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 1mbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.068 176.094 -0.043 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.848 31.823 0.042 0.000 1.184 2 L N 3.240 124.414 121.223 -0.082 0.000 2.357 2 L HA 0.714 5.056 4.340 0.004 0.000 0.273 2 L C 0.754 177.538 176.870 -0.143 0.000 1.080 2 L CA 0.718 55.357 54.840 -0.335 0.000 0.803 2 L CB 1.860 43.235 42.059 -1.141 0.000 1.174 2 L HN 0.928 nan 8.230 nan 0.000 0.443 3 S N 0.611 116.232 115.700 -0.133 0.000 2.634 3 S HA 0.153 4.626 4.470 0.004 0.000 0.261 3 S C 0.940 175.601 174.600 0.101 0.000 1.271 3 S CA -0.264 57.938 58.200 0.004 0.000 0.985 3 S CB 0.802 63.994 63.200 -0.013 0.000 0.968 3 S HN 0.650 nan 8.310 nan 0.000 0.568 4 E N 1.121 121.420 120.200 0.165 0.000 2.106 4 E HA 0.047 4.399 4.350 0.004 0.000 0.192 4 E C 2.099 178.798 176.600 0.165 0.000 0.984 4 E CA 1.536 58.071 56.400 0.225 0.000 0.806 4 E CB -1.073 28.715 29.700 0.147 0.000 0.750 4 E HN 0.858 nan 8.360 nan 0.000 0.458 5 G N 0.180 109.028 108.800 0.080 0.000 2.422 5 G HA2 -0.293 3.669 3.960 0.004 0.000 0.218 5 G HA3 -0.293 3.669 3.960 0.004 0.000 0.218 5 G C 1.403 176.316 174.900 0.023 0.000 1.146 5 G CA 0.896 46.021 45.100 0.043 0.000 0.769 5 G HN 0.292 nan 8.290 nan 0.000 0.547 6 E N -0.612 119.568 120.200 -0.034 0.000 2.107 6 E HA -0.077 4.275 4.350 0.004 0.000 0.191 6 E C 2.182 178.720 176.600 -0.104 0.000 0.982 6 E CA 0.473 56.799 56.400 -0.124 0.000 0.809 6 E CB -0.161 29.386 29.700 -0.254 0.000 0.756 6 E HN 0.713 nan 8.360 nan 0.000 0.459 7 W N 1.308 122.624 121.300 0.028 0.000 2.402 7 W HA -0.145 4.521 4.660 0.010 0.000 0.286 7 W C 2.384 178.932 176.519 0.048 0.000 1.221 7 W CA 0.472 57.836 57.345 0.032 0.000 1.257 7 W CB 0.080 29.556 29.460 0.027 0.000 1.120 7 W HN 0.125 nan 8.180 nan 0.000 0.551 8 Q N 0.184 120.145 119.800 0.269 0.000 2.119 8 Q HA -0.176 4.166 4.340 0.004 0.000 0.201 8 Q C 2.200 178.309 176.000 0.182 0.000 0.972 8 Q CA 1.258 57.176 55.803 0.191 0.000 0.847 8 Q CB -0.405 28.403 28.738 0.117 0.000 0.903 8 Q HN 0.388 nan 8.270 nan 0.000 0.433 9 L N -0.493 120.812 121.223 0.136 0.000 2.046 9 L HA -0.195 4.148 4.340 0.004 0.000 0.208 9 L C 2.264 179.262 176.870 0.213 0.000 1.077 9 L CA 0.818 55.740 54.840 0.137 0.000 0.747 9 L CB -0.398 41.697 42.059 0.060 0.000 0.896 9 L HN 0.130 nan 8.230 nan 0.000 0.432 10 V N 0.148 120.178 119.914 0.194 0.000 2.261 10 V HA -0.300 3.823 4.120 0.004 0.000 0.246 10 V C 2.324 178.585 176.094 0.279 0.000 1.047 10 V CA 1.730 64.169 62.300 0.232 0.000 1.015 10 V CB -0.363 31.580 31.823 0.201 0.000 0.642 10 V HN 0.351 nan 8.190 nan 0.000 0.446 11 L N -0.676 120.712 121.223 0.276 0.000 2.201 11 L HA -0.159 4.183 4.340 0.004 0.000 0.212 11 L C 2.503 179.513 176.870 0.233 0.000 1.105 11 L CA 1.535 56.523 54.840 0.246 0.000 0.775 11 L CB -0.715 41.463 42.059 0.197 0.000 0.913 11 L HN 0.491 nan 8.230 nan 0.000 0.440 12 H N -0.252 118.902 119.070 0.140 0.000 2.363 12 H HA -0.101 4.457 4.556 0.003 0.000 0.301 12 H C 2.066 177.435 175.328 0.068 0.000 1.074 12 H CA 1.591 57.695 56.048 0.093 0.000 1.354 12 H CB 0.104 29.916 29.762 0.083 0.000 1.397 12 H HN -0.017 nan 8.280 nan 0.000 0.516 13 V N 0.020 119.987 119.914 0.088 0.000 2.427 13 V HA -0.236 3.887 4.120 0.004 0.000 0.248 13 V C 2.348 178.339 176.094 -0.171 0.000 1.051 13 V CA 1.666 63.924 62.300 -0.070 0.000 1.048 13 V CB -0.735 31.152 31.823 0.108 0.000 0.666 13 V HN 0.624 nan 8.190 nan 0.000 0.456 14 W N 0.805 122.009 121.300 -0.160 0.000 2.342 14 W HA -0.234 4.427 4.660 0.002 0.000 0.297 14 W C 2.466 178.857 176.519 -0.213 0.000 1.213 14 W CA 1.770 59.008 57.345 -0.178 0.000 1.251 14 W CB -0.115 29.295 29.460 -0.083 0.000 1.136 14 W HN 0.329 nan 8.180 nan 0.000 0.526 15 A N 0.565 123.351 122.820 -0.057 0.000 2.024 15 A HA -0.217 4.105 4.320 0.004 0.000 0.220 15 A C 1.930 179.354 177.584 -0.268 0.000 1.164 15 A CA 1.579 53.535 52.037 -0.133 0.000 0.643 15 A CB -0.515 18.426 19.000 -0.099 0.000 0.806 15 A HN 0.082 nan 8.150 nan 0.000 0.451 16 K N -0.397 119.773 120.400 -0.383 0.000 2.116 16 K HA 0.032 4.355 4.320 0.004 0.000 0.203 16 K C 1.931 178.232 176.600 -0.499 0.000 1.052 16 K CA 1.101 57.149 56.287 -0.398 0.000 0.952 16 K CB -1.000 31.135 32.500 -0.608 0.000 0.729 16 K HN 0.336 nan 8.250 nan 0.000 0.446 17 V N 2.216 121.639 119.914 -0.819 0.000 2.407 17 V HA -0.196 3.927 4.120 0.004 0.000 0.248 17 V C 1.967 177.544 176.094 -0.861 0.000 1.055 17 V CA 1.632 63.186 62.300 -1.244 0.000 1.049 17 V CB -0.448 30.388 31.823 -1.646 0.000 0.662 17 V HN 0.376 nan 8.190 nan 0.000 0.455 18 E N 0.249 120.072 120.200 -0.630 0.000 2.401 18 E HA -0.128 4.224 4.350 0.004 0.000 0.199 18 E C 2.110 178.583 176.600 -0.211 0.000 1.023 18 E CA 0.936 57.125 56.400 -0.352 0.000 0.859 18 E CB -0.204 29.370 29.700 -0.210 0.000 0.780 18 E HN 0.624 nan 8.360 nan 0.000 0.523 19 A N 1.271 123.972 122.820 -0.198 0.000 2.168 19 A HA -0.100 4.222 4.320 0.004 0.000 0.215 19 A C 0.786 178.339 177.584 -0.052 0.000 1.152 19 A CA 0.846 52.827 52.037 -0.094 0.000 0.716 19 A CB 0.316 19.281 19.000 -0.058 0.000 0.794 19 A HN 0.093 nan 8.150 nan 0.000 0.465 20 D N -1.837 118.526 120.400 -0.062 0.000 3.250 20 D HA 0.188 4.830 4.640 0.004 0.000 0.252 20 D C 0.603 176.929 176.300 0.043 0.000 1.342 20 D CA -0.184 53.831 54.000 0.024 0.000 0.807 20 D CB -0.098 40.763 40.800 0.102 0.000 1.449 20 D HN -0.148 nan 8.370 nan 0.000 0.610 21 V N 1.107 120.980 119.914 -0.069 0.000 2.295 21 V HA -0.196 3.927 4.120 0.004 0.000 0.246 21 V C 2.617 178.704 176.094 -0.011 0.000 1.049 21 V CA 2.341 64.583 62.300 -0.096 0.000 1.024 21 V CB -0.635 31.135 31.823 -0.089 0.000 0.648 21 V HN 0.558 nan 8.190 nan 0.000 0.447 22 A N 0.446 123.264 122.820 -0.003 0.000 1.883 22 A HA -0.162 4.160 4.320 0.004 0.000 0.217 22 A C 2.432 180.011 177.584 -0.007 0.000 1.186 22 A CA 2.218 54.254 52.037 -0.002 0.000 0.624 22 A CB -1.345 17.652 19.000 -0.005 0.000 0.822 22 A HN 0.542 nan 8.150 nan 0.000 0.444 23 G N -1.529 107.269 108.800 -0.004 0.000 2.421 23 G HA2 -0.224 3.738 3.960 0.004 0.000 0.216 23 G HA3 -0.224 3.738 3.960 0.004 0.000 0.216 23 G C 1.409 176.256 174.900 -0.089 0.000 1.171 23 G CA 1.330 46.397 45.100 -0.055 0.000 0.775 23 G HN 0.691 nan 8.290 nan 0.000 0.543 24 H N 0.101 119.103 119.070 -0.112 0.000 2.357 24 H HA 0.044 4.602 4.556 0.003 0.000 0.301 24 H C 2.832 178.093 175.328 -0.112 0.000 1.082 24 H CA 1.415 57.386 56.048 -0.128 0.000 1.342 24 H CB -0.297 29.352 29.762 -0.189 0.000 1.389 24 H HN 0.352 nan 8.280 nan 0.000 0.511 25 G N -0.121 108.699 108.800 0.033 0.000 2.418 25 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 25 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 25 G C 1.577 176.438 174.900 -0.065 0.000 1.158 25 G CA 0.624 45.719 45.100 -0.009 0.000 0.771 25 G HN 0.373 nan 8.290 nan 0.000 0.545 26 Q N -0.061 119.695 119.800 -0.074 0.000 2.020 26 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 26 Q C 2.253 178.168 176.000 -0.142 0.000 0.982 26 Q CA 1.668 57.402 55.803 -0.115 0.000 0.838 26 Q CB -0.125 28.559 28.738 -0.091 0.000 0.899 26 Q HN 0.321 nan 8.270 nan 0.000 0.423 27 D N 0.225 120.552 120.400 -0.123 0.000 2.149 27 D HA -0.156 4.487 4.640 0.004 0.000 0.198 27 D C 1.823 178.056 176.300 -0.110 0.000 0.990 27 D CA 1.014 54.943 54.000 -0.118 0.000 0.839 27 D CB -0.190 40.531 40.800 -0.132 0.000 0.948 27 D HN 0.298 nan 8.370 nan 0.000 0.460 28 I N 0.221 120.732 120.570 -0.098 0.000 2.252 28 I HA -0.199 3.974 4.170 0.004 0.000 0.245 28 I C 2.350 178.352 176.117 -0.192 0.000 1.102 28 I CA 0.609 61.861 61.300 -0.080 0.000 1.385 28 I CB -0.029 37.960 38.000 -0.019 0.000 1.064 28 I HN -0.013 nan 8.210 nan 0.000 0.414 29 L N 0.056 121.090 121.223 -0.315 0.000 2.072 29 L HA -0.171 4.171 4.340 0.004 0.000 0.205 29 L C 2.500 178.869 176.870 -0.834 0.000 1.079 29 L CA 1.358 55.782 54.840 -0.693 0.000 0.752 29 L CB -0.366 41.244 42.059 -0.748 0.000 0.906 29 L HN 0.216 nan 8.230 nan 0.000 0.436 30 I N -0.261 120.045 120.570 -0.439 0.000 2.226 30 I HA -0.294 3.879 4.170 0.004 0.000 0.245 30 I C 2.796 178.814 176.117 -0.165 0.000 1.100 30 I CA 0.969 62.121 61.300 -0.246 0.000 1.374 30 I CB -0.188 37.725 38.000 -0.145 0.000 1.057 30 I HN 0.216 nan 8.210 nan 0.000 0.413 31 R N 1.215 121.622 120.500 -0.155 0.000 2.081 31 R HA -0.203 4.140 4.340 0.004 0.000 0.235 31 R C 2.135 178.382 176.300 -0.089 0.000 1.131 31 R CA 1.637 57.676 56.100 -0.101 0.000 0.960 31 R CB -0.785 29.485 30.300 -0.050 0.000 0.856 31 R HN 0.225 nan 8.270 nan 0.000 0.436 32 L N -0.279 120.874 121.223 -0.117 0.000 1.994 32 L HA -0.071 4.272 4.340 0.004 0.000 0.208 32 L C 1.844 178.771 176.870 0.096 0.000 1.071 32 L CA 1.813 56.642 54.840 -0.017 0.000 0.745 32 L CB -0.762 41.210 42.059 -0.145 0.000 0.892 32 L HN 0.162 nan 8.230 nan 0.000 0.431 33 F N 0.160 120.086 119.950 -0.041 0.000 2.216 33 F HA -0.132 4.397 4.527 0.004 0.000 0.300 33 F C 2.387 178.136 175.800 -0.085 0.000 1.085 33 F CA 1.038 59.002 58.000 -0.060 0.000 1.326 33 F CB -0.994 37.938 39.000 -0.113 0.000 1.027 33 F HN 0.174 nan 8.300 nan 0.000 0.497 34 K N -0.461 119.984 120.400 0.074 0.000 2.076 34 K HA -0.025 4.297 4.320 0.004 0.000 0.204 34 K C 2.209 178.731 176.600 -0.129 0.000 1.051 34 K CA 1.296 57.564 56.287 -0.032 0.000 0.949 34 K CB -0.296 32.170 32.500 -0.056 0.000 0.726 34 K HN 0.035 nan 8.250 nan 0.000 0.443 35 S N 0.091 115.666 115.700 -0.208 0.000 2.383 35 S HA -0.060 4.412 4.470 0.004 0.000 0.227 35 S C 0.445 174.551 174.600 -0.822 0.000 1.026 35 S CA 0.847 58.755 58.200 -0.487 0.000 0.981 35 S CB -0.059 62.824 63.200 -0.528 0.000 0.818 35 S HN 0.315 nan 8.310 nan 0.000 0.472 36 H N -0.162 118.795 119.070 -0.190 0.000 2.607 36 H HA 0.242 4.799 4.556 0.002 0.000 0.248 36 H C -2.425 172.854 175.328 -0.083 0.000 1.355 36 H CA -1.722 54.184 56.048 -0.235 0.000 1.524 36 H CB 0.947 30.430 29.762 -0.465 0.000 1.563 36 H HN 0.158 nan 8.280 nan 0.000 0.509 37 P HA -0.173 nan 4.420 nan 0.000 0.222 37 P C 1.595 178.914 177.300 0.032 0.000 1.147 37 P CA 0.993 64.103 63.100 0.017 0.000 0.790 37 P CB 0.404 32.096 31.700 -0.013 0.000 0.780 38 E N 0.296 120.529 120.200 0.055 0.000 2.268 38 E HA -0.147 4.206 4.350 0.004 0.000 0.195 38 E C 1.384 178.020 176.600 0.059 0.000 0.995 38 E CA 1.866 58.316 56.400 0.085 0.000 0.836 38 E CB -1.489 28.304 29.700 0.155 0.000 0.763 38 E HN 0.315 nan 8.360 nan 0.000 0.491 39 T N -0.109 114.427 114.554 -0.030 0.000 2.867 39 T HA -0.118 4.234 4.350 0.004 0.000 0.268 39 T C 1.987 176.829 174.700 0.236 0.000 1.057 39 T CA 0.946 63.041 62.100 -0.009 0.000 1.136 39 T CB -0.410 68.509 68.868 0.084 0.000 0.874 39 T HN 0.145 nan 8.240 nan 0.000 0.466 40 L N 1.408 122.659 121.223 0.046 0.000 2.191 40 L HA 0.100 4.443 4.340 0.004 0.000 0.212 40 L C 2.309 179.196 176.870 0.029 0.000 1.103 40 L CA 1.671 56.353 54.840 -0.264 0.000 0.769 40 L CB -0.946 40.803 42.059 -0.517 0.000 0.908 40 L HN 0.133 nan 8.230 nan 0.000 0.438 41 E N -0.373 119.867 120.200 0.066 0.000 2.333 41 E HA -0.153 4.199 4.350 0.004 0.000 0.198 41 E C 1.793 178.440 176.600 0.079 0.000 1.007 41 E CA 0.667 57.112 56.400 0.075 0.000 0.845 41 E CB -0.051 29.701 29.700 0.086 0.000 0.766 41 E HN 0.294 nan 8.360 nan 0.000 0.507 42 K N -0.618 119.833 120.400 0.084 0.000 2.432 42 K HA 0.027 4.350 4.320 0.004 0.000 0.196 42 K C -0.288 176.131 176.600 -0.301 0.000 1.038 42 K CA 0.234 56.464 56.287 -0.095 0.000 0.986 42 K CB 0.087 32.498 32.500 -0.147 0.000 0.782 42 K HN 0.098 nan 8.250 nan 0.000 0.485 43 F N 1.348 121.292 119.950 -0.009 0.000 2.325 43 F HA 0.178 4.707 4.527 0.003 0.000 0.369 43 F C 1.093 176.820 175.800 -0.121 0.000 1.095 43 F CA -0.763 57.181 58.000 -0.094 0.000 1.082 43 F CB 1.215 40.199 39.000 -0.026 0.000 1.289 43 F HN -0.162 nan 8.300 nan 0.000 0.462 44 D N 1.695 122.099 120.400 0.006 0.000 2.178 44 D HA -0.161 4.481 4.640 0.004 0.000 0.201 44 D C 2.185 178.475 176.300 -0.017 0.000 0.980 44 D CA 1.151 55.150 54.000 -0.003 0.000 0.842 44 D CB 0.071 40.858 40.800 -0.023 0.000 0.948 44 D HN 0.567 nan 8.370 nan 0.000 0.472 45 R N -0.624 119.788 120.500 -0.147 0.000 2.307 45 R HA 0.006 4.348 4.340 0.004 0.000 0.199 45 R C 0.842 176.989 176.300 -0.255 0.000 1.000 45 R CA 0.776 56.712 56.100 -0.274 0.000 1.023 45 R CB -0.179 29.810 30.300 -0.518 0.000 0.908 45 R HN 0.066 nan 8.270 nan 0.000 0.473 46 F N 1.269 121.260 119.950 0.068 0.000 2.746 46 F HA 0.270 4.799 4.527 0.004 0.000 0.320 46 F C 1.363 177.057 175.800 -0.176 0.000 1.097 46 F CA -1.062 56.872 58.000 -0.110 0.000 1.195 46 F CB 0.576 39.396 39.000 -0.300 0.000 1.056 46 F HN -0.010 nan 8.300 nan 0.000 0.562 47 K N 0.810 121.288 120.400 0.129 0.000 2.442 47 K HA -0.173 4.149 4.320 0.004 0.000 0.198 47 K C 1.375 178.015 176.600 0.067 0.000 1.044 47 K CA 1.791 58.115 56.287 0.060 0.000 0.948 47 K CB -0.717 31.825 32.500 0.070 0.000 0.762 47 K HN 0.413 nan 8.250 nan 0.000 0.472 48 H N 0.585 119.675 119.070 0.034 0.000 2.548 48 H HA 0.184 4.742 4.556 0.004 0.000 0.265 48 H C 0.194 175.535 175.328 0.021 0.000 0.969 48 H CA -0.300 55.763 56.048 0.025 0.000 1.155 48 H CB -0.318 29.463 29.762 0.031 0.000 1.394 48 H HN 0.098 nan 8.280 nan 0.000 0.570 49 L N 2.043 123.028 121.223 -0.396 0.000 2.281 49 L HA 0.209 4.551 4.340 0.004 0.000 0.285 49 L C 0.847 177.629 176.870 -0.146 0.000 1.074 49 L CA -0.217 54.444 54.840 -0.298 0.000 0.817 49 L CB 1.419 43.270 42.059 -0.346 0.000 1.168 49 L HN 0.074 nan 8.230 nan 0.000 0.434 50 K N 0.581 120.932 120.400 -0.083 0.000 2.350 50 K HA 0.126 4.449 4.320 0.004 0.000 0.196 50 K C 0.636 177.210 176.600 -0.043 0.000 1.084 50 K CA 0.269 56.526 56.287 -0.050 0.000 0.967 50 K CB 0.676 33.163 32.500 -0.022 0.000 0.950 50 K HN 0.721 nan 8.250 nan 0.000 0.512 51 T N -1.915 112.614 114.554 -0.042 0.000 2.942 51 T HA 0.226 4.578 4.350 0.004 0.000 0.289 51 T C 0.879 175.555 174.700 -0.040 0.000 1.044 51 T CA -0.861 61.218 62.100 -0.035 0.000 1.023 51 T CB 2.460 71.313 68.868 -0.025 0.000 1.123 51 T HN 0.098 nan 8.240 nan 0.000 0.512 52 E N 0.565 120.744 120.200 -0.036 0.000 2.077 52 E HA -0.123 4.230 4.350 0.004 0.000 0.193 52 E C 2.249 178.824 176.600 -0.041 0.000 0.989 52 E CA 1.320 57.697 56.400 -0.039 0.000 0.800 52 E CB -0.537 29.140 29.700 -0.038 0.000 0.746 52 E HN 0.787 nan 8.360 nan 0.000 0.452 53 A N 0.907 123.707 122.820 -0.033 0.000 1.902 53 A HA -0.234 4.089 4.320 0.004 0.000 0.217 53 A C 1.932 179.500 177.584 -0.027 0.000 1.181 53 A CA 1.739 53.759 52.037 -0.028 0.000 0.623 53 A CB -0.498 18.490 19.000 -0.020 0.000 0.818 53 A HN 0.334 nan 8.150 nan 0.000 0.443 54 E N -0.907 119.276 120.200 -0.029 0.000 2.106 54 E HA -0.129 4.223 4.350 0.004 0.000 0.192 54 E C 2.076 178.647 176.600 -0.049 0.000 0.984 54 E CA 1.196 57.580 56.400 -0.027 0.000 0.806 54 E CB -0.215 29.465 29.700 -0.033 0.000 0.750 54 E HN 0.652 nan 8.360 nan 0.000 0.458 55 M N 0.479 120.038 119.600 -0.070 0.000 2.086 55 M HA -0.188 4.294 4.480 0.004 0.000 0.261 55 M C 2.114 178.364 176.300 -0.083 0.000 1.067 55 M CA 1.465 56.708 55.300 -0.094 0.000 1.116 55 M CB -0.063 32.490 32.600 -0.078 0.000 1.348 55 M HN -0.091 nan 8.290 nan 0.000 0.407 56 K N -0.180 120.182 120.400 -0.063 0.000 2.280 56 K HA -0.072 4.250 4.320 0.004 0.000 0.202 56 K C 1.642 178.219 176.600 -0.038 0.000 1.047 56 K CA 1.184 57.437 56.287 -0.057 0.000 0.942 56 K CB -0.065 32.405 32.500 -0.049 0.000 0.739 56 K HN 0.307 nan 8.250 nan 0.000 0.457 57 A N 0.533 123.338 122.820 -0.024 0.000 2.238 57 A HA 0.034 4.356 4.320 0.004 0.000 0.210 57 A C 0.890 178.483 177.584 0.016 0.000 1.179 57 A CA -0.031 52.004 52.037 -0.004 0.000 0.827 57 A CB 0.269 19.272 19.000 0.004 0.000 0.856 57 A HN 0.098 nan 8.150 nan 0.000 0.488 58 S N 0.167 115.874 115.700 0.011 0.000 2.455 58 S HA 0.196 4.668 4.470 0.004 0.000 0.278 58 S C 0.951 175.584 174.600 0.055 0.000 1.216 58 S CA -0.156 58.074 58.200 0.051 0.000 1.055 58 S CB 0.711 63.932 63.200 0.036 0.000 0.939 58 S HN 0.449 nan 8.310 nan 0.000 0.494 59 E N 3.788 124.037 120.200 0.081 0.000 2.158 59 E HA -0.062 4.290 4.350 0.004 0.000 0.191 59 E C 1.312 177.987 176.600 0.124 0.000 0.982 59 E CA 1.305 57.751 56.400 0.077 0.000 0.823 59 E CB -0.094 29.646 29.700 0.067 0.000 0.766 59 E HN 0.806 nan 8.360 nan 0.000 0.468 60 D N -0.845 119.669 120.400 0.191 0.000 2.144 60 D HA -0.143 4.499 4.640 0.004 0.000 0.200 60 D C 1.778 178.327 176.300 0.414 0.000 0.978 60 D CA 0.652 54.834 54.000 0.304 0.000 0.833 60 D CB -0.091 40.926 40.800 0.361 0.000 0.961 60 D HN 0.220 nan 8.370 nan 0.000 0.470 61 L N 1.117 122.497 121.223 0.261 0.000 2.017 61 L HA -0.113 4.229 4.340 0.004 0.000 0.208 61 L C 2.141 179.019 176.870 0.015 0.000 1.073 61 L CA 1.935 56.730 54.840 -0.074 0.000 0.745 61 L CB -0.909 40.922 42.059 -0.380 0.000 0.894 61 L HN -0.043 nan 8.230 nan 0.000 0.432 62 K N -0.338 120.076 120.400 0.024 0.000 2.020 62 K HA -0.267 4.056 4.320 0.004 0.000 0.212 62 K C 2.221 178.856 176.600 0.059 0.000 1.050 62 K CA 2.087 58.385 56.287 0.018 0.000 0.929 62 K CB -0.185 32.323 32.500 0.014 0.000 0.714 62 K HN 0.255 nan 8.250 nan 0.000 0.443 63 K N -0.492 119.967 120.400 0.098 0.000 2.074 63 K HA -0.186 4.136 4.320 0.004 0.000 0.209 63 K C 2.244 178.884 176.600 0.065 0.000 1.048 63 K CA 1.706 58.040 56.287 0.078 0.000 0.926 63 K CB -0.203 32.351 32.500 0.089 0.000 0.713 63 K HN 0.370 nan 8.250 nan 0.000 0.444 64 H N -0.951 118.208 119.070 0.148 0.000 2.423 64 H HA -0.043 4.515 4.556 0.003 0.000 0.297 64 H C 2.110 177.497 175.328 0.098 0.000 1.075 64 H CA 1.388 57.542 56.048 0.178 0.000 1.342 64 H CB 0.099 30.060 29.762 0.333 0.000 1.395 64 H HN 0.362 nan 8.280 nan 0.000 0.530 65 G N 0.248 109.121 108.800 0.121 0.000 2.418 65 G HA2 -0.192 3.770 3.960 0.004 0.000 0.217 65 G HA3 -0.192 3.770 3.960 0.004 0.000 0.217 65 G C 1.877 176.806 174.900 0.048 0.000 1.158 65 G CA 0.900 46.025 45.100 0.042 0.000 0.771 65 G HN 0.250 nan 8.290 nan 0.000 0.545 66 V N 0.778 120.714 119.914 0.037 0.000 2.515 66 V HA -0.148 3.975 4.120 0.004 0.000 0.250 66 V C 3.095 179.211 176.094 0.036 0.000 1.058 66 V CA 2.197 64.512 62.300 0.026 0.000 1.064 66 V CB -0.702 31.129 31.823 0.013 0.000 0.675 66 V HN 0.359 nan 8.190 nan 0.000 0.461 67 T N 0.152 114.723 114.554 0.027 0.000 2.777 67 T HA -0.141 4.211 4.350 0.004 0.000 0.266 67 T C 1.935 176.684 174.700 0.082 0.000 1.040 67 T CA 1.709 63.825 62.100 0.027 0.000 1.141 67 T CB -0.108 68.732 68.868 -0.047 0.000 0.868 67 T HN 0.322 nan 8.240 nan 0.000 0.444 68 V N 1.590 121.574 119.914 0.117 0.000 2.307 68 V HA -0.065 4.058 4.120 0.004 0.000 0.245 68 V C 2.501 178.670 176.094 0.125 0.000 1.045 68 V CA 1.356 63.739 62.300 0.139 0.000 1.024 68 V CB -0.710 31.209 31.823 0.161 0.000 0.651 68 V HN 0.432 nan 8.190 nan 0.000 0.449 69 L N -0.294 121.011 121.223 0.136 0.000 2.141 69 L HA -0.144 4.198 4.340 0.004 0.000 0.209 69 L C 2.638 179.658 176.870 0.249 0.000 1.094 69 L CA 1.727 56.703 54.840 0.227 0.000 0.763 69 L CB -0.996 41.125 42.059 0.104 0.000 0.908 69 L HN 0.364 nan 8.230 nan 0.000 0.437 70 T N 0.038 114.675 114.554 0.138 0.000 2.737 70 T HA -0.132 4.221 4.350 0.004 0.000 0.265 70 T C 2.009 176.761 174.700 0.086 0.000 1.038 70 T CA 1.424 63.592 62.100 0.113 0.000 1.144 70 T CB -0.081 68.827 68.868 0.067 0.000 0.866 70 T HN 0.442 nan 8.240 nan 0.000 0.434 71 A N 0.979 123.838 122.820 0.065 0.000 1.898 71 A HA 0.017 4.339 4.320 0.004 0.000 0.216 71 A C 2.213 179.776 177.584 -0.034 0.000 1.181 71 A CA 1.174 53.230 52.037 0.030 0.000 0.620 71 A CB -0.793 18.237 19.000 0.050 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 L N 0.126 121.316 121.223 -0.056 0.000 2.046 72 L HA -0.014 4.329 4.340 0.004 0.000 0.208 72 L C 2.436 179.098 176.870 -0.348 0.000 1.077 72 L CA 2.159 56.852 54.840 -0.245 0.000 0.747 72 L CB -0.996 40.926 42.059 -0.228 0.000 0.896 72 L HN 0.321 nan 8.230 nan 0.000 0.432 73 G N -1.212 107.503 108.800 -0.141 0.000 2.422 73 G HA2 -0.264 3.698 3.960 0.004 0.000 0.218 73 G HA3 -0.264 3.698 3.960 0.004 0.000 0.218 73 G C 1.606 176.395 174.900 -0.184 0.000 1.146 73 G CA 0.755 45.724 45.100 -0.218 0.000 0.769 73 G HN 0.605 nan 8.290 nan 0.000 0.547 74 A N 0.441 123.215 122.820 -0.076 0.000 1.972 74 A HA 0.086 4.408 4.320 0.004 0.000 0.219 74 A C 2.377 179.911 177.584 -0.082 0.000 1.169 74 A CA 1.174 53.178 52.037 -0.054 0.000 0.635 74 A CB -0.276 18.716 19.000 -0.012 0.000 0.810 74 A HN 0.393 nan 8.150 nan 0.000 0.446 75 I N -0.474 120.022 120.570 -0.124 0.000 2.193 75 I HA -0.205 3.967 4.170 0.004 0.000 0.240 75 I C 2.347 178.394 176.117 -0.117 0.000 1.084 75 I CA 0.905 62.146 61.300 -0.098 0.000 1.365 75 I CB -0.253 37.653 38.000 -0.157 0.000 1.064 75 I HN 0.278 nan 8.210 nan 0.000 0.410 76 L N 0.462 121.536 121.223 -0.249 0.000 2.042 76 L HA -0.244 4.098 4.340 0.004 0.000 0.210 76 L C 2.179 178.905 176.870 -0.240 0.000 1.076 76 L CA 1.597 56.295 54.840 -0.237 0.000 0.749 76 L CB -0.605 41.158 42.059 -0.493 0.000 0.893 76 L HN 0.209 nan 8.230 nan 0.000 0.432 77 K N -0.321 119.952 120.400 -0.212 0.000 2.555 77 K HA -0.065 4.257 4.320 0.004 0.000 0.193 77 K C 1.498 177.977 176.600 -0.202 0.000 1.032 77 K CA 0.380 56.564 56.287 -0.171 0.000 1.004 77 K CB 0.182 32.624 32.500 -0.097 0.000 0.804 77 K HN 0.124 nan 8.250 nan 0.000 0.496 78 K N 0.619 120.892 120.400 -0.212 0.000 2.367 78 K HA 0.059 4.382 4.320 0.004 0.000 0.194 78 K C -0.199 176.223 176.600 -0.296 0.000 1.027 78 K CA 0.166 56.353 56.287 -0.168 0.000 1.075 78 K CB 0.441 32.915 32.500 -0.044 0.000 0.845 78 K HN -0.013 nan 8.250 nan 0.000 0.529 79 K N 0.392 120.394 120.400 -0.664 0.000 3.451 79 K HA -0.264 4.058 4.320 0.004 0.000 0.273 79 K C 0.719 176.808 176.600 -0.852 0.000 0.944 79 K CA 0.397 55.788 56.287 -1.494 0.000 0.734 79 K CB -1.853 29.807 32.500 -1.401 0.000 1.437 79 K HN 0.516 nan 8.250 nan 0.000 0.454 80 G N -0.266 108.262 108.800 -0.453 0.000 2.268 80 G HA2 -0.320 3.643 3.960 0.004 0.000 0.240 80 G HA3 -0.320 3.643 3.960 0.004 0.000 0.240 80 G C -0.067 174.410 174.900 -0.704 0.000 1.010 80 G CA 0.224 45.083 45.100 -0.401 0.000 0.618 80 G HN 0.615 nan 8.290 nan 0.000 0.516 81 H N 1.582 120.443 119.070 -0.349 0.000 2.640 81 H HA 0.238 4.797 4.556 0.005 0.000 0.220 81 H C 1.033 176.261 175.328 -0.167 0.000 1.852 81 H CA 0.564 56.459 56.048 -0.256 0.000 1.275 81 H CB -0.669 28.995 29.762 -0.164 0.000 1.675 81 H HN 0.829 nan 8.280 nan 0.000 0.523 82 H N -0.476 118.605 119.070 0.018 0.000 2.469 82 H HA 0.157 4.715 4.556 0.003 0.000 0.286 82 H C 0.245 175.591 175.328 0.031 0.000 1.106 82 H CA -0.263 55.796 56.048 0.019 0.000 1.055 82 H CB 0.427 30.201 29.762 0.020 0.000 1.618 82 H HN 0.221 nan 8.280 nan 0.000 0.559 83 E N 2.164 122.479 120.200 0.190 0.000 2.070 83 E HA -0.167 4.186 4.350 0.004 0.000 0.197 83 E C 2.423 179.094 176.600 0.118 0.000 1.004 83 E CA 1.828 58.322 56.400 0.157 0.000 0.805 83 E CB -0.128 29.616 29.700 0.074 0.000 0.744 83 E HN 0.622 nan 8.360 nan 0.000 0.451 84 A N 0.566 123.440 122.820 0.090 0.000 2.014 84 A HA -0.143 4.179 4.320 0.004 0.000 0.218 84 A C 1.753 179.376 177.584 0.065 0.000 1.163 84 A CA 1.403 53.479 52.037 0.064 0.000 0.652 84 A CB -0.249 18.780 19.000 0.047 0.000 0.808 84 A HN 0.104 nan 8.150 nan 0.000 0.449 85 E N -0.662 119.586 120.200 0.080 0.000 2.190 85 E HA 0.079 4.431 4.350 0.004 0.000 0.191 85 E C 1.810 178.447 176.600 0.062 0.000 0.978 85 E CA 0.460 56.899 56.400 0.065 0.000 0.839 85 E CB -0.192 29.545 29.700 0.061 0.000 0.787 85 E HN 0.581 nan 8.360 nan 0.000 0.473 86 L N 0.534 121.799 121.223 0.070 0.000 2.209 86 L HA -0.004 4.338 4.340 0.004 0.000 0.207 86 L C 2.181 179.072 176.870 0.034 0.000 1.094 86 L CA 1.077 55.937 54.840 0.033 0.000 0.790 86 L CB 0.017 42.074 42.059 -0.003 0.000 0.932 86 L HN -0.002 nan 8.230 nan 0.000 0.447 87 K N 0.192 120.622 120.400 0.050 0.000 2.009 87 K HA -0.148 4.175 4.320 0.004 0.000 0.210 87 K C -0.638 175.986 176.600 0.040 0.000 1.049 87 K CA 1.799 58.112 56.287 0.043 0.000 0.929 87 K CB -0.935 31.591 32.500 0.043 0.000 0.714 87 K HN 0.272 nan 8.250 nan 0.000 0.440 88 P HA -0.159 nan 4.420 nan 0.000 0.220 88 P C 1.539 178.887 177.300 0.079 0.000 1.148 88 P CA 1.013 64.144 63.100 0.052 0.000 0.803 88 P CB -0.062 31.672 31.700 0.056 0.000 0.782 89 L N -0.604 120.666 121.223 0.079 0.000 2.005 89 L HA -0.106 4.236 4.340 0.004 0.000 0.207 89 L C 2.326 179.255 176.870 0.098 0.000 1.072 89 L CA 1.890 56.780 54.840 0.083 0.000 0.744 89 L CB -0.871 41.203 42.059 0.024 0.000 0.895 89 L HN -0.077 nan 8.230 nan 0.000 0.433 90 A N -0.558 122.302 122.820 0.068 0.000 1.908 90 A HA -0.279 4.043 4.320 0.004 0.000 0.218 90 A C 2.109 179.725 177.584 0.054 0.000 1.181 90 A CA 1.902 54.025 52.037 0.142 0.000 0.627 90 A CB -0.632 18.445 19.000 0.127 0.000 0.818 90 A HN 0.656 nan 8.150 nan 0.000 0.445 91 Q N -0.024 119.775 119.800 -0.002 0.000 2.050 91 Q HA -0.162 4.181 4.340 0.004 0.000 0.202 91 Q C 2.551 178.462 176.000 -0.147 0.000 0.980 91 Q CA 2.070 57.815 55.803 -0.096 0.000 0.840 91 Q CB -0.290 28.416 28.738 -0.052 0.000 0.898 91 Q HN 0.872 nan 8.270 nan 0.000 0.424 92 S N -0.126 115.548 115.700 -0.043 0.000 2.368 92 S HA -0.175 4.298 4.470 0.004 0.000 0.224 92 S C 1.598 176.029 174.600 -0.282 0.000 1.029 92 S CA 1.241 59.345 58.200 -0.161 0.000 0.988 92 S CB -0.454 62.751 63.200 0.009 0.000 0.838 92 S HN 0.395 nan 8.310 nan 0.000 0.462 93 H N 1.863 120.882 119.070 -0.084 0.000 2.428 93 H HA 0.394 4.952 4.556 0.004 0.000 0.296 93 H C 2.405 177.609 175.328 -0.207 0.000 1.062 93 H CA 1.051 57.117 56.048 0.030 0.000 1.350 93 H CB -0.583 29.306 29.762 0.211 0.000 1.403 93 H HN 0.584 nan 8.280 nan 0.000 0.533 94 A N -0.125 122.430 122.820 -0.442 0.000 1.843 94 A HA -0.134 4.188 4.320 0.004 0.000 0.213 94 A C 2.489 179.402 177.584 -1.118 0.000 1.202 94 A CA 2.048 53.409 52.037 -1.127 0.000 0.607 94 A CB -0.926 17.068 19.000 -1.678 0.000 0.847 94 A HN 0.531 nan 8.150 nan 0.000 0.445 95 T N -3.843 110.178 114.554 -0.890 0.000 3.035 95 T HA 0.095 4.447 4.350 0.004 0.000 0.259 95 T C 1.854 176.360 174.700 -0.324 0.000 1.078 95 T CA 1.207 62.965 62.100 -0.570 0.000 1.132 95 T CB 0.057 68.713 68.868 -0.354 0.000 0.900 95 T HN 0.209 nan 8.240 nan 0.000 0.480 96 K N 0.068 120.218 120.400 -0.417 0.000 2.159 96 K HA 0.136 4.458 4.320 0.004 0.000 0.210 96 K C 2.293 178.631 176.600 -0.437 0.000 1.026 96 K CA 0.779 56.786 56.287 -0.466 0.000 0.959 96 K CB -0.334 31.726 32.500 -0.733 0.000 0.890 96 K HN 0.411 nan 8.250 nan 0.000 0.459 97 H N 1.356 120.286 119.070 -0.233 0.000 2.502 97 H HA 0.085 4.643 4.556 0.003 0.000 0.283 97 H C -0.138 175.080 175.328 -0.184 0.000 1.015 97 H CA 0.486 56.384 56.048 -0.250 0.000 1.298 97 H CB 0.076 29.588 29.762 -0.417 0.000 1.411 97 H HN 0.152 nan 8.280 nan 0.000 0.556 98 K N 0.620 120.950 120.400 -0.118 0.000 3.619 98 K HA -0.119 4.204 4.320 0.004 0.000 0.275 98 K C -0.993 175.578 176.600 -0.049 0.000 0.993 98 K CA 0.139 56.370 56.287 -0.093 0.000 0.787 98 K CB -1.370 31.105 32.500 -0.041 0.000 1.431 98 K HN 0.138 nan 8.250 nan 0.000 0.451 99 I N 1.532 122.106 120.570 0.008 0.000 2.312 99 I HA 0.245 4.417 4.170 0.004 0.000 0.290 99 I C -1.774 174.358 176.117 0.025 0.000 1.008 99 I CA -2.967 58.355 61.300 0.037 0.000 1.226 99 I CB 0.249 38.401 38.000 0.253 0.000 1.371 99 I HN 0.019 nan 8.210 nan 0.000 0.468 100 P HA 0.183 nan 4.420 nan 0.000 0.272 100 P C 1.363 178.574 177.300 -0.148 0.000 1.223 100 P CA -0.375 62.615 63.100 -0.182 0.000 0.784 100 P CB 1.233 32.685 31.700 -0.414 0.000 0.923 101 I N 1.166 121.654 120.570 -0.137 0.000 2.248 101 I HA -0.255 3.917 4.170 0.004 0.000 0.248 101 I C 2.086 178.068 176.117 -0.224 0.000 1.107 101 I CA 1.846 62.987 61.300 -0.264 0.000 1.373 101 I CB -1.095 36.735 38.000 -0.283 0.000 1.055 101 I HN 0.473 nan 8.210 nan 0.000 0.418 102 K N 0.827 121.077 120.400 -0.249 0.000 2.113 102 K HA -0.200 4.122 4.320 0.004 0.000 0.208 102 K C 2.136 178.368 176.600 -0.613 0.000 1.047 102 K CA 1.654 57.701 56.287 -0.401 0.000 0.928 102 K CB -0.500 31.783 32.500 -0.362 0.000 0.716 102 K HN 0.404 nan 8.250 nan 0.000 0.446 103 Y N -0.274 119.729 120.300 -0.496 0.000 2.373 103 Y HA -0.082 4.469 4.550 0.002 0.000 0.293 103 Y C 1.745 177.590 175.900 -0.092 0.000 1.129 103 Y CA 0.193 58.121 58.100 -0.287 0.000 1.226 103 Y CB 0.153 38.634 38.460 0.035 0.000 1.000 103 Y HN -0.014 nan 8.280 nan 0.000 0.549 104 L N -0.051 121.207 121.223 0.058 0.000 2.156 104 L HA -0.180 4.163 4.340 0.004 0.000 0.208 104 L C 2.392 179.306 176.870 0.073 0.000 1.095 104 L CA 1.193 56.086 54.840 0.088 0.000 0.770 104 L CB -0.418 41.629 42.059 -0.021 0.000 0.914 104 L HN 0.284 nan 8.230 nan 0.000 0.439 105 E N 0.837 121.004 120.200 -0.055 0.000 2.077 105 E HA -0.211 4.141 4.350 0.004 0.000 0.193 105 E C 2.248 178.927 176.600 0.132 0.000 0.989 105 E CA 1.262 57.652 56.400 -0.017 0.000 0.800 105 E CB -0.153 29.480 29.700 -0.112 0.000 0.746 105 E HN 0.452 nan 8.360 nan 0.000 0.452 106 F N 0.622 120.569 119.950 -0.006 0.000 2.095 106 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 106 F C 2.608 178.428 175.800 0.033 0.000 1.104 106 F CA 0.487 58.429 58.000 -0.097 0.000 1.232 106 F CB -0.174 38.608 39.000 -0.363 0.000 0.987 106 F HN 0.116 nan 8.300 nan 0.000 0.475 107 I N -0.372 120.361 120.570 0.272 0.000 2.394 107 I HA -0.276 3.896 4.170 0.004 0.000 0.251 107 I C 2.323 178.548 176.117 0.180 0.000 1.136 107 I CA 1.021 62.445 61.300 0.206 0.000 1.425 107 I CB -0.148 37.974 38.000 0.204 0.000 1.079 107 I HN 0.033 nan 8.210 nan 0.000 0.425 108 S N 0.683 116.495 115.700 0.186 0.000 2.370 108 S HA -0.194 4.278 4.470 0.004 0.000 0.226 108 S C 1.813 176.517 174.600 0.173 0.000 1.033 108 S CA 1.335 59.635 58.200 0.167 0.000 1.011 108 S CB -0.281 63.018 63.200 0.164 0.000 0.852 108 S HN 0.482 nan 8.310 nan 0.000 0.457 109 E N 1.449 121.763 120.200 0.190 0.000 2.106 109 E HA -0.018 4.335 4.350 0.004 0.000 0.192 109 E C 2.320 179.034 176.600 0.190 0.000 0.984 109 E CA 1.006 57.521 56.400 0.192 0.000 0.806 109 E CB -0.503 29.321 29.700 0.206 0.000 0.750 109 E HN 0.505 nan 8.360 nan 0.000 0.458 110 A N 1.132 124.055 122.820 0.172 0.000 1.933 110 A HA -0.124 4.198 4.320 0.004 0.000 0.218 110 A C 2.317 179.992 177.584 0.152 0.000 1.175 110 A CA 0.933 53.056 52.037 0.143 0.000 0.628 110 A CB -0.557 18.497 19.000 0.090 0.000 0.814 110 A HN 0.159 nan 8.150 nan 0.000 0.444 111 I N -0.638 120.018 120.570 0.143 0.000 2.202 111 I HA -0.241 3.931 4.170 0.004 0.000 0.242 111 I C 2.319 178.506 176.117 0.117 0.000 1.091 111 I CA 1.326 62.704 61.300 0.130 0.000 1.368 111 I CB -0.295 37.799 38.000 0.157 0.000 1.058 111 I HN 0.283 nan 8.210 nan 0.000 0.410 112 I N 0.030 120.702 120.570 0.170 0.000 2.226 112 I HA -0.348 3.824 4.170 0.004 0.000 0.245 112 I C 2.663 178.900 176.117 0.201 0.000 1.100 112 I CA 1.512 62.942 61.300 0.216 0.000 1.374 112 I CB -0.450 37.717 38.000 0.278 0.000 1.057 112 I HN 0.276 nan 8.210 nan 0.000 0.413 113 H N 0.414 119.557 119.070 0.122 0.000 2.319 113 H HA -0.169 4.388 4.556 0.002 0.000 0.299 113 H C 2.143 177.521 175.328 0.084 0.000 1.092 113 H CA 2.239 58.350 56.048 0.106 0.000 1.302 113 H CB -0.217 29.582 29.762 0.063 0.000 1.373 113 H HN 0.056 nan 8.280 nan 0.000 0.497 114 V N 0.680 120.591 119.914 -0.005 0.000 2.295 114 V HA -0.249 3.874 4.120 0.004 0.000 0.246 114 V C 2.754 178.769 176.094 -0.133 0.000 1.049 114 V CA 1.811 64.057 62.300 -0.089 0.000 1.024 114 V CB -0.663 31.147 31.823 -0.021 0.000 0.648 114 V HN 0.430 nan 8.190 nan 0.000 0.447 115 L N -0.504 120.634 121.223 -0.142 0.000 2.081 115 L HA -0.267 4.075 4.340 0.004 0.000 0.212 115 L C 2.559 179.279 176.870 -0.249 0.000 1.080 115 L CA 2.192 56.860 54.840 -0.287 0.000 0.754 115 L CB -0.832 40.693 42.059 -0.889 0.000 0.893 115 L HN 0.465 nan 8.230 nan 0.000 0.433 116 H N -0.634 118.319 119.070 -0.195 0.000 2.457 116 H HA -0.090 4.471 4.556 0.008 0.000 0.294 116 H C 2.392 177.686 175.328 -0.056 0.000 1.064 116 H CA 1.515 57.607 56.048 0.073 0.000 1.330 116 H CB 0.281 30.122 29.762 0.131 0.000 1.395 116 H HN 0.125 nan 8.280 nan 0.000 0.541 117 S N -0.484 115.112 115.700 -0.173 0.000 2.414 117 S HA 0.032 4.504 4.470 0.004 0.000 0.227 117 S C 1.712 176.159 174.600 -0.256 0.000 1.022 117 S CA 0.770 58.837 58.200 -0.221 0.000 0.958 117 S CB 0.162 63.217 63.200 -0.242 0.000 0.797 117 S HN 0.471 nan 8.310 nan 0.000 0.493 118 R N 0.007 120.318 120.500 -0.315 0.000 2.365 118 R HA 0.213 4.555 4.340 0.004 0.000 0.223 118 R C -0.177 175.607 176.300 -0.860 0.000 0.899 118 R CA 0.301 56.072 56.100 -0.547 0.000 1.059 118 R CB 0.356 30.289 30.300 -0.612 0.000 1.086 118 R HN 0.375 nan 8.270 nan 0.000 0.522 119 H N -0.166 118.830 119.070 -0.123 0.000 2.712 119 H HA 0.164 4.722 4.556 0.003 0.000 0.226 119 H C -2.127 173.171 175.328 -0.050 0.000 1.422 119 H CA -1.532 54.477 56.048 -0.065 0.000 1.270 119 H CB 1.239 30.975 29.762 -0.044 0.000 1.891 119 H HN -0.018 nan 8.280 nan 0.000 0.518 120 P HA -0.114 nan 4.420 nan 0.000 0.221 120 P C 1.755 179.049 177.300 -0.010 0.000 1.145 120 P CA 1.195 64.197 63.100 -0.164 0.000 0.795 120 P CB 0.131 31.710 31.700 -0.201 0.000 0.775 121 G N -0.042 108.784 108.800 0.043 0.000 2.395 121 G HA2 -0.136 3.826 3.960 0.004 0.000 0.214 121 G HA3 -0.136 3.826 3.960 0.004 0.000 0.214 121 G C 1.177 176.152 174.900 0.124 0.000 1.177 121 G CA 0.467 45.610 45.100 0.071 0.000 0.794 121 G HN 0.192 nan 8.290 nan 0.000 0.532 122 D N -0.658 119.855 120.400 0.188 0.000 2.340 122 D HA 0.075 4.717 4.640 0.004 0.000 0.220 122 D C -0.406 176.093 176.300 0.331 0.000 1.039 122 D CA 0.024 54.170 54.000 0.244 0.000 0.866 122 D CB 0.406 41.351 40.800 0.242 0.000 0.913 122 D HN 0.217 nan 8.370 nan 0.000 0.523 123 F N 1.453 121.457 119.950 0.090 0.000 2.471 123 F HA 0.380 4.910 4.527 0.006 0.000 0.318 123 F C 0.711 176.587 175.800 0.128 0.000 1.308 123 F CA -0.810 57.255 58.000 0.109 0.000 1.162 123 F CB 0.562 39.638 39.000 0.126 0.000 1.383 123 F HN -0.270 nan 8.300 nan 0.000 0.552 124 G N 0.588 109.375 108.800 -0.022 0.000 2.588 124 G HA2 0.402 4.364 3.960 0.004 0.000 0.281 124 G HA3 0.402 4.364 3.960 0.004 0.000 0.281 124 G C 0.983 175.769 174.900 -0.189 0.000 1.236 124 G CA -0.086 44.984 45.100 -0.050 0.000 0.969 124 G HN 0.578 nan 8.290 nan 0.000 0.504 125 A N 0.025 122.776 122.820 -0.115 0.000 1.917 125 A HA -0.146 4.176 4.320 0.004 0.000 0.219 125 A C 2.050 179.541 177.584 -0.155 0.000 1.182 125 A CA 2.456 54.412 52.037 -0.134 0.000 0.633 125 A CB -0.580 18.376 19.000 -0.073 0.000 0.819 125 A HN 0.699 nan 8.150 nan 0.000 0.448 126 D N 0.330 120.658 120.400 -0.119 0.000 2.144 126 D HA -0.010 4.632 4.640 0.004 0.000 0.200 126 D C 1.814 178.033 176.300 -0.135 0.000 0.978 126 D CA 1.485 55.424 54.000 -0.102 0.000 0.833 126 D CB -0.796 39.965 40.800 -0.066 0.000 0.961 126 D HN 0.417 nan 8.370 nan 0.000 0.470 127 A N 0.340 123.050 122.820 -0.184 0.000 1.968 127 A HA -0.156 4.167 4.320 0.004 0.000 0.217 127 A C 2.265 179.612 177.584 -0.395 0.000 1.169 127 A CA 1.369 53.289 52.037 -0.194 0.000 0.638 127 A CB -0.713 18.225 19.000 -0.104 0.000 0.812 127 A HN 0.298 nan 8.150 nan 0.000 0.446 128 Q N -0.396 118.993 119.800 -0.686 0.000 2.119 128 Q HA -0.108 4.235 4.340 0.004 0.000 0.201 128 Q C 2.019 177.903 176.000 -0.192 0.000 0.972 128 Q CA 1.505 56.925 55.803 -0.637 0.000 0.847 128 Q CB -0.442 27.959 28.738 -0.562 0.000 0.903 128 Q HN 0.573 nan 8.270 nan 0.000 0.433 129 G N 0.289 108.990 108.800 -0.165 0.000 2.402 129 G HA2 -0.224 3.739 3.960 0.004 0.000 0.216 129 G HA3 -0.224 3.739 3.960 0.004 0.000 0.216 129 G C 1.437 176.283 174.900 -0.089 0.000 1.162 129 G CA 0.842 45.883 45.100 -0.098 0.000 0.777 129 G HN 0.481 nan 8.290 nan 0.000 0.539 130 A N 0.285 123.044 122.820 -0.102 0.000 1.898 130 A HA 0.043 4.365 4.320 0.004 0.000 0.216 130 A C 2.317 179.842 177.584 -0.098 0.000 1.181 130 A CA 2.166 54.127 52.037 -0.127 0.000 0.620 130 A CB -0.379 18.558 19.000 -0.106 0.000 0.819 130 A HN 0.369 nan 8.150 nan 0.000 0.442 131 M N 0.442 120.052 119.600 0.016 0.000 2.108 131 M HA -0.157 4.326 4.480 0.004 0.000 0.261 131 M C 1.602 177.947 176.300 0.075 0.000 1.066 131 M CA 2.082 57.454 55.300 0.119 0.000 1.107 131 M CB -0.920 31.902 32.600 0.370 0.000 1.356 131 M HN 0.528 nan 8.290 nan 0.000 0.406 132 N N -0.466 118.268 118.700 0.057 0.000 2.058 132 N HA -0.166 4.576 4.740 0.004 0.000 0.191 132 N C 1.618 177.133 175.510 0.008 0.000 1.037 132 N CA 1.595 54.673 53.050 0.046 0.000 0.848 132 N CB -0.083 38.423 38.487 0.030 0.000 1.021 132 N HN 0.340 nan 8.380 nan 0.000 0.422 133 K N 0.048 120.420 120.400 -0.047 0.000 2.103 133 K HA -0.101 4.221 4.320 0.004 0.000 0.207 133 K C 1.954 178.501 176.600 -0.088 0.000 1.048 133 K CA 1.164 57.402 56.287 -0.082 0.000 0.930 133 K CB -0.108 32.300 32.500 -0.154 0.000 0.716 133 K HN 0.199 nan 8.250 nan 0.000 0.444 134 A N 1.036 123.778 122.820 -0.130 0.000 1.877 134 A HA -0.131 4.191 4.320 0.004 0.000 0.216 134 A C 2.028 179.659 177.584 0.077 0.000 1.186 134 A CA 1.221 53.214 52.037 -0.073 0.000 0.620 134 A CB -0.537 18.414 19.000 -0.082 0.000 0.822 134 A HN 0.194 nan 8.150 nan 0.000 0.443 135 L N -0.839 120.424 121.223 0.067 0.000 2.156 135 L HA -0.143 4.199 4.340 0.004 0.000 0.208 135 L C 2.514 179.495 176.870 0.184 0.000 1.095 135 L CA 1.172 56.092 54.840 0.132 0.000 0.770 135 L CB -0.503 41.619 42.059 0.106 0.000 0.914 135 L HN 0.488 nan 8.230 nan 0.000 0.439 136 E N 0.020 120.281 120.200 0.102 0.000 2.106 136 E HA -0.234 4.118 4.350 0.004 0.000 0.192 136 E C 2.088 178.732 176.600 0.074 0.000 0.984 136 E CA 0.859 57.300 56.400 0.069 0.000 0.806 136 E CB -0.040 29.678 29.700 0.030 0.000 0.750 136 E HN 0.248 nan 8.360 nan 0.000 0.458 137 L N 0.736 122.025 121.223 0.110 0.000 2.017 137 L HA -0.164 4.178 4.340 0.004 0.000 0.208 137 L C 2.103 179.086 176.870 0.189 0.000 1.073 137 L CA 1.595 56.526 54.840 0.152 0.000 0.745 137 L CB -0.654 41.536 42.059 0.219 0.000 0.894 137 L HN 0.112 nan 8.230 nan 0.000 0.432 138 F N 0.240 120.212 119.950 0.035 0.000 2.065 138 F HA -0.280 4.248 4.527 0.002 0.000 0.298 138 F C 2.554 178.294 175.800 -0.099 0.000 1.112 138 F CA 1.800 59.745 58.000 -0.092 0.000 1.212 138 F CB -0.195 38.744 39.000 -0.101 0.000 0.975 138 F HN 0.002 nan 8.300 nan 0.000 0.476 139 R N 0.384 120.753 120.500 -0.217 0.000 2.092 139 R HA -0.165 4.177 4.340 0.004 0.000 0.231 139 R C 2.356 178.496 176.300 -0.268 0.000 1.119 139 R CA 1.537 57.427 56.100 -0.351 0.000 0.970 139 R CB -0.463 29.749 30.300 -0.145 0.000 0.864 139 R HN 0.348 nan 8.270 nan 0.000 0.440 140 K N 0.806 121.128 120.400 -0.130 0.000 2.025 140 K HA -0.151 4.171 4.320 0.004 0.000 0.207 140 K C 1.293 177.838 176.600 -0.091 0.000 1.049 140 K CA 1.771 58.005 56.287 -0.087 0.000 0.933 140 K CB 0.068 32.555 32.500 -0.022 0.000 0.714 140 K HN -0.008 nan 8.250 nan 0.000 0.438 141 D N 0.850 121.212 120.400 -0.065 0.000 2.144 141 D HA -0.138 4.504 4.640 0.004 0.000 0.199 141 D C 1.895 178.120 176.300 -0.125 0.000 0.984 141 D CA 0.792 54.775 54.000 -0.029 0.000 0.834 141 D CB 0.004 40.884 40.800 0.133 0.000 0.955 141 D HN 0.223 nan 8.370 nan 0.000 0.465 142 I N 0.964 121.355 120.570 -0.298 0.000 2.202 142 I HA -0.182 3.990 4.170 0.004 0.000 0.242 142 I C 2.377 178.320 176.117 -0.290 0.000 1.091 142 I CA 0.686 61.777 61.300 -0.348 0.000 1.368 142 I CB -0.742 36.868 38.000 -0.650 0.000 1.058 142 I HN -0.092 nan 8.210 nan 0.000 0.410 143 A N 0.951 123.566 122.820 -0.342 0.000 1.986 143 A HA -0.204 4.118 4.320 0.004 0.000 0.220 143 A C 2.499 180.052 177.584 -0.051 0.000 1.171 143 A CA 2.085 53.968 52.037 -0.255 0.000 0.640 143 A CB -0.634 18.248 19.000 -0.196 0.000 0.811 143 A HN 0.463 nan 8.150 nan 0.000 0.451 144 A N -0.861 121.935 122.820 -0.040 0.000 1.968 144 A HA -0.038 4.284 4.320 0.004 0.000 0.217 144 A C 2.055 179.675 177.584 0.059 0.000 1.169 144 A CA 1.487 53.532 52.037 0.014 0.000 0.638 144 A CB -0.226 18.776 19.000 0.004 0.000 0.812 144 A HN 0.325 nan 8.150 nan 0.000 0.446 145 K N -0.797 119.648 120.400 0.074 0.000 2.097 145 K HA -0.073 4.249 4.320 0.004 0.000 0.205 145 K C 1.719 178.429 176.600 0.183 0.000 1.050 145 K CA 1.314 57.666 56.287 0.107 0.000 0.938 145 K CB -0.658 31.904 32.500 0.104 0.000 0.718 145 K HN 0.734 nan 8.250 nan 0.000 0.442 146 Y N 1.385 121.675 120.300 -0.017 0.000 2.181 146 Y HA -0.239 4.315 4.550 0.006 0.000 0.288 146 Y C 2.703 178.654 175.900 0.085 0.000 1.146 146 Y CA 1.302 59.420 58.100 0.030 0.000 1.164 146 Y CB 0.023 38.485 38.460 0.004 0.000 0.982 146 Y HN 0.067 nan 8.280 nan 0.000 0.515 147 K N 0.804 121.334 120.400 0.218 0.000 2.057 147 K HA -0.275 4.047 4.320 0.004 0.000 0.207 147 K C 2.034 178.686 176.600 0.088 0.000 1.049 147 K CA 1.843 58.203 56.287 0.123 0.000 0.931 147 K CB -0.178 32.366 32.500 0.074 0.000 0.714 147 K HN 0.349 nan 8.250 nan 0.000 0.440 148 E N 0.526 120.777 120.200 0.085 0.000 2.110 148 E HA -0.193 4.159 4.350 0.004 0.000 0.193 148 E C 1.755 178.393 176.600 0.064 0.000 0.988 148 E CA 1.092 57.527 56.400 0.059 0.000 0.804 148 E CB -0.035 29.697 29.700 0.053 0.000 0.745 148 E HN 0.373 nan 8.360 nan 0.000 0.458 149 L N -0.576 120.711 121.223 0.107 0.000 2.552 149 L HA 0.126 4.469 4.340 0.004 0.000 0.227 149 L C 1.402 178.353 176.870 0.134 0.000 1.146 149 L CA 0.548 55.482 54.840 0.157 0.000 0.858 149 L CB 0.171 42.360 42.059 0.216 0.000 0.969 149 L HN 0.471 nan 8.230 nan 0.000 0.451 150 G N -1.230 107.596 108.800 0.044 0.000 2.131 150 G HA2 -0.312 3.651 3.960 0.004 0.000 0.201 150 G HA3 -0.312 3.651 3.960 0.004 0.000 0.201 150 G C 0.182 174.902 174.900 -0.300 0.000 1.000 150 G CA -0.086 44.928 45.100 -0.143 0.000 0.680 150 G HN 0.381 nan 8.290 nan 0.000 0.514 151 Y N -0.540 119.724 120.300 -0.060 0.000 2.471 151 Y HA 0.339 4.890 4.550 0.003 0.000 0.249 151 Y C 1.455 177.389 175.900 0.056 0.000 1.116 151 Y CA 0.160 58.216 58.100 -0.074 0.000 1.240 151 Y CB 0.497 38.788 38.460 -0.282 0.000 1.251 151 Y HN 0.388 nan 8.280 nan 0.000 0.527 152 Q N 1.796 121.732 119.800 0.227 0.000 3.752 152 Q HA 0.171 4.514 4.340 0.004 0.000 0.392 152 Q C 0.603 176.680 176.000 0.128 0.000 1.028 152 Q CA 1.477 57.389 55.803 0.181 0.000 1.306 152 Q CB -0.525 28.265 28.738 0.086 0.000 1.018 152 Q HN 0.586 nan 8.270 nan 0.000 0.460 153 G N 0.000 108.884 108.800 0.140 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.131 45.100 0.052 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925