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 1lpi_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 0.000 176.626 176.600 0.044 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 2 V N 4.626 124.548 119.914 0.013 0.000 2.383 2 V HA 0.416 4.529 4.120 -0.012 0.000 0.275 2 V C -0.193 175.934 176.094 0.055 0.000 1.036 2 V CA -0.501 61.861 62.300 0.104 0.000 0.889 2 V CB 0.299 32.182 31.823 0.100 0.000 0.985 2 V HN 0.547 nan 8.190 nan 0.000 0.459 3 F N 2.564 122.532 119.950 0.030 0.000 2.382 3 F HA 0.589 5.118 4.527 0.002 0.000 0.331 3 F C 1.267 176.977 175.800 -0.150 0.000 1.121 3 F CA 0.404 58.354 58.000 -0.084 0.000 1.183 3 F CB 0.940 39.833 39.000 -0.178 0.000 1.207 3 F HN 0.578 nan 8.300 nan 0.000 0.555 4 G N 1.874 110.674 108.800 -0.001 0.000 2.507 4 G HA2 0.209 4.161 3.960 -0.012 0.000 0.271 4 G HA3 0.209 4.161 3.960 -0.012 0.000 0.271 4 G C 0.760 175.504 174.900 -0.260 0.000 1.189 4 G CA -0.536 44.522 45.100 -0.069 0.000 0.859 4 G HN 0.774 nan 8.290 nan 0.000 0.542 5 R N 0.019 120.356 120.500 -0.270 0.000 2.088 5 R HA -0.137 4.196 4.340 -0.012 0.000 0.232 5 R C 2.495 178.690 176.300 -0.174 0.000 1.136 5 R CA 2.259 58.162 56.100 -0.328 0.000 0.926 5 R CB -0.751 29.580 30.300 0.052 0.000 0.837 5 R HN 0.551 nan 8.270 nan 0.000 0.429 6 c N 0.701 119.270 118.600 -0.051 0.000 2.425 6 c HA -0.056 4.506 4.570 -0.012 0.000 0.277 6 c C 2.563 176.646 174.090 -0.012 0.000 1.280 6 c CA 0.868 57.189 56.329 -0.013 0.000 1.744 6 c CB -0.898 41.617 42.510 0.008 0.000 1.989 6 c HN 0.663 nan 8.230 nan 0.000 0.491 7 E N 0.480 120.681 120.200 0.001 0.000 2.085 7 E HA -0.247 4.095 4.350 -0.012 0.000 0.194 7 E C 2.033 178.707 176.600 0.124 0.000 0.994 7 E CA 1.154 57.603 56.400 0.081 0.000 0.801 7 E CB -0.163 29.604 29.700 0.111 0.000 0.743 7 E HN 0.519 nan 8.360 nan 0.000 0.453 8 L N 0.775 121.995 121.223 -0.005 0.000 2.056 8 L HA -0.028 4.304 4.340 -0.012 0.000 0.207 8 L C 2.303 179.058 176.870 -0.192 0.000 1.078 8 L CA 2.043 56.718 54.840 -0.275 0.000 0.749 8 L CB -0.775 40.976 42.059 -0.514 0.000 0.901 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.284 122.467 122.820 -0.114 0.000 1.892 9 A HA -0.233 4.080 4.320 -0.012 0.000 0.218 9 A C 2.458 180.027 177.584 -0.025 0.000 1.188 9 A CA 2.308 54.322 52.037 -0.040 0.000 0.631 9 A CB -1.299 17.707 19.000 0.011 0.000 0.822 9 A HN 0.583 nan 8.150 nan 0.000 0.447 10 A N -0.416 122.398 122.820 -0.009 0.000 1.877 10 A HA 0.179 4.491 4.320 -0.012 0.000 0.216 10 A C 2.537 180.129 177.584 0.013 0.000 1.186 10 A CA 2.185 54.227 52.037 0.008 0.000 0.620 10 A CB -1.078 17.936 19.000 0.024 0.000 0.822 10 A HN 1.135 nan 8.150 nan 0.000 0.443 11 A N -0.499 122.334 122.820 0.021 0.000 1.902 11 A HA -0.131 4.181 4.320 -0.012 0.000 0.217 11 A C 2.275 179.896 177.584 0.062 0.000 1.181 11 A CA 1.872 53.949 52.037 0.067 0.000 0.623 11 A CB -0.553 18.464 19.000 0.028 0.000 0.818 11 A HN 0.542 nan 8.150 nan 0.000 0.443 12 M N -0.894 118.654 119.600 -0.086 0.000 2.132 12 M HA -0.140 4.333 4.480 -0.012 0.000 0.263 12 M C 2.235 178.479 176.300 -0.093 0.000 1.065 12 M CA 2.048 57.263 55.300 -0.143 0.000 1.122 12 M CB -0.333 32.140 32.600 -0.213 0.000 1.365 12 M HN 0.472 nan 8.290 nan 0.000 0.411 13 K N 0.967 121.336 120.400 -0.052 0.000 2.032 13 K HA -0.217 4.096 4.320 -0.012 0.000 0.209 13 K C 2.013 178.586 176.600 -0.045 0.000 1.048 13 K CA 1.774 58.041 56.287 -0.033 0.000 0.927 13 K CB -0.268 32.228 32.500 -0.007 0.000 0.712 13 K HN 0.138 nan 8.250 nan 0.000 0.441 14 R N -0.673 119.802 120.500 -0.043 0.000 2.105 14 R HA -0.152 4.180 4.340 -0.012 0.000 0.239 14 R C 1.147 177.312 176.300 -0.226 0.000 1.135 14 R CA 1.960 57.991 56.100 -0.116 0.000 0.967 14 R CB -0.256 29.971 30.300 -0.121 0.000 0.861 14 R HN 0.449 nan 8.270 nan 0.000 0.442 15 H N -1.578 117.417 119.070 -0.125 0.000 2.536 15 H HA 0.239 4.786 4.556 -0.014 0.000 0.276 15 H C 0.688 175.901 175.328 -0.191 0.000 1.019 15 H CA 0.739 56.693 56.048 -0.156 0.000 1.159 15 H CB 0.945 30.591 29.762 -0.193 0.000 1.373 15 H HN 0.551 nan 8.280 nan 0.000 0.584 16 G N 0.306 109.051 108.800 -0.091 0.000 2.132 16 G HA2 -0.261 3.691 3.960 -0.012 0.000 0.228 16 G HA3 -0.261 3.691 3.960 -0.012 0.000 0.228 16 G C 0.911 175.737 174.900 -0.123 0.000 1.000 16 G CA 0.344 45.396 45.100 -0.079 0.000 0.693 16 G HN 0.437 nan 8.290 nan 0.000 0.515 17 L N -0.039 121.043 121.223 -0.235 0.000 2.341 17 L HA 0.142 4.475 4.340 -0.012 0.000 0.214 17 L C 1.377 178.183 176.870 -0.106 0.000 1.115 17 L CA 0.503 55.079 54.840 -0.439 0.000 0.820 17 L CB -0.077 41.470 42.059 -0.854 0.000 0.944 17 L HN 0.314 nan 8.230 nan 0.000 0.452 18 D N 1.228 121.633 120.400 0.009 0.000 2.451 18 D HA -0.100 4.533 4.640 -0.012 0.000 0.254 18 D C 0.492 176.898 176.300 0.176 0.000 1.204 18 D CA 0.500 54.575 54.000 0.126 0.000 0.896 18 D CB 0.168 41.016 40.800 0.080 0.000 1.136 18 D HN 0.039 nan 8.370 nan 0.000 0.499 19 N N 2.189 121.043 118.700 0.256 0.000 2.782 19 N HA -0.298 4.435 4.740 -0.012 0.000 0.251 19 N C -0.848 174.813 175.510 0.252 0.000 1.101 19 N CA 0.374 53.556 53.050 0.221 0.000 0.764 19 N CB -2.071 36.486 38.487 0.117 0.000 1.122 19 N HN 0.563 nan 8.380 nan 0.000 0.561 20 Y N 2.297 122.743 120.300 0.243 0.000 2.569 20 Y HA 0.090 4.633 4.550 -0.011 0.000 0.332 20 Y C 1.126 177.214 175.900 0.315 0.000 1.120 20 Y CA 0.304 58.520 58.100 0.194 0.000 1.416 20 Y CB 0.452 38.948 38.460 0.061 0.000 1.210 20 Y HN 0.066 nan 8.280 nan 0.000 0.528 21 R N 3.737 124.078 120.500 -0.264 0.000 3.758 21 R HA -0.202 4.131 4.340 -0.012 0.000 0.299 21 R C 1.001 177.326 176.300 0.041 0.000 1.182 21 R CA 0.943 57.001 56.100 -0.071 0.000 0.809 21 R CB -2.378 28.006 30.300 0.139 0.000 1.249 21 R HN 1.472 nan 8.270 nan 0.000 0.497 22 G N -1.597 107.214 108.800 0.018 0.000 2.162 22 G HA2 -0.389 3.564 3.960 -0.012 0.000 0.260 22 G HA3 -0.389 3.564 3.960 -0.012 0.000 0.260 22 G C -0.160 174.671 174.900 -0.115 0.000 0.976 22 G CA 0.585 45.647 45.100 -0.064 0.000 0.655 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 Y N 2.163 122.521 120.300 0.097 0.000 2.350 23 Y HA 0.507 5.049 4.550 -0.012 0.000 0.340 23 Y C 1.270 177.256 175.900 0.145 0.000 1.006 23 Y CA -0.118 57.995 58.100 0.021 0.000 1.166 23 Y CB 1.183 39.490 38.460 -0.255 0.000 1.168 23 Y HN 0.365 nan 8.280 nan 0.000 0.502 24 S N 2.537 118.360 115.700 0.205 0.000 2.600 24 S HA 0.038 4.500 4.470 -0.012 0.000 0.265 24 S C 1.098 175.874 174.600 0.294 0.000 1.325 24 S CA -0.770 57.564 58.200 0.222 0.000 1.002 24 S CB 0.828 64.119 63.200 0.151 0.000 0.921 24 S HN 0.740 nan 8.310 nan 0.000 0.554 25 L N 2.606 124.004 121.223 0.290 0.000 2.043 25 L HA 0.041 4.374 4.340 -0.012 0.000 0.212 25 L C 2.542 179.566 176.870 0.258 0.000 1.075 25 L CA 2.486 57.509 54.840 0.306 0.000 0.752 25 L CB -1.619 40.549 42.059 0.182 0.000 0.891 25 L HN 1.035 nan 8.230 nan 0.000 0.432 26 G N -0.845 108.090 108.800 0.224 0.000 2.503 26 G HA2 -0.359 3.593 3.960 -0.012 0.000 0.221 26 G HA3 -0.359 3.593 3.960 -0.012 0.000 0.221 26 G C 1.516 176.540 174.900 0.206 0.000 1.131 26 G CA 1.021 46.278 45.100 0.261 0.000 0.756 26 G HN 0.493 nan 8.290 nan 0.000 0.572 27 N N 0.169 118.957 118.700 0.147 0.000 2.084 27 N HA -0.113 4.620 4.740 -0.012 0.000 0.190 27 N C 2.011 177.409 175.510 -0.187 0.000 1.030 27 N CA 1.315 54.397 53.050 0.053 0.000 0.849 27 N CB -0.325 38.122 38.487 -0.067 0.000 1.012 27 N HN 0.614 nan 8.380 nan 0.000 0.423 28 W N 1.130 122.363 121.300 -0.112 0.000 2.388 28 W HA -0.024 4.629 4.660 -0.012 0.000 0.294 28 W C 2.341 178.714 176.519 -0.243 0.000 1.212 28 W CA 0.066 57.250 57.345 -0.268 0.000 1.271 28 W CB -0.619 28.693 29.460 -0.246 0.000 1.126 28 W HN -0.186 nan 8.180 nan 0.000 0.535 29 V N -0.519 119.429 119.914 0.056 0.000 2.358 29 V HA -0.317 3.796 4.120 -0.012 0.000 0.246 29 V C 2.181 178.081 176.094 -0.323 0.000 1.047 29 V CA 1.683 63.973 62.300 -0.016 0.000 1.035 29 V CB -1.168 30.709 31.823 0.088 0.000 0.658 29 V HN 0.410 nan 8.190 nan 0.000 0.452 30 c N 0.524 118.778 118.600 -0.577 0.000 2.413 30 c HA -0.157 4.406 4.570 -0.012 0.000 0.276 30 c C 3.093 176.858 174.090 -0.542 0.000 1.248 30 c CA 1.046 56.737 56.329 -1.062 0.000 1.742 30 c CB -1.203 40.956 42.510 -0.586 0.000 2.017 30 c HN 0.584 nan 8.230 nan 0.000 0.481 31 A N 0.267 122.943 122.820 -0.240 0.000 1.877 31 A HA 0.092 4.405 4.320 -0.012 0.000 0.216 31 A C 2.481 179.929 177.584 -0.226 0.000 1.186 31 A CA 2.318 54.257 52.037 -0.164 0.000 0.620 31 A CB -1.199 17.580 19.000 -0.368 0.000 0.822 31 A HN 0.855 nan 8.150 nan 0.000 0.443 32 A N 0.012 122.687 122.820 -0.242 0.000 1.902 32 A HA -0.141 4.172 4.320 -0.012 0.000 0.217 32 A C 2.054 179.422 177.584 -0.361 0.000 1.181 32 A CA 2.403 54.341 52.037 -0.164 0.000 0.623 32 A CB -0.442 18.558 19.000 -0.001 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.443 33 K N -0.422 119.536 120.400 -0.737 0.000 2.001 33 K HA -0.150 4.163 4.320 -0.012 0.000 0.214 33 K C 1.355 177.434 176.600 -0.869 0.000 1.050 33 K CA 2.102 57.545 56.287 -1.407 0.000 0.934 33 K CB -0.753 30.668 32.500 -1.799 0.000 0.718 33 K HN 0.327 nan 8.250 nan 0.000 0.443 34 F N 1.413 121.123 119.950 -0.400 0.000 2.456 34 F HA 0.069 4.590 4.527 -0.010 0.000 0.298 34 F C 2.134 177.855 175.800 -0.132 0.000 1.104 34 F CA 0.784 58.654 58.000 -0.216 0.000 1.435 34 F CB -0.188 38.719 39.000 -0.155 0.000 1.078 34 F HN 0.146 nan 8.300 nan 0.000 0.546 35 E N -0.488 119.724 120.200 0.019 0.000 2.112 35 E HA -0.072 4.270 4.350 -0.012 0.000 0.190 35 E C 1.902 178.515 176.600 0.022 0.000 0.979 35 E CA 1.573 58.008 56.400 0.060 0.000 0.814 35 E CB -0.210 29.543 29.700 0.090 0.000 0.762 35 E HN 0.411 nan 8.360 nan 0.000 0.460 36 S N -0.780 114.893 115.700 -0.046 0.000 2.817 36 S HA 0.077 4.539 4.470 -0.012 0.000 0.262 36 S C 0.420 174.983 174.600 -0.061 0.000 1.051 36 S CA 0.149 58.336 58.200 -0.020 0.000 1.185 36 S CB 0.148 63.361 63.200 0.023 0.000 1.152 36 S HN 0.057 nan 8.310 nan 0.000 0.653 37 N N 1.138 119.715 118.700 -0.205 0.000 2.725 37 N HA -0.223 4.510 4.740 -0.012 0.000 0.249 37 N C -0.387 175.031 175.510 -0.153 0.000 1.103 37 N CA 1.001 53.868 53.050 -0.304 0.000 0.707 37 N CB -2.292 36.127 38.487 -0.113 0.000 1.043 37 N HN 0.632 nan 8.380 nan 0.000 0.553 38 F N -3.812 116.121 119.950 -0.029 0.000 2.884 38 F HA -0.256 4.264 4.527 -0.012 0.000 0.294 38 F C 0.707 176.568 175.800 0.101 0.000 0.723 38 F CA 0.712 58.724 58.000 0.019 0.000 1.294 38 F CB -2.111 36.922 39.000 0.055 0.000 1.551 38 F HN 0.427 nan 8.300 nan 0.000 0.363 39 N N 0.776 119.605 118.700 0.215 0.000 2.437 39 N HA 0.344 5.076 4.740 -0.012 0.000 0.259 39 N C 1.090 176.693 175.510 0.155 0.000 0.983 39 N CA 0.516 53.670 53.050 0.175 0.000 0.937 39 N CB 1.267 39.820 38.487 0.110 0.000 1.122 39 N HN 0.170 nan 8.380 nan 0.000 0.499 40 T N 0.556 115.219 114.554 0.182 0.000 3.051 40 T HA -0.079 4.264 4.350 -0.012 0.000 0.269 40 T C 0.880 175.651 174.700 0.118 0.000 1.127 40 T CA 1.101 63.291 62.100 0.150 0.000 1.107 40 T CB -0.079 68.893 68.868 0.174 0.000 0.898 40 T HN 0.587 nan 8.240 nan 0.000 0.517 41 Q N 0.550 120.411 119.800 0.103 0.000 2.247 41 Q HA 0.467 4.800 4.340 -0.012 0.000 0.204 41 Q C 0.610 176.656 176.000 0.077 0.000 0.872 41 Q CA -0.336 55.521 55.803 0.090 0.000 0.951 41 Q CB 0.445 29.226 28.738 0.071 0.000 1.099 41 Q HN 0.669 nan 8.270 nan 0.000 0.501 42 A N 1.814 124.677 122.820 0.071 0.000 2.488 42 A HA 0.286 4.599 4.320 -0.012 0.000 0.249 42 A C 0.358 177.949 177.584 0.010 0.000 1.083 42 A CA 0.170 52.231 52.037 0.040 0.000 0.768 42 A CB 0.105 19.129 19.000 0.040 0.000 1.017 42 A HN 0.198 nan 8.150 nan 0.000 0.496 43 T N 0.770 115.298 114.554 -0.043 0.000 2.861 43 T HA 0.673 5.015 4.350 -0.012 0.000 0.287 43 T C -0.831 173.788 174.700 -0.135 0.000 1.003 43 T CA -1.028 60.973 62.100 -0.164 0.000 0.977 43 T CB 1.371 70.114 68.868 -0.208 0.000 0.996 43 T HN 0.560 nan 8.240 nan 0.000 0.448 44 N N 1.424 120.020 118.700 -0.173 0.000 2.397 44 N HA 0.355 5.087 4.740 -0.012 0.000 0.291 44 N C -1.072 174.373 175.510 -0.109 0.000 1.065 44 N CA -0.749 52.241 53.050 -0.099 0.000 0.884 44 N CB 3.050 41.511 38.487 -0.043 0.000 1.551 44 N HN 0.612 nan 8.380 nan 0.000 0.487 45 R N 1.390 121.845 120.500 -0.076 0.000 2.441 45 R HA 0.269 4.602 4.340 -0.012 0.000 0.284 45 R C -0.453 175.835 176.300 -0.020 0.000 1.070 45 R CA 0.039 56.108 56.100 -0.050 0.000 1.047 45 R CB 0.378 30.659 30.300 -0.033 0.000 1.016 45 R HN 0.553 nan 8.270 nan 0.000 0.477 46 N N -0.167 118.531 118.700 -0.004 0.000 2.477 46 N HA 0.140 4.872 4.740 -0.012 0.000 0.284 46 N C 0.466 175.983 175.510 0.011 0.000 1.182 46 N CA -0.231 52.826 53.050 0.011 0.000 0.949 46 N CB 1.607 40.111 38.487 0.028 0.000 1.204 46 N HN 0.779 nan 8.380 nan 0.000 0.526 47 T N -2.574 111.988 114.554 0.013 0.000 2.915 47 T HA -0.182 4.160 4.350 -0.012 0.000 0.269 47 T C 1.114 175.821 174.700 0.012 0.000 1.071 47 T CA 1.280 63.387 62.100 0.011 0.000 1.132 47 T CB -0.330 68.544 68.868 0.011 0.000 0.878 47 T HN 0.672 nan 8.240 nan 0.000 0.479 48 D N 1.066 121.476 120.400 0.017 0.000 2.363 48 D HA 0.186 4.818 4.640 -0.012 0.000 0.226 48 D C 1.707 178.012 176.300 0.009 0.000 1.020 48 D CA 0.751 54.759 54.000 0.014 0.000 0.892 48 D CB -0.833 39.981 40.800 0.023 0.000 0.900 48 D HN 0.654 nan 8.370 nan 0.000 0.531 49 G N -0.118 108.688 108.800 0.011 0.000 2.241 49 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.244 49 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.244 49 G C 0.509 175.421 174.900 0.021 0.000 0.998 49 G CA 0.508 45.614 45.100 0.010 0.000 0.621 49 G HN 0.868 nan 8.290 nan 0.000 0.519 50 S N -0.372 115.345 115.700 0.029 0.000 2.634 50 S HA 0.744 5.206 4.470 -0.012 0.000 0.261 50 S C 0.033 174.665 174.600 0.053 0.000 1.271 50 S CA 0.831 59.064 58.200 0.055 0.000 0.985 50 S CB 1.951 65.192 63.200 0.069 0.000 0.968 50 S HN 0.760 nan 8.310 nan 0.000 0.568 51 T N 1.166 115.772 114.554 0.086 0.000 2.909 51 T HA 0.480 4.823 4.350 -0.012 0.000 0.299 51 T C -1.653 173.004 174.700 -0.072 0.000 1.073 51 T CA -0.738 61.329 62.100 -0.056 0.000 0.999 51 T CB 1.449 70.218 68.868 -0.166 0.000 1.098 51 T HN 0.652 nan 8.240 nan 0.000 0.477 52 D N 1.313 121.608 120.400 -0.176 0.000 2.163 52 D HA 0.430 5.063 4.640 -0.012 0.000 0.248 52 D C -0.981 175.166 176.300 -0.256 0.000 1.035 52 D CA -0.067 53.898 54.000 -0.058 0.000 0.872 52 D CB 1.280 42.095 40.800 0.025 0.000 1.183 52 D HN 0.422 nan 8.370 nan 0.000 0.445 53 Y N 0.014 120.370 120.300 0.094 0.000 2.391 53 Y HA 0.495 5.037 4.550 -0.014 0.000 0.341 53 Y C 1.030 176.979 175.900 0.081 0.000 0.965 53 Y CA -0.357 57.791 58.100 0.080 0.000 1.067 53 Y CB 2.189 40.694 38.460 0.075 0.000 1.199 53 Y HN 0.679 nan 8.280 nan 0.000 0.450 54 G N 1.778 110.699 108.800 0.202 0.000 2.725 54 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.220 54 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.220 54 G C 0.420 175.387 174.900 0.113 0.000 1.357 54 G CA -0.083 45.108 45.100 0.150 0.000 0.866 54 G HN 0.853 nan 8.290 nan 0.000 0.548 55 I N -0.291 120.328 120.570 0.082 0.000 2.614 55 I HA 0.136 4.298 4.170 -0.012 0.000 0.258 55 I C 1.920 178.060 176.117 0.038 0.000 1.189 55 I CA 1.538 62.869 61.300 0.051 0.000 1.462 55 I CB -0.126 37.874 38.000 0.000 0.000 1.092 55 I HN 0.386 nan 8.210 nan 0.000 0.442 56 L N 0.307 121.580 121.223 0.083 0.000 2.959 56 L HA 0.244 4.576 4.340 -0.012 0.000 0.259 56 L C 0.076 177.160 176.870 0.357 0.000 1.185 56 L CA -0.171 54.763 54.840 0.157 0.000 0.998 56 L CB 0.186 42.331 42.059 0.142 0.000 1.337 56 L HN 0.137 nan 8.230 nan 0.000 0.555 57 Q N 1.073 121.012 119.800 0.232 0.000 2.452 57 Q HA -0.170 4.162 4.340 -0.012 0.000 0.318 57 Q C -0.239 175.894 176.000 0.222 0.000 1.386 57 Q CA 0.938 56.865 55.803 0.206 0.000 0.872 57 Q CB -1.646 27.204 28.738 0.187 0.000 1.151 57 Q HN 0.488 nan 8.270 nan 0.000 0.417 58 I N 1.047 121.761 120.570 0.239 0.000 2.441 58 I HA 0.086 4.248 4.170 -0.012 0.000 0.287 58 I C 1.258 177.563 176.117 0.314 0.000 1.049 58 I CA -0.026 61.397 61.300 0.206 0.000 1.381 58 I CB 0.643 38.740 38.000 0.163 0.000 1.409 58 I HN 0.141 nan 8.210 nan 0.000 0.523 59 N N 3.827 122.742 118.700 0.358 0.000 2.499 59 N HA 0.026 4.759 4.740 -0.012 0.000 0.281 59 N C 0.947 176.688 175.510 0.386 0.000 1.098 59 N CA -0.115 53.155 53.050 0.366 0.000 0.979 59 N CB 1.376 40.060 38.487 0.329 0.000 1.121 59 N HN 0.707 nan 8.380 nan 0.000 0.466 60 S N 3.378 119.267 115.700 0.315 0.000 2.522 60 S HA -0.067 4.396 4.470 -0.012 0.000 0.227 60 S C 1.747 176.393 174.600 0.077 0.000 0.986 60 S CA 0.308 58.642 58.200 0.223 0.000 0.929 60 S CB 0.040 63.413 63.200 0.288 0.000 0.769 60 S HN 0.667 nan 8.310 nan 0.000 0.529 61 R N -0.213 120.322 120.500 0.060 0.000 2.081 61 R HA 0.002 4.335 4.340 -0.012 0.000 0.235 61 R C 1.216 177.273 176.300 -0.405 0.000 1.131 61 R CA 2.015 58.024 56.100 -0.151 0.000 0.960 61 R CB -0.133 30.122 30.300 -0.075 0.000 0.856 61 R HN 0.611 nan 8.270 nan 0.000 0.436 62 W N -2.966 118.132 121.300 -0.337 0.000 2.866 62 W HA 0.232 4.884 4.660 -0.013 0.000 0.258 62 W C 1.096 177.186 176.519 -0.715 0.000 1.183 62 W CA -0.537 56.379 57.345 -0.715 0.000 1.451 62 W CB -0.133 28.542 29.460 -1.309 0.000 0.959 62 W HN 0.036 nan 8.180 nan 0.000 0.622 63 W N -0.383 121.031 121.300 0.190 0.000 2.842 63 W HA 0.271 4.923 4.660 -0.012 0.000 0.267 63 W C 0.656 177.204 176.519 0.048 0.000 1.219 63 W CA 0.022 57.432 57.345 0.109 0.000 1.458 63 W CB -0.097 29.413 29.460 0.084 0.000 1.006 63 W HN -0.318 nan 8.180 nan 0.000 0.603 64 c N -0.774 117.946 118.600 0.199 0.000 3.090 64 c HA 0.553 5.116 4.570 -0.012 0.000 0.305 64 c C -0.522 173.563 174.090 -0.007 0.000 1.292 64 c CA -1.228 55.144 56.329 0.071 0.000 1.482 64 c CB 1.123 43.648 42.510 0.024 0.000 1.897 64 c HN 0.229 nan 8.230 nan 0.000 0.469 65 N N 1.180 119.851 118.700 -0.048 0.000 2.419 65 N HA 0.325 5.057 4.740 -0.012 0.000 0.277 65 N C -0.545 174.906 175.510 -0.099 0.000 1.006 65 N CA 0.001 53.015 53.050 -0.060 0.000 0.923 65 N CB 1.457 39.915 38.487 -0.048 0.000 1.140 65 N HN 0.941 nan 8.380 nan 0.000 0.488 66 D N 2.293 122.649 120.400 -0.073 0.000 2.479 66 D HA 0.177 4.810 4.640 -0.012 0.000 0.218 66 D C 1.110 177.404 176.300 -0.010 0.000 1.177 66 D CA 0.062 54.021 54.000 -0.068 0.000 0.830 66 D CB -0.207 40.592 40.800 -0.002 0.000 1.014 66 D HN 0.785 nan 8.370 nan 0.000 0.503 67 G N 2.162 110.952 108.800 -0.017 0.000 2.196 67 G HA2 -0.399 3.554 3.960 -0.012 0.000 0.268 67 G HA3 -0.399 3.554 3.960 -0.012 0.000 0.268 67 G C 0.885 175.785 174.900 0.001 0.000 0.975 67 G CA 0.635 45.729 45.100 -0.010 0.000 0.648 67 G HN 0.675 nan 8.290 nan 0.000 0.538 68 R N -0.722 119.787 120.500 0.016 0.000 2.615 68 R HA 0.384 4.717 4.340 -0.012 0.000 0.448 68 R C -0.578 175.731 176.300 0.015 0.000 1.009 68 R CA 0.234 56.344 56.100 0.018 0.000 1.111 68 R CB 0.034 30.354 30.300 0.033 0.000 1.461 68 R HN 0.161 nan 8.270 nan 0.000 0.587 69 T N 2.953 117.507 114.554 0.000 0.000 2.963 69 T HA 0.341 4.684 4.350 -0.012 0.000 0.343 69 T C -2.673 171.995 174.700 -0.053 0.000 1.146 69 T CA -1.550 60.540 62.100 -0.017 0.000 1.016 69 T CB 1.676 70.540 68.868 -0.007 0.000 1.046 69 T HN 0.064 nan 8.240 nan 0.000 0.496 70 P HA 0.314 nan 4.420 nan 0.000 0.266 70 P C 1.009 178.248 177.300 -0.101 0.000 1.215 70 P CA 0.691 63.752 63.100 -0.066 0.000 0.763 70 P CB 0.318 31.988 31.700 -0.050 0.000 0.806 71 G N 2.034 110.762 108.800 -0.121 0.000 2.137 71 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.237 71 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.237 71 G C 0.326 175.075 174.900 -0.253 0.000 1.002 71 G CA 0.074 45.070 45.100 -0.174 0.000 0.702 71 G HN 0.798 nan 8.290 nan 0.000 0.515 72 S N -0.933 114.641 115.700 -0.210 0.000 2.562 72 S HA 0.469 4.931 4.470 -0.012 0.000 0.281 72 S C 1.368 175.806 174.600 -0.271 0.000 1.333 72 S CA 0.497 58.550 58.200 -0.245 0.000 1.052 72 S CB 1.267 64.384 63.200 -0.138 0.000 0.884 72 S HN 0.460 nan 8.310 nan 0.000 0.506 73 R N 1.638 121.930 120.500 -0.347 0.000 2.237 73 R HA 0.148 4.481 4.340 -0.012 0.000 0.195 73 R C 0.211 176.423 176.300 -0.147 0.000 0.956 73 R CA 0.337 56.272 56.100 -0.275 0.000 1.029 73 R CB -0.194 29.890 30.300 -0.360 0.000 0.972 73 R HN 0.871 nan 8.270 nan 0.000 0.493 74 N N 1.062 119.695 118.700 -0.111 0.000 2.714 74 N HA -0.187 4.546 4.740 -0.012 0.000 0.253 74 N C 0.062 175.588 175.510 0.027 0.000 1.024 74 N CA 0.278 53.315 53.050 -0.022 0.000 0.726 74 N CB -1.133 37.339 38.487 -0.025 0.000 0.908 74 N HN 0.259 nan 8.380 nan 0.000 0.542 75 L N -1.497 119.750 121.223 0.040 0.000 2.456 75 L HA -0.069 4.264 4.340 -0.012 0.000 0.224 75 L C 1.810 178.833 176.870 0.254 0.000 1.148 75 L CA 0.870 55.787 54.840 0.129 0.000 0.825 75 L CB -0.102 41.989 42.059 0.053 0.000 0.937 75 L HN 0.451 nan 8.230 nan 0.000 0.450 76 c N -0.407 118.361 118.600 0.281 0.000 2.791 76 c HA 0.175 4.738 4.570 -0.012 0.000 0.270 76 c C 1.031 175.184 174.090 0.105 0.000 1.257 76 c CA -0.513 55.935 56.329 0.197 0.000 1.699 76 c CB -1.841 40.782 42.510 0.189 0.000 1.904 76 c HN 0.636 nan 8.230 nan 0.000 0.603 77 N N 1.119 119.869 118.700 0.083 0.000 2.738 77 N HA -0.163 4.569 4.740 -0.012 0.000 0.249 77 N C -0.644 174.882 175.510 0.027 0.000 1.047 77 N CA 0.864 53.939 53.050 0.043 0.000 0.707 77 N CB -0.937 37.573 38.487 0.038 0.000 0.937 77 N HN 0.785 nan 8.380 nan 0.000 0.545 78 I N -4.827 115.757 120.570 0.023 0.000 3.006 78 I HA 0.693 4.856 4.170 -0.012 0.000 0.306 78 I C -2.739 173.361 176.117 -0.028 0.000 1.250 78 I CA -2.465 58.834 61.300 -0.001 0.000 0.996 78 I CB 2.532 40.533 38.000 0.001 0.000 1.261 78 I HN -0.289 nan 8.210 nan 0.000 0.442 79 P HA 0.171 nan 4.420 nan 0.000 0.275 79 P C 0.407 177.615 177.300 -0.152 0.000 1.228 79 P CA -0.207 62.839 63.100 -0.089 0.000 0.786 79 P CB 1.278 32.937 31.700 -0.068 0.000 0.927 80 c N 1.320 119.744 118.600 -0.294 0.000 2.419 80 c HA -0.108 4.455 4.570 -0.012 0.000 0.281 80 c C 2.904 176.749 174.090 -0.408 0.000 1.336 80 c CA 1.604 57.605 56.329 -0.547 0.000 1.770 80 c CB -1.863 39.818 42.510 -1.382 0.000 1.929 80 c HN 0.707 nan 8.230 nan 0.000 0.509 81 S N 1.928 117.475 115.700 -0.255 0.000 2.419 81 S HA -0.084 4.379 4.470 -0.012 0.000 0.233 81 S C 1.912 176.488 174.600 -0.040 0.000 1.016 81 S CA 1.250 59.395 58.200 -0.093 0.000 0.974 81 S CB -0.469 62.706 63.200 -0.042 0.000 0.786 81 S HN 0.630 nan 8.310 nan 0.000 0.492 82 A N 1.822 124.609 122.820 -0.055 0.000 2.070 82 A HA 0.188 4.500 4.320 -0.012 0.000 0.220 82 A C 2.089 179.669 177.584 -0.006 0.000 1.159 82 A CA 1.066 53.089 52.037 -0.024 0.000 0.656 82 A CB -0.769 18.215 19.000 -0.026 0.000 0.800 82 A HN 0.598 nan 8.150 nan 0.000 0.453 83 L N -0.752 120.468 121.223 -0.004 0.000 2.610 83 L HA 0.069 4.401 4.340 -0.012 0.000 0.232 83 L C 1.349 178.266 176.870 0.079 0.000 1.149 83 L CA 0.176 55.040 54.840 0.039 0.000 0.872 83 L CB -0.186 41.918 42.059 0.076 0.000 0.992 83 L HN 0.365 nan 8.230 nan 0.000 0.447 84 L N -1.864 119.406 121.223 0.079 0.000 2.693 84 L HA 0.155 4.488 4.340 -0.012 0.000 0.235 84 L C 1.357 178.274 176.870 0.079 0.000 1.127 84 L CA -0.151 54.750 54.840 0.102 0.000 0.914 84 L CB 0.345 42.477 42.059 0.122 0.000 1.193 84 L HN 0.083 nan 8.230 nan 0.000 0.502 85 S N 0.179 115.913 115.700 0.057 0.000 2.569 85 S HA -0.046 4.416 4.470 -0.012 0.000 0.274 85 S C 1.560 176.205 174.600 0.075 0.000 1.353 85 S CA 0.308 58.538 58.200 0.049 0.000 1.023 85 S CB 0.989 64.206 63.200 0.029 0.000 0.876 85 S HN 0.408 nan 8.310 nan 0.000 0.540 86 S N 1.319 117.057 115.700 0.063 0.000 2.453 86 S HA -0.013 4.450 4.470 -0.012 0.000 0.231 86 S C 0.441 175.123 174.600 0.136 0.000 1.005 86 S CA 0.340 58.591 58.200 0.084 0.000 0.949 86 S CB -0.251 62.954 63.200 0.008 0.000 0.774 86 S HN 0.788 nan 8.310 nan 0.000 0.510 87 D N 1.959 122.406 120.400 0.078 0.000 2.313 87 D HA 0.195 4.828 4.640 -0.012 0.000 0.239 87 D C 1.018 177.308 176.300 -0.017 0.000 1.142 87 D CA -0.665 53.368 54.000 0.054 0.000 0.847 87 D CB 0.998 41.818 40.800 0.033 0.000 1.082 87 D HN 0.425 nan 8.370 nan 0.000 0.480 88 I N 1.028 121.535 120.570 -0.105 0.000 3.564 88 I HA -0.019 4.144 4.170 -0.012 0.000 0.294 88 I C 1.336 177.248 176.117 -0.341 0.000 1.289 88 I CA -0.161 61.001 61.300 -0.231 0.000 1.325 88 I CB -0.199 37.582 38.000 -0.365 0.000 1.039 88 I HN 0.104 nan 8.210 nan 0.000 0.474 89 T N 1.955 116.306 114.554 -0.338 0.000 2.635 89 T HA -0.240 4.102 4.350 -0.012 0.000 0.267 89 T C 2.093 176.692 174.700 -0.168 0.000 1.040 89 T CA 2.281 64.208 62.100 -0.288 0.000 1.156 89 T CB -0.289 68.540 68.868 -0.066 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.430 90 A N 0.634 123.391 122.820 -0.105 0.000 1.968 90 A HA 0.002 4.315 4.320 -0.012 0.000 0.217 90 A C 2.618 180.152 177.584 -0.085 0.000 1.169 90 A CA 1.663 53.657 52.037 -0.071 0.000 0.638 90 A CB -0.755 18.223 19.000 -0.037 0.000 0.812 90 A HN 0.407 nan 8.150 nan 0.000 0.446 91 S N -0.402 115.237 115.700 -0.101 0.000 2.359 91 S HA -0.148 4.315 4.470 -0.012 0.000 0.224 91 S C 1.958 176.466 174.600 -0.155 0.000 1.035 91 S CA 1.585 59.729 58.200 -0.093 0.000 1.018 91 S CB -0.414 62.730 63.200 -0.094 0.000 0.876 91 S HN 0.363 nan 8.310 nan 0.000 0.448 92 V N 2.456 122.223 119.914 -0.244 0.000 2.261 92 V HA -0.241 3.872 4.120 -0.012 0.000 0.246 92 V C 1.882 177.800 176.094 -0.293 0.000 1.047 92 V CA 1.946 64.047 62.300 -0.331 0.000 1.015 92 V CB -1.031 30.565 31.823 -0.378 0.000 0.642 92 V HN 0.520 nan 8.190 nan 0.000 0.446 93 N N -0.872 117.706 118.700 -0.202 0.000 2.104 93 N HA -0.245 4.487 4.740 -0.012 0.000 0.190 93 N C 1.903 177.332 175.510 -0.136 0.000 1.024 93 N CA 1.611 54.567 53.050 -0.156 0.000 0.853 93 N CB -0.310 38.127 38.487 -0.084 0.000 1.008 93 N HN 0.524 nan 8.380 nan 0.000 0.424 94 c N 0.761 119.296 118.600 -0.108 0.000 2.457 94 c HA 0.135 4.698 4.570 -0.012 0.000 0.278 94 c C 2.899 176.892 174.090 -0.163 0.000 1.309 94 c CA 0.731 57.005 56.329 -0.092 0.000 1.735 94 c CB -1.150 41.336 42.510 -0.041 0.000 1.992 94 c HN 0.472 nan 8.230 nan 0.000 0.493 95 A N 0.624 123.368 122.820 -0.128 0.000 1.908 95 A HA -0.205 4.108 4.320 -0.012 0.000 0.218 95 A C 2.184 179.744 177.584 -0.041 0.000 1.181 95 A CA 1.912 53.954 52.037 0.008 0.000 0.627 95 A CB -0.603 18.359 19.000 -0.063 0.000 0.818 95 A HN 0.761 nan 8.150 nan 0.000 0.445 96 K N -0.313 119.927 120.400 -0.266 0.000 2.063 96 K HA -0.207 4.106 4.320 -0.012 0.000 0.208 96 K C 2.075 178.677 176.600 0.003 0.000 1.048 96 K CA 1.884 57.996 56.287 -0.292 0.000 0.928 96 K CB -0.190 31.951 32.500 -0.598 0.000 0.713 96 K HN 0.359 nan 8.250 nan 0.000 0.442 97 K N 0.965 121.331 120.400 -0.057 0.000 2.026 97 K HA -0.082 4.231 4.320 -0.012 0.000 0.208 97 K C 2.014 178.556 176.600 -0.097 0.000 1.048 97 K CA 1.247 57.530 56.287 -0.007 0.000 0.929 97 K CB -0.203 32.313 32.500 0.027 0.000 0.713 97 K HN 0.084 nan 8.250 nan 0.000 0.439 98 I N -0.048 120.288 120.570 -0.390 0.000 2.127 98 I HA -0.278 3.885 4.170 -0.012 0.000 0.241 98 I C 2.177 178.172 176.117 -0.203 0.000 1.075 98 I CA 1.122 62.029 61.300 -0.655 0.000 1.334 98 I CB -0.373 36.998 38.000 -1.049 0.000 1.040 98 I HN -0.008 nan 8.210 nan 0.000 0.405 99 V N -0.124 119.814 119.914 0.041 0.000 3.078 99 V HA -0.165 3.947 4.120 -0.012 0.000 0.265 99 V C 2.053 178.237 176.094 0.149 0.000 1.122 99 V CA 1.889 64.279 62.300 0.150 0.000 1.141 99 V CB -0.110 31.934 31.823 0.367 0.000 0.735 99 V HN 0.363 nan 8.190 nan 0.000 0.498 100 S N -0.628 115.164 115.700 0.153 0.000 2.575 100 S HA -0.015 4.447 4.470 -0.012 0.000 0.215 100 S C 1.374 176.031 174.600 0.095 0.000 0.966 100 S CA 0.625 58.909 58.200 0.141 0.000 0.911 100 S CB -0.032 63.269 63.200 0.170 0.000 0.780 100 S HN 0.731 nan 8.310 nan 0.000 0.514 101 D N 0.863 121.308 120.400 0.076 0.000 2.312 101 D HA 0.085 4.718 4.640 -0.012 0.000 0.211 101 D C 1.486 177.813 176.300 0.046 0.000 0.964 101 D CA 1.257 55.306 54.000 0.080 0.000 0.877 101 D CB -0.003 40.862 40.800 0.109 0.000 0.924 101 D HN 0.454 nan 8.370 nan 0.000 0.515 102 G N -0.520 108.305 108.800 0.041 0.000 3.033 102 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.196 102 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.196 102 G C 0.999 175.918 174.900 0.033 0.000 1.078 102 G CA -0.036 45.083 45.100 0.031 0.000 0.805 102 G HN 0.243 nan 8.290 nan 0.000 0.472 103 N N 1.951 120.660 118.700 0.015 0.000 2.280 103 N HA 0.299 5.031 4.740 -0.012 0.000 0.192 103 N C 1.635 177.172 175.510 0.044 0.000 1.109 103 N CA 1.292 54.358 53.050 0.027 0.000 0.855 103 N CB 0.785 39.271 38.487 -0.003 0.000 0.974 103 N HN 0.995 nan 8.380 nan 0.000 0.482 104 G N 1.914 110.739 108.800 0.042 0.000 2.614 104 G HA2 -0.351 3.601 3.960 -0.012 0.000 0.303 104 G HA3 -0.351 3.601 3.960 -0.012 0.000 0.303 104 G C 0.742 175.524 174.900 -0.197 0.000 1.270 104 G CA 0.345 45.454 45.100 0.016 0.000 0.988 104 G HN 0.262 nan 8.290 nan 0.000 0.551 105 M N 1.621 120.856 119.600 -0.608 0.000 2.659 105 M HA 0.033 4.506 4.480 -0.012 0.000 0.243 105 M C 2.011 178.220 176.300 -0.151 0.000 1.111 105 M CA 0.515 55.318 55.300 -0.828 0.000 1.070 105 M CB -0.363 30.740 32.600 -2.495 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.165 119.932 118.700 0.110 0.000 2.443 106 N HA -0.079 4.654 4.740 -0.012 0.000 0.184 106 N C 1.611 177.198 175.510 0.128 0.000 1.037 106 N CA 1.050 54.273 53.050 0.288 0.000 0.896 106 N CB -0.074 38.550 38.487 0.227 0.000 0.959 106 N HN 0.341 nan 8.380 nan 0.000 0.442 107 A N 0.214 123.015 122.820 -0.031 0.000 2.076 107 A HA -0.117 4.195 4.320 -0.012 0.000 0.220 107 A C 0.629 178.045 177.584 -0.279 0.000 1.160 107 A CA 0.575 52.467 52.037 -0.242 0.000 0.653 107 A CB -0.238 18.440 19.000 -0.536 0.000 0.801 107 A HN 0.301 nan 8.150 nan 0.000 0.455 108 W N -0.191 121.100 121.300 -0.016 0.000 2.288 108 W HA 0.352 5.005 4.660 -0.012 0.000 0.325 108 W C 1.079 177.664 176.519 0.110 0.000 1.019 108 W CA -0.774 56.590 57.345 0.031 0.000 1.403 108 W CB 1.152 30.608 29.460 -0.006 0.000 1.226 108 W HN 0.038 nan 8.180 nan 0.000 0.391 109 V N 4.774 124.823 119.914 0.225 0.000 2.380 109 V HA -0.312 3.800 4.120 -0.012 0.000 0.251 109 V C 1.929 178.114 176.094 0.152 0.000 1.063 109 V CA 3.080 65.473 62.300 0.154 0.000 1.055 109 V CB -0.251 31.625 31.823 0.088 0.000 0.657 109 V HN 0.573 nan 8.190 nan 0.000 0.455 110 A N -1.568 121.364 122.820 0.187 0.000 2.016 110 A HA -0.165 4.147 4.320 -0.012 0.000 0.217 110 A C 1.872 179.533 177.584 0.130 0.000 1.162 110 A CA 1.289 53.395 52.037 0.115 0.000 0.662 110 A CB -0.886 18.196 19.000 0.137 0.000 0.812 110 A HN 0.876 nan 8.150 nan 0.000 0.450 111 W N 0.943 122.274 121.300 0.051 0.000 2.379 111 W HA -0.171 4.481 4.660 -0.013 0.000 0.307 111 W C 2.295 178.816 176.519 0.003 0.000 1.200 111 W CA 1.909 59.251 57.345 -0.006 0.000 1.297 111 W CB -0.177 29.239 29.460 -0.073 0.000 1.140 111 W HN 0.286 nan 8.180 nan 0.000 0.507 112 R N 0.275 120.865 120.500 0.149 0.000 2.096 112 R HA -0.170 4.162 4.340 -0.012 0.000 0.235 112 R C 1.705 177.883 176.300 -0.203 0.000 1.127 112 R CA 1.973 58.018 56.100 -0.091 0.000 0.968 112 R CB -0.557 29.819 30.300 0.126 0.000 0.861 112 R HN 0.121 nan 8.270 nan 0.000 0.440 113 N N -0.197 118.430 118.700 -0.121 0.000 2.415 113 N HA 0.008 4.741 4.740 -0.012 0.000 0.176 113 N C 0.879 176.265 175.510 -0.206 0.000 1.042 113 N CA 0.783 53.749 53.050 -0.140 0.000 0.902 113 N CB 0.375 38.806 38.487 -0.093 0.000 0.986 113 N HN 0.294 nan 8.380 nan 0.000 0.447 114 R N -1.783 118.566 120.500 -0.251 0.000 2.513 114 R HA 0.324 4.657 4.340 -0.012 0.000 0.245 114 R C 0.902 177.082 176.300 -0.199 0.000 0.908 114 R CA 0.100 56.010 56.100 -0.317 0.000 1.023 114 R CB 0.542 30.473 30.300 -0.614 0.000 1.338 114 R HN 0.122 nan 8.270 nan 0.000 0.575 115 c N 0.469 118.900 118.600 -0.281 0.000 2.553 115 c HA 0.208 4.771 4.570 -0.012 0.000 0.447 115 c C 0.971 174.779 174.090 -0.471 0.000 1.351 115 c CA -0.492 55.687 56.329 -0.251 0.000 2.354 115 c CB 0.197 42.564 42.510 -0.238 0.000 2.905 115 c HN 0.232 nan 8.230 nan 0.000 0.554 116 K N 1.404 121.205 120.400 -0.998 0.000 2.466 116 K HA 0.269 4.581 4.320 -0.012 0.000 0.278 116 K C 1.149 177.523 176.600 -0.377 0.000 1.048 116 K CA 1.288 57.019 56.287 -0.927 0.000 1.088 116 K CB -0.258 31.555 32.500 -1.145 0.000 0.884 116 K HN 0.685 nan 8.250 nan 0.000 0.478 117 G N 2.528 111.210 108.800 -0.196 0.000 2.179 117 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.260 117 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.260 117 G C 0.186 175.051 174.900 -0.058 0.000 0.977 117 G CA 0.653 45.694 45.100 -0.097 0.000 0.641 117 G HN 0.809 nan 8.290 nan 0.000 0.533 118 T N -2.282 112.245 114.554 -0.045 0.000 2.923 118 T HA 0.541 4.884 4.350 -0.012 0.000 0.281 118 T C 0.036 174.768 174.700 0.053 0.000 0.995 118 T CA 0.250 62.357 62.100 0.012 0.000 0.985 118 T CB 1.969 70.865 68.868 0.047 0.000 1.114 118 T HN 0.144 nan 8.240 nan 0.000 0.548 119 D N 1.358 121.791 120.400 0.056 0.000 2.600 119 D HA 0.071 4.704 4.640 -0.012 0.000 0.226 119 D C 1.599 177.969 176.300 0.116 0.000 1.119 119 D CA -0.396 53.640 54.000 0.060 0.000 1.051 119 D CB -0.477 40.335 40.800 0.019 0.000 1.106 119 D HN 0.522 nan 8.370 nan 0.000 0.491 120 V N 1.020 121.050 119.914 0.192 0.000 2.867 120 V HA -0.187 3.926 4.120 -0.012 0.000 0.260 120 V C 2.001 178.287 176.094 0.320 0.000 1.099 120 V CA 1.090 63.608 62.300 0.362 0.000 1.122 120 V CB -0.468 31.552 31.823 0.329 0.000 0.708 120 V HN 0.408 nan 8.190 nan 0.000 0.490 121 Q N 1.024 120.930 119.800 0.176 0.000 2.197 121 Q HA -0.226 4.107 4.340 -0.012 0.000 0.207 121 Q C 2.289 178.340 176.000 0.085 0.000 0.984 121 Q CA 2.237 58.116 55.803 0.128 0.000 0.869 121 Q CB -0.422 28.364 28.738 0.079 0.000 0.906 121 Q HN 0.797 nan 8.270 nan 0.000 0.426 122 A N -0.606 122.212 122.820 -0.002 0.000 2.076 122 A HA -0.183 4.129 4.320 -0.012 0.000 0.220 122 A C 1.516 178.989 177.584 -0.185 0.000 1.160 122 A CA 1.087 53.038 52.037 -0.143 0.000 0.653 122 A CB -1.109 17.726 19.000 -0.275 0.000 0.801 122 A HN 0.556 nan 8.150 nan 0.000 0.455 123 W N 0.070 121.408 121.300 0.063 0.000 2.699 123 W HA 0.076 4.728 4.660 -0.014 0.000 0.249 123 W C 1.602 178.155 176.519 0.057 0.000 1.280 123 W CA 0.828 58.215 57.345 0.069 0.000 1.345 123 W CB -0.111 29.401 29.460 0.087 0.000 1.128 123 W HN 0.507 nan 8.180 nan 0.000 0.642 124 I N -0.648 120.045 120.570 0.206 0.000 4.154 124 I HA 0.268 4.430 4.170 -0.012 0.000 0.334 124 I C 1.218 177.380 176.117 0.075 0.000 1.371 124 I CA -0.596 60.789 61.300 0.141 0.000 1.110 124 I CB -0.585 37.495 38.000 0.133 0.000 1.085 124 I HN -0.248 nan 8.210 nan 0.000 0.398 125 R N 2.613 123.140 120.500 0.046 0.000 2.537 125 R HA 0.096 4.429 4.340 -0.012 0.000 0.281 125 R C 0.854 177.162 176.300 0.014 0.000 0.988 125 R CA 1.350 57.459 56.100 0.014 0.000 1.077 125 R CB 0.062 30.349 30.300 -0.022 0.000 0.932 125 R HN 0.496 nan 8.270 nan 0.000 0.409 126 G N 2.116 110.924 108.800 0.012 0.000 2.234 126 G HA2 -0.328 3.624 3.960 -0.012 0.000 0.260 126 G HA3 -0.328 3.624 3.960 -0.012 0.000 0.260 126 G C 0.171 175.081 174.900 0.016 0.000 0.987 126 G CA 0.237 45.343 45.100 0.011 0.000 0.625 126 G HN 0.786 nan 8.290 nan 0.000 0.532 127 c N 0.641 119.256 118.600 0.025 0.000 2.604 127 c HA 0.630 5.192 4.570 -0.012 0.000 0.396 127 c C 1.228 175.330 174.090 0.020 0.000 1.282 127 c CA -0.612 55.732 56.329 0.024 0.000 2.292 127 c CB 0.869 43.398 42.510 0.031 0.000 2.633 127 c HN 0.549 nan 8.230 nan 0.000 0.620 128 R N 1.983 122.492 120.500 0.016 0.000 2.308 128 R HA 0.486 4.818 4.340 -0.012 0.000 0.325 128 R C -0.563 175.746 176.300 0.015 0.000 1.161 128 R CA -0.082 56.026 56.100 0.013 0.000 1.022 128 R CB -0.140 30.166 30.300 0.009 0.000 1.091 128 R HN 0.694 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502