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 3p64_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.617 176.600 0.028 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 V N 5.342 125.259 119.914 0.004 0.000 2.318 2 V HA 0.401 4.517 4.120 -0.005 0.000 0.271 2 V C -0.279 175.852 176.094 0.062 0.000 1.030 2 V CA -0.493 61.869 62.300 0.103 0.000 0.844 2 V CB 0.162 32.047 31.823 0.102 0.000 1.015 2 V HN 0.548 nan 8.190 nan 0.000 0.460 3 F N 2.749 122.739 119.950 0.066 0.000 2.418 3 F HA 0.534 5.056 4.527 -0.009 0.000 0.341 3 F C 1.351 177.129 175.800 -0.036 0.000 1.120 3 F CA 0.530 58.516 58.000 -0.023 0.000 1.232 3 F CB 0.778 39.703 39.000 -0.126 0.000 1.175 3 F HN 0.545 nan 8.300 nan 0.000 0.569 4 G N 1.919 110.778 108.800 0.099 0.000 2.572 4 G HA2 0.180 4.137 3.960 -0.005 0.000 0.261 4 G HA3 0.180 4.137 3.960 -0.005 0.000 0.261 4 G C 0.812 175.609 174.900 -0.171 0.000 1.197 4 G CA -0.562 44.558 45.100 0.033 0.000 0.870 4 G HN 0.782 nan 8.290 nan 0.000 0.548 5 R N -0.265 120.127 120.500 -0.181 0.000 2.080 5 R HA -0.120 4.217 4.340 -0.005 0.000 0.236 5 R C 2.382 178.576 176.300 -0.177 0.000 1.137 5 R CA 2.148 58.059 56.100 -0.315 0.000 0.943 5 R CB -0.666 29.692 30.300 0.096 0.000 0.846 5 R HN 0.535 nan 8.270 nan 0.000 0.431 6 c N 0.620 119.194 118.600 -0.044 0.000 2.450 6 c HA -0.007 4.560 4.570 -0.005 0.000 0.279 6 c C 2.505 176.588 174.090 -0.012 0.000 1.335 6 c CA 0.589 56.909 56.329 -0.015 0.000 1.749 6 c CB -0.750 41.767 42.510 0.012 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.633 120.842 120.200 0.016 0.000 2.085 7 E HA -0.262 4.084 4.350 -0.005 0.000 0.194 7 E C 2.019 178.698 176.600 0.132 0.000 0.994 7 E CA 1.232 57.695 56.400 0.105 0.000 0.801 7 E CB -0.165 29.630 29.700 0.159 0.000 0.743 7 E HN 0.499 nan 8.360 nan 0.000 0.453 8 L N 0.709 121.913 121.223 -0.031 0.000 2.056 8 L HA -0.040 4.296 4.340 -0.005 0.000 0.207 8 L C 2.264 178.980 176.870 -0.257 0.000 1.078 8 L CA 2.032 56.648 54.840 -0.372 0.000 0.749 8 L CB -0.784 40.879 42.059 -0.660 0.000 0.901 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.348 122.376 122.820 -0.161 0.000 1.892 9 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 9 A C 2.460 180.013 177.584 -0.053 0.000 1.188 9 A CA 2.174 54.165 52.037 -0.076 0.000 0.631 9 A CB -1.238 17.751 19.000 -0.017 0.000 0.822 9 A HN 0.567 nan 8.150 nan 0.000 0.447 10 A N -0.385 122.417 122.820 -0.030 0.000 1.902 10 A HA 0.179 4.495 4.320 -0.005 0.000 0.217 10 A C 2.506 180.081 177.584 -0.015 0.000 1.181 10 A CA 2.101 54.131 52.037 -0.012 0.000 0.623 10 A CB -0.997 18.010 19.000 0.011 0.000 0.818 10 A HN 1.116 nan 8.150 nan 0.000 0.443 11 A N -0.746 122.074 122.820 0.001 0.000 1.930 11 A HA -0.075 4.242 4.320 -0.005 0.000 0.217 11 A C 2.231 179.844 177.584 0.048 0.000 1.175 11 A CA 1.726 53.797 52.037 0.056 0.000 0.627 11 A CB -0.496 18.550 19.000 0.077 0.000 0.815 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -0.891 118.654 119.600 -0.091 0.000 2.175 12 M HA -0.110 4.367 4.480 -0.005 0.000 0.264 12 M C 2.231 178.465 176.300 -0.110 0.000 1.063 12 M CA 1.871 57.086 55.300 -0.143 0.000 1.119 12 M CB -0.210 32.262 32.600 -0.213 0.000 1.377 12 M HN 0.497 nan 8.290 nan 0.000 0.415 13 K N 0.434 120.790 120.400 -0.074 0.000 2.057 13 K HA -0.143 4.173 4.320 -0.005 0.000 0.206 13 K C 2.104 178.654 176.600 -0.083 0.000 1.050 13 K CA 1.248 57.499 56.287 -0.060 0.000 0.935 13 K CB -0.041 32.440 32.500 -0.031 0.000 0.715 13 K HN 0.168 nan 8.250 nan 0.000 0.439 14 R N -0.262 120.170 120.500 -0.113 0.000 2.105 14 R HA -0.121 4.215 4.340 -0.005 0.000 0.239 14 R C 1.355 177.457 176.300 -0.330 0.000 1.135 14 R CA 1.427 57.391 56.100 -0.226 0.000 0.967 14 R CB -0.202 29.931 30.300 -0.278 0.000 0.861 14 R HN 0.471 nan 8.270 nan 0.000 0.442 15 H N -1.309 117.692 119.070 -0.114 0.000 2.538 15 H HA 0.135 4.688 4.556 -0.005 0.000 0.286 15 H C 0.919 176.145 175.328 -0.170 0.000 1.035 15 H CA 0.721 56.686 56.048 -0.139 0.000 1.169 15 H CB 0.728 30.387 29.762 -0.171 0.000 1.417 15 H HN 0.483 nan 8.280 nan 0.000 0.567 16 G N 1.441 110.196 108.800 -0.075 0.000 2.147 16 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.244 16 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.244 16 G C 0.916 175.755 174.900 -0.102 0.000 1.005 16 G CA 0.367 45.432 45.100 -0.059 0.000 0.713 16 G HN 0.369 nan 8.290 nan 0.000 0.515 17 L N 1.077 122.158 121.223 -0.236 0.000 2.418 17 L HA 0.302 4.639 4.340 -0.005 0.000 0.218 17 L C 1.329 178.073 176.870 -0.209 0.000 1.125 17 L CA 1.121 55.682 54.840 -0.464 0.000 0.835 17 L CB -0.044 41.502 42.059 -0.855 0.000 0.953 17 L HN 0.498 nan 8.230 nan 0.000 0.454 18 D N -1.307 119.068 120.400 -0.041 0.000 2.383 18 D HA 0.008 4.645 4.640 -0.005 0.000 0.252 18 D C 0.866 177.265 176.300 0.165 0.000 1.166 18 D CA 0.087 54.152 54.000 0.108 0.000 0.879 18 D CB 0.323 41.163 40.800 0.067 0.000 1.164 18 D HN 0.098 nan 8.370 nan 0.000 0.462 19 N N 1.670 120.522 118.700 0.254 0.000 2.708 19 N HA -0.288 4.449 4.740 -0.005 0.000 0.251 19 N C -1.235 174.421 175.510 0.243 0.000 1.123 19 N CA 0.420 53.603 53.050 0.222 0.000 0.739 19 N CB -1.864 36.688 38.487 0.108 0.000 1.113 19 N HN 0.617 nan 8.380 nan 0.000 0.561 20 Y N 1.699 122.140 120.300 0.235 0.000 2.544 20 Y HA 0.119 4.668 4.550 -0.002 0.000 0.330 20 Y C 1.303 177.404 175.900 0.335 0.000 1.136 20 Y CA 0.394 58.613 58.100 0.197 0.000 1.417 20 Y CB 0.441 38.935 38.460 0.057 0.000 1.229 20 Y HN 0.131 nan 8.280 nan 0.000 0.532 21 R N 3.899 124.251 120.500 -0.248 0.000 3.741 21 R HA -0.229 4.108 4.340 -0.005 0.000 0.292 21 R C 0.972 177.295 176.300 0.037 0.000 1.176 21 R CA 1.055 57.134 56.100 -0.034 0.000 0.794 21 R CB -2.101 28.332 30.300 0.222 0.000 1.213 21 R HN 1.410 nan 8.270 nan 0.000 0.494 22 G N -1.312 107.485 108.800 -0.006 0.000 2.159 22 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.256 22 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.256 22 G C -0.232 174.551 174.900 -0.195 0.000 0.977 22 G CA 0.469 45.498 45.100 -0.118 0.000 0.652 22 G HN 0.387 nan 8.290 nan 0.000 0.531 23 Y N 2.279 122.643 120.300 0.107 0.000 2.404 23 Y HA 0.520 5.067 4.550 -0.005 0.000 0.344 23 Y C 1.255 177.253 175.900 0.165 0.000 0.970 23 Y CA -0.193 57.921 58.100 0.023 0.000 1.180 23 Y CB 1.123 39.414 38.460 -0.282 0.000 1.138 23 Y HN 0.389 nan 8.280 nan 0.000 0.510 24 S N 2.574 118.397 115.700 0.204 0.000 2.576 24 S HA -0.042 4.425 4.470 -0.005 0.000 0.272 24 S C 1.160 175.944 174.600 0.306 0.000 1.352 24 S CA -0.705 57.627 58.200 0.220 0.000 1.021 24 S CB 0.707 63.995 63.200 0.147 0.000 0.887 24 S HN 0.763 nan 8.310 nan 0.000 0.542 25 L N 2.824 124.218 121.223 0.286 0.000 2.079 25 L HA 0.095 4.432 4.340 -0.005 0.000 0.210 25 L C 2.392 179.414 176.870 0.252 0.000 1.081 25 L CA 2.408 57.426 54.840 0.297 0.000 0.752 25 L CB -1.529 40.631 42.059 0.168 0.000 0.896 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -1.015 107.916 108.800 0.219 0.000 2.432 26 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.219 26 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.219 26 G C 1.493 176.510 174.900 0.194 0.000 1.135 26 G CA 0.671 45.922 45.100 0.252 0.000 0.767 26 G HN 0.461 nan 8.290 nan 0.000 0.550 27 N N 0.219 119.009 118.700 0.149 0.000 2.120 27 N HA -0.116 4.621 4.740 -0.005 0.000 0.188 27 N C 1.989 177.395 175.510 -0.172 0.000 1.024 27 N CA 1.173 54.267 53.050 0.073 0.000 0.852 27 N CB -0.275 38.224 38.487 0.019 0.000 1.003 27 N HN 0.585 nan 8.380 nan 0.000 0.424 28 W N 1.165 122.414 121.300 -0.086 0.000 2.381 28 W HA -0.055 4.603 4.660 -0.003 0.000 0.301 28 W C 2.365 178.745 176.519 -0.232 0.000 1.205 28 W CA 0.116 57.314 57.345 -0.245 0.000 1.285 28 W CB -0.672 28.655 29.460 -0.221 0.000 1.133 28 W HN -0.188 nan 8.180 nan 0.000 0.521 29 V N -0.406 119.539 119.914 0.052 0.000 2.358 29 V HA -0.333 3.784 4.120 -0.005 0.000 0.246 29 V C 2.160 178.070 176.094 -0.307 0.000 1.047 29 V CA 1.724 63.996 62.300 -0.047 0.000 1.035 29 V CB -1.181 30.667 31.823 0.042 0.000 0.658 29 V HN 0.443 nan 8.190 nan 0.000 0.452 30 c N 0.438 118.712 118.600 -0.544 0.000 2.429 30 c HA -0.079 4.488 4.570 -0.005 0.000 0.277 30 c C 3.083 176.872 174.090 -0.502 0.000 1.262 30 c CA 0.862 56.588 56.329 -1.006 0.000 1.733 30 c CB -1.184 40.957 42.510 -0.615 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.483 31 A N 0.418 123.113 122.820 -0.208 0.000 1.902 31 A HA 0.102 4.419 4.320 -0.005 0.000 0.217 31 A C 2.489 179.952 177.584 -0.201 0.000 1.181 31 A CA 2.241 54.193 52.037 -0.143 0.000 0.623 31 A CB -1.199 17.594 19.000 -0.345 0.000 0.818 31 A HN 0.860 nan 8.150 nan 0.000 0.443 32 A N -0.076 122.627 122.820 -0.194 0.000 1.933 32 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 32 A C 2.055 179.499 177.584 -0.232 0.000 1.175 32 A CA 2.321 54.298 52.037 -0.099 0.000 0.628 32 A CB -0.413 18.608 19.000 0.036 0.000 0.814 32 A HN 0.514 nan 8.150 nan 0.000 0.444 33 K N -0.836 119.235 120.400 -0.548 0.000 2.032 33 K HA -0.110 4.207 4.320 -0.005 0.000 0.209 33 K C 1.169 177.278 176.600 -0.817 0.000 1.048 33 K CA 1.859 57.416 56.287 -1.218 0.000 0.927 33 K CB -0.492 30.980 32.500 -1.713 0.000 0.712 33 K HN 0.354 nan 8.250 nan 0.000 0.441 34 F N 0.986 120.745 119.950 -0.319 0.000 2.743 34 F HA 0.178 4.702 4.527 -0.005 0.000 0.297 34 F C 1.927 177.669 175.800 -0.096 0.000 1.131 34 F CA 0.298 58.193 58.000 -0.176 0.000 1.426 34 F CB 0.077 39.002 39.000 -0.124 0.000 1.116 34 F HN 0.055 nan 8.300 nan 0.000 0.583 35 E N -0.194 120.034 120.200 0.047 0.000 2.076 35 E HA -0.064 4.283 4.350 -0.005 0.000 0.190 35 E C 1.946 178.567 176.600 0.035 0.000 0.979 35 E CA 1.653 58.098 56.400 0.076 0.000 0.807 35 E CB -0.292 29.468 29.700 0.100 0.000 0.761 35 E HN 0.387 nan 8.360 nan 0.000 0.454 36 S N -0.831 114.853 115.700 -0.027 0.000 2.787 36 S HA 0.103 4.570 4.470 -0.005 0.000 0.255 36 S C 0.501 175.064 174.600 -0.061 0.000 1.051 36 S CA 0.119 58.313 58.200 -0.009 0.000 1.124 36 S CB 0.249 63.473 63.200 0.040 0.000 1.104 36 S HN 0.049 nan 8.310 nan 0.000 0.623 37 N N 1.211 119.780 118.700 -0.219 0.000 2.725 37 N HA -0.223 4.513 4.740 -0.005 0.000 0.249 37 N C -0.460 174.931 175.510 -0.197 0.000 1.103 37 N CA 0.955 53.791 53.050 -0.357 0.000 0.707 37 N CB -2.248 36.144 38.487 -0.159 0.000 1.043 37 N HN 0.582 nan 8.380 nan 0.000 0.553 38 F N -3.838 116.101 119.950 -0.019 0.000 2.884 38 F HA -0.252 4.271 4.527 -0.007 0.000 0.294 38 F C 0.780 176.654 175.800 0.124 0.000 0.723 38 F CA 0.550 58.571 58.000 0.035 0.000 1.294 38 F CB -2.125 36.918 39.000 0.072 0.000 1.551 38 F HN 0.368 nan 8.300 nan 0.000 0.363 39 N N 1.150 119.980 118.700 0.216 0.000 2.420 39 N HA 0.245 4.982 4.740 -0.005 0.000 0.249 39 N C 1.265 176.872 175.510 0.162 0.000 1.033 39 N CA 0.750 53.904 53.050 0.174 0.000 0.944 39 N CB 1.195 39.743 38.487 0.103 0.000 1.113 39 N HN 0.255 nan 8.380 nan 0.000 0.502 40 T N 0.816 115.485 114.554 0.192 0.000 2.929 40 T HA -0.137 4.210 4.350 -0.005 0.000 0.271 40 T C 1.020 175.793 174.700 0.121 0.000 1.085 40 T CA 1.235 63.432 62.100 0.163 0.000 1.125 40 T CB -0.037 68.942 68.868 0.185 0.000 0.874 40 T HN 0.570 nan 8.240 nan 0.000 0.494 41 Q N 0.686 120.548 119.800 0.103 0.000 2.360 41 Q HA 0.460 4.797 4.340 -0.005 0.000 0.202 41 Q C 0.849 176.896 176.000 0.078 0.000 0.915 41 Q CA -0.175 55.682 55.803 0.089 0.000 0.943 41 Q CB 0.197 28.976 28.738 0.068 0.000 1.064 41 Q HN 0.698 nan 8.270 nan 0.000 0.511 42 A N 1.916 124.779 122.820 0.072 0.000 2.546 42 A HA 0.219 4.536 4.320 -0.005 0.000 0.243 42 A C 0.403 177.995 177.584 0.013 0.000 1.063 42 A CA 0.367 52.429 52.037 0.042 0.000 0.757 42 A CB 0.046 19.073 19.000 0.044 0.000 0.991 42 A HN 0.225 nan 8.150 nan 0.000 0.503 43 T N 0.699 115.228 114.554 -0.041 0.000 2.893 43 T HA 0.701 5.048 4.350 -0.005 0.000 0.293 43 T C -0.917 173.697 174.700 -0.143 0.000 1.027 43 T CA -1.059 60.941 62.100 -0.168 0.000 0.988 43 T CB 1.467 70.215 68.868 -0.199 0.000 1.043 43 T HN 0.583 nan 8.240 nan 0.000 0.461 44 N N 1.325 119.913 118.700 -0.187 0.000 2.425 44 N HA 0.322 5.058 4.740 -0.005 0.000 0.289 44 N C -1.246 174.194 175.510 -0.117 0.000 1.074 44 N CA -0.758 52.229 53.050 -0.106 0.000 0.905 44 N CB 2.908 41.367 38.487 -0.047 0.000 1.586 44 N HN 0.576 nan 8.380 nan 0.000 0.490 45 R N 1.337 121.788 120.500 -0.081 0.000 2.347 45 R HA 0.213 4.550 4.340 -0.005 0.000 0.304 45 R C -0.336 175.947 176.300 -0.029 0.000 1.072 45 R CA 0.008 56.073 56.100 -0.058 0.000 0.980 45 R CB 0.059 30.335 30.300 -0.039 0.000 0.986 45 R HN 0.524 nan 8.270 nan 0.000 0.448 46 N N 0.590 119.279 118.700 -0.018 0.000 2.515 46 N HA 0.054 4.791 4.740 -0.005 0.000 0.279 46 N C 0.838 176.347 175.510 -0.002 0.000 1.164 46 N CA 0.081 53.131 53.050 -0.000 0.000 0.982 46 N CB 1.230 39.725 38.487 0.013 0.000 1.170 46 N HN 0.745 nan 8.380 nan 0.000 0.474 47 T N -2.022 112.533 114.554 0.003 0.000 2.737 47 T HA -0.266 4.081 4.350 -0.005 0.000 0.269 47 T C 1.162 175.861 174.700 -0.002 0.000 1.040 47 T CA 1.684 63.785 62.100 0.001 0.000 1.142 47 T CB -0.382 68.489 68.868 0.005 0.000 0.861 47 T HN 0.722 nan 8.240 nan 0.000 0.456 48 D N 1.085 121.485 120.400 -0.001 0.000 2.349 48 D HA 0.233 4.870 4.640 -0.005 0.000 0.224 48 D C 1.676 177.966 176.300 -0.016 0.000 1.029 48 D CA 0.715 54.710 54.000 -0.008 0.000 0.879 48 D CB -0.707 40.089 40.800 -0.007 0.000 0.906 48 D HN 0.696 nan 8.370 nan 0.000 0.528 49 G N -0.050 108.743 108.800 -0.012 0.000 2.234 49 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.235 49 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.235 49 G C 0.539 175.434 174.900 -0.008 0.000 0.997 49 G CA 0.408 45.501 45.100 -0.013 0.000 0.623 49 G HN 0.828 nan 8.290 nan 0.000 0.514 50 S N -0.210 115.485 115.700 -0.008 0.000 2.617 50 S HA 0.681 5.148 4.470 -0.005 0.000 0.259 50 S C 0.081 174.692 174.600 0.018 0.000 1.301 50 S CA 0.880 59.088 58.200 0.014 0.000 0.984 50 S CB 1.739 64.946 63.200 0.011 0.000 0.954 50 S HN 0.785 nan 8.310 nan 0.000 0.572 51 T N 1.013 115.599 114.554 0.053 0.000 2.900 51 T HA 0.506 4.853 4.350 -0.005 0.000 0.295 51 T C -1.637 173.012 174.700 -0.086 0.000 1.044 51 T CA -0.701 61.346 62.100 -0.089 0.000 0.995 51 T CB 1.493 70.234 68.868 -0.213 0.000 1.072 51 T HN 0.616 nan 8.240 nan 0.000 0.473 52 D N 1.217 121.495 120.400 -0.203 0.000 2.168 52 D HA 0.471 5.108 4.640 -0.005 0.000 0.246 52 D C -1.048 175.103 176.300 -0.250 0.000 1.050 52 D CA -0.058 53.905 54.000 -0.062 0.000 0.857 52 D CB 1.100 41.917 40.800 0.028 0.000 1.169 52 D HN 0.408 nan 8.370 nan 0.000 0.453 53 Y N 0.344 120.703 120.300 0.098 0.000 2.391 53 Y HA 0.530 5.085 4.550 0.007 0.000 0.341 53 Y C 1.031 176.982 175.900 0.085 0.000 0.965 53 Y CA -0.417 57.732 58.100 0.082 0.000 1.067 53 Y CB 2.155 40.660 38.460 0.074 0.000 1.199 53 Y HN 0.646 nan 8.280 nan 0.000 0.450 54 G N 1.715 110.635 108.800 0.200 0.000 2.660 54 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.215 54 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.215 54 G C 0.769 175.738 174.900 0.116 0.000 1.345 54 G CA -0.252 44.940 45.100 0.153 0.000 0.877 54 G HN 1.097 nan 8.290 nan 0.000 0.549 55 I N -2.022 118.600 120.570 0.087 0.000 2.335 55 I HA 0.078 4.245 4.170 -0.005 0.000 0.251 55 I C 1.957 178.100 176.117 0.042 0.000 1.129 55 I CA 1.841 63.175 61.300 0.057 0.000 1.402 55 I CB -0.292 37.703 38.000 -0.008 0.000 1.069 55 I HN 0.297 nan 8.210 nan 0.000 0.424 56 L N 0.914 122.184 121.223 0.077 0.000 2.910 56 L HA 0.250 4.587 4.340 -0.005 0.000 0.252 56 L C 0.080 177.151 176.870 0.335 0.000 1.195 56 L CA -0.155 54.767 54.840 0.136 0.000 1.003 56 L CB 0.048 42.165 42.059 0.096 0.000 1.328 56 L HN 0.234 nan 8.230 nan 0.000 0.540 57 Q N 0.937 120.878 119.800 0.234 0.000 2.439 57 Q HA -0.187 4.149 4.340 -0.005 0.000 0.325 57 Q C -0.095 176.060 176.000 0.258 0.000 1.372 57 Q CA 0.949 56.886 55.803 0.223 0.000 0.909 57 Q CB -1.692 27.163 28.738 0.195 0.000 1.167 57 Q HN 0.514 nan 8.270 nan 0.000 0.418 58 I N 0.877 121.611 120.570 0.274 0.000 2.556 58 I HA 0.017 4.184 4.170 -0.005 0.000 0.284 58 I C 1.154 177.477 176.117 0.343 0.000 1.114 58 I CA 0.235 61.686 61.300 0.251 0.000 1.418 58 I CB 0.480 38.601 38.000 0.201 0.000 1.394 58 I HN 0.169 nan 8.210 nan 0.000 0.552 59 N N 3.052 121.984 118.700 0.388 0.000 2.455 59 N HA 0.067 4.804 4.740 -0.005 0.000 0.280 59 N C 1.074 176.792 175.510 0.347 0.000 1.055 59 N CA -0.351 52.911 53.050 0.354 0.000 0.961 59 N CB 0.989 39.659 38.487 0.304 0.000 1.121 59 N HN 0.686 nan 8.380 nan 0.000 0.476 60 S N 3.216 119.082 115.700 0.276 0.000 2.507 60 S HA -0.049 4.418 4.470 -0.005 0.000 0.235 60 S C 1.766 176.353 174.600 -0.022 0.000 0.988 60 S CA 0.175 58.470 58.200 0.158 0.000 0.944 60 S CB -0.048 63.282 63.200 0.216 0.000 0.762 60 S HN 0.570 nan 8.310 nan 0.000 0.526 61 R N -0.126 120.331 120.500 -0.072 0.000 2.120 61 R HA 0.007 4.344 4.340 -0.005 0.000 0.234 61 R C 0.881 176.714 176.300 -0.779 0.000 1.123 61 R CA 1.442 57.323 56.100 -0.364 0.000 0.975 61 R CB -0.310 29.811 30.300 -0.299 0.000 0.866 61 R HN 0.710 nan 8.270 nan 0.000 0.446 62 W N -3.117 117.976 121.300 -0.346 0.000 3.231 62 W HA 0.107 4.762 4.660 -0.008 0.000 0.234 62 W C 1.401 177.490 176.519 -0.717 0.000 1.099 62 W CA -0.674 56.237 57.345 -0.723 0.000 1.467 62 W CB -0.248 28.369 29.460 -1.406 0.000 0.800 62 W HN -0.018 nan 8.180 nan 0.000 0.739 63 W N -0.167 121.251 121.300 0.197 0.000 2.842 63 W HA 0.252 4.905 4.660 -0.012 0.000 0.267 63 W C 0.772 177.321 176.519 0.050 0.000 1.219 63 W CA 0.080 57.497 57.345 0.120 0.000 1.458 63 W CB 0.018 29.534 29.460 0.093 0.000 1.006 63 W HN -0.306 nan 8.180 nan 0.000 0.603 64 c N -0.673 118.045 118.600 0.196 0.000 3.171 64 c HA 0.667 5.234 4.570 -0.005 0.000 0.308 64 c C -0.635 173.444 174.090 -0.019 0.000 1.334 64 c CA -1.343 55.024 56.329 0.063 0.000 1.473 64 c CB 0.976 43.491 42.510 0.009 0.000 1.866 64 c HN 0.157 nan 8.230 nan 0.000 0.465 65 N N 0.876 119.541 118.700 -0.058 0.000 2.425 65 N HA 0.498 5.235 4.740 -0.005 0.000 0.268 65 N C 0.004 175.450 175.510 -0.107 0.000 0.991 65 N CA -0.049 52.960 53.050 -0.069 0.000 0.931 65 N CB 1.036 39.492 38.487 -0.052 0.000 1.130 65 N HN 0.864 nan 8.380 nan 0.000 0.493 66 D N 2.082 122.436 120.400 -0.077 0.000 2.503 66 D HA 0.186 4.823 4.640 -0.005 0.000 0.218 66 D C 1.017 177.310 176.300 -0.011 0.000 1.183 66 D CA 0.083 54.049 54.000 -0.056 0.000 0.827 66 D CB -0.403 40.407 40.800 0.018 0.000 1.034 66 D HN 0.680 nan 8.370 nan 0.000 0.510 67 G N 2.145 110.932 108.800 -0.023 0.000 2.180 67 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.263 67 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.263 67 G C 0.796 175.689 174.900 -0.011 0.000 0.989 67 G CA 0.688 45.777 45.100 -0.019 0.000 0.692 67 G HN 0.678 nan 8.290 nan 0.000 0.526 68 R N -1.452 119.048 120.500 -0.001 0.000 2.592 68 R HA 0.404 4.741 4.340 -0.005 0.000 0.439 68 R C -0.275 176.020 176.300 -0.008 0.000 0.995 68 R CA 0.196 56.297 56.100 0.001 0.000 1.141 68 R CB -0.042 30.270 30.300 0.020 0.000 1.495 68 R HN 0.131 nan 8.270 nan 0.000 0.579 69 T N 2.546 117.083 114.554 -0.027 0.000 3.331 69 T HA 0.327 4.674 4.350 -0.005 0.000 0.381 69 T C -2.652 171.995 174.700 -0.089 0.000 1.656 69 T CA -1.484 60.585 62.100 -0.052 0.000 1.453 69 T CB 1.398 70.233 68.868 -0.055 0.000 1.066 69 T HN 0.006 nan 8.240 nan 0.000 0.655 70 P HA 0.250 nan 4.420 nan 0.000 0.261 70 P C 1.123 178.350 177.300 -0.122 0.000 1.183 70 P CA 1.125 64.174 63.100 -0.085 0.000 0.761 70 P CB 0.290 31.952 31.700 -0.063 0.000 0.785 71 G N 1.845 110.561 108.800 -0.139 0.000 2.175 71 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.244 71 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.244 71 G C 0.380 175.110 174.900 -0.283 0.000 0.982 71 G CA 0.180 45.176 45.100 -0.173 0.000 0.641 71 G HN 0.791 nan 8.290 nan 0.000 0.527 72 S N -0.153 115.375 115.700 -0.287 0.000 2.669 72 S HA 0.857 5.324 4.470 -0.005 0.000 0.270 72 S C 0.566 174.933 174.600 -0.388 0.000 1.225 72 S CA -0.479 57.465 58.200 -0.427 0.000 0.991 72 S CB 1.876 64.888 63.200 -0.313 0.000 0.987 72 S HN 0.489 nan 8.310 nan 0.000 0.552 73 R N 0.546 120.756 120.500 -0.484 0.000 2.893 73 R HA 0.476 4.813 4.340 -0.005 0.000 0.245 73 R C -0.816 175.390 176.300 -0.157 0.000 1.192 73 R CA -0.813 55.125 56.100 -0.269 0.000 1.077 73 R CB 0.308 30.488 30.300 -0.200 0.000 1.253 73 R HN 0.794 nan 8.270 nan 0.000 0.505 74 N N 0.980 119.644 118.700 -0.060 0.000 2.687 74 N HA 0.162 4.899 4.740 -0.005 0.000 0.275 74 N C 0.199 175.747 175.510 0.064 0.000 1.789 74 N CA -0.008 53.044 53.050 0.004 0.000 0.806 74 N CB 0.104 38.587 38.487 -0.007 0.000 1.256 74 N HN 0.522 nan 8.380 nan 0.000 0.500 75 L N -0.655 120.629 121.223 0.102 0.000 2.291 75 L HA -0.005 4.332 4.340 -0.005 0.000 0.214 75 L C 1.353 178.375 176.870 0.253 0.000 1.120 75 L CA 0.738 55.679 54.840 0.169 0.000 0.799 75 L CB -0.089 42.046 42.059 0.126 0.000 0.925 75 L HN 0.443 nan 8.230 nan 0.000 0.446 76 c N -0.032 118.740 118.600 0.288 0.000 2.626 76 c HA 0.098 4.665 4.570 -0.005 0.000 0.266 76 c C 0.950 175.101 174.090 0.102 0.000 1.317 76 c CA -0.649 55.795 56.329 0.192 0.000 1.716 76 c CB -1.534 41.085 42.510 0.181 0.000 1.819 76 c HN 0.589 nan 8.230 nan 0.000 0.578 77 N N 1.762 120.514 118.700 0.087 0.000 2.696 77 N HA -0.187 4.550 4.740 -0.005 0.000 0.256 77 N C -0.622 174.904 175.510 0.026 0.000 1.031 77 N CA 1.500 54.577 53.050 0.045 0.000 0.730 77 N CB -1.230 37.281 38.487 0.040 0.000 0.894 77 N HN 0.790 nan 8.380 nan 0.000 0.544 78 I N -4.175 116.406 120.570 0.019 0.000 2.918 78 I HA 0.605 4.771 4.170 -0.005 0.000 0.301 78 I C -2.827 173.271 176.117 -0.032 0.000 1.312 78 I CA -2.266 59.031 61.300 -0.005 0.000 1.007 78 I CB 2.911 40.909 38.000 -0.004 0.000 1.281 78 I HN -0.282 nan 8.210 nan 0.000 0.440 79 P HA 0.158 nan 4.420 nan 0.000 0.271 79 P C 0.557 177.765 177.300 -0.154 0.000 1.216 79 P CA -0.136 62.909 63.100 -0.091 0.000 0.771 79 P CB 1.226 32.884 31.700 -0.071 0.000 0.864 80 c N 1.882 120.311 118.600 -0.284 0.000 2.413 80 c HA -0.153 4.414 4.570 -0.005 0.000 0.277 80 c C 2.976 176.805 174.090 -0.434 0.000 1.265 80 c CA 1.926 57.915 56.329 -0.567 0.000 1.752 80 c CB -1.851 39.899 42.510 -1.268 0.000 1.998 80 c HN 0.726 nan 8.230 nan 0.000 0.489 81 S N 1.938 117.482 115.700 -0.260 0.000 2.420 81 S HA -0.173 4.294 4.470 -0.005 0.000 0.237 81 S C 1.874 176.448 174.600 -0.044 0.000 1.023 81 S CA 1.462 59.609 58.200 -0.089 0.000 0.991 81 S CB -0.546 62.628 63.200 -0.043 0.000 0.792 81 S HN 0.673 nan 8.310 nan 0.000 0.488 82 A N 1.373 124.157 122.820 -0.059 0.000 2.125 82 A HA 0.241 4.557 4.320 -0.005 0.000 0.219 82 A C 2.036 179.612 177.584 -0.013 0.000 1.156 82 A CA 0.954 52.974 52.037 -0.029 0.000 0.671 82 A CB -0.676 18.303 19.000 -0.034 0.000 0.794 82 A HN 0.607 nan 8.150 nan 0.000 0.459 83 L N -0.806 120.412 121.223 -0.009 0.000 2.591 83 L HA 0.155 4.491 4.340 -0.005 0.000 0.228 83 L C 1.168 178.088 176.870 0.083 0.000 1.133 83 L CA 0.045 54.907 54.840 0.036 0.000 0.880 83 L CB -0.040 42.059 42.059 0.067 0.000 1.033 83 L HN 0.347 nan 8.230 nan 0.000 0.450 84 L N -1.654 119.616 121.223 0.079 0.000 2.693 84 L HA 0.166 4.503 4.340 -0.005 0.000 0.235 84 L C 1.332 178.247 176.870 0.074 0.000 1.127 84 L CA -0.128 54.772 54.840 0.100 0.000 0.914 84 L CB 0.276 42.406 42.059 0.119 0.000 1.193 84 L HN 0.113 nan 8.230 nan 0.000 0.502 85 S N 0.215 115.945 115.700 0.051 0.000 2.573 85 S HA -0.035 4.432 4.470 -0.005 0.000 0.277 85 S C 1.588 176.228 174.600 0.066 0.000 1.346 85 S CA 0.248 58.473 58.200 0.042 0.000 1.034 85 S CB 1.110 64.322 63.200 0.019 0.000 0.879 85 S HN 0.400 nan 8.310 nan 0.000 0.528 86 S N 1.825 117.558 115.700 0.054 0.000 2.423 86 S HA -0.078 4.389 4.470 -0.005 0.000 0.231 86 S C 0.557 175.227 174.600 0.116 0.000 1.014 86 S CA 0.697 58.936 58.200 0.065 0.000 0.965 86 S CB -0.404 62.796 63.200 0.001 0.000 0.785 86 S HN 0.828 nan 8.310 nan 0.000 0.495 87 D N 1.961 122.405 120.400 0.073 0.000 2.317 87 D HA 0.148 4.785 4.640 -0.005 0.000 0.252 87 D C 1.083 177.372 176.300 -0.019 0.000 1.174 87 D CA -0.461 53.572 54.000 0.055 0.000 0.866 87 D CB 0.904 41.721 40.800 0.029 0.000 1.127 87 D HN 0.506 nan 8.370 nan 0.000 0.467 88 I N 1.026 121.541 120.570 -0.091 0.000 3.564 88 I HA -0.023 4.144 4.170 -0.005 0.000 0.294 88 I C 1.268 177.162 176.117 -0.372 0.000 1.289 88 I CA -0.226 60.948 61.300 -0.210 0.000 1.325 88 I CB -0.170 37.665 38.000 -0.275 0.000 1.039 88 I HN 0.095 nan 8.210 nan 0.000 0.474 89 T N 2.006 116.290 114.554 -0.450 0.000 2.624 89 T HA -0.255 4.092 4.350 -0.005 0.000 0.268 89 T C 2.138 176.698 174.700 -0.233 0.000 1.041 89 T CA 2.236 64.082 62.100 -0.424 0.000 1.159 89 T CB -0.316 68.434 68.868 -0.197 0.000 0.863 89 T HN 0.654 nan 8.240 nan 0.000 0.434 90 A N 1.055 123.786 122.820 -0.148 0.000 1.898 90 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 90 A C 2.645 180.166 177.584 -0.104 0.000 1.181 90 A CA 1.866 53.845 52.037 -0.098 0.000 0.620 90 A CB -0.858 18.108 19.000 -0.057 0.000 0.819 90 A HN 0.431 nan 8.150 nan 0.000 0.442 91 S N -0.433 115.200 115.700 -0.112 0.000 2.368 91 S HA -0.135 4.332 4.470 -0.005 0.000 0.225 91 S C 1.909 176.408 174.600 -0.168 0.000 1.030 91 S CA 1.459 59.600 58.200 -0.098 0.000 0.999 91 S CB -0.426 62.726 63.200 -0.080 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.847 122.604 119.914 -0.260 0.000 2.295 92 V HA -0.175 3.942 4.120 -0.005 0.000 0.246 92 V C 2.143 178.044 176.094 -0.320 0.000 1.049 92 V CA 1.608 63.697 62.300 -0.351 0.000 1.024 92 V CB -0.800 30.794 31.823 -0.383 0.000 0.648 92 V HN 0.417 nan 8.190 nan 0.000 0.447 93 N N -0.545 118.015 118.700 -0.233 0.000 2.104 93 N HA -0.192 4.544 4.740 -0.005 0.000 0.190 93 N C 1.849 177.263 175.510 -0.161 0.000 1.024 93 N CA 1.815 54.753 53.050 -0.186 0.000 0.853 93 N CB -0.890 37.531 38.487 -0.110 0.000 1.008 93 N HN 0.563 nan 8.380 nan 0.000 0.424 94 c N 0.819 119.343 118.600 -0.128 0.000 2.466 94 c HA 0.170 4.736 4.570 -0.005 0.000 0.278 94 c C 2.753 176.735 174.090 -0.182 0.000 1.288 94 c CA 0.915 57.178 56.329 -0.110 0.000 1.722 94 c CB -1.220 41.262 42.510 -0.047 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.296 123.033 122.820 -0.138 0.000 1.933 95 A HA -0.190 4.126 4.320 -0.005 0.000 0.218 95 A C 2.163 179.702 177.584 -0.076 0.000 1.175 95 A CA 1.842 53.880 52.037 0.002 0.000 0.628 95 A CB -0.569 18.413 19.000 -0.031 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.444 96 K N -0.426 119.783 120.400 -0.318 0.000 2.103 96 K HA -0.162 4.154 4.320 -0.005 0.000 0.207 96 K C 2.184 178.744 176.600 -0.066 0.000 1.048 96 K CA 1.677 57.719 56.287 -0.408 0.000 0.930 96 K CB -0.126 31.915 32.500 -0.764 0.000 0.716 96 K HN 0.492 nan 8.250 nan 0.000 0.444 97 K N 1.067 121.404 120.400 -0.106 0.000 2.057 97 K HA -0.069 4.248 4.320 -0.005 0.000 0.206 97 K C 2.000 178.488 176.600 -0.187 0.000 1.050 97 K CA 0.979 57.233 56.287 -0.055 0.000 0.935 97 K CB 0.024 32.515 32.500 -0.014 0.000 0.715 97 K HN 0.048 nan 8.250 nan 0.000 0.439 98 I N 0.336 120.618 120.570 -0.479 0.000 2.179 98 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 98 I C 2.210 178.165 176.117 -0.270 0.000 1.088 98 I CA 0.869 61.712 61.300 -0.762 0.000 1.357 98 I CB -0.185 37.129 38.000 -1.143 0.000 1.051 98 I HN 0.022 nan 8.210 nan 0.000 0.409 99 V N -0.142 119.791 119.914 0.032 0.000 3.305 99 V HA -0.127 3.990 4.120 -0.005 0.000 0.269 99 V C 1.931 178.123 176.094 0.163 0.000 1.157 99 V CA 1.700 64.103 62.300 0.172 0.000 1.157 99 V CB -0.132 31.954 31.823 0.439 0.000 0.772 99 V HN 0.356 nan 8.190 nan 0.000 0.498 100 S N -0.679 115.108 115.700 0.146 0.000 2.556 100 S HA 0.013 4.479 4.470 -0.005 0.000 0.216 100 S C 1.309 175.958 174.600 0.082 0.000 0.970 100 S CA 0.541 58.822 58.200 0.135 0.000 0.912 100 S CB 0.037 63.336 63.200 0.165 0.000 0.790 100 S HN 0.718 nan 8.310 nan 0.000 0.504 101 D N 0.848 121.281 120.400 0.056 0.000 2.363 101 D HA 0.144 4.781 4.640 -0.005 0.000 0.220 101 D C 1.455 177.772 176.300 0.029 0.000 0.994 101 D CA 1.059 55.097 54.000 0.063 0.000 0.890 101 D CB -0.019 40.850 40.800 0.115 0.000 0.906 101 D HN 0.444 nan 8.370 nan 0.000 0.530 102 G N -0.308 108.510 108.800 0.031 0.000 2.545 102 G HA2 -0.212 3.744 3.960 -0.005 0.000 0.195 102 G HA3 -0.212 3.744 3.960 -0.005 0.000 0.195 102 G C 0.909 175.828 174.900 0.032 0.000 1.009 102 G CA -0.134 44.982 45.100 0.027 0.000 0.703 102 G HN 0.222 nan 8.290 nan 0.000 0.479 103 N N 1.863 120.575 118.700 0.019 0.000 2.235 103 N HA 0.348 5.085 4.740 -0.005 0.000 0.209 103 N C 1.613 177.147 175.510 0.040 0.000 1.122 103 N CA 1.315 54.384 53.050 0.032 0.000 0.845 103 N CB 0.854 39.348 38.487 0.013 0.000 1.004 103 N HN 1.136 nan 8.380 nan 0.000 0.499 104 G N 2.040 110.867 108.800 0.045 0.000 2.614 104 G HA2 -0.358 3.598 3.960 -0.005 0.000 0.303 104 G HA3 -0.358 3.598 3.960 -0.005 0.000 0.303 104 G C 0.824 175.588 174.900 -0.226 0.000 1.270 104 G CA 0.424 45.544 45.100 0.033 0.000 0.988 104 G HN 0.285 nan 8.290 nan 0.000 0.551 105 M N 1.653 120.824 119.600 -0.716 0.000 2.659 105 M HA 0.042 4.518 4.480 -0.005 0.000 0.243 105 M C 2.002 178.126 176.300 -0.293 0.000 1.111 105 M CA 0.475 55.199 55.300 -0.960 0.000 1.070 105 M CB -0.339 30.707 32.600 -2.589 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.128 119.835 118.700 0.012 0.000 2.443 106 N HA -0.085 4.652 4.740 -0.005 0.000 0.184 106 N C 1.661 177.246 175.510 0.124 0.000 1.037 106 N CA 1.098 54.307 53.050 0.265 0.000 0.896 106 N CB -0.041 38.582 38.487 0.227 0.000 0.959 106 N HN 0.357 nan 8.380 nan 0.000 0.442 107 A N 0.660 123.451 122.820 -0.048 0.000 2.024 107 A HA -0.129 4.188 4.320 -0.005 0.000 0.220 107 A C 0.710 178.126 177.584 -0.279 0.000 1.164 107 A CA 0.653 52.541 52.037 -0.249 0.000 0.643 107 A CB -0.302 18.353 19.000 -0.575 0.000 0.806 107 A HN 0.320 nan 8.150 nan 0.000 0.451 108 W N 0.241 121.541 121.300 0.001 0.000 2.317 108 W HA 0.381 5.036 4.660 -0.009 0.000 0.327 108 W C 0.604 177.209 176.519 0.144 0.000 1.036 108 W CA -0.826 56.556 57.345 0.062 0.000 1.419 108 W CB 0.824 30.299 29.460 0.025 0.000 1.253 108 W HN -0.018 nan 8.180 nan 0.000 0.392 109 V N 3.613 123.676 119.914 0.248 0.000 2.392 109 V HA -0.331 3.785 4.120 -0.005 0.000 0.249 109 V C 2.319 178.521 176.094 0.181 0.000 1.059 109 V CA 2.620 65.030 62.300 0.183 0.000 1.051 109 V CB -0.927 30.962 31.823 0.109 0.000 0.658 109 V HN 0.681 nan 8.190 nan 0.000 0.455 110 A N -1.052 121.889 122.820 0.203 0.000 1.972 110 A HA -0.273 4.043 4.320 -0.005 0.000 0.219 110 A C 1.936 179.624 177.584 0.173 0.000 1.169 110 A CA 1.796 53.921 52.037 0.146 0.000 0.635 110 A CB -0.851 18.251 19.000 0.170 0.000 0.810 110 A HN 0.753 nan 8.150 nan 0.000 0.446 111 W N 0.657 122.012 121.300 0.090 0.000 2.355 111 W HA -0.202 4.456 4.660 -0.004 0.000 0.309 111 W C 2.398 178.934 176.519 0.028 0.000 1.206 111 W CA 2.109 59.470 57.345 0.027 0.000 1.284 111 W CB -0.190 29.247 29.460 -0.039 0.000 1.145 111 W HN 0.300 nan 8.180 nan 0.000 0.502 112 R N 0.212 120.799 120.500 0.145 0.000 2.081 112 R HA -0.187 4.149 4.340 -0.005 0.000 0.235 112 R C 1.786 177.961 176.300 -0.207 0.000 1.131 112 R CA 1.968 57.996 56.100 -0.119 0.000 0.960 112 R CB -0.590 29.779 30.300 0.116 0.000 0.856 112 R HN 0.144 nan 8.270 nan 0.000 0.436 113 N N -0.064 118.573 118.700 -0.104 0.000 2.446 113 N HA -0.025 4.712 4.740 -0.005 0.000 0.179 113 N C 0.837 176.234 175.510 -0.189 0.000 1.054 113 N CA 0.872 53.848 53.050 -0.123 0.000 0.905 113 N CB 0.308 38.750 38.487 -0.075 0.000 0.973 113 N HN 0.302 nan 8.380 nan 0.000 0.448 114 R N -1.881 118.483 120.500 -0.227 0.000 2.517 114 R HA 0.328 4.665 4.340 -0.005 0.000 0.265 114 R C 0.828 177.029 176.300 -0.165 0.000 0.921 114 R CA 0.009 55.941 56.100 -0.282 0.000 1.054 114 R CB 0.531 30.487 30.300 -0.573 0.000 1.340 114 R HN 0.112 nan 8.270 nan 0.000 0.551 115 c N 0.433 118.863 118.600 -0.284 0.000 2.426 115 c HA 0.186 4.753 4.570 -0.005 0.000 0.436 115 c C 0.953 174.726 174.090 -0.528 0.000 1.380 115 c CA -0.427 55.725 56.329 -0.295 0.000 2.446 115 c CB 0.159 42.471 42.510 -0.331 0.000 2.794 115 c HN 0.258 nan 8.230 nan 0.000 0.559 116 K N 1.269 121.025 120.400 -1.073 0.000 2.491 116 K HA 0.281 4.597 4.320 -0.005 0.000 0.279 116 K C 1.183 177.561 176.600 -0.369 0.000 1.026 116 K CA 1.328 57.044 56.287 -0.951 0.000 1.070 116 K CB -0.208 31.600 32.500 -1.155 0.000 0.887 116 K HN 0.673 nan 8.250 nan 0.000 0.481 117 G N 2.468 111.157 108.800 -0.184 0.000 2.212 117 G HA2 -0.331 3.625 3.960 -0.005 0.000 0.266 117 G HA3 -0.331 3.625 3.960 -0.005 0.000 0.266 117 G C 0.269 175.145 174.900 -0.041 0.000 0.978 117 G CA 0.768 45.822 45.100 -0.077 0.000 0.632 117 G HN 0.874 nan 8.290 nan 0.000 0.537 118 T N -1.954 112.578 114.554 -0.037 0.000 2.824 118 T HA 0.494 4.841 4.350 -0.005 0.000 0.277 118 T C 0.185 174.922 174.700 0.062 0.000 0.975 118 T CA 0.336 62.448 62.100 0.019 0.000 0.966 118 T CB 1.630 70.532 68.868 0.057 0.000 1.054 118 T HN 0.118 nan 8.240 nan 0.000 0.533 119 D N 1.034 121.473 120.400 0.064 0.000 2.600 119 D HA 0.078 4.715 4.640 -0.005 0.000 0.226 119 D C 1.562 177.933 176.300 0.120 0.000 1.119 119 D CA -0.359 53.679 54.000 0.063 0.000 1.051 119 D CB -0.559 40.250 40.800 0.016 0.000 1.106 119 D HN 0.512 nan 8.370 nan 0.000 0.491 120 V N 0.957 120.989 119.914 0.196 0.000 2.913 120 V HA -0.151 3.965 4.120 -0.005 0.000 0.260 120 V C 1.981 178.262 176.094 0.311 0.000 1.098 120 V CA 1.006 63.525 62.300 0.365 0.000 1.121 120 V CB -0.434 31.579 31.823 0.317 0.000 0.714 120 V HN 0.399 nan 8.190 nan 0.000 0.487 121 Q N 1.080 120.979 119.800 0.165 0.000 2.291 121 Q HA -0.129 4.208 4.340 -0.005 0.000 0.206 121 Q C 2.204 178.248 176.000 0.073 0.000 0.976 121 Q CA 1.787 57.665 55.803 0.124 0.000 0.875 121 Q CB -0.276 28.507 28.738 0.076 0.000 0.927 121 Q HN 0.761 nan 8.270 nan 0.000 0.450 122 A N -0.355 122.453 122.820 -0.019 0.000 2.024 122 A HA -0.183 4.134 4.320 -0.005 0.000 0.220 122 A C 1.552 179.016 177.584 -0.199 0.000 1.164 122 A CA 1.098 53.038 52.037 -0.162 0.000 0.643 122 A CB -1.123 17.690 19.000 -0.312 0.000 0.806 122 A HN 0.570 nan 8.150 nan 0.000 0.451 123 W N -0.018 121.316 121.300 0.057 0.000 2.465 123 W HA 0.037 4.695 4.660 -0.003 0.000 0.268 123 W C 1.724 178.268 176.519 0.042 0.000 1.242 123 W CA 0.901 58.283 57.345 0.062 0.000 1.248 123 W CB -0.138 29.369 29.460 0.079 0.000 1.118 123 W HN 0.528 nan 8.180 nan 0.000 0.587 124 I N -2.055 118.638 120.570 0.204 0.000 4.082 124 I HA 0.347 4.514 4.170 -0.005 0.000 0.337 124 I C 1.019 177.176 176.117 0.066 0.000 1.352 124 I CA -0.616 60.760 61.300 0.126 0.000 1.097 124 I CB -0.279 37.793 38.000 0.120 0.000 1.048 124 I HN -0.333 nan 8.210 nan 0.000 0.393 125 R N 2.018 122.540 120.500 0.037 0.000 2.570 125 R HA 0.314 4.650 4.340 -0.005 0.000 0.277 125 R C 1.336 177.642 176.300 0.009 0.000 1.039 125 R CA 1.640 57.745 56.100 0.008 0.000 1.065 125 R CB 0.295 30.579 30.300 -0.026 0.000 0.964 125 R HN 0.568 nan 8.270 nan 0.000 0.428 126 G N 2.538 111.344 108.800 0.009 0.000 2.253 126 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.251 126 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.251 126 G C 0.079 174.988 174.900 0.014 0.000 0.998 126 G CA 0.133 45.238 45.100 0.009 0.000 0.621 126 G HN 0.701 nan 8.290 nan 0.000 0.524 127 c N 1.393 120.006 118.600 0.022 0.000 2.593 127 c HA 0.573 5.140 4.570 -0.005 0.000 0.409 127 c C 1.249 175.349 174.090 0.017 0.000 1.304 127 c CA -0.556 55.786 56.329 0.021 0.000 2.007 127 c CB 0.620 43.148 42.510 0.029 0.000 2.614 127 c HN 0.561 nan 8.230 nan 0.000 0.585 128 R N 2.963 123.470 120.500 0.013 0.000 2.248 128 R HA 0.560 4.897 4.340 -0.005 0.000 0.337 128 R C -0.923 175.383 176.300 0.009 0.000 1.085 128 R CA 0.084 56.190 56.100 0.010 0.000 0.934 128 R CB -0.062 30.242 30.300 0.007 0.000 1.034 128 R HN 0.730 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502