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 2yy8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVVLRLGHR PERDKRVTTH VALTARAFGA DGIIIASEED EKVKESVEDV DATA SEQUENCE VKRWGGPFFI EFNRNWRKVM KEFTGVKVHL TMYGLHVDDV IEELKEKLKK DATA SEQUENCE GEDFMIIVGA EKVPREVYEL ADYNVAIGNQ PHSEVAALAV LLDRLLEGKG DATA SEQUENCE LKKEFKGAKI KIVPQARGKK VVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.460 176.300 0.267 0.000 1.140 1 M CA 0.000 55.421 55.300 0.202 0.000 0.988 1 M CB 0.000 32.723 32.600 0.206 0.000 1.302 2 I N 4.233 124.935 120.570 0.219 0.000 2.418 2 I HA 0.653 4.683 4.170 -0.234 0.000 0.287 2 I C -1.001 175.210 176.117 0.156 0.000 1.008 2 I CA -0.943 60.481 61.300 0.207 0.000 1.104 2 I CB 1.928 40.007 38.000 0.130 0.000 1.264 2 I HN 0.460 nan 8.210 nan 0.000 0.438 3 V N 7.654 127.649 119.914 0.135 0.000 2.789 3 V HA 0.656 4.636 4.120 -0.234 0.000 0.311 3 V C -1.066 175.011 176.094 -0.028 0.000 1.073 3 V CA -0.558 61.768 62.300 0.042 0.000 0.921 3 V CB 2.519 34.450 31.823 0.181 0.000 1.009 3 V HN 0.483 nan 8.190 nan 0.000 0.426 4 V N 7.066 126.941 119.914 -0.065 0.000 2.581 4 V HA 0.749 4.728 4.120 -0.234 0.000 0.303 4 V C -1.154 174.894 176.094 -0.076 0.000 1.041 4 V CA -0.699 61.567 62.300 -0.057 0.000 0.907 4 V CB 1.702 33.514 31.823 -0.018 0.000 0.994 4 V HN 0.961 nan 8.190 nan 0.000 0.442 5 L N 6.241 127.418 121.223 -0.076 0.000 2.277 5 L HA 0.623 4.822 4.340 -0.234 0.000 0.284 5 L C -0.051 176.776 176.870 -0.072 0.000 1.028 5 L CA -0.265 54.534 54.840 -0.069 0.000 0.835 5 L CB 0.946 42.964 42.059 -0.068 0.000 1.215 5 L HN 0.822 nan 8.230 nan 0.000 0.425 6 R N 6.054 126.512 120.500 -0.070 0.000 2.205 6 R HA 0.412 4.612 4.340 -0.234 0.000 0.342 6 R C -1.237 175.033 176.300 -0.050 0.000 1.058 6 R CA -0.288 55.777 56.100 -0.059 0.000 0.904 6 R CB -0.058 30.205 30.300 -0.061 0.000 1.089 6 R HN 0.731 nan 8.270 nan 0.000 0.471 7 L N 2.023 123.193 121.223 -0.089 0.000 2.375 7 L HA 0.375 4.574 4.340 -0.234 0.000 0.268 7 L C 1.424 178.249 176.870 -0.074 0.000 1.058 7 L CA -0.086 54.673 54.840 -0.135 0.000 0.803 7 L CB 1.354 43.224 42.059 -0.315 0.000 1.212 7 L HN 0.891 nan 8.230 nan 0.000 0.451 8 G N 0.161 108.920 108.800 -0.067 0.000 2.168 8 G HA2 -0.336 3.484 3.960 -0.234 0.000 0.263 8 G HA3 -0.336 3.484 3.960 -0.234 0.000 0.263 8 G C 0.183 175.104 174.900 0.036 0.000 0.977 8 G CA 0.605 45.688 45.100 -0.027 0.000 0.659 8 G HN 0.880 nan 8.290 nan 0.000 0.533 9 H N 0.826 119.899 119.070 0.005 0.000 2.928 9 H HA 0.531 4.949 4.556 -0.231 0.000 0.338 9 H C 0.704 176.058 175.328 0.044 0.000 1.047 9 H CA 0.443 56.512 56.048 0.035 0.000 1.435 9 H CB 0.344 30.151 29.762 0.075 0.000 1.428 9 H HN 0.366 nan 8.280 nan 0.000 0.590 10 R N 5.924 126.054 120.500 -0.617 0.000 2.473 10 R HA 0.145 4.345 4.340 -0.234 0.000 0.303 10 R C -2.114 173.842 176.300 -0.573 0.000 1.002 10 R CA -1.823 54.013 56.100 -0.441 0.000 0.884 10 R CB 1.586 31.770 30.300 -0.192 0.000 1.173 10 R HN 0.597 nan 8.270 nan 0.000 0.464 11 P HA -0.313 nan 4.420 nan 0.000 0.216 11 P C 0.864 178.107 177.300 -0.096 0.000 1.167 11 P CA 1.510 64.510 63.100 -0.167 0.000 0.933 11 P CB 0.227 31.904 31.700 -0.037 0.000 0.793 12 E N -0.675 119.475 120.200 -0.083 0.000 2.501 12 E HA -0.213 3.997 4.350 -0.234 0.000 0.203 12 E C 1.816 178.387 176.600 -0.048 0.000 1.072 12 E CA 1.131 57.502 56.400 -0.049 0.000 0.885 12 E CB -0.411 29.264 29.700 -0.041 0.000 0.813 12 E HN 0.391 nan 8.360 nan 0.000 0.556 13 R N 0.025 120.480 120.500 -0.075 0.000 3.062 13 R HA 0.028 4.228 4.340 -0.234 0.000 0.161 13 R C 0.252 176.533 176.300 -0.032 0.000 0.778 13 R CA 0.255 56.324 56.100 -0.051 0.000 1.168 13 R CB 0.498 30.765 30.300 -0.055 0.000 1.618 13 R HN -0.086 nan 8.270 nan 0.000 0.566 14 D N 2.062 122.432 120.400 -0.051 0.000 2.413 14 D HA 0.027 4.527 4.640 -0.234 0.000 0.237 14 D C 0.595 177.023 176.300 0.213 0.000 1.171 14 D CA 0.025 54.060 54.000 0.057 0.000 0.839 14 D CB 0.670 41.525 40.800 0.091 0.000 0.950 14 D HN 0.172 nan 8.370 nan 0.000 0.499 15 K N 0.839 121.342 120.400 0.172 0.000 2.009 15 K HA -0.152 4.028 4.320 -0.234 0.000 0.210 15 K C 2.014 178.682 176.600 0.113 0.000 1.049 15 K CA 0.674 57.085 56.287 0.206 0.000 0.929 15 K CB -0.160 32.414 32.500 0.123 0.000 0.714 15 K HN 0.187 nan 8.250 nan 0.000 0.440 16 R N 0.954 121.474 120.500 0.032 0.000 2.066 16 R HA -0.090 4.109 4.340 -0.234 0.000 0.232 16 R C 2.315 178.531 176.300 -0.140 0.000 1.131 16 R CA 1.233 57.300 56.100 -0.055 0.000 0.955 16 R CB -0.155 30.064 30.300 -0.134 0.000 0.851 16 R HN -0.048 nan 8.270 nan 0.000 0.432 17 V N 0.422 120.267 119.914 -0.116 0.000 2.295 17 V HA -0.229 3.751 4.120 -0.234 0.000 0.246 17 V C 2.241 178.358 176.094 0.038 0.000 1.049 17 V CA 2.318 64.565 62.300 -0.088 0.000 1.024 17 V CB -0.636 31.163 31.823 -0.040 0.000 0.648 17 V HN 0.464 nan 8.190 nan 0.000 0.447 18 T N -0.480 114.122 114.554 0.079 0.000 2.788 18 T HA -0.194 4.016 4.350 -0.234 0.000 0.268 18 T C 1.943 176.669 174.700 0.043 0.000 1.044 18 T CA 2.065 64.200 62.100 0.060 0.000 1.139 18 T CB -0.340 68.547 68.868 0.032 0.000 0.867 18 T HN 0.552 nan 8.240 nan 0.000 0.454 19 T N 0.734 115.336 114.554 0.080 0.000 2.777 19 T HA -0.072 4.138 4.350 -0.234 0.000 0.266 19 T C 1.672 176.462 174.700 0.149 0.000 1.040 19 T CA 0.914 63.077 62.100 0.105 0.000 1.141 19 T CB -0.323 68.625 68.868 0.132 0.000 0.868 19 T HN 0.598 nan 8.240 nan 0.000 0.444 20 H N 0.001 119.067 119.070 -0.006 0.000 2.421 20 H HA -0.024 4.401 4.556 -0.219 0.000 0.298 20 H C 2.357 177.674 175.328 -0.018 0.000 1.087 20 H CA 0.920 56.958 56.048 -0.017 0.000 1.330 20 H CB 0.021 29.779 29.762 -0.008 0.000 1.388 20 H HN 0.157 nan 8.280 nan 0.000 0.526 21 V N 1.036 121.020 119.914 0.116 0.000 2.295 21 V HA -0.274 3.705 4.120 -0.234 0.000 0.246 21 V C 2.771 178.886 176.094 0.036 0.000 1.049 21 V CA 1.616 63.948 62.300 0.053 0.000 1.024 21 V CB -0.870 30.971 31.823 0.031 0.000 0.648 21 V HN 0.488 nan 8.190 nan 0.000 0.447 22 A N -0.067 122.776 122.820 0.038 0.000 1.865 22 A HA -0.177 4.003 4.320 -0.234 0.000 0.217 22 A C 2.221 179.763 177.584 -0.070 0.000 1.191 22 A CA 1.982 54.061 52.037 0.070 0.000 0.623 22 A CB -0.647 18.407 19.000 0.090 0.000 0.826 22 A HN 0.485 nan 8.150 nan 0.000 0.444 23 L N -0.790 120.363 121.223 -0.117 0.000 2.012 23 L HA -0.203 3.997 4.340 -0.234 0.000 0.210 23 L C 2.827 179.567 176.870 -0.217 0.000 1.073 23 L CA 1.941 56.633 54.840 -0.246 0.000 0.748 23 L CB -1.248 40.673 42.059 -0.230 0.000 0.891 23 L HN 0.367 nan 8.230 nan 0.000 0.431 24 T N 0.012 114.524 114.554 -0.070 0.000 2.720 24 T HA -0.214 3.996 4.350 -0.234 0.000 0.268 24 T C 2.032 176.809 174.700 0.128 0.000 1.037 24 T CA 1.411 63.569 62.100 0.097 0.000 1.144 24 T CB -0.290 68.625 68.868 0.078 0.000 0.864 24 T HN 0.475 nan 8.240 nan 0.000 0.444 25 A N 1.825 124.662 122.820 0.029 0.000 1.873 25 A HA -0.212 3.968 4.320 -0.234 0.000 0.218 25 A C 2.287 179.857 177.584 -0.024 0.000 1.193 25 A CA 2.225 54.312 52.037 0.084 0.000 0.629 25 A CB -0.679 18.454 19.000 0.221 0.000 0.826 25 A HN 0.496 nan 8.150 nan 0.000 0.447 26 R N -0.476 119.697 120.500 -0.546 0.000 2.062 26 R HA -0.054 4.146 4.340 -0.234 0.000 0.231 26 R C 2.321 178.483 176.300 -0.230 0.000 1.136 26 R CA 1.572 57.183 56.100 -0.814 0.000 0.948 26 R CB -0.529 28.827 30.300 -1.573 0.000 0.845 26 R HN 0.396 nan 8.270 nan 0.000 0.430 27 A N 0.247 122.909 122.820 -0.263 0.000 1.940 27 A HA -0.144 4.036 4.320 -0.234 0.000 0.219 27 A C 1.646 179.056 177.584 -0.290 0.000 1.176 27 A CA 1.234 53.121 52.037 -0.250 0.000 0.631 27 A CB -0.573 18.211 19.000 -0.360 0.000 0.814 27 A HN 0.445 nan 8.150 nan 0.000 0.446 28 F N -0.937 118.984 119.950 -0.048 0.000 2.692 28 F HA 0.373 4.801 4.527 -0.164 0.000 0.303 28 F C 1.755 177.550 175.800 -0.008 0.000 1.114 28 F CA 0.751 58.735 58.000 -0.028 0.000 1.361 28 F CB 0.345 39.321 39.000 -0.041 0.000 1.063 28 F HN 0.380 nan 8.300 nan 0.000 0.550 29 G N -0.211 108.654 108.800 0.108 0.000 2.184 29 G HA2 -0.116 3.704 3.960 -0.234 0.000 0.206 29 G HA3 -0.116 3.704 3.960 -0.234 0.000 0.206 29 G C 0.422 175.398 174.900 0.127 0.000 0.995 29 G CA -0.296 44.855 45.100 0.085 0.000 0.651 29 G HN 0.569 nan 8.290 nan 0.000 0.511 30 A N 0.255 123.185 122.820 0.184 0.000 2.366 30 A HA 0.569 4.749 4.320 -0.234 0.000 0.249 30 A C 1.088 178.844 177.584 0.287 0.000 1.084 30 A CA 0.719 52.882 52.037 0.210 0.000 0.794 30 A CB 0.337 19.471 19.000 0.223 0.000 1.034 30 A HN 0.172 nan 8.150 nan 0.000 0.491 31 D N 0.150 120.632 120.400 0.136 0.000 2.333 31 D HA 0.271 4.771 4.640 -0.234 0.000 0.208 31 D C 0.831 176.832 176.300 -0.498 0.000 0.984 31 D CA 1.599 55.645 54.000 0.077 0.000 0.873 31 D CB 0.476 41.386 40.800 0.182 0.000 0.935 31 D HN 0.797 nan 8.370 nan 0.000 0.521 32 G N 0.386 108.541 108.800 -1.075 0.000 2.322 32 G HA2 0.447 4.266 3.960 -0.234 0.000 0.295 32 G HA3 0.447 4.266 3.960 -0.234 0.000 0.295 32 G C -1.785 172.238 174.900 -1.460 0.000 1.369 32 G CA -0.850 42.747 45.100 -2.504 0.000 0.821 32 G HN 0.062 nan 8.290 nan 0.000 0.536 33 I N -1.820 118.023 120.570 -1.212 0.000 2.865 33 I HA 0.746 4.775 4.170 -0.234 0.000 0.302 33 I C -0.908 175.068 176.117 -0.235 0.000 1.140 33 I CA -1.295 59.733 61.300 -0.453 0.000 1.021 33 I CB 2.595 40.441 38.000 -0.258 0.000 1.233 33 I HN 0.379 nan 8.210 nan 0.000 0.427 34 I N 4.898 125.393 120.570 -0.125 0.000 2.411 34 I HA 0.364 4.393 4.170 -0.234 0.000 0.284 34 I C -0.952 175.075 176.117 -0.149 0.000 1.012 34 I CA -0.480 60.771 61.300 -0.081 0.000 1.119 34 I CB 1.767 39.784 38.000 0.029 0.000 1.261 34 I HN 0.390 nan 8.210 nan 0.000 0.448 35 I N 5.727 126.118 120.570 -0.298 0.000 2.312 35 I HA 0.215 4.245 4.170 -0.234 0.000 0.291 35 I C 1.030 177.138 176.117 -0.016 0.000 1.031 35 I CA 0.144 61.307 61.300 -0.227 0.000 1.293 35 I CB 1.501 39.229 38.000 -0.453 0.000 1.403 35 I HN 0.606 nan 8.210 nan 0.000 0.484 36 A N 5.674 128.527 122.820 0.055 0.000 3.052 36 A HA 0.476 4.656 4.320 -0.234 0.000 0.266 36 A C 0.511 178.212 177.584 0.194 0.000 1.855 36 A CA 0.417 52.541 52.037 0.145 0.000 1.473 36 A CB -1.076 18.004 19.000 0.134 0.000 1.038 36 A HN 0.772 nan 8.150 nan 0.000 0.619 37 S N -0.753 115.097 115.700 0.250 0.000 2.703 37 S HA 0.514 4.843 4.470 -0.234 0.000 0.273 37 S C -0.952 173.834 174.600 0.311 0.000 1.178 37 S CA -0.983 57.387 58.200 0.283 0.000 0.838 37 S CB 0.653 64.079 63.200 0.377 0.000 1.178 37 S HN 0.275 nan 8.310 nan 0.000 0.494 38 E N 1.537 121.869 120.200 0.219 0.000 2.392 38 E HA 0.258 4.468 4.350 -0.234 0.000 0.259 38 E C -0.044 176.559 176.600 0.004 0.000 1.108 38 E CA -0.234 56.236 56.400 0.118 0.000 0.916 38 E CB 0.282 30.013 29.700 0.052 0.000 0.989 38 E HN 0.561 nan 8.360 nan 0.000 0.432 39 E N 1.497 121.564 120.200 -0.223 0.000 2.502 39 E HA -0.090 4.119 4.350 -0.234 0.000 0.261 39 E C -0.306 175.893 176.600 -0.667 0.000 0.974 39 E CA 0.758 56.674 56.400 -0.806 0.000 0.936 39 E CB 0.384 29.817 29.700 -0.445 0.000 0.926 39 E HN 0.273 nan 8.360 nan 0.000 0.459 40 D N 2.660 122.451 120.400 -1.014 0.000 2.346 40 D HA 0.049 4.549 4.640 -0.234 0.000 0.255 40 D C 0.563 176.718 176.300 -0.241 0.000 1.276 40 D CA -0.410 53.398 54.000 -0.319 0.000 0.941 40 D CB 0.656 41.483 40.800 0.044 0.000 1.199 40 D HN 0.281 nan 8.370 nan 0.000 0.537 41 E N 2.374 122.472 120.200 -0.170 0.000 2.267 41 E HA -0.176 4.034 4.350 -0.234 0.000 0.197 41 E C 1.348 177.952 176.600 0.007 0.000 0.998 41 E CA 1.306 57.662 56.400 -0.073 0.000 0.830 41 E CB 0.329 29.998 29.700 -0.052 0.000 0.751 41 E HN 0.235 nan 8.360 nan 0.000 0.491 42 K N -0.228 120.187 120.400 0.025 0.000 2.025 42 K HA -0.064 4.116 4.320 -0.234 0.000 0.207 42 K C 2.223 178.873 176.600 0.084 0.000 1.049 42 K CA 1.385 57.706 56.287 0.055 0.000 0.933 42 K CB -0.974 31.563 32.500 0.063 0.000 0.714 42 K HN 0.313 nan 8.250 nan 0.000 0.438 43 V N 0.287 120.269 119.914 0.113 0.000 2.548 43 V HA -0.098 3.882 4.120 -0.234 0.000 0.249 43 V C 2.283 178.476 176.094 0.166 0.000 1.055 43 V CA 1.614 63.992 62.300 0.130 0.000 1.065 43 V CB -0.251 31.637 31.823 0.108 0.000 0.681 43 V HN 0.201 nan 8.190 nan 0.000 0.462 44 K N 0.092 120.623 120.400 0.218 0.000 2.063 44 K HA -0.218 3.961 4.320 -0.234 0.000 0.208 44 K C 2.200 178.888 176.600 0.147 0.000 1.048 44 K CA 2.263 58.695 56.287 0.241 0.000 0.928 44 K CB -0.216 32.419 32.500 0.224 0.000 0.713 44 K HN 0.714 nan 8.250 nan 0.000 0.442 45 E N -0.167 120.095 120.200 0.103 0.000 2.051 45 E HA -0.135 4.075 4.350 -0.234 0.000 0.192 45 E C 2.099 178.747 176.600 0.081 0.000 0.991 45 E CA 1.349 57.797 56.400 0.081 0.000 0.799 45 E CB 0.011 29.747 29.700 0.059 0.000 0.748 45 E HN 0.217 nan 8.360 nan 0.000 0.449 46 S N 0.480 116.229 115.700 0.081 0.000 2.370 46 S HA -0.142 4.187 4.470 -0.234 0.000 0.226 46 S C 2.169 176.808 174.600 0.065 0.000 1.033 46 S CA 0.979 59.221 58.200 0.070 0.000 1.011 46 S CB -0.123 63.119 63.200 0.070 0.000 0.852 46 S HN 0.060 nan 8.310 nan 0.000 0.457 47 V N 1.756 121.721 119.914 0.085 0.000 2.346 47 V HA -0.063 3.917 4.120 -0.234 0.000 0.244 47 V C 2.494 178.651 176.094 0.105 0.000 1.037 47 V CA 1.258 63.611 62.300 0.088 0.000 1.029 47 V CB -0.503 31.402 31.823 0.138 0.000 0.663 47 V HN 0.354 nan 8.190 nan 0.000 0.454 48 E N 0.262 120.533 120.200 0.118 0.000 2.085 48 E HA -0.282 3.928 4.350 -0.234 0.000 0.194 48 E C 1.961 178.617 176.600 0.095 0.000 0.994 48 E CA 1.819 58.287 56.400 0.113 0.000 0.801 48 E CB -0.412 29.352 29.700 0.105 0.000 0.743 48 E HN 0.728 nan 8.360 nan 0.000 0.453 49 D N 0.372 120.823 120.400 0.086 0.000 2.116 49 D HA -0.145 4.354 4.640 -0.234 0.000 0.193 49 D C 1.980 178.352 176.300 0.119 0.000 0.998 49 D CA 1.382 55.433 54.000 0.085 0.000 0.836 49 D CB 0.059 40.908 40.800 0.080 0.000 0.951 49 D HN -0.042 nan 8.370 nan 0.000 0.449 50 V N -0.170 119.815 119.914 0.118 0.000 2.261 50 V HA -0.210 3.770 4.120 -0.234 0.000 0.246 50 V C 2.680 178.863 176.094 0.148 0.000 1.047 50 V CA 1.454 63.856 62.300 0.170 0.000 1.015 50 V CB -0.492 31.306 31.823 -0.043 0.000 0.642 50 V HN 0.178 nan 8.190 nan 0.000 0.446 51 V N 0.143 120.099 119.914 0.071 0.000 2.392 51 V HA -0.280 3.700 4.120 -0.234 0.000 0.249 51 V C 2.482 178.625 176.094 0.083 0.000 1.059 51 V CA 2.307 64.650 62.300 0.071 0.000 1.051 51 V CB -0.698 31.209 31.823 0.139 0.000 0.658 51 V HN 0.544 nan 8.190 nan 0.000 0.455 52 K N 0.675 121.124 120.400 0.081 0.000 2.025 52 K HA -0.129 4.050 4.320 -0.234 0.000 0.207 52 K C 2.209 178.814 176.600 0.009 0.000 1.049 52 K CA 1.626 57.943 56.287 0.051 0.000 0.933 52 K CB -0.241 32.287 32.500 0.046 0.000 0.714 52 K HN 0.423 nan 8.250 nan 0.000 0.438 53 R N -1.571 118.925 120.500 -0.005 0.000 2.066 53 R HA 0.004 4.204 4.340 -0.234 0.000 0.224 53 R C 1.987 178.112 176.300 -0.292 0.000 1.122 53 R CA 1.519 57.512 56.100 -0.178 0.000 0.974 53 R CB -0.411 29.731 30.300 -0.263 0.000 0.871 53 R HN 0.228 nan 8.270 nan 0.000 0.435 54 W N 1.140 122.375 121.300 -0.108 0.000 3.256 54 W HA 0.293 4.857 4.660 -0.160 0.000 0.269 54 W C 1.111 177.533 176.519 -0.163 0.000 1.310 54 W CA 0.716 57.965 57.345 -0.160 0.000 1.673 54 W CB -0.169 29.131 29.460 -0.267 0.000 1.115 54 W HN 0.337 nan 8.180 nan 0.000 0.686 55 G N 0.741 109.579 108.800 0.063 0.000 2.601 55 G HA2 0.183 4.003 3.960 -0.234 0.000 0.252 55 G HA3 0.183 4.003 3.960 -0.234 0.000 0.252 55 G C 0.421 175.411 174.900 0.151 0.000 1.294 55 G CA 0.149 45.312 45.100 0.104 0.000 0.912 55 G HN 1.150 nan 8.290 nan 0.000 0.574 56 G N -1.114 107.894 108.800 0.346 0.000 3.000 56 G HA2 0.276 4.096 3.960 -0.234 0.000 0.686 56 G HA3 0.276 4.096 3.960 -0.234 0.000 0.686 56 G C -1.603 173.528 174.900 0.385 0.000 1.114 56 G CA 0.548 45.989 45.100 0.568 0.000 0.902 56 G HN 1.363 nan 8.290 nan 0.000 0.564 57 P HA 0.464 nan 4.420 nan 0.000 0.276 57 P C -0.918 176.597 177.300 0.359 0.000 1.264 57 P CA 0.094 63.359 63.100 0.274 0.000 0.769 57 P CB 0.604 32.427 31.700 0.206 0.000 0.840 58 F N 6.506 126.539 119.950 0.139 0.000 2.585 58 F HA 0.465 4.883 4.527 -0.181 0.000 0.319 58 F C -1.177 174.663 175.800 0.068 0.000 1.165 58 F CA -1.461 56.571 58.000 0.052 0.000 0.949 58 F CB 1.181 40.183 39.000 0.004 0.000 1.218 58 F HN 0.178 nan 8.300 nan 0.000 0.453 59 F N 5.564 125.242 119.950 -0.452 0.000 2.425 59 F HA 0.874 5.267 4.527 -0.224 0.000 0.331 59 F C -1.488 174.051 175.800 -0.435 0.000 1.085 59 F CA -1.463 56.353 58.000 -0.306 0.000 1.028 59 F CB 0.810 39.699 39.000 -0.185 0.000 1.177 59 F HN 0.154 nan 8.300 nan 0.000 0.487 60 I N 2.355 122.945 120.570 0.033 0.000 2.447 60 I HA 0.436 4.465 4.170 -0.234 0.000 0.287 60 I C -0.829 175.314 176.117 0.043 0.000 1.023 60 I CA -0.570 60.695 61.300 -0.059 0.000 1.083 60 I CB 1.744 39.745 38.000 0.002 0.000 1.245 60 I HN 0.683 nan 8.210 nan 0.000 0.434 61 E N 4.789 124.947 120.200 -0.070 0.000 2.336 61 E HA 0.662 4.872 4.350 -0.234 0.000 0.267 61 E C -1.564 174.863 176.600 -0.288 0.000 0.906 61 E CA -0.737 55.656 56.400 -0.013 0.000 0.781 61 E CB 2.501 32.252 29.700 0.084 0.000 1.261 61 E HN 0.270 nan 8.360 nan 0.000 0.436 62 F N 1.799 121.785 119.950 0.060 0.000 2.445 62 F HA 0.380 4.768 4.527 -0.233 0.000 0.348 62 F C -0.083 175.752 175.800 0.059 0.000 1.125 62 F CA -0.755 57.278 58.000 0.056 0.000 0.983 62 F CB 1.384 40.413 39.000 0.049 0.000 1.198 62 F HN 0.196 nan 8.300 nan 0.000 0.436 63 N N 3.130 121.939 118.700 0.181 0.000 2.581 63 N HA 0.162 4.761 4.740 -0.234 0.000 0.279 63 N C 0.711 176.311 175.510 0.151 0.000 1.124 63 N CA -0.539 52.595 53.050 0.139 0.000 0.833 63 N CB 1.180 39.724 38.487 0.095 0.000 1.338 63 N HN 0.735 nan 8.380 nan 0.000 0.533 64 R N 2.230 122.824 120.500 0.156 0.000 2.148 64 R HA -0.014 4.186 4.340 -0.234 0.000 0.227 64 R C 0.422 176.826 176.300 0.175 0.000 1.103 64 R CA 0.832 57.038 56.100 0.178 0.000 0.983 64 R CB -0.233 30.156 30.300 0.150 0.000 0.874 64 R HN 0.402 nan 8.270 nan 0.000 0.451 65 N N 1.870 120.617 118.700 0.078 0.000 2.819 65 N HA -0.039 4.560 4.740 -0.234 0.000 0.284 65 N C 0.611 176.085 175.510 -0.060 0.000 1.196 65 N CA -0.423 52.599 53.050 -0.046 0.000 1.114 65 N CB 0.257 38.705 38.487 -0.065 0.000 1.437 65 N HN 0.500 nan 8.380 nan 0.000 0.518 66 W N 2.949 124.250 121.300 0.001 0.000 2.465 66 W HA -0.055 4.465 4.660 -0.234 0.000 0.268 66 W C 1.149 177.655 176.519 -0.021 0.000 1.242 66 W CA -0.095 57.240 57.345 -0.017 0.000 1.248 66 W CB -0.505 28.934 29.460 -0.035 0.000 1.118 66 W HN 0.410 nan 8.180 nan 0.000 0.587 67 R N 1.256 121.166 120.500 -0.984 0.000 2.070 67 R HA -0.157 4.043 4.340 -0.234 0.000 0.233 67 R C 2.483 178.604 176.300 -0.298 0.000 1.137 67 R CA 2.092 57.697 56.100 -0.824 0.000 0.945 67 R CB -0.463 29.305 30.300 -0.887 0.000 0.845 67 R HN 0.089 nan 8.270 nan 0.000 0.430 68 K N 0.427 120.689 120.400 -0.230 0.000 2.026 68 K HA -0.133 4.047 4.320 -0.234 0.000 0.208 68 K C 1.980 178.566 176.600 -0.023 0.000 1.048 68 K CA 1.520 57.746 56.287 -0.102 0.000 0.929 68 K CB -0.080 32.372 32.500 -0.081 0.000 0.713 68 K HN 0.003 nan 8.250 nan 0.000 0.439 69 V N 1.639 121.557 119.914 0.007 0.000 2.278 69 V HA -0.339 3.641 4.120 -0.234 0.000 0.251 69 V C 2.427 178.584 176.094 0.105 0.000 1.062 69 V CA 2.157 64.500 62.300 0.072 0.000 1.038 69 V CB -0.357 31.524 31.823 0.096 0.000 0.646 69 V HN 0.428 nan 8.190 nan 0.000 0.447 70 M N -0.951 118.706 119.600 0.095 0.000 2.156 70 M HA -0.145 4.195 4.480 -0.234 0.000 0.264 70 M C 2.227 178.596 176.300 0.116 0.000 1.067 70 M CA 1.708 57.075 55.300 0.111 0.000 1.131 70 M CB -0.424 32.259 32.600 0.137 0.000 1.368 70 M HN 0.236 nan 8.290 nan 0.000 0.416 71 K N 0.012 120.445 120.400 0.055 0.000 2.283 71 K HA -0.122 4.058 4.320 -0.234 0.000 0.202 71 K C 1.585 178.216 176.600 0.051 0.000 1.048 71 K CA 0.947 57.256 56.287 0.038 0.000 0.948 71 K CB -0.056 32.436 32.500 -0.013 0.000 0.742 71 K HN 0.427 nan 8.250 nan 0.000 0.458 72 E N -0.007 120.234 120.200 0.069 0.000 2.318 72 E HA -0.001 4.209 4.350 -0.234 0.000 0.193 72 E C -0.180 176.476 176.600 0.093 0.000 0.998 72 E CA -0.212 56.223 56.400 0.059 0.000 0.859 72 E CB 0.205 29.932 29.700 0.045 0.000 0.812 72 E HN 0.087 nan 8.360 nan 0.000 0.492 73 F N 0.880 120.833 119.950 0.005 0.000 2.504 73 F HA -0.032 4.354 4.527 -0.235 0.000 0.369 73 F C 1.488 177.290 175.800 0.003 0.000 1.082 73 F CA 0.574 58.581 58.000 0.012 0.000 1.216 73 F CB 1.330 40.346 39.000 0.027 0.000 1.108 73 F HN -0.259 nan 8.300 nan 0.000 0.554 74 T N 3.557 117.790 114.554 -0.534 0.000 3.057 74 T HA 0.232 4.441 4.350 -0.234 0.000 0.254 74 T C 1.262 175.754 174.700 -0.347 0.000 1.094 74 T CA 0.762 62.658 62.100 -0.339 0.000 1.088 74 T CB -0.646 68.061 68.868 -0.268 0.000 0.934 74 T HN 0.731 nan 8.240 nan 0.000 0.497 75 G N 1.059 109.406 108.800 -0.755 0.000 2.711 75 G HA2 0.382 4.202 3.960 -0.234 0.000 0.186 75 G HA3 0.382 4.202 3.960 -0.234 0.000 0.186 75 G C -0.609 174.398 174.900 0.177 0.000 1.635 75 G CA -0.054 44.941 45.100 -0.175 0.000 1.065 75 G HN 0.324 nan 8.290 nan 0.000 0.545 76 V N 0.592 120.594 119.914 0.146 0.000 2.370 76 V HA 0.337 4.317 4.120 -0.234 0.000 0.283 76 V C -0.494 175.584 176.094 -0.027 0.000 1.023 76 V CA -0.593 61.644 62.300 -0.105 0.000 0.857 76 V CB 1.282 32.676 31.823 -0.715 0.000 0.985 76 V HN 0.493 nan 8.190 nan 0.000 0.443 77 K N 3.942 124.376 120.400 0.057 0.000 2.264 77 K HA 0.554 4.734 4.320 -0.234 0.000 0.277 77 K C -0.865 175.798 176.600 0.106 0.000 1.067 77 K CA -0.294 56.003 56.287 0.016 0.000 0.900 77 K CB 1.555 34.072 32.500 0.028 0.000 1.124 77 K HN 0.474 nan 8.250 nan 0.000 0.469 78 V N 3.798 123.776 119.914 0.107 0.000 2.293 78 V HA 0.088 4.068 4.120 -0.234 0.000 0.275 78 V C -0.220 175.963 176.094 0.148 0.000 1.021 78 V CA -0.795 61.610 62.300 0.175 0.000 0.815 78 V CB 0.389 32.327 31.823 0.190 0.000 1.025 78 V HN 0.788 nan 8.190 nan 0.000 0.448 79 H N 5.737 124.822 119.070 0.025 0.000 2.782 79 H HA 0.325 4.740 4.556 -0.235 0.000 0.285 79 H C -0.836 174.470 175.328 -0.036 0.000 1.093 79 H CA -1.133 54.883 56.048 -0.054 0.000 1.410 79 H CB 0.954 30.644 29.762 -0.120 0.000 1.439 79 H HN 0.387 nan 8.280 nan 0.000 0.469 80 L N 5.301 126.527 121.223 0.005 0.000 2.369 80 L HA 0.142 4.341 4.340 -0.234 0.000 0.279 80 L C 0.463 177.152 176.870 -0.301 0.000 1.108 80 L CA 0.598 55.363 54.840 -0.126 0.000 0.852 80 L CB 0.869 42.893 42.059 -0.059 0.000 1.169 80 L HN 0.703 nan 8.230 nan 0.000 0.452 81 T N 3.520 117.880 114.554 -0.323 0.000 3.041 81 T HA 0.322 4.531 4.350 -0.234 0.000 0.321 81 T C 1.000 175.613 174.700 -0.146 0.000 1.184 81 T CA -0.617 61.330 62.100 -0.256 0.000 1.050 81 T CB 0.786 69.440 68.868 -0.357 0.000 1.159 81 T HN 0.595 nan 8.240 nan 0.000 0.469 82 M N 2.610 122.092 119.600 -0.197 0.000 2.539 82 M HA 0.041 4.380 4.480 -0.234 0.000 0.261 82 M C 0.414 176.542 176.300 -0.286 0.000 1.069 82 M CA 1.478 56.604 55.300 -0.290 0.000 1.081 82 M CB -0.663 31.691 32.600 -0.411 0.000 1.412 82 M HN 0.649 nan 8.290 nan 0.000 0.482 83 Y N 1.465 121.748 120.300 -0.028 0.000 2.510 83 Y HA 0.393 4.803 4.550 -0.234 0.000 0.273 83 Y C 2.049 177.952 175.900 0.004 0.000 1.119 83 Y CA 0.130 58.227 58.100 -0.005 0.000 1.286 83 Y CB -0.565 37.899 38.460 0.007 0.000 1.061 83 Y HN 0.279 nan 8.280 nan 0.000 0.542 84 G N 0.084 108.958 108.800 0.122 0.000 2.553 84 G HA2 0.301 4.120 3.960 -0.234 0.000 0.278 84 G HA3 0.301 4.120 3.960 -0.234 0.000 0.278 84 G C -0.628 174.313 174.900 0.068 0.000 1.349 84 G CA -0.524 44.631 45.100 0.091 0.000 1.037 84 G HN -0.082 nan 8.290 nan 0.000 0.508 85 L N 0.260 121.534 121.223 0.084 0.000 2.439 85 L HA 0.181 4.381 4.340 -0.234 0.000 0.269 85 L C 1.027 177.947 176.870 0.085 0.000 1.179 85 L CA -0.457 54.443 54.840 0.099 0.000 0.828 85 L CB 0.634 42.768 42.059 0.125 0.000 1.106 85 L HN 0.499 nan 8.230 nan 0.000 0.467 86 H N 1.809 120.898 119.070 0.032 0.000 2.964 86 H HA -0.027 4.388 4.556 -0.234 0.000 0.328 86 H C 1.092 176.430 175.328 0.017 0.000 1.030 86 H CA 0.473 56.533 56.048 0.019 0.000 1.445 86 H CB 1.361 31.131 29.762 0.013 0.000 1.449 86 H HN 0.517 nan 8.280 nan 0.000 0.581 87 V N 5.185 125.095 119.914 -0.006 0.000 2.324 87 V HA -0.284 3.696 4.120 -0.234 0.000 0.250 87 V C 1.489 177.674 176.094 0.152 0.000 1.060 87 V CA 2.502 64.835 62.300 0.054 0.000 1.042 87 V CB -0.192 31.614 31.823 -0.028 0.000 0.650 87 V HN 0.759 nan 8.190 nan 0.000 0.450 88 D N 0.179 120.779 120.400 0.333 0.000 2.158 88 D HA -0.162 4.337 4.640 -0.234 0.000 0.197 88 D C 1.779 178.130 176.300 0.086 0.000 0.995 88 D CA 1.732 55.826 54.000 0.156 0.000 0.846 88 D CB -0.387 40.446 40.800 0.055 0.000 0.941 88 D HN 0.563 nan 8.370 nan 0.000 0.456 89 D N -0.498 119.968 120.400 0.111 0.000 2.363 89 D HA -0.054 4.446 4.640 -0.234 0.000 0.220 89 D C 1.769 178.111 176.300 0.069 0.000 0.994 89 D CA 0.368 54.412 54.000 0.074 0.000 0.890 89 D CB 0.676 41.527 40.800 0.085 0.000 0.906 89 D HN 0.290 nan 8.370 nan 0.000 0.530 90 V N -2.611 117.338 119.914 0.058 0.000 3.382 90 V HA 0.185 4.165 4.120 -0.234 0.000 0.296 90 V C 1.713 177.789 176.094 -0.031 0.000 1.529 90 V CA -0.346 61.965 62.300 0.019 0.000 1.048 90 V CB 0.008 31.841 31.823 0.016 0.000 0.878 90 V HN -0.139 nan 8.190 nan 0.000 0.442 91 I N 1.922 122.489 120.570 -0.005 0.000 2.127 91 I HA -0.115 3.915 4.170 -0.234 0.000 0.241 91 I C 2.558 178.663 176.117 -0.020 0.000 1.075 91 I CA 2.097 63.386 61.300 -0.020 0.000 1.334 91 I CB -0.174 37.825 38.000 -0.003 0.000 1.040 91 I HN 0.326 nan 8.210 nan 0.000 0.405 92 E N 0.332 120.530 120.200 -0.003 0.000 2.049 92 E HA -0.329 3.881 4.350 -0.234 0.000 0.198 92 E C 2.133 178.739 176.600 0.009 0.000 1.007 92 E CA 1.773 58.175 56.400 0.003 0.000 0.809 92 E CB -0.664 29.043 29.700 0.012 0.000 0.749 92 E HN 0.660 nan 8.360 nan 0.000 0.450 93 E N 0.621 120.828 120.200 0.011 0.000 2.065 93 E HA -0.204 4.005 4.350 -0.234 0.000 0.201 93 E C 2.343 178.956 176.600 0.021 0.000 1.016 93 E CA 1.199 57.613 56.400 0.023 0.000 0.818 93 E CB -0.141 29.574 29.700 0.024 0.000 0.749 93 E HN 0.173 nan 8.360 nan 0.000 0.453 94 L N 0.277 121.482 121.223 -0.031 0.000 2.131 94 L HA -0.198 4.001 4.340 -0.234 0.000 0.210 94 L C 2.548 179.481 176.870 0.106 0.000 1.092 94 L CA 1.273 56.159 54.840 0.076 0.000 0.759 94 L CB -0.409 41.663 42.059 0.021 0.000 0.903 94 L HN 0.109 nan 8.230 nan 0.000 0.435 95 K N 0.119 120.521 120.400 0.002 0.000 2.103 95 K HA -0.140 4.040 4.320 -0.234 0.000 0.204 95 K C 1.920 178.536 176.600 0.025 0.000 1.052 95 K CA 1.073 57.342 56.287 -0.031 0.000 0.945 95 K CB -0.059 32.419 32.500 -0.037 0.000 0.722 95 K HN 0.405 nan 8.250 nan 0.000 0.443 96 E N 1.270 121.501 120.200 0.053 0.000 2.038 96 E HA -0.207 4.003 4.350 -0.234 0.000 0.195 96 E C 1.912 178.574 176.600 0.104 0.000 1.000 96 E CA 1.402 57.842 56.400 0.065 0.000 0.803 96 E CB -0.031 29.707 29.700 0.063 0.000 0.750 96 E HN 0.245 nan 8.360 nan 0.000 0.448 97 K N 0.739 121.239 120.400 0.166 0.000 2.097 97 K HA -0.073 4.106 4.320 -0.234 0.000 0.205 97 K C 2.274 179.056 176.600 0.303 0.000 1.050 97 K CA 0.634 57.056 56.287 0.224 0.000 0.938 97 K CB -0.129 32.523 32.500 0.252 0.000 0.718 97 K HN 0.118 nan 8.250 nan 0.000 0.442 98 L N 1.454 122.866 121.223 0.315 0.000 2.046 98 L HA -0.204 3.995 4.340 -0.234 0.000 0.208 98 L C 1.905 178.824 176.870 0.082 0.000 1.077 98 L CA 1.804 56.734 54.840 0.149 0.000 0.747 98 L CB -0.172 41.738 42.059 -0.248 0.000 0.896 98 L HN 0.078 nan 8.230 nan 0.000 0.432 99 K N 0.111 120.545 120.400 0.057 0.000 2.148 99 K HA -0.116 4.064 4.320 -0.234 0.000 0.204 99 K C 1.638 178.271 176.600 0.055 0.000 1.050 99 K CA 0.980 57.291 56.287 0.039 0.000 0.942 99 K CB 0.089 32.605 32.500 0.026 0.000 0.724 99 K HN 0.203 nan 8.250 nan 0.000 0.446 100 K N -0.434 120.012 120.400 0.078 0.000 2.546 100 K HA 0.076 4.256 4.320 -0.234 0.000 0.198 100 K C 0.381 177.026 176.600 0.076 0.000 1.028 100 K CA 0.527 56.856 56.287 0.070 0.000 1.150 100 K CB 0.362 32.905 32.500 0.072 0.000 0.876 100 K HN 0.349 nan 8.250 nan 0.000 0.508 101 G N 1.721 110.574 108.800 0.088 0.000 2.143 101 G HA2 -0.284 3.536 3.960 -0.234 0.000 0.248 101 G HA3 -0.284 3.536 3.960 -0.234 0.000 0.248 101 G C -0.334 174.635 174.900 0.114 0.000 0.991 101 G CA -0.030 45.123 45.100 0.088 0.000 0.689 101 G HN 0.427 nan 8.290 nan 0.000 0.522 102 E N 0.813 121.113 120.200 0.167 0.000 2.331 102 E HA 0.305 4.515 4.350 -0.234 0.000 0.272 102 E C -0.358 176.411 176.600 0.281 0.000 1.036 102 E CA -0.613 55.886 56.400 0.166 0.000 0.864 102 E CB 0.719 30.500 29.700 0.135 0.000 1.035 102 E HN 0.273 nan 8.360 nan 0.000 0.408 103 D N 1.645 122.159 120.400 0.190 0.000 2.302 103 D HA 0.202 4.702 4.640 -0.234 0.000 0.248 103 D C -0.695 175.889 176.300 0.474 0.000 1.094 103 D CA 0.349 54.541 54.000 0.319 0.000 0.897 103 D CB 0.562 41.452 40.800 0.151 0.000 1.200 103 D HN 0.160 nan 8.370 nan 0.000 0.429 104 F N 0.971 121.130 119.950 0.349 0.000 2.508 104 F HA 0.404 4.793 4.527 -0.230 0.000 0.325 104 F C 0.364 176.229 175.800 0.109 0.000 1.090 104 F CA -0.860 57.296 58.000 0.261 0.000 0.945 104 F CB 1.757 40.831 39.000 0.124 0.000 1.156 104 F HN 0.010 nan 8.300 nan 0.000 0.463 105 M N 5.393 124.959 119.600 -0.057 0.000 2.142 105 M HA 0.511 4.851 4.480 -0.234 0.000 0.299 105 M C -1.943 174.286 176.300 -0.118 0.000 0.960 105 M CA -0.524 54.543 55.300 -0.388 0.000 0.920 105 M CB 0.732 32.649 32.600 -1.138 0.000 1.541 105 M HN 0.301 nan 8.290 nan 0.000 0.429 106 I N 6.738 127.288 120.570 -0.034 0.000 2.312 106 I HA 0.387 4.417 4.170 -0.234 0.000 0.290 106 I C -0.360 175.739 176.117 -0.029 0.000 1.008 106 I CA -0.537 60.771 61.300 0.014 0.000 1.226 106 I CB 1.064 39.090 38.000 0.042 0.000 1.371 106 I HN 0.767 nan 8.210 nan 0.000 0.468 107 I N 8.273 128.834 120.570 -0.016 0.000 2.404 107 I HA 0.644 4.673 4.170 -0.234 0.000 0.293 107 I C -0.734 175.385 176.117 0.003 0.000 0.992 107 I CA -0.552 60.722 61.300 -0.044 0.000 1.149 107 I CB 1.587 39.520 38.000 -0.112 0.000 1.315 107 I HN 0.372 nan 8.210 nan 0.000 0.446 108 V N 3.934 123.825 119.914 -0.038 0.000 2.914 108 V HA 0.979 4.959 4.120 -0.234 0.000 0.314 108 V C 0.073 176.125 176.094 -0.070 0.000 1.084 108 V CA -0.259 62.026 62.300 -0.025 0.000 0.963 108 V CB 1.022 32.827 31.823 -0.029 0.000 1.025 108 V HN 0.834 nan 8.190 nan 0.000 0.432 109 G N 0.253 109.019 108.800 -0.057 0.000 2.938 109 G HA2 0.792 4.612 3.960 -0.234 0.000 0.258 109 G HA3 0.792 4.612 3.960 -0.234 0.000 0.258 109 G C 0.214 175.085 174.900 -0.048 0.000 1.356 109 G CA -0.244 44.805 45.100 -0.085 0.000 1.052 109 G HN 1.497 nan 8.290 nan 0.000 0.550 110 A N -1.660 121.134 122.820 -0.044 0.000 1.937 110 A HA 0.616 4.796 4.320 -0.234 0.000 0.198 110 A C 0.288 177.860 177.584 -0.021 0.000 1.635 110 A CA 0.617 52.640 52.037 -0.022 0.000 1.111 110 A CB 0.726 19.723 19.000 -0.005 0.000 1.165 110 A HN 0.467 nan 8.150 nan 0.000 0.460 111 E N -0.373 119.811 120.200 -0.025 0.000 2.313 111 E HA 0.474 4.684 4.350 -0.234 0.000 0.280 111 E C -1.150 175.444 176.600 -0.010 0.000 0.898 111 E CA -0.537 55.856 56.400 -0.012 0.000 0.803 111 E CB 1.266 30.958 29.700 -0.014 0.000 1.286 111 E HN 0.261 nan 8.360 nan 0.000 0.401 112 K N 1.642 122.053 120.400 0.017 0.000 5.307 112 K HA -0.142 4.038 4.320 -0.234 0.000 0.461 112 K C -1.394 175.207 176.600 0.002 0.000 1.070 112 K CA 0.365 56.673 56.287 0.034 0.000 1.173 112 K CB -0.750 31.767 32.500 0.029 0.000 1.918 112 K HN 0.263 nan 8.250 nan 0.000 0.321 113 V N 7.377 127.301 119.914 0.016 0.000 2.530 113 V HA 0.325 4.305 4.120 -0.234 0.000 0.282 113 V C -1.290 174.794 176.094 -0.016 0.000 1.048 113 V CA -1.089 61.160 62.300 -0.085 0.000 0.997 113 V CB 0.998 32.739 31.823 -0.137 0.000 0.987 113 V HN 0.826 nan 8.190 nan 0.000 0.477 114 P HA 0.081 nan 4.420 nan 0.000 0.269 114 P C 0.501 177.888 177.300 0.145 0.000 1.209 114 P CA -0.331 62.783 63.100 0.024 0.000 0.776 114 P CB 0.915 32.634 31.700 0.033 0.000 0.876 115 R N 2.090 122.718 120.500 0.213 0.000 2.159 115 R HA -0.207 3.993 4.340 -0.234 0.000 0.237 115 R C 2.071 178.545 176.300 0.290 0.000 1.131 115 R CA 1.970 58.248 56.100 0.297 0.000 0.982 115 R CB -0.460 29.910 30.300 0.116 0.000 0.868 115 R HN 0.569 nan 8.270 nan 0.000 0.453 116 E N -0.190 120.152 120.200 0.237 0.000 2.153 116 E HA -0.167 4.043 4.350 -0.234 0.000 0.194 116 E C 1.793 178.543 176.600 0.250 0.000 0.988 116 E CA 1.353 57.909 56.400 0.260 0.000 0.811 116 E CB -0.016 29.892 29.700 0.346 0.000 0.746 116 E HN 0.320 nan 8.360 nan 0.000 0.466 117 V N -0.318 119.663 119.914 0.111 0.000 2.759 117 V HA -0.198 3.782 4.120 -0.234 0.000 0.256 117 V C 1.543 177.565 176.094 -0.120 0.000 1.080 117 V CA 1.429 63.663 62.300 -0.110 0.000 1.101 117 V CB -0.671 30.765 31.823 -0.644 0.000 0.698 117 V HN 0.321 nan 8.190 nan 0.000 0.477 118 Y N 0.525 120.852 120.300 0.046 0.000 2.220 118 Y HA 0.023 4.434 4.550 -0.232 0.000 0.291 118 Y C 2.784 178.736 175.900 0.086 0.000 1.129 118 Y CA 1.906 60.086 58.100 0.134 0.000 1.161 118 Y CB -0.157 38.362 38.460 0.099 0.000 0.997 118 Y HN 0.247 nan 8.280 nan 0.000 0.522 119 E N -0.039 120.299 120.200 0.229 0.000 2.216 119 E HA -0.071 4.139 4.350 -0.234 0.000 0.192 119 E C 2.114 178.773 176.600 0.099 0.000 0.988 119 E CA 0.607 57.089 56.400 0.136 0.000 0.834 119 E CB -0.129 29.636 29.700 0.109 0.000 0.772 119 E HN 0.465 nan 8.360 nan 0.000 0.479 120 L N 0.383 121.671 121.223 0.108 0.000 2.209 120 L HA 0.079 4.279 4.340 -0.234 0.000 0.207 120 L C 1.236 178.146 176.870 0.066 0.000 1.094 120 L CA 0.074 54.965 54.840 0.085 0.000 0.790 120 L CB -0.206 41.925 42.059 0.119 0.000 0.932 120 L HN -0.092 nan 8.230 nan 0.000 0.447 121 A N 0.071 122.933 122.820 0.070 0.000 2.466 121 A HA -0.025 4.155 4.320 -0.234 0.000 0.238 121 A C 0.585 178.190 177.584 0.035 0.000 1.074 121 A CA -0.082 51.999 52.037 0.073 0.000 0.774 121 A CB 0.190 19.271 19.000 0.136 0.000 1.015 121 A HN 0.179 nan 8.150 nan 0.000 0.498 122 D N -0.779 119.629 120.400 0.014 0.000 2.240 122 D HA 0.098 4.598 4.640 -0.234 0.000 0.206 122 D C -0.634 175.432 176.300 -0.391 0.000 0.963 122 D CA 1.682 55.584 54.000 -0.162 0.000 0.863 122 D CB 0.057 40.804 40.800 -0.089 0.000 0.973 122 D HN 0.571 nan 8.370 nan 0.000 0.501 123 Y N 0.116 120.452 120.300 0.060 0.000 2.433 123 Y HA 0.314 4.724 4.550 -0.233 0.000 0.337 123 Y C -0.158 175.791 175.900 0.081 0.000 1.026 123 Y CA -0.982 57.159 58.100 0.069 0.000 1.037 123 Y CB 1.445 39.944 38.460 0.065 0.000 1.245 123 Y HN -0.320 nan 8.280 nan 0.000 0.443 124 N N 3.083 121.915 118.700 0.220 0.000 2.546 124 N HA 0.389 4.989 4.740 -0.234 0.000 0.238 124 N C -1.330 174.237 175.510 0.095 0.000 0.984 124 N CA -0.188 52.940 53.050 0.130 0.000 0.935 124 N CB 1.894 40.497 38.487 0.193 0.000 1.122 124 N HN 0.260 nan 8.380 nan 0.000 0.510 125 V N 1.014 120.950 119.914 0.038 0.000 2.483 125 V HA 0.684 4.664 4.120 -0.234 0.000 0.295 125 V C 0.176 176.230 176.094 -0.067 0.000 1.035 125 V CA -0.977 61.330 62.300 0.012 0.000 0.896 125 V CB 1.580 33.417 31.823 0.022 0.000 0.986 125 V HN 0.606 nan 8.190 nan 0.000 0.447 126 A N 5.205 127.970 122.820 -0.091 0.000 2.303 126 A HA 0.739 4.918 4.320 -0.234 0.000 0.320 126 A C -0.387 177.044 177.584 -0.255 0.000 1.192 126 A CA -0.506 51.436 52.037 -0.158 0.000 0.821 126 A CB 0.592 19.507 19.000 -0.143 0.000 1.188 126 A HN 0.654 nan 8.150 nan 0.000 0.492 127 I N 3.182 123.645 120.570 -0.178 0.000 2.206 127 I HA 0.335 4.365 4.170 -0.234 0.000 0.292 127 I C 1.076 177.129 176.117 -0.107 0.000 1.156 127 I CA 1.016 62.229 61.300 -0.145 0.000 1.356 127 I CB -1.279 36.720 38.000 -0.003 0.000 1.494 127 I HN 1.016 nan 8.210 nan 0.000 0.601 128 G N 5.185 113.759 108.800 -0.377 0.000 2.716 128 G HA2 -0.212 3.608 3.960 -0.234 0.000 0.686 128 G HA3 -0.212 3.608 3.960 -0.234 0.000 0.686 128 G C 0.084 174.918 174.900 -0.109 0.000 1.337 128 G CA -0.778 44.221 45.100 -0.169 0.000 0.829 128 G HN 0.564 nan 8.290 nan 0.000 0.599 129 N N 1.230 119.907 118.700 -0.038 0.000 2.451 129 N HA 0.098 4.698 4.740 -0.234 0.000 0.264 129 N C 0.050 175.514 175.510 -0.078 0.000 1.167 129 N CA 0.095 53.102 53.050 -0.071 0.000 0.898 129 N CB 0.558 39.028 38.487 -0.027 0.000 1.176 129 N HN 0.469 nan 8.380 nan 0.000 0.507 130 Q N 0.982 120.762 119.800 -0.033 0.000 2.301 130 Q HA 0.460 4.660 4.340 -0.234 0.000 0.267 130 Q C -2.415 173.567 176.000 -0.029 0.000 1.035 130 Q CA -1.729 54.064 55.803 -0.016 0.000 0.856 130 Q CB 2.184 30.945 28.738 0.038 0.000 1.337 130 Q HN 0.127 nan 8.270 nan 0.000 0.450 131 P HA 0.166 nan 4.420 nan 0.000 0.282 131 P C -0.915 176.385 177.300 0.001 0.000 1.274 131 P CA 0.284 63.323 63.100 -0.102 0.000 0.770 131 P CB 0.865 32.512 31.700 -0.088 0.000 0.867 132 H N 0.656 119.685 119.070 -0.068 0.000 5.205 132 H HA 0.602 5.017 4.556 -0.235 0.000 0.189 132 H C -0.698 174.602 175.328 -0.046 0.000 1.304 132 H CA -0.504 55.512 56.048 -0.053 0.000 0.223 132 H CB 0.024 29.753 29.762 -0.056 0.000 1.620 132 H HN 0.337 nan 8.280 nan 0.000 0.316 133 S N -0.057 115.759 115.700 0.194 0.000 2.526 133 S HA 0.176 4.505 4.470 -0.234 0.000 0.293 133 S C 0.566 175.179 174.600 0.023 0.000 1.092 133 S CA -0.357 57.893 58.200 0.082 0.000 0.980 133 S CB 1.457 64.722 63.200 0.108 0.000 1.048 133 S HN 0.701 nan 8.310 nan 0.000 0.483 134 E N 3.266 123.453 120.200 -0.022 0.000 2.268 134 E HA -0.072 4.138 4.350 -0.234 0.000 0.195 134 E C 1.539 178.133 176.600 -0.010 0.000 0.995 134 E CA 1.090 57.470 56.400 -0.032 0.000 0.836 134 E CB -0.483 29.200 29.700 -0.029 0.000 0.763 134 E HN 0.417 nan 8.360 nan 0.000 0.491 135 V N 1.948 121.871 119.914 0.015 0.000 2.323 135 V HA -0.137 3.842 4.120 -0.234 0.000 0.244 135 V C 2.698 178.776 176.094 -0.026 0.000 1.041 135 V CA 1.708 64.014 62.300 0.010 0.000 1.025 135 V CB -0.775 31.082 31.823 0.057 0.000 0.656 135 V HN 0.408 nan 8.190 nan 0.000 0.451 136 A N 0.178 123.011 122.820 0.021 0.000 1.902 136 A HA -0.098 4.082 4.320 -0.234 0.000 0.217 136 A C 2.425 180.005 177.584 -0.006 0.000 1.181 136 A CA 2.073 54.105 52.037 -0.008 0.000 0.623 136 A CB -0.801 18.217 19.000 0.030 0.000 0.818 136 A HN 0.547 nan 8.150 nan 0.000 0.443 137 A N -0.381 122.497 122.820 0.096 0.000 1.877 137 A HA -0.048 4.131 4.320 -0.234 0.000 0.216 137 A C 2.148 179.692 177.584 -0.067 0.000 1.186 137 A CA 1.812 53.879 52.037 0.050 0.000 0.620 137 A CB -0.675 18.312 19.000 -0.022 0.000 0.822 137 A HN 0.769 nan 8.150 nan 0.000 0.443 138 L N -0.163 121.005 121.223 -0.091 0.000 2.017 138 L HA -0.047 4.153 4.340 -0.234 0.000 0.208 138 L C 2.630 179.341 176.870 -0.265 0.000 1.073 138 L CA 2.248 57.013 54.840 -0.126 0.000 0.745 138 L CB -1.100 40.908 42.059 -0.085 0.000 0.894 138 L HN 0.364 nan 8.230 nan 0.000 0.432 139 A N -0.682 121.884 122.820 -0.423 0.000 1.849 139 A HA -0.214 3.965 4.320 -0.234 0.000 0.217 139 A C 2.269 179.425 177.584 -0.714 0.000 1.202 139 A CA 2.723 54.175 52.037 -0.975 0.000 0.629 139 A CB -1.391 17.077 19.000 -0.887 0.000 0.834 139 A HN 0.317 nan 8.150 nan 0.000 0.447 140 V N -0.199 119.483 119.914 -0.387 0.000 2.287 140 V HA -0.268 3.711 4.120 -0.234 0.000 0.248 140 V C 2.544 178.543 176.094 -0.158 0.000 1.053 140 V CA 2.141 64.308 62.300 -0.222 0.000 1.027 140 V CB -0.959 30.780 31.823 -0.141 0.000 0.646 140 V HN 0.609 nan 8.190 nan 0.000 0.447 141 L N -0.415 120.723 121.223 -0.141 0.000 2.012 141 L HA -0.180 4.020 4.340 -0.234 0.000 0.210 141 L C 2.234 179.048 176.870 -0.093 0.000 1.073 141 L CA 1.952 56.735 54.840 -0.094 0.000 0.748 141 L CB -0.534 41.483 42.059 -0.071 0.000 0.891 141 L HN 0.198 nan 8.230 nan 0.000 0.431 142 L N -0.645 120.509 121.223 -0.115 0.000 2.017 142 L HA -0.245 3.954 4.340 -0.234 0.000 0.208 142 L C 2.366 179.237 176.870 0.001 0.000 1.073 142 L CA 1.776 56.585 54.840 -0.052 0.000 0.745 142 L CB -0.787 41.269 42.059 -0.004 0.000 0.894 142 L HN 0.389 nan 8.230 nan 0.000 0.432 143 D N -0.287 120.112 120.400 -0.002 0.000 2.092 143 D HA -0.197 4.303 4.640 -0.234 0.000 0.193 143 D C 2.339 178.650 176.300 0.018 0.000 0.994 143 D CA 1.248 55.301 54.000 0.088 0.000 0.828 143 D CB 0.153 41.006 40.800 0.088 0.000 0.963 143 D HN -0.007 nan 8.370 nan 0.000 0.450 144 R N 0.150 120.636 120.500 -0.023 0.000 2.073 144 R HA -0.083 4.116 4.340 -0.234 0.000 0.234 144 R C 2.252 178.526 176.300 -0.042 0.000 1.134 144 R CA 0.388 56.472 56.100 -0.027 0.000 0.952 144 R CB -1.315 28.966 30.300 -0.032 0.000 0.850 144 R HN 0.339 nan 8.270 nan 0.000 0.433 145 L N 1.059 122.242 121.223 -0.068 0.000 2.131 145 L HA -0.081 4.119 4.340 -0.234 0.000 0.210 145 L C 1.556 178.358 176.870 -0.113 0.000 1.092 145 L CA 1.648 56.417 54.840 -0.119 0.000 0.759 145 L CB -0.300 41.652 42.059 -0.179 0.000 0.903 145 L HN 0.174 nan 8.230 nan 0.000 0.435 146 L N -0.716 120.469 121.223 -0.064 0.000 2.728 146 L HA 0.155 4.354 4.340 -0.234 0.000 0.238 146 L C 0.223 177.078 176.870 -0.026 0.000 1.143 146 L CA -0.116 54.694 54.840 -0.048 0.000 0.937 146 L CB 0.049 42.093 42.059 -0.025 0.000 1.225 146 L HN 0.202 nan 8.230 nan 0.000 0.507 147 E N 0.611 120.799 120.200 -0.020 0.000 2.252 147 E HA -0.274 3.935 4.350 -0.234 0.000 0.218 147 E C 1.187 177.787 176.600 0.000 0.000 1.253 147 E CA 0.280 56.674 56.400 -0.010 0.000 0.705 147 E CB -1.627 28.063 29.700 -0.017 0.000 1.172 147 E HN 0.696 nan 8.360 nan 0.000 0.369 148 G N 0.067 108.878 108.800 0.019 0.000 2.189 148 G HA2 -0.416 3.404 3.960 -0.234 0.000 0.267 148 G HA3 -0.416 3.404 3.960 -0.234 0.000 0.267 148 G C 1.020 175.920 174.900 -0.001 0.000 0.975 148 G CA 0.835 45.949 45.100 0.023 0.000 0.644 148 G HN 0.269 nan 8.290 nan 0.000 0.537 149 K N 0.535 120.930 120.400 -0.009 0.000 2.155 149 K HA 0.035 4.215 4.320 -0.234 0.000 0.203 149 K C 2.688 179.260 176.600 -0.046 0.000 1.052 149 K CA 1.325 57.593 56.287 -0.031 0.000 0.948 149 K CB -0.932 31.547 32.500 -0.034 0.000 0.728 149 K HN 0.475 nan 8.250 nan 0.000 0.448 150 G N 1.646 110.433 108.800 -0.021 0.000 2.469 150 G HA2 -0.223 3.596 3.960 -0.234 0.000 0.219 150 G HA3 -0.223 3.596 3.960 -0.234 0.000 0.219 150 G C 1.426 176.250 174.900 -0.127 0.000 1.150 150 G CA 0.542 45.618 45.100 -0.040 0.000 0.763 150 G HN 0.243 nan 8.290 nan 0.000 0.561 151 L N -0.319 120.818 121.223 -0.143 0.000 2.610 151 L HA 0.138 4.337 4.340 -0.234 0.000 0.232 151 L C 1.974 178.775 176.870 -0.116 0.000 1.149 151 L CA 0.521 55.247 54.840 -0.190 0.000 0.872 151 L CB 0.026 41.974 42.059 -0.185 0.000 0.992 151 L HN 0.241 nan 8.230 nan 0.000 0.447 152 K N -0.212 120.130 120.400 -0.097 0.000 2.374 152 K HA 0.110 4.289 4.320 -0.234 0.000 0.202 152 K C 0.566 177.103 176.600 -0.105 0.000 1.040 152 K CA -0.241 55.999 56.287 -0.078 0.000 1.085 152 K CB 0.638 33.102 32.500 -0.059 0.000 0.873 152 K HN 0.062 nan 8.250 nan 0.000 0.539 153 K N 2.266 122.569 120.400 -0.162 0.000 2.436 153 K HA -0.011 4.169 4.320 -0.234 0.000 0.275 153 K C -0.461 175.934 176.600 -0.342 0.000 0.999 153 K CA 0.470 56.587 56.287 -0.283 0.000 0.980 153 K CB 0.601 32.851 32.500 -0.416 0.000 0.919 153 K HN -0.105 nan 8.250 nan 0.000 0.484 154 E N 3.367 123.366 120.200 -0.335 0.000 2.171 154 E HA 0.229 4.439 4.350 -0.234 0.000 0.271 154 E C -0.805 175.591 176.600 -0.340 0.000 0.916 154 E CA -0.526 55.748 56.400 -0.210 0.000 0.774 154 E CB 0.906 30.560 29.700 -0.077 0.000 1.128 154 E HN 0.356 nan 8.360 nan 0.000 0.403 155 F N 1.249 121.216 119.950 0.028 0.000 2.378 155 F HA 0.312 4.704 4.527 -0.226 0.000 0.325 155 F C 1.148 176.974 175.800 0.042 0.000 1.097 155 F CA -0.510 57.515 58.000 0.042 0.000 1.079 155 F CB 0.903 39.939 39.000 0.059 0.000 1.240 155 F HN -0.018 nan 8.300 nan 0.000 0.519 156 K N 0.366 120.902 120.400 0.226 0.000 2.130 156 K HA 0.497 4.677 4.320 -0.234 0.000 0.268 156 K C 0.438 177.120 176.600 0.137 0.000 0.983 156 K CA -0.193 56.178 56.287 0.140 0.000 0.893 156 K CB 1.264 33.828 32.500 0.106 0.000 1.066 156 K HN 0.875 nan 8.250 nan 0.000 0.450 157 G N 1.178 110.032 108.800 0.090 0.000 2.295 157 G HA2 -0.270 3.549 3.960 -0.234 0.000 0.287 157 G HA3 -0.270 3.549 3.960 -0.234 0.000 0.287 157 G C -0.066 174.869 174.900 0.059 0.000 1.055 157 G CA 0.228 45.367 45.100 0.065 0.000 0.922 157 G HN 0.735 nan 8.290 nan 0.000 0.503 158 A N -0.020 122.838 122.820 0.064 0.000 2.269 158 A HA 0.700 4.880 4.320 -0.234 0.000 0.302 158 A C 1.419 178.977 177.584 -0.044 0.000 1.266 158 A CA -0.027 52.029 52.037 0.031 0.000 0.894 158 A CB 0.540 19.596 19.000 0.095 0.000 1.147 158 A HN 0.207 nan 8.150 nan 0.000 0.537 159 K N 1.525 121.863 120.400 -0.105 0.000 2.148 159 K HA -0.048 4.132 4.320 -0.234 0.000 0.204 159 K C 0.808 177.284 176.600 -0.207 0.000 1.050 159 K CA 1.244 57.446 56.287 -0.141 0.000 0.942 159 K CB -0.274 32.130 32.500 -0.160 0.000 0.724 159 K HN 0.859 nan 8.250 nan 0.000 0.446 160 I N -1.707 118.665 120.570 -0.330 0.000 2.894 160 I HA 0.429 4.458 4.170 -0.234 0.000 0.302 160 I C -1.501 174.417 176.117 -0.332 0.000 1.188 160 I CA -1.092 59.969 61.300 -0.398 0.000 1.014 160 I CB 2.380 39.999 38.000 -0.636 0.000 1.242 160 I HN -0.039 nan 8.210 nan 0.000 0.430 161 K N 5.419 125.726 120.400 -0.156 0.000 2.543 161 K HA 0.576 4.755 4.320 -0.234 0.000 0.255 161 K C -1.561 175.086 176.600 0.078 0.000 0.934 161 K CA -0.815 55.512 56.287 0.066 0.000 0.810 161 K CB 2.921 35.475 32.500 0.090 0.000 1.315 161 K HN 0.674 nan 8.250 nan 0.000 0.433 162 I N 2.956 123.646 120.570 0.201 0.000 2.577 162 I HA 0.325 4.354 4.170 -0.234 0.000 0.300 162 I C -0.570 175.597 176.117 0.084 0.000 0.990 162 I CA -0.598 60.786 61.300 0.140 0.000 1.283 162 I CB 1.815 39.936 38.000 0.201 0.000 1.411 162 I HN 0.639 nan 8.210 nan 0.000 0.515 163 V N 4.893 124.838 119.914 0.052 0.000 2.370 163 V HA 0.555 4.534 4.120 -0.234 0.000 0.283 163 V C -2.570 173.541 176.094 0.029 0.000 1.023 163 V CA -2.151 60.169 62.300 0.033 0.000 0.857 163 V CB 0.559 32.394 31.823 0.020 0.000 0.985 163 V HN 0.632 nan 8.190 nan 0.000 0.443 164 P HA 0.122 nan 4.420 nan 0.000 0.263 164 P C -0.631 176.675 177.300 0.011 0.000 1.175 164 P CA 0.627 63.736 63.100 0.014 0.000 0.761 164 P CB 0.260 31.964 31.700 0.006 0.000 0.794 165 Q N 1.600 121.405 119.800 0.009 0.000 2.356 165 Q HA 0.433 4.632 4.340 -0.234 0.000 0.270 165 Q C 0.796 176.798 176.000 0.003 0.000 1.058 165 Q CA -0.698 55.109 55.803 0.007 0.000 0.802 165 Q CB 2.247 30.991 28.738 0.010 0.000 1.303 165 Q HN 0.391 nan 8.270 nan 0.000 0.444 166 A N 2.403 125.224 122.820 0.002 0.000 1.933 166 A HA -0.086 4.093 4.320 -0.234 0.000 0.218 166 A C 0.951 178.535 177.584 0.001 0.000 1.175 166 A CA 1.458 53.495 52.037 0.000 0.000 0.628 166 A CB 0.209 19.210 19.000 0.000 0.000 0.814 166 A HN 0.544 nan 8.150 nan 0.000 0.444 167 R N -1.589 118.912 120.500 0.002 0.000 2.837 167 R HA 0.443 4.643 4.340 -0.234 0.000 0.245 167 R C -0.351 175.951 176.300 0.004 0.000 1.712 167 R CA 0.482 56.584 56.100 0.002 0.000 1.539 167 R CB 0.177 30.478 30.300 0.001 0.000 1.490 167 R HN 0.677 nan 8.270 nan 0.000 0.667 168 G N 1.485 110.289 108.800 0.006 0.000 2.327 168 G HA2 0.129 3.949 3.960 -0.234 0.000 0.291 168 G HA3 0.129 3.949 3.960 -0.234 0.000 0.291 168 G C -2.003 172.904 174.900 0.012 0.000 1.290 168 G CA -0.947 44.158 45.100 0.008 0.000 0.857 168 G HN 0.133 nan 8.290 nan 0.000 0.520 169 K N 0.134 120.544 120.400 0.016 0.000 2.507 169 K HA 0.725 4.905 4.320 -0.234 0.000 0.252 169 K C -1.203 175.411 176.600 0.024 0.000 0.943 169 K CA -0.954 55.349 56.287 0.025 0.000 0.808 169 K CB 2.975 35.494 32.500 0.031 0.000 1.142 169 K HN 0.604 nan 8.250 nan 0.000 0.426 170 K N 2.312 122.729 120.400 0.028 0.000 2.513 170 K HA 0.458 4.638 4.320 -0.234 0.000 0.251 170 K C -1.528 175.087 176.600 0.025 0.000 0.939 170 K CA -0.711 55.588 56.287 0.020 0.000 0.793 170 K CB 2.033 34.541 32.500 0.013 0.000 1.241 170 K HN 0.513 nan 8.250 nan 0.000 0.431 171 V N 2.846 122.765 119.914 0.008 0.000 3.040 171 V HA 0.571 4.550 4.120 -0.234 0.000 0.312 171 V C -0.741 175.334 176.094 -0.031 0.000 1.115 171 V CA -1.012 61.283 62.300 -0.008 0.000 0.998 171 V CB 1.812 33.612 31.823 -0.039 0.000 1.042 171 V HN 0.600 nan 8.190 nan 0.000 0.433 172 V N -0.342 119.546 119.914 -0.044 0.000 2.555 172 V HA 0.843 4.822 4.120 -0.234 0.000 0.302 172 V C -0.771 175.276 176.094 -0.079 0.000 1.038 172 V CA -0.396 61.877 62.300 -0.046 0.000 0.887 172 V CB 1.663 33.470 31.823 -0.026 0.000 0.991 172 V HN 0.968 nan 8.190 nan 0.000 0.434 173 E N 2.738 122.893 120.200 -0.074 0.000 2.312 173 E HA 0.768 4.977 4.350 -0.234 0.000 0.267 173 E C -0.962 175.600 176.600 -0.064 0.000 0.894 173 E CA -0.795 55.551 56.400 -0.091 0.000 0.773 173 E CB 2.640 32.281 29.700 -0.099 0.000 1.241 173 E HN 0.691 nan 8.360 nan 0.000 0.432 174 V N 0.000 119.875 119.914 -0.065 0.000 2.409 174 V HA 0.000 3.980 4.120 -0.234 0.000 0.244 174 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 174 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556