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 1nbv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQPVETGGG LVQPKGSLKL ScAASGFSFN TNAMNWVRQA PGKGLEWVAR DATA SEQUENCE IRSKSNNYAT YYADSVKDRF TISRDDSQNM LYLQMNNLKT EDTAMYYcVR DATA SEQUENCE DQTGTAWFAY WGQGTLVTVS AAKTTPPSVY PLAPGCGDTT GSSVTLGcLV DATA SEQUENCE KGYFPESVTV TWNSGSLSSS VHTFPALLQS GLYTMSSSVT VPSSTWPSQT DATA SEQUENCE VTcSVAHPAS STTVDKKLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.536 176.600 -0.106 0.000 1.382 1 E CA 0.000 56.522 56.400 0.204 0.000 0.976 1 E CB 0.000 29.788 29.700 0.147 0.000 0.812 2 V N 1.556 121.350 119.914 -0.199 0.000 3.877 2 V HA 0.062 4.176 4.120 -0.011 0.000 0.231 2 V C -1.318 174.629 176.094 -0.244 0.000 1.609 2 V CA -0.239 61.896 62.300 -0.275 0.000 1.014 2 V CB 1.026 32.623 31.823 -0.377 0.000 1.009 2 V HN 0.831 nan 8.190 nan 0.000 0.511 3 Q N 4.748 124.504 119.800 -0.073 0.000 2.288 3 Q HA 0.639 4.972 4.340 -0.011 0.000 0.254 3 Q C -2.703 173.284 176.000 -0.023 0.000 0.932 3 Q CA -1.823 53.987 55.803 0.012 0.000 0.902 3 Q CB 1.522 30.294 28.738 0.058 0.000 1.203 3 Q HN 0.405 nan 8.270 nan 0.000 0.415 4 P HA 0.032 nan 4.420 nan 0.000 0.271 4 P C -1.074 176.233 177.300 0.012 0.000 1.216 4 P CA -0.163 62.924 63.100 -0.021 0.000 0.771 4 P CB 0.832 32.498 31.700 -0.057 0.000 0.864 5 V N 3.298 123.211 119.914 -0.002 0.000 2.417 5 V HA 0.396 4.510 4.120 -0.011 0.000 0.291 5 V C 0.159 176.278 176.094 0.042 0.000 1.024 5 V CA -0.621 61.695 62.300 0.026 0.000 0.861 5 V CB 1.435 33.264 31.823 0.010 0.000 0.985 5 V HN 0.414 nan 8.190 nan 0.000 0.436 6 E N 2.164 122.423 120.200 0.099 0.000 2.221 6 E HA 0.816 5.160 4.350 -0.011 0.000 0.268 6 E C -0.210 176.481 176.600 0.151 0.000 0.933 6 E CA -0.585 55.928 56.400 0.189 0.000 0.809 6 E CB 2.107 31.992 29.700 0.309 0.000 1.190 6 E HN 0.944 nan 8.360 nan 0.000 0.406 7 T N -1.432 113.218 114.554 0.161 0.000 2.889 7 T HA 0.786 5.129 4.350 -0.011 0.000 0.315 7 T C 0.216 174.958 174.700 0.071 0.000 1.291 7 T CA -0.513 61.643 62.100 0.094 0.000 1.028 7 T CB 1.567 70.474 68.868 0.065 0.000 1.235 7 T HN 0.986 nan 8.240 nan 0.000 0.491 8 G N -0.270 108.550 108.800 0.034 0.000 2.526 8 G HA2 0.514 4.468 3.960 -0.011 0.000 0.250 8 G HA3 0.514 4.468 3.960 -0.011 0.000 0.250 8 G C 0.368 175.255 174.900 -0.020 0.000 1.289 8 G CA 0.383 45.480 45.100 -0.005 0.000 0.947 8 G HN 2.850 nan 8.290 nan 0.000 0.517 9 G N -2.004 106.760 108.800 -0.059 0.000 2.860 9 G HA2 0.493 4.447 3.960 -0.011 0.000 0.553 9 G HA3 0.493 4.447 3.960 -0.011 0.000 0.553 9 G C 1.148 176.039 174.900 -0.014 0.000 1.439 9 G CA 0.830 45.898 45.100 -0.053 0.000 0.879 9 G HN 3.224 nan 8.290 nan 0.000 0.545 10 G N -1.838 106.964 108.800 0.004 0.000 2.302 10 G HA2 0.461 4.415 3.960 -0.011 0.000 0.264 10 G HA3 0.461 4.415 3.960 -0.011 0.000 0.264 10 G C -0.530 174.392 174.900 0.038 0.000 1.335 10 G CA -0.267 44.844 45.100 0.018 0.000 0.982 10 G HN 1.485 nan 8.290 nan 0.000 0.473 11 L N 0.205 121.462 121.223 0.056 0.000 2.416 11 L HA 0.615 4.949 4.340 -0.011 0.000 0.272 11 L C 0.147 177.050 176.870 0.055 0.000 1.161 11 L CA -0.312 54.584 54.840 0.094 0.000 0.845 11 L CB 1.086 43.231 42.059 0.143 0.000 1.119 11 L HN 0.491 nan 8.230 nan 0.000 0.464 12 V N 2.346 122.291 119.914 0.052 0.000 3.147 12 V HA 0.253 4.366 4.120 -0.011 0.000 0.299 12 V C -0.641 175.467 176.094 0.024 0.000 1.302 12 V CA -0.914 61.396 62.300 0.017 0.000 1.015 12 V CB 2.289 34.103 31.823 -0.016 0.000 1.086 12 V HN 0.647 nan 8.190 nan 0.000 0.437 13 Q N 1.924 121.727 119.800 0.004 0.000 2.212 13 Q HA 0.428 4.761 4.340 -0.011 0.000 0.238 13 Q C -2.479 173.518 176.000 -0.003 0.000 0.955 13 Q CA -1.714 54.087 55.803 -0.003 0.000 0.906 13 Q CB 1.756 30.485 28.738 -0.016 0.000 1.215 13 Q HN 0.404 nan 8.270 nan 0.000 0.478 14 P HA -0.003 nan 4.420 nan 0.000 0.269 14 P C -0.398 176.898 177.300 -0.007 0.000 1.209 14 P CA 0.426 63.527 63.100 0.002 0.000 0.776 14 P CB 0.493 32.193 31.700 -0.000 0.000 0.876 15 K N -0.489 119.909 120.400 -0.003 0.000 3.610 15 K HA -0.141 4.172 4.320 -0.011 0.000 0.283 15 K C 1.058 177.644 176.600 -0.022 0.000 1.210 15 K CA 1.431 57.712 56.287 -0.010 0.000 1.026 15 K CB -2.150 30.342 32.500 -0.013 0.000 1.295 15 K HN 0.705 nan 8.250 nan 0.000 0.468 16 G N 0.171 108.955 108.800 -0.026 0.000 2.647 16 G HA2 0.342 4.296 3.960 -0.011 0.000 0.271 16 G HA3 0.342 4.296 3.960 -0.011 0.000 0.271 16 G C 0.001 174.862 174.900 -0.065 0.000 1.300 16 G CA 0.213 45.288 45.100 -0.041 0.000 0.997 16 G HN 0.495 nan 8.290 nan 0.000 0.533 17 S N -1.771 113.879 115.700 -0.083 0.000 2.667 17 S HA 0.842 5.306 4.470 -0.011 0.000 0.292 17 S C -0.911 173.604 174.600 -0.140 0.000 1.126 17 S CA -0.871 57.256 58.200 -0.122 0.000 0.881 17 S CB 2.137 65.272 63.200 -0.108 0.000 1.132 17 S HN 0.848 nan 8.310 nan 0.000 0.492 18 L N 0.192 121.301 121.223 -0.190 0.000 2.765 18 L HA 0.460 4.794 4.340 -0.011 0.000 0.254 18 L C -1.960 174.757 176.870 -0.254 0.000 0.939 18 L CA -0.534 54.186 54.840 -0.199 0.000 0.949 18 L CB 2.373 44.299 42.059 -0.221 0.000 1.521 18 L HN 0.958 nan 8.230 nan 0.000 0.434 19 K N 3.405 123.688 120.400 -0.195 0.000 2.413 19 K HA 0.627 4.941 4.320 -0.011 0.000 0.257 19 K C -1.602 174.913 176.600 -0.143 0.000 0.946 19 K CA -0.462 55.721 56.287 -0.173 0.000 0.823 19 K CB 1.229 33.669 32.500 -0.101 0.000 1.109 19 K HN 0.323 nan 8.250 nan 0.000 0.427 20 L N 2.549 123.639 121.223 -0.222 0.000 2.344 20 L HA 0.577 4.910 4.340 -0.011 0.000 0.272 20 L C -0.672 176.254 176.870 0.093 0.000 1.035 20 L CA -0.341 54.392 54.840 -0.178 0.000 0.807 20 L CB 1.763 43.495 42.059 -0.546 0.000 1.237 20 L HN 0.819 nan 8.230 nan 0.000 0.442 21 S N 1.044 116.896 115.700 0.252 0.000 2.619 21 S HA 0.294 4.758 4.470 -0.011 0.000 0.280 21 S C -0.914 173.827 174.600 0.235 0.000 1.150 21 S CA -0.528 57.835 58.200 0.270 0.000 0.978 21 S CB 1.712 65.018 63.200 0.176 0.000 1.041 21 S HN 0.646 nan 8.310 nan 0.000 0.485 22 c N 3.776 122.445 118.600 0.114 0.000 2.273 22 c HA 0.819 5.383 4.570 -0.011 0.000 0.328 22 c C 0.588 174.602 174.090 -0.128 0.000 1.275 22 c CA -0.237 56.060 56.329 -0.053 0.000 1.704 22 c CB -1.179 41.178 42.510 -0.255 0.000 2.326 22 c HN 0.976 nan 8.230 nan 0.000 0.517 23 A N 4.424 127.184 122.820 -0.100 0.000 2.305 23 A HA 0.826 5.140 4.320 -0.011 0.000 0.322 23 A C 0.000 177.531 177.584 -0.088 0.000 1.187 23 A CA -0.107 51.841 52.037 -0.148 0.000 0.825 23 A CB 0.777 19.710 19.000 -0.111 0.000 1.164 23 A HN 1.750 nan 8.150 nan 0.000 0.498 24 A N 1.968 124.721 122.820 -0.113 0.000 3.422 24 A HA 0.495 4.808 4.320 -0.011 0.000 0.271 24 A C 0.453 178.004 177.584 -0.054 0.000 1.104 24 A CA -0.093 51.946 52.037 0.003 0.000 0.899 24 A CB -0.428 18.725 19.000 0.254 0.000 1.309 24 A HN 0.983 nan 8.150 nan 0.000 0.580 25 S N 0.463 116.091 115.700 -0.120 0.000 2.872 25 S HA 0.087 4.550 4.470 -0.011 0.000 0.240 25 S C 0.939 175.442 174.600 -0.162 0.000 0.983 25 S CA 0.817 58.936 58.200 -0.134 0.000 1.012 25 S CB -0.284 62.842 63.200 -0.123 0.000 0.797 25 S HN 1.032 nan 8.310 nan 0.000 0.540 26 G N 0.191 108.905 108.800 -0.143 0.000 2.522 26 G HA2 0.527 4.481 3.960 -0.011 0.000 0.318 26 G HA3 0.527 4.481 3.960 -0.011 0.000 0.318 26 G C 0.138 174.998 174.900 -0.066 0.000 1.192 26 G CA -0.796 44.130 45.100 -0.290 0.000 0.988 26 G HN 0.053 nan 8.290 nan 0.000 0.480 27 F N 1.738 121.690 119.950 0.003 0.000 2.312 27 F HA -0.296 4.225 4.527 -0.009 0.000 0.209 27 F C 2.135 177.954 175.800 0.031 0.000 1.389 27 F CA 1.621 59.626 58.000 0.008 0.000 1.999 27 F CB -1.335 37.660 39.000 -0.008 0.000 0.473 27 F HN 0.509 nan 8.300 nan 0.000 0.267 28 S N 0.193 116.036 115.700 0.239 0.000 2.560 28 S HA 0.275 4.739 4.470 -0.011 0.000 0.227 28 S C 0.834 175.504 174.600 0.116 0.000 1.280 28 S CA -0.445 57.839 58.200 0.140 0.000 1.260 28 S CB -1.177 62.070 63.200 0.079 0.000 1.002 28 S HN 0.304 nan 8.310 nan 0.000 0.509 29 F N 3.056 123.007 119.950 0.001 0.000 2.346 29 F HA -0.136 4.383 4.527 -0.012 0.000 0.301 29 F C 2.001 177.789 175.800 -0.019 0.000 1.070 29 F CA 1.842 59.823 58.000 -0.031 0.000 1.407 29 F CB 0.044 39.018 39.000 -0.044 0.000 1.072 29 F HN 0.661 nan 8.300 nan 0.000 0.543 30 N N -1.520 117.275 118.700 0.158 0.000 2.405 30 N HA -0.051 4.682 4.740 -0.011 0.000 0.175 30 N C 0.955 176.462 175.510 -0.005 0.000 1.051 30 N CA 1.371 54.496 53.050 0.125 0.000 0.899 30 N CB -0.574 38.001 38.487 0.147 0.000 1.000 30 N HN 0.240 nan 8.380 nan 0.000 0.451 31 T N -0.969 113.565 114.554 -0.033 0.000 3.054 31 T HA 0.205 4.548 4.350 -0.011 0.000 0.255 31 T C 1.044 175.684 174.700 -0.099 0.000 1.035 31 T CA -0.490 61.573 62.100 -0.061 0.000 0.941 31 T CB 0.463 69.314 68.868 -0.030 0.000 1.026 31 T HN 0.117 nan 8.240 nan 0.000 0.533 32 N N 2.150 120.760 118.700 -0.151 0.000 2.199 32 N HA 0.524 5.257 4.740 -0.011 0.000 0.254 32 N C 0.077 175.438 175.510 -0.249 0.000 1.299 32 N CA 0.443 53.362 53.050 -0.218 0.000 0.940 32 N CB 0.156 38.460 38.487 -0.305 0.000 1.051 32 N HN 0.447 nan 8.380 nan 0.000 0.426 33 A N -0.355 122.263 122.820 -0.336 0.000 2.594 33 A HA 0.512 4.826 4.320 -0.011 0.000 0.301 33 A C -1.586 175.766 177.584 -0.387 0.000 1.022 33 A CA -0.502 51.340 52.037 -0.325 0.000 0.738 33 A CB 0.733 19.517 19.000 -0.361 0.000 1.263 33 A HN 0.421 nan 8.150 nan 0.000 0.409 34 M N 1.468 120.889 119.600 -0.298 0.000 2.518 34 M HA 0.708 5.181 4.480 -0.011 0.000 0.300 34 M C -0.953 175.251 176.300 -0.160 0.000 1.175 34 M CA -0.073 55.039 55.300 -0.313 0.000 0.890 34 M CB 2.382 34.730 32.600 -0.420 0.000 1.710 34 M HN 0.834 nan 8.290 nan 0.000 0.453 35 N N 0.748 119.360 118.700 -0.146 0.000 2.571 35 N HA 0.687 5.420 4.740 -0.011 0.000 0.273 35 N C -2.107 173.343 175.510 -0.101 0.000 1.340 35 N CA -0.475 52.619 53.050 0.075 0.000 0.789 35 N CB 1.272 40.012 38.487 0.422 0.000 1.514 35 N HN 0.565 nan 8.380 nan 0.000 0.499 36 W N -0.033 121.286 121.300 0.032 0.000 2.785 36 W HA 0.711 5.362 4.660 -0.016 0.000 0.333 36 W C -1.040 175.485 176.519 0.009 0.000 1.062 36 W CA -0.618 56.747 57.345 0.034 0.000 1.233 36 W CB 1.564 31.092 29.460 0.114 0.000 1.413 36 W HN 0.013 nan 8.180 nan 0.000 0.489 37 V N 4.009 124.104 119.914 0.302 0.000 2.709 37 V HA 0.599 4.712 4.120 -0.011 0.000 0.308 37 V C -0.179 176.153 176.094 0.397 0.000 1.062 37 V CA -1.224 61.207 62.300 0.218 0.000 0.901 37 V CB 1.729 33.492 31.823 -0.099 0.000 1.003 37 V HN 0.611 nan 8.190 nan 0.000 0.425 38 R N 3.256 123.874 120.500 0.197 0.000 2.902 38 R HA 0.860 5.194 4.340 -0.011 0.000 0.258 38 R C -1.022 175.340 176.300 0.104 0.000 1.071 38 R CA -0.991 55.069 56.100 -0.066 0.000 1.024 38 R CB 2.178 32.124 30.300 -0.589 0.000 1.184 38 R HN 0.605 nan 8.270 nan 0.000 0.492 39 Q N 0.938 120.745 119.800 0.010 0.000 2.309 39 Q HA 0.418 4.751 4.340 -0.011 0.000 0.254 39 Q C -1.462 174.526 176.000 -0.021 0.000 0.938 39 Q CA -0.488 55.357 55.803 0.070 0.000 0.789 39 Q CB 2.219 31.071 28.738 0.190 0.000 1.313 39 Q HN 0.853 nan 8.270 nan 0.000 0.438 40 A N 4.761 127.575 122.820 -0.009 0.000 2.498 40 A HA 0.385 4.699 4.320 -0.011 0.000 0.239 40 A C -2.217 175.382 177.584 0.026 0.000 1.068 40 A CA -0.932 51.107 52.037 0.003 0.000 0.766 40 A CB -0.264 18.750 19.000 0.024 0.000 1.003 40 A HN 0.573 nan 8.150 nan 0.000 0.497 41 P HA 0.196 nan 4.420 nan 0.000 0.251 41 P C 0.949 178.278 177.300 0.048 0.000 1.154 41 P CA 2.250 65.375 63.100 0.043 0.000 0.805 41 P CB -0.165 31.570 31.700 0.058 0.000 0.759 42 G N 2.718 111.545 108.800 0.046 0.000 2.601 42 G HA2 -0.168 3.786 3.960 -0.011 0.000 0.224 42 G HA3 -0.168 3.786 3.960 -0.011 0.000 0.224 42 G C -0.773 174.155 174.900 0.046 0.000 1.171 42 G CA -0.454 44.673 45.100 0.045 0.000 1.009 42 G HN 0.536 nan 8.290 nan 0.000 0.589 43 K N -0.157 120.270 120.400 0.045 0.000 2.713 43 K HA -0.123 4.190 4.320 -0.011 0.000 0.210 43 K C 1.255 177.886 176.600 0.052 0.000 1.363 43 K CA 1.551 57.866 56.287 0.047 0.000 0.923 43 K CB -1.411 31.119 32.500 0.049 0.000 0.730 43 K HN 2.000 nan 8.250 nan 0.000 1.009 44 G N -0.500 108.334 108.800 0.057 0.000 2.516 44 G HA2 0.468 4.422 3.960 -0.011 0.000 0.276 44 G HA3 0.468 4.422 3.960 -0.011 0.000 0.276 44 G C -0.153 174.803 174.900 0.093 0.000 1.390 44 G CA -0.746 44.393 45.100 0.065 0.000 1.050 44 G HN 0.312 nan 8.290 nan 0.000 0.519 45 L N -0.239 121.053 121.223 0.115 0.000 2.307 45 L HA 0.470 4.803 4.340 -0.011 0.000 0.282 45 L C 0.229 177.212 176.870 0.188 0.000 1.051 45 L CA -0.277 54.667 54.840 0.174 0.000 0.804 45 L CB 1.573 43.758 42.059 0.210 0.000 1.197 45 L HN 0.486 nan 8.230 nan 0.000 0.431 46 E N 2.006 122.322 120.200 0.193 0.000 2.218 46 E HA 0.133 4.477 4.350 -0.011 0.000 0.263 46 E C -1.616 175.139 176.600 0.259 0.000 0.879 46 E CA -0.827 55.696 56.400 0.204 0.000 0.762 46 E CB 1.482 31.261 29.700 0.132 0.000 1.166 46 E HN 0.492 nan 8.360 nan 0.000 0.415 47 W N 5.901 127.276 121.300 0.125 0.000 2.303 47 W HA 0.135 4.787 4.660 -0.013 0.000 0.318 47 W C -0.169 176.450 176.519 0.167 0.000 1.362 47 W CA -0.072 57.356 57.345 0.139 0.000 1.234 47 W CB 0.726 30.316 29.460 0.216 0.000 1.248 47 W HN 0.357 nan 8.180 nan 0.000 0.546 48 V N 5.084 124.818 119.914 -0.300 0.000 2.339 48 V HA 0.422 4.535 4.120 -0.011 0.000 0.234 48 V C 0.888 176.434 176.094 -0.913 0.000 1.053 48 V CA 1.245 63.343 62.300 -0.337 0.000 1.042 48 V CB -1.044 30.836 31.823 0.094 0.000 0.678 48 V HN 0.734 nan 8.190 nan 0.000 0.475 49 A N 0.111 122.376 122.820 -0.926 0.000 2.608 49 A HA 0.779 5.092 4.320 -0.011 0.000 0.292 49 A C -0.891 176.614 177.584 -0.131 0.000 1.066 49 A CA -0.748 50.791 52.037 -0.830 0.000 0.676 49 A CB 1.436 20.123 19.000 -0.521 0.000 1.277 49 A HN 0.478 nan 8.150 nan 0.000 0.413 50 R N 0.947 121.568 120.500 0.202 0.000 2.795 50 R HA 0.871 5.205 4.340 -0.011 0.000 0.275 50 R C -1.547 174.851 176.300 0.163 0.000 0.981 50 R CA -0.692 55.586 56.100 0.296 0.000 0.917 50 R CB 1.835 32.369 30.300 0.391 0.000 1.202 50 R HN 0.853 nan 8.270 nan 0.000 0.469 51 I N 2.464 123.095 120.570 0.101 0.000 2.499 51 I HA 0.409 4.573 4.170 -0.011 0.000 0.288 51 I C -0.019 176.136 176.117 0.063 0.000 1.048 51 I CA -1.115 60.236 61.300 0.084 0.000 1.062 51 I CB 1.899 39.962 38.000 0.104 0.000 1.238 51 I HN 0.738 nan 8.210 nan 0.000 0.426 52 R N 3.324 123.873 120.500 0.081 0.000 3.228 52 R HA 0.225 4.559 4.340 -0.011 0.000 0.219 52 R C 0.249 176.517 176.300 -0.055 0.000 1.071 52 R CA -0.302 55.813 56.100 0.025 0.000 1.103 52 R CB 0.100 30.442 30.300 0.070 0.000 0.854 52 R HN 0.609 nan 8.270 nan 0.000 0.479 53 S N -0.137 115.492 115.700 -0.118 0.000 2.652 53 S HA 0.070 4.533 4.470 -0.011 0.000 0.270 53 S C 1.145 175.464 174.600 -0.468 0.000 1.243 53 S CA -0.488 57.585 58.200 -0.213 0.000 0.999 53 S CB 1.245 64.357 63.200 -0.146 0.000 0.973 53 S HN 0.440 nan 8.310 nan 0.000 0.544 54 K N 1.192 121.225 120.400 -0.611 0.000 2.044 54 K HA -0.105 4.208 4.320 -0.011 0.000 0.210 54 K C 1.589 177.931 176.600 -0.429 0.000 1.049 54 K CA 1.991 57.761 56.287 -0.862 0.000 0.927 54 K CB -0.636 31.626 32.500 -0.396 0.000 0.713 54 K HN 0.617 nan 8.250 nan 0.000 0.443 55 S N 0.904 116.460 115.700 -0.240 0.000 2.584 55 S HA -0.065 4.398 4.470 -0.011 0.000 0.240 55 S C 0.330 174.874 174.600 -0.092 0.000 0.975 55 S CA 1.017 59.142 58.200 -0.124 0.000 0.949 55 S CB -0.369 62.785 63.200 -0.078 0.000 0.761 55 S HN 0.459 nan 8.310 nan 0.000 0.536 56 N N 1.221 119.849 118.700 -0.119 0.000 2.299 56 N HA 0.258 4.992 4.740 -0.011 0.000 0.246 56 N C -0.493 174.998 175.510 -0.031 0.000 1.254 56 N CA -0.307 52.716 53.050 -0.045 0.000 0.879 56 N CB 0.221 38.707 38.487 -0.001 0.000 1.214 56 N HN 0.165 nan 8.380 nan 0.000 0.510 57 N N 1.217 119.878 118.700 -0.065 0.000 2.783 57 N HA -0.198 4.535 4.740 -0.011 0.000 0.247 57 N C -1.027 174.584 175.510 0.168 0.000 1.089 57 N CA 0.138 53.223 53.050 0.059 0.000 0.690 57 N CB -0.855 37.672 38.487 0.067 0.000 0.991 57 N HN 0.360 nan 8.380 nan 0.000 0.552 58 Y N -2.573 117.739 120.300 0.020 0.000 2.933 58 Y HA -0.306 4.237 4.550 -0.011 0.000 0.217 58 Y C 1.332 177.227 175.900 -0.009 0.000 1.119 58 Y CA 0.682 58.792 58.100 0.017 0.000 0.949 58 Y CB -2.137 36.344 38.460 0.035 0.000 1.159 58 Y HN 0.386 nan 8.280 nan 0.000 0.511 59 A N -0.284 122.578 122.820 0.070 0.000 2.482 59 A HA 0.470 4.783 4.320 -0.011 0.000 0.249 59 A C 0.863 178.351 177.584 -0.158 0.000 1.114 59 A CA 1.008 53.006 52.037 -0.065 0.000 0.797 59 A CB 0.245 19.184 19.000 -0.102 0.000 1.067 59 A HN 0.441 nan 8.150 nan 0.000 0.514 60 T N -0.686 113.594 114.554 -0.457 0.000 2.889 60 T HA 0.629 4.973 4.350 -0.011 0.000 0.315 60 T C -1.916 172.373 174.700 -0.684 0.000 1.291 60 T CA -0.168 61.697 62.100 -0.392 0.000 1.028 60 T CB 0.799 69.602 68.868 -0.108 0.000 1.235 60 T HN 0.528 nan 8.240 nan 0.000 0.491 61 Y N 0.686 120.915 120.300 -0.119 0.000 2.519 61 Y HA 0.659 5.202 4.550 -0.011 0.000 0.336 61 Y C -1.336 174.387 175.900 -0.294 0.000 1.089 61 Y CA -1.143 57.002 58.100 0.076 0.000 1.025 61 Y CB 1.484 40.163 38.460 0.365 0.000 1.318 61 Y HN 0.581 nan 8.280 nan 0.000 0.452 62 Y N 0.326 120.740 120.300 0.190 0.000 2.504 62 Y HA 0.703 5.246 4.550 -0.012 0.000 0.344 62 Y C 0.056 175.908 175.900 -0.079 0.000 1.023 62 Y CA -1.549 56.451 58.100 -0.167 0.000 1.020 62 Y CB 1.960 40.375 38.460 -0.076 0.000 1.282 62 Y HN 0.817 nan 8.280 nan 0.000 0.454 63 A N 1.481 124.227 122.820 -0.123 0.000 2.531 63 A HA 0.064 4.377 4.320 -0.011 0.000 0.236 63 A C 0.755 178.373 177.584 0.057 0.000 1.062 63 A CA 0.028 52.105 52.037 0.067 0.000 0.760 63 A CB 0.120 19.110 19.000 -0.018 0.000 0.995 63 A HN 0.891 nan 8.150 nan 0.000 0.501 64 D N 1.255 121.705 120.400 0.083 0.000 2.149 64 D HA -0.151 4.483 4.640 -0.011 0.000 0.198 64 D C 2.265 178.547 176.300 -0.030 0.000 0.990 64 D CA 2.108 56.134 54.000 0.042 0.000 0.839 64 D CB -0.234 40.600 40.800 0.056 0.000 0.948 64 D HN 0.697 nan 8.370 nan 0.000 0.460 65 S N -0.299 115.371 115.700 -0.050 0.000 2.547 65 S HA -0.080 4.384 4.470 -0.011 0.000 0.235 65 S C 1.706 176.166 174.600 -0.233 0.000 0.980 65 S CA 0.960 59.099 58.200 -0.101 0.000 0.941 65 S CB -0.104 63.055 63.200 -0.070 0.000 0.763 65 S HN 0.252 nan 8.310 nan 0.000 0.532 66 V N -2.615 117.117 119.914 -0.303 0.000 3.382 66 V HA 0.464 4.577 4.120 -0.011 0.000 0.296 66 V C 0.079 175.938 176.094 -0.391 0.000 1.529 66 V CA -0.441 61.500 62.300 -0.599 0.000 1.048 66 V CB -0.493 30.736 31.823 -0.990 0.000 0.878 66 V HN 0.313 nan 8.190 nan 0.000 0.442 67 K N 1.274 121.520 120.400 -0.256 0.000 2.312 67 K HA 0.333 4.647 4.320 -0.011 0.000 0.287 67 K C 0.252 176.721 176.600 -0.219 0.000 1.062 67 K CA 0.676 56.785 56.287 -0.297 0.000 0.934 67 K CB 0.367 32.780 32.500 -0.145 0.000 1.027 67 K HN 0.279 nan 8.250 nan 0.000 0.478 68 D N 2.449 122.694 120.400 -0.258 0.000 2.765 68 D HA -0.120 4.514 4.640 -0.011 0.000 0.189 68 D C 0.278 176.526 176.300 -0.087 0.000 0.939 68 D CA 1.124 55.035 54.000 -0.149 0.000 0.998 68 D CB -0.422 40.323 40.800 -0.091 0.000 1.044 68 D HN 0.838 nan 8.370 nan 0.000 0.457 69 R N -0.989 119.481 120.500 -0.049 0.000 2.412 69 R HA 0.235 4.568 4.340 -0.011 0.000 0.212 69 R C 0.177 176.645 176.300 0.280 0.000 0.878 69 R CA 0.152 56.325 56.100 0.122 0.000 1.022 69 R CB 0.782 31.210 30.300 0.214 0.000 1.265 69 R HN -0.045 nan 8.270 nan 0.000 0.620 70 F N 0.905 120.742 119.950 -0.188 0.000 2.508 70 F HA 0.497 5.016 4.527 -0.013 0.000 0.325 70 F C 0.104 175.822 175.800 -0.137 0.000 1.090 70 F CA -1.282 56.640 58.000 -0.131 0.000 0.945 70 F CB 2.182 41.139 39.000 -0.072 0.000 1.156 70 F HN -0.332 nan 8.300 nan 0.000 0.463 71 T N 4.201 118.857 114.554 0.171 0.000 2.881 71 T HA 0.530 4.873 4.350 -0.011 0.000 0.290 71 T C -0.826 174.045 174.700 0.285 0.000 1.000 71 T CA -0.429 61.819 62.100 0.247 0.000 0.978 71 T CB 1.467 70.395 68.868 0.101 0.000 0.997 71 T HN 0.548 nan 8.240 nan 0.000 0.443 72 I N 2.453 123.253 120.570 0.384 0.000 2.392 72 I HA 0.745 4.908 4.170 -0.011 0.000 0.295 72 I C -0.280 175.981 176.117 0.239 0.000 0.985 72 I CA 0.186 61.652 61.300 0.277 0.000 1.221 72 I CB 1.119 39.263 38.000 0.240 0.000 1.366 72 I HN 0.536 nan 8.210 nan 0.000 0.467 73 S N 5.889 121.756 115.700 0.278 0.000 2.638 73 S HA 0.714 5.177 4.470 -0.011 0.000 0.274 73 S C -1.399 173.404 174.600 0.338 0.000 1.157 73 S CA -0.792 57.564 58.200 0.259 0.000 0.826 73 S CB 1.808 65.139 63.200 0.219 0.000 1.139 73 S HN 0.800 nan 8.310 nan 0.000 0.474 74 R N 1.134 121.817 120.500 0.305 0.000 2.734 74 R HA 0.553 4.886 4.340 -0.011 0.000 0.271 74 R C -2.427 174.029 176.300 0.261 0.000 1.021 74 R CA -0.594 55.672 56.100 0.277 0.000 0.893 74 R CB 1.355 31.864 30.300 0.348 0.000 1.244 74 R HN 0.681 nan 8.270 nan 0.000 0.464 75 D N 0.824 121.338 120.400 0.190 0.000 2.363 75 D HA 0.220 4.854 4.640 -0.011 0.000 0.258 75 D C -1.226 175.116 176.300 0.069 0.000 1.259 75 D CA -0.426 53.666 54.000 0.154 0.000 0.921 75 D CB 0.796 41.726 40.800 0.217 0.000 1.201 75 D HN 0.332 nan 8.370 nan 0.000 0.524 76 D N 2.234 122.738 120.400 0.173 0.000 2.412 76 D HA 0.169 4.802 4.640 -0.011 0.000 0.257 76 D C 0.357 176.714 176.300 0.094 0.000 1.217 76 D CA 0.406 54.511 54.000 0.176 0.000 0.897 76 D CB 1.539 42.502 40.800 0.272 0.000 1.132 76 D HN 0.337 nan 8.370 nan 0.000 0.493 77 S N 0.796 116.517 115.700 0.035 0.000 2.832 77 S HA -0.133 4.330 4.470 -0.011 0.000 0.169 77 S C 1.251 175.842 174.600 -0.016 0.000 0.687 77 S CA -0.034 58.181 58.200 0.025 0.000 1.185 77 S CB -0.326 62.896 63.200 0.036 0.000 0.769 77 S HN 0.633 nan 8.310 nan 0.000 0.574 78 Q N 1.022 120.787 119.800 -0.058 0.000 2.391 78 Q HA 0.419 4.752 4.340 -0.011 0.000 0.243 78 Q C -0.700 175.165 176.000 -0.225 0.000 0.874 78 Q CA 0.183 55.925 55.803 -0.102 0.000 0.950 78 Q CB 0.152 28.849 28.738 -0.070 0.000 1.103 78 Q HN 0.368 nan 8.270 nan 0.000 0.544 79 N N 1.020 119.500 118.700 -0.367 0.000 2.744 79 N HA -0.068 4.666 4.740 -0.011 0.000 0.263 79 N C -1.302 173.592 175.510 -1.027 0.000 1.150 79 N CA 0.910 53.442 53.050 -0.863 0.000 0.668 79 N CB -0.926 37.267 38.487 -0.489 0.000 0.908 79 N HN 0.359 nan 8.380 nan 0.000 0.562 80 M N 0.621 119.605 119.600 -1.027 0.000 2.433 80 M HA 0.459 4.932 4.480 -0.011 0.000 0.290 80 M C -0.588 175.362 176.300 -0.584 0.000 1.173 80 M CA -0.709 54.147 55.300 -0.739 0.000 0.905 80 M CB 2.476 34.704 32.600 -0.620 0.000 1.692 80 M HN 0.196 nan 8.290 nan 0.000 0.462 81 L N 2.151 123.158 121.223 -0.361 0.000 2.334 81 L HA 0.710 5.043 4.340 -0.011 0.000 0.273 81 L C -1.817 174.881 176.870 -0.286 0.000 1.013 81 L CA -0.161 54.620 54.840 -0.099 0.000 0.816 81 L CB 1.643 43.778 42.059 0.127 0.000 1.278 81 L HN 0.506 nan 8.230 nan 0.000 0.431 82 Y N 4.286 124.782 120.300 0.327 0.000 2.425 82 Y HA 0.585 5.129 4.550 -0.011 0.000 0.344 82 Y C -0.682 175.367 175.900 0.249 0.000 0.969 82 Y CA -0.818 57.431 58.100 0.249 0.000 1.052 82 Y CB 1.875 40.395 38.460 0.101 0.000 1.215 82 Y HN 0.373 nan 8.280 nan 0.000 0.451 83 L N 3.717 125.026 121.223 0.143 0.000 2.345 83 L HA 0.435 4.768 4.340 -0.011 0.000 0.274 83 L C -1.055 175.637 176.870 -0.298 0.000 0.999 83 L CA -0.808 53.869 54.840 -0.271 0.000 0.849 83 L CB 1.531 42.943 42.059 -1.078 0.000 1.220 83 L HN 0.692 nan 8.230 nan 0.000 0.422 84 Q N 5.363 125.040 119.800 -0.204 0.000 2.456 84 Q HA 0.404 4.737 4.340 -0.011 0.000 0.234 84 Q C -1.119 174.637 176.000 -0.406 0.000 1.061 84 Q CA 0.031 55.690 55.803 -0.239 0.000 0.896 84 Q CB 0.915 29.576 28.738 -0.128 0.000 1.233 84 Q HN 0.565 nan 8.270 nan 0.000 0.506 85 M N 3.461 122.691 119.600 -0.616 0.000 2.113 85 M HA 0.413 4.887 4.480 -0.011 0.000 0.352 85 M C -0.680 175.339 176.300 -0.469 0.000 1.170 85 M CA -0.014 54.713 55.300 -0.954 0.000 1.053 85 M CB 1.083 32.923 32.600 -1.266 0.000 1.601 85 M HN 0.478 nan 8.290 nan 0.000 0.459 86 N N 2.062 120.595 118.700 -0.278 0.000 2.225 86 N HA 0.369 5.103 4.740 -0.011 0.000 0.298 86 N C -0.973 174.527 175.510 -0.016 0.000 1.076 86 N CA -1.040 51.940 53.050 -0.117 0.000 0.792 86 N CB 1.613 40.050 38.487 -0.084 0.000 1.498 86 N HN 0.806 nan 8.380 nan 0.000 0.474 87 N N 0.853 119.540 118.700 -0.021 0.000 2.746 87 N HA -0.167 4.566 4.740 -0.011 0.000 0.250 87 N C -1.124 174.414 175.510 0.046 0.000 1.055 87 N CA -0.189 52.866 53.050 0.008 0.000 0.699 87 N CB -0.438 38.056 38.487 0.011 0.000 0.919 87 N HN 0.357 nan 8.380 nan 0.000 0.548 88 L N 0.951 122.193 121.223 0.032 0.000 2.506 88 L HA 0.131 4.464 4.340 -0.011 0.000 0.281 88 L C 0.844 177.751 176.870 0.060 0.000 1.228 88 L CA 1.305 56.182 54.840 0.061 0.000 0.850 88 L CB 0.499 42.566 42.059 0.013 0.000 1.110 88 L HN 0.165 nan 8.230 nan 0.000 0.496 89 K N 0.459 120.910 120.400 0.085 0.000 2.328 89 K HA 0.393 4.707 4.320 -0.011 0.000 0.246 89 K C 0.976 177.619 176.600 0.072 0.000 0.955 89 K CA -0.490 55.835 56.287 0.064 0.000 0.817 89 K CB 1.725 34.261 32.500 0.059 0.000 1.208 89 K HN 0.636 nan 8.250 nan 0.000 0.432 90 T N 0.466 115.052 114.554 0.054 0.000 2.652 90 T HA -0.203 4.141 4.350 -0.011 0.000 0.267 90 T C 0.618 175.363 174.700 0.076 0.000 1.039 90 T CA 1.579 63.714 62.100 0.058 0.000 1.153 90 T CB -0.368 68.522 68.868 0.037 0.000 0.863 90 T HN 0.706 nan 8.240 nan 0.000 0.428 91 E N 1.983 122.222 120.200 0.064 0.000 3.079 91 E HA 0.051 4.395 4.350 -0.011 0.000 0.267 91 E C -0.097 176.559 176.600 0.094 0.000 1.509 91 E CA 0.239 56.679 56.400 0.066 0.000 1.630 91 E CB -0.325 29.402 29.700 0.045 0.000 1.373 91 E HN 0.330 nan 8.360 nan 0.000 0.439 92 D N -0.055 120.427 120.400 0.137 0.000 2.525 92 D HA 0.014 4.647 4.640 -0.011 0.000 0.231 92 D C -0.420 176.030 176.300 0.250 0.000 1.216 92 D CA -0.052 54.090 54.000 0.237 0.000 0.813 92 D CB 0.636 41.630 40.800 0.323 0.000 1.108 92 D HN 0.100 nan 8.370 nan 0.000 0.524 93 T N 1.487 116.133 114.554 0.152 0.000 2.817 93 T HA 0.547 4.890 4.350 -0.011 0.000 0.295 93 T C 0.197 174.938 174.700 0.069 0.000 0.958 93 T CA 0.167 62.343 62.100 0.128 0.000 1.157 93 T CB 0.962 69.892 68.868 0.104 0.000 0.898 93 T HN 0.179 nan 8.240 nan 0.000 0.536 94 A N 3.705 126.547 122.820 0.036 0.000 2.515 94 A HA 0.704 5.018 4.320 -0.011 0.000 0.292 94 A C -1.392 176.086 177.584 -0.176 0.000 1.065 94 A CA -0.982 50.965 52.037 -0.150 0.000 0.641 94 A CB 1.085 19.846 19.000 -0.397 0.000 1.306 94 A HN 0.673 nan 8.150 nan 0.000 0.441 95 M N 0.696 120.122 119.600 -0.291 0.000 2.238 95 M HA 0.700 5.174 4.480 -0.011 0.000 0.350 95 M C -1.934 174.046 176.300 -0.534 0.000 1.138 95 M CA -0.046 55.046 55.300 -0.347 0.000 1.040 95 M CB 0.582 32.924 32.600 -0.431 0.000 1.639 95 M HN 0.508 nan 8.290 nan 0.000 0.451 96 Y N 4.709 124.882 120.300 -0.212 0.000 2.352 96 Y HA 0.565 5.110 4.550 -0.009 0.000 0.339 96 Y C -1.399 174.605 175.900 0.172 0.000 0.992 96 Y CA -0.225 57.896 58.100 0.034 0.000 1.100 96 Y CB 1.176 39.628 38.460 -0.013 0.000 1.192 96 Y HN 0.558 nan 8.280 nan 0.000 0.458 97 Y N 1.605 122.243 120.300 0.564 0.000 2.391 97 Y HA 0.476 5.015 4.550 -0.019 0.000 0.341 97 Y C -0.219 175.739 175.900 0.096 0.000 0.965 97 Y CA -1.638 56.669 58.100 0.344 0.000 1.067 97 Y CB 1.164 39.803 38.460 0.298 0.000 1.199 97 Y HN 0.678 nan 8.280 nan 0.000 0.450 98 c N 4.047 122.527 118.600 -0.201 0.000 2.330 98 c HA 0.881 5.445 4.570 -0.011 0.000 0.344 98 c C -0.359 173.482 174.090 -0.415 0.000 1.273 98 c CA -0.511 55.344 56.329 -0.790 0.000 1.879 98 c CB -0.759 40.910 42.510 -1.401 0.000 2.376 98 c HN 0.658 nan 8.230 nan 0.000 0.534 99 V N 7.254 126.886 119.914 -0.469 0.000 2.370 99 V HA 0.497 4.611 4.120 -0.011 0.000 0.283 99 V C 0.390 176.313 176.094 -0.286 0.000 1.023 99 V CA -0.674 61.362 62.300 -0.440 0.000 0.857 99 V CB 0.885 32.261 31.823 -0.744 0.000 0.985 99 V HN 0.824 nan 8.190 nan 0.000 0.443 100 R N 2.861 123.248 120.500 -0.189 0.000 2.399 100 R HA 0.182 4.515 4.340 -0.011 0.000 0.324 100 R C -0.297 175.938 176.300 -0.109 0.000 1.030 100 R CA 0.174 56.180 56.100 -0.157 0.000 0.984 100 R CB 0.172 30.428 30.300 -0.073 0.000 0.961 100 R HN 0.816 nan 8.270 nan 0.000 0.433 101 D N 1.241 121.512 120.400 -0.216 0.000 2.451 101 D HA 0.264 4.898 4.640 -0.011 0.000 0.259 101 D C -0.504 175.707 176.300 -0.148 0.000 1.201 101 D CA 0.091 53.931 54.000 -0.267 0.000 1.028 101 D CB 0.865 41.320 40.800 -0.574 0.000 1.095 101 D HN 0.149 nan 8.370 nan 0.000 0.539 102 Q N 0.183 119.925 119.800 -0.097 0.000 2.429 102 Q HA 0.198 4.532 4.340 -0.011 0.000 0.247 102 Q C -1.279 174.873 176.000 0.253 0.000 0.915 102 Q CA -0.542 55.298 55.803 0.062 0.000 0.971 102 Q CB 1.454 30.273 28.738 0.134 0.000 1.468 102 Q HN 0.607 nan 8.270 nan 0.000 0.439 103 T N -1.286 113.380 114.554 0.185 0.000 2.779 103 T HA 0.542 4.886 4.350 -0.011 0.000 0.296 103 T C 1.164 175.939 174.700 0.125 0.000 0.938 103 T CA 0.648 62.881 62.100 0.221 0.000 1.119 103 T CB 1.126 70.067 68.868 0.122 0.000 0.891 103 T HN 0.915 nan 8.240 nan 0.000 0.526 104 G N 2.839 111.694 108.800 0.092 0.000 2.284 104 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.216 104 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.216 104 G C 0.514 175.442 174.900 0.046 0.000 1.009 104 G CA 0.186 45.313 45.100 0.045 0.000 0.625 104 G HN 0.874 nan 8.290 nan 0.000 0.501 105 T N 0.277 114.881 114.554 0.084 0.000 3.564 105 T HA 0.786 5.129 4.350 -0.011 0.000 0.266 105 T C 0.344 175.084 174.700 0.066 0.000 1.106 105 T CA 1.212 63.357 62.100 0.075 0.000 1.134 105 T CB 0.742 69.673 68.868 0.105 0.000 2.476 105 T HN 1.833 nan 8.240 nan 0.000 0.471 106 A N -0.789 122.095 122.820 0.106 0.000 2.572 106 A HA 0.437 4.751 4.320 -0.011 0.000 0.303 106 A C -1.585 176.103 177.584 0.172 0.000 1.059 106 A CA -0.930 51.150 52.037 0.071 0.000 0.788 106 A CB -0.366 18.510 19.000 -0.206 0.000 1.282 106 A HN 0.758 nan 8.150 nan 0.000 0.397 107 W N 1.912 123.056 121.300 -0.261 0.000 2.582 107 W HA 0.001 4.653 4.660 -0.012 0.000 0.301 107 W C -0.091 176.209 176.519 -0.365 0.000 0.752 107 W CA 0.815 57.863 57.345 -0.494 0.000 0.773 107 W CB -0.493 28.425 29.460 -0.904 0.000 0.985 107 W HN 1.054 nan 8.180 nan 0.000 0.491 108 F N -0.321 119.713 119.950 0.141 0.000 2.305 108 F HA -0.196 4.326 4.527 -0.007 0.000 0.450 108 F C 0.583 176.556 175.800 0.290 0.000 1.197 108 F CA -0.017 57.990 58.000 0.012 0.000 1.457 108 F CB -1.883 37.126 39.000 0.014 0.000 2.232 108 F HN 0.439 nan 8.300 nan 0.000 0.758 109 A N 0.334 123.369 122.820 0.358 0.000 1.970 109 A HA 0.454 4.768 4.320 -0.011 0.000 0.204 109 A C -0.091 177.695 177.584 0.338 0.000 1.325 109 A CA 0.739 52.968 52.037 0.321 0.000 0.767 109 A CB 0.336 19.513 19.000 0.295 0.000 0.949 109 A HN 0.390 nan 8.150 nan 0.000 0.481 110 Y N -1.472 118.953 120.300 0.209 0.000 2.350 110 Y HA 0.542 5.084 4.550 -0.012 0.000 0.338 110 Y C -1.137 174.887 175.900 0.206 0.000 0.961 110 Y CA -1.609 56.621 58.100 0.217 0.000 1.100 110 Y CB 0.791 39.315 38.460 0.106 0.000 1.179 110 Y HN 0.312 nan 8.280 nan 0.000 0.454 111 W N 1.365 122.736 121.300 0.119 0.000 2.606 111 W HA 0.719 5.375 4.660 -0.007 0.000 0.332 111 W C 0.567 177.131 176.519 0.075 0.000 1.052 111 W CA -1.281 56.078 57.345 0.023 0.000 1.223 111 W CB 1.313 30.696 29.460 -0.129 0.000 1.383 111 W HN 0.713 nan 8.180 nan 0.000 0.524 112 G N 0.938 109.920 108.800 0.304 0.000 2.553 112 G HA2 0.187 4.141 3.960 -0.011 0.000 0.278 112 G HA3 0.187 4.141 3.960 -0.011 0.000 0.278 112 G C 0.323 175.426 174.900 0.339 0.000 1.349 112 G CA -0.182 45.069 45.100 0.251 0.000 1.037 112 G HN 0.446 nan 8.290 nan 0.000 0.508 113 Q N -0.591 119.366 119.800 0.262 0.000 2.083 113 Q HA 0.341 4.674 4.340 -0.011 0.000 0.198 113 Q C 1.295 177.469 176.000 0.289 0.000 0.969 113 Q CA 1.168 57.114 55.803 0.238 0.000 0.838 113 Q CB -0.389 28.435 28.738 0.144 0.000 0.900 113 Q HN 1.289 nan 8.270 nan 0.000 0.436 114 G N -0.643 108.300 108.800 0.238 0.000 2.539 114 G HA2 0.124 4.077 3.960 -0.011 0.000 0.686 114 G HA3 0.124 4.077 3.960 -0.011 0.000 0.686 114 G C -0.857 174.077 174.900 0.057 0.000 1.258 114 G CA -0.605 44.520 45.100 0.040 0.000 0.846 114 G HN 0.256 nan 8.290 nan 0.000 0.647 115 T N -0.871 113.715 114.554 0.053 0.000 2.928 115 T HA 0.606 4.949 4.350 -0.011 0.000 0.296 115 T C -0.483 174.258 174.700 0.069 0.000 1.000 115 T CA -0.703 61.445 62.100 0.080 0.000 0.989 115 T CB 2.108 71.052 68.868 0.126 0.000 1.005 115 T HN 1.437 nan 8.240 nan 0.000 0.442 116 L N 3.506 124.752 121.223 0.040 0.000 2.326 116 L HA 0.729 5.062 4.340 -0.011 0.000 0.278 116 L C -0.874 176.044 176.870 0.080 0.000 1.092 116 L CA -0.456 54.409 54.840 0.041 0.000 0.810 116 L CB 1.114 43.179 42.059 0.011 0.000 1.153 116 L HN 0.649 nan 8.230 nan 0.000 0.439 117 V N 3.603 123.592 119.914 0.126 0.000 2.447 117 V HA 0.408 4.522 4.120 -0.011 0.000 0.292 117 V C -0.452 175.715 176.094 0.121 0.000 1.021 117 V CA -0.559 61.818 62.300 0.127 0.000 0.850 117 V CB 1.635 33.565 31.823 0.179 0.000 1.005 117 V HN 0.870 nan 8.190 nan 0.000 0.426 118 T N 2.314 116.926 114.554 0.097 0.000 2.770 118 T HA 0.508 4.851 4.350 -0.011 0.000 0.297 118 T C -0.233 174.542 174.700 0.125 0.000 0.997 118 T CA -0.579 61.595 62.100 0.122 0.000 0.949 118 T CB 1.331 70.275 68.868 0.127 0.000 0.941 118 T HN 0.234 nan 8.240 nan 0.000 0.457 119 V N 4.156 124.140 119.914 0.116 0.000 2.258 119 V HA 0.534 4.647 4.120 -0.011 0.000 0.258 119 V C 0.335 176.483 176.094 0.090 0.000 1.121 119 V CA -0.475 61.878 62.300 0.089 0.000 0.942 119 V CB -0.514 31.357 31.823 0.079 0.000 1.170 119 V HN 1.092 nan 8.190 nan 0.000 0.487 120 S N 2.970 118.728 115.700 0.096 0.000 2.572 120 S HA 0.703 5.166 4.470 -0.011 0.000 0.274 120 S C -0.241 174.333 174.600 -0.043 0.000 1.150 120 S CA -0.195 58.034 58.200 0.048 0.000 0.944 120 S CB 2.001 65.281 63.200 0.134 0.000 1.071 120 S HN 0.926 nan 8.310 nan 0.000 0.479 121 A N 2.420 125.189 122.820 -0.085 0.000 3.048 121 A HA 0.723 5.036 4.320 -0.011 0.000 0.264 121 A C 0.705 178.164 177.584 -0.208 0.000 1.796 121 A CA 0.193 52.163 52.037 -0.113 0.000 1.445 121 A CB -1.471 17.482 19.000 -0.078 0.000 1.074 121 A HN 1.605 nan 8.150 nan 0.000 0.621 122 A N 1.305 123.925 122.820 -0.334 0.000 2.525 122 A HA 0.968 5.281 4.320 -0.011 0.000 0.291 122 A C -0.712 176.569 177.584 -0.506 0.000 1.268 122 A CA -0.704 50.990 52.037 -0.571 0.000 0.712 122 A CB 1.302 19.654 19.000 -1.081 0.000 1.320 122 A HN 0.567 nan 8.150 nan 0.000 0.456 123 K N -0.972 119.105 120.400 -0.538 0.000 2.615 123 K HA 0.437 4.751 4.320 -0.011 0.000 0.291 123 K C -0.942 175.680 176.600 0.037 0.000 1.017 123 K CA -0.634 55.555 56.287 -0.163 0.000 0.882 123 K CB 0.296 32.755 32.500 -0.068 0.000 1.522 123 K HN 0.543 nan 8.250 nan 0.000 0.412 124 T N 1.732 116.410 114.554 0.206 0.000 2.923 124 T HA 0.114 4.457 4.350 -0.011 0.000 0.320 124 T C -0.477 174.343 174.700 0.200 0.000 1.074 124 T CA 0.870 63.141 62.100 0.284 0.000 1.131 124 T CB -0.053 68.934 68.868 0.199 0.000 1.058 124 T HN 0.515 nan 8.240 nan 0.000 0.535 125 T N 5.286 119.990 114.554 0.250 0.000 3.767 125 T HA 0.365 4.709 4.350 -0.011 0.000 0.360 125 T C -2.842 171.944 174.700 0.143 0.000 1.181 125 T CA -0.862 61.328 62.100 0.150 0.000 1.110 125 T CB 1.876 70.814 68.868 0.116 0.000 1.201 125 T HN 0.238 nan 8.240 nan 0.000 0.474 126 P HA 0.420 nan 4.420 nan 0.000 0.276 126 P C -2.662 174.586 177.300 -0.088 0.000 1.244 126 P CA -1.679 61.409 63.100 -0.020 0.000 0.801 126 P CB -0.274 31.441 31.700 0.025 0.000 1.006 127 P HA 0.080 nan 4.420 nan 0.000 0.268 127 P C -0.451 176.753 177.300 -0.161 0.000 1.205 127 P CA 0.353 63.343 63.100 -0.183 0.000 0.771 127 P CB 0.272 31.752 31.700 -0.367 0.000 0.858 128 S N 1.670 117.264 115.700 -0.177 0.000 2.434 128 S HA 0.265 4.728 4.470 -0.011 0.000 0.318 128 S C -0.163 174.076 174.600 -0.602 0.000 1.062 128 S CA -0.537 57.423 58.200 -0.400 0.000 1.116 128 S CB -0.066 62.891 63.200 -0.405 0.000 0.977 128 S HN 0.114 nan 8.310 nan 0.000 0.480 129 V N 6.106 125.716 119.914 -0.507 0.000 2.368 129 V HA 0.296 4.410 4.120 -0.011 0.000 0.266 129 V C -1.062 174.836 176.094 -0.326 0.000 1.045 129 V CA -0.360 61.722 62.300 -0.362 0.000 0.899 129 V CB -0.266 31.422 31.823 -0.225 0.000 1.006 129 V HN 0.676 nan 8.190 nan 0.000 0.470 130 Y N 6.766 127.062 120.300 -0.007 0.000 2.328 130 Y HA 0.450 4.994 4.550 -0.010 0.000 0.336 130 Y C -2.028 173.880 175.900 0.013 0.000 0.960 130 Y CA -3.657 54.447 58.100 0.007 0.000 1.134 130 Y CB 1.612 40.083 38.460 0.018 0.000 1.166 130 Y HN 0.439 nan 8.280 nan 0.000 0.464 131 P HA 0.136 nan 4.420 nan 0.000 0.271 131 P C -0.704 176.673 177.300 0.128 0.000 1.220 131 P CA 0.149 63.327 63.100 0.130 0.000 0.768 131 P CB 1.266 33.036 31.700 0.116 0.000 0.848 132 L N 3.133 124.430 121.223 0.124 0.000 2.387 132 L HA 0.512 4.846 4.340 -0.011 0.000 0.259 132 L C 0.498 177.411 176.870 0.073 0.000 1.050 132 L CA -0.589 54.308 54.840 0.095 0.000 0.922 132 L CB 1.083 43.200 42.059 0.098 0.000 1.280 132 L HN 0.363 nan 8.230 nan 0.000 0.449 133 A N 3.233 126.103 122.820 0.083 0.000 2.312 133 A HA 0.844 5.157 4.320 -0.011 0.000 0.328 133 A C -2.374 175.281 177.584 0.118 0.000 1.158 133 A CA -1.432 50.668 52.037 0.104 0.000 0.821 133 A CB 0.379 19.499 19.000 0.200 0.000 1.170 133 A HN 0.379 nan 8.150 nan 0.000 0.490 134 P HA 0.238 nan 4.420 nan 0.000 0.261 134 P C 0.620 178.008 177.300 0.148 0.000 1.203 134 P CA 0.764 63.952 63.100 0.147 0.000 0.767 134 P CB 1.010 32.829 31.700 0.199 0.000 0.785 135 G N 0.951 109.806 108.800 0.092 0.000 2.487 135 G HA2 0.080 4.033 3.960 -0.011 0.000 0.212 135 G HA3 0.080 4.033 3.960 -0.011 0.000 0.212 135 G C -0.046 174.883 174.900 0.048 0.000 1.988 135 G CA -0.018 45.124 45.100 0.070 0.000 0.724 135 G HN 0.494 nan 8.290 nan 0.000 0.755 136 C N 1.576 120.898 119.300 0.035 0.000 3.101 136 C HA 0.552 5.005 4.460 -0.011 0.000 0.253 136 C C 1.129 176.131 174.990 0.019 0.000 1.754 136 C CA -0.546 58.486 59.018 0.024 0.000 1.756 136 C CB 0.069 27.820 27.740 0.018 0.000 3.227 136 C HN 0.578 nan 8.230 nan 0.000 0.483 137 G N 2.091 110.905 108.800 0.023 0.000 3.515 137 G HA2 0.473 4.427 3.960 -0.011 0.000 0.288 137 G HA3 0.473 4.427 3.960 -0.011 0.000 0.288 137 G C 0.129 175.043 174.900 0.023 0.000 1.012 137 G CA 0.498 45.609 45.100 0.018 0.000 1.689 137 G HN 0.742 nan 8.290 nan 0.000 0.572 138 D N 0.308 120.720 120.400 0.020 0.000 3.301 138 D HA -0.223 4.410 4.640 -0.011 0.000 0.217 138 D C -0.222 176.094 176.300 0.028 0.000 1.548 138 D CA 1.208 55.220 54.000 0.020 0.000 1.118 138 D CB -1.277 39.533 40.800 0.016 0.000 0.684 138 D HN 0.472 nan 8.370 nan 0.000 0.821 139 T N -0.834 113.736 114.554 0.027 0.000 3.933 139 T HA 0.648 4.992 4.350 -0.011 0.000 0.357 139 T C -1.395 173.320 174.700 0.027 0.000 1.077 139 T CA -0.202 61.918 62.100 0.033 0.000 1.082 139 T CB 1.539 70.420 68.868 0.022 0.000 1.158 139 T HN 1.106 nan 8.240 nan 0.000 0.472 140 T N -0.044 114.529 114.554 0.031 0.000 4.009 140 T HA 0.708 5.051 4.350 -0.011 0.000 0.323 140 T C -0.135 174.579 174.700 0.023 0.000 0.760 140 T CA -0.373 61.740 62.100 0.022 0.000 0.987 140 T CB 0.746 69.624 68.868 0.017 0.000 1.070 140 T HN 1.382 nan 8.240 nan 0.000 0.471 141 G N 0.837 109.651 108.800 0.023 0.000 2.361 141 G HA2 0.383 4.337 3.960 -0.011 0.000 0.305 141 G HA3 0.383 4.337 3.960 -0.011 0.000 0.305 141 G C -0.031 174.884 174.900 0.025 0.000 1.367 141 G CA -0.183 44.929 45.100 0.021 0.000 0.951 141 G HN 0.647 nan 8.290 nan 0.000 0.615 142 S N -0.943 114.770 115.700 0.021 0.000 2.497 142 S HA 0.392 4.855 4.470 -0.011 0.000 0.218 142 S C 1.238 175.854 174.600 0.027 0.000 1.023 142 S CA 0.966 59.179 58.200 0.021 0.000 0.913 142 S CB 0.263 63.471 63.200 0.013 0.000 0.800 142 S HN 1.720 nan 8.310 nan 0.000 0.505 143 S N 0.475 116.188 115.700 0.023 0.000 2.648 143 S HA 0.806 5.269 4.470 -0.011 0.000 0.305 143 S C -0.918 173.700 174.600 0.030 0.000 1.094 143 S CA -0.756 57.456 58.200 0.020 0.000 0.983 143 S CB 2.061 65.258 63.200 -0.005 0.000 1.101 143 S HN 0.102 nan 8.310 nan 0.000 0.514 144 V N 1.324 121.254 119.914 0.027 0.000 2.733 144 V HA 0.613 4.726 4.120 -0.011 0.000 0.306 144 V C -0.966 175.089 176.094 -0.064 0.000 1.084 144 V CA -0.292 62.028 62.300 0.034 0.000 0.905 144 V CB 2.294 34.215 31.823 0.163 0.000 1.010 144 V HN 1.148 nan 8.190 nan 0.000 0.424 145 T N 8.089 122.597 114.554 -0.077 0.000 2.744 145 T HA 0.639 4.982 4.350 -0.011 0.000 0.291 145 T C -0.292 174.312 174.700 -0.160 0.000 0.957 145 T CA -0.146 61.871 62.100 -0.137 0.000 1.002 145 T CB 0.557 69.369 68.868 -0.094 0.000 0.919 145 T HN 0.517 nan 8.240 nan 0.000 0.468 146 L N 1.867 122.934 121.223 -0.261 0.000 2.303 146 L HA 0.954 5.287 4.340 -0.011 0.000 0.266 146 L C 0.639 177.466 176.870 -0.071 0.000 1.011 146 L CA -1.154 53.556 54.840 -0.217 0.000 0.818 146 L CB 1.905 43.734 42.059 -0.382 0.000 1.326 146 L HN 0.759 nan 8.230 nan 0.000 0.435 147 G N -0.757 108.127 108.800 0.140 0.000 2.694 147 G HA2 0.582 4.536 3.960 -0.011 0.000 0.290 147 G HA3 0.582 4.536 3.960 -0.011 0.000 0.290 147 G C -2.126 172.999 174.900 0.376 0.000 1.386 147 G CA -0.347 44.945 45.100 0.319 0.000 0.872 147 G HN 0.583 nan 8.290 nan 0.000 0.475 148 c N 0.627 119.412 118.600 0.308 0.000 2.396 148 c HA 0.599 5.162 4.570 -0.011 0.000 0.321 148 c C 0.030 174.186 174.090 0.110 0.000 1.233 148 c CA -0.570 55.822 56.329 0.105 0.000 1.440 148 c CB 0.279 42.708 42.510 -0.134 0.000 2.110 148 c HN 0.646 nan 8.230 nan 0.000 0.473 149 L N 5.040 126.331 121.223 0.113 0.000 2.278 149 L HA 0.449 4.782 4.340 -0.011 0.000 0.287 149 L C -0.527 176.373 176.870 0.049 0.000 1.072 149 L CA -0.067 54.849 54.840 0.126 0.000 0.819 149 L CB 1.086 43.279 42.059 0.224 0.000 1.176 149 L HN 0.439 nan 8.230 nan 0.000 0.435 150 V N 5.464 125.413 119.914 0.059 0.000 2.275 150 V HA 0.280 4.393 4.120 -0.011 0.000 0.272 150 V C 0.134 176.329 176.094 0.168 0.000 1.028 150 V CA -0.609 61.706 62.300 0.025 0.000 0.810 150 V CB 1.225 33.019 31.823 -0.047 0.000 1.043 150 V HN 0.620 nan 8.190 nan 0.000 0.453 151 K N 2.822 123.275 120.400 0.088 0.000 2.118 151 K HA 0.625 4.939 4.320 -0.011 0.000 0.254 151 K C 0.972 177.654 176.600 0.138 0.000 0.961 151 K CA 0.076 56.438 56.287 0.126 0.000 0.876 151 K CB 1.486 34.056 32.500 0.117 0.000 1.077 151 K HN 0.829 nan 8.250 nan 0.000 0.440 152 G N 3.226 112.076 108.800 0.084 0.000 2.412 152 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.297 152 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.297 152 G C -0.546 174.388 174.900 0.056 0.000 0.965 152 G CA 1.345 46.459 45.100 0.023 0.000 1.134 152 G HN 0.598 nan 8.290 nan 0.000 0.511 153 Y N -2.004 118.336 120.300 0.068 0.000 2.631 153 Y HA 0.898 5.434 4.550 -0.023 0.000 0.328 153 Y C -0.416 175.676 175.900 0.320 0.000 1.118 153 Y CA -3.114 55.019 58.100 0.056 0.000 1.206 153 Y CB 1.428 39.763 38.460 -0.209 0.000 1.337 153 Y HN 0.464 nan 8.280 nan 0.000 0.515 154 F N 1.883 122.042 119.950 0.347 0.000 2.680 154 F HA 0.493 5.021 4.527 0.002 0.000 0.315 154 F C -3.015 173.054 175.800 0.447 0.000 1.099 154 F CA -1.995 56.230 58.000 0.374 0.000 1.033 154 F CB 1.748 40.839 39.000 0.152 0.000 1.285 154 F HN 0.491 nan 8.300 nan 0.000 0.457 155 P HA 0.236 nan 4.420 nan 0.000 0.297 155 P C -1.138 176.160 177.300 -0.004 0.000 1.303 155 P CA -0.140 62.636 63.100 -0.540 0.000 0.753 155 P CB 0.766 32.191 31.700 -0.458 0.000 1.281 156 E N -0.558 119.461 120.200 -0.302 0.000 2.373 156 E HA 0.430 4.773 4.350 -0.011 0.000 0.267 156 E C -0.522 176.029 176.600 -0.082 0.000 1.032 156 E CA 0.143 56.373 56.400 -0.284 0.000 0.889 156 E CB 0.026 29.386 29.700 -0.566 0.000 0.984 156 E HN 0.255 nan 8.360 nan 0.000 0.425 157 S N 0.252 115.953 115.700 0.001 0.000 2.708 157 S HA 0.082 4.545 4.470 -0.011 0.000 0.262 157 S C -0.924 173.662 174.600 -0.025 0.000 0.611 157 S CA -0.428 57.742 58.200 -0.050 0.000 0.698 157 S CB -0.474 62.660 63.200 -0.110 0.000 1.138 157 S HN 0.446 nan 8.310 nan 0.000 0.545 158 V N -0.102 119.764 119.914 -0.081 0.000 3.158 158 V HA 1.027 5.140 4.120 -0.011 0.000 0.311 158 V C -0.261 175.764 176.094 -0.116 0.000 1.181 158 V CA -0.965 61.240 62.300 -0.157 0.000 1.054 158 V CB 2.243 33.884 31.823 -0.303 0.000 1.085 158 V HN 0.622 nan 8.190 nan 0.000 0.446 159 T N 0.578 115.053 114.554 -0.132 0.000 3.348 159 T HA 0.422 4.765 4.350 -0.011 0.000 0.328 159 T C -0.867 173.752 174.700 -0.134 0.000 0.913 159 T CA -0.355 61.681 62.100 -0.106 0.000 1.043 159 T CB 1.126 69.943 68.868 -0.085 0.000 1.021 159 T HN 0.710 nan 8.240 nan 0.000 0.461 160 V N 3.797 123.635 119.914 -0.127 0.000 2.334 160 V HA 0.472 4.585 4.120 -0.011 0.000 0.267 160 V C 0.552 176.542 176.094 -0.174 0.000 1.040 160 V CA -0.479 61.696 62.300 -0.208 0.000 0.866 160 V CB 0.526 32.224 31.823 -0.209 0.000 1.019 160 V HN 0.923 nan 8.190 nan 0.000 0.468 161 T N 3.135 117.554 114.554 -0.225 0.000 2.952 161 T HA 0.642 4.986 4.350 -0.011 0.000 0.286 161 T C -0.928 173.656 174.700 -0.193 0.000 1.024 161 T CA -0.434 61.605 62.100 -0.101 0.000 1.029 161 T CB 1.526 70.362 68.868 -0.054 0.000 1.094 161 T HN 0.635 nan 8.240 nan 0.000 0.515 162 W N 1.832 123.119 121.300 -0.022 0.000 2.884 162 W HA 0.385 5.034 4.660 -0.019 0.000 0.336 162 W C -0.279 176.228 176.519 -0.019 0.000 1.038 162 W CA -0.732 56.597 57.345 -0.026 0.000 1.247 162 W CB 1.155 30.595 29.460 -0.034 0.000 1.351 162 W HN 0.488 nan 8.180 nan 0.000 0.446 163 N N 2.667 121.503 118.700 0.227 0.000 2.420 163 N HA 0.375 5.108 4.740 -0.011 0.000 0.249 163 N C -1.008 174.596 175.510 0.157 0.000 1.033 163 N CA 0.328 53.465 53.050 0.143 0.000 0.944 163 N CB 1.029 39.572 38.487 0.094 0.000 1.113 163 N HN 0.265 nan 8.380 nan 0.000 0.502 164 S N 1.153 116.923 115.700 0.116 0.000 2.548 164 S HA 0.520 4.983 4.470 -0.011 0.000 0.286 164 S C 0.362 175.001 174.600 0.064 0.000 1.098 164 S CA -0.869 57.376 58.200 0.074 0.000 0.930 164 S CB 1.733 64.945 63.200 0.021 0.000 1.070 164 S HN 0.564 nan 8.310 nan 0.000 0.480 165 G N 1.317 110.154 108.800 0.062 0.000 3.102 165 G HA2 0.419 4.373 3.960 -0.011 0.000 0.264 165 G HA3 0.419 4.373 3.960 -0.011 0.000 0.264 165 G C 0.602 175.523 174.900 0.036 0.000 0.788 165 G CA 0.261 45.392 45.100 0.050 0.000 2.029 165 G HN 0.776 nan 8.290 nan 0.000 0.608 166 S N 0.418 116.137 115.700 0.032 0.000 4.158 166 S HA -0.343 4.120 4.470 -0.011 0.000 0.542 166 S C 1.002 175.606 174.600 0.008 0.000 1.865 166 S CA 1.508 59.720 58.200 0.019 0.000 4.248 166 S CB -1.605 61.605 63.200 0.017 0.000 0.232 166 S HN 2.013 nan 8.310 nan 0.000 0.455 167 L N 0.269 121.497 121.223 0.009 0.000 4.046 167 L HA 0.117 4.451 4.340 -0.011 0.000 0.501 167 L C 0.047 176.908 176.870 -0.015 0.000 1.119 167 L CA 0.969 55.812 54.840 0.004 0.000 0.674 167 L CB -2.568 39.502 42.059 0.019 0.000 1.299 167 L HN 1.614 nan 8.230 nan 0.000 0.764 168 S N -0.896 114.793 115.700 -0.017 0.000 3.153 168 S HA -0.143 4.321 4.470 -0.011 0.000 0.856 168 S C 0.707 175.276 174.600 -0.053 0.000 1.042 168 S CA 0.601 58.784 58.200 -0.029 0.000 1.234 168 S CB -0.309 62.874 63.200 -0.028 0.000 0.879 168 S HN 1.402 nan 8.310 nan 0.000 0.260 169 S N 3.206 118.881 115.700 -0.042 0.000 2.110 169 S HA 0.432 4.895 4.470 -0.011 0.000 0.152 169 S C 0.875 175.434 174.600 -0.068 0.000 1.404 169 S CA 1.201 59.370 58.200 -0.051 0.000 2.390 169 S CB -0.357 62.827 63.200 -0.026 0.000 0.276 169 S HN 2.235 nan 8.310 nan 0.000 0.349 170 S N -0.688 114.997 115.700 -0.024 0.000 3.931 170 S HA -0.103 4.361 4.470 -0.011 0.000 0.318 170 S C -0.431 174.209 174.600 0.066 0.000 1.098 170 S CA 0.387 58.605 58.200 0.030 0.000 0.900 170 S CB -2.469 60.720 63.200 -0.019 0.000 0.886 170 S HN 1.255 nan 8.310 nan 0.000 0.513 171 V N -0.229 119.721 119.914 0.060 0.000 2.498 171 V HA 0.835 4.949 4.120 -0.011 0.000 0.279 171 V C -0.102 176.101 176.094 0.181 0.000 1.048 171 V CA -0.286 62.057 62.300 0.071 0.000 0.967 171 V CB 0.910 32.746 31.823 0.022 0.000 0.988 171 V HN 0.401 nan 8.190 nan 0.000 0.473 172 H N 1.797 120.773 119.070 -0.156 0.000 2.906 172 H HA 0.577 5.130 4.556 -0.005 0.000 0.324 172 H C -0.244 174.816 175.328 -0.446 0.000 0.973 172 H CA -0.454 55.364 56.048 -0.383 0.000 1.321 172 H CB 1.706 31.092 29.762 -0.626 0.000 1.535 172 H HN 0.783 nan 8.280 nan 0.000 0.518 173 T N 4.897 119.283 114.554 -0.280 0.000 2.753 173 T HA 0.317 4.660 4.350 -0.011 0.000 0.297 173 T C -0.275 174.296 174.700 -0.215 0.000 0.981 173 T CA -0.525 61.507 62.100 -0.115 0.000 0.956 173 T CB -0.375 68.477 68.868 -0.027 0.000 0.936 173 T HN 0.220 nan 8.240 nan 0.000 0.463 174 F N 5.513 125.528 119.950 0.108 0.000 2.410 174 F HA 0.373 4.897 4.527 -0.007 0.000 0.348 174 F C -1.477 174.369 175.800 0.076 0.000 1.106 174 F CA -2.832 55.221 58.000 0.089 0.000 1.163 174 F CB 0.141 39.199 39.000 0.096 0.000 1.129 174 F HN 0.317 nan 8.300 nan 0.000 0.516 175 P HA 0.076 nan 4.420 nan 0.000 0.267 175 P C -0.706 176.689 177.300 0.158 0.000 1.200 175 P CA -0.205 62.977 63.100 0.136 0.000 0.772 175 P CB 0.631 32.391 31.700 0.101 0.000 0.855 176 A N 3.880 126.780 122.820 0.134 0.000 2.388 176 A HA 0.458 4.771 4.320 -0.011 0.000 0.257 176 A C -0.082 177.611 177.584 0.183 0.000 1.095 176 A CA -0.332 51.805 52.037 0.168 0.000 0.791 176 A CB -0.111 18.988 19.000 0.164 0.000 1.029 176 A HN 0.581 nan 8.150 nan 0.000 0.489 177 L N 2.267 123.606 121.223 0.193 0.000 2.386 177 L HA 0.299 4.632 4.340 -0.011 0.000 0.271 177 L C -0.759 176.181 176.870 0.116 0.000 0.993 177 L CA -1.098 53.837 54.840 0.158 0.000 0.819 177 L CB 1.917 44.036 42.059 0.100 0.000 1.294 177 L HN 0.700 nan 8.230 nan 0.000 0.414 178 L N 3.845 125.104 121.223 0.061 0.000 2.704 178 L HA 0.021 4.354 4.340 -0.011 0.000 0.279 178 L C 0.121 176.936 176.870 -0.090 0.000 1.147 178 L CA 0.910 55.672 54.840 -0.130 0.000 0.994 178 L CB -0.110 41.873 42.059 -0.127 0.000 1.332 178 L HN 0.552 nan 8.230 nan 0.000 0.471 179 Q N 3.299 123.036 119.800 -0.105 0.000 2.431 179 Q HA 0.475 4.808 4.340 -0.011 0.000 0.249 179 Q C 0.216 176.160 176.000 -0.093 0.000 1.025 179 Q CA 0.275 56.038 55.803 -0.067 0.000 0.835 179 Q CB 0.516 29.238 28.738 -0.028 0.000 1.207 179 Q HN 1.032 nan 8.270 nan 0.000 0.490 180 S N 1.564 117.213 115.700 -0.085 0.000 4.158 180 S HA -0.183 4.280 4.470 -0.011 0.000 0.623 180 S C 0.716 175.247 174.600 -0.115 0.000 1.867 180 S CA 0.179 58.330 58.200 -0.083 0.000 4.248 180 S CB -1.421 61.735 63.200 -0.073 0.000 0.202 180 S HN 0.722 nan 8.310 nan 0.000 0.456 181 G N 1.155 109.869 108.800 -0.144 0.000 3.815 181 G HA2 0.587 4.540 3.960 -0.011 0.000 0.265 181 G HA3 0.587 4.540 3.960 -0.011 0.000 0.265 181 G C -0.288 174.502 174.900 -0.185 0.000 1.026 181 G CA 0.004 45.004 45.100 -0.166 0.000 0.868 181 G HN 0.427 nan 8.290 nan 0.000 0.476 182 L N -0.405 120.681 121.223 -0.229 0.000 2.279 182 L HA 0.658 4.991 4.340 -0.011 0.000 0.262 182 L C -0.859 175.715 176.870 -0.492 0.000 1.019 182 L CA -1.622 53.062 54.840 -0.260 0.000 0.823 182 L CB 1.358 43.354 42.059 -0.105 0.000 1.358 182 L HN -0.011 nan 8.230 nan 0.000 0.432 183 Y N -1.121 118.941 120.300 -0.396 0.000 2.387 183 Y HA 0.614 5.169 4.550 0.009 0.000 0.330 183 Y C 0.030 175.689 175.900 -0.401 0.000 1.133 183 Y CA -0.689 57.112 58.100 -0.498 0.000 1.152 183 Y CB 1.892 39.878 38.460 -0.791 0.000 1.215 183 Y HN 0.353 nan 8.280 nan 0.000 0.466 184 T N 4.813 119.391 114.554 0.040 0.000 2.841 184 T HA 0.528 4.871 4.350 -0.011 0.000 0.285 184 T C -0.814 174.001 174.700 0.191 0.000 0.991 184 T CA -0.754 61.420 62.100 0.124 0.000 0.966 184 T CB 1.028 69.942 68.868 0.075 0.000 0.962 184 T HN 0.560 nan 8.240 nan 0.000 0.438 185 M N 2.156 121.904 119.600 0.247 0.000 2.618 185 M HA 0.757 5.231 4.480 -0.011 0.000 0.281 185 M C -1.601 174.822 176.300 0.205 0.000 1.267 185 M CA -0.515 54.928 55.300 0.238 0.000 0.845 185 M CB 2.331 35.099 32.600 0.281 0.000 1.732 185 M HN 0.673 nan 8.290 nan 0.000 0.461 186 S N 0.222 116.071 115.700 0.250 0.000 2.671 186 S HA 0.889 5.353 4.470 -0.011 0.000 0.277 186 S C -1.714 173.135 174.600 0.416 0.000 1.165 186 S CA -0.345 58.020 58.200 0.275 0.000 0.822 186 S CB 2.180 65.485 63.200 0.175 0.000 1.150 186 S HN 0.755 nan 8.310 nan 0.000 0.479 187 S N 1.027 116.983 115.700 0.428 0.000 2.533 187 S HA 0.649 5.112 4.470 -0.011 0.000 0.271 187 S C -1.614 173.323 174.600 0.563 0.000 1.143 187 S CA -0.765 57.739 58.200 0.506 0.000 0.891 187 S CB 1.735 65.218 63.200 0.471 0.000 1.105 187 S HN 0.864 nan 8.310 nan 0.000 0.468 188 S N 0.991 116.954 115.700 0.437 0.000 2.532 188 S HA 0.827 5.291 4.470 -0.011 0.000 0.299 188 S C -0.891 173.600 174.600 -0.181 0.000 1.105 188 S CA -0.771 57.518 58.200 0.148 0.000 1.018 188 S CB 1.667 64.951 63.200 0.141 0.000 1.021 188 S HN 0.544 nan 8.310 nan 0.000 0.483 189 V N 2.171 121.721 119.914 -0.607 0.000 2.715 189 V HA 0.740 4.854 4.120 -0.011 0.000 0.310 189 V C -0.680 175.126 176.094 -0.480 0.000 1.054 189 V CA -0.258 61.580 62.300 -0.770 0.000 0.928 189 V CB 2.388 33.341 31.823 -1.450 0.000 1.007 189 V HN 1.124 nan 8.190 nan 0.000 0.437 190 T N 5.012 119.366 114.554 -0.333 0.000 2.809 190 T HA 0.649 4.993 4.350 -0.011 0.000 0.284 190 T C -0.537 174.053 174.700 -0.185 0.000 0.992 190 T CA -0.351 61.616 62.100 -0.222 0.000 0.957 190 T CB 1.327 70.106 68.868 -0.148 0.000 0.942 190 T HN 0.500 nan 8.240 nan 0.000 0.439 191 V N 3.562 123.381 119.914 -0.158 0.000 3.096 191 V HA 0.598 4.711 4.120 -0.011 0.000 0.319 191 V C -2.603 173.489 176.094 -0.004 0.000 1.103 191 V CA -3.005 59.245 62.300 -0.083 0.000 1.016 191 V CB 1.617 33.387 31.823 -0.089 0.000 1.090 191 V HN 0.560 nan 8.190 nan 0.000 0.449 192 P HA 0.311 nan 4.420 nan 0.000 0.287 192 P C 0.479 177.839 177.300 0.101 0.000 1.281 192 P CA -0.081 63.051 63.100 0.053 0.000 0.781 192 P CB 1.163 32.888 31.700 0.041 0.000 0.903 193 S N 1.227 116.980 115.700 0.088 0.000 2.402 193 S HA -0.195 4.268 4.470 -0.011 0.000 0.233 193 S C 1.801 176.436 174.600 0.057 0.000 1.030 193 S CA 1.800 60.055 58.200 0.091 0.000 1.003 193 S CB -0.884 62.352 63.200 0.059 0.000 0.813 193 S HN 0.500 nan 8.310 nan 0.000 0.477 194 S N 1.795 117.521 115.700 0.045 0.000 2.412 194 S HA -0.214 4.250 4.470 -0.011 0.000 0.246 194 S C 1.862 176.480 174.600 0.030 0.000 1.073 194 S CA 2.175 60.392 58.200 0.029 0.000 1.186 194 S CB -1.045 62.171 63.200 0.026 0.000 1.084 194 S HN 0.762 nan 8.310 nan 0.000 0.434 195 T N -2.478 112.113 114.554 0.062 0.000 3.054 195 T HA 0.243 4.586 4.350 -0.011 0.000 0.255 195 T C -0.407 174.356 174.700 0.104 0.000 1.035 195 T CA -0.210 61.929 62.100 0.066 0.000 0.941 195 T CB 0.022 68.932 68.868 0.069 0.000 1.026 195 T HN 0.501 nan 8.240 nan 0.000 0.533 196 W N 2.159 123.457 121.300 -0.003 0.000 2.647 196 W HA 0.456 5.112 4.660 -0.006 0.000 0.328 196 W C -2.579 173.940 176.519 -0.000 0.000 1.018 196 W CA -2.250 55.096 57.345 0.001 0.000 1.245 196 W CB 1.878 31.335 29.460 -0.005 0.000 1.356 196 W HN -0.127 nan 8.180 nan 0.000 0.443 197 P HA -0.192 nan 4.420 nan 0.000 0.216 197 P C 1.155 177.953 177.300 -0.836 0.000 1.153 197 P CA 1.747 64.017 63.100 -1.383 0.000 0.858 197 P CB 0.261 31.482 31.700 -0.798 0.000 0.789 198 S N -0.484 114.974 115.700 -0.402 0.000 2.889 198 S HA -0.023 4.441 4.470 -0.011 0.000 0.235 198 S C 0.686 175.215 174.600 -0.120 0.000 0.978 198 S CA 0.552 58.627 58.200 -0.208 0.000 1.010 198 S CB -0.633 62.493 63.200 -0.124 0.000 0.799 198 S HN 0.184 nan 8.310 nan 0.000 0.534 199 Q N -0.331 119.393 119.800 -0.127 0.000 2.813 199 Q HA 0.312 4.645 4.340 -0.011 0.000 0.338 199 Q C -0.502 175.690 176.000 0.321 0.000 0.785 199 Q CA -0.452 55.409 55.803 0.095 0.000 0.834 199 Q CB 1.310 30.129 28.738 0.134 0.000 1.329 199 Q HN 0.341 nan 8.270 nan 0.000 0.511 200 T N -1.624 113.130 114.554 0.334 0.000 2.888 200 T HA 0.749 5.093 4.350 -0.011 0.000 0.284 200 T C -0.753 174.106 174.700 0.264 0.000 1.017 200 T CA -0.468 61.830 62.100 0.329 0.000 1.022 200 T CB 0.959 69.941 68.868 0.191 0.000 1.013 200 T HN 0.235 nan 8.240 nan 0.000 0.465 201 V N 3.757 123.795 119.914 0.207 0.000 2.419 201 V HA 0.392 4.505 4.120 -0.011 0.000 0.287 201 V C 0.285 176.507 176.094 0.214 0.000 1.017 201 V CA -0.939 61.445 62.300 0.140 0.000 0.844 201 V CB 1.097 32.852 31.823 -0.113 0.000 1.011 201 V HN 1.121 nan 8.190 nan 0.000 0.429 202 T N 2.603 117.274 114.554 0.195 0.000 2.897 202 T HA 0.357 4.701 4.350 -0.011 0.000 0.294 202 T C 0.040 174.737 174.700 -0.005 0.000 1.004 202 T CA -0.294 61.860 62.100 0.090 0.000 1.106 202 T CB 1.285 70.182 68.868 0.047 0.000 0.949 202 T HN 0.917 nan 8.240 nan 0.000 0.520 203 c N 3.409 121.866 118.600 -0.237 0.000 2.437 203 c HA 0.627 5.190 4.570 -0.011 0.000 0.307 203 c C -0.085 173.754 174.090 -0.418 0.000 1.093 203 c CA -0.785 55.130 56.329 -0.689 0.000 1.463 203 c CB -1.120 40.861 42.510 -0.882 0.000 1.926 203 c HN 0.825 nan 8.230 nan 0.000 0.420 204 S N 4.151 119.632 115.700 -0.365 0.000 2.438 204 S HA 0.633 5.097 4.470 -0.011 0.000 0.293 204 S C -0.408 174.052 174.600 -0.233 0.000 1.141 204 S CA -0.551 57.515 58.200 -0.223 0.000 1.080 204 S CB 1.311 64.425 63.200 -0.144 0.000 0.978 204 S HN 0.756 nan 8.310 nan 0.000 0.479 205 V N 2.608 122.405 119.914 -0.196 0.000 2.349 205 V HA 0.651 4.764 4.120 -0.011 0.000 0.284 205 V C 0.306 176.314 176.094 -0.144 0.000 1.014 205 V CA -0.748 61.436 62.300 -0.193 0.000 0.826 205 V CB 0.877 32.566 31.823 -0.223 0.000 1.009 205 V HN 1.026 nan 8.190 nan 0.000 0.431 206 A N 3.152 125.900 122.820 -0.120 0.000 2.302 206 A HA 0.733 5.046 4.320 -0.011 0.000 0.285 206 A C -0.097 177.470 177.584 -0.028 0.000 1.105 206 A CA -0.301 51.694 52.037 -0.071 0.000 0.816 206 A CB 0.500 19.459 19.000 -0.069 0.000 1.067 206 A HN 0.983 nan 8.150 nan 0.000 0.489 207 H N 2.692 121.683 119.070 -0.132 0.000 2.809 207 H HA 0.201 4.747 4.556 -0.016 0.000 0.268 207 H C -2.464 172.821 175.328 -0.071 0.000 1.403 207 H CA -1.157 54.814 56.048 -0.128 0.000 1.564 207 H CB 1.426 31.097 29.762 -0.152 0.000 1.834 207 H HN 0.383 nan 8.280 nan 0.000 0.613 208 P HA -0.205 nan 4.420 nan 0.000 0.217 208 P C 1.370 178.527 177.300 -0.239 0.000 1.162 208 P CA 2.447 65.437 63.100 -0.182 0.000 0.901 208 P CB 0.037 31.645 31.700 -0.153 0.000 0.793 209 A N -1.163 121.400 122.820 -0.429 0.000 2.272 209 A HA -0.056 4.257 4.320 -0.011 0.000 0.213 209 A C 1.385 178.868 177.584 -0.169 0.000 1.183 209 A CA 1.827 53.674 52.037 -0.315 0.000 0.719 209 A CB -0.983 17.787 19.000 -0.384 0.000 0.771 209 A HN 0.353 nan 8.150 nan 0.000 0.484 210 S N -4.190 111.433 115.700 -0.128 0.000 2.849 210 S HA 0.173 4.637 4.470 -0.011 0.000 0.226 210 S C 0.512 175.147 174.600 0.057 0.000 0.809 210 S CA 0.807 59.036 58.200 0.048 0.000 1.324 210 S CB -1.094 62.235 63.200 0.215 0.000 1.275 210 S HN 0.921 nan 8.310 nan 0.000 0.585 211 S N 0.751 116.451 115.700 0.000 0.000 3.119 211 S HA -0.196 4.267 4.470 -0.011 0.000 0.298 211 S C 0.580 175.193 174.600 0.023 0.000 1.294 211 S CA 1.664 59.865 58.200 0.001 0.000 1.091 211 S CB -2.383 60.818 63.200 0.001 0.000 1.271 211 S HN 0.919 nan 8.310 nan 0.000 0.693 212 T N 2.644 117.240 114.554 0.070 0.000 2.928 212 T HA 0.334 4.678 4.350 -0.011 0.000 0.305 212 T C 0.685 175.391 174.700 0.011 0.000 1.035 212 T CA 0.509 62.640 62.100 0.053 0.000 1.145 212 T CB 0.696 69.611 68.868 0.079 0.000 0.963 212 T HN 0.286 nan 8.240 nan 0.000 0.545 213 T N 2.510 117.052 114.554 -0.021 0.000 3.816 213 T HA 0.232 4.575 4.350 -0.011 0.000 0.232 213 T C -0.001 174.663 174.700 -0.059 0.000 1.125 213 T CA -0.561 61.513 62.100 -0.043 0.000 1.609 213 T CB 0.077 68.925 68.868 -0.033 0.000 0.805 213 T HN 0.428 nan 8.240 nan 0.000 0.647 214 V N 1.948 121.813 119.914 -0.081 0.000 2.415 214 V HA 0.321 4.434 4.120 -0.011 0.000 0.267 214 V C -0.240 175.789 176.094 -0.107 0.000 1.042 214 V CA -0.499 61.746 62.300 -0.091 0.000 1.000 214 V CB 0.153 31.908 31.823 -0.113 0.000 1.015 214 V HN 0.487 nan 8.190 nan 0.000 0.478 215 D N 4.728 125.077 120.400 -0.085 0.000 2.453 215 D HA 0.431 5.065 4.640 -0.011 0.000 0.238 215 D C -0.066 176.191 176.300 -0.072 0.000 1.088 215 D CA -0.357 53.586 54.000 -0.095 0.000 0.854 215 D CB 1.497 42.253 40.800 -0.073 0.000 1.076 215 D HN 0.461 nan 8.370 nan 0.000 0.533 216 K N 1.480 121.824 120.400 -0.094 0.000 2.166 216 K HA 0.526 4.839 4.320 -0.011 0.000 0.245 216 K C -0.174 176.420 176.600 -0.011 0.000 0.967 216 K CA -0.898 55.363 56.287 -0.043 0.000 0.863 216 K CB 2.065 34.547 32.500 -0.030 0.000 1.107 216 K HN 0.058 nan 8.250 nan 0.000 0.436 217 K N 1.623 122.046 120.400 0.038 0.000 2.221 217 K HA 0.426 4.739 4.320 -0.011 0.000 0.258 217 K C -1.009 175.664 176.600 0.122 0.000 0.944 217 K CA -0.570 55.768 56.287 0.085 0.000 0.823 217 K CB 1.001 33.552 32.500 0.084 0.000 1.113 217 K HN 0.207 nan 8.250 nan 0.000 0.431 218 L N 2.833 124.161 121.223 0.174 0.000 2.333 218 L HA 0.510 4.843 4.340 -0.011 0.000 0.280 218 L C -0.604 176.522 176.870 0.426 0.000 1.004 218 L CA -0.273 54.706 54.840 0.231 0.000 0.820 218 L CB 1.520 43.660 42.059 0.134 0.000 1.247 218 L HN 0.714 nan 8.230 nan 0.000 0.416 219 E N 0.000 120.452 120.200 0.421 0.000 2.725 219 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 219 E CA 0.000 56.616 56.400 0.360 0.000 0.976 219 E CB 0.000 29.809 29.700 0.182 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440