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 2gt1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLIVKTSS MGDVLHTLPA LTDAQQAIPG IKFDWVVEEG FAQIPSWHAA DATA SEQUENCE VERVIPVAIR RWRKXXXXXX XXXXRKAFRE ALQAKNYDAV IDAQGLVKSA DATA SEQUENCE ALVTRLAHGV KHGMDWQTAR EPLASLFYNR KHHIAKQQHA VERTRELFAK DATA SEQUENCE SLGYSKPQTQ GDYAIAQHFL TNXXXXXGEY AVFLHATTRD DKHWPEEHWR DATA SEQUENCE ELIGLLADSG IRIKLPWGAP HEEERAKRLA EGFAYVEVLP KMSLEGVARV DATA SEQUENCE LAGAKFVVSV DTGLSHLTAA LDRPNITVYG PTDPXXXXXX XXNQMVCRAP DATA SEQUENCE GNELSQLTAN AVKQFIEENA EKAAMI 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 R N 2.967 123.434 120.500 -0.055 0.000 2.480 2 R HA 0.865 5.206 4.340 0.000 0.000 0.306 2 R C -2.179 174.157 176.300 0.061 0.000 0.958 2 R CA -0.407 55.687 56.100 -0.012 0.000 0.861 2 R CB 2.139 32.487 30.300 0.080 0.000 1.171 2 R HN 0.474 nan 8.270 nan 0.000 0.445 3 V N 5.174 125.034 119.914 -0.091 0.000 2.680 3 V HA 0.474 4.594 4.120 0.000 0.000 0.309 3 V C -1.046 174.941 176.094 -0.178 0.000 1.052 3 V CA -1.008 61.222 62.300 -0.116 0.000 0.908 3 V CB 1.780 33.462 31.823 -0.235 0.000 1.001 3 V HN 0.647 nan 8.190 nan 0.000 0.431 4 L N 5.662 126.588 121.223 -0.496 0.000 2.272 4 L HA 0.616 4.956 4.340 0.000 0.000 0.289 4 L C -0.489 176.178 176.870 -0.339 0.000 1.032 4 L CA 0.273 54.717 54.840 -0.661 0.000 0.810 4 L CB 0.827 42.178 42.059 -1.180 0.000 1.205 4 L HN 0.518 nan 8.230 nan 0.000 0.422 5 I N 5.672 126.079 120.570 -0.273 0.000 2.353 5 I HA 0.339 4.509 4.170 0.000 0.000 0.293 5 I C -0.626 175.317 176.117 -0.289 0.000 0.992 5 I CA -0.810 60.243 61.300 -0.413 0.000 1.268 5 I CB 1.685 39.167 38.000 -0.862 0.000 1.387 5 I HN 0.258 nan 8.210 nan 0.000 0.478 6 V N 6.390 126.184 119.914 -0.201 0.000 2.293 6 V HA 0.398 4.518 4.120 0.000 0.000 0.275 6 V C -0.229 175.855 176.094 -0.016 0.000 1.021 6 V CA -0.462 61.816 62.300 -0.036 0.000 0.815 6 V CB 0.936 32.759 31.823 0.000 0.000 1.025 6 V HN 0.615 nan 8.190 nan 0.000 0.448 7 K N 3.020 123.490 120.400 0.117 0.000 2.793 7 K HA 0.287 4.607 4.320 0.000 0.000 0.269 7 K C 0.542 177.358 176.600 0.360 0.000 1.124 7 K CA 0.451 56.854 56.287 0.193 0.000 1.074 7 K CB 1.217 33.808 32.500 0.151 0.000 1.322 7 K HN 0.642 nan 8.250 nan 0.000 0.532 8 T N -1.510 113.164 114.554 0.200 0.000 3.033 8 T HA 0.224 4.574 4.350 0.000 0.000 0.248 8 T C 0.637 175.448 174.700 0.185 0.000 1.040 8 T CA 0.307 62.508 62.100 0.168 0.000 1.133 8 T CB 0.154 69.059 68.868 0.062 0.000 0.895 8 T HN 0.208 nan 8.240 nan 0.000 0.465 9 S N 0.358 116.138 115.700 0.133 0.000 2.607 9 S HA 0.593 5.063 4.470 0.000 0.000 0.303 9 S C -0.766 173.835 174.600 0.001 0.000 1.086 9 S CA 0.148 58.443 58.200 0.158 0.000 0.995 9 S CB 1.086 64.355 63.200 0.113 0.000 1.084 9 S HN 1.028 nan 8.310 nan 0.000 0.507 10 S N 2.812 118.479 115.700 -0.055 0.000 2.881 10 S HA -0.155 4.315 4.470 0.000 0.000 0.852 10 S C 0.555 174.720 174.600 -0.725 0.000 0.877 10 S CA 0.665 58.687 58.200 -0.297 0.000 1.464 10 S CB -1.344 61.741 63.200 -0.192 0.000 1.049 10 S HN 0.927 nan 8.310 nan 0.000 0.322 11 M N 5.642 124.511 119.600 -1.219 0.000 2.202 11 M HA -0.034 4.446 4.480 0.000 0.000 0.262 11 M C 1.948 177.871 176.300 -0.628 0.000 1.063 11 M CA 2.672 57.242 55.300 -1.216 0.000 1.097 11 M CB -1.003 31.071 32.600 -0.876 0.000 1.382 11 M HN 0.894 nan 8.290 nan 0.000 0.413 12 G N 0.305 108.758 108.800 -0.577 0.000 2.421 12 G HA2 -0.244 3.717 3.960 0.000 0.000 0.216 12 G HA3 -0.244 3.717 3.960 0.000 0.000 0.216 12 G C 1.050 175.516 174.900 -0.723 0.000 1.171 12 G CA 1.155 45.762 45.100 -0.822 0.000 0.775 12 G HN 0.462 nan 8.290 nan 0.000 0.543 13 D N 0.229 120.384 120.400 -0.407 0.000 2.123 13 D HA -0.098 4.542 4.640 0.000 0.000 0.196 13 D C 2.771 179.025 176.300 -0.076 0.000 0.992 13 D CA 0.803 54.706 54.000 -0.161 0.000 0.833 13 D CB -0.366 40.380 40.800 -0.091 0.000 0.954 13 D HN 0.191 nan 8.370 nan 0.000 0.455 14 V N 1.272 121.113 119.914 -0.123 0.000 2.261 14 V HA -0.233 3.887 4.120 0.000 0.000 0.246 14 V C 2.742 178.877 176.094 0.067 0.000 1.047 14 V CA 1.202 63.523 62.300 0.036 0.000 1.015 14 V CB -0.524 31.212 31.823 -0.145 0.000 0.642 14 V HN 0.176 nan 8.190 nan 0.000 0.446 15 L N -0.587 120.580 121.223 -0.094 0.000 2.013 15 L HA -0.269 4.071 4.340 0.000 0.000 0.212 15 L C 2.387 179.432 176.870 0.292 0.000 1.073 15 L CA 2.076 56.945 54.840 0.048 0.000 0.753 15 L CB -0.833 41.169 42.059 -0.095 0.000 0.890 15 L HN 0.467 nan 8.230 nan 0.000 0.432 16 H N -1.731 117.477 119.070 0.229 0.000 2.561 16 H HA -0.081 4.476 4.556 0.000 0.000 0.278 16 H C 1.869 177.187 175.328 -0.017 0.000 1.014 16 H CA 0.733 56.886 56.048 0.175 0.000 1.211 16 H CB 0.076 29.924 29.762 0.144 0.000 1.365 16 H HN 0.291 nan 8.280 nan 0.000 0.594 17 T N 0.286 114.905 114.554 0.109 0.000 3.054 17 T HA 0.001 4.351 4.350 0.000 0.000 0.259 17 T C 2.055 176.614 174.700 -0.235 0.000 1.092 17 T CA 0.154 62.193 62.100 -0.103 0.000 1.121 17 T CB 0.108 68.966 68.868 -0.016 0.000 0.912 17 T HN 0.262 nan 8.240 nan 0.000 0.489 18 L N 1.058 122.278 121.223 -0.005 0.000 2.043 18 L HA -0.098 4.243 4.340 0.000 0.000 0.212 18 L C -0.594 176.150 176.870 -0.211 0.000 1.075 18 L CA 1.596 56.418 54.840 -0.030 0.000 0.752 18 L CB -1.701 40.538 42.059 0.301 0.000 0.891 18 L HN 0.166 nan 8.230 nan 0.000 0.432 19 P HA -0.172 nan 4.420 nan 0.000 0.219 19 P C 1.392 178.514 177.300 -0.297 0.000 1.146 19 P CA 1.651 64.569 63.100 -0.303 0.000 0.808 19 P CB 0.006 31.450 31.700 -0.427 0.000 0.779 20 A N -0.966 121.554 122.820 -0.499 0.000 1.898 20 A HA -0.142 4.178 4.320 0.000 0.000 0.216 20 A C 1.943 179.192 177.584 -0.557 0.000 1.181 20 A CA 1.408 53.033 52.037 -0.686 0.000 0.620 20 A CB -1.527 16.564 19.000 -1.515 0.000 0.819 20 A HN 0.092 nan 8.150 nan 0.000 0.442 21 L N -0.323 120.501 121.223 -0.664 0.000 2.093 21 L HA -0.106 4.234 4.340 0.000 0.000 0.208 21 L C 2.667 179.496 176.870 -0.069 0.000 1.085 21 L CA 2.097 56.634 54.840 -0.505 0.000 0.755 21 L CB -0.960 40.515 42.059 -0.973 0.000 0.904 21 L HN 0.318 nan 8.230 nan 0.000 0.435 22 T N -1.128 113.430 114.554 0.008 0.000 2.746 22 T HA -0.169 4.181 4.350 0.000 0.000 0.267 22 T C 1.475 176.214 174.700 0.065 0.000 1.039 22 T CA 1.426 63.639 62.100 0.188 0.000 1.142 22 T CB -0.263 68.714 68.868 0.182 0.000 0.866 22 T HN 0.280 nan 8.240 nan 0.000 0.444 23 D N 1.438 121.838 120.400 -0.001 0.000 2.092 23 D HA -0.043 4.597 4.640 0.000 0.000 0.193 23 D C 2.388 178.597 176.300 -0.151 0.000 0.994 23 D CA 1.428 55.406 54.000 -0.036 0.000 0.828 23 D CB -0.554 40.283 40.800 0.061 0.000 0.963 23 D HN 0.396 nan 8.370 nan 0.000 0.450 24 A N 0.492 123.333 122.820 0.035 0.000 1.933 24 A HA -0.227 4.094 4.320 0.000 0.000 0.218 24 A C 2.121 179.728 177.584 0.038 0.000 1.175 24 A CA 1.729 53.805 52.037 0.065 0.000 0.628 24 A CB -0.661 18.700 19.000 0.602 0.000 0.814 24 A HN 0.259 nan 8.150 nan 0.000 0.444 25 Q N -1.074 118.809 119.800 0.138 0.000 2.167 25 Q HA -0.201 4.140 4.340 0.000 0.000 0.202 25 Q C 2.083 178.094 176.000 0.018 0.000 0.970 25 Q CA 1.385 57.262 55.803 0.125 0.000 0.855 25 Q CB -0.048 28.816 28.738 0.210 0.000 0.911 25 Q HN 0.649 nan 8.270 nan 0.000 0.438 26 Q N -0.541 119.237 119.800 -0.036 0.000 2.083 26 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 26 Q C 1.866 177.792 176.000 -0.123 0.000 0.969 26 Q CA 1.445 57.208 55.803 -0.068 0.000 0.838 26 Q CB -0.302 28.391 28.738 -0.075 0.000 0.900 26 Q HN 0.425 nan 8.270 nan 0.000 0.436 27 A N 0.310 122.977 122.820 -0.256 0.000 2.016 27 A HA 0.087 4.407 4.320 0.000 0.000 0.217 27 A C 1.162 178.658 177.584 -0.147 0.000 1.162 27 A CA 0.424 52.289 52.037 -0.287 0.000 0.662 27 A CB 0.180 18.762 19.000 -0.697 0.000 0.812 27 A HN 0.266 nan 8.150 nan 0.000 0.450 28 I N 0.631 121.136 120.570 -0.108 0.000 2.698 28 I HA 0.234 4.404 4.170 0.000 0.000 0.276 28 I C -2.884 173.221 176.117 -0.019 0.000 1.166 28 I CA -2.051 59.227 61.300 -0.036 0.000 1.101 28 I CB 1.680 39.677 38.000 -0.006 0.000 1.305 28 I HN -0.066 nan 8.210 nan 0.000 0.526 29 P HA 0.066 nan 4.420 nan 0.000 0.265 29 P C 1.092 178.393 177.300 0.000 0.000 1.187 29 P CA 0.860 63.961 63.100 0.001 0.000 0.766 29 P CB 0.684 32.383 31.700 -0.000 0.000 0.820 30 G N 2.516 111.323 108.800 0.011 0.000 2.205 30 G HA2 -0.297 3.664 3.960 0.000 0.000 0.261 30 G HA3 -0.297 3.664 3.960 0.000 0.000 0.261 30 G C 0.291 175.179 174.900 -0.021 0.000 0.980 30 G CA -0.149 44.954 45.100 0.004 0.000 0.632 30 G HN 0.625 nan 8.290 nan 0.000 0.533 31 I N 1.014 121.558 120.570 -0.044 0.000 2.648 31 I HA 0.405 4.575 4.170 0.000 0.000 0.284 31 I C -0.114 175.900 176.117 -0.171 0.000 1.153 31 I CA 0.038 61.247 61.300 -0.151 0.000 1.426 31 I CB 0.314 38.194 38.000 -0.199 0.000 1.381 31 I HN -0.078 nan 8.210 nan 0.000 0.571 32 K N 7.166 127.408 120.400 -0.265 0.000 2.375 32 K HA 0.479 4.799 4.320 0.000 0.000 0.249 32 K C -1.443 174.993 176.600 -0.273 0.000 0.942 32 K CA -0.499 55.714 56.287 -0.123 0.000 0.806 32 K CB 2.066 34.574 32.500 0.013 0.000 1.227 32 K HN 0.362 nan 8.250 nan 0.000 0.430 33 F N 0.675 120.695 119.950 0.116 0.000 2.520 33 F HA 0.319 4.846 4.527 0.000 0.000 0.322 33 F C 0.427 176.312 175.800 0.141 0.000 1.103 33 F CA -0.754 57.302 58.000 0.093 0.000 0.926 33 F CB 1.725 40.765 39.000 0.066 0.000 1.154 33 F HN 0.265 nan 8.300 nan 0.000 0.453 34 D N 0.966 121.543 120.400 0.296 0.000 2.268 34 D HA 0.273 4.913 4.640 0.000 0.000 0.249 34 D C -1.408 175.053 176.300 0.270 0.000 1.008 34 D CA -0.034 54.126 54.000 0.267 0.000 0.939 34 D CB 1.778 42.735 40.800 0.261 0.000 1.170 34 D HN 0.430 nan 8.370 nan 0.000 0.468 35 W N 2.029 123.364 121.300 0.059 0.000 3.042 35 W HA 0.368 5.028 4.660 0.000 0.000 0.337 35 W C -1.811 174.731 176.519 0.039 0.000 1.086 35 W CA -0.771 56.591 57.345 0.029 0.000 1.236 35 W CB 1.012 30.481 29.460 0.016 0.000 1.381 35 W HN -0.018 nan 8.180 nan 0.000 0.472 36 V N 6.895 127.101 119.914 0.487 0.000 2.406 36 V HA 0.528 4.648 4.120 0.000 0.000 0.272 36 V C -0.254 176.063 176.094 0.372 0.000 1.043 36 V CA -0.594 61.919 62.300 0.354 0.000 0.915 36 V CB 0.814 32.815 31.823 0.296 0.000 0.988 36 V HN 0.314 nan 8.190 nan 0.000 0.466 37 V N 4.176 124.179 119.914 0.149 0.000 3.087 37 V HA 0.527 4.648 4.120 0.000 0.000 0.306 37 V C -0.344 175.697 176.094 -0.088 0.000 1.187 37 V CA -0.681 61.642 62.300 0.038 0.000 0.999 37 V CB 2.417 34.124 31.823 -0.193 0.000 1.049 37 V HN 0.866 nan 8.190 nan 0.000 0.431 38 E N 2.656 122.794 120.200 -0.104 0.000 2.442 38 E HA 0.018 4.369 4.350 0.000 0.000 0.262 38 E C 1.191 177.563 176.600 -0.381 0.000 1.004 38 E CA 0.809 57.034 56.400 -0.293 0.000 0.928 38 E CB 1.054 30.547 29.700 -0.345 0.000 0.937 38 E HN 0.864 nan 8.360 nan 0.000 0.446 39 E N 2.287 122.253 120.200 -0.389 0.000 2.130 39 E HA -0.218 4.132 4.350 0.000 0.000 0.196 39 E C 1.638 178.006 176.600 -0.388 0.000 0.998 39 E CA 1.347 57.554 56.400 -0.322 0.000 0.806 39 E CB -0.319 29.219 29.700 -0.270 0.000 0.738 39 E HN 0.613 nan 8.360 nan 0.000 0.459 40 G N 0.104 108.538 108.800 -0.610 0.000 2.498 40 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 40 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 40 G C 0.704 175.220 174.900 -0.638 0.000 1.119 40 G CA 0.618 45.297 45.100 -0.703 0.000 0.766 40 G HN 0.292 nan 8.290 nan 0.000 0.552 41 F N -0.217 119.618 119.950 -0.192 0.000 2.688 41 F HA 0.524 5.051 4.527 0.001 0.000 0.310 41 F C 2.131 177.720 175.800 -0.351 0.000 1.098 41 F CA -1.015 56.833 58.000 -0.252 0.000 1.228 41 F CB -0.214 38.638 39.000 -0.246 0.000 1.042 41 F HN 0.117 nan 8.300 nan 0.000 0.557 42 A N 0.058 122.748 122.820 -0.217 0.000 2.042 42 A HA -0.249 4.071 4.320 0.000 0.000 0.222 42 A C 2.218 179.599 177.584 -0.338 0.000 1.167 42 A CA 1.794 53.673 52.037 -0.264 0.000 0.649 42 A CB -0.508 18.378 19.000 -0.191 0.000 0.809 42 A HN 0.458 nan 8.150 nan 0.000 0.457 43 Q N -0.832 118.758 119.800 -0.351 0.000 2.123 43 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 43 Q C 2.039 177.398 176.000 -1.068 0.000 0.966 43 Q CA 1.155 56.666 55.803 -0.488 0.000 0.845 43 Q CB -0.242 28.331 28.738 -0.275 0.000 0.907 43 Q HN 0.792 nan 8.270 nan 0.000 0.439 44 I N 1.057 120.959 120.570 -1.115 0.000 2.118 44 I HA -0.273 3.897 4.170 0.000 0.000 0.241 44 I C -0.779 174.774 176.117 -0.940 0.000 1.070 44 I CA 1.352 61.837 61.300 -1.359 0.000 1.327 44 I CB -1.481 36.067 38.000 -0.754 0.000 1.034 44 I HN 0.129 nan 8.210 nan 0.000 0.405 45 P HA -0.183 nan 4.420 nan 0.000 0.216 45 P C 1.771 178.902 177.300 -0.282 0.000 1.150 45 P CA 1.958 64.656 63.100 -0.671 0.000 0.843 45 P CB -0.159 30.971 31.700 -0.950 0.000 0.787 46 S N -2.271 113.207 115.700 -0.370 0.000 2.469 46 S HA -0.161 4.309 4.470 0.000 0.000 0.238 46 S C 1.478 176.005 174.600 -0.122 0.000 0.998 46 S CA 0.653 58.734 58.200 -0.198 0.000 0.957 46 S CB -1.334 61.744 63.200 -0.204 0.000 0.764 46 S HN 0.169 nan 8.310 nan 0.000 0.514 47 W N 1.530 122.686 121.300 -0.239 0.000 2.800 47 W HA 0.332 4.993 4.660 0.001 0.000 0.249 47 W C 1.316 177.728 176.519 -0.178 0.000 1.294 47 W CA -0.489 56.601 57.345 -0.425 0.000 1.402 47 W CB -1.087 28.217 29.460 -0.261 0.000 1.126 47 W HN 0.435 nan 8.180 nan 0.000 0.652 48 H N 0.228 119.364 119.070 0.109 0.000 2.527 48 H HA 0.380 4.936 4.556 0.000 0.000 0.321 48 H C 1.135 176.533 175.328 0.116 0.000 1.087 48 H CA 0.564 56.693 56.048 0.136 0.000 1.337 48 H CB 1.870 31.734 29.762 0.171 0.000 1.440 48 H HN -0.043 nan 8.280 nan 0.000 0.490 49 A N 4.225 127.022 122.820 -0.038 0.000 2.070 49 A HA -0.101 4.219 4.320 0.000 0.000 0.220 49 A C 2.097 179.829 177.584 0.247 0.000 1.159 49 A CA 1.461 53.545 52.037 0.079 0.000 0.656 49 A CB -0.407 18.586 19.000 -0.011 0.000 0.800 49 A HN 0.724 nan 8.150 nan 0.000 0.453 50 A N -0.886 122.251 122.820 0.528 0.000 2.238 50 A HA 0.438 4.759 4.320 0.000 0.000 0.208 50 A C 0.687 178.558 177.584 0.479 0.000 1.177 50 A CA 0.243 52.584 52.037 0.506 0.000 0.804 50 A CB -0.191 19.194 19.000 0.641 0.000 0.823 50 A HN 0.225 nan 8.150 nan 0.000 0.482 51 V N 0.364 120.526 119.914 0.413 0.000 2.481 51 V HA 0.232 4.352 4.120 0.000 0.000 0.286 51 V C 0.584 176.821 176.094 0.238 0.000 1.042 51 V CA -0.263 62.246 62.300 0.349 0.000 0.928 51 V CB 1.370 33.385 31.823 0.320 0.000 0.986 51 V HN 0.616 nan 8.190 nan 0.000 0.462 52 E N 2.457 122.794 120.200 0.228 0.000 2.720 52 E HA 0.268 4.618 4.350 0.000 0.000 0.260 52 E C 0.178 176.866 176.600 0.147 0.000 0.967 52 E CA -0.668 55.830 56.400 0.164 0.000 1.055 52 E CB 0.334 30.125 29.700 0.153 0.000 2.411 52 E HN 0.370 nan 8.360 nan 0.000 0.570 53 R N 1.892 122.492 120.500 0.167 0.000 2.216 53 R HA 0.206 4.546 4.340 0.000 0.000 0.332 53 R C -1.302 175.097 176.300 0.166 0.000 1.056 53 R CA -0.089 56.101 56.100 0.150 0.000 0.901 53 R CB 0.475 30.870 30.300 0.158 0.000 1.039 53 R HN -0.055 nan 8.270 nan 0.000 0.456 54 V N 7.210 127.189 119.914 0.110 0.000 2.461 54 V HA 0.310 4.430 4.120 0.000 0.000 0.275 54 V C 0.482 176.640 176.094 0.107 0.000 1.047 54 V CA -0.383 61.967 62.300 0.084 0.000 0.955 54 V CB 1.186 32.987 31.823 -0.037 0.000 0.988 54 V HN 0.668 nan 8.190 nan 0.000 0.471 55 I N 7.636 128.301 120.570 0.158 0.000 2.388 55 I HA 0.329 4.499 4.170 0.000 0.000 0.281 55 I C -2.441 173.789 176.117 0.189 0.000 1.046 55 I CA -1.871 59.555 61.300 0.211 0.000 1.187 55 I CB 1.667 39.835 38.000 0.280 0.000 1.351 55 I HN 0.437 nan 8.210 nan 0.000 0.472 56 P HA 0.169 nan 4.420 nan 0.000 0.275 56 P C -0.634 176.631 177.300 -0.057 0.000 1.227 56 P CA -0.120 62.978 63.100 -0.004 0.000 0.781 56 P CB 1.525 33.205 31.700 -0.033 0.000 0.906 57 V N 1.820 121.557 119.914 -0.295 0.000 3.040 57 V HA 0.817 4.937 4.120 0.000 0.000 0.312 57 V C -1.054 174.498 176.094 -0.903 0.000 1.115 57 V CA -0.892 60.971 62.300 -0.727 0.000 0.998 57 V CB 2.028 33.415 31.823 -0.728 0.000 1.042 57 V HN 0.560 nan 8.190 nan 0.000 0.433 58 A N 4.994 126.809 122.820 -1.676 0.000 3.453 58 A HA 0.434 4.754 4.320 0.000 0.000 0.262 58 A C 0.586 177.318 177.584 -1.418 0.000 1.026 58 A CA -0.270 50.991 52.037 -1.293 0.000 0.938 58 A CB -0.018 18.368 19.000 -1.022 0.000 1.246 58 A HN 0.745 nan 8.150 nan 0.000 0.546 59 I N -0.129 119.890 120.570 -0.918 0.000 2.208 59 I HA -0.268 3.902 4.170 0.000 0.000 0.245 59 I C 2.711 178.683 176.117 -0.241 0.000 1.097 59 I CA 1.665 62.700 61.300 -0.442 0.000 1.363 59 I CB -0.132 37.719 38.000 -0.248 0.000 1.051 59 I HN 0.749 nan 8.210 nan 0.000 0.413 60 R N 1.229 121.578 120.500 -0.252 0.000 2.073 60 R HA -0.195 4.146 4.340 0.000 0.000 0.234 60 R C 2.531 178.760 176.300 -0.119 0.000 1.134 60 R CA 1.530 57.543 56.100 -0.146 0.000 0.952 60 R CB -0.313 29.902 30.300 -0.142 0.000 0.850 60 R HN 0.243 nan 8.270 nan 0.000 0.433 61 R N -0.178 120.203 120.500 -0.198 0.000 2.066 61 R HA -0.141 4.200 4.340 0.000 0.000 0.232 61 R C 2.046 178.380 176.300 0.057 0.000 1.131 61 R CA 1.634 57.671 56.100 -0.105 0.000 0.955 61 R CB -0.324 29.876 30.300 -0.166 0.000 0.851 61 R HN 0.370 nan 8.270 nan 0.000 0.432 62 W N 1.145 122.403 121.300 -0.071 0.000 2.374 62 W HA -0.098 4.562 4.660 0.001 0.000 0.288 62 W C 1.979 178.474 176.519 -0.041 0.000 1.218 62 W CA 0.319 57.629 57.345 -0.058 0.000 1.245 62 W CB -0.758 28.658 29.460 -0.074 0.000 1.126 62 W HN 0.079 nan 8.180 nan 0.000 0.545 63 R N 0.979 121.582 120.500 0.172 0.000 2.185 63 R HA -0.120 4.220 4.340 0.000 0.000 0.247 63 R C 0.917 177.259 176.300 0.070 0.000 1.159 63 R CA 0.993 57.150 56.100 0.096 0.000 0.988 63 R CB -0.808 29.519 30.300 0.044 0.000 0.871 63 R HN 0.262 nan 8.270 nan 0.000 0.458 76 K N 2.099 122.436 120.400 -0.106 0.000 2.032 76 K HA -0.089 4.231 4.320 0.000 0.000 0.218 76 K C 1.726 178.320 176.600 -0.011 0.000 1.054 76 K CA 2.469 58.727 56.287 -0.048 0.000 0.941 76 K CB -0.470 32.000 32.500 -0.051 0.000 0.720 76 K HN 0.283 nan 8.250 nan 0.000 0.449 77 A N -0.513 122.314 122.820 0.011 0.000 2.015 77 A HA -0.061 4.259 4.320 0.000 0.000 0.219 77 A C 2.099 179.750 177.584 0.113 0.000 1.163 77 A CA 1.381 53.449 52.037 0.051 0.000 0.646 77 A CB -0.796 18.241 19.000 0.061 0.000 0.806 77 A HN 0.529 nan 8.150 nan 0.000 0.448 78 F N 0.962 120.914 119.950 0.003 0.000 2.074 78 F HA -0.074 4.453 4.527 0.000 0.000 0.293 78 F C 2.316 178.151 175.800 0.060 0.000 1.116 78 F CA 1.603 59.650 58.000 0.078 0.000 1.212 78 F CB -0.451 38.636 39.000 0.146 0.000 0.998 78 F HN 0.111 nan 8.300 nan 0.000 0.471 79 R N 0.453 120.755 120.500 -0.330 0.000 2.096 79 R HA -0.144 4.196 4.340 0.000 0.000 0.235 79 R C 2.116 178.268 176.300 -0.246 0.000 1.127 79 R CA 1.739 57.592 56.100 -0.413 0.000 0.968 79 R CB -0.743 29.457 30.300 -0.167 0.000 0.861 79 R HN 0.469 nan 8.270 nan 0.000 0.440 80 E N 0.736 120.864 120.200 -0.120 0.000 2.077 80 E HA -0.149 4.201 4.350 0.000 0.000 0.193 80 E C 2.082 178.651 176.600 -0.052 0.000 0.989 80 E CA 1.168 57.532 56.400 -0.060 0.000 0.800 80 E CB -0.065 29.623 29.700 -0.020 0.000 0.746 80 E HN 0.362 nan 8.360 nan 0.000 0.452 81 A N 1.086 123.878 122.820 -0.047 0.000 1.929 81 A HA -0.130 4.191 4.320 0.000 0.000 0.216 81 A C 2.130 179.696 177.584 -0.029 0.000 1.176 81 A CA 0.779 52.816 52.037 -0.001 0.000 0.628 81 A CB -0.422 18.617 19.000 0.065 0.000 0.816 81 A HN 0.211 nan 8.150 nan 0.000 0.444 82 L N -0.246 120.867 121.223 -0.184 0.000 2.083 82 L HA -0.136 4.204 4.340 0.000 0.000 0.209 82 L C 1.974 178.785 176.870 -0.099 0.000 1.083 82 L CA 2.093 56.808 54.840 -0.209 0.000 0.752 82 L CB -0.426 41.281 42.059 -0.588 0.000 0.899 82 L HN 0.497 nan 8.230 nan 0.000 0.433 83 Q N -1.252 118.459 119.800 -0.148 0.000 2.280 83 Q HA 0.240 4.580 4.340 0.000 0.000 0.201 83 Q C 1.797 177.844 176.000 0.077 0.000 0.890 83 Q CA 0.393 56.115 55.803 -0.135 0.000 0.947 83 Q CB 0.197 28.807 28.738 -0.214 0.000 1.081 83 Q HN 0.588 nan 8.270 nan 0.000 0.502 84 A N 0.978 123.815 122.820 0.029 0.000 2.119 84 A HA -0.045 4.276 4.320 0.000 0.000 0.217 84 A C 0.466 178.032 177.584 -0.030 0.000 1.153 84 A CA 0.865 52.912 52.037 0.018 0.000 0.692 84 A CB 0.204 19.210 19.000 0.010 0.000 0.799 84 A HN 0.091 nan 8.150 nan 0.000 0.458 85 K N 0.114 120.454 120.400 -0.101 0.000 2.477 85 K HA 0.380 4.700 4.320 0.000 0.000 0.255 85 K C -1.564 174.815 176.600 -0.369 0.000 0.952 85 K CA -0.928 55.171 56.287 -0.314 0.000 0.826 85 K CB 1.252 33.397 32.500 -0.590 0.000 1.331 85 K HN 0.004 nan 8.250 nan 0.000 0.437 86 N N 2.339 120.859 118.700 -0.300 0.000 2.462 86 N HA 0.191 4.932 4.740 0.000 0.000 0.242 86 N C -1.138 174.247 175.510 -0.208 0.000 1.010 86 N CA -0.195 52.764 53.050 -0.151 0.000 0.939 86 N CB 0.349 38.779 38.487 -0.096 0.000 1.127 86 N HN 0.388 nan 8.380 nan 0.000 0.509 87 Y N 0.439 120.772 120.300 0.054 0.000 2.301 87 Y HA 0.115 4.666 4.550 0.000 0.000 0.328 87 Y C 1.742 177.652 175.900 0.017 0.000 1.242 87 Y CA -0.428 57.686 58.100 0.022 0.000 1.323 87 Y CB 0.977 39.449 38.460 0.021 0.000 1.266 87 Y HN 0.383 nan 8.280 nan 0.000 0.527 88 D N 1.174 121.667 120.400 0.156 0.000 2.317 88 D HA 0.156 4.796 4.640 0.000 0.000 0.211 88 D C 0.034 176.393 176.300 0.099 0.000 0.966 88 D CA 0.858 54.909 54.000 0.085 0.000 0.876 88 D CB 0.316 41.135 40.800 0.033 0.000 0.927 88 D HN 0.490 nan 8.370 nan 0.000 0.519 89 A N -0.006 122.877 122.820 0.106 0.000 2.582 89 A HA 0.454 4.774 4.320 0.000 0.000 0.297 89 A C -1.385 176.208 177.584 0.014 0.000 1.059 89 A CA -0.602 51.485 52.037 0.083 0.000 0.705 89 A CB 1.517 20.479 19.000 -0.063 0.000 1.279 89 A HN -0.106 nan 8.150 nan 0.000 0.404 90 V N 3.097 123.042 119.914 0.053 0.000 2.378 90 V HA 0.430 4.550 4.120 0.000 0.000 0.288 90 V C -0.441 175.604 176.094 -0.081 0.000 1.016 90 V CA -0.118 62.145 62.300 -0.061 0.000 0.840 90 V CB 1.161 32.983 31.823 -0.002 0.000 0.994 90 V HN 0.676 nan 8.190 nan 0.000 0.431 91 I N 4.156 124.586 120.570 -0.233 0.000 2.328 91 I HA 0.327 4.497 4.170 0.000 0.000 0.287 91 I C -0.276 175.687 176.117 -0.256 0.000 1.012 91 I CA -0.274 60.840 61.300 -0.311 0.000 1.195 91 I CB 1.400 39.022 38.000 -0.630 0.000 1.350 91 I HN 0.514 nan 8.210 nan 0.000 0.464 92 D N 6.460 126.723 120.400 -0.228 0.000 2.411 92 D HA 0.292 4.932 4.640 0.000 0.000 0.225 92 D C 0.509 176.720 176.300 -0.148 0.000 1.156 92 D CA -0.192 53.712 54.000 -0.161 0.000 0.874 92 D CB 1.707 42.425 40.800 -0.137 0.000 1.034 92 D HN 0.642 nan 8.370 nan 0.000 0.502 93 A N 3.805 126.577 122.820 -0.079 0.000 2.379 93 A HA 0.041 4.362 4.320 0.000 0.000 0.236 93 A C 1.604 179.188 177.584 0.001 0.000 1.272 93 A CA 0.031 52.054 52.037 -0.023 0.000 0.886 93 A CB 0.161 19.178 19.000 0.029 0.000 0.962 93 A HN 0.551 nan 8.150 nan 0.000 0.504 94 Q N -0.603 119.206 119.800 0.015 0.000 2.084 94 Q HA 0.293 4.633 4.340 0.000 0.000 0.194 94 Q C 1.339 177.367 176.000 0.046 0.000 0.969 94 Q CA 1.638 57.462 55.803 0.035 0.000 0.829 94 Q CB -0.088 28.678 28.738 0.046 0.000 0.904 94 Q HN 0.928 nan 8.270 nan 0.000 0.464 95 G N 0.053 108.913 108.800 0.101 0.000 2.143 95 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 95 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 95 G C -0.376 174.562 174.900 0.063 0.000 0.991 95 G CA 0.470 45.647 45.100 0.128 0.000 0.689 95 G HN 0.263 nan 8.290 nan 0.000 0.522 96 L N -0.193 121.055 121.223 0.042 0.000 2.325 96 L HA 0.437 4.777 4.340 0.000 0.000 0.278 96 L C 1.985 178.834 176.870 -0.034 0.000 1.023 96 L CA -1.238 53.599 54.840 -0.005 0.000 0.811 96 L CB 1.697 43.749 42.059 -0.011 0.000 1.249 96 L HN -0.083 nan 8.230 nan 0.000 0.431 97 V N 2.219 122.102 119.914 -0.051 0.000 2.343 97 V HA -0.284 3.836 4.120 0.000 0.000 0.247 97 V C 2.384 178.376 176.094 -0.171 0.000 1.051 97 V CA 2.325 64.569 62.300 -0.093 0.000 1.036 97 V CB -0.822 30.994 31.823 -0.011 0.000 0.654 97 V HN 0.949 nan 8.190 nan 0.000 0.451 98 K N 1.774 122.116 120.400 -0.097 0.000 2.009 98 K HA -0.189 4.131 4.320 0.000 0.000 0.210 98 K C 2.150 178.687 176.600 -0.105 0.000 1.049 98 K CA 2.128 58.362 56.287 -0.089 0.000 0.929 98 K CB -0.795 31.677 32.500 -0.048 0.000 0.714 98 K HN 0.539 nan 8.250 nan 0.000 0.440 99 S N 0.895 116.549 115.700 -0.077 0.000 2.453 99 S HA 0.063 4.533 4.470 0.000 0.000 0.231 99 S C 2.300 176.855 174.600 -0.074 0.000 1.005 99 S CA 0.457 58.631 58.200 -0.043 0.000 0.949 99 S CB -0.194 63.004 63.200 -0.003 0.000 0.774 99 S HN 0.469 nan 8.310 nan 0.000 0.510 100 A N 1.848 124.562 122.820 -0.178 0.000 1.897 100 A HA 0.468 4.789 4.320 0.000 0.000 0.215 100 A C 2.428 179.637 177.584 -0.624 0.000 1.181 100 A CA 1.301 53.166 52.037 -0.288 0.000 0.620 100 A CB -1.168 17.616 19.000 -0.360 0.000 0.821 100 A HN 0.707 nan 8.150 nan 0.000 0.443 101 A N -0.554 121.773 122.820 -0.822 0.000 1.930 101 A HA 0.207 4.527 4.320 0.000 0.000 0.215 101 A C 1.964 179.426 177.584 -0.203 0.000 1.176 101 A CA 1.089 52.694 52.037 -0.721 0.000 0.632 101 A CB -0.376 18.302 19.000 -0.537 0.000 0.819 101 A HN 0.419 nan 8.150 nan 0.000 0.445 102 L N -0.948 120.214 121.223 -0.102 0.000 2.509 102 L HA 0.046 4.386 4.340 0.000 0.000 0.222 102 L C 1.466 178.440 176.870 0.173 0.000 1.123 102 L CA 0.163 55.040 54.840 0.062 0.000 0.856 102 L CB 0.222 42.330 42.059 0.083 0.000 0.985 102 L HN 0.248 nan 8.230 nan 0.000 0.456 103 V N -2.290 117.689 119.914 0.109 0.000 3.668 103 V HA -0.090 4.031 4.120 0.000 0.000 0.199 103 V C 2.213 178.364 176.094 0.095 0.000 1.241 103 V CA 1.126 63.541 62.300 0.191 0.000 1.308 103 V CB 0.180 32.140 31.823 0.227 0.000 1.411 103 V HN 0.314 nan 8.190 nan 0.000 0.535 104 T N 0.571 115.169 114.554 0.075 0.000 2.803 104 T HA -0.273 4.077 4.350 0.000 0.000 0.269 104 T C 1.906 176.668 174.700 0.103 0.000 1.052 104 T CA 2.228 64.382 62.100 0.090 0.000 1.136 104 T CB -0.316 68.643 68.868 0.151 0.000 0.864 104 T HN 0.349 nan 8.240 nan 0.000 0.467 105 R N -0.353 120.198 120.500 0.086 0.000 2.096 105 R HA -0.022 4.318 4.340 0.000 0.000 0.235 105 R C 2.040 178.390 176.300 0.083 0.000 1.127 105 R CA 1.415 57.596 56.100 0.134 0.000 0.968 105 R CB -0.347 30.035 30.300 0.137 0.000 0.861 105 R HN 0.401 nan 8.270 nan 0.000 0.440 106 L N 0.597 121.840 121.223 0.033 0.000 2.395 106 L HA 0.165 4.505 4.340 0.000 0.000 0.218 106 L C 1.078 177.864 176.870 -0.140 0.000 1.130 106 L CA 0.798 55.615 54.840 -0.039 0.000 0.826 106 L CB -0.558 41.467 42.059 -0.058 0.000 0.941 106 L HN 0.129 nan 8.230 nan 0.000 0.451 107 A N -1.322 121.448 122.820 -0.083 0.000 2.366 107 A HA 0.228 4.548 4.320 0.000 0.000 0.249 107 A C -0.337 177.215 177.584 -0.054 0.000 1.084 107 A CA -0.210 51.769 52.037 -0.097 0.000 0.794 107 A CB -0.102 18.904 19.000 0.011 0.000 1.034 107 A HN 0.226 nan 8.150 nan 0.000 0.491 108 H N 0.174 119.332 119.070 0.146 0.000 2.594 108 H HA 0.573 5.129 4.556 0.000 0.000 0.304 108 H C 0.652 176.077 175.328 0.162 0.000 1.068 108 H CA 0.653 56.768 56.048 0.112 0.000 1.308 108 H CB 0.682 30.476 29.762 0.053 0.000 1.409 108 H HN 1.195 nan 8.280 nan 0.000 0.460 109 G N 1.043 109.987 108.800 0.240 0.000 2.333 109 G HA2 -0.023 3.937 3.960 0.000 0.000 0.330 109 G HA3 -0.023 3.937 3.960 0.000 0.000 0.330 109 G C -1.247 173.736 174.900 0.138 0.000 1.465 109 G CA -1.036 44.177 45.100 0.189 0.000 0.996 109 G HN 0.417 nan 8.290 nan 0.000 0.655 110 V N 1.016 120.999 119.914 0.116 0.000 2.493 110 V HA 0.193 4.314 4.120 0.000 0.000 0.292 110 V C 0.710 176.851 176.094 0.080 0.000 1.016 110 V CA 0.443 62.779 62.300 0.061 0.000 1.097 110 V CB 0.575 32.425 31.823 0.045 0.000 0.947 110 V HN 0.595 nan 8.190 nan 0.000 0.479 111 K N 5.423 125.840 120.400 0.027 0.000 2.234 111 K HA 0.467 4.787 4.320 0.000 0.000 0.277 111 K C -0.369 176.200 176.600 -0.052 0.000 1.038 111 K CA -0.394 55.933 56.287 0.067 0.000 0.888 111 K CB 0.754 33.352 32.500 0.164 0.000 1.091 111 K HN 0.711 nan 8.250 nan 0.000 0.467 112 H N 1.028 120.040 119.070 -0.097 0.000 2.492 112 H HA 0.572 5.129 4.556 0.000 0.000 0.345 112 H C 0.083 175.122 175.328 -0.482 0.000 1.136 112 H CA -0.843 55.123 56.048 -0.138 0.000 1.202 112 H CB 2.190 31.951 29.762 -0.002 0.000 1.524 112 H HN 0.868 nan 8.280 nan 0.000 0.506 113 G N 1.155 109.669 108.800 -0.477 0.000 2.606 113 G HA2 0.339 4.299 3.960 0.000 0.000 0.300 113 G HA3 0.339 4.299 3.960 0.000 0.000 0.300 113 G C -1.006 173.779 174.900 -0.190 0.000 1.360 113 G CA -0.936 43.621 45.100 -0.904 0.000 0.783 113 G HN 0.414 nan 8.290 nan 0.000 0.484 114 M N 1.301 120.905 119.600 0.007 0.000 2.241 114 M HA 0.251 4.732 4.480 0.000 0.000 0.335 114 M C 0.410 176.855 176.300 0.241 0.000 1.122 114 M CA -0.546 54.832 55.300 0.131 0.000 1.164 114 M CB 0.749 33.393 32.600 0.074 0.000 1.459 114 M HN 0.757 nan 8.290 nan 0.000 0.461 115 D N 0.735 121.239 120.400 0.174 0.000 2.414 115 D HA -0.071 4.569 4.640 0.000 0.000 0.259 115 D C 0.786 177.213 176.300 0.212 0.000 1.269 115 D CA -0.387 53.742 54.000 0.214 0.000 1.028 115 D CB 0.213 41.141 40.800 0.213 0.000 1.093 115 D HN 0.720 nan 8.370 nan 0.000 0.545 116 W N 0.009 121.353 121.300 0.073 0.000 2.338 116 W HA -0.242 4.419 4.660 0.000 0.000 0.304 116 W C 1.555 178.103 176.519 0.047 0.000 1.212 116 W CA 1.753 59.128 57.345 0.050 0.000 1.264 116 W CB -0.110 29.371 29.460 0.034 0.000 1.142 116 W HN 0.407 nan 8.180 nan 0.000 0.512 117 Q N -0.980 118.994 119.800 0.289 0.000 2.297 117 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 117 Q C 2.048 178.047 176.000 -0.001 0.000 0.962 117 Q CA 2.580 58.489 55.803 0.178 0.000 0.879 117 Q CB -0.371 28.535 28.738 0.280 0.000 0.947 117 Q HN 0.325 nan 8.270 nan 0.000 0.462 118 T N -4.047 110.467 114.554 -0.066 0.000 2.959 118 T HA 0.488 4.838 4.350 0.000 0.000 0.254 118 T C 0.776 175.428 174.700 -0.080 0.000 1.003 118 T CA 0.012 62.034 62.100 -0.130 0.000 0.950 118 T CB 0.175 68.882 68.868 -0.268 0.000 1.090 118 T HN 0.131 nan 8.240 nan 0.000 0.503 119 A N 1.989 124.779 122.820 -0.050 0.000 2.498 119 A HA 0.434 4.754 4.320 0.000 0.000 0.239 119 A C 1.632 179.170 177.584 -0.075 0.000 1.068 119 A CA -0.353 51.669 52.037 -0.025 0.000 0.766 119 A CB 0.098 19.111 19.000 0.022 0.000 1.003 119 A HN 0.428 nan 8.150 nan 0.000 0.497 120 R N 0.422 120.893 120.500 -0.049 0.000 2.117 120 R HA -0.128 4.212 4.340 0.000 0.000 0.243 120 R C -0.281 175.964 176.300 -0.092 0.000 1.143 120 R CA 1.801 57.864 56.100 -0.061 0.000 0.968 120 R CB 0.030 30.307 30.300 -0.039 0.000 0.863 120 R HN 0.852 nan 8.270 nan 0.000 0.444 121 E N -0.390 119.749 120.200 -0.101 0.000 2.255 121 E HA 0.153 4.503 4.350 0.000 0.000 0.245 121 E C -2.215 174.241 176.600 -0.241 0.000 0.909 121 E CA -1.957 54.354 56.400 -0.148 0.000 0.747 121 E CB 1.981 31.626 29.700 -0.091 0.000 1.215 121 E HN 0.065 nan 8.360 nan 0.000 0.424 122 P HA -0.256 nan 4.420 nan 0.000 0.219 122 P C 1.177 178.042 177.300 -0.726 0.000 1.158 122 P CA 1.317 63.905 63.100 -0.854 0.000 0.895 122 P CB 0.243 30.959 31.700 -1.639 0.000 0.792 123 L N -1.767 119.134 121.223 -0.538 0.000 2.261 123 L HA -0.195 4.145 4.340 0.000 0.000 0.216 123 L C 2.332 179.216 176.870 0.023 0.000 1.114 123 L CA 1.190 55.941 54.840 -0.149 0.000 0.777 123 L CB -0.916 41.131 42.059 -0.019 0.000 0.910 123 L HN -0.010 nan 8.230 nan 0.000 0.440 124 A N -0.052 122.756 122.820 -0.021 0.000 2.019 124 A HA -0.204 4.117 4.320 0.000 0.000 0.219 124 A C 2.502 179.920 177.584 -0.278 0.000 1.164 124 A CA 1.674 53.719 52.037 0.012 0.000 0.644 124 A CB -0.541 18.458 19.000 -0.002 0.000 0.805 124 A HN 0.539 nan 8.150 nan 0.000 0.449 125 S N 0.278 115.866 115.700 -0.187 0.000 2.419 125 S HA -0.108 4.362 4.470 0.000 0.000 0.233 125 S C 1.723 176.184 174.600 -0.232 0.000 1.016 125 S CA 1.344 59.434 58.200 -0.183 0.000 0.974 125 S CB -0.785 62.510 63.200 0.158 0.000 0.786 125 S HN 0.497 nan 8.310 nan 0.000 0.492 126 L N -0.637 120.488 121.223 -0.164 0.000 2.265 126 L HA 0.015 4.355 4.340 0.000 0.000 0.215 126 L C 1.562 178.164 176.870 -0.447 0.000 1.117 126 L CA 1.078 55.752 54.840 -0.276 0.000 0.782 126 L CB -0.641 41.201 42.059 -0.361 0.000 0.914 126 L HN 0.313 nan 8.230 nan 0.000 0.441 127 F N -1.838 117.889 119.950 -0.373 0.000 2.765 127 F HA 0.081 4.608 4.527 0.000 0.000 0.302 127 F C 0.344 176.084 175.800 -0.100 0.000 1.111 127 F CA -0.424 57.424 58.000 -0.254 0.000 1.359 127 F CB -0.176 38.681 39.000 -0.238 0.000 1.097 127 F HN -0.089 nan 8.300 nan 0.000 0.577 128 Y N 0.002 120.382 120.300 0.134 0.000 2.387 128 Y HA 0.333 4.884 4.550 0.000 0.000 0.330 128 Y C 1.140 177.028 175.900 -0.021 0.000 1.133 128 Y CA -2.137 55.996 58.100 0.055 0.000 1.152 128 Y CB 0.250 38.734 38.460 0.041 0.000 1.215 128 Y HN -0.167 nan 8.280 nan 0.000 0.466 129 N N 1.085 119.846 118.700 0.101 0.000 2.336 129 N HA -0.010 4.730 4.740 0.000 0.000 0.177 129 N C -0.101 175.347 175.510 -0.104 0.000 1.018 129 N CA 0.727 53.765 53.050 -0.020 0.000 0.878 129 N CB 0.315 38.768 38.487 -0.057 0.000 0.997 129 N HN 0.423 nan 8.380 nan 0.000 0.433 130 R N 1.655 122.027 120.500 -0.212 0.000 2.337 130 R HA 0.328 4.668 4.340 0.000 0.000 0.319 130 R C -0.692 175.374 176.300 -0.391 0.000 0.954 130 R CA -0.412 55.468 56.100 -0.367 0.000 0.840 130 R CB 1.224 31.162 30.300 -0.602 0.000 1.164 130 R HN -0.042 nan 8.270 nan 0.000 0.472 131 K N 3.176 123.403 120.400 -0.287 0.000 2.240 131 K HA 0.330 4.650 4.320 0.000 0.000 0.271 131 K C -0.290 176.159 176.600 -0.251 0.000 1.018 131 K CA -0.395 55.810 56.287 -0.136 0.000 0.874 131 K CB 1.100 33.637 32.500 0.062 0.000 1.098 131 K HN 0.378 nan 8.250 nan 0.000 0.458 132 H N 1.254 120.382 119.070 0.096 0.000 2.472 132 H HA 0.131 4.687 4.556 0.000 0.000 0.338 132 H C -0.582 174.810 175.328 0.107 0.000 1.133 132 H CA -0.507 55.595 56.048 0.091 0.000 1.216 132 H CB 1.322 31.114 29.762 0.050 0.000 1.497 132 H HN 0.553 nan 8.280 nan 0.000 0.500 133 H N 4.292 123.458 119.070 0.160 0.000 2.782 133 H HA 0.114 4.671 4.556 0.000 0.000 0.285 133 H C -0.765 174.615 175.328 0.086 0.000 1.093 133 H CA -0.400 55.712 56.048 0.107 0.000 1.410 133 H CB 0.170 29.982 29.762 0.083 0.000 1.439 133 H HN 0.362 nan 8.280 nan 0.000 0.469 134 I N 4.959 125.420 120.570 -0.182 0.000 2.405 134 I HA 0.156 4.326 4.170 0.000 0.000 0.280 134 I C 0.705 176.723 176.117 -0.166 0.000 1.027 134 I CA -0.841 60.404 61.300 -0.092 0.000 1.161 134 I CB 0.408 38.381 38.000 -0.045 0.000 1.300 134 I HN 0.594 nan 8.210 nan 0.000 0.463 135 A N 6.662 129.442 122.820 -0.067 0.000 2.591 135 A HA -0.041 4.279 4.320 0.000 0.000 0.244 135 A C 1.452 179.007 177.584 -0.047 0.000 1.031 135 A CA 0.510 52.530 52.037 -0.027 0.000 0.767 135 A CB 0.037 19.067 19.000 0.050 0.000 0.942 135 A HN 0.769 nan 8.150 nan 0.000 0.514 136 K N 1.370 121.738 120.400 -0.052 0.000 2.097 136 K HA -0.128 4.192 4.320 0.000 0.000 0.206 136 K C 1.201 177.781 176.600 -0.035 0.000 1.049 136 K CA 1.381 57.639 56.287 -0.048 0.000 0.933 136 K CB 0.053 32.527 32.500 -0.043 0.000 0.717 136 K HN 0.846 nan 8.250 nan 0.000 0.442 137 Q N 1.973 121.763 119.800 -0.017 0.000 3.027 137 Q HA 0.011 4.351 4.340 0.000 0.000 0.260 137 Q C -1.147 174.848 176.000 -0.009 0.000 1.379 137 Q CA -0.059 55.735 55.803 -0.015 0.000 1.038 137 Q CB 0.013 28.749 28.738 -0.004 0.000 1.578 137 Q HN 0.206 nan 8.270 nan 0.000 0.571 138 Q N 0.206 119.996 119.800 -0.017 0.000 2.534 138 Q HA 0.295 4.635 4.340 0.000 0.000 0.290 138 Q C -1.059 174.939 176.000 -0.004 0.000 0.991 138 Q CA -1.027 54.778 55.803 0.003 0.000 0.783 138 Q CB 1.142 29.883 28.738 0.004 0.000 1.470 138 Q HN 0.364 nan 8.270 nan 0.000 0.406 139 H N 0.287 119.318 119.070 -0.064 0.000 2.771 139 H HA 0.165 4.722 4.556 0.000 0.000 0.364 139 H C 0.741 176.003 175.328 -0.110 0.000 1.133 139 H CA 1.104 57.095 56.048 -0.094 0.000 1.423 139 H CB 1.557 31.251 29.762 -0.114 0.000 1.425 139 H HN 0.902 nan 8.280 nan 0.000 0.606 140 A N 4.706 127.305 122.820 -0.369 0.000 1.927 140 A HA -0.196 4.124 4.320 0.000 0.000 0.220 140 A C 2.697 180.300 177.584 0.031 0.000 1.185 140 A CA 2.056 54.013 52.037 -0.134 0.000 0.639 140 A CB -0.937 17.971 19.000 -0.154 0.000 0.820 140 A HN 0.557 nan 8.150 nan 0.000 0.451 141 V N 0.107 120.131 119.914 0.183 0.000 2.282 141 V HA -0.258 3.862 4.120 0.000 0.000 0.249 141 V C 2.610 178.668 176.094 -0.060 0.000 1.057 141 V CA 2.310 64.610 62.300 0.000 0.000 1.032 141 V CB -0.719 31.030 31.823 -0.124 0.000 0.645 141 V HN 0.541 nan 8.190 nan 0.000 0.447 142 E N -0.098 120.092 120.200 -0.017 0.000 2.106 142 E HA -0.137 4.213 4.350 0.000 0.000 0.192 142 E C 2.394 178.972 176.600 -0.037 0.000 0.984 142 E CA 0.894 57.273 56.400 -0.035 0.000 0.806 142 E CB -0.291 29.403 29.700 -0.010 0.000 0.750 142 E HN 0.573 nan 8.360 nan 0.000 0.458 143 R N 0.033 120.515 120.500 -0.030 0.000 2.081 143 R HA -0.046 4.294 4.340 0.000 0.000 0.235 143 R C 2.350 178.625 176.300 -0.041 0.000 1.131 143 R CA 1.657 57.736 56.100 -0.034 0.000 0.960 143 R CB -0.442 29.834 30.300 -0.038 0.000 0.856 143 R HN 0.102 nan 8.270 nan 0.000 0.436 144 T N 0.692 115.207 114.554 -0.065 0.000 2.821 144 T HA -0.060 4.290 4.350 0.000 0.000 0.267 144 T C 1.781 176.395 174.700 -0.143 0.000 1.046 144 T CA 0.987 63.031 62.100 -0.094 0.000 1.139 144 T CB -0.087 68.672 68.868 -0.180 0.000 0.871 144 T HN 0.266 nan 8.240 nan 0.000 0.454 145 R N 0.903 121.302 120.500 -0.168 0.000 2.081 145 R HA -0.089 4.252 4.340 0.000 0.000 0.235 145 R C 2.569 178.842 176.300 -0.045 0.000 1.131 145 R CA 1.472 57.490 56.100 -0.136 0.000 0.960 145 R CB -0.215 30.023 30.300 -0.103 0.000 0.856 145 R HN 0.526 nan 8.270 nan 0.000 0.436 146 E N 0.774 120.947 120.200 -0.045 0.000 2.077 146 E HA -0.208 4.142 4.350 0.000 0.000 0.193 146 E C 1.928 178.479 176.600 -0.082 0.000 0.989 146 E CA 0.888 57.258 56.400 -0.050 0.000 0.800 146 E CB 0.028 29.710 29.700 -0.030 0.000 0.746 146 E HN 0.126 nan 8.360 nan 0.000 0.452 147 L N 0.108 121.308 121.223 -0.038 0.000 2.046 147 L HA -0.117 4.223 4.340 0.000 0.000 0.208 147 L C 1.969 178.774 176.870 -0.109 0.000 1.077 147 L CA 1.634 56.432 54.840 -0.069 0.000 0.747 147 L CB -0.593 41.478 42.059 0.021 0.000 0.896 147 L HN 0.127 nan 8.230 nan 0.000 0.432 148 F N 0.034 119.824 119.950 -0.268 0.000 2.134 148 F HA -0.119 4.409 4.527 0.000 0.000 0.299 148 F C 2.518 178.025 175.800 -0.489 0.000 1.097 148 F CA 1.104 58.942 58.000 -0.270 0.000 1.264 148 F CB -1.342 37.589 39.000 -0.114 0.000 1.001 148 F HN 0.208 nan 8.300 nan 0.000 0.479 149 A N 0.008 122.586 122.820 -0.404 0.000 1.858 149 A HA -0.221 4.099 4.320 0.000 0.000 0.216 149 A C 2.292 179.473 177.584 -0.672 0.000 1.190 149 A CA 1.842 53.300 52.037 -0.965 0.000 0.617 149 A CB -0.657 18.065 19.000 -0.464 0.000 0.827 149 A HN 0.324 nan 8.150 nan 0.000 0.443 150 K N -0.118 120.009 120.400 -0.454 0.000 2.057 150 K HA -0.069 4.251 4.320 0.000 0.000 0.207 150 K C 2.300 178.592 176.600 -0.512 0.000 1.049 150 K CA 1.525 57.554 56.287 -0.430 0.000 0.931 150 K CB -0.200 32.021 32.500 -0.465 0.000 0.714 150 K HN 0.433 nan 8.250 nan 0.000 0.440 151 S N 1.150 116.449 115.700 -0.668 0.000 2.402 151 S HA 0.001 4.471 4.470 0.000 0.000 0.229 151 S C 1.641 175.950 174.600 -0.485 0.000 1.021 151 S CA 0.851 58.660 58.200 -0.651 0.000 0.974 151 S CB 0.027 62.698 63.200 -0.882 0.000 0.800 151 S HN 0.212 nan 8.310 nan 0.000 0.484 152 L N 0.333 121.320 121.223 -0.393 0.000 2.640 152 L HA 0.324 4.664 4.340 0.000 0.000 0.230 152 L C 1.243 178.066 176.870 -0.078 0.000 1.123 152 L CA 0.131 54.856 54.840 -0.192 0.000 0.900 152 L CB -0.141 41.898 42.059 -0.033 0.000 1.146 152 L HN 0.430 nan 8.230 nan 0.000 0.484 153 G N 0.836 109.543 108.800 -0.155 0.000 2.212 153 G HA2 -0.302 3.659 3.960 0.000 0.000 0.255 153 G HA3 -0.302 3.659 3.960 0.000 0.000 0.255 153 G C -0.302 174.630 174.900 0.053 0.000 1.062 153 G CA 0.341 45.417 45.100 -0.039 0.000 0.815 153 G HN 0.469 nan 8.290 nan 0.000 0.497 154 Y N -1.857 118.441 120.300 -0.003 0.000 2.588 154 Y HA 0.836 5.386 4.550 0.000 0.000 0.343 154 Y C -0.049 175.854 175.900 0.005 0.000 1.065 154 Y CA -1.570 56.533 58.100 0.007 0.000 1.038 154 Y CB 0.902 39.370 38.460 0.014 0.000 1.297 154 Y HN 0.472 nan 8.280 nan 0.000 0.467 155 S N 2.230 118.074 115.700 0.239 0.000 2.548 155 S HA 0.186 4.656 4.470 0.000 0.000 0.277 155 S C -0.252 174.487 174.600 0.233 0.000 1.315 155 S CA -0.793 57.491 58.200 0.140 0.000 1.050 155 S CB 0.245 63.505 63.200 0.099 0.000 0.918 155 S HN 0.738 nan 8.310 nan 0.000 0.497 156 K N 4.617 125.090 120.400 0.121 0.000 2.412 156 K HA 0.190 4.510 4.320 0.000 0.000 0.284 156 K C -2.336 174.327 176.600 0.106 0.000 1.046 156 K CA -1.355 55.016 56.287 0.140 0.000 0.999 156 K CB 0.033 32.563 32.500 0.051 0.000 0.941 156 K HN 0.395 nan 8.250 nan 0.000 0.474 157 P HA -0.027 nan 4.420 nan 0.000 0.266 157 P C 0.035 177.352 177.300 0.029 0.000 1.195 157 P CA -0.093 63.037 63.100 0.050 0.000 0.768 157 P CB 0.619 32.336 31.700 0.028 0.000 0.838 158 Q N 0.315 120.127 119.800 0.020 0.000 2.425 158 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 158 Q C 0.841 176.843 176.000 0.003 0.000 0.933 158 Q CA 0.570 56.380 55.803 0.011 0.000 0.939 158 Q CB -0.367 28.378 28.738 0.012 0.000 1.044 158 Q HN 0.658 nan 8.270 nan 0.000 0.513 159 T N -1.345 113.210 114.554 0.002 0.000 2.748 159 T HA 0.101 4.451 4.350 0.000 0.000 0.304 159 T C 0.551 175.244 174.700 -0.013 0.000 1.041 159 T CA -0.462 61.636 62.100 -0.004 0.000 1.033 159 T CB 1.064 69.931 68.868 -0.002 0.000 0.995 159 T HN -0.061 nan 8.240 nan 0.000 0.536 160 Q N 0.511 120.302 119.800 -0.014 0.000 2.327 160 Q HA 0.334 4.674 4.340 0.000 0.000 0.254 160 Q C 0.835 176.811 176.000 -0.039 0.000 0.952 160 Q CA -0.065 55.722 55.803 -0.026 0.000 0.884 160 Q CB 0.989 29.719 28.738 -0.014 0.000 1.224 160 Q HN 0.987 nan 8.270 nan 0.000 0.422 161 G N 1.839 110.593 108.800 -0.078 0.000 2.414 161 G HA2 -0.023 3.937 3.960 0.000 0.000 0.236 161 G HA3 -0.023 3.937 3.960 0.000 0.000 0.236 161 G C -0.470 174.370 174.900 -0.101 0.000 1.293 161 G CA -0.060 44.959 45.100 -0.134 0.000 0.869 161 G HN 0.543 nan 8.290 nan 0.000 0.556 162 D N 1.259 121.607 120.400 -0.088 0.000 2.469 162 D HA 0.245 4.885 4.640 0.000 0.000 0.251 162 D C 0.550 176.878 176.300 0.046 0.000 1.173 162 D CA -0.773 53.240 54.000 0.023 0.000 0.882 162 D CB 0.701 41.528 40.800 0.045 0.000 1.129 162 D HN 0.350 nan 8.370 nan 0.000 0.549 163 Y N 3.348 123.709 120.300 0.101 0.000 2.256 163 Y HA -0.045 4.505 4.550 0.000 0.000 0.288 163 Y C 2.112 178.137 175.900 0.208 0.000 1.155 163 Y CA 1.278 59.474 58.100 0.160 0.000 1.203 163 Y CB -0.103 38.454 38.460 0.162 0.000 0.980 163 Y HN 0.652 nan 8.280 nan 0.000 0.530 164 A N 0.526 123.513 122.820 0.279 0.000 2.822 164 A HA -0.245 4.075 4.320 0.000 0.000 0.287 164 A C 1.055 178.706 177.584 0.113 0.000 1.479 164 A CA 1.337 53.449 52.037 0.124 0.000 0.779 164 A CB -2.490 16.501 19.000 -0.016 0.000 1.022 164 A HN 0.787 nan 8.150 nan 0.000 0.532 165 I N -4.989 115.721 120.570 0.233 0.000 4.323 165 I HA 0.514 4.684 4.170 0.000 0.000 0.328 165 I C 1.913 178.190 176.117 0.266 0.000 1.310 165 I CA 0.695 62.154 61.300 0.266 0.000 1.186 165 I CB -0.303 37.967 38.000 0.450 0.000 1.130 165 I HN 0.349 nan 8.210 nan 0.000 0.411 166 A N 2.596 125.553 122.820 0.228 0.000 1.908 166 A HA -0.283 4.038 4.320 0.000 0.000 0.218 166 A C 2.321 180.001 177.584 0.160 0.000 1.181 166 A CA 2.552 54.719 52.037 0.216 0.000 0.627 166 A CB -0.780 18.287 19.000 0.112 0.000 0.818 166 A HN 0.707 nan 8.150 nan 0.000 0.445 167 Q N -0.517 119.336 119.800 0.088 0.000 2.112 167 Q HA -0.273 4.068 4.340 0.000 0.000 0.206 167 Q C 1.717 177.701 176.000 -0.026 0.000 0.987 167 Q CA 2.293 58.114 55.803 0.030 0.000 0.858 167 Q CB -1.105 27.643 28.738 0.017 0.000 0.905 167 Q HN 0.821 nan 8.270 nan 0.000 0.420 168 H N -0.527 118.429 119.070 -0.190 0.000 2.489 168 H HA -0.076 4.481 4.556 0.000 0.000 0.295 168 H C 0.520 175.503 175.328 -0.575 0.000 1.082 168 H CA 1.452 57.247 56.048 -0.422 0.000 1.295 168 H CB -0.051 29.327 29.762 -0.640 0.000 1.380 168 H HN 0.353 nan 8.280 nan 0.000 0.548 169 F N -1.677 118.129 119.950 -0.240 0.000 2.717 169 F HA 0.110 4.637 4.527 0.000 0.000 0.297 169 F C 1.838 177.534 175.800 -0.175 0.000 1.113 169 F CA -0.074 57.758 58.000 -0.281 0.000 1.319 169 F CB -0.154 38.698 39.000 -0.247 0.000 1.097 169 F HN 0.139 nan 8.300 nan 0.000 0.595 170 L N 0.249 121.490 121.223 0.030 0.000 1.944 170 L HA -0.225 4.115 4.340 0.000 0.000 0.218 170 L C 2.558 179.418 176.870 -0.017 0.000 1.075 170 L CA 2.439 57.286 54.840 0.011 0.000 0.767 170 L CB -1.406 40.657 42.059 0.007 0.000 0.890 170 L HN 0.211 nan 8.230 nan 0.000 0.434 171 T N 0.582 115.110 114.554 -0.045 0.000 2.802 171 T HA -0.149 4.201 4.350 0.000 0.000 0.269 171 T C 0.817 175.491 174.700 -0.044 0.000 1.062 171 T CA 1.323 63.396 62.100 -0.045 0.000 1.133 171 T CB -0.613 68.220 68.868 -0.058 0.000 0.852 171 T HN 0.746 nan 8.240 nan 0.000 0.485 179 E N 1.509 121.729 120.200 0.033 0.000 2.515 179 E HA 0.371 4.721 4.350 0.000 0.000 0.315 179 E C -0.549 176.128 176.600 0.129 0.000 1.523 179 E CA -0.248 56.170 56.400 0.031 0.000 1.704 179 E CB -0.596 29.136 29.700 0.053 0.000 1.395 179 E HN 0.747 nan 8.360 nan 0.000 0.490 180 Y N -2.446 117.871 120.300 0.029 0.000 2.705 180 Y HA 0.769 5.320 4.550 0.000 0.000 0.332 180 Y C -1.116 174.827 175.900 0.071 0.000 1.221 180 Y CA -1.662 56.458 58.100 0.033 0.000 1.059 180 Y CB 0.705 39.172 38.460 0.013 0.000 1.298 180 Y HN -0.063 nan 8.280 nan 0.000 0.459 181 A N 0.677 123.677 122.820 0.299 0.000 2.384 181 A HA 0.848 5.168 4.320 0.000 0.000 0.312 181 A C -1.802 175.970 177.584 0.313 0.000 1.113 181 A CA -0.920 51.287 52.037 0.283 0.000 0.779 181 A CB 1.676 20.899 19.000 0.372 0.000 1.307 181 A HN 0.768 nan 8.150 nan 0.000 0.436 182 V N 1.360 121.463 119.914 0.316 0.000 2.540 182 V HA 0.493 4.614 4.120 0.000 0.000 0.302 182 V C -1.404 174.977 176.094 0.477 0.000 1.035 182 V CA -0.378 62.092 62.300 0.282 0.000 0.873 182 V CB 1.383 33.331 31.823 0.207 0.000 0.992 182 V HN 0.679 nan 8.190 nan 0.000 0.428 183 F N 5.037 125.041 119.950 0.090 0.000 2.361 183 F HA 0.540 5.067 4.527 0.000 0.000 0.364 183 F C 0.087 175.847 175.800 -0.066 0.000 1.117 183 F CA -1.472 56.557 58.000 0.048 0.000 1.071 183 F CB 1.302 40.281 39.000 -0.035 0.000 1.188 183 F HN 0.214 nan 8.300 nan 0.000 0.464 184 L N 5.304 126.598 121.223 0.118 0.000 2.268 184 L HA 0.239 4.580 4.340 0.000 0.000 0.289 184 L C 0.802 177.650 176.870 -0.037 0.000 1.064 184 L CA -0.251 54.576 54.840 -0.021 0.000 0.824 184 L CB 0.440 42.486 42.059 -0.022 0.000 1.202 184 L HN 0.685 nan 8.230 nan 0.000 0.433 185 H N 1.064 120.017 119.070 -0.194 0.000 2.740 185 H HA 0.424 4.981 4.556 0.000 0.000 0.265 185 H C 0.612 175.989 175.328 0.083 0.000 0.978 185 H CA -0.060 55.920 56.048 -0.113 0.000 1.198 185 H CB 0.327 29.702 29.762 -0.645 0.000 1.467 185 H HN 0.513 nan 8.280 nan 0.000 0.511 186 A N 1.054 123.635 122.820 -0.398 0.000 2.328 186 A HA 0.552 4.873 4.320 0.000 0.000 0.284 186 A C 0.266 177.781 177.584 -0.114 0.000 1.160 186 A CA 0.313 52.262 52.037 -0.147 0.000 0.818 186 A CB 0.592 19.459 19.000 -0.220 0.000 1.087 186 A HN 0.497 nan 8.150 nan 0.000 0.504 187 T N -0.505 113.969 114.554 -0.134 0.000 2.618 187 T HA 0.507 4.858 4.350 0.000 0.000 0.293 187 T C 1.293 175.999 174.700 0.011 0.000 1.093 187 T CA 0.560 62.548 62.100 -0.186 0.000 1.061 187 T CB 0.847 69.494 68.868 -0.368 0.000 1.498 187 T HN 1.023 nan 8.240 nan 0.000 0.494 188 T N -0.723 113.844 114.554 0.021 0.000 3.040 188 T HA 0.402 4.752 4.350 0.000 0.000 0.252 188 T C 0.637 175.430 174.700 0.155 0.000 1.064 188 T CA -0.070 62.097 62.100 0.112 0.000 1.110 188 T CB 0.133 69.046 68.868 0.076 0.000 0.921 188 T HN 0.299 nan 8.240 nan 0.000 0.480 189 R N 1.410 121.994 120.500 0.140 0.000 2.711 189 R HA 0.445 4.785 4.340 0.000 0.000 0.284 189 R C 0.215 176.690 176.300 0.292 0.000 0.968 189 R CA -0.858 55.342 56.100 0.166 0.000 0.924 189 R CB 1.334 31.695 30.300 0.101 0.000 1.162 189 R HN 0.062 nan 8.270 nan 0.000 0.465 190 D N 1.227 121.767 120.400 0.233 0.000 2.116 190 D HA -0.188 4.452 4.640 0.000 0.000 0.193 190 D C 1.028 177.476 176.300 0.247 0.000 0.998 190 D CA 1.766 55.907 54.000 0.234 0.000 0.836 190 D CB 0.099 40.964 40.800 0.108 0.000 0.951 190 D HN 0.620 nan 8.370 nan 0.000 0.449 191 D N 0.684 121.182 120.400 0.163 0.000 2.378 191 D HA -0.138 4.503 4.640 0.000 0.000 0.222 191 D C 1.166 177.543 176.300 0.129 0.000 0.980 191 D CA 0.540 54.620 54.000 0.133 0.000 0.907 191 D CB -0.202 40.653 40.800 0.091 0.000 0.899 191 D HN 0.211 nan 8.370 nan 0.000 0.527 192 K N -0.248 120.228 120.400 0.126 0.000 2.404 192 K HA 0.052 4.372 4.320 0.000 0.000 0.194 192 K C 0.459 177.057 176.600 -0.002 0.000 1.023 192 K CA -0.057 56.245 56.287 0.025 0.000 1.094 192 K CB 0.401 32.876 32.500 -0.042 0.000 0.841 192 K HN 0.342 nan 8.250 nan 0.000 0.523 193 H N -0.620 118.536 119.070 0.144 0.000 2.511 193 H HA 0.040 4.596 4.556 0.000 0.000 0.346 193 H C -0.745 174.767 175.328 0.307 0.000 1.128 193 H CA -0.396 55.792 56.048 0.235 0.000 1.342 193 H CB 0.925 30.819 29.762 0.219 0.000 1.470 193 H HN 0.040 nan 8.280 nan 0.000 0.546 194 W N 4.760 126.217 121.300 0.262 0.000 2.335 194 W HA 0.275 4.935 4.660 0.000 0.000 0.307 194 W C -2.375 174.256 176.519 0.187 0.000 1.117 194 W CA -2.837 54.544 57.345 0.060 0.000 1.228 194 W CB 0.257 29.498 29.460 -0.366 0.000 1.240 194 W HN 0.428 nan 8.180 nan 0.000 0.468 195 P HA -0.163 nan 4.420 nan 0.000 0.263 195 P C 0.728 177.948 177.300 -0.132 0.000 1.168 195 P CA 0.915 63.962 63.100 -0.089 0.000 0.759 195 P CB 0.649 32.157 31.700 -0.320 0.000 0.782 196 E N 2.565 122.774 120.200 0.014 0.000 2.114 196 E HA -0.299 4.051 4.350 0.000 0.000 0.199 196 E C 1.692 178.263 176.600 -0.049 0.000 1.008 196 E CA 1.785 58.224 56.400 0.066 0.000 0.810 196 E CB -0.056 29.654 29.700 0.016 0.000 0.739 196 E HN 0.679 nan 8.360 nan 0.000 0.456 197 E N 0.264 120.347 120.200 -0.194 0.000 2.118 197 E HA -0.245 4.105 4.350 0.000 0.000 0.195 197 E C 1.851 178.306 176.600 -0.240 0.000 0.992 197 E CA 1.304 57.579 56.400 -0.208 0.000 0.804 197 E CB -0.305 29.228 29.700 -0.278 0.000 0.741 197 E HN 0.376 nan 8.360 nan 0.000 0.458 198 H N -0.213 118.577 119.070 -0.466 0.000 2.357 198 H HA -0.051 4.506 4.556 0.000 0.000 0.301 198 H C 1.575 176.327 175.328 -0.959 0.000 1.082 198 H CA 1.280 56.795 56.048 -0.889 0.000 1.342 198 H CB -0.663 28.102 29.762 -1.660 0.000 1.389 198 H HN 0.334 nan 8.280 nan 0.000 0.511 199 W N 1.441 122.339 121.300 -0.670 0.000 2.335 199 W HA -0.117 4.543 4.660 0.000 0.000 0.311 199 W C 2.970 179.458 176.519 -0.053 0.000 1.213 199 W CA 1.073 58.264 57.345 -0.258 0.000 1.274 199 W CB -0.095 29.342 29.460 -0.038 0.000 1.148 199 W HN 0.058 nan 8.180 nan 0.000 0.498 200 R N 0.544 121.161 120.500 0.194 0.000 2.081 200 R HA -0.217 4.123 4.340 0.000 0.000 0.235 200 R C 2.038 178.433 176.300 0.160 0.000 1.131 200 R CA 1.970 58.191 56.100 0.201 0.000 0.960 200 R CB -0.312 30.090 30.300 0.170 0.000 0.856 200 R HN 0.059 nan 8.270 nan 0.000 0.436 201 E N 0.435 120.687 120.200 0.086 0.000 2.106 201 E HA -0.171 4.179 4.350 0.000 0.000 0.192 201 E C 1.761 178.420 176.600 0.098 0.000 0.984 201 E CA 0.833 57.285 56.400 0.086 0.000 0.806 201 E CB -0.249 29.484 29.700 0.055 0.000 0.750 201 E HN 0.251 nan 8.360 nan 0.000 0.458 202 L N 0.447 121.743 121.223 0.123 0.000 2.017 202 L HA -0.063 4.277 4.340 0.000 0.000 0.208 202 L C 2.143 179.172 176.870 0.265 0.000 1.073 202 L CA 1.680 56.657 54.840 0.229 0.000 0.745 202 L CB -0.536 41.727 42.059 0.342 0.000 0.894 202 L HN 0.276 nan 8.230 nan 0.000 0.432 203 I N -0.465 120.266 120.570 0.269 0.000 2.163 203 I HA -0.262 3.909 4.170 0.000 0.000 0.243 203 I C 2.480 178.489 176.117 -0.180 0.000 1.085 203 I CA 1.457 62.802 61.300 0.075 0.000 1.347 203 I CB -1.198 36.708 38.000 -0.157 0.000 1.044 203 I HN 0.436 nan 8.210 nan 0.000 0.408 204 G N 0.915 109.568 108.800 -0.245 0.000 2.422 204 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 204 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 204 G C 1.706 176.621 174.900 0.025 0.000 1.146 204 G CA 0.398 45.430 45.100 -0.113 0.000 0.769 204 G HN 0.288 nan 8.290 nan 0.000 0.547 205 L N -0.231 121.024 121.223 0.054 0.000 2.265 205 L HA 0.081 4.421 4.340 0.000 0.000 0.215 205 L C 2.190 179.076 176.870 0.028 0.000 1.117 205 L CA 0.467 55.341 54.840 0.057 0.000 0.782 205 L CB -0.115 41.993 42.059 0.082 0.000 0.914 205 L HN 0.212 nan 8.230 nan 0.000 0.441 206 L N -1.448 119.789 121.223 0.023 0.000 2.640 206 L HA 0.182 4.522 4.340 0.000 0.000 0.230 206 L C 2.453 179.179 176.870 -0.239 0.000 1.123 206 L CA -0.071 54.746 54.840 -0.037 0.000 0.900 206 L CB -0.313 41.784 42.059 0.064 0.000 1.146 206 L HN 0.087 nan 8.230 nan 0.000 0.484 207 A N 1.660 124.330 122.820 -0.249 0.000 1.903 207 A HA -0.280 4.040 4.320 0.000 0.000 0.219 207 A C 1.829 179.132 177.584 -0.468 0.000 1.191 207 A CA 2.429 54.154 52.037 -0.520 0.000 0.638 207 A CB -0.533 18.462 19.000 -0.009 0.000 0.823 207 A HN 0.604 nan 8.150 nan 0.000 0.451 208 D N -0.478 119.794 120.400 -0.214 0.000 2.340 208 D HA -0.021 4.619 4.640 0.000 0.000 0.220 208 D C 1.572 177.784 176.300 -0.147 0.000 1.039 208 D CA 1.060 54.970 54.000 -0.150 0.000 0.866 208 D CB -0.589 40.169 40.800 -0.070 0.000 0.913 208 D HN 0.466 nan 8.370 nan 0.000 0.523 209 S N -0.727 114.864 115.700 -0.182 0.000 2.453 209 S HA 0.178 4.649 4.470 0.000 0.000 0.231 209 S C 2.030 176.553 174.600 -0.127 0.000 1.005 209 S CA 0.643 58.763 58.200 -0.134 0.000 0.949 209 S CB -0.583 62.544 63.200 -0.122 0.000 0.774 209 S HN 0.627 nan 8.310 nan 0.000 0.510 210 G N 0.900 109.595 108.800 -0.174 0.000 2.176 210 G HA2 -0.243 3.718 3.960 0.000 0.000 0.232 210 G HA3 -0.243 3.718 3.960 0.000 0.000 0.232 210 G C 0.083 174.929 174.900 -0.090 0.000 0.986 210 G CA 0.063 45.093 45.100 -0.117 0.000 0.643 210 G HN 0.688 nan 8.290 nan 0.000 0.522 211 I N 0.938 121.439 120.570 -0.115 0.000 2.892 211 I HA 0.444 4.614 4.170 0.000 0.000 0.287 211 I C 0.539 176.679 176.117 0.038 0.000 1.205 211 I CA -0.260 61.020 61.300 -0.034 0.000 1.409 211 I CB 0.345 38.329 38.000 -0.026 0.000 1.367 211 I HN 0.192 nan 8.210 nan 0.000 0.597 212 R N 7.113 127.676 120.500 0.104 0.000 2.494 212 R HA 0.635 4.976 4.340 0.000 0.000 0.305 212 R C -1.241 175.123 176.300 0.106 0.000 0.959 212 R CA -0.649 55.537 56.100 0.144 0.000 0.864 212 R CB 1.834 32.213 30.300 0.132 0.000 1.159 212 R HN 0.535 nan 8.270 nan 0.000 0.446 213 I N 2.374 122.954 120.570 0.017 0.000 2.509 213 I HA 0.382 4.553 4.170 0.000 0.000 0.293 213 I C -0.340 175.693 176.117 -0.139 0.000 1.020 213 I CA -0.834 60.376 61.300 -0.151 0.000 1.088 213 I CB 2.044 39.781 38.000 -0.439 0.000 1.267 213 I HN 0.314 nan 8.210 nan 0.000 0.430 214 K N 6.710 127.049 120.400 -0.102 0.000 2.270 214 K HA 0.674 4.994 4.320 0.000 0.000 0.255 214 K C -1.293 175.293 176.600 -0.023 0.000 0.936 214 K CA -0.720 55.512 56.287 -0.091 0.000 0.809 214 K CB 2.490 34.895 32.500 -0.157 0.000 1.131 214 K HN 0.460 nan 8.250 nan 0.000 0.427 215 L N 5.010 126.237 121.223 0.006 0.000 2.318 215 L HA 0.402 4.742 4.340 0.000 0.000 0.277 215 L C -2.168 174.820 176.870 0.196 0.000 1.008 215 L CA -1.933 52.963 54.840 0.093 0.000 0.846 215 L CB 1.402 43.469 42.059 0.014 0.000 1.220 215 L HN 0.389 nan 8.230 nan 0.000 0.423 216 P HA 0.357 nan 4.420 nan 0.000 0.284 216 P C -1.504 175.987 177.300 0.319 0.000 1.292 216 P CA -0.353 62.861 63.100 0.190 0.000 0.800 216 P CB 1.558 33.276 31.700 0.030 0.000 1.188 217 W N -2.731 118.539 121.300 -0.049 0.000 3.319 217 W HA 0.445 5.105 4.660 0.000 0.000 0.300 217 W C -0.824 175.668 176.519 -0.045 0.000 1.244 217 W CA -0.617 56.686 57.345 -0.070 0.000 1.193 217 W CB 0.305 29.741 29.460 -0.041 0.000 1.359 217 W HN 0.559 nan 8.180 nan 0.000 0.568 218 G N 0.400 109.165 108.800 -0.060 0.000 2.747 218 G HA2 0.485 4.445 3.960 0.000 0.000 0.202 218 G HA3 0.485 4.445 3.960 0.000 0.000 0.202 218 G C -0.245 174.614 174.900 -0.068 0.000 1.090 218 G CA 0.631 45.616 45.100 -0.191 0.000 0.779 218 G HN 0.847 nan 8.290 nan 0.000 0.535 219 A N -0.260 122.682 122.820 0.203 0.000 2.413 219 A HA 0.777 5.097 4.320 0.000 0.000 0.307 219 A C -1.758 176.129 177.584 0.505 0.000 1.087 219 A CA -1.215 51.023 52.037 0.334 0.000 0.750 219 A CB 1.352 20.536 19.000 0.306 0.000 1.296 219 A HN -0.075 nan 8.150 nan 0.000 0.423 220 P HA -0.340 nan 4.420 nan 0.000 0.222 220 P C 1.175 178.550 177.300 0.124 0.000 1.147 220 P CA 2.629 65.891 63.100 0.269 0.000 0.958 220 P CB -0.261 31.579 31.700 0.232 0.000 0.788 221 H N -0.458 118.642 119.070 0.051 0.000 2.457 221 H HA -0.088 4.469 4.556 0.001 0.000 0.297 221 H C 1.466 176.802 175.328 0.013 0.000 1.092 221 H CA 1.701 57.757 56.048 0.013 0.000 1.309 221 H CB -1.170 28.608 29.762 0.026 0.000 1.382 221 H HN 0.290 nan 8.280 nan 0.000 0.535 222 E N 0.934 120.878 120.200 -0.427 0.000 2.112 222 E HA -0.118 4.233 4.350 0.000 0.000 0.190 222 E C 2.261 178.784 176.600 -0.129 0.000 0.979 222 E CA 0.683 56.970 56.400 -0.188 0.000 0.814 222 E CB 0.037 29.667 29.700 -0.117 0.000 0.762 222 E HN 0.666 nan 8.360 nan 0.000 0.460 223 E N 1.185 121.198 120.200 -0.311 0.000 2.147 223 E HA -0.280 4.070 4.350 0.000 0.000 0.199 223 E C 1.613 177.944 176.600 -0.448 0.000 1.005 223 E CA 1.186 57.136 56.400 -0.750 0.000 0.810 223 E CB 0.142 29.027 29.700 -1.358 0.000 0.736 223 E HN 0.155 nan 8.360 nan 0.000 0.460 224 E N 0.180 120.214 120.200 -0.277 0.000 2.152 224 E HA -0.170 4.181 4.350 0.000 0.000 0.192 224 E C 2.074 178.580 176.600 -0.158 0.000 0.983 224 E CA 0.747 57.035 56.400 -0.187 0.000 0.818 224 E CB -0.240 29.395 29.700 -0.109 0.000 0.758 224 E HN 0.305 nan 8.360 nan 0.000 0.467 225 R N 0.862 121.278 120.500 -0.140 0.000 2.062 225 R HA -0.025 4.315 4.340 0.000 0.000 0.229 225 R C 2.263 178.418 176.300 -0.242 0.000 1.128 225 R CA 1.324 57.339 56.100 -0.143 0.000 0.960 225 R CB -0.204 30.048 30.300 -0.080 0.000 0.855 225 R HN 0.105 nan 8.270 nan 0.000 0.432 226 A N 1.426 124.079 122.820 -0.278 0.000 1.883 226 A HA -0.213 4.107 4.320 0.000 0.000 0.217 226 A C 1.998 179.443 177.584 -0.232 0.000 1.186 226 A CA 1.889 53.736 52.037 -0.316 0.000 0.624 226 A CB -0.453 18.425 19.000 -0.203 0.000 0.822 226 A HN 0.400 nan 8.150 nan 0.000 0.444 227 K N -0.674 119.591 120.400 -0.225 0.000 2.063 227 K HA -0.150 4.170 4.320 0.000 0.000 0.208 227 K C 2.315 178.829 176.600 -0.145 0.000 1.048 227 K CA 1.557 57.735 56.287 -0.182 0.000 0.928 227 K CB -0.223 32.164 32.500 -0.189 0.000 0.713 227 K HN 0.410 nan 8.250 nan 0.000 0.442 228 R N 0.750 121.167 120.500 -0.139 0.000 2.081 228 R HA -0.065 4.275 4.340 0.000 0.000 0.235 228 R C 2.403 178.656 176.300 -0.080 0.000 1.131 228 R CA 1.145 57.182 56.100 -0.106 0.000 0.960 228 R CB -0.427 29.817 30.300 -0.093 0.000 0.856 228 R HN 0.183 nan 8.270 nan 0.000 0.436 229 L N 0.029 121.193 121.223 -0.098 0.000 2.056 229 L HA -0.116 4.224 4.340 0.000 0.000 0.207 229 L C 2.567 179.470 176.870 0.055 0.000 1.078 229 L CA 1.224 56.046 54.840 -0.031 0.000 0.749 229 L CB -0.504 41.462 42.059 -0.154 0.000 0.901 229 L HN 0.235 nan 8.230 nan 0.000 0.433 230 A N -0.681 122.119 122.820 -0.035 0.000 2.067 230 A HA -0.122 4.198 4.320 0.000 0.000 0.217 230 A C 1.171 178.718 177.584 -0.062 0.000 1.156 230 A CA -0.020 52.007 52.037 -0.017 0.000 0.683 230 A CB -0.428 18.519 19.000 -0.089 0.000 0.808 230 A HN 0.407 nan 8.150 nan 0.000 0.455 231 E N -0.145 119.982 120.200 -0.121 0.000 2.729 231 E HA 0.194 4.544 4.350 0.000 0.000 0.246 231 E C 1.189 177.543 176.600 -0.410 0.000 0.984 231 E CA 0.669 56.946 56.400 -0.205 0.000 0.951 231 E CB -0.327 29.271 29.700 -0.170 0.000 0.914 231 E HN 0.715 nan 8.360 nan 0.000 0.509 232 G N 4.107 112.682 108.800 -0.376 0.000 2.217 232 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 232 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 232 G C 0.004 174.569 174.900 -0.558 0.000 0.990 232 G CA 0.104 44.903 45.100 -0.502 0.000 0.627 232 G HN 0.529 nan 8.290 nan 0.000 0.522 233 F N 1.057 120.899 119.950 -0.180 0.000 2.332 233 F HA 0.640 5.168 4.527 0.000 0.000 0.368 233 F C 1.465 177.059 175.800 -0.343 0.000 1.110 233 F CA -0.353 57.439 58.000 -0.347 0.000 1.087 233 F CB 1.610 40.182 39.000 -0.713 0.000 1.235 233 F HN 0.108 nan 8.300 nan 0.000 0.470 234 A N 3.280 126.124 122.820 0.039 0.000 2.019 234 A HA -0.207 4.114 4.320 0.000 0.000 0.219 234 A C 1.581 179.205 177.584 0.067 0.000 1.164 234 A CA 1.383 53.453 52.037 0.055 0.000 0.644 234 A CB -1.026 18.044 19.000 0.116 0.000 0.805 234 A HN 0.897 nan 8.150 nan 0.000 0.449 235 Y N -2.279 118.065 120.300 0.073 0.000 2.490 235 Y HA 0.522 5.072 4.550 0.001 0.000 0.281 235 Y C 0.007 175.901 175.900 -0.011 0.000 1.174 235 Y CA -0.547 57.566 58.100 0.021 0.000 1.295 235 Y CB -0.493 37.971 38.460 0.007 0.000 1.062 235 Y HN -0.064 nan 8.280 nan 0.000 0.522 236 V N 3.173 122.906 119.914 -0.301 0.000 2.417 236 V HA 0.269 4.390 4.120 0.000 0.000 0.291 236 V C -0.489 175.525 176.094 -0.134 0.000 1.024 236 V CA -1.085 61.073 62.300 -0.237 0.000 0.861 236 V CB 1.363 33.009 31.823 -0.295 0.000 0.985 236 V HN 0.406 nan 8.190 nan 0.000 0.436 237 E N 4.145 124.282 120.200 -0.105 0.000 2.199 237 E HA 0.687 5.037 4.350 0.000 0.000 0.269 237 E C -1.447 175.119 176.600 -0.057 0.000 0.899 237 E CA -0.866 55.488 56.400 -0.077 0.000 0.772 237 E CB 2.213 31.871 29.700 -0.070 0.000 1.155 237 E HN 0.295 nan 8.360 nan 0.000 0.408 238 V N 4.828 124.718 119.914 -0.040 0.000 2.408 238 V HA 0.146 4.267 4.120 0.000 0.000 0.267 238 V C 0.392 176.539 176.094 0.089 0.000 1.047 238 V CA -0.503 61.796 62.300 -0.000 0.000 0.937 238 V CB 0.265 32.041 31.823 -0.078 0.000 0.999 238 V HN 0.661 nan 8.190 nan 0.000 0.472 239 L N 8.161 129.486 121.223 0.171 0.000 2.473 239 L HA 0.294 4.634 4.340 0.000 0.000 0.268 239 L C -1.672 175.412 176.870 0.356 0.000 1.215 239 L CA -1.279 53.662 54.840 0.169 0.000 0.823 239 L CB 0.317 42.429 42.059 0.088 0.000 1.099 239 L HN 0.443 nan 8.230 nan 0.000 0.483 240 P HA 0.057 nan 4.420 nan 0.000 0.276 240 P C -1.120 176.142 177.300 -0.063 0.000 1.261 240 P CA -0.705 62.516 63.100 0.201 0.000 0.800 240 P CB 0.698 32.441 31.700 0.071 0.000 1.066 241 K N 1.358 121.631 120.400 -0.212 0.000 2.524 241 K HA 0.122 4.443 4.320 0.000 0.000 0.279 241 K C -0.289 176.017 176.600 -0.489 0.000 0.993 241 K CA 0.609 56.377 56.287 -0.865 0.000 1.030 241 K CB -0.055 32.096 32.500 -0.581 0.000 0.891 241 K HN 0.436 nan 8.250 nan 0.000 0.488 242 M N 1.958 121.240 119.600 -0.530 0.000 2.631 242 M HA 0.176 4.656 4.480 0.000 0.000 0.288 242 M C -0.451 175.729 176.300 -0.199 0.000 1.260 242 M CA -0.891 54.245 55.300 -0.273 0.000 0.842 242 M CB 2.425 34.897 32.600 -0.213 0.000 1.743 242 M HN 0.777 nan 8.290 nan 0.000 0.461 243 S N 0.253 115.899 115.700 -0.090 0.000 2.707 243 S HA 0.374 4.844 4.470 0.000 0.000 0.276 243 S C 0.599 175.214 174.600 0.026 0.000 1.179 243 S CA -0.778 57.406 58.200 -0.025 0.000 0.992 243 S CB 0.975 64.191 63.200 0.026 0.000 1.030 243 S HN 0.736 nan 8.310 nan 0.000 0.554 244 L N 0.947 122.221 121.223 0.085 0.000 2.043 244 L HA -0.075 4.266 4.340 0.000 0.000 0.212 244 L C 2.538 179.583 176.870 0.291 0.000 1.075 244 L CA 2.508 57.450 54.840 0.169 0.000 0.752 244 L CB -1.334 40.840 42.059 0.190 0.000 0.891 244 L HN 1.015 nan 8.230 nan 0.000 0.432 245 E N -0.687 119.735 120.200 0.371 0.000 2.038 245 E HA -0.157 4.193 4.350 0.000 0.000 0.195 245 E C 2.150 178.846 176.600 0.161 0.000 1.000 245 E CA 1.730 58.389 56.400 0.432 0.000 0.803 245 E CB -0.943 29.004 29.700 0.412 0.000 0.750 245 E HN 0.473 nan 8.360 nan 0.000 0.448 246 G N 0.375 109.226 108.800 0.085 0.000 2.446 246 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 246 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 246 G C 1.783 176.646 174.900 -0.063 0.000 1.168 246 G CA 1.039 46.139 45.100 0.000 0.000 0.771 246 G HN 0.313 nan 8.290 nan 0.000 0.551 247 V N 1.270 121.145 119.914 -0.065 0.000 2.407 247 V HA 0.008 4.128 4.120 0.000 0.000 0.248 247 V C 3.181 179.180 176.094 -0.159 0.000 1.055 247 V CA 2.331 64.577 62.300 -0.090 0.000 1.049 247 V CB -0.614 31.168 31.823 -0.068 0.000 0.662 247 V HN 0.461 nan 8.190 nan 0.000 0.455 248 A N 0.223 122.909 122.820 -0.224 0.000 1.908 248 A HA -0.295 4.026 4.320 0.000 0.000 0.218 248 A C 2.382 179.479 177.584 -0.811 0.000 1.181 248 A CA 2.230 53.948 52.037 -0.531 0.000 0.627 248 A CB -0.726 17.822 19.000 -0.753 0.000 0.818 248 A HN 0.614 nan 8.150 nan 0.000 0.445 249 R N -0.432 119.674 120.500 -0.657 0.000 2.081 249 R HA -0.106 4.234 4.340 0.000 0.000 0.235 249 R C 1.925 178.091 176.300 -0.224 0.000 1.131 249 R CA 1.872 57.706 56.100 -0.444 0.000 0.960 249 R CB -0.457 29.787 30.300 -0.095 0.000 0.856 249 R HN 0.297 nan 8.270 nan 0.000 0.436 250 V N 1.412 121.246 119.914 -0.134 0.000 2.295 250 V HA -0.255 3.865 4.120 0.000 0.000 0.246 250 V C 2.423 178.554 176.094 0.062 0.000 1.049 250 V CA 1.791 64.095 62.300 0.007 0.000 1.024 250 V CB -0.442 31.370 31.823 -0.019 0.000 0.648 250 V HN 0.344 nan 8.190 nan 0.000 0.447 251 L N 0.200 121.381 121.223 -0.070 0.000 2.042 251 L HA -0.203 4.138 4.340 0.000 0.000 0.210 251 L C 2.709 179.496 176.870 -0.137 0.000 1.076 251 L CA 1.637 56.428 54.840 -0.082 0.000 0.749 251 L CB -0.790 41.183 42.059 -0.143 0.000 0.893 251 L HN 0.377 nan 8.230 nan 0.000 0.432 252 A N -0.044 122.634 122.820 -0.237 0.000 2.024 252 A HA -0.143 4.177 4.320 0.000 0.000 0.220 252 A C 2.226 179.736 177.584 -0.124 0.000 1.164 252 A CA 1.789 53.698 52.037 -0.214 0.000 0.643 252 A CB -0.931 17.884 19.000 -0.309 0.000 0.806 252 A HN 0.481 nan 8.150 nan 0.000 0.451 253 G N -1.373 107.378 108.800 -0.081 0.000 2.939 253 G HA2 0.419 4.379 3.960 0.000 0.000 0.210 253 G HA3 0.419 4.379 3.960 0.000 0.000 0.210 253 G C 0.595 175.251 174.900 -0.408 0.000 1.160 253 G CA 0.573 45.614 45.100 -0.099 0.000 0.770 253 G HN 0.758 nan 8.290 nan 0.000 0.543 254 A N 0.380 122.945 122.820 -0.425 0.000 2.388 254 A HA 0.542 4.862 4.320 0.000 0.000 0.257 254 A C 1.228 178.628 177.584 -0.306 0.000 1.095 254 A CA -0.287 51.381 52.037 -0.615 0.000 0.791 254 A CB 0.672 19.547 19.000 -0.208 0.000 1.029 254 A HN 0.084 nan 8.150 nan 0.000 0.489 255 K N 0.277 120.529 120.400 -0.247 0.000 2.393 255 K HA 0.190 4.510 4.320 0.000 0.000 0.193 255 K C -0.966 175.720 176.600 0.143 0.000 1.026 255 K CA 0.608 56.862 56.287 -0.056 0.000 1.064 255 K CB -0.041 32.429 32.500 -0.051 0.000 0.833 255 K HN 0.624 nan 8.250 nan 0.000 0.521 256 F N -0.384 119.533 119.950 -0.054 0.000 2.672 256 F HA 0.271 4.798 4.527 0.000 0.000 0.311 256 F C -1.740 174.120 175.800 0.100 0.000 1.113 256 F CA -1.038 56.980 58.000 0.031 0.000 0.996 256 F CB 1.288 40.327 39.000 0.065 0.000 1.286 256 F HN -0.400 nan 8.300 nan 0.000 0.441 257 V N 4.907 124.511 119.914 -0.517 0.000 2.841 257 V HA 0.734 4.854 4.120 0.000 0.000 0.310 257 V C -1.277 174.567 176.094 -0.416 0.000 1.090 257 V CA -0.886 61.271 62.300 -0.238 0.000 0.930 257 V CB 2.069 33.811 31.823 -0.135 0.000 1.014 257 V HN 0.628 nan 8.190 nan 0.000 0.425 258 V N 3.299 123.157 119.914 -0.093 0.000 2.588 258 V HA 0.878 4.998 4.120 0.000 0.000 0.304 258 V C -0.189 175.923 176.094 0.030 0.000 1.042 258 V CA -0.221 61.978 62.300 -0.168 0.000 0.877 258 V CB 1.928 33.560 31.823 -0.317 0.000 0.996 258 V HN 1.098 nan 8.190 nan 0.000 0.425 259 S N 3.034 118.701 115.700 -0.056 0.000 2.625 259 S HA 0.844 5.315 4.470 0.000 0.000 0.271 259 S C -0.691 173.832 174.600 -0.127 0.000 1.161 259 S CA -0.652 57.566 58.200 0.031 0.000 0.820 259 S CB 1.710 64.871 63.200 -0.065 0.000 1.137 259 S HN 1.150 nan 8.310 nan 0.000 0.470 260 V N -1.281 118.599 119.914 -0.057 0.000 3.109 260 V HA 0.621 4.741 4.120 0.000 0.000 0.317 260 V C -0.069 175.830 176.094 -0.325 0.000 1.074 260 V CA -0.737 61.437 62.300 -0.210 0.000 1.033 260 V CB 0.726 32.512 31.823 -0.061 0.000 1.111 260 V HN 0.958 nan 8.190 nan 0.000 0.458 261 D N 1.494 121.634 120.400 -0.433 0.000 2.357 261 D HA 0.381 5.022 4.640 0.000 0.000 0.265 261 D C -0.134 176.058 176.300 -0.179 0.000 1.334 261 D CA 0.936 54.716 54.000 -0.366 0.000 0.984 261 D CB -0.227 40.404 40.800 -0.282 0.000 1.077 261 D HN 0.991 nan 8.370 nan 0.000 0.514 262 T N 1.064 115.521 114.554 -0.161 0.000 2.821 262 T HA 0.518 4.868 4.350 0.000 0.000 0.306 262 T C 1.378 176.067 174.700 -0.018 0.000 1.313 262 T CA -0.154 61.901 62.100 -0.076 0.000 1.012 262 T CB 1.103 69.912 68.868 -0.098 0.000 1.298 262 T HN 0.210 nan 8.240 nan 0.000 0.502 263 G N 1.319 110.133 108.800 0.024 0.000 2.513 263 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 263 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 263 G C 1.244 176.152 174.900 0.014 0.000 1.160 263 G CA 1.215 46.334 45.100 0.032 0.000 0.767 263 G HN 0.566 nan 8.290 nan 0.000 0.571 264 L N 0.815 122.025 121.223 -0.023 0.000 2.362 264 L HA 0.098 4.438 4.340 0.000 0.000 0.219 264 L C 2.921 179.749 176.870 -0.071 0.000 1.134 264 L CA 1.443 56.261 54.840 -0.036 0.000 0.807 264 L CB -0.278 41.756 42.059 -0.042 0.000 0.927 264 L HN 0.291 nan 8.230 nan 0.000 0.447 265 S N -1.397 114.230 115.700 -0.122 0.000 2.368 265 S HA -0.174 4.296 4.470 0.000 0.000 0.224 265 S C 2.111 176.592 174.600 -0.198 0.000 1.029 265 S CA 0.857 58.940 58.200 -0.196 0.000 0.988 265 S CB -0.203 62.817 63.200 -0.301 0.000 0.838 265 S HN 0.512 nan 8.310 nan 0.000 0.462 266 H N 0.584 119.621 119.070 -0.055 0.000 2.357 266 H HA -0.027 4.529 4.556 0.000 0.000 0.301 266 H C 2.177 177.439 175.328 -0.110 0.000 1.082 266 H CA 1.549 57.569 56.048 -0.048 0.000 1.342 266 H CB -0.660 29.023 29.762 -0.132 0.000 1.389 266 H HN 0.361 nan 8.280 nan 0.000 0.511 267 L N 0.991 122.216 121.223 0.003 0.000 2.012 267 L HA -0.148 4.192 4.340 0.000 0.000 0.210 267 L C 2.223 179.030 176.870 -0.106 0.000 1.073 267 L CA 1.838 56.656 54.840 -0.037 0.000 0.748 267 L CB -1.033 41.031 42.059 0.008 0.000 0.891 267 L HN 0.080 nan 8.230 nan 0.000 0.431 268 T N 0.089 114.582 114.554 -0.102 0.000 2.699 268 T HA -0.213 4.138 4.350 0.000 0.000 0.268 268 T C 1.895 176.516 174.700 -0.131 0.000 1.036 268 T CA 1.518 63.546 62.100 -0.120 0.000 1.147 268 T CB -0.591 68.210 68.868 -0.111 0.000 0.862 268 T HN 0.576 nan 8.240 nan 0.000 0.446 269 A N 1.310 124.060 122.820 -0.116 0.000 1.898 269 A HA 0.216 4.536 4.320 0.000 0.000 0.216 269 A C 2.660 180.064 177.584 -0.300 0.000 1.181 269 A CA 1.705 53.677 52.037 -0.108 0.000 0.620 269 A CB -1.068 17.945 19.000 0.022 0.000 0.819 269 A HN 0.506 nan 8.150 nan 0.000 0.442 270 A N -0.341 122.169 122.820 -0.517 0.000 1.978 270 A HA -0.026 4.294 4.320 0.000 0.000 0.220 270 A C 1.929 179.228 177.584 -0.475 0.000 1.170 270 A CA 1.449 52.836 52.037 -1.084 0.000 0.636 270 A CB -0.531 18.073 19.000 -0.660 0.000 0.810 270 A HN 0.473 nan 8.150 nan 0.000 0.448 271 L N -1.180 119.899 121.223 -0.239 0.000 2.599 271 L HA 0.041 4.381 4.340 0.000 0.000 0.230 271 L C 0.529 177.352 176.870 -0.078 0.000 1.141 271 L CA 0.497 55.262 54.840 -0.124 0.000 0.877 271 L CB -0.324 41.637 42.059 -0.163 0.000 1.009 271 L HN 0.433 nan 8.230 nan 0.000 0.447 272 D N 0.770 121.121 120.400 -0.082 0.000 2.800 272 D HA -0.167 4.474 4.640 0.000 0.000 0.232 272 D C -0.075 176.206 176.300 -0.032 0.000 1.137 272 D CA 0.506 54.490 54.000 -0.026 0.000 0.718 272 D CB -0.117 40.695 40.800 0.020 0.000 1.084 272 D HN 0.111 nan 8.370 nan 0.000 0.432 273 R N 0.210 120.675 120.500 -0.058 0.000 2.474 273 R HA 0.541 4.881 4.340 0.000 0.000 0.295 273 R C -2.349 173.919 176.300 -0.053 0.000 0.980 273 R CA -1.804 54.263 56.100 -0.055 0.000 0.934 273 R CB 0.427 30.678 30.300 -0.082 0.000 1.101 273 R HN 0.076 nan 8.270 nan 0.000 0.469 274 P HA -0.013 nan 4.420 nan 0.000 0.262 274 P C -0.612 176.581 177.300 -0.179 0.000 1.182 274 P CA 0.448 63.538 63.100 -0.016 0.000 0.761 274 P CB 0.396 32.182 31.700 0.143 0.000 0.795 275 N N 2.846 121.439 118.700 -0.179 0.000 2.397 275 N HA 0.291 5.031 4.740 0.000 0.000 0.291 275 N C -1.388 174.011 175.510 -0.186 0.000 1.065 275 N CA -0.515 52.385 53.050 -0.251 0.000 0.884 275 N CB 1.055 39.450 38.487 -0.153 0.000 1.551 275 N HN 0.110 nan 8.380 nan 0.000 0.487 276 I N 3.078 123.486 120.570 -0.269 0.000 2.328 276 I HA 0.227 4.397 4.170 0.000 0.000 0.287 276 I C 0.046 176.038 176.117 -0.208 0.000 1.012 276 I CA -0.188 61.047 61.300 -0.109 0.000 1.195 276 I CB 0.846 38.818 38.000 -0.047 0.000 1.350 276 I HN 0.447 nan 8.210 nan 0.000 0.464 277 T N 6.031 120.471 114.554 -0.191 0.000 2.794 277 T HA 0.454 4.805 4.350 0.000 0.000 0.280 277 T C 0.108 174.516 174.700 -0.486 0.000 0.987 277 T CA -0.525 61.355 62.100 -0.367 0.000 0.993 277 T CB 2.080 70.706 68.868 -0.403 0.000 0.939 277 T HN 0.412 nan 8.240 nan 0.000 0.449 278 V N 2.040 121.566 119.914 -0.647 0.000 2.394 278 V HA 0.686 4.806 4.120 0.000 0.000 0.282 278 V C -1.384 174.348 176.094 -0.604 0.000 1.031 278 V CA -0.828 61.084 62.300 -0.647 0.000 0.881 278 V CB 0.019 31.274 31.823 -0.948 0.000 0.982 278 V HN 0.733 nan 8.190 nan 0.000 0.451 279 Y N 3.494 123.609 120.300 -0.309 0.000 2.468 279 Y HA 0.853 5.403 4.550 0.000 0.000 0.342 279 Y C 0.988 176.795 175.900 -0.155 0.000 1.021 279 Y CA 0.141 58.124 58.100 -0.194 0.000 1.079 279 Y CB 2.538 40.907 38.460 -0.152 0.000 1.226 279 Y HN 0.827 nan 8.280 nan 0.000 0.460 280 G N 0.893 109.731 108.800 0.063 0.000 2.560 280 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 280 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 280 G C -2.003 172.931 174.900 0.057 0.000 2.038 280 G CA -0.532 44.592 45.100 0.041 0.000 0.728 280 G HN 0.440 nan 8.290 nan 0.000 0.784 281 P HA 0.231 nan 4.420 nan 0.000 0.244 281 P C -0.457 176.878 177.300 0.058 0.000 1.632 281 P CA 0.384 63.514 63.100 0.050 0.000 0.944 281 P CB 0.158 31.887 31.700 0.048 0.000 1.569 282 T N -4.191 110.417 114.554 0.091 0.000 2.916 282 T HA 0.529 4.879 4.350 0.000 0.000 0.292 282 T C -1.303 173.411 174.700 0.024 0.000 1.055 282 T CA -0.836 61.328 62.100 0.106 0.000 1.009 282 T CB 2.109 71.110 68.868 0.222 0.000 1.118 282 T HN -0.236 nan 8.240 nan 0.000 0.497 283 D N 1.614 121.985 120.400 -0.047 0.000 2.593 283 D HA 0.507 5.148 4.640 0.000 0.000 0.251 283 D C -2.132 174.030 176.300 -0.231 0.000 1.140 283 D CA -1.140 52.757 54.000 -0.171 0.000 0.855 283 D CB 1.831 42.570 40.800 -0.100 0.000 1.267 283 D HN 0.402 nan 8.370 nan 0.000 0.532 294 Q N 1.219 121.040 119.800 0.034 0.000 2.288 294 Q HA 0.376 4.717 4.340 0.000 0.000 0.254 294 Q C -0.507 175.545 176.000 0.087 0.000 0.932 294 Q CA 0.506 56.344 55.803 0.058 0.000 0.902 294 Q CB 1.332 30.113 28.738 0.072 0.000 1.203 294 Q HN 0.165 nan 8.270 nan 0.000 0.415 295 M N 3.268 122.939 119.600 0.119 0.000 2.023 295 M HA 0.263 4.744 4.480 0.000 0.000 0.325 295 M C -0.756 175.684 176.300 0.233 0.000 0.963 295 M CA -0.839 54.600 55.300 0.232 0.000 0.928 295 M CB 1.263 34.021 32.600 0.263 0.000 1.429 295 M HN 0.360 nan 8.290 nan 0.000 0.404 296 V N 0.944 120.969 119.914 0.186 0.000 2.350 296 V HA 0.449 4.570 4.120 0.000 0.000 0.276 296 V C -0.499 175.445 176.094 -0.250 0.000 1.028 296 V CA -0.697 61.639 62.300 0.060 0.000 0.860 296 V CB 1.158 32.941 31.823 -0.067 0.000 0.990 296 V HN 0.990 nan 8.190 nan 0.000 0.453 297 C N 8.215 127.191 119.300 -0.540 0.000 2.223 297 C HA 0.580 5.041 4.460 0.000 0.000 0.324 297 C C 0.681 175.415 174.990 -0.427 0.000 1.196 297 C CA -0.548 57.879 59.018 -0.986 0.000 1.628 297 C CB -0.624 26.325 27.740 -1.318 0.000 2.229 297 C HN 1.042 nan 8.230 nan 0.000 0.486 298 R N 4.230 124.553 120.500 -0.295 0.000 2.410 298 R HA 0.594 4.934 4.340 0.000 0.000 0.288 298 R C 0.261 176.465 176.300 -0.161 0.000 1.051 298 R CA -0.154 55.852 56.100 -0.158 0.000 1.021 298 R CB 1.243 31.473 30.300 -0.116 0.000 1.032 298 R HN 0.832 nan 8.270 nan 0.000 0.481 299 A N 4.432 127.180 122.820 -0.119 0.000 2.322 299 A HA 0.415 4.735 4.320 0.000 0.000 0.269 299 A C -2.157 175.397 177.584 -0.051 0.000 1.094 299 A CA -1.646 50.334 52.037 -0.095 0.000 0.807 299 A CB 0.164 19.124 19.000 -0.066 0.000 1.047 299 A HN 0.407 nan 8.150 nan 0.000 0.487 300 P HA 0.295 nan 4.420 nan 0.000 0.267 300 P C 0.894 178.192 177.300 -0.003 0.000 1.205 300 P CA 1.703 64.793 63.100 -0.017 0.000 0.765 300 P CB 0.772 32.467 31.700 -0.009 0.000 0.828 301 G N 3.234 112.032 108.800 -0.003 0.000 2.168 301 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 301 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 301 G C 0.489 175.393 174.900 0.007 0.000 0.997 301 G CA 0.372 45.475 45.100 0.005 0.000 0.708 301 G HN 0.760 nan 8.290 nan 0.000 0.520 302 N N -0.644 118.055 118.700 -0.001 0.000 2.725 302 N HA -0.218 4.522 4.740 0.000 0.000 0.249 302 N C 0.102 175.625 175.510 0.021 0.000 1.103 302 N CA 1.286 54.338 53.050 0.004 0.000 0.707 302 N CB -0.521 37.969 38.487 0.004 0.000 1.043 302 N HN 1.088 nan 8.380 nan 0.000 0.553 303 E N -0.140 120.076 120.200 0.026 0.000 2.244 303 E HA 0.293 4.643 4.350 0.000 0.000 0.260 303 E C 0.449 177.090 176.600 0.069 0.000 0.884 303 E CA -0.800 55.630 56.400 0.051 0.000 0.777 303 E CB 1.143 30.876 29.700 0.054 0.000 1.197 303 E HN 0.082 nan 8.360 nan 0.000 0.416 304 L N 2.143 123.424 121.223 0.096 0.000 2.261 304 L HA -0.176 4.164 4.340 0.000 0.000 0.216 304 L C 2.058 179.102 176.870 0.289 0.000 1.114 304 L CA 1.074 56.015 54.840 0.169 0.000 0.777 304 L CB -0.344 41.847 42.059 0.220 0.000 0.910 304 L HN 0.618 nan 8.230 nan 0.000 0.440 305 S N -0.583 115.250 115.700 0.221 0.000 2.383 305 S HA -0.234 4.237 4.470 0.000 0.000 0.229 305 S C 1.858 176.607 174.600 0.247 0.000 1.030 305 S CA 1.247 59.594 58.200 0.245 0.000 1.002 305 S CB -0.165 63.119 63.200 0.141 0.000 0.829 305 S HN 0.525 nan 8.310 nan 0.000 0.467 306 Q N -0.133 119.747 119.800 0.133 0.000 2.435 306 Q HA 0.111 4.451 4.340 0.000 0.000 0.207 306 Q C -0.075 175.933 176.000 0.015 0.000 0.956 306 Q CA 0.118 55.962 55.803 0.070 0.000 0.917 306 Q CB -0.064 28.699 28.738 0.042 0.000 0.997 306 Q HN 0.317 nan 8.270 nan 0.000 0.497 307 L N 2.229 123.467 121.223 0.025 0.000 2.295 307 L HA 0.138 4.478 4.340 0.000 0.000 0.288 307 L C 0.149 176.951 176.870 -0.113 0.000 1.079 307 L CA 0.025 54.855 54.840 -0.016 0.000 0.830 307 L CB 0.720 42.754 42.059 -0.043 0.000 1.200 307 L HN -0.032 nan 8.230 nan 0.000 0.438 308 T N 1.762 116.226 114.554 -0.150 0.000 2.882 308 T HA 0.531 4.881 4.350 0.000 0.000 0.287 308 T C 1.289 176.005 174.700 0.026 0.000 1.014 308 T CA -0.193 61.776 62.100 -0.218 0.000 1.049 308 T CB 1.355 70.170 68.868 -0.088 0.000 1.001 308 T HN 0.690 nan 8.240 nan 0.000 0.525 309 A N 1.495 124.331 122.820 0.027 0.000 1.969 309 A HA -0.105 4.215 4.320 0.000 0.000 0.218 309 A C 2.357 180.019 177.584 0.130 0.000 1.169 309 A CA 1.503 53.646 52.037 0.177 0.000 0.635 309 A CB -1.085 17.961 19.000 0.076 0.000 0.810 309 A HN 0.983 nan 8.150 nan 0.000 0.445 310 N N 0.705 119.447 118.700 0.071 0.000 2.166 310 N HA -0.146 4.594 4.740 0.000 0.000 0.186 310 N C 1.851 177.396 175.510 0.060 0.000 1.019 310 N CA 1.561 54.647 53.050 0.060 0.000 0.856 310 N CB -0.242 38.269 38.487 0.041 0.000 0.993 310 N HN 0.353 nan 8.380 nan 0.000 0.426 311 A N 0.668 123.515 122.820 0.046 0.000 1.969 311 A HA -0.002 4.318 4.320 0.000 0.000 0.218 311 A C 2.489 180.108 177.584 0.059 0.000 1.169 311 A CA 1.001 53.062 52.037 0.039 0.000 0.635 311 A CB -0.530 18.471 19.000 0.001 0.000 0.810 311 A HN 0.202 nan 8.150 nan 0.000 0.445 312 V N 0.031 119.970 119.914 0.042 0.000 2.453 312 V HA -0.206 3.914 4.120 0.000 0.000 0.247 312 V C 2.496 178.668 176.094 0.131 0.000 1.048 312 V CA 2.250 64.561 62.300 0.018 0.000 1.049 312 V CB -0.527 31.222 31.823 -0.123 0.000 0.672 312 V HN 0.705 nan 8.190 nan 0.000 0.457 313 K N -0.122 120.350 120.400 0.120 0.000 2.097 313 K HA -0.211 4.110 4.320 0.000 0.000 0.205 313 K C 2.203 178.856 176.600 0.089 0.000 1.050 313 K CA 1.529 57.883 56.287 0.111 0.000 0.938 313 K CB -0.119 32.437 32.500 0.092 0.000 0.718 313 K HN 0.505 nan 8.250 nan 0.000 0.442 314 Q N -0.586 119.266 119.800 0.087 0.000 2.124 314 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 314 Q C 1.944 177.989 176.000 0.076 0.000 0.977 314 Q CA 1.653 57.494 55.803 0.065 0.000 0.850 314 Q CB -0.178 28.599 28.738 0.064 0.000 0.901 314 Q HN 0.333 nan 8.270 nan 0.000 0.429 315 F N 1.083 121.027 119.950 -0.011 0.000 2.146 315 F HA -0.162 4.365 4.527 0.001 0.000 0.298 315 F C 1.863 177.673 175.800 0.016 0.000 1.096 315 F CA 1.117 59.110 58.000 -0.012 0.000 1.275 315 F CB -0.062 38.914 39.000 -0.041 0.000 1.008 315 F HN -0.048 nan 8.300 nan 0.000 0.480 316 I N 0.185 120.821 120.570 0.110 0.000 2.226 316 I HA -0.287 3.883 4.170 0.000 0.000 0.245 316 I C 2.252 178.325 176.117 -0.073 0.000 1.100 316 I CA 1.702 63.042 61.300 0.068 0.000 1.374 316 I CB -0.568 37.526 38.000 0.157 0.000 1.057 316 I HN 0.204 nan 8.210 nan 0.000 0.413 317 E N 0.467 120.630 120.200 -0.061 0.000 2.072 317 E HA -0.282 4.068 4.350 0.000 0.000 0.191 317 E C 2.055 178.588 176.600 -0.112 0.000 0.985 317 E CA 1.274 57.626 56.400 -0.080 0.000 0.801 317 E CB -0.107 29.565 29.700 -0.047 0.000 0.750 317 E HN 0.489 nan 8.360 nan 0.000 0.452 318 E N 0.877 120.987 120.200 -0.150 0.000 2.153 318 E HA -0.156 4.194 4.350 0.000 0.000 0.194 318 E C 1.326 177.788 176.600 -0.229 0.000 0.988 318 E CA 0.901 57.194 56.400 -0.177 0.000 0.811 318 E CB 0.142 29.726 29.700 -0.193 0.000 0.746 318 E HN 0.108 nan 8.360 nan 0.000 0.466 319 N N -0.191 118.313 118.700 -0.325 0.000 2.235 319 N HA 0.106 4.846 4.740 0.000 0.000 0.209 319 N C 0.981 176.414 175.510 -0.128 0.000 1.122 319 N CA 0.536 53.420 53.050 -0.276 0.000 0.845 319 N CB 0.819 39.028 38.487 -0.462 0.000 1.004 319 N HN 0.189 nan 8.380 nan 0.000 0.499 320 A N 1.423 124.177 122.820 -0.110 0.000 1.883 320 A HA -0.187 4.133 4.320 0.000 0.000 0.217 320 A C 2.097 179.649 177.584 -0.052 0.000 1.186 320 A CA 1.308 53.298 52.037 -0.078 0.000 0.624 320 A CB -0.375 18.567 19.000 -0.096 0.000 0.822 320 A HN 0.279 nan 8.150 nan 0.000 0.444 321 E N -0.671 119.496 120.200 -0.055 0.000 2.077 321 E HA -0.222 4.128 4.350 0.000 0.000 0.193 321 E C 2.133 178.717 176.600 -0.026 0.000 0.989 321 E CA 1.445 57.822 56.400 -0.039 0.000 0.800 321 E CB -0.098 29.578 29.700 -0.041 0.000 0.746 321 E HN 0.652 nan 8.360 nan 0.000 0.452 322 K N 0.338 120.720 120.400 -0.031 0.000 2.009 322 K HA -0.182 4.139 4.320 0.000 0.000 0.210 322 K C 2.085 178.692 176.600 0.011 0.000 1.049 322 K CA 1.383 57.660 56.287 -0.016 0.000 0.929 322 K CB -0.179 32.303 32.500 -0.031 0.000 0.714 322 K HN 0.085 nan 8.250 nan 0.000 0.440 323 A N 0.897 123.738 122.820 0.034 0.000 1.902 323 A HA -0.109 4.211 4.320 0.000 0.000 0.217 323 A C 2.310 179.934 177.584 0.066 0.000 1.181 323 A CA 1.963 54.057 52.037 0.094 0.000 0.623 323 A CB -0.809 18.320 19.000 0.216 0.000 0.818 323 A HN 0.524 nan 8.150 nan 0.000 0.443 324 A N -1.437 121.399 122.820 0.027 0.000 1.930 324 A HA -0.046 4.274 4.320 0.000 0.000 0.217 324 A C 1.946 179.534 177.584 0.007 0.000 1.175 324 A CA 1.659 53.701 52.037 0.008 0.000 0.627 324 A CB -0.457 18.532 19.000 -0.017 0.000 0.815 324 A HN 0.370 nan 8.150 nan 0.000 0.443 325 M N -0.464 119.139 119.600 0.004 0.000 2.703 325 M HA 0.076 4.556 4.480 0.000 0.000 0.253 325 M C 0.141 176.445 176.300 0.007 0.000 1.060 325 M CA 1.095 56.396 55.300 0.002 0.000 1.059 325 M CB -1.269 31.331 32.600 -0.001 0.000 1.399 325 M HN 0.397 nan 8.290 nan 0.000 0.526 326 I N 0.000 120.578 120.570 0.013 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.308 61.300 0.013 0.000 1.566 326 I CB 0.000 38.009 38.000 0.016 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494