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 3fuv_1_A DATA FIRST_RESID 6 DATA SEQUENCE SPQSVRALLE RHGLXXXXXX GQNFLVSEAH LRRIVEAARP FTGPVFEVGP DATA SEQUENCE GLGALTRALL EAGAEVTAIE KDLRLRPVLE ETLSGLPVRL VFQDALLYPW DATA SEQUENCE EEVPQGSLLV ANLPYHIATP LVTRLLKTGR FARLVFLVQK EVAERMTARP DATA SEQUENCE KTPAYGVLTL RVAHHAVAER LFDLPPGAFF PPPKVWSSLV RLTPTGALDD DATA SEQUENCE PGLFRLVEAA FGKRRKTLLN ALAAAGYPKA RVEEALRALG LPPRVRAEEL DATA SEQUENCE DLEAFRRLRE GLEGAV 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.540 174.600 -0.101 0.000 1.055 6 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 6 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 7 P HA 0.017 nan 4.420 nan 0.000 0.222 7 P C 0.890 178.005 177.300 -0.307 0.000 1.147 7 P CA 1.232 64.157 63.100 -0.291 0.000 0.790 7 P CB -0.029 31.509 31.700 -0.269 0.000 0.780 8 Q N -0.453 119.244 119.800 -0.172 0.000 2.163 8 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 8 Q C 2.384 178.321 176.000 -0.106 0.000 0.954 8 Q CA 1.694 57.419 55.803 -0.130 0.000 0.851 8 Q CB -0.999 27.692 28.738 -0.079 0.000 0.928 8 Q HN 0.305 nan 8.270 nan 0.000 0.459 9 S N -0.041 115.605 115.700 -0.089 0.000 2.359 9 S HA -0.182 4.288 4.470 -0.001 0.000 0.224 9 S C 2.068 176.626 174.600 -0.071 0.000 1.035 9 S CA 1.415 59.576 58.200 -0.064 0.000 1.018 9 S CB -0.896 62.275 63.200 -0.048 0.000 0.876 9 S HN 0.158 nan 8.310 nan 0.000 0.448 10 V N 2.872 122.722 119.914 -0.106 0.000 2.252 10 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 10 V C 3.031 179.077 176.094 -0.080 0.000 1.056 10 V CA 2.411 64.650 62.300 -0.101 0.000 1.022 10 V CB -0.891 30.844 31.823 -0.147 0.000 0.641 10 V HN 0.512 nan 8.190 nan 0.000 0.445 11 R N 0.032 120.451 120.500 -0.135 0.000 2.081 11 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 11 R C 2.434 178.722 176.300 -0.019 0.000 1.131 11 R CA 1.426 57.489 56.100 -0.062 0.000 0.960 11 R CB -0.632 29.607 30.300 -0.101 0.000 0.856 11 R HN 0.550 nan 8.270 nan 0.000 0.436 12 A N 1.464 124.262 122.820 -0.036 0.000 1.902 12 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 12 A C 2.120 179.697 177.584 -0.012 0.000 1.181 12 A CA 1.006 53.029 52.037 -0.025 0.000 0.623 12 A CB -0.454 18.526 19.000 -0.033 0.000 0.818 12 A HN 0.225 nan 8.150 nan 0.000 0.443 13 L N -0.055 121.170 121.223 0.003 0.000 1.989 13 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 13 L C 2.369 179.311 176.870 0.120 0.000 1.071 13 L CA 1.831 56.707 54.840 0.060 0.000 0.749 13 L CB -0.543 41.536 42.059 0.034 0.000 0.890 13 L HN 0.431 nan 8.230 nan 0.000 0.431 14 L N -0.655 120.609 121.223 0.068 0.000 1.971 14 L HA -0.286 4.053 4.340 -0.001 0.000 0.215 14 L C 2.616 179.538 176.870 0.086 0.000 1.072 14 L CA 2.019 56.912 54.840 0.089 0.000 0.758 14 L CB -0.718 41.401 42.059 0.100 0.000 0.889 14 L HN 0.376 nan 8.230 nan 0.000 0.433 15 E N -0.143 120.087 120.200 0.049 0.000 2.160 15 E HA -0.252 4.098 4.350 -0.001 0.000 0.195 15 E C 2.349 178.939 176.600 -0.016 0.000 0.991 15 E CA 0.898 57.313 56.400 0.024 0.000 0.810 15 E CB 0.031 29.739 29.700 0.013 0.000 0.742 15 E HN 0.180 nan 8.360 nan 0.000 0.466 16 R N -0.624 119.838 120.500 -0.065 0.000 2.105 16 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 16 R C 1.524 177.657 176.300 -0.279 0.000 1.135 16 R CA 1.515 57.492 56.100 -0.205 0.000 0.967 16 R CB -0.043 30.059 30.300 -0.330 0.000 0.861 16 R HN 0.421 nan 8.270 nan 0.000 0.442 17 H N -2.849 116.219 119.070 -0.003 0.000 2.654 17 H HA 0.198 4.753 4.556 -0.001 0.000 0.264 17 H C 1.138 176.471 175.328 0.007 0.000 0.954 17 H CA 1.019 57.066 56.048 -0.002 0.000 1.199 17 H CB 1.585 31.342 29.762 -0.008 0.000 1.446 17 H HN 0.518 nan 8.280 nan 0.000 0.516 18 G N 0.621 109.483 108.800 0.104 0.000 2.367 18 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.181 18 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.181 18 G C 0.168 175.115 174.900 0.078 0.000 1.000 18 G CA 0.041 45.183 45.100 0.070 0.000 0.693 18 G HN 0.168 nan 8.290 nan 0.000 0.480 27 Q N 0.136 119.762 119.800 -0.290 0.000 2.605 27 Q HA 0.402 4.741 4.340 -0.001 0.000 0.296 27 Q C -1.326 174.286 176.000 -0.647 0.000 1.056 27 Q CA -0.685 54.830 55.803 -0.481 0.000 0.778 27 Q CB 1.637 29.998 28.738 -0.628 0.000 1.497 27 Q HN 0.198 nan 8.270 nan 0.000 0.443 28 N N 1.465 119.853 118.700 -0.520 0.000 2.485 28 N HA 0.302 5.041 4.740 -0.001 0.000 0.243 28 N C -0.983 174.427 175.510 -0.166 0.000 0.987 28 N CA -0.033 52.803 53.050 -0.357 0.000 0.940 28 N CB 0.411 38.686 38.487 -0.354 0.000 1.122 28 N HN 0.210 nan 8.380 nan 0.000 0.509 29 F N 1.393 121.481 119.950 0.230 0.000 2.410 29 F HA 0.212 4.738 4.527 -0.001 0.000 0.348 29 F C 0.768 176.763 175.800 0.325 0.000 1.106 29 F CA -0.947 57.205 58.000 0.253 0.000 1.163 29 F CB 0.632 39.753 39.000 0.202 0.000 1.129 29 F HN 0.270 nan 8.300 nan 0.000 0.516 30 L N 5.675 127.165 121.223 0.445 0.000 2.360 30 L HA 0.357 4.697 4.340 -0.001 0.000 0.276 30 L C 0.370 177.295 176.870 0.092 0.000 1.121 30 L CA 0.201 55.106 54.840 0.109 0.000 0.845 30 L CB 0.603 42.700 42.059 0.064 0.000 1.143 30 L HN 0.597 nan 8.230 nan 0.000 0.452 31 V N 0.783 120.706 119.914 0.015 0.000 3.359 31 V HA 0.317 4.437 4.120 -0.001 0.000 0.270 31 V C 0.618 176.739 176.094 0.044 0.000 1.583 31 V CA 0.433 62.776 62.300 0.072 0.000 1.019 31 V CB -0.067 31.843 31.823 0.145 0.000 0.831 31 V HN 0.794 nan 8.190 nan 0.000 0.426 32 S N 1.524 117.241 115.700 0.028 0.000 2.448 32 S HA 0.228 4.697 4.470 -0.001 0.000 0.279 32 S C 1.036 175.677 174.600 0.069 0.000 1.195 32 S CA -0.200 58.048 58.200 0.080 0.000 1.051 32 S CB 0.713 64.027 63.200 0.191 0.000 0.948 32 S HN 0.454 nan 8.310 nan 0.000 0.493 33 E N 4.213 124.432 120.200 0.032 0.000 2.110 33 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 33 E C 2.211 178.802 176.600 -0.014 0.000 0.988 33 E CA 1.424 57.832 56.400 0.013 0.000 0.804 33 E CB -0.550 29.151 29.700 0.001 0.000 0.745 33 E HN 0.848 nan 8.360 nan 0.000 0.458 34 A N 0.732 123.512 122.820 -0.065 0.000 1.877 34 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 34 A C 1.841 179.292 177.584 -0.220 0.000 1.186 34 A CA 1.734 53.665 52.037 -0.177 0.000 0.620 34 A CB -0.881 17.947 19.000 -0.287 0.000 0.822 34 A HN 0.303 nan 8.150 nan 0.000 0.443 35 H N -0.930 118.128 119.070 -0.020 0.000 2.421 35 H HA -0.045 4.511 4.556 -0.001 0.000 0.298 35 H C 1.773 177.135 175.328 0.057 0.000 1.087 35 H CA 1.130 57.185 56.048 0.012 0.000 1.330 35 H CB -0.080 29.699 29.762 0.027 0.000 1.388 35 H HN 0.306 nan 8.280 nan 0.000 0.526 36 L N 0.770 122.069 121.223 0.126 0.000 2.042 36 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 36 L C 2.308 179.234 176.870 0.094 0.000 1.076 36 L CA 1.485 56.387 54.840 0.102 0.000 0.749 36 L CB -0.897 41.201 42.059 0.066 0.000 0.893 36 L HN 0.228 nan 8.230 nan 0.000 0.432 37 R N -0.800 119.729 120.500 0.048 0.000 2.112 37 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 37 R C 2.376 178.714 176.300 0.063 0.000 1.137 37 R CA 2.004 58.124 56.100 0.034 0.000 0.944 37 R CB -0.271 30.016 30.300 -0.021 0.000 0.857 37 R HN 0.344 nan 8.270 nan 0.000 0.435 38 R N -0.085 120.453 120.500 0.063 0.000 2.090 38 R HA -0.019 4.321 4.340 -0.001 0.000 0.228 38 R C 2.318 178.782 176.300 0.275 0.000 1.110 38 R CA 1.141 57.300 56.100 0.098 0.000 0.973 38 R CB -0.237 29.996 30.300 -0.111 0.000 0.869 38 R HN 0.218 nan 8.270 nan 0.000 0.440 39 I N 0.040 120.798 120.570 0.313 0.000 2.142 39 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 39 I C 2.163 178.395 176.117 0.191 0.000 1.078 39 I CA 1.223 62.670 61.300 0.245 0.000 1.343 39 I CB -0.313 37.805 38.000 0.196 0.000 1.046 39 I HN -0.044 nan 8.210 nan 0.000 0.405 40 V N 0.456 120.483 119.914 0.189 0.000 2.343 40 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 40 V C 2.540 178.741 176.094 0.178 0.000 1.051 40 V CA 1.729 64.174 62.300 0.243 0.000 1.036 40 V CB -0.650 31.309 31.823 0.227 0.000 0.654 40 V HN 0.398 nan 8.190 nan 0.000 0.451 41 E N 0.421 120.687 120.200 0.111 0.000 2.051 41 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 41 E C 2.405 179.009 176.600 0.007 0.000 0.991 41 E CA 1.536 57.959 56.400 0.038 0.000 0.799 41 E CB -0.568 29.154 29.700 0.037 0.000 0.748 41 E HN 0.562 nan 8.360 nan 0.000 0.449 42 A N 1.161 124.022 122.820 0.069 0.000 2.032 42 A HA -0.161 4.158 4.320 -0.001 0.000 0.221 42 A C 2.262 179.845 177.584 -0.003 0.000 1.165 42 A CA 2.040 54.106 52.037 0.050 0.000 0.645 42 A CB -0.369 18.687 19.000 0.094 0.000 0.807 42 A HN 0.258 nan 8.150 nan 0.000 0.453 43 A N -1.022 121.797 122.820 -0.000 0.000 2.132 43 A HA 0.204 4.523 4.320 -0.001 0.000 0.213 43 A C 1.310 178.697 177.584 -0.328 0.000 1.154 43 A CA -0.226 51.805 52.037 -0.011 0.000 0.753 43 A CB -0.040 19.131 19.000 0.284 0.000 0.826 43 A HN 0.499 nan 8.150 nan 0.000 0.469 44 R N 0.942 121.136 120.500 -0.510 0.000 2.594 44 R HA 0.296 4.635 4.340 -0.001 0.000 0.272 44 R C -2.382 173.719 176.300 -0.331 0.000 1.074 44 R CA -1.312 54.367 56.100 -0.702 0.000 1.105 44 R CB 0.052 30.053 30.300 -0.498 0.000 1.008 44 R HN 0.239 nan 8.270 nan 0.000 0.472 45 P HA 0.114 nan 4.420 nan 0.000 0.282 45 P C -0.846 176.276 177.300 -0.296 0.000 1.249 45 P CA -0.308 62.607 63.100 -0.307 0.000 0.806 45 P CB 0.483 32.114 31.700 -0.115 0.000 0.984 46 F N 1.015 120.985 119.950 0.032 0.000 2.652 46 F HA 0.101 4.628 4.527 -0.001 0.000 0.352 46 F C 1.803 177.621 175.800 0.030 0.000 1.259 46 F CA -0.037 57.983 58.000 0.034 0.000 1.249 46 F CB -0.914 38.101 39.000 0.025 0.000 1.628 46 F HN 0.252 nan 8.300 nan 0.000 0.654 47 T N -2.263 112.388 114.554 0.160 0.000 3.100 47 T HA 0.421 4.771 4.350 -0.001 0.000 0.253 47 T C 0.935 175.696 174.700 0.102 0.000 1.118 47 T CA 0.359 62.522 62.100 0.105 0.000 1.058 47 T CB 0.134 69.041 68.868 0.065 0.000 0.953 47 T HN 0.467 nan 8.240 nan 0.000 0.515 48 G N 1.486 110.365 108.800 0.132 0.000 2.727 48 G HA2 0.650 4.610 3.960 -0.001 0.000 0.289 48 G HA3 0.650 4.610 3.960 -0.001 0.000 0.289 48 G C -3.264 171.699 174.900 0.104 0.000 1.418 48 G CA -1.686 43.475 45.100 0.102 0.000 0.818 48 G HN -0.017 nan 8.290 nan 0.000 0.486 49 P HA 0.439 nan 4.420 nan 0.000 0.274 49 P C -0.641 176.667 177.300 0.012 0.000 1.237 49 P CA -0.356 62.736 63.100 -0.012 0.000 0.793 49 P CB 1.739 33.405 31.700 -0.057 0.000 0.977 50 V N 2.586 122.411 119.914 -0.147 0.000 2.459 50 V HA 0.395 4.514 4.120 -0.001 0.000 0.295 50 V C -0.282 175.669 176.094 -0.238 0.000 1.029 50 V CA -0.304 61.974 62.300 -0.036 0.000 0.874 50 V CB 0.768 32.538 31.823 -0.089 0.000 0.985 50 V HN 0.361 nan 8.190 nan 0.000 0.438 51 F N 2.700 122.754 119.950 0.173 0.000 2.482 51 F HA 0.532 5.059 4.527 -0.000 0.000 0.331 51 F C 0.249 176.139 175.800 0.150 0.000 1.115 51 F CA -0.403 57.695 58.000 0.164 0.000 0.955 51 F CB 1.743 40.965 39.000 0.370 0.000 1.136 51 F HN 0.447 nan 8.300 nan 0.000 0.452 52 E N 2.851 123.157 120.200 0.178 0.000 2.199 52 E HA 0.593 4.943 4.350 -0.001 0.000 0.269 52 E C -1.685 174.987 176.600 0.120 0.000 0.899 52 E CA -0.648 55.831 56.400 0.132 0.000 0.772 52 E CB 2.176 31.907 29.700 0.051 0.000 1.155 52 E HN 0.418 nan 8.360 nan 0.000 0.408 53 V N 2.981 122.970 119.914 0.124 0.000 2.532 53 V HA 0.493 4.613 4.120 -0.001 0.000 0.295 53 V C 0.675 176.809 176.094 0.067 0.000 1.041 53 V CA 0.497 62.855 62.300 0.097 0.000 0.926 53 V CB 1.385 33.273 31.823 0.109 0.000 0.992 53 V HN 1.010 nan 8.190 nan 0.000 0.457 54 G N 6.315 115.148 108.800 0.056 0.000 2.326 54 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.286 54 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.286 54 G C -1.045 173.919 174.900 0.107 0.000 1.096 54 G CA 0.047 45.198 45.100 0.085 0.000 1.003 54 G HN 0.665 nan 8.290 nan 0.000 0.503 55 P HA -0.033 nan 4.420 nan 0.000 0.218 55 P C 1.937 179.320 177.300 0.138 0.000 1.148 55 P CA 2.271 65.417 63.100 0.075 0.000 0.822 55 P CB -0.056 31.650 31.700 0.010 0.000 0.784 56 G N 0.577 109.493 108.800 0.193 0.000 2.559 56 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.282 56 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.282 56 G C 0.845 175.797 174.900 0.085 0.000 1.177 56 G CA 0.309 45.611 45.100 0.336 0.000 0.960 56 G HN 0.313 nan 8.290 nan 0.000 0.540 57 L N 2.146 123.328 121.223 -0.068 0.000 2.478 57 L HA 0.394 4.733 4.340 -0.001 0.000 0.223 57 L C 2.290 179.123 176.870 -0.063 0.000 1.140 57 L CA 1.126 55.854 54.840 -0.188 0.000 0.842 57 L CB -0.405 41.482 42.059 -0.286 0.000 0.953 57 L HN 2.051 nan 8.230 nan 0.000 0.452 58 G N -0.701 108.101 108.800 0.004 0.000 2.144 58 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 58 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 58 G C 0.943 175.850 174.900 0.013 0.000 0.988 58 G CA 0.318 45.422 45.100 0.006 0.000 0.659 58 G HN 0.360 nan 8.290 nan 0.000 0.522 59 A N -0.358 122.480 122.820 0.031 0.000 1.898 59 A HA 0.357 4.677 4.320 -0.001 0.000 0.216 59 A C 2.297 179.903 177.584 0.037 0.000 1.181 59 A CA 2.175 54.231 52.037 0.032 0.000 0.620 59 A CB -0.205 18.824 19.000 0.048 0.000 0.819 59 A HN 1.318 nan 8.150 nan 0.000 0.442 60 L N -0.098 121.157 121.223 0.053 0.000 2.179 60 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 60 L C 2.298 179.185 176.870 0.028 0.000 1.096 60 L CA 2.638 57.511 54.840 0.055 0.000 0.779 60 L CB -0.948 41.158 42.059 0.079 0.000 0.922 60 L HN 0.370 nan 8.230 nan 0.000 0.443 61 T N -0.615 113.948 114.554 0.015 0.000 2.708 61 T HA -0.229 4.121 4.350 -0.001 0.000 0.266 61 T C 1.970 176.651 174.700 -0.031 0.000 1.037 61 T CA 1.653 63.741 62.100 -0.019 0.000 1.146 61 T CB -0.353 68.501 68.868 -0.025 0.000 0.865 61 T HN 0.346 nan 8.240 nan 0.000 0.435 62 R N 1.171 121.662 120.500 -0.015 0.000 2.094 62 R HA -0.115 4.225 4.340 -0.001 0.000 0.239 62 R C 2.669 178.960 176.300 -0.015 0.000 1.137 62 R CA 1.645 57.735 56.100 -0.017 0.000 0.943 62 R CB -0.578 29.718 30.300 -0.007 0.000 0.850 62 R HN 0.405 nan 8.270 nan 0.000 0.433 63 A N 0.827 123.648 122.820 0.002 0.000 1.902 63 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 63 A C 2.219 179.806 177.584 0.005 0.000 1.181 63 A CA 1.272 53.320 52.037 0.018 0.000 0.623 63 A CB -0.533 18.492 19.000 0.042 0.000 0.818 63 A HN 0.351 nan 8.150 nan 0.000 0.443 64 L N -0.788 120.418 121.223 -0.028 0.000 2.017 64 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 64 L C 2.589 179.345 176.870 -0.190 0.000 1.073 64 L CA 1.219 55.979 54.840 -0.133 0.000 0.745 64 L CB -0.543 41.414 42.059 -0.170 0.000 0.894 64 L HN 0.367 nan 8.230 nan 0.000 0.432 65 L N -0.621 120.525 121.223 -0.130 0.000 2.083 65 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 65 L C 2.432 179.254 176.870 -0.079 0.000 1.083 65 L CA 1.243 56.011 54.840 -0.120 0.000 0.752 65 L CB -0.421 41.586 42.059 -0.087 0.000 0.899 65 L HN 0.273 nan 8.230 nan 0.000 0.433 66 E N -0.055 120.118 120.200 -0.045 0.000 2.268 66 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 66 E C 2.007 178.611 176.600 0.007 0.000 0.995 66 E CA 0.787 57.178 56.400 -0.015 0.000 0.836 66 E CB -0.043 29.655 29.700 -0.003 0.000 0.763 66 E HN 0.466 nan 8.360 nan 0.000 0.491 67 A N 0.202 123.030 122.820 0.014 0.000 2.235 67 A HA 0.218 4.538 4.320 -0.001 0.000 0.208 67 A C 1.643 179.279 177.584 0.087 0.000 1.172 67 A CA 0.784 52.879 52.037 0.095 0.000 0.786 67 A CB -0.318 18.824 19.000 0.237 0.000 0.804 67 A HN 0.314 nan 8.150 nan 0.000 0.479 68 G N -2.053 106.732 108.800 -0.024 0.000 2.132 68 G HA2 0.107 4.066 3.960 -0.001 0.000 0.234 68 G HA3 0.107 4.066 3.960 -0.001 0.000 0.234 68 G C 0.353 175.182 174.900 -0.118 0.000 0.989 68 G CA 0.268 45.351 45.100 -0.028 0.000 0.676 68 G HN 1.549 nan 8.290 nan 0.000 0.522 69 A N -0.288 122.307 122.820 -0.374 0.000 2.371 69 A HA 0.669 4.988 4.320 -0.001 0.000 0.257 69 A C 0.329 177.734 177.584 -0.297 0.000 1.089 69 A CA 0.056 51.761 52.037 -0.554 0.000 0.794 69 A CB 0.453 18.795 19.000 -1.096 0.000 1.029 69 A HN 0.448 nan 8.150 nan 0.000 0.488 70 E N 0.833 120.899 120.200 -0.223 0.000 2.115 70 E HA 0.451 4.800 4.350 -0.001 0.000 0.282 70 E C -1.177 175.278 176.600 -0.243 0.000 0.987 70 E CA -0.228 56.062 56.400 -0.182 0.000 0.797 70 E CB 1.347 30.972 29.700 -0.126 0.000 1.086 70 E HN 0.383 nan 8.360 nan 0.000 0.397 71 V N 3.463 123.234 119.914 -0.239 0.000 2.417 71 V HA 0.302 4.422 4.120 -0.001 0.000 0.291 71 V C -0.013 175.906 176.094 -0.291 0.000 1.024 71 V CA -0.728 61.411 62.300 -0.269 0.000 0.861 71 V CB 1.979 33.681 31.823 -0.202 0.000 0.985 71 V HN 0.632 nan 8.190 nan 0.000 0.436 72 T N 4.582 118.877 114.554 -0.431 0.000 2.756 72 T HA 0.658 5.008 4.350 -0.001 0.000 0.290 72 T C 0.033 174.591 174.700 -0.236 0.000 0.985 72 T CA -0.195 61.692 62.100 -0.354 0.000 0.955 72 T CB 1.232 69.782 68.868 -0.529 0.000 0.930 72 T HN 0.899 nan 8.240 nan 0.000 0.451 73 A N 4.348 127.058 122.820 -0.183 0.000 2.288 73 A HA 0.781 5.100 4.320 -0.001 0.000 0.320 73 A C -0.381 177.074 177.584 -0.216 0.000 1.217 73 A CA -0.674 51.273 52.037 -0.149 0.000 0.840 73 A CB 0.254 19.178 19.000 -0.127 0.000 1.179 73 A HN 0.870 nan 8.150 nan 0.000 0.504 74 I N 2.050 122.514 120.570 -0.178 0.000 2.382 74 I HA 0.382 4.552 4.170 -0.001 0.000 0.285 74 I C -0.341 175.683 176.117 -0.154 0.000 1.007 74 I CA -0.236 60.930 61.300 -0.223 0.000 1.142 74 I CB 1.720 39.560 38.000 -0.267 0.000 1.289 74 I HN 0.702 nan 8.210 nan 0.000 0.453 75 E N 5.952 126.003 120.200 -0.248 0.000 2.224 75 E HA 0.284 4.634 4.350 -0.001 0.000 0.265 75 E C 0.331 176.963 176.600 0.053 0.000 0.878 75 E CA -0.794 55.545 56.400 -0.103 0.000 0.759 75 E CB 1.353 30.960 29.700 -0.155 0.000 1.164 75 E HN 0.546 nan 8.360 nan 0.000 0.414 76 K N 2.332 122.806 120.400 0.124 0.000 2.296 76 K HA 0.042 4.362 4.320 -0.001 0.000 0.200 76 K C 0.177 176.907 176.600 0.217 0.000 1.048 76 K CA 0.453 56.837 56.287 0.162 0.000 0.966 76 K CB 0.236 32.811 32.500 0.126 0.000 0.754 76 K HN 0.239 nan 8.250 nan 0.000 0.466 77 D N 1.528 122.072 120.400 0.240 0.000 2.456 77 D HA 0.103 4.743 4.640 -0.001 0.000 0.219 77 D C 0.653 177.096 176.300 0.237 0.000 1.126 77 D CA -0.325 53.798 54.000 0.205 0.000 0.890 77 D CB 0.726 41.634 40.800 0.180 0.000 1.025 77 D HN 0.127 nan 8.370 nan 0.000 0.511 78 L N 3.445 124.738 121.223 0.117 0.000 2.261 78 L HA -0.148 4.192 4.340 -0.001 0.000 0.216 78 L C 2.455 179.215 176.870 -0.183 0.000 1.114 78 L CA 0.750 55.466 54.840 -0.206 0.000 0.777 78 L CB -0.085 41.814 42.059 -0.267 0.000 0.910 78 L HN 0.460 nan 8.230 nan 0.000 0.440 79 R N 0.430 120.909 120.500 -0.034 0.000 2.241 79 R HA -0.164 4.175 4.340 -0.001 0.000 0.224 79 R C 1.639 177.934 176.300 -0.009 0.000 1.101 79 R CA 1.216 57.306 56.100 -0.016 0.000 0.995 79 R CB -0.353 29.963 30.300 0.028 0.000 0.870 79 R HN 0.400 nan 8.270 nan 0.000 0.463 80 L N 0.520 121.773 121.223 0.051 0.000 2.558 80 L HA 0.128 4.468 4.340 -0.001 0.000 0.225 80 L C 2.695 179.594 176.870 0.047 0.000 1.128 80 L CA 0.200 55.073 54.840 0.056 0.000 0.868 80 L CB -0.299 41.851 42.059 0.151 0.000 1.006 80 L HN 0.230 nan 8.230 nan 0.000 0.454 81 R N 1.291 121.785 120.500 -0.010 0.000 2.080 81 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 81 R C -0.506 175.770 176.300 -0.040 0.000 1.137 81 R CA 1.862 57.956 56.100 -0.010 0.000 0.943 81 R CB -1.044 28.990 30.300 -0.444 0.000 0.846 81 R HN 0.182 nan 8.270 nan 0.000 0.431 82 P HA -0.127 nan 4.420 nan 0.000 0.215 82 P C 1.420 178.536 177.300 -0.306 0.000 1.153 82 P CA 1.103 64.124 63.100 -0.131 0.000 0.853 82 P CB -0.015 31.638 31.700 -0.078 0.000 0.788 83 V N -0.553 119.060 119.914 -0.501 0.000 2.287 83 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 83 V C 2.477 178.442 176.094 -0.215 0.000 1.053 83 V CA 1.753 63.721 62.300 -0.553 0.000 1.027 83 V CB -1.255 30.334 31.823 -0.391 0.000 0.646 83 V HN 0.064 nan 8.190 nan 0.000 0.447 84 L N -0.624 120.542 121.223 -0.095 0.000 2.056 84 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 84 L C 2.547 179.414 176.870 -0.005 0.000 1.078 84 L CA 1.469 56.300 54.840 -0.016 0.000 0.749 84 L CB -0.563 41.534 42.059 0.064 0.000 0.901 84 L HN 0.363 nan 8.230 nan 0.000 0.433 85 E N -0.003 120.199 120.200 0.002 0.000 2.033 85 E HA -0.314 4.036 4.350 -0.001 0.000 0.199 85 E C 2.065 178.667 176.600 0.003 0.000 1.011 85 E CA 1.761 58.166 56.400 0.009 0.000 0.815 85 E CB -0.106 29.604 29.700 0.015 0.000 0.755 85 E HN 0.419 nan 8.360 nan 0.000 0.451 86 E N -0.022 120.177 120.200 -0.003 0.000 2.023 86 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 86 E C 2.216 178.823 176.600 0.010 0.000 1.003 86 E CA 2.178 58.595 56.400 0.028 0.000 0.809 86 E CB -0.068 29.692 29.700 0.099 0.000 0.755 86 E HN 0.370 nan 8.360 nan 0.000 0.449 87 T N -0.895 113.652 114.554 -0.011 0.000 2.833 87 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 87 T C 1.669 176.363 174.700 -0.010 0.000 1.054 87 T CA 1.017 63.110 62.100 -0.013 0.000 1.135 87 T CB -0.199 68.651 68.868 -0.030 0.000 0.869 87 T HN 0.160 nan 8.240 nan 0.000 0.466 88 L N 1.395 122.612 121.223 -0.010 0.000 2.848 88 L HA 0.347 4.687 4.340 -0.001 0.000 0.240 88 L C 0.474 177.339 176.870 -0.008 0.000 1.232 88 L CA -0.456 54.377 54.840 -0.011 0.000 1.031 88 L CB 0.125 42.175 42.059 -0.016 0.000 1.338 88 L HN 0.084 nan 8.230 nan 0.000 0.509 89 S N 0.542 116.240 115.700 -0.003 0.000 2.481 89 S HA 0.454 4.923 4.470 -0.001 0.000 0.276 89 S C 1.040 175.637 174.600 -0.004 0.000 1.247 89 S CA 0.648 58.847 58.200 -0.001 0.000 1.053 89 S CB 0.974 64.177 63.200 0.005 0.000 0.925 89 S HN 0.660 nan 8.310 nan 0.000 0.491 90 G N 2.898 111.694 108.800 -0.006 0.000 2.284 90 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.201 90 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.201 90 G C -0.579 174.314 174.900 -0.012 0.000 0.998 90 G CA -0.612 44.483 45.100 -0.007 0.000 0.651 90 G HN 0.528 nan 8.290 nan 0.000 0.489 91 L N 2.042 123.256 121.223 -0.016 0.000 2.333 91 L HA 0.672 5.011 4.340 -0.001 0.000 0.280 91 L C -2.285 174.568 176.870 -0.028 0.000 1.004 91 L CA -2.593 52.232 54.840 -0.025 0.000 0.820 91 L CB 1.241 43.282 42.059 -0.030 0.000 1.247 91 L HN -0.048 nan 8.230 nan 0.000 0.416 92 P HA 0.552 nan 4.420 nan 0.000 0.296 92 P C -0.941 176.329 177.300 -0.050 0.000 1.306 92 P CA -0.490 62.590 63.100 -0.034 0.000 0.818 92 P CB 2.274 33.955 31.700 -0.031 0.000 0.969 93 V N 3.778 123.662 119.914 -0.049 0.000 3.188 93 V HA 0.533 4.653 4.120 -0.001 0.000 0.305 93 V C -1.239 174.816 176.094 -0.066 0.000 1.232 93 V CA -1.070 61.186 62.300 -0.072 0.000 1.043 93 V CB 2.690 34.471 31.823 -0.069 0.000 1.068 93 V HN 0.380 nan 8.190 nan 0.000 0.439 94 R N 4.077 124.522 120.500 -0.091 0.000 2.265 94 R HA 0.649 4.989 4.340 -0.001 0.000 0.328 94 R C -1.194 175.049 176.300 -0.096 0.000 0.969 94 R CA -0.433 55.623 56.100 -0.073 0.000 0.832 94 R CB 1.305 31.558 30.300 -0.079 0.000 1.139 94 R HN 0.568 nan 8.270 nan 0.000 0.457 95 L N 3.637 124.816 121.223 -0.074 0.000 2.295 95 L HA 0.537 4.876 4.340 -0.001 0.000 0.285 95 L C -0.428 176.320 176.870 -0.203 0.000 1.035 95 L CA -1.039 53.693 54.840 -0.180 0.000 0.806 95 L CB 1.625 43.621 42.059 -0.105 0.000 1.214 95 L HN 0.258 nan 8.230 nan 0.000 0.426 96 V N 3.189 122.888 119.914 -0.358 0.000 2.540 96 V HA 0.412 4.532 4.120 -0.001 0.000 0.302 96 V C -0.667 175.150 176.094 -0.462 0.000 1.035 96 V CA -0.426 61.752 62.300 -0.204 0.000 0.873 96 V CB 1.890 33.683 31.823 -0.051 0.000 0.992 96 V HN 0.381 nan 8.190 nan 0.000 0.428 97 F N 3.804 123.780 119.950 0.042 0.000 2.308 97 F HA 0.702 5.229 4.527 -0.001 0.000 0.370 97 F C 0.234 176.065 175.800 0.052 0.000 1.100 97 F CA -0.076 57.949 58.000 0.042 0.000 1.108 97 F CB 1.157 40.176 39.000 0.031 0.000 1.293 97 F HN 0.470 nan 8.300 nan 0.000 0.478 98 Q N 1.815 121.685 119.800 0.117 0.000 2.426 98 Q HA 0.129 4.468 4.340 -0.001 0.000 0.278 98 Q C -1.507 174.556 176.000 0.105 0.000 1.007 98 Q CA -0.886 54.985 55.803 0.114 0.000 0.850 98 Q CB 2.177 30.989 28.738 0.124 0.000 1.427 98 Q HN 0.567 nan 8.270 nan 0.000 0.391 99 D N 1.451 121.915 120.400 0.105 0.000 2.493 99 D HA 0.021 4.661 4.640 -0.001 0.000 0.240 99 D C 0.552 176.938 176.300 0.143 0.000 1.142 99 D CA 0.893 54.959 54.000 0.111 0.000 0.872 99 D CB 1.449 42.305 40.800 0.093 0.000 1.173 99 D HN 0.723 nan 8.370 nan 0.000 0.467 100 A N 4.552 127.469 122.820 0.161 0.000 1.978 100 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 100 A C 2.288 180.109 177.584 0.395 0.000 1.170 100 A CA 1.015 53.209 52.037 0.261 0.000 0.636 100 A CB -0.260 18.855 19.000 0.191 0.000 0.810 100 A HN 0.741 nan 8.150 nan 0.000 0.448 101 L N -1.066 120.304 121.223 0.245 0.000 2.446 101 L HA 0.093 4.432 4.340 -0.001 0.000 0.219 101 L C 1.816 178.813 176.870 0.212 0.000 1.116 101 L CA 0.199 55.181 54.840 0.237 0.000 0.844 101 L CB -0.160 41.963 42.059 0.105 0.000 0.970 101 L HN 0.342 nan 8.230 nan 0.000 0.457 102 L N -1.650 119.666 121.223 0.154 0.000 2.509 102 L HA 0.001 4.341 4.340 -0.001 0.000 0.222 102 L C 0.864 177.738 176.870 0.008 0.000 1.123 102 L CA -0.232 54.654 54.840 0.077 0.000 0.856 102 L CB -0.299 41.790 42.059 0.050 0.000 0.985 102 L HN 0.095 nan 8.230 nan 0.000 0.456 103 Y N 4.021 124.234 120.300 -0.144 0.000 2.702 103 Y HA -0.001 4.549 4.550 -0.001 0.000 0.336 103 Y C -1.789 173.823 175.900 -0.481 0.000 1.235 103 Y CA -1.979 55.871 58.100 -0.418 0.000 1.492 103 Y CB 0.395 38.399 38.460 -0.760 0.000 1.308 103 Y HN -0.094 nan 8.280 nan 0.000 0.589 104 P HA 0.005 nan 4.420 nan 0.000 0.237 104 P C -0.288 176.779 177.300 -0.387 0.000 1.788 104 P CA 0.398 63.162 63.100 -0.560 0.000 1.061 104 P CB -0.552 30.847 31.700 -0.502 0.000 1.967 105 W N 2.101 123.386 121.300 -0.024 0.000 2.363 105 W HA -0.161 4.498 4.660 -0.001 0.000 0.296 105 W C 2.177 178.696 176.519 -0.000 0.000 1.212 105 W CA 0.716 58.103 57.345 0.070 0.000 1.260 105 W CB -0.380 29.138 29.460 0.096 0.000 1.131 105 W HN 0.262 nan 8.180 nan 0.000 0.530 106 E N 1.174 121.494 120.200 0.200 0.000 2.510 106 E HA -0.195 4.154 4.350 -0.001 0.000 0.202 106 E C 0.782 177.388 176.600 0.010 0.000 1.072 106 E CA 1.270 57.724 56.400 0.090 0.000 0.883 106 E CB -0.645 29.087 29.700 0.053 0.000 0.818 106 E HN 0.503 nan 8.360 nan 0.000 0.548 107 E N 0.790 120.965 120.200 -0.042 0.000 2.498 107 E HA 0.082 4.432 4.350 -0.001 0.000 0.203 107 E C 0.789 177.345 176.600 -0.073 0.000 1.013 107 E CA 0.137 56.492 56.400 -0.076 0.000 0.927 107 E CB 0.961 30.586 29.700 -0.125 0.000 1.012 107 E HN 0.227 nan 8.360 nan 0.000 0.482 108 V N 0.087 119.937 119.914 -0.108 0.000 3.096 108 V HA 0.190 4.309 4.120 -0.001 0.000 0.306 108 V C -2.521 173.517 176.094 -0.094 0.000 1.088 108 V CA -2.039 60.167 62.300 -0.157 0.000 1.129 108 V CB 0.168 31.667 31.823 -0.539 0.000 1.014 108 V HN -0.160 nan 8.190 nan 0.000 0.486 109 P HA 0.112 nan 4.420 nan 0.000 0.264 109 P C -0.394 176.857 177.300 -0.081 0.000 1.193 109 P CA 0.252 63.350 63.100 -0.003 0.000 0.763 109 P CB 0.228 31.966 31.700 0.065 0.000 0.810 110 Q N 2.390 122.151 119.800 -0.065 0.000 2.304 110 Q HA 0.220 4.559 4.340 -0.001 0.000 0.301 110 Q C 1.189 177.155 176.000 -0.058 0.000 1.063 110 Q CA 1.485 57.243 55.803 -0.076 0.000 0.947 110 Q CB -0.378 28.342 28.738 -0.030 0.000 1.201 110 Q HN 0.803 nan 8.270 nan 0.000 0.389 111 G N 2.192 110.949 108.800 -0.071 0.000 2.176 111 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.232 111 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.232 111 G C 0.064 174.964 174.900 0.001 0.000 0.986 111 G CA 0.071 45.165 45.100 -0.011 0.000 0.643 111 G HN 0.634 nan 8.290 nan 0.000 0.522 112 S N -0.377 115.253 115.700 -0.117 0.000 2.589 112 S HA 0.653 5.122 4.470 -0.001 0.000 0.265 112 S C 0.239 174.930 174.600 0.151 0.000 1.342 112 S CA 0.135 58.321 58.200 -0.022 0.000 1.005 112 S CB 1.041 64.145 63.200 -0.160 0.000 0.909 112 S HN 0.456 nan 8.310 nan 0.000 0.555 113 L N 1.397 122.852 121.223 0.386 0.000 2.342 113 L HA 0.624 4.964 4.340 -0.001 0.000 0.271 113 L C -0.677 176.598 176.870 0.675 0.000 1.008 113 L CA -0.466 54.691 54.840 0.527 0.000 0.818 113 L CB 1.345 43.630 42.059 0.377 0.000 1.296 113 L HN 0.479 nan 8.230 nan 0.000 0.427 114 L N 2.754 124.288 121.223 0.517 0.000 2.307 114 L HA 0.793 5.132 4.340 -0.001 0.000 0.284 114 L C -1.098 175.921 176.870 0.248 0.000 1.023 114 L CA -0.207 54.821 54.840 0.314 0.000 0.810 114 L CB 1.581 43.606 42.059 -0.057 0.000 1.231 114 L HN 0.325 nan 8.230 nan 0.000 0.423 115 V N 4.831 124.882 119.914 0.229 0.000 2.488 115 V HA 0.941 5.061 4.120 -0.001 0.000 0.293 115 V C -0.342 175.848 176.094 0.160 0.000 1.027 115 V CA -0.062 62.354 62.300 0.194 0.000 0.862 115 V CB 0.932 32.873 31.823 0.198 0.000 1.008 115 V HN 1.023 nan 8.190 nan 0.000 0.428 116 A N 3.696 126.615 122.820 0.165 0.000 2.594 116 A HA 0.741 5.060 4.320 -0.001 0.000 0.296 116 A C -1.124 176.554 177.584 0.156 0.000 1.061 116 A CA -0.710 51.409 52.037 0.137 0.000 0.689 116 A CB 1.648 20.704 19.000 0.094 0.000 1.280 116 A HN 0.718 nan 8.150 nan 0.000 0.406 117 N N 1.103 119.890 118.700 0.145 0.000 2.408 117 N HA 0.502 5.242 4.740 -0.001 0.000 0.257 117 N C -0.996 174.576 175.510 0.103 0.000 1.064 117 N CA 0.071 53.222 53.050 0.168 0.000 0.952 117 N CB 0.082 38.701 38.487 0.220 0.000 1.093 117 N HN 0.526 nan 8.380 nan 0.000 0.490 118 L N 4.897 126.163 121.223 0.072 0.000 2.282 118 L HA 0.514 4.853 4.340 -0.001 0.000 0.288 118 L C -1.874 174.946 176.870 -0.083 0.000 1.033 118 L CA -2.101 52.713 54.840 -0.043 0.000 0.807 118 L CB 1.499 43.476 42.059 -0.137 0.000 1.209 118 L HN 0.425 nan 8.230 nan 0.000 0.423 119 P HA -0.113 nan 4.420 nan 0.000 0.265 119 P C 0.216 177.316 177.300 -0.334 0.000 1.187 119 P CA 0.066 63.002 63.100 -0.274 0.000 0.766 119 P CB 0.390 31.771 31.700 -0.533 0.000 0.820 120 Y N 4.176 124.321 120.300 -0.257 0.000 2.102 120 Y HA -0.334 4.216 4.550 -0.001 0.000 0.280 120 Y C 2.217 178.009 175.900 -0.181 0.000 1.178 120 Y CA 2.432 60.441 58.100 -0.153 0.000 1.146 120 Y CB -0.943 37.491 38.460 -0.043 0.000 0.968 120 Y HN 0.585 nan 8.280 nan 0.000 0.504 121 H N -2.132 116.834 119.070 -0.174 0.000 2.495 121 H HA 0.000 4.556 4.556 -0.001 0.000 0.287 121 H C 2.103 177.296 175.328 -0.224 0.000 1.033 121 H CA 1.544 57.446 56.048 -0.243 0.000 1.307 121 H CB -0.491 29.227 29.762 -0.073 0.000 1.401 121 H HN 0.464 nan 8.280 nan 0.000 0.555 122 I N 0.303 120.579 120.570 -0.490 0.000 3.265 122 I HA 0.115 4.284 4.170 -0.001 0.000 0.282 122 I C 2.263 178.182 176.117 -0.329 0.000 1.207 122 I CA 0.577 61.690 61.300 -0.311 0.000 1.449 122 I CB -0.167 37.638 38.000 -0.325 0.000 1.121 122 I HN 0.442 nan 8.210 nan 0.000 0.442 123 A N 0.543 123.137 122.820 -0.377 0.000 1.865 123 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 123 A C 2.245 179.595 177.584 -0.391 0.000 1.191 123 A CA 2.703 54.511 52.037 -0.381 0.000 0.623 123 A CB -1.098 17.726 19.000 -0.293 0.000 0.826 123 A HN 0.383 nan 8.150 nan 0.000 0.444 124 T N 0.045 114.400 114.554 -0.333 0.000 2.770 124 T HA -0.035 4.315 4.350 -0.001 0.000 0.263 124 T C -0.195 174.336 174.700 -0.282 0.000 1.039 124 T CA 1.588 63.516 62.100 -0.286 0.000 1.142 124 T CB -1.095 67.630 68.868 -0.238 0.000 0.868 124 T HN 0.389 nan 8.240 nan 0.000 0.435 125 P HA -0.046 nan 4.420 nan 0.000 0.215 125 P C 1.661 178.799 177.300 -0.271 0.000 1.157 125 P CA 0.673 63.642 63.100 -0.218 0.000 0.868 125 P CB -0.172 31.430 31.700 -0.163 0.000 0.788 126 L N -0.444 120.585 121.223 -0.323 0.000 1.994 126 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 126 L C 2.251 178.786 176.870 -0.558 0.000 1.071 126 L CA 1.825 56.407 54.840 -0.431 0.000 0.745 126 L CB -1.240 40.546 42.059 -0.454 0.000 0.892 126 L HN -0.219 nan 8.230 nan 0.000 0.431 127 V N -0.505 119.064 119.914 -0.576 0.000 2.332 127 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 127 V C 2.493 178.323 176.094 -0.439 0.000 1.055 127 V CA 2.297 64.245 62.300 -0.586 0.000 1.038 127 V CB -1.258 30.187 31.823 -0.630 0.000 0.651 127 V HN 0.574 nan 8.190 nan 0.000 0.450 128 T N -0.394 113.945 114.554 -0.358 0.000 2.684 128 T HA -0.273 4.077 4.350 -0.001 0.000 0.267 128 T C 2.038 176.541 174.700 -0.327 0.000 1.036 128 T CA 2.042 63.958 62.100 -0.307 0.000 1.148 128 T CB -0.281 68.435 68.868 -0.253 0.000 0.863 128 T HN 0.430 nan 8.240 nan 0.000 0.436 129 R N 0.697 121.007 120.500 -0.316 0.000 2.083 129 R HA -0.020 4.320 4.340 -0.001 0.000 0.237 129 R C 2.371 178.485 176.300 -0.309 0.000 1.137 129 R CA 1.337 57.274 56.100 -0.271 0.000 0.951 129 R CB -0.506 29.648 30.300 -0.243 0.000 0.851 129 R HN 0.360 nan 8.270 nan 0.000 0.434 130 L N 0.396 121.341 121.223 -0.463 0.000 2.083 130 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 130 L C 2.453 179.107 176.870 -0.361 0.000 1.083 130 L CA 1.120 55.653 54.840 -0.512 0.000 0.752 130 L CB -0.515 40.938 42.059 -1.009 0.000 0.899 130 L HN 0.292 nan 8.230 nan 0.000 0.433 131 L N -0.169 120.805 121.223 -0.416 0.000 2.046 131 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 131 L C 2.612 179.081 176.870 -0.669 0.000 1.077 131 L CA 1.398 55.956 54.840 -0.471 0.000 0.747 131 L CB -0.429 41.331 42.059 -0.498 0.000 0.896 131 L HN 0.217 nan 8.230 nan 0.000 0.432 132 K N -0.412 119.643 120.400 -0.574 0.000 2.211 132 K HA -0.140 4.180 4.320 -0.001 0.000 0.203 132 K C 2.111 178.635 176.600 -0.127 0.000 1.050 132 K CA 1.728 57.798 56.287 -0.362 0.000 0.945 132 K CB -0.263 32.105 32.500 -0.219 0.000 0.732 132 K HN 0.473 nan 8.250 nan 0.000 0.451 133 T N -2.036 112.468 114.554 -0.082 0.000 2.881 133 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 133 T C 1.658 176.389 174.700 0.051 0.000 1.068 133 T CA 1.205 63.320 62.100 0.025 0.000 1.131 133 T CB -0.549 68.386 68.868 0.113 0.000 0.871 133 T HN 0.380 nan 8.240 nan 0.000 0.479 134 G N 1.388 110.213 108.800 0.042 0.000 2.166 134 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 134 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 134 G C 0.967 175.929 174.900 0.102 0.000 0.986 134 G CA 0.554 45.703 45.100 0.083 0.000 0.683 134 G HN 0.599 nan 8.290 nan 0.000 0.527 135 R N -1.444 119.140 120.500 0.141 0.000 2.282 135 R HA 0.333 4.672 4.340 -0.001 0.000 0.195 135 R C 0.412 176.692 176.300 -0.032 0.000 0.909 135 R CA -0.067 56.056 56.100 0.038 0.000 1.039 135 R CB 0.285 30.562 30.300 -0.039 0.000 1.015 135 R HN 0.384 nan 8.270 nan 0.000 0.513 136 F N -0.627 119.333 119.950 0.017 0.000 2.397 136 F HA 0.274 4.800 4.527 -0.001 0.000 0.331 136 F C 1.343 177.172 175.800 0.048 0.000 1.090 136 F CA -0.595 57.430 58.000 0.042 0.000 1.065 136 F CB 1.342 40.356 39.000 0.023 0.000 1.184 136 F HN -0.092 nan 8.300 nan 0.000 0.499 137 A N 2.696 125.644 122.820 0.214 0.000 1.970 137 A HA 0.133 4.453 4.320 -0.001 0.000 0.216 137 A C 0.796 178.480 177.584 0.167 0.000 1.170 137 A CA 0.890 53.023 52.037 0.159 0.000 0.645 137 A CB -0.013 19.059 19.000 0.120 0.000 0.816 137 A HN 0.722 nan 8.150 nan 0.000 0.447 138 R N -1.266 119.371 120.500 0.228 0.000 2.604 138 R HA 0.524 4.863 4.340 -0.001 0.000 0.261 138 R C -2.318 174.100 176.300 0.196 0.000 1.080 138 R CA -0.544 55.657 56.100 0.168 0.000 0.917 138 R CB 0.838 31.217 30.300 0.132 0.000 1.252 138 R HN 0.202 nan 8.270 nan 0.000 0.456 139 L N 4.149 125.448 121.223 0.126 0.000 2.343 139 L HA 0.598 4.937 4.340 -0.001 0.000 0.278 139 L C -0.831 176.122 176.870 0.139 0.000 0.996 139 L CA -1.161 53.769 54.840 0.150 0.000 0.831 139 L CB 2.029 44.169 42.059 0.135 0.000 1.232 139 L HN 0.241 nan 8.230 nan 0.000 0.413 140 V N 4.413 124.417 119.914 0.150 0.000 2.378 140 V HA 0.590 4.710 4.120 -0.001 0.000 0.288 140 V C -0.549 175.583 176.094 0.063 0.000 1.016 140 V CA -0.447 61.839 62.300 -0.024 0.000 0.840 140 V CB 1.183 33.026 31.823 0.033 0.000 0.994 140 V HN 0.585 nan 8.190 nan 0.000 0.431 141 F N 3.229 123.148 119.950 -0.052 0.000 2.645 141 F HA 0.755 5.282 4.527 -0.001 0.000 0.310 141 F C -1.214 174.556 175.800 -0.050 0.000 1.102 141 F CA -1.391 56.581 58.000 -0.047 0.000 0.952 141 F CB 1.389 40.341 39.000 -0.080 0.000 1.326 141 F HN 0.155 nan 8.300 nan 0.000 0.456 142 L N 3.546 124.890 121.223 0.202 0.000 2.312 142 L HA 0.834 5.174 4.340 -0.001 0.000 0.281 142 L C -0.365 176.642 176.870 0.228 0.000 1.070 142 L CA -1.113 53.816 54.840 0.149 0.000 0.805 142 L CB 1.586 43.761 42.059 0.193 0.000 1.174 142 L HN 0.762 nan 8.230 nan 0.000 0.434 143 V N 0.264 120.288 119.914 0.184 0.000 3.147 143 V HA 0.384 4.504 4.120 -0.001 0.000 0.306 143 V C -0.502 175.672 176.094 0.135 0.000 1.209 143 V CA -1.108 61.295 62.300 0.171 0.000 1.023 143 V CB 1.695 33.645 31.823 0.211 0.000 1.059 143 V HN 0.818 nan 8.190 nan 0.000 0.435 144 Q N 1.163 121.043 119.800 0.133 0.000 2.304 144 Q HA 0.052 4.392 4.340 -0.001 0.000 0.301 144 Q C 1.245 177.319 176.000 0.124 0.000 1.063 144 Q CA 0.799 56.672 55.803 0.117 0.000 0.947 144 Q CB 0.770 29.588 28.738 0.134 0.000 1.201 144 Q HN 0.865 nan 8.270 nan 0.000 0.389 145 K N 3.333 123.808 120.400 0.125 0.000 2.152 145 K HA -0.263 4.057 4.320 -0.001 0.000 0.206 145 K C 1.643 178.289 176.600 0.076 0.000 1.048 145 K CA 1.918 58.266 56.287 0.101 0.000 0.933 145 K CB 0.048 32.618 32.500 0.117 0.000 0.721 145 K HN 0.767 nan 8.250 nan 0.000 0.447 146 E N 0.407 120.659 120.200 0.087 0.000 2.106 146 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 146 E C 1.768 178.420 176.600 0.087 0.000 0.984 146 E CA 1.276 57.723 56.400 0.078 0.000 0.806 146 E CB 0.078 29.826 29.700 0.079 0.000 0.750 146 E HN 0.192 nan 8.360 nan 0.000 0.458 147 V N 1.804 121.789 119.914 0.118 0.000 2.295 147 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 147 V C 2.717 178.856 176.094 0.074 0.000 1.049 147 V CA 1.784 64.138 62.300 0.091 0.000 1.024 147 V CB -1.040 30.840 31.823 0.094 0.000 0.648 147 V HN 0.428 nan 8.190 nan 0.000 0.447 148 A N -0.097 122.771 122.820 0.081 0.000 1.908 148 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 148 A C 2.181 179.782 177.584 0.028 0.000 1.181 148 A CA 2.150 54.216 52.037 0.048 0.000 0.627 148 A CB -0.508 18.498 19.000 0.010 0.000 0.818 148 A HN 0.656 nan 8.150 nan 0.000 0.445 149 E N -0.568 119.651 120.200 0.032 0.000 2.051 149 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 149 E C 2.345 178.970 176.600 0.040 0.000 0.991 149 E CA 1.190 57.609 56.400 0.030 0.000 0.799 149 E CB -0.190 29.528 29.700 0.031 0.000 0.748 149 E HN 0.574 nan 8.360 nan 0.000 0.449 150 R N 0.450 120.970 120.500 0.034 0.000 2.080 150 R HA -0.114 4.226 4.340 -0.001 0.000 0.236 150 R C 2.401 178.703 176.300 0.002 0.000 1.137 150 R CA 1.724 57.831 56.100 0.011 0.000 0.943 150 R CB -0.336 29.956 30.300 -0.013 0.000 0.846 150 R HN 0.200 nan 8.270 nan 0.000 0.431 151 M N 0.173 119.781 119.600 0.014 0.000 2.346 151 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 151 M C 1.275 177.594 176.300 0.031 0.000 1.064 151 M CA 1.688 57.001 55.300 0.021 0.000 1.083 151 M CB -0.105 32.531 32.600 0.060 0.000 1.399 151 M HN 0.284 nan 8.290 nan 0.000 0.435 152 T N -3.389 111.188 114.554 0.037 0.000 3.111 152 T HA 0.547 4.896 4.350 -0.001 0.000 0.284 152 T C 0.509 175.255 174.700 0.077 0.000 0.983 152 T CA -0.252 61.874 62.100 0.044 0.000 0.900 152 T CB -0.021 68.855 68.868 0.013 0.000 1.132 152 T HN 0.208 nan 8.240 nan 0.000 0.531 153 A N 2.124 125.009 122.820 0.110 0.000 2.555 153 A HA 0.460 4.780 4.320 -0.001 0.000 0.233 153 A C 0.629 178.353 177.584 0.233 0.000 1.060 153 A CA -0.124 52.016 52.037 0.172 0.000 0.759 153 A CB 0.230 19.367 19.000 0.229 0.000 0.995 153 A HN 0.377 nan 8.150 nan 0.000 0.506 154 R N 1.013 121.588 120.500 0.124 0.000 2.536 154 R HA 0.385 4.724 4.340 -0.001 0.000 0.279 154 R C -2.643 173.495 176.300 -0.271 0.000 1.001 154 R CA -1.950 54.152 56.100 0.003 0.000 1.027 154 R CB 0.635 30.917 30.300 -0.029 0.000 1.096 154 R HN 0.434 nan 8.270 nan 0.000 0.502 155 P HA -0.040 nan 4.420 nan 0.000 0.266 155 P C -0.467 176.557 177.300 -0.460 0.000 1.193 155 P CA 0.592 63.039 63.100 -1.089 0.000 0.770 155 P CB 0.395 31.721 31.700 -0.624 0.000 0.836 156 K N -1.523 118.683 120.400 -0.324 0.000 3.338 156 K HA -0.102 4.218 4.320 -0.001 0.000 0.292 156 K C -0.133 176.450 176.600 -0.027 0.000 1.268 156 K CA 1.080 57.311 56.287 -0.094 0.000 0.853 156 K CB -1.979 30.465 32.500 -0.093 0.000 1.342 156 K HN 0.775 nan 8.250 nan 0.000 0.501 157 T N -3.961 110.603 114.554 0.017 0.000 2.916 157 T HA 0.533 4.882 4.350 -0.001 0.000 0.292 157 T C -2.192 172.579 174.700 0.119 0.000 1.055 157 T CA -1.711 60.422 62.100 0.056 0.000 1.009 157 T CB 2.164 71.059 68.868 0.046 0.000 1.118 157 T HN -0.324 nan 8.240 nan 0.000 0.497 158 P HA 0.102 nan 4.420 nan 0.000 0.220 158 P C 1.371 178.742 177.300 0.118 0.000 1.148 158 P CA 0.793 63.957 63.100 0.107 0.000 0.803 158 P CB -0.219 31.525 31.700 0.072 0.000 0.782 159 A N -2.126 120.762 122.820 0.113 0.000 2.167 159 A HA -0.085 4.234 4.320 -0.001 0.000 0.214 159 A C 0.750 178.403 177.584 0.116 0.000 1.151 159 A CA 0.036 52.129 52.037 0.094 0.000 0.735 159 A CB -1.339 17.706 19.000 0.075 0.000 0.802 159 A HN 0.141 nan 8.150 nan 0.000 0.467 160 Y N 0.526 120.844 120.300 0.030 0.000 2.465 160 Y HA 0.404 4.953 4.550 -0.001 0.000 0.331 160 Y C 0.857 176.727 175.900 -0.050 0.000 1.102 160 Y CA 0.867 58.981 58.100 0.024 0.000 1.358 160 Y CB 0.236 38.754 38.460 0.097 0.000 1.213 160 Y HN 0.295 nan 8.280 nan 0.000 0.525 161 G N 2.594 110.956 108.800 -0.729 0.000 2.435 161 G HA2 0.159 4.119 3.960 -0.001 0.000 0.296 161 G HA3 0.159 4.119 3.960 -0.001 0.000 0.296 161 G C -0.202 174.007 174.900 -1.153 0.000 1.240 161 G CA -0.201 44.253 45.100 -1.077 0.000 0.872 161 G HN 0.467 nan 8.290 nan 0.000 0.480 162 V N 0.379 119.706 119.914 -0.978 0.000 2.287 162 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 162 V C 2.874 178.770 176.094 -0.330 0.000 1.053 162 V CA 2.483 64.444 62.300 -0.565 0.000 1.027 162 V CB -0.735 30.892 31.823 -0.326 0.000 0.646 162 V HN 0.548 nan 8.190 nan 0.000 0.447 163 L N 0.222 121.273 121.223 -0.287 0.000 2.042 163 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 163 L C 2.492 179.262 176.870 -0.166 0.000 1.076 163 L CA 2.682 57.404 54.840 -0.197 0.000 0.749 163 L CB -1.054 40.910 42.059 -0.159 0.000 0.893 163 L HN 0.422 nan 8.230 nan 0.000 0.432 164 T N -0.143 114.274 114.554 -0.228 0.000 2.665 164 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 164 T C 1.931 176.571 174.700 -0.101 0.000 1.035 164 T CA 2.119 64.120 62.100 -0.165 0.000 1.151 164 T CB -0.476 68.214 68.868 -0.296 0.000 0.862 164 T HN 0.333 nan 8.240 nan 0.000 0.438 165 L N 0.369 121.487 121.223 -0.176 0.000 2.156 165 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 165 L C 2.784 179.806 176.870 0.253 0.000 1.095 165 L CA 0.822 55.670 54.840 0.014 0.000 0.770 165 L CB -0.378 41.615 42.059 -0.110 0.000 0.914 165 L HN 0.100 nan 8.230 nan 0.000 0.439 166 R N 0.317 120.914 120.500 0.161 0.000 2.083 166 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 166 R C 1.988 178.347 176.300 0.100 0.000 1.137 166 R CA 1.968 58.036 56.100 -0.053 0.000 0.951 166 R CB -0.968 29.162 30.300 -0.283 0.000 0.851 166 R HN 0.110 nan 8.270 nan 0.000 0.434 167 V N 0.907 120.860 119.914 0.065 0.000 2.307 167 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 167 V C 2.413 178.584 176.094 0.128 0.000 1.045 167 V CA 1.935 64.290 62.300 0.090 0.000 1.024 167 V CB -1.031 30.819 31.823 0.045 0.000 0.651 167 V HN 0.572 nan 8.190 nan 0.000 0.449 168 A N -0.416 122.477 122.820 0.121 0.000 1.978 168 A HA -0.316 4.003 4.320 -0.001 0.000 0.220 168 A C 2.085 179.747 177.584 0.130 0.000 1.170 168 A CA 2.367 54.476 52.037 0.121 0.000 0.636 168 A CB -0.867 18.213 19.000 0.133 0.000 0.810 168 A HN 0.802 nan 8.150 nan 0.000 0.448 169 H N -1.049 118.069 119.070 0.080 0.000 2.353 169 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 169 H C 1.910 177.172 175.328 -0.111 0.000 1.090 169 H CA 2.162 58.213 56.048 0.005 0.000 1.327 169 H CB -0.172 29.640 29.762 0.084 0.000 1.383 169 H HN 0.610 nan 8.280 nan 0.000 0.508 170 H N -0.810 118.294 119.070 0.056 0.000 2.512 170 H HA 0.436 4.991 4.556 -0.001 0.000 0.279 170 H C 0.307 175.618 175.328 -0.028 0.000 0.999 170 H CA 0.809 56.838 56.048 -0.031 0.000 1.283 170 H CB 0.352 30.125 29.762 0.019 0.000 1.421 170 H HN 0.430 nan 8.280 nan 0.000 0.554 171 A N 0.404 123.285 122.820 0.103 0.000 2.604 171 A HA 0.439 4.759 4.320 -0.001 0.000 0.295 171 A C -0.974 176.642 177.584 0.053 0.000 1.067 171 A CA -0.636 51.445 52.037 0.074 0.000 0.683 171 A CB 1.138 20.184 19.000 0.078 0.000 1.281 171 A HN -0.048 nan 8.150 nan 0.000 0.407 172 V N 1.108 121.045 119.914 0.038 0.000 2.488 172 V HA 0.542 4.662 4.120 -0.001 0.000 0.277 172 V C 0.722 176.829 176.094 0.021 0.000 1.046 172 V CA 0.451 62.768 62.300 0.029 0.000 0.986 172 V CB 0.825 32.660 31.823 0.020 0.000 0.989 172 V HN 1.380 nan 8.190 nan 0.000 0.475 173 A N 5.028 127.859 122.820 0.019 0.000 2.331 173 A HA 0.816 5.135 4.320 -0.001 0.000 0.320 173 A C -0.377 177.197 177.584 -0.016 0.000 1.138 173 A CA -0.676 51.362 52.037 0.001 0.000 0.790 173 A CB 0.911 19.924 19.000 0.021 0.000 1.206 173 A HN 0.858 nan 8.150 nan 0.000 0.470 174 E N 1.078 121.246 120.200 -0.053 0.000 2.272 174 E HA 0.436 4.785 4.350 -0.001 0.000 0.269 174 E C -0.905 175.631 176.600 -0.107 0.000 0.877 174 E CA -0.738 55.626 56.400 -0.061 0.000 0.755 174 E CB 2.674 32.339 29.700 -0.058 0.000 1.192 174 E HN 0.601 nan 8.360 nan 0.000 0.422 175 R N 3.371 123.819 120.500 -0.087 0.000 2.229 175 R HA 0.297 4.636 4.340 -0.001 0.000 0.332 175 R C 0.389 176.627 176.300 -0.104 0.000 0.989 175 R CA -0.072 55.955 56.100 -0.120 0.000 0.842 175 R CB 0.488 30.740 30.300 -0.080 0.000 1.119 175 R HN 0.631 nan 8.270 nan 0.000 0.456 176 L N 4.855 125.971 121.223 -0.179 0.000 2.253 176 L HA 0.275 4.615 4.340 -0.001 0.000 0.205 176 L C -0.102 176.827 176.870 0.097 0.000 1.078 176 L CA 0.492 55.288 54.840 -0.074 0.000 0.805 176 L CB 0.081 42.077 42.059 -0.106 0.000 0.963 176 L HN 0.550 nan 8.230 nan 0.000 0.459 177 F N -3.741 116.202 119.950 -0.011 0.000 2.769 177 F HA 0.426 4.952 4.527 -0.001 0.000 0.313 177 F C -1.765 174.053 175.800 0.029 0.000 1.146 177 F CA -1.609 56.397 58.000 0.010 0.000 0.934 177 F CB 0.496 39.519 39.000 0.038 0.000 1.283 177 F HN -0.294 nan 8.300 nan 0.000 0.443 178 D N 1.932 122.483 120.400 0.252 0.000 2.229 178 D HA 0.641 5.281 4.640 -0.001 0.000 0.249 178 D C -0.965 175.581 176.300 0.410 0.000 1.027 178 D CA -0.162 53.969 54.000 0.219 0.000 0.923 178 D CB 2.495 43.318 40.800 0.038 0.000 1.174 178 D HN 0.430 nan 8.370 nan 0.000 0.443 179 L N 2.339 123.800 121.223 0.397 0.000 2.362 179 L HA 0.401 4.741 4.340 -0.001 0.000 0.275 179 L C -2.249 174.826 176.870 0.342 0.000 0.998 179 L CA -1.522 53.481 54.840 0.272 0.000 0.820 179 L CB 2.106 44.225 42.059 0.101 0.000 1.270 179 L HN 0.131 nan 8.230 nan 0.000 0.415 180 P HA 0.365 nan 4.420 nan 0.000 0.281 180 P C -2.438 174.833 177.300 -0.047 0.000 1.281 180 P CA -1.802 61.210 63.100 -0.147 0.000 0.811 180 P CB 0.760 32.407 31.700 -0.089 0.000 1.154 181 P HA -0.104 nan 4.420 nan 0.000 0.219 181 P C 1.553 178.941 177.300 0.147 0.000 1.146 181 P CA 1.853 64.973 63.100 0.034 0.000 0.808 181 P CB -0.590 31.029 31.700 -0.135 0.000 0.779 182 G N -0.271 108.559 108.800 0.051 0.000 2.679 182 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.212 182 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.212 182 G C 1.473 176.401 174.900 0.047 0.000 1.137 182 G CA 0.568 45.715 45.100 0.078 0.000 0.787 182 G HN 0.312 nan 8.290 nan 0.000 0.534 183 A N -0.257 122.509 122.820 -0.090 0.000 2.067 183 A HA 0.427 4.746 4.320 -0.001 0.000 0.219 183 A C 0.500 177.799 177.584 -0.476 0.000 1.158 183 A CA 0.313 52.120 52.037 -0.383 0.000 0.661 183 A CB -0.162 18.366 19.000 -0.787 0.000 0.801 183 A HN 0.251 nan 8.150 nan 0.000 0.452 184 F N -3.094 116.894 119.950 0.063 0.000 2.575 184 F HA 0.671 5.198 4.527 -0.001 0.000 0.330 184 F C -0.524 175.389 175.800 0.187 0.000 1.056 184 F CA -1.311 56.752 58.000 0.106 0.000 0.964 184 F CB 1.371 40.381 39.000 0.016 0.000 1.258 184 F HN -0.004 nan 8.300 nan 0.000 0.484 185 F N 2.688 122.823 119.950 0.307 0.000 2.562 185 F HA 0.570 5.096 4.527 -0.001 0.000 0.319 185 F C -2.804 173.148 175.800 0.253 0.000 1.154 185 F CA -2.699 55.439 58.000 0.231 0.000 0.931 185 F CB 1.695 40.808 39.000 0.189 0.000 1.198 185 F HN 0.125 nan 8.300 nan 0.000 0.444 186 P HA 0.169 nan 4.420 nan 0.000 0.269 186 P C -2.674 174.380 177.300 -0.410 0.000 1.215 186 P CA -0.926 61.535 63.100 -1.064 0.000 0.780 186 P CB 0.038 31.373 31.700 -0.609 0.000 0.898 187 P HA 0.163 nan 4.420 nan 0.000 0.276 187 P C -2.388 174.803 177.300 -0.181 0.000 1.230 187 P CA -1.314 61.728 63.100 -0.096 0.000 0.776 187 P CB -0.440 31.227 31.700 -0.056 0.000 0.888 188 P HA 0.206 nan 4.420 nan 0.000 0.279 188 P C -0.060 177.100 177.300 -0.233 0.000 1.276 188 P CA -0.521 62.413 63.100 -0.278 0.000 0.801 188 P CB 0.927 32.370 31.700 -0.428 0.000 1.127 189 K N -0.428 119.843 120.400 -0.214 0.000 2.811 189 K HA 0.375 4.694 4.320 -0.001 0.000 0.217 189 K C 0.077 176.560 176.600 -0.196 0.000 1.115 189 K CA -0.480 55.693 56.287 -0.191 0.000 1.179 189 K CB -0.488 31.924 32.500 -0.146 0.000 0.994 189 K HN 0.294 nan 8.250 nan 0.000 0.464 190 V N -4.177 115.599 119.914 -0.230 0.000 3.159 190 V HA 0.573 4.693 4.120 -0.001 0.000 0.308 190 V C -1.294 174.689 176.094 -0.184 0.000 1.190 190 V CA -1.491 60.710 62.300 -0.166 0.000 1.037 190 V CB 0.941 32.681 31.823 -0.138 0.000 1.060 190 V HN 0.294 nan 8.190 nan 0.000 0.437 191 W N 0.970 122.252 121.300 -0.031 0.000 2.313 191 W HA 0.710 5.369 4.660 -0.001 0.000 0.328 191 W C 0.515 177.042 176.519 0.012 0.000 1.197 191 W CA 0.232 57.582 57.345 0.009 0.000 1.235 191 W CB 1.823 31.291 29.460 0.014 0.000 1.158 191 W HN 0.760 nan 8.180 nan 0.000 0.578 192 S N 1.276 117.195 115.700 0.365 0.000 2.607 192 S HA 0.713 5.182 4.470 -0.001 0.000 0.303 192 S C -0.818 173.911 174.600 0.215 0.000 1.086 192 S CA -0.885 57.462 58.200 0.244 0.000 0.995 192 S CB 1.858 65.223 63.200 0.277 0.000 1.084 192 S HN 0.315 nan 8.310 nan 0.000 0.507 193 S N 1.058 116.819 115.700 0.102 0.000 2.548 193 S HA 0.559 5.028 4.470 -0.001 0.000 0.286 193 S C -1.405 173.103 174.600 -0.153 0.000 1.098 193 S CA -0.613 57.571 58.200 -0.027 0.000 0.930 193 S CB 1.478 64.657 63.200 -0.034 0.000 1.070 193 S HN 0.556 nan 8.310 nan 0.000 0.480 194 L N 3.673 124.655 121.223 -0.401 0.000 2.257 194 L HA 0.642 4.982 4.340 -0.001 0.000 0.290 194 L C -1.073 175.489 176.870 -0.513 0.000 1.044 194 L CA -0.128 54.390 54.840 -0.536 0.000 0.810 194 L CB 0.678 42.165 42.059 -0.953 0.000 1.193 194 L HN 0.445 nan 8.230 nan 0.000 0.425 195 V N 5.868 125.419 119.914 -0.606 0.000 2.547 195 V HA 0.574 4.693 4.120 -0.001 0.000 0.299 195 V C -0.112 175.562 176.094 -0.699 0.000 1.040 195 V CA -0.731 61.170 62.300 -0.665 0.000 0.913 195 V CB 1.766 33.109 31.823 -0.801 0.000 0.992 195 V HN 0.788 nan 8.190 nan 0.000 0.449 196 R N 4.275 124.536 120.500 -0.398 0.000 2.480 196 R HA 0.695 5.034 4.340 -0.001 0.000 0.306 196 R C -1.697 174.506 176.300 -0.162 0.000 0.958 196 R CA -0.575 55.366 56.100 -0.265 0.000 0.861 196 R CB 1.160 31.376 30.300 -0.141 0.000 1.171 196 R HN 0.708 nan 8.270 nan 0.000 0.445 197 L N 3.477 124.647 121.223 -0.088 0.000 2.329 197 L HA 0.497 4.837 4.340 -0.001 0.000 0.279 197 L C -0.453 176.435 176.870 0.029 0.000 1.014 197 L CA -0.882 53.959 54.840 0.002 0.000 0.814 197 L CB 2.337 44.441 42.059 0.076 0.000 1.257 197 L HN 0.669 nan 8.230 nan 0.000 0.424 198 T N 2.711 117.285 114.554 0.033 0.000 2.963 198 T HA 0.319 4.668 4.350 -0.001 0.000 0.343 198 T C -2.497 172.237 174.700 0.057 0.000 1.146 198 T CA -1.358 60.769 62.100 0.046 0.000 1.016 198 T CB 1.247 70.133 68.868 0.030 0.000 1.046 198 T HN 0.243 nan 8.240 nan 0.000 0.496 199 P HA 0.051 nan 4.420 nan 0.000 0.266 199 P C 1.236 178.575 177.300 0.064 0.000 1.195 199 P CA -0.000 63.149 63.100 0.082 0.000 0.768 199 P CB 0.573 32.338 31.700 0.108 0.000 0.838 200 T N -0.459 114.125 114.554 0.050 0.000 3.054 200 T HA 0.185 4.534 4.350 -0.001 0.000 0.259 200 T C 1.395 176.114 174.700 0.031 0.000 1.092 200 T CA 0.813 62.929 62.100 0.027 0.000 1.121 200 T CB -0.555 68.311 68.868 -0.003 0.000 0.912 200 T HN 0.591 nan 8.240 nan 0.000 0.489 201 G N 1.254 110.083 108.800 0.050 0.000 2.218 201 G HA2 0.022 3.981 3.960 -0.001 0.000 0.216 201 G HA3 0.022 3.981 3.960 -0.001 0.000 0.216 201 G C 0.360 175.293 174.900 0.054 0.000 0.994 201 G CA -0.165 44.967 45.100 0.055 0.000 0.637 201 G HN 1.145 nan 8.290 nan 0.000 0.505 202 A N 0.887 123.717 122.820 0.017 0.000 2.566 202 A HA 0.571 4.890 4.320 -0.001 0.000 0.245 202 A C 0.848 178.515 177.584 0.139 0.000 1.056 202 A CA 0.608 52.628 52.037 -0.029 0.000 0.757 202 A CB 0.088 18.907 19.000 -0.302 0.000 0.979 202 A HN 0.844 nan 8.150 nan 0.000 0.508 203 L N 1.141 122.470 121.223 0.177 0.000 2.544 203 L HA 0.320 4.659 4.340 -0.001 0.000 0.256 203 L C 0.660 177.778 176.870 0.415 0.000 1.097 203 L CA -1.104 53.906 54.840 0.283 0.000 0.812 203 L CB 0.305 42.466 42.059 0.171 0.000 1.440 203 L HN 0.678 nan 8.230 nan 0.000 0.496 204 D N 0.440 121.073 120.400 0.388 0.000 2.478 204 D HA -0.065 4.575 4.640 -0.001 0.000 0.234 204 D C -0.721 175.690 176.300 0.184 0.000 1.154 204 D CA 0.436 54.599 54.000 0.272 0.000 0.874 204 D CB 0.558 41.453 40.800 0.159 0.000 1.198 204 D HN 0.359 nan 8.370 nan 0.000 0.455 205 D N 3.049 123.497 120.400 0.079 0.000 2.434 205 D HA 0.253 4.893 4.640 -0.001 0.000 0.275 205 D C -2.015 174.357 176.300 0.120 0.000 1.172 205 D CA -1.967 52.074 54.000 0.069 0.000 0.916 205 D CB 1.302 42.091 40.800 -0.018 0.000 1.041 205 D HN 0.062 nan 8.370 nan 0.000 0.501 206 P HA -0.062 nan 4.420 nan 0.000 0.215 206 P C 1.456 178.807 177.300 0.085 0.000 1.153 206 P CA 1.135 64.295 63.100 0.100 0.000 0.853 206 P CB 0.295 32.032 31.700 0.063 0.000 0.788 207 G N 0.002 108.833 108.800 0.052 0.000 2.440 207 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 207 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 207 G C 1.479 176.379 174.900 0.001 0.000 1.154 207 G CA 0.720 45.841 45.100 0.035 0.000 0.767 207 G HN 0.239 nan 8.290 nan 0.000 0.552 208 L N -0.490 120.696 121.223 -0.062 0.000 2.046 208 L HA 0.155 4.494 4.340 -0.001 0.000 0.208 208 L C 2.477 179.104 176.870 -0.405 0.000 1.077 208 L CA 1.602 56.301 54.840 -0.234 0.000 0.747 208 L CB -0.561 41.279 42.059 -0.365 0.000 0.896 208 L HN 0.209 nan 8.230 nan 0.000 0.432 209 F N -0.397 119.482 119.950 -0.119 0.000 2.325 209 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 209 F C 2.475 178.234 175.800 -0.068 0.000 1.090 209 F CA 0.812 58.736 58.000 -0.127 0.000 1.392 209 F CB -0.290 38.623 39.000 -0.146 0.000 1.053 209 F HN 0.007 nan 8.300 nan 0.000 0.521 210 R N -0.214 120.333 120.500 0.078 0.000 2.081 210 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 210 R C 2.126 178.475 176.300 0.082 0.000 1.131 210 R CA 1.395 57.544 56.100 0.081 0.000 0.960 210 R CB -0.841 29.510 30.300 0.085 0.000 0.856 210 R HN 0.258 nan 8.270 nan 0.000 0.436 211 L N 0.852 122.102 121.223 0.045 0.000 1.994 211 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 211 L C 2.131 178.951 176.870 -0.084 0.000 1.071 211 L CA 1.593 56.449 54.840 0.026 0.000 0.745 211 L CB -0.447 41.624 42.059 0.019 0.000 0.892 211 L HN -0.110 nan 8.230 nan 0.000 0.431 212 V N 0.334 120.101 119.914 -0.246 0.000 2.287 212 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 212 V C 2.582 178.644 176.094 -0.053 0.000 1.053 212 V CA 2.153 64.208 62.300 -0.408 0.000 1.027 212 V CB -0.791 30.640 31.823 -0.653 0.000 0.646 212 V HN 0.537 nan 8.190 nan 0.000 0.447 213 E N 0.485 120.689 120.200 0.006 0.000 2.085 213 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 213 E C 2.343 179.000 176.600 0.096 0.000 0.994 213 E CA 1.492 57.934 56.400 0.070 0.000 0.801 213 E CB -0.374 29.364 29.700 0.063 0.000 0.743 213 E HN 0.619 nan 8.360 nan 0.000 0.453 214 A N 1.807 124.676 122.820 0.082 0.000 1.902 214 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 214 A C 2.484 180.090 177.584 0.037 0.000 1.181 214 A CA 1.705 53.794 52.037 0.087 0.000 0.623 214 A CB -0.634 18.465 19.000 0.166 0.000 0.818 214 A HN 0.286 nan 8.150 nan 0.000 0.443 215 A N -1.355 121.463 122.820 -0.002 0.000 1.948 215 A HA -0.061 4.258 4.320 -0.001 0.000 0.220 215 A C 1.633 179.118 177.584 -0.165 0.000 1.177 215 A CA 1.529 53.523 52.037 -0.071 0.000 0.636 215 A CB -0.645 18.356 19.000 0.001 0.000 0.815 215 A HN 0.508 nan 8.150 nan 0.000 0.449 216 F N -0.547 119.399 119.950 -0.007 0.000 2.641 216 F HA 0.270 4.796 4.527 -0.001 0.000 0.302 216 F C 2.084 177.888 175.800 0.007 0.000 1.098 216 F CA 0.134 58.137 58.000 0.006 0.000 1.318 216 F CB 0.122 39.103 39.000 -0.032 0.000 1.035 216 F HN 0.250 nan 8.300 nan 0.000 0.551 217 G N -0.611 108.263 108.800 0.123 0.000 2.396 217 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.214 217 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.214 217 G C 1.137 176.078 174.900 0.068 0.000 1.166 217 G CA 0.316 45.471 45.100 0.092 0.000 0.793 217 G HN -0.080 nan 8.290 nan 0.000 0.533 218 K N 1.276 121.703 120.400 0.045 0.000 2.385 218 K HA 0.205 4.524 4.320 -0.001 0.000 0.229 218 K C 1.158 177.773 176.600 0.025 0.000 1.089 218 K CA -0.567 55.739 56.287 0.032 0.000 1.060 218 K CB 0.543 33.055 32.500 0.020 0.000 1.698 218 K HN 0.161 nan 8.250 nan 0.000 0.469 219 R N 0.290 120.820 120.500 0.049 0.000 2.261 219 R HA -0.031 4.308 4.340 -0.001 0.000 0.236 219 R C 1.310 177.632 176.300 0.036 0.000 1.141 219 R CA 0.842 56.977 56.100 0.059 0.000 1.001 219 R CB -0.169 30.189 30.300 0.097 0.000 0.866 219 R HN 0.103 nan 8.270 nan 0.000 0.468 220 R N 0.313 120.828 120.500 0.024 0.000 2.359 220 R HA 0.215 4.554 4.340 -0.001 0.000 0.231 220 R C -0.260 176.042 176.300 0.003 0.000 0.913 220 R CA 0.111 56.221 56.100 0.016 0.000 1.075 220 R CB 0.310 30.621 30.300 0.018 0.000 1.087 220 R HN 0.012 nan 8.270 nan 0.000 0.515 221 K N 0.589 120.985 120.400 -0.006 0.000 2.238 221 K HA 0.211 4.530 4.320 -0.001 0.000 0.239 221 K C -0.009 176.572 176.600 -0.032 0.000 0.987 221 K CA -0.484 55.794 56.287 -0.015 0.000 0.857 221 K CB 1.443 33.936 32.500 -0.012 0.000 1.154 221 K HN 0.028 nan 8.250 nan 0.000 0.439 222 T N -0.771 113.763 114.554 -0.033 0.000 2.856 222 T HA -0.070 4.280 4.350 -0.001 0.000 0.329 222 T C 1.444 176.105 174.700 -0.065 0.000 1.094 222 T CA -0.242 61.830 62.100 -0.047 0.000 1.112 222 T CB 0.281 69.124 68.868 -0.041 0.000 1.009 222 T HN 0.404 nan 8.240 nan 0.000 0.550 223 L N 1.716 122.886 121.223 -0.089 0.000 2.046 223 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 223 L C 2.275 179.091 176.870 -0.090 0.000 1.077 223 L CA 1.593 56.367 54.840 -0.109 0.000 0.747 223 L CB -1.490 40.487 42.059 -0.136 0.000 0.896 223 L HN 0.800 nan 8.230 nan 0.000 0.432 224 L N -0.004 121.175 121.223 -0.074 0.000 2.013 224 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 224 L C 2.032 178.883 176.870 -0.032 0.000 1.073 224 L CA 2.390 57.198 54.840 -0.053 0.000 0.753 224 L CB -0.964 41.071 42.059 -0.040 0.000 0.890 224 L HN 0.502 nan 8.230 nan 0.000 0.432 225 N N -1.127 117.557 118.700 -0.027 0.000 2.376 225 N HA 0.033 4.773 4.740 -0.001 0.000 0.177 225 N C 1.755 177.262 175.510 -0.006 0.000 1.024 225 N CA 0.686 53.730 53.050 -0.011 0.000 0.893 225 N CB -0.143 38.338 38.487 -0.010 0.000 0.980 225 N HN 0.483 nan 8.380 nan 0.000 0.439 226 A N 1.359 124.166 122.820 -0.022 0.000 1.872 226 A HA -0.023 4.297 4.320 -0.001 0.000 0.214 226 A C 2.085 179.666 177.584 -0.004 0.000 1.187 226 A CA 0.838 52.865 52.037 -0.016 0.000 0.614 226 A CB -0.673 18.300 19.000 -0.046 0.000 0.826 226 A HN 0.132 nan 8.150 nan 0.000 0.442 227 L N -0.652 120.544 121.223 -0.045 0.000 2.046 227 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 227 L C 3.115 180.051 176.870 0.109 0.000 1.077 227 L CA 1.095 55.903 54.840 -0.054 0.000 0.747 227 L CB -0.678 41.233 42.059 -0.247 0.000 0.896 227 L HN 0.466 nan 8.230 nan 0.000 0.432 228 A N 0.330 123.190 122.820 0.066 0.000 1.883 228 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 228 A C 2.473 180.109 177.584 0.087 0.000 1.186 228 A CA 1.726 53.816 52.037 0.088 0.000 0.624 228 A CB -0.768 18.259 19.000 0.047 0.000 0.822 228 A HN 0.399 nan 8.150 nan 0.000 0.444 229 A N -0.815 122.042 122.820 0.063 0.000 2.186 229 A HA 0.238 4.558 4.320 -0.001 0.000 0.219 229 A C 1.994 179.622 177.584 0.074 0.000 1.159 229 A CA 1.721 53.791 52.037 0.055 0.000 0.680 229 A CB -0.603 18.420 19.000 0.039 0.000 0.787 229 A HN 1.119 nan 8.150 nan 0.000 0.467 230 A N -2.452 120.441 122.820 0.123 0.000 2.348 230 A HA 0.469 4.788 4.320 -0.001 0.000 0.224 230 A C 1.619 179.279 177.584 0.125 0.000 1.227 230 A CA 1.024 53.150 52.037 0.148 0.000 0.885 230 A CB -0.372 18.770 19.000 0.238 0.000 0.933 230 A HN 1.734 nan 8.150 nan 0.000 0.506 231 G N -1.951 106.912 108.800 0.105 0.000 2.179 231 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 231 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 231 G C -0.014 174.876 174.900 -0.017 0.000 0.990 231 G CA -0.034 45.076 45.100 0.018 0.000 0.646 231 G HN 0.392 nan 8.290 nan 0.000 0.517 232 Y N 1.653 121.957 120.300 0.006 0.000 2.526 232 Y HA 0.401 4.952 4.550 0.001 0.000 0.330 232 Y C -1.585 174.316 175.900 0.002 0.000 1.156 232 Y CA -1.380 56.723 58.100 0.005 0.000 1.419 232 Y CB 0.571 39.035 38.460 0.007 0.000 1.250 232 Y HN 0.013 nan 8.280 nan 0.000 0.540 233 P HA -0.012 nan 4.420 nan 0.000 0.267 233 P C 0.357 177.704 177.300 0.078 0.000 1.209 233 P CA -0.039 63.099 63.100 0.064 0.000 0.763 233 P CB 0.866 32.587 31.700 0.035 0.000 0.816 234 K N 3.298 123.730 120.400 0.053 0.000 2.001 234 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 234 K C 1.818 178.436 176.600 0.029 0.000 1.048 234 K CA 1.545 57.858 56.287 0.042 0.000 0.932 234 K CB -0.417 32.100 32.500 0.028 0.000 0.715 234 K HN 0.465 nan 8.250 nan 0.000 0.437 235 A N 1.215 124.049 122.820 0.022 0.000 2.019 235 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 235 A C 1.978 179.572 177.584 0.017 0.000 1.164 235 A CA 1.536 53.581 52.037 0.014 0.000 0.644 235 A CB -0.401 18.605 19.000 0.010 0.000 0.805 235 A HN 0.292 nan 8.150 nan 0.000 0.449 236 R N -0.118 120.400 120.500 0.030 0.000 2.092 236 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 236 R C 1.639 177.959 176.300 0.033 0.000 1.119 236 R CA 2.044 58.165 56.100 0.035 0.000 0.970 236 R CB -0.855 29.476 30.300 0.052 0.000 0.864 236 R HN 0.223 nan 8.270 nan 0.000 0.440 237 V N 1.082 121.020 119.914 0.039 0.000 2.427 237 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 237 V C 1.990 178.077 176.094 -0.013 0.000 1.051 237 V CA 2.166 64.471 62.300 0.008 0.000 1.048 237 V CB -0.536 31.288 31.823 0.002 0.000 0.666 237 V HN 0.408 nan 8.190 nan 0.000 0.456 238 E N 0.103 120.299 120.200 -0.007 0.000 2.051 238 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 238 E C 2.306 178.896 176.600 -0.017 0.000 0.991 238 E CA 1.363 57.753 56.400 -0.016 0.000 0.799 238 E CB -0.197 29.497 29.700 -0.010 0.000 0.748 238 E HN 0.687 nan 8.360 nan 0.000 0.449 239 E N 0.907 121.102 120.200 -0.009 0.000 2.058 239 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 239 E C 2.083 178.674 176.600 -0.014 0.000 0.997 239 E CA 1.257 57.651 56.400 -0.008 0.000 0.801 239 E CB -0.108 29.592 29.700 -0.000 0.000 0.746 239 E HN 0.220 nan 8.360 nan 0.000 0.450 240 A N 0.632 123.444 122.820 -0.014 0.000 1.933 240 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 240 A C 2.111 179.671 177.584 -0.040 0.000 1.175 240 A CA 1.140 53.164 52.037 -0.021 0.000 0.628 240 A CB -0.448 18.543 19.000 -0.016 0.000 0.814 240 A HN 0.289 nan 8.150 nan 0.000 0.444 241 L N -0.106 121.088 121.223 -0.048 0.000 2.109 241 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 241 L C 2.642 179.482 176.870 -0.051 0.000 1.086 241 L CA 2.225 57.027 54.840 -0.064 0.000 0.760 241 L CB -0.596 41.422 42.059 -0.068 0.000 0.910 241 L HN 0.648 nan 8.230 nan 0.000 0.437 242 R N -0.888 119.590 120.500 -0.037 0.000 2.161 242 R HA 0.138 4.477 4.340 -0.001 0.000 0.213 242 R C 2.075 178.358 176.300 -0.029 0.000 1.055 242 R CA 1.053 57.134 56.100 -0.032 0.000 0.996 242 R CB -0.839 29.445 30.300 -0.025 0.000 0.901 242 R HN 0.096 nan 8.270 nan 0.000 0.456 243 A N 1.723 124.528 122.820 -0.026 0.000 1.930 243 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 243 A C 2.090 179.657 177.584 -0.027 0.000 1.175 243 A CA 0.941 52.965 52.037 -0.022 0.000 0.627 243 A CB -0.469 18.521 19.000 -0.017 0.000 0.815 243 A HN 0.314 nan 8.150 nan 0.000 0.443 244 L N -0.642 120.559 121.223 -0.036 0.000 2.622 244 L HA 0.116 4.455 4.340 -0.001 0.000 0.233 244 L C 1.551 178.393 176.870 -0.048 0.000 1.156 244 L CA 0.458 55.271 54.840 -0.045 0.000 0.866 244 L CB -0.512 41.510 42.059 -0.062 0.000 0.980 244 L HN 0.569 nan 8.230 nan 0.000 0.448 245 G N 0.865 109.640 108.800 -0.042 0.000 2.246 245 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.273 245 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.273 245 G C -0.032 174.839 174.900 -0.049 0.000 1.055 245 G CA -0.041 45.035 45.100 -0.040 0.000 0.851 245 G HN 0.252 nan 8.290 nan 0.000 0.500 246 L N 0.091 121.279 121.223 -0.058 0.000 2.343 246 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 246 L C -1.679 175.155 176.870 -0.059 0.000 1.056 246 L CA -2.439 52.359 54.840 -0.070 0.000 0.804 246 L CB 1.336 43.338 42.059 -0.095 0.000 1.203 246 L HN -0.094 nan 8.230 nan 0.000 0.440 247 P HA 0.070 nan 4.420 nan 0.000 0.268 247 P C -2.016 175.254 177.300 -0.050 0.000 1.204 247 P CA -1.050 62.021 63.100 -0.048 0.000 0.768 247 P CB 0.070 31.742 31.700 -0.046 0.000 0.842 248 P HA -0.169 nan 4.420 nan 0.000 0.217 248 P C 0.524 177.799 177.300 -0.042 0.000 1.148 248 P CA 1.637 64.714 63.100 -0.039 0.000 0.834 248 P CB 0.150 31.832 31.700 -0.029 0.000 0.783 249 R N -0.693 119.782 120.500 -0.041 0.000 2.552 249 R HA 0.246 4.586 4.340 -0.001 0.000 0.314 249 R C 0.435 176.706 176.300 -0.050 0.000 1.041 249 R CA -0.416 55.660 56.100 -0.040 0.000 1.076 249 R CB 0.172 30.453 30.300 -0.031 0.000 1.290 249 R HN 0.054 nan 8.270 nan 0.000 0.563 250 V N 1.745 121.621 119.914 -0.063 0.000 2.872 250 V HA 0.024 4.143 4.120 -0.001 0.000 0.307 250 V C 0.272 176.316 176.094 -0.083 0.000 1.072 250 V CA 0.235 62.490 62.300 -0.075 0.000 1.148 250 V CB 0.547 32.313 31.823 -0.095 0.000 0.954 250 V HN 0.297 nan 8.190 nan 0.000 0.490 251 R N 4.134 124.586 120.500 -0.080 0.000 2.643 251 R HA 0.627 4.967 4.340 -0.001 0.000 0.272 251 R C 1.226 177.453 176.300 -0.121 0.000 0.995 251 R CA -0.146 55.901 56.100 -0.089 0.000 1.032 251 R CB 1.226 31.494 30.300 -0.054 0.000 1.126 251 R HN 0.838 nan 8.270 nan 0.000 0.505 252 A N 1.798 124.502 122.820 -0.192 0.000 1.940 252 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 252 A C 1.581 179.117 177.584 -0.079 0.000 1.176 252 A CA 1.898 53.762 52.037 -0.287 0.000 0.631 252 A CB -0.557 17.964 19.000 -0.799 0.000 0.814 252 A HN 0.892 nan 8.150 nan 0.000 0.446 253 E N 0.176 120.394 120.200 0.030 0.000 2.472 253 E HA -0.129 4.220 4.350 -0.001 0.000 0.200 253 E C 1.265 177.950 176.600 0.142 0.000 1.046 253 E CA 1.061 57.701 56.400 0.400 0.000 0.871 253 E CB -0.248 29.652 29.700 0.334 0.000 0.806 253 E HN 0.771 nan 8.360 nan 0.000 0.533 254 E N 0.335 120.552 120.200 0.028 0.000 2.435 254 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 254 E C -0.289 176.270 176.600 -0.067 0.000 1.029 254 E CA -0.033 56.334 56.400 -0.056 0.000 0.865 254 E CB 0.247 29.903 29.700 -0.073 0.000 0.833 254 E HN 0.149 nan 8.360 nan 0.000 0.510 255 L N 2.509 123.713 121.223 -0.031 0.000 2.292 255 L HA 0.137 4.477 4.340 -0.001 0.000 0.284 255 L C 0.164 177.142 176.870 0.180 0.000 1.065 255 L CA -0.470 54.291 54.840 -0.132 0.000 0.806 255 L CB 0.890 42.511 42.059 -0.731 0.000 1.175 255 L HN -0.016 nan 8.230 nan 0.000 0.431 256 D N 1.624 122.095 120.400 0.118 0.000 2.506 256 D HA 0.109 4.749 4.640 -0.001 0.000 0.272 256 D C 0.980 177.466 176.300 0.309 0.000 1.214 256 D CA -0.623 53.534 54.000 0.262 0.000 1.067 256 D CB 0.483 41.358 40.800 0.126 0.000 1.117 256 D HN 0.268 nan 8.370 nan 0.000 0.578 257 L N -0.154 121.245 121.223 0.293 0.000 2.046 257 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 257 L C 1.906 178.883 176.870 0.179 0.000 1.077 257 L CA 1.944 56.943 54.840 0.264 0.000 0.747 257 L CB -0.976 41.198 42.059 0.191 0.000 0.896 257 L HN 0.454 nan 8.230 nan 0.000 0.432 258 E N 0.163 120.430 120.200 0.112 0.000 2.058 258 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 258 E C 2.240 178.853 176.600 0.022 0.000 0.997 258 E CA 1.563 57.999 56.400 0.059 0.000 0.801 258 E CB -0.717 29.005 29.700 0.037 0.000 0.746 258 E HN 0.607 nan 8.360 nan 0.000 0.450 259 A N 0.394 123.201 122.820 -0.022 0.000 1.908 259 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 259 A C 1.975 179.446 177.584 -0.188 0.000 1.181 259 A CA 1.340 53.299 52.037 -0.129 0.000 0.627 259 A CB -0.830 18.045 19.000 -0.208 0.000 0.818 259 A HN 0.219 nan 8.150 nan 0.000 0.445 260 F N -0.180 119.762 119.950 -0.014 0.000 2.171 260 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 260 F C 2.531 178.289 175.800 -0.070 0.000 1.090 260 F CA 1.596 59.564 58.000 -0.053 0.000 1.293 260 F CB -0.305 38.652 39.000 -0.073 0.000 1.013 260 F HN 0.124 nan 8.300 nan 0.000 0.486 261 R N -0.194 120.371 120.500 0.109 0.000 2.075 261 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 261 R C 2.270 178.585 176.300 0.025 0.000 1.126 261 R CA 1.197 57.328 56.100 0.052 0.000 0.963 261 R CB -0.285 30.046 30.300 0.051 0.000 0.858 261 R HN 0.220 nan 8.270 nan 0.000 0.435 262 R N 0.223 120.725 120.500 0.004 0.000 2.115 262 R HA -0.089 4.250 4.340 -0.001 0.000 0.230 262 R C 2.194 178.482 176.300 -0.021 0.000 1.111 262 R CA 0.828 56.920 56.100 -0.013 0.000 0.976 262 R CB -0.331 29.951 30.300 -0.029 0.000 0.870 262 R HN 0.130 nan 8.270 nan 0.000 0.445 263 L N 1.239 122.439 121.223 -0.038 0.000 2.044 263 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 263 L C 2.470 179.341 176.870 0.002 0.000 1.075 263 L CA 1.651 56.465 54.840 -0.044 0.000 0.747 263 L CB -0.477 41.520 42.059 -0.104 0.000 0.903 263 L HN -0.037 nan 8.230 nan 0.000 0.435 264 R N 0.235 120.754 120.500 0.031 0.000 2.096 264 R HA -0.191 4.149 4.340 -0.001 0.000 0.240 264 R C 1.998 178.321 176.300 0.039 0.000 1.139 264 R CA 2.071 58.198 56.100 0.044 0.000 0.952 264 R CB -0.506 29.814 30.300 0.033 0.000 0.854 264 R HN 0.553 nan 8.270 nan 0.000 0.436 265 E N -0.927 119.288 120.200 0.025 0.000 2.077 265 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 265 E C 1.932 178.544 176.600 0.021 0.000 0.989 265 E CA 1.356 57.769 56.400 0.022 0.000 0.800 265 E CB -0.452 29.258 29.700 0.016 0.000 0.746 265 E HN 0.561 nan 8.360 nan 0.000 0.452 266 G N 1.078 109.886 108.800 0.014 0.000 2.471 266 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.219 266 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.219 266 G C 1.490 176.408 174.900 0.029 0.000 1.125 266 G CA 0.233 45.341 45.100 0.012 0.000 0.775 266 G HN 0.138 nan 8.290 nan 0.000 0.548 267 L N 0.260 121.513 121.223 0.049 0.000 2.667 267 L HA 0.231 4.570 4.340 -0.001 0.000 0.232 267 L C 0.378 177.307 176.870 0.097 0.000 1.138 267 L CA -0.409 54.488 54.840 0.095 0.000 0.921 267 L CB 0.167 42.317 42.059 0.153 0.000 1.180 267 L HN -0.027 nan 8.230 nan 0.000 0.487 268 E N 1.800 122.038 120.200 0.063 0.000 2.752 268 E HA -0.016 4.333 4.350 -0.001 0.000 0.241 268 E C 1.177 177.799 176.600 0.036 0.000 1.016 268 E CA 1.137 57.566 56.400 0.048 0.000 0.952 268 E CB 0.348 30.069 29.700 0.033 0.000 0.921 268 E HN 0.451 nan 8.360 nan 0.000 0.515 269 G N 3.075 111.891 108.800 0.027 0.000 2.176 269 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.232 269 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.232 269 G C 1.126 176.020 174.900 -0.011 0.000 0.986 269 G CA 0.644 45.747 45.100 0.005 0.000 0.643 269 G HN 0.661 nan 8.290 nan 0.000 0.522 270 A N -0.846 121.972 122.820 -0.003 0.000 1.917 270 A HA 0.377 4.696 4.320 -0.001 0.000 0.219 270 A C 1.704 179.220 177.584 -0.114 0.000 1.182 270 A CA 2.466 54.488 52.037 -0.026 0.000 0.633 270 A CB -0.175 18.867 19.000 0.070 0.000 0.819 270 A HN 1.477 nan 8.150 nan 0.000 0.448 271 V N 0.000 119.800 119.914 -0.189 0.000 2.409 271 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 271 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 271 V CB 0.000 31.760 31.823 -0.106 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556