 3.544 124.069 120.570 -0.074 0.000 2.499 38 I HA 0.583 4.746 4.170 -0.012 0.000 0.296 38 I C -0.020 176.124 176.117 0.046 0.000 0.992 38 I CA -0.757 60.499 61.300 -0.074 0.000 1.297 38 I CB 1.009 38.876 38.000 -0.222 0.000 1.410 38 I HN 0.539 nan 8.210 nan 0.000 0.507 39 K N 4.302 124.789 120.400 0.146 0.000 2.555 39 K HA 0.423 4.736 4.320 -0.012 0.000 0.279 39 K C -1.325 175.505 176.600 0.384 0.000 0.986 39 K CA -0.930 55.533 56.287 0.293 0.000 0.880 39 K CB 0.638 33.259 32.500 0.202 0.000 1.474 39 K HN 0.326 nan 8.250 nan 0.000 0.433 40 Y N 1.285 121.713 120.300 0.213 0.000 2.304 40 Y HA 0.254 4.797 4.550 -0.012 0.000 0.327 40 Y C 0.225 176.121 175.900 -0.008 0.000 1.209 40 Y CA -0.184 57.919 58.100 0.005 0.000 1.299 40 Y CB 1.122 39.498 38.460 -0.140 0.000 1.249 40 Y HN 0.718 nan 8.280 nan 0.000 0.519 41 S N 4.309 119.630 115.700 -0.632 0.000 2.611 41 S HA 0.074 4.537 4.470 -0.012 0.000 0.317 41 S C -0.138 174.330 174.600 -0.220 0.000 1.208 41 S CA 0.456 58.422 58.200 -0.391 0.000 1.217 41 S CB -0.255 62.685 63.200 -0.434 0.000 1.085 41 S HN 0.940 nan 8.310 nan 0.000 0.529 42 N N 3.262 121.937 118.700 -0.041 0.000 2.714 42 N HA 0.074 4.807 4.740 -0.012 0.000 0.312 42 N C -0.498 175.053 175.510 0.070 0.000 1.297 42 N CA 0.569 53.654 53.050 0.057 0.000 1.582 42 N CB -0.268 38.330 38.487 0.184 0.000 0.778 42 N HN 0.632 nan 8.380 nan 0.000 1.341 43 D N -0.474 119.994 120.400 0.113 0.000 2.228 43 D HA 0.299 4.932 4.640 -0.012 0.000 0.259 43 D C -0.561 175.806 176.300 0.112 0.000 1.249 43 D CA 0.111 54.190 54.000 0.130 0.000 0.997 43 D CB 0.198 41.104 40.800 0.177 0.000 1.151 43 D HN 0.560 nan 8.370 nan 0.000 0.536 54 D N 1.379 121.854 120.400 0.125 0.000 2.018 54 D HA 0.130 4.763 4.640 -0.012 0.000 0.296 54 D C 0.565 176.884 176.300 0.032 0.000 1.100 54 D CA 0.548 54.588 54.000 0.067 0.000 0.986 54 D CB 0.615 41.444 40.800 0.048 0.000 1.127 54 D HN 0.393 nan 8.370 nan 0.000 0.421 55 K N -1.083 119.324 120.400 0.012 0.000 2.469 55 K HA 0.558 4.871 4.320 -0.012 0.000 0.268 55 K C -1.185 175.395 176.600 -0.033 0.000 1.027 55 K CA -0.838 55.443 56.287 -0.009 0.000 0.893 55 K CB 1.471 33.966 32.500 -0.007 0.000 1.460 55 K HN 0.330 nan 8.250 nan 0.000 0.449 56 N N 0.582 119.246 118.700 -0.060 0.000 4.028 56 N HA -0.110 4.623 4.740 -0.012 0.000 0.278 56 N C -1.656 173.728 175.510 -0.210 0.000 2.141 56 N CA 0.523 53.505 53.050 -0.113 0.000 2.619 56 N CB -0.569 37.860 38.487 -0.096 0.000 0.444 56 N HN 0.986 nan 8.380 nan 0.000 0.549 57 N N -0.293 118.245 118.700 -0.269 0.000 6.114 57 N HA -0.237 4.496 4.740 -0.012 0.000 0.393 57 N C -0.616 174.653 175.510 -0.402 0.000 0.998 57 N CA 1.037 53.770 53.050 -0.528 0.000 2.178 57 N CB -0.496 37.278 38.487 -1.188 0.000 0.678 57 N HN 0.559 nan 8.380 nan 0.000 0.598 58 F N -1.005 119.011 119.950 0.110 0.000 2.322 58 F HA -0.038 4.481 4.527 -0.013 0.000 0.429 58 F C 1.320 177.209 175.800 0.148 0.000 0.916 58 F CA 0.496 58.597 58.000 0.169 0.000 1.090 58 F CB -0.042 39.122 39.000 0.272 0.000 0.867 58 F HN 0.568 nan 8.300 nan 0.000 0.518 59 E N 2.269 122.602 120.200 0.221 0.000 3.874 59 E HA 0.589 4.932 4.350 -0.012 0.000 0.216 59 E C -0.631 175.973 176.600 0.005 0.000 1.307 59 E CA -0.153 56.317 56.400 0.117 0.000 1.536 59 E CB 0.911 30.642 29.700 0.052 0.000 1.996 59 E HN 0.704 nan 8.360 nan 0.000 0.602 60 A N 1.530 124.341 122.820 -0.016 0.000 2.374 60 A HA 0.661 4.974 4.320 -0.012 0.000 0.305 60 A C -0.951 176.593 177.584 -0.068 0.000 1.053 60 A CA -0.554 51.450 52.037 -0.056 0.000 0.726 60 A CB 0.814 19.791 19.000 -0.038 0.000 1.229 60 A HN 0.241 nan 8.150 nan 0.000 0.431 61 L N 0.416 121.586 121.223 -0.088 0.000 2.578 61 L HA 0.776 5.109 4.340 -0.012 0.000 0.259 61 L C 0.265 177.105 176.870 -0.049 0.000 1.082 61 L CA -0.620 54.176 54.840 -0.073 0.000 0.843 61 L CB 1.208 43.209 42.059 -0.097 0.000 1.535 61 L HN 0.851 nan 8.230 nan 0.000 0.510 62 E N -0.461 119.717 120.200 -0.037 0.000 2.311 62 E HA 0.659 5.002 4.350 -0.012 0.000 0.281 62 E C -1.748 174.850 176.600 -0.004 0.000 0.905 62 E CA -0.319 56.074 56.400 -0.012 0.000 0.778 62 E CB 2.021 31.699 29.700 -0.037 0.000 1.240 62 E HN 0.666 nan 8.360 nan 0.000 0.410 63 A N 1.717 124.575 122.820 0.063 0.000 2.534 63 A HA 0.704 5.017 4.320 -0.012 0.000 0.300 63 A C 0.063 177.742 177.584 0.158 0.000 1.223 63 A CA 0.091 52.178 52.037 0.083 0.000 0.666 63 A CB 1.390 20.427 19.000 0.063 0.000 1.316 63 A HN 0.643 nan 8.150 nan 0.000 0.468 64 T N -2.820 111.841 114.554 0.179 0.000 2.993 64 T HA 0.386 4.729 4.350 -0.012 0.000 0.260 64 T C 0.028 174.946 174.700 0.364 0.000 0.939 64 T CA 0.208 62.382 62.100 0.124 0.000 0.886 64 T CB -0.064 68.758 68.868 -0.075 0.000 1.209 64 T HN 0.496 nan 8.240 nan 0.000 0.518 65 K N 1.416 122.011 120.400 0.325 0.000 2.637 65 K HA 0.491 4.804 4.320 -0.012 0.000 0.248 65 K C 0.087 176.675 176.600 -0.020 0.000 0.971 65 K CA -0.413 56.011 56.287 0.228 0.000 0.858 65 K CB 2.179 34.742 32.500 0.106 0.000 1.170 65 K HN -0.048 nan 8.250 nan 0.000 0.443 66 L N 0.456 121.501 121.223 -0.296 0.000 2.197 66 L HA -0.315 4.018 4.340 -0.012 0.000 0.215 66 L C 1.943 178.489 176.870 -0.540 0.000 1.095 66 L CA 1.269 55.597 54.840 -0.853 0.000 0.764 66 L CB -0.590 40.499 42.059 -1.618 0.000 0.897 66 L HN 0.729 nan 8.230 nan 0.000 0.436 67 C N -0.051 119.132 119.300 -0.195 0.000 2.419 67 C HA -0.128 4.325 4.460 -0.012 0.000 0.281 67 C C 2.400 177.396 174.990 0.009 0.000 1.336 67 C CA 0.503 59.519 59.018 -0.003 0.000 1.770 67 C CB -0.900 26.867 27.740 0.045 0.000 1.929 67 C HN 0.595 nan 8.230 nan 0.000 0.509 68 D N 1.378 121.763 120.400 -0.025 0.000 2.075 68 D HA -0.128 4.505 4.640 -0.012 0.000 0.196 68 D C 2.251 178.549 176.300 -0.004 0.000 0.985 68 D CA 1.852 55.848 54.000 -0.006 0.000 0.834 68 D CB -1.074 39.719 40.800 -0.011 0.000 0.987 68 D HN 0.483 nan 8.370 nan 0.000 0.452 69 V N 0.189 120.077 119.914 -0.043 0.000 2.660 69 V HA -0.215 3.898 4.120 -0.012 0.000 0.257 69 V C 2.531 178.649 176.094 0.040 0.000 1.088 69 V CA 1.081 63.364 62.300 -0.030 0.000 1.106 69 V CB -1.178 30.586 31.823 -0.098 0.000 0.686 69 V HN 0.088 nan 8.190 nan 0.000 0.481 70 L N -0.226 121.055 121.223 0.096 0.000 2.085 70 L HA -0.352 3.981 4.340 -0.012 0.000 0.218 70 L C 2.830 179.770 176.870 0.117 0.000 1.080 70 L CA 2.647 57.602 54.840 0.192 0.000 0.776 70 L CB -0.433 41.747 42.059 0.203 0.000 0.891 70 L HN 0.474 nan 8.230 nan 0.000 0.437 71 Q N -0.919 118.929 119.800 0.079 0.000 2.096 71 Q HA -0.194 4.139 4.340 -0.012 0.000 0.204 71 Q C 2.230 178.275 176.000 0.074 0.000 0.982 71 Q CA 2.459 58.300 55.803 0.063 0.000 0.850 71 Q CB -0.137 28.628 28.738 0.045 0.000 0.901 71 Q HN 0.531 nan 8.270 nan 0.000 0.422 72 S N -0.434 115.316 115.700 0.083 0.000 2.387 72 S HA 0.006 4.469 4.470 -0.012 0.000 0.221 72 S C 1.511 176.234 174.600 0.206 0.000 1.041 72 S CA 0.666 58.936 58.200 0.117 0.000 0.959 72 S CB -0.221 63.033 63.200 0.090 0.000 0.843 72 S HN 0.593 nan 8.310 nan 0.000 0.488 73 I N 0.871 121.535 120.570 0.157 0.000 3.294 73 I HA 0.032 4.195 4.170 -0.012 0.000 0.287 73 I C 1.693 177.979 176.117 0.282 0.000 1.328 73 I CA 0.726 62.157 61.300 0.217 0.000 1.375 73 I CB -1.241 36.795 38.000 0.061 0.000 1.045 73 I HN 0.010 nan 8.210 nan 0.000 0.522 74 T N 0.673 115.341 114.554 0.190 0.000 2.977 74 T HA -0.116 4.227 4.350 -0.012 0.000 0.271 74 T C 1.087 175.831 174.700 0.072 0.000 1.105 74 T CA 1.700 63.862 62.100 0.103 0.000 1.116 74 T CB -0.380 68.526 68.868 0.064 0.000 0.878 74 T HN 0.526 nan 8.240 nan 0.000 0.509 75 D N -0.382 120.074 120.400 0.093 0.000 2.431 75 D HA 0.202 4.835 4.640 -0.012 0.000 0.213 75 D C -0.572 175.585 176.300 -0.238 0.000 1.130 75 D CA -0.087 53.852 54.000 -0.102 0.000 0.834 75 D CB 0.178 40.854 40.800 -0.208 0.000 0.985 75 D HN 0.343 nan 8.370 nan 0.000 0.504 76 F N 1.218 121.133 119.950 -0.057 0.000 2.420 76 F HA 0.147 4.666 4.527 -0.013 0.000 0.342 76 F C 1.934 177.707 175.800 -0.045 0.000 1.113 76 F CA -0.687 57.278 58.000 -0.060 0.000 1.059 76 F CB 1.759 40.741 39.000 -0.030 0.000 1.128 76 F HN -0.234 nan 8.300 nan 0.000 0.475 77 S N 1.005 116.765 115.700 0.101 0.000 2.387 77 S HA 0.039 4.502 4.470 -0.012 0.000 0.226 77 S C 0.396 175.060 174.600 0.106 0.000 1.026 77 S CA 0.378 58.632 58.200 0.089 0.000 0.972 77 S CB -0.333 62.920 63.200 0.088 0.000 0.814 77 S HN 0.236 nan 8.310 nan 0.000 0.477 78 V N 1.762 121.762 119.914 0.143 0.000 2.555 78 V HA 0.616 4.729 4.120 -0.012 0.000 0.302 78 V C -0.544 175.564 176.094 0.024 0.000 1.038 78 V CA -0.906 61.403 62.300 0.016 0.000 0.887 78 V CB 1.345 33.134 31.823 -0.055 0.000 0.991 78 V HN 0.371 nan 8.190 nan 0.000 0.434 79 I N 2.767 123.308 120.570 -0.049 0.000 2.499 79 I HA 0.708 4.871 4.170 -0.012 0.000 0.288 79 I C 0.481 176.566 176.117 -0.054 0.000 1.048 79 I CA -0.367 60.910 61.300 -0.038 0.000 1.062 79 I CB 2.195 40.193 38.000 -0.003 0.000 1.238 79 I HN 0.767 nan 8.210 nan 0.000 0.426 80 G N 5.707 114.483 108.800 -0.040 0.000 2.417 80 G HA2 0.821 4.774 3.960 -0.012 0.000 0.334 80 G HA3 0.821 4.774 3.960 -0.012 0.000 0.334 80 G C -1.011 173.875 174.900 -0.025 0.000 1.150 80 G CA -0.400 44.682 45.100 -0.029 0.000 0.923 80 G HN 0.438 nan 8.290 nan 0.000 0.485 81 I N 1.180 121.742 120.570 -0.013 0.000 2.603 81 I HA 0.159 4.322 4.170 -0.012 0.000 0.276 81 I C -0.885 175.258 176.117 0.043 0.000 1.133 81 I CA -0.495 60.809 61.300 0.006 0.000 1.070 81 I CB 1.912 39.886 38.000 -0.045 0.000 1.215 81 I HN 0.419 nan 8.210 nan 0.000 0.487 82 D N 5.142 125.584 120.400 0.069 0.000 2.389 82 D HA 0.233 4.866 4.640 -0.012 0.000 0.247 82 D C 0.059 176.394 176.300 0.058 0.000 1.128 82 D CA 0.782 54.807 54.000 0.042 0.000 0.884 82 D CB 0.691 41.518 40.800 0.046 0.000 1.194 82 D HN 0.503 nan 8.370 nan 0.000 0.441 83 E N 1.577 121.727 120.200 -0.083 0.000 2.257 83 E HA -0.172 4.171 4.350 -0.012 0.000 0.217 83 E C 0.915 177.388 176.600 -0.212 0.000 1.248 83 E CA 0.340 56.572 56.400 -0.280 0.000 0.691 83 E CB -1.347 28.214 29.700 -0.232 0.000 1.185 83 E HN 0.672 nan 8.360 nan 0.000 0.377 84 G N 1.498 110.222 108.800 -0.126 0.000 2.422 84 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.218 84 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.218 84 G C 1.489 176.368 174.900 -0.035 0.000 1.140 84 G CA 0.914 46.054 45.100 0.068 0.000 0.775 84 G HN 0.441 nan 8.290 nan 0.000 0.545 85 Q N 0.307 119.879 119.800 -0.379 0.000 2.234 85 Q HA -0.110 4.223 4.340 -0.012 0.000 0.206 85 Q C 1.909 177.709 176.000 -0.334 0.000 0.980 85 Q CA 0.997 56.546 55.803 -0.422 0.000 0.869 85 Q CB -0.915 27.324 28.738 -0.832 0.000 0.912 85 Q HN 0.418 nan 8.270 nan 0.000 0.436 86 F N 0.423 120.040 119.950 -0.555 0.000 2.451 86 F HA 0.128 4.649 4.527 -0.010 0.000 0.299 86 F C 0.487 175.809 175.800 -0.797 0.000 1.101 86 F CA -0.521 56.947 58.000 -0.888 0.000 1.436 86 F CB -0.499 37.547 39.000 -1.589 0.000 1.074 86 F HN -0.115 nan 8.300 nan 0.000 0.553 87 F N 1.393 121.317 119.950 -0.043 0.000 2.404 87 F HA 0.287 4.806 4.527 -0.012 0.000 0.358 87 F C -1.420 174.382 175.800 0.004 0.000 1.120 87 F CA -2.576 55.425 58.000 0.003 0.000 1.144 87 F CB 0.347 39.331 39.000 -0.027 0.000 1.133 87 F HN -0.221 nan 8.300 nan 0.000 0.495 88 P HA -0.132 nan 4.420 nan 0.000 0.216 88 P C 0.686 178.060 177.300 0.123 0.000 1.153 88 P CA 1.165 64.334 63.100 0.115 0.000 0.844 88 P CB 0.104 31.860 31.700 0.094 0.000 0.787 89 D N -0.681 119.802 120.400 0.139 0.000 2.400 89 D HA -0.025 4.608 4.640 -0.012 0.000 0.243 89 D C 1.409 177.787 176.300 0.130 0.000 1.184 89 D CA -0.230 53.840 54.000 0.117 0.000 0.853 89 D CB -0.519 40.338 40.800 0.095 0.000 0.944 89 D HN 0.112 nan 8.370 nan 0.000 0.501 90 I N 1.165 121.820 120.570 0.142 0.000 2.054 90 I HA -0.272 3.891 4.170 -0.012 0.000 0.231 90 I C 2.218 178.421 176.117 0.144 0.000 1.052 90 I CA 1.327 62.709 61.300 0.136 0.000 1.320 90 I CB -0.521 37.559 38.000 0.135 0.000 1.063 90 I HN 0.007 nan 8.210 nan 0.000 0.393 91 V N 1.518 121.491 119.914 0.099 0.000 2.300 91 V HA -0.446 3.667 4.120 -0.012 0.000 0.247 91 V C 2.509 178.647 176.094 0.073 0.000 1.018 91 V CA 2.875 65.218 62.300 0.072 0.000 1.089 91 V CB -2.502 29.355 31.823 0.056 0.000 0.741 91 V HN 0.737 nan 8.190 nan 0.000 0.500 92 E N 0.995 121.240 120.200 0.075 0.000 2.187 92 E HA -0.301 4.042 4.350 -0.012 0.000 0.199 92 E C 2.010 178.652 176.600 0.070 0.000 1.004 92 E CA 2.364 58.800 56.400 0.061 0.000 0.813 92 E CB -0.922 28.817 29.700 0.065 0.000 0.736 92 E HN 0.741 nan 8.360 nan 0.000 0.468 93 F N 1.930 121.868 119.950 -0.020 0.000 2.022 93 F HA -0.202 4.318 4.527 -0.012 0.000 0.293 93 F C 2.533 178.302 175.800 -0.052 0.000 1.142 93 F CA 1.929 59.904 58.000 -0.041 0.000 1.177 93 F CB -0.593 38.369 39.000 -0.065 0.000 0.982 93 F HN 0.090 nan 8.300 nan 0.000 0.473 94 C N 0.859 120.190 119.300 0.051 0.000 2.328 94 C HA -0.300 4.153 4.460 -0.012 0.000 0.276 94 C C 2.558 177.445 174.990 -0.172 0.000 1.173 94 C CA 1.511 60.476 59.018 -0.087 0.000 1.774 94 C CB -1.660 26.091 27.740 0.017 0.000 2.009 94 C HN 0.723 nan 8.230 nan 0.000 0.436 95 E N 1.443 121.593 120.200 -0.084 0.000 2.094 95 E HA -0.308 4.035 4.350 -0.012 0.000 0.232 95 E C 2.318 178.847 176.600 -0.119 0.000 1.055 95 E CA 2.436 58.790 56.400 -0.077 0.000 0.923 95 E CB -0.639 29.041 29.700 -0.032 0.000 0.815 95 E HN 0.504 nan 8.360 nan 0.000 0.502 96 R N -0.679 119.744 120.500 -0.128 0.000 2.134 96 R HA -0.232 4.101 4.340 -0.012 0.000 0.248 96 R C 2.304 178.487 176.300 -0.195 0.000 1.143 96 R CA 2.436 58.454 56.100 -0.137 0.000 0.957 96 R CB -0.383 29.842 30.300 -0.124 0.000 0.867 96 R HN 0.343 nan 8.270 nan 0.000 0.441 97 M N 0.272 119.669 119.600 -0.338 0.000 2.073 97 M HA -0.162 4.311 4.480 -0.012 0.000 0.258 97 M C 2.519 178.695 176.300 -0.206 0.000 1.070 97 M CA 1.946 57.033 55.300 -0.355 0.000 1.103 97 M CB -1.490 30.751 32.600 -0.599 0.000 1.321 97 M HN 0.327 nan 8.290 nan 0.000 0.405 98 A N 0.516 123.228 122.820 -0.180 0.000 1.917 98 A HA -0.215 4.098 4.320 -0.012 0.000 0.219 98 A C 1.910 179.453 177.584 -0.070 0.000 1.182 98 A CA 2.173 54.144 52.037 -0.110 0.000 0.633 98 A CB -1.030 17.913 19.000 -0.094 0.000 0.819 98 A HN 0.554 nan 8.150 nan 0.000 0.448 99 N N 0.283 118.938 118.700 -0.074 0.000 2.519 99 N HA -0.071 4.662 4.740 -0.012 0.000 0.186 99 N C 0.767 176.249 175.510 -0.047 0.000 1.062 99 N CA 1.117 54.138 53.050 -0.049 0.000 0.910 99 N CB -0.196 38.262 38.487 -0.048 0.000 0.958 99 N HN 0.697 nan 8.380 nan 0.000 0.445 100 E N -0.760 119.402 120.200 -0.065 0.000 2.437 100 E HA 0.254 4.597 4.350 -0.012 0.000 0.195 100 E C 0.561 177.137 176.600 -0.040 0.000 1.029 100 E CA -0.120 56.248 56.400 -0.054 0.000 0.948 100 E CB 0.140 29.798 29.700 -0.071 0.000 1.082 100 E HN 0.268 nan 8.360 nan 0.000 0.456 101 G N 2.116 110.900 108.800 -0.027 0.000 2.143 101 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.248 101 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.248 101 G C -0.005 174.898 174.900 0.004 0.000 0.991 101 G CA 0.080 45.179 45.100 -0.002 0.000 0.689 101 G HN 0.183 nan 8.290 nan 0.000 0.522 102 K N -0.205 120.178 120.400 -0.029 0.000 2.159 102 K HA 0.633 4.946 4.320 -0.012 0.000 0.266 102 K C 0.267 176.824 176.600 -0.072 0.000 0.975 102 K CA -0.909 55.356 56.287 -0.036 0.000 0.865 102 K CB 1.758 34.219 32.500 -0.065 0.000 1.087 102 K HN 0.187 nan 8.250 nan 0.000 0.446 103 I N 2.948 123.468 120.570 -0.083 0.000 2.379 103 I HA 0.064 4.227 4.170 -0.012 0.000 0.290 103 I C -0.456 175.504 176.117 -0.262 0.000 1.063 103 I CA -0.598 60.566 61.300 -0.227 0.000 1.351 103 I CB 0.902 38.734 38.000 -0.281 0.000 1.410 103 I HN 0.163 nan 8.210 nan 0.000 0.505 104 V N 8.247 127.980 119.914 -0.303 0.000 2.334 104 V HA 0.390 4.503 4.120 -0.012 0.000 0.281 104 V C 0.105 176.066 176.094 -0.222 0.000 1.016 104 V CA -0.439 61.737 62.300 -0.207 0.000 0.832 104 V CB 1.149 32.878 31.823 -0.156 0.000 0.999 104 V HN 0.461 nan 8.190 nan 0.000 0.439 105 I N 5.564 126.032 120.570 -0.170 0.000 2.312 105 I HA 0.458 4.621 4.170 -0.012 0.000 0.290 105 I C -0.433 175.641 176.117 -0.072 0.000 1.008 105 I CA -0.620 60.604 61.300 -0.126 0.000 1.226 105 I CB 1.556 39.494 38.000 -0.102 0.000 1.371 105 I HN 0.257 nan 8.210 nan 0.000 0.468 106 V N 5.473 125.352 119.914 -0.059 0.000 2.459 106 V HA 0.679 4.792 4.120 -0.012 0.000 0.295 106 V C 0.306 176.376 176.094 -0.042 0.000 1.029 106 V CA -0.575 61.702 62.300 -0.040 0.000 0.874 106 V CB 1.642 33.447 31.823 -0.030 0.000 0.985 106 V HN 0.826 nan 8.190 nan 0.000 0.438 107 A N 3.827 126.621 122.820 -0.043 0.000 2.288 107 A HA 0.994 5.307 4.320 -0.012 0.000 0.320 107 A C -0.066 177.457 177.584 -0.102 0.000 1.217 107 A CA 0.043 52.043 52.037 -0.063 0.000 0.840 107 A CB 1.227 20.195 19.000 -0.053 0.000 1.179 107 A HN 1.572 nan 8.150 nan 0.000 0.504 108 A N 1.692 124.432 122.820 -0.134 0.000 2.599 108 A HA 0.696 5.009 4.320 -0.012 0.000 0.290 108 A C -1.710 175.745 177.584 -0.215 0.000 1.101 108 A CA -0.604 51.299 52.037 -0.223 0.000 0.674 108 A CB 0.536 19.412 19.000 -0.207 0.000 1.277 108 A HN 0.854 nan 8.150 nan 0.000 0.419 109 L N 1.684 122.723 121.223 -0.306 0.000 2.289 109 L HA 0.357 4.690 4.340 -0.012 0.000 0.285 109 L C 1.105 177.989 176.870 0.023 0.000 1.049 109 L CA -0.418 54.338 54.840 -0.139 0.000 0.804 109 L CB 0.868 42.865 42.059 -0.103 0.000 1.195 109 L HN 0.823 nan 8.230 nan 0.000 0.428 110 D N 1.265 121.696 120.400 0.052 0.000 2.084 110 D HA -0.021 4.612 4.640 -0.012 0.000 0.196 110 D C 0.788 177.183 176.300 0.159 0.000 0.985 110 D CA 1.025 55.072 54.000 0.079 0.000 0.826 110 D CB -0.144 40.675 40.800 0.032 0.000 0.978 110 D HN 0.532 nan 8.370 nan 0.000 0.456 111 G N -0.491 108.401 108.800 0.154 0.000 2.498 111 G HA2 0.514 4.467 3.960 -0.012 0.000 0.312 111 G HA3 0.514 4.467 3.960 -0.012 0.000 0.312 111 G C -0.116 174.783 174.900 -0.002 0.000 1.230 111 G CA -0.184 44.951 45.100 0.059 0.000 0.968 111 G HN 0.287 nan 8.290 nan 0.000 0.481 112 T N -1.809 112.579 114.554 -0.276 0.000 2.814 112 T HA 0.332 4.675 4.350 -0.012 0.000 0.284 112 T C 1.440 176.161 174.700 0.034 0.000 0.998 112 T CA 0.117 62.028 62.100 -0.315 0.000 0.935 112 T CB 0.550 69.116 68.868 -0.503 0.000 1.167 112 T HN 0.879 nan 8.240 nan 0.000 0.545 113 F N -0.273 119.703 119.950 0.043 0.000 2.494 113 F HA 0.137 4.656 4.527 -0.012 0.000 0.298 113 F C 1.912 177.846 175.800 0.224 0.000 1.106 113 F CA 0.452 58.573 58.000 0.201 0.000 1.452 113 F CB -1.105 38.046 39.000 0.252 0.000 1.085 113 F HN 0.495 nan 8.300 nan 0.000 0.569 114 Q N 0.496 119.889 119.800 -0.678 0.000 2.246 114 Q HA 0.204 4.537 4.340 -0.012 0.000 0.202 114 Q C 0.103 175.945 176.000 -0.263 0.000 0.883 114 Q CA -0.253 55.225 55.803 -0.541 0.000 0.952 114 Q CB 0.041 28.334 28.738 -0.742 0.000 1.078 114 Q HN 0.408 nan 8.270 nan 0.000 0.493 115 R N 0.926 121.301 120.500 -0.208 0.000 3.610 115 R HA -0.183 4.150 4.340 -0.012 0.000 0.274 115 R C -0.714 175.476 176.300 -0.183 0.000 1.123 115 R CA 0.853 56.822 56.100 -0.219 0.000 0.747 115 R CB -1.507 28.521 30.300 -0.454 0.000 1.149 115 R HN 0.193 nan 8.270 nan 0.000 0.471 116 K N 1.319 121.596 120.400 -0.205 0.000 2.130 116 K HA 0.311 4.625 4.320 -0.012 0.000 0.268 116 K C -2.117 174.391 176.600 -0.153 0.000 0.983 116 K CA -1.961 54.224 56.287 -0.171 0.000 0.893 116 K CB 1.165 33.553 32.500 -0.187 0.000 1.066 116 K HN -0.148 nan 8.250 nan 0.000 0.450 117 P HA -0.090 nan 4.420 nan 0.000 0.262 117 P C -0.420 176.864 177.300 -0.026 0.000 1.182 117 P CA 0.279 63.366 63.100 -0.022 0.000 0.761 117 P CB 0.269 31.970 31.700 0.002 0.000 0.795 118 F N 2.328 122.265 119.950 -0.023 0.000 2.490 118 F HA -0.003 4.516 4.527 -0.012 0.000 0.336 118 F C 1.607 177.399 175.800 -0.014 0.000 1.178 118 F CA 0.297 58.283 58.000 -0.024 0.000 1.301 118 F CB -0.098 38.858 39.000 -0.074 0.000 1.175 118 F HN 0.302 nan 8.300 nan 0.000 0.593 119 N N 3.666 122.589 118.700 0.371 0.000 2.090 119 N HA -0.223 4.510 4.740 -0.012 0.000 0.287 119 N C -0.033 175.553 175.510 0.126 0.000 1.383 119 N CA 0.868 54.037 53.050 0.198 0.000 0.899 119 N CB -0.825 37.779 38.487 0.195 0.000 1.251 119 N HN 0.593 nan 8.380 nan 0.000 0.492 120 N N -0.280 118.475 118.700 0.091 0.000 2.686 120 N HA -0.257 4.476 4.740 -0.012 0.000 0.249 120 N C 0.707 176.253 175.510 0.061 0.000 1.082 120 N CA 0.464 53.554 53.050 0.066 0.000 0.725 120 N CB -0.685 37.839 38.487 0.063 0.000 1.009 120 N HN 0.593 nan 8.380 nan 0.000 0.545 121 I N -0.320 120.290 120.570 0.067 0.000 2.585 121 I HA 0.052 4.215 4.170 -0.012 0.000 0.254 121 I C 1.592 177.729 176.117 0.033 0.000 1.129 121 I CA 0.783 62.109 61.300 0.043 0.000 1.455 121 I CB 0.074 38.093 38.000 0.032 0.000 1.111 121 I HN 0.260 nan 8.210 nan 0.000 0.433 122 L N 0.720 121.966 121.223 0.039 0.000 2.012 122 L HA -0.250 4.083 4.340 -0.012 0.000 0.210 122 L C 2.204 179.086 176.870 0.021 0.000 1.073 122 L CA 1.531 56.387 54.840 0.026 0.000 0.748 122 L CB -1.376 40.698 42.059 0.025 0.000 0.891 122 L HN 0.321 nan 8.230 nan 0.000 0.431 123 N N 0.469 119.184 118.700 0.025 0.000 2.242 123 N HA -0.235 4.498 4.740 -0.012 0.000 0.191 123 N C 1.838 177.360 175.510 0.020 0.000 1.005 123 N CA 1.335 54.399 53.050 0.022 0.000 0.877 123 N CB -0.302 38.202 38.487 0.028 0.000 0.983 123 N HN 0.321 nan 8.380 nan 0.000 0.439 124 L N 1.796 123.032 121.223 0.020 0.000 2.093 124 L HA -0.080 4.253 4.340 -0.012 0.000 0.208 124 L C 1.656 178.531 176.870 0.008 0.000 1.085 124 L CA 1.309 56.158 54.840 0.015 0.000 0.755 124 L CB -0.727 41.342 42.059 0.016 0.000 0.904 124 L HN 0.111 nan 8.230 nan 0.000 0.435 125 L N -2.572 118.655 121.223 0.007 0.000 2.711 125 L HA 0.079 4.412 4.340 -0.012 0.000 0.242 125 L C 1.383 178.257 176.870 0.007 0.000 1.153 125 L CA 0.917 55.759 54.840 0.005 0.000 0.898 125 L CB -0.722 41.339 42.059 0.003 0.000 1.044 125 L HN 0.046 nan 8.230 nan 0.000 0.437 126 I N -0.632 119.943 120.570 0.008 0.000 4.187 126 I HA 0.102 4.265 4.170 -0.012 0.000 0.326 126 I C 0.682 176.803 176.117 0.008 0.000 1.302 126 I CA 0.523 61.828 61.300 0.008 0.000 1.196 126 I CB 0.296 38.302 38.000 0.009 0.000 1.095 126 I HN 0.195 nan 8.210 nan 0.000 0.411 127 L N -0.525 120.702 121.223 0.007 0.000 3.154 127 L HA 0.438 4.771 4.340 -0.012 0.000 0.266 127 L C -0.113 176.760 176.870 0.004 0.000 1.300 127 L CA 0.075 54.918 54.840 0.005 0.000 1.028 127 L CB -0.411 41.649 42.059 0.001 0.000 1.412 127 L HN -0.139 nan 8.230 nan 0.000 0.564 128 S N -1.219 114.487 115.700 0.010 0.000 2.519 128 S HA 0.431 4.894 4.470 -0.012 0.000 0.309 128 S C 0.539 175.159 174.600 0.033 0.000 1.100 128 S CA -0.680 57.528 58.200 0.013 0.000 1.059 128 S CB 2.375 65.578 63.200 0.004 0.000 1.008 128 S HN 0.140 nan 8.310 nan 0.000 0.478 129 E N 2.081 122.320 120.200 0.065 0.000 2.051 129 E HA -0.040 4.303 4.350 -0.012 0.000 0.192 129 E C 0.656 177.300 176.600 0.073 0.000 0.991 129 E CA 1.346 57.800 56.400 0.090 0.000 0.799 129 E CB -0.019 29.788 29.700 0.179 0.000 0.748 129 E HN 0.754 nan 8.360 nan 0.000 0.449 130 M N -0.547 119.105 119.600 0.086 0.000 2.395 130 M HA 0.631 5.104 4.480 -0.012 0.000 0.307 130 M C -1.135 175.187 176.300 0.037 0.000 1.091 130 M CA -0.961 54.375 55.300 0.061 0.000 0.919 130 M CB 2.625 35.275 32.600 0.082 0.000 1.662 130 M HN -0.329 nan 8.290 nan 0.000 0.440 131 V N 2.966 122.893 119.914 0.021 0.000 2.733 131 V HA 0.769 4.882 4.120 -0.012 0.000 0.306 131 V C -0.556 175.539 176.094 0.001 0.000 1.084 131 V CA -0.685 61.619 62.300 0.007 0.000 0.905 131 V CB 2.186 34.011 31.823 0.003 0.000 1.010 131 V HN 0.857 nan 8.190 nan 0.000 0.424 132 V N 1.463 121.374 119.914 -0.006 0.000 3.007 132 V HA 0.773 4.886 4.120 -0.012 0.000 0.311 132 V C -0.861 175.217 176.094 -0.027 0.000 1.120 132 V CA -1.059 61.233 62.300 -0.013 0.000 0.980 132 V CB 2.147 33.965 31.823 -0.009 0.000 1.033 132 V HN 0.867 nan 8.190 nan 0.000 0.429 133 K N 2.617 122.996 120.400 -0.035 0.000 2.413 133 K HA 0.719 5.032 4.320 -0.012 0.000 0.257 133 K C -1.222 175.343 176.600 -0.058 0.000 0.946 133 K CA -0.733 55.523 56.287 -0.053 0.000 0.823 133 K CB 1.703 34.164 32.500 -0.065 0.000 1.109 133 K HN 0.845 nan 8.250 nan 0.000 0.427 134 L N 2.340 123.526 121.223 -0.061 0.000 2.439 134 L HA 0.467 4.800 4.340 -0.012 0.000 0.259 134 L C 0.283 177.111 176.870 -0.071 0.000 1.129 134 L CA -0.836 53.971 54.840 -0.055 0.000 0.803 134 L CB 1.534 43.565 42.059 -0.046 0.000 1.161 134 L HN 0.733 nan 8.230 nan 0.000 0.462 135 T N -1.228 113.293 114.554 -0.055 0.000 2.829 135 T HA 0.743 5.086 4.350 -0.012 0.000 0.280 135 T C -0.193 174.492 174.700 -0.026 0.000 0.999 135 T CA -0.809 61.257 62.100 -0.057 0.000 0.983 135 T CB 1.923 70.760 68.868 -0.051 0.000 0.968 135 T HN 0.682 nan 8.240 nan 0.000 0.446 136 A N 2.495 125.310 122.820 -0.009 0.000 2.257 136 A HA 0.802 5.115 4.320 -0.012 0.000 0.290 136 A C 0.022 177.619 177.584 0.022 0.000 1.201 136 A CA -0.804 51.255 52.037 0.036 0.000 0.863 136 A CB 0.403 19.467 19.000 0.106 0.000 1.256 136 A HN 0.830 nan 8.150 nan 0.000 0.506 137 V N -0.469 119.453 119.914 0.013 0.000 2.539 137 V HA 0.294 4.407 4.120 -0.012 0.000 0.292 137 V C 0.440 176.535 176.094 0.002 0.000 1.045 137 V CA -0.788 61.498 62.300 -0.023 0.000 0.945 137 V CB 1.059 32.817 31.823 -0.109 0.000 0.993 137 V HN 0.954 nan 8.190 nan 0.000 0.464 138 C N 6.165 125.494 119.300 0.048 0.000 2.629 138 C HA 0.259 4.712 4.460 -0.012 0.000 0.410 138 C C 1.741 176.805 174.990 0.124 0.000 1.339 138 C CA -0.287 58.804 59.018 0.122 0.000 1.810 138 C CB -0.643 27.201 27.740 0.174 0.000 2.549 138 C HN 0.958 nan 8.230 nan 0.000 0.589 139 M N 4.232 123.911 119.600 0.133 0.000 2.659 139 M HA -0.001 4.472 4.480 -0.012 0.000 0.243 139 M C 1.743 178.245 176.300 0.336 0.000 1.111 139 M CA 0.926 56.310 55.300 0.140 0.000 1.070 139 M CB -0.287 32.357 32.600 0.073 0.000 1.525 139 M HN 0.682 nan 8.290 nan 0.000 0.517 140 K N 0.261 120.850 120.400 0.315 0.000 2.290 140 K HA 0.098 4.411 4.320 -0.012 0.000 0.225 140 K C 1.875 178.594 176.600 0.198 0.000 1.060 140 K CA 1.223 57.648 56.287 0.229 0.000 0.903 140 K CB -0.373 32.214 32.500 0.144 0.000 1.158 140 K HN 0.449 nan 8.250 nan 0.000 0.460 141 C N 0.024 119.449 119.300 0.207 0.000 2.697 141 C HA 0.406 4.859 4.460 -0.012 0.000 0.267 141 C C 0.946 176.095 174.990 0.265 0.000 1.278 141 C CA -0.548 58.545 59.018 0.124 0.000 1.708 141 C CB -1.726 26.072 27.740 0.096 0.000 1.860 141 C HN 0.553 nan 8.230 nan 0.000 0.589 142 F N 0.438 120.410 119.950 0.036 0.000 2.965 142 F HA -0.184 4.337 4.527 -0.011 0.000 0.287 142 F C 0.572 176.390 175.800 0.030 0.000 0.790 142 F CA 0.565 58.582 58.000 0.029 0.000 1.279 142 F CB -1.683 37.328 39.000 0.018 0.000 1.409 142 F HN 0.424 nan 8.300 nan 0.000 0.446 143 K N -0.002 120.510 120.400 0.187 0.000 2.331 143 K HA 0.341 4.654 4.320 -0.012 0.000 0.238 143 K C 0.169 176.817 176.600 0.079 0.000 1.058 143 K CA -1.138 55.216 56.287 0.111 0.000 0.871 143 K CB 0.790 33.350 32.500 0.100 0.000 1.292 143 K HN -0.076 nan 8.250 nan 0.000 0.470 144 E N 1.519 121.750 120.200 0.052 0.000 2.734 144 E HA -0.077 4.266 4.350 -0.012 0.000 0.235 144 E C -0.617 176.001 176.600 0.030 0.000 1.107 144 E CA 0.221 56.636 56.400 0.026 0.000 0.951 144 E CB -0.007 29.697 29.700 0.007 0.000 0.955 144 E HN 0.479 nan 8.360 nan 0.000 0.515 145 A N 2.905 125.747 122.820 0.037 0.000 2.366 145 A HA 0.256 4.569 4.320 -0.012 0.000 0.272 145 A C 0.811 178.367 177.584 -0.047 0.000 1.135 145 A CA -0.367 51.702 52.037 0.053 0.000 0.804 145 A CB 0.571 19.636 19.000 0.107 0.000 1.064 145 A HN 0.470 nan 8.150 nan 0.000 0.499 146 S N 0.971 116.570 115.700 -0.167 0.000 2.780 146 S HA 0.384 4.847 4.470 -0.012 0.000 0.248 146 S C -0.531 173.586 174.600 -0.804 0.000 1.036 146 S CA -0.064 57.841 58.200 -0.491 0.000 1.061 146 S CB -0.089 62.721 63.200 -0.649 0.000 1.037 146 S HN 0.590 nan 8.310 nan 0.000 0.584 147 F N 1.691 121.668 119.950 0.044 0.000 2.613 147 F HA 0.528 5.049 4.527 -0.009 0.000 0.310 147 F C 0.041 175.924 175.800 0.139 0.000 1.085 147 F CA -1.030 56.996 58.000 0.043 0.000 0.945 147 F CB 1.620 40.601 39.000 -0.030 0.000 1.298 147 F HN -0.118 nan 8.300 nan 0.000 0.455 148 S N 1.335 117.248 115.700 0.355 0.000 2.525 148 S HA 0.660 5.123 4.470 -0.012 0.000 0.290 148 S C -0.931 173.951 174.600 0.471 0.000 1.152 148 S CA -0.927 57.461 58.200 0.313 0.000 1.072 148 S CB 1.935 65.224 63.200 0.147 0.000 1.027 148 S HN 0.682 nan 8.310 nan 0.000 0.500 149 K N 1.603 122.280 120.400 0.462 0.000 2.471 149 K HA 0.356 4.669 4.320 -0.012 0.000 0.252 149 K C -0.834 176.000 176.600 0.389 0.000 0.938 149 K CA -0.672 55.858 56.287 0.406 0.000 0.796 149 K CB 1.765 34.396 32.500 0.218 0.000 1.161 149 K HN 0.744 nan 8.250 nan 0.000 0.425 150 R N 4.649 125.344 120.500 0.326 0.000 2.389 150 R HA 0.159 4.492 4.340 -0.012 0.000 0.295 150 R C 0.651 176.906 176.300 -0.074 0.000 1.075 150 R CA -0.058 56.014 56.100 -0.047 0.000 1.005 150 R CB 0.549 30.698 30.300 -0.251 0.000 0.987 150 R HN 0.775 nan 8.270 nan 0.000 0.452 151 L N 2.964 124.095 121.223 -0.155 0.000 2.095 151 L HA 0.117 4.450 4.340 -0.012 0.000 0.204 151 L C 1.484 178.293 176.870 -0.102 0.000 1.080 151 L CA 0.824 55.612 54.840 -0.086 0.000 0.759 151 L CB -0.383 41.637 42.059 -0.064 0.000 0.914 151 L HN 0.788 nan 8.230 nan 0.000 0.439 152 G N 0.049 108.751 108.800 -0.163 0.000 2.636 152 G HA2 0.061 4.014 3.960 -0.012 0.000 0.246 152 G HA3 0.061 4.014 3.960 -0.012 0.000 0.246 152 G C -0.016 174.821 174.900 -0.104 0.000 1.216 152 G CA -0.450 44.571 45.100 -0.133 0.000 0.854 152 G HN 0.179 nan 8.290 nan 0.000 0.572 153 E N 1.380 121.537 120.200 -0.071 0.000 2.232 153 E HA 0.122 4.465 4.350 -0.012 0.000 0.296 153 E C 0.176 176.750 176.600 -0.043 0.000 1.372 153 E CA 0.031 56.408 56.400 -0.039 0.000 1.527 153 E CB 0.178 29.864 29.700 -0.023 0.000 1.424 153 E HN 0.499 nan 8.360 nan 0.000 0.485 154 E N 0.040 120.188 120.200 -0.087 0.000 2.601 154 E HA 0.444 4.787 4.350 -0.012 0.000 0.250 154 E C 0.439 177.009 176.600 -0.051 0.000 1.099 154 E CA -0.630 55.705 56.400 -0.108 0.000 0.968 154 E CB 0.963 30.536 29.700 -0.211 0.000 1.290 154 E HN -0.010 nan 8.360 nan 0.000 0.505 155 T N -0.472 114.056 114.554 -0.043 0.000 3.444 155 T HA -0.036 4.307 4.350 -0.012 0.000 0.171 155 T C -0.641 174.126 174.700 0.111 0.000 0.918 155 T CA -0.314 61.852 62.100 0.110 0.000 0.974 155 T CB -0.302 68.623 68.868 0.094 0.000 1.239 155 T HN 0.520 nan 8.240 nan 0.000 0.300 156 E N 4.842 125.078 120.200 0.060 0.000 3.434 156 E HA -0.152 4.191 4.350 -0.012 0.000 0.248 156 E C 0.934 177.590 176.600 0.093 0.000 0.895 156 E CA 0.018 56.458 56.400 0.067 0.000 0.953 156 E CB -0.263 29.455 29.700 0.030 0.000 0.893 156 E HN 0.396 nan 8.360 nan 0.000 0.570 157 I N 1.795 122.464 120.570 0.166 0.000 2.093 157 I HA -0.297 3.866 4.170 -0.012 0.000 0.239 157 I C 1.459 177.710 176.117 0.223 0.000 1.026 157 I CA 1.874 63.310 61.300 0.227 0.000 1.295 157 I CB -1.024 37.067 38.000 0.152 0.000 1.007 157 I HN 0.671 nan 8.210 nan 0.000 0.401 158 E N 1.468 121.785 120.200 0.194 0.000 2.044 158 E HA 0.352 4.695 4.350 -0.012 0.000 0.282 158 E C -0.965 175.684 176.600 0.082 0.000 1.031 158 E CA -0.256 56.259 56.400 0.192 0.000 0.824 158 E CB 0.514 30.256 29.700 0.070 0.000 1.076 158 E HN 0.272 nan 8.360 nan 0.000 0.395 159 I N 5.287 125.940 120.570 0.138 0.000 2.599 159 I HA 0.272 4.435 4.170 -0.012 0.000 0.285 159 I C -1.737 174.511 176.117 0.218 0.000 1.168 159 I CA -0.472 60.893 61.300 0.109 0.000 1.060 159 I CB 0.963 38.992 38.000 0.049 0.000 1.249 159 I HN 0.405 nan 8.210 nan 0.000 0.442 160 I N 7.156 127.815 120.570 0.150 0.000 2.638 160 I HA 0.804 4.967 4.170 -0.012 0.000 0.286 160 I C 1.026 177.293 176.117 0.249 0.000 1.088 160 I CA 0.517 61.931 61.300 0.189 0.000 1.397 160 I CB 1.012 39.080 38.000 0.114 0.000 1.414 160 I HN 0.799 nan 8.210 nan 0.000 0.566 161 G N 2.361 111.343 108.800 0.302 0.000 2.523 161 G HA2 0.612 4.565 3.960 -0.012 0.000 0.291 161 G HA3 0.612 4.565 3.960 -0.012 0.000 0.291 161 G C -0.951 174.130 174.900 0.303 0.000 1.450 161 G CA -0.244 45.048 45.100 0.321 0.000 0.790 161 G HN 0.857 nan 8.290 nan 0.000 0.496 162 G N -0.941 108.031 108.800 0.286 0.000 2.828 162 G HA2 0.472 4.425 3.960 -0.012 0.000 0.244 162 G HA3 0.472 4.425 3.960 -0.012 0.000 0.244 162 G C 1.016 176.181 174.900 0.441 0.000 1.365 162 G CA 0.314 45.615 45.100 0.334 0.000 1.041 162 G HN 0.871 nan 8.290 nan 0.000 0.560 163 N N 0.674 119.605 118.700 0.385 0.000 2.430 163 N HA -0.151 4.582 4.740 -0.012 0.000 0.186 163 N C 1.107 176.704 175.510 0.145 0.000 1.032 163 N CA 1.636 54.812 53.050 0.209 0.000 0.893 163 N CB -0.334 37.992 38.487 -0.267 0.000 0.957 163 N HN 0.642 nan 8.380 nan 0.000 0.442 164 D N -0.590 119.885 120.400 0.125 0.000 2.378 164 D HA -0.085 4.548 4.640 -0.012 0.000 0.227 164 D C 1.209 177.537 176.300 0.046 0.000 1.012 164 D CA 0.386 54.426 54.000 0.066 0.000 0.905 164 D CB 0.025 40.857 40.800 0.053 0.000 0.895 164 D HN 0.381 nan 8.370 nan 0.000 0.532 165 M N -1.459 118.193 119.600 0.086 0.000 2.312 165 M HA 0.140 4.613 4.480 -0.012 0.000 0.260 165 M C -0.315 175.833 176.300 -0.253 0.000 1.253 165 M CA 0.105 55.340 55.300 -0.108 0.000 1.114 165 M CB 1.236 33.758 32.600 -0.131 0.000 1.660 165 M HN -0.174 nan 8.290 nan 0.000 0.581 166 Y N 0.101 120.517 120.300 0.194 0.000 2.662 166 Y HA 0.575 5.118 4.550 -0.011 0.000 0.335 166 Y C -0.464 175.658 175.900 0.370 0.000 1.066 166 Y CA -0.851 57.390 58.100 0.236 0.000 1.116 166 Y CB 1.495 40.068 38.460 0.188 0.000 1.308 166 Y HN -0.062 nan 8.280 nan 0.000 0.502 167 Q N 0.466 120.600 119.800 0.556 0.000 2.315 167 Q HA 0.390 4.723 4.340 -0.012 0.000 0.273 167 Q C -1.441 174.859 176.000 0.500 0.000 1.053 167 Q CA -0.969 55.133 55.803 0.498 0.000 0.817 167 Q CB 2.553 31.453 28.738 0.270 0.000 1.326 167 Q HN 0.722 nan 8.270 nan 0.000 0.423 168 S N 0.677 116.705 115.700 0.546 0.000 2.422 168 S HA 0.529 4.992 4.470 -0.012 0.000 0.283 168 S C 0.046 174.811 174.600 0.275 0.000 1.163 168 S CA -0.594 57.842 58.200 0.393 0.000 1.054 168 S CB 0.160 63.624 63.200 0.441 0.000 0.967 168 S HN 0.432 nan 8.310 nan 0.000 0.499 169 V N 1.202 121.289 119.914 0.289 0.000 2.864 169 V HA 0.762 4.875 4.120 -0.012 0.000 0.314 169 V C 0.740 177.008 176.094 0.290 0.000 1.073 169 V CA -1.284 61.182 62.300 0.276 0.000 0.956 169 V CB 0.352 32.352 31.823 0.295 0.000 1.023 169 V HN 1.180 nan 8.190 nan 0.000 0.435 170 C N 3.279 122.724 119.300 0.241 0.000 2.640 170 C HA 0.492 4.945 4.460 -0.012 0.000 0.330 170 C C 2.080 177.261 174.990 0.318 0.000 1.416 170 C CA 0.261 59.422 59.018 0.238 0.000 2.396 170 C CB 0.266 28.107 27.740 0.169 0.000 2.330 170 C HN 1.240 nan 8.230 nan 0.000 0.704 171 R N 1.110 121.793 120.500 0.304 0.000 2.103 171 R HA -0.184 4.149 4.340 -0.012 0.000 0.234 171 R C 2.348 178.751 176.300 0.172 0.000 1.132 171 R CA 2.374 58.613 56.100 0.232 0.000 0.925 171 R CB -0.628 29.781 30.300 0.183 0.000 0.842 171 R HN 0.884 nan 8.270 nan 0.000 0.430 172 K N -0.236 120.244 120.400 0.134 0.000 2.218 172 K HA -0.191 4.122 4.320 -0.012 0.000 0.205 172 K C 1.804 178.469 176.600 0.109 0.000 1.046 172 K CA 1.793 58.140 56.287 0.101 0.000 0.933 172 K CB -0.069 32.478 32.500 0.079 0.000 0.728 172 K HN 0.407 nan 8.250 nan 0.000 0.454 173 C N -0.646 118.741 119.300 0.144 0.000 2.485 173 C HA 0.001 4.454 4.460 -0.012 0.000 0.278 173 C C 2.268 177.339 174.990 0.136 0.000 1.356 173 C CA -0.206 58.891 59.018 0.132 0.000 1.747 173 C CB -0.964 26.867 27.740 0.152 0.000 2.001 173 C HN 0.536 nan 8.230 nan 0.000 0.501 174 Y N 2.910 123.251 120.300 0.070 0.000 2.151 174 Y HA -0.129 4.414 4.550 -0.011 0.000 0.284 174 Y C 1.432 177.337 175.900 0.007 0.000 1.166 174 Y CA 1.578 59.700 58.100 0.038 0.000 1.163 174 Y CB -0.293 38.145 38.460 -0.037 0.000 0.974 174 Y HN 0.214 nan 8.280 nan 0.000 0.511 175 V N 1.255 121.216 119.914 0.079 0.000 2.382 175 V HA 0.320 4.433 4.120 -0.012 0.000 0.250 175 V C 0.960 177.018 176.094 -0.060 0.000 1.069 175 V CA -0.302 62.002 62.300 0.006 0.000 1.130 175 V CB -0.784 31.072 31.823 0.054 0.000 1.165 175 V HN 0.376 nan 8.190 nan 0.000 0.483 176 G N 0.000 108.719 108.800 -0.135 0.000 5.446 176 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 176 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 176 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925