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 1i9r_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKL ScKASGYIFT SYYMYWVKQA PGQGLEWIGE DATA SEQUENCE INPSNGDTNF NEKFKSKATL TVDKSASTAY MELSSLRSED TAVYYcTRSD DATA SEQUENCE GRNDMDSWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.015 176.000 0.024 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 3.070 122.987 119.914 0.006 0.000 2.405 2 V HA 0.339 4.459 4.120 -0.000 0.000 0.264 2 V C -0.499 175.602 176.094 0.013 0.000 1.048 2 V CA 0.629 62.944 62.300 0.025 0.000 0.966 2 V CB 0.728 32.473 31.823 -0.130 0.000 1.015 2 V HN 0.786 nan 8.190 nan 0.000 0.477 3 Q N 6.266 126.113 119.800 0.078 0.000 2.421 3 Q HA 0.730 5.070 4.340 -0.000 0.000 0.280 3 Q C -1.881 174.168 176.000 0.082 0.000 1.085 3 Q CA -1.103 54.730 55.803 0.050 0.000 0.807 3 Q CB 2.623 31.378 28.738 0.028 0.000 1.405 3 Q HN 0.645 nan 8.270 nan 0.000 0.419 4 L N 2.086 123.336 121.223 0.045 0.000 2.343 4 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 4 L C -1.085 175.792 176.870 0.011 0.000 0.996 4 L CA -1.196 53.662 54.840 0.030 0.000 0.831 4 L CB 2.069 44.124 42.059 -0.007 0.000 1.232 4 L HN 0.534 nan 8.230 nan 0.000 0.413 5 V N 3.103 123.015 119.914 -0.003 0.000 2.294 5 V HA 0.262 4.382 4.120 -0.000 0.000 0.272 5 V C 0.261 176.351 176.094 -0.007 0.000 1.027 5 V CA -0.560 61.742 62.300 0.002 0.000 0.823 5 V CB 1.146 32.968 31.823 -0.002 0.000 1.030 5 V HN 0.762 nan 8.190 nan 0.000 0.457 6 Q N 2.182 121.992 119.800 0.015 0.000 2.535 6 Q HA 0.339 4.679 4.340 -0.000 0.000 0.228 6 Q C 0.870 176.893 176.000 0.038 0.000 1.062 6 Q CA 0.195 56.015 55.803 0.028 0.000 0.967 6 Q CB 0.902 29.681 28.738 0.069 0.000 1.273 6 Q HN 0.965 nan 8.270 nan 0.000 0.554 7 S N -0.075 115.656 115.700 0.053 0.000 2.655 7 S HA 0.537 5.007 4.470 -0.000 0.000 0.265 7 S C 0.365 175.000 174.600 0.058 0.000 1.240 7 S CA -0.481 57.750 58.200 0.052 0.000 0.986 7 S CB 0.794 64.031 63.200 0.061 0.000 0.985 7 S HN 0.717 nan 8.310 nan 0.000 0.562 8 G N 0.046 108.877 108.800 0.051 0.000 2.614 8 G HA2 0.487 4.447 3.960 -0.000 0.000 0.239 8 G HA3 0.487 4.447 3.960 -0.000 0.000 0.239 8 G C 0.337 175.270 174.900 0.055 0.000 1.240 8 G CA -0.280 44.849 45.100 0.049 0.000 0.842 8 G HN 1.236 nan 8.290 nan 0.000 0.584 9 A N 0.704 123.555 122.820 0.051 0.000 2.507 9 A HA 0.493 4.813 4.320 -0.000 0.000 0.235 9 A C 0.288 177.906 177.584 0.056 0.000 1.070 9 A CA 0.357 52.426 52.037 0.054 0.000 0.768 9 A CB 0.367 19.392 19.000 0.042 0.000 1.011 9 A HN 0.650 nan 8.150 nan 0.000 0.502 10 E N -0.352 119.886 120.200 0.063 0.000 2.256 10 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 10 E C -1.471 175.176 176.600 0.079 0.000 0.877 10 E CA -0.390 56.049 56.400 0.064 0.000 0.757 10 E CB 2.134 31.866 29.700 0.053 0.000 1.183 10 E HN 0.427 nan 8.360 nan 0.000 0.418 11 V N 2.983 122.954 119.914 0.095 0.000 2.409 11 V HA 0.696 4.816 4.120 -0.000 0.000 0.291 11 V C -0.681 175.492 176.094 0.131 0.000 1.020 11 V CA -0.857 61.527 62.300 0.141 0.000 0.848 11 V CB 1.403 33.347 31.823 0.203 0.000 0.990 11 V HN 0.444 nan 8.190 nan 0.000 0.430 12 V N 4.801 124.792 119.914 0.129 0.000 2.971 12 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 12 V C -0.786 175.360 176.094 0.086 0.000 1.130 12 V CA -0.920 61.433 62.300 0.089 0.000 0.964 12 V CB 2.660 34.516 31.823 0.056 0.000 1.029 12 V HN 0.993 nan 8.190 nan 0.000 0.427 13 K N 6.212 126.643 120.400 0.051 0.000 2.295 13 K HA 0.511 4.831 4.320 -0.000 0.000 0.270 13 K C -2.653 173.964 176.600 0.028 0.000 1.011 13 K CA -1.757 54.548 56.287 0.029 0.000 0.953 13 K CB -0.416 32.085 32.500 0.002 0.000 0.956 13 K HN 0.391 nan 8.250 nan 0.000 0.477 14 P HA -0.060 nan 4.420 nan 0.000 0.270 14 P C 0.918 178.225 177.300 0.011 0.000 1.216 14 P CA 1.057 64.170 63.100 0.022 0.000 0.788 14 P CB 0.319 32.029 31.700 0.017 0.000 0.883 15 G N -0.520 108.285 108.800 0.008 0.000 2.412 15 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 15 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 15 G C 0.704 175.603 174.900 -0.002 0.000 1.038 15 G CA 0.527 45.627 45.100 0.000 0.000 0.628 15 G HN 0.871 nan 8.290 nan 0.000 0.531 16 A N -0.412 122.409 122.820 0.002 0.000 2.261 16 A HA 0.721 5.041 4.320 -0.000 0.000 0.275 16 A C 0.765 178.344 177.584 -0.008 0.000 1.246 16 A CA 1.388 53.425 52.037 -0.001 0.000 0.810 16 A CB 0.288 19.292 19.000 0.006 0.000 1.168 16 A HN 1.342 nan 8.150 nan 0.000 0.506 17 S N -2.593 113.100 115.700 -0.012 0.000 2.546 17 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 17 S C -1.190 173.395 174.600 -0.026 0.000 1.121 17 S CA -0.343 57.842 58.200 -0.026 0.000 0.887 17 S CB 1.652 64.834 63.200 -0.031 0.000 1.094 17 S HN 1.341 nan 8.310 nan 0.000 0.474 18 V N 2.468 122.355 119.914 -0.045 0.000 2.962 18 V HA 0.698 4.818 4.120 -0.000 0.000 0.313 18 V C -1.342 174.719 176.094 -0.055 0.000 1.099 18 V CA -0.684 61.592 62.300 -0.040 0.000 0.971 18 V CB 1.950 33.747 31.823 -0.043 0.000 1.028 18 V HN 0.803 nan 8.190 nan 0.000 0.430 19 K N 5.411 125.800 120.400 -0.018 0.000 2.530 19 K HA 0.412 4.732 4.320 -0.000 0.000 0.230 19 K C -1.414 175.219 176.600 0.055 0.000 1.002 19 K CA -0.665 55.625 56.287 0.003 0.000 1.014 19 K CB 0.950 33.470 32.500 0.034 0.000 1.286 19 K HN 0.563 nan 8.250 nan 0.000 0.480 20 L N 2.292 123.520 121.223 0.008 0.000 2.426 20 L HA 0.159 4.499 4.340 -0.000 0.000 0.271 20 L C 0.682 177.663 176.870 0.185 0.000 1.169 20 L CA 0.574 55.468 54.840 0.091 0.000 0.836 20 L CB 1.161 43.280 42.059 0.099 0.000 1.112 20 L HN 0.606 nan 8.230 nan 0.000 0.465 21 S N 2.475 118.262 115.700 0.145 0.000 2.638 21 S HA 0.773 5.243 4.470 -0.000 0.000 0.302 21 S C -0.839 173.762 174.600 0.001 0.000 1.096 21 S CA -0.748 57.408 58.200 -0.073 0.000 0.953 21 S CB 1.818 64.855 63.200 -0.272 0.000 1.107 21 S HN 0.844 nan 8.310 nan 0.000 0.503 22 c N 2.994 121.516 118.600 -0.129 0.000 2.599 22 c HA 0.682 5.252 4.570 -0.000 0.000 0.354 22 c C -1.020 172.990 174.090 -0.134 0.000 1.092 22 c CA -0.551 55.712 56.329 -0.111 0.000 1.280 22 c CB 0.127 42.507 42.510 -0.217 0.000 1.829 22 c HN 1.133 nan 8.230 nan 0.000 0.454 23 K N 4.814 125.146 120.400 -0.113 0.000 2.281 23 K HA 0.708 5.028 4.320 -0.000 0.000 0.272 23 K C 0.348 176.901 176.600 -0.078 0.000 1.048 23 K CA -0.029 56.181 56.287 -0.129 0.000 0.898 23 K CB 1.123 33.551 32.500 -0.120 0.000 1.128 23 K HN 0.938 nan 8.250 nan 0.000 0.460 24 A N 2.717 125.487 122.820 -0.083 0.000 2.259 24 A HA 0.664 4.984 4.320 -0.000 0.000 0.278 24 A C -0.525 177.012 177.584 -0.077 0.000 1.107 24 A CA -0.023 52.038 52.037 0.040 0.000 0.828 24 A CB 0.587 19.726 19.000 0.232 0.000 1.111 24 A HN 0.906 nan 8.150 nan 0.000 0.498 25 S N -2.347 113.372 115.700 0.032 0.000 2.680 25 S HA 0.525 4.995 4.470 -0.000 0.000 0.284 25 S C 0.118 174.810 174.600 0.154 0.000 1.055 25 S CA 0.286 58.478 58.200 -0.013 0.000 0.849 25 S CB 0.423 63.610 63.200 -0.021 0.000 1.068 25 S HN 2.744 nan 8.310 nan 0.000 0.453 26 G N 0.443 109.306 108.800 0.106 0.000 2.176 26 G HA2 0.026 3.985 3.960 -0.000 0.000 0.232 26 G HA3 0.026 3.985 3.960 -0.000 0.000 0.232 26 G C -0.230 174.836 174.900 0.276 0.000 0.986 26 G CA 0.799 45.998 45.100 0.166 0.000 0.643 26 G HN 2.305 nan 8.290 nan 0.000 0.522 27 Y N -1.995 118.320 120.300 0.025 0.000 2.788 27 Y HA 0.728 5.278 4.550 -0.000 0.000 0.335 27 Y C -0.444 175.537 175.900 0.136 0.000 1.287 27 Y CA -2.600 55.535 58.100 0.058 0.000 1.068 27 Y CB 0.482 38.936 38.460 -0.010 0.000 1.340 27 Y HN 0.129 nan 8.280 nan 0.000 0.449 28 I N 3.353 124.065 120.570 0.235 0.000 2.421 28 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 28 I C 0.833 177.004 176.117 0.091 0.000 1.089 28 I CA 0.120 61.494 61.300 0.123 0.000 1.354 28 I CB 0.303 38.409 38.000 0.177 0.000 1.413 28 I HN 0.727 nan 8.210 nan 0.000 0.513 29 F N 5.507 125.270 119.950 -0.311 0.000 2.065 29 F HA -0.322 4.205 4.527 -0.000 0.000 0.298 29 F C 2.738 178.525 175.800 -0.021 0.000 1.112 29 F CA 2.466 60.284 58.000 -0.304 0.000 1.212 29 F CB -0.449 38.411 39.000 -0.233 0.000 0.975 29 F HN 0.602 nan 8.300 nan 0.000 0.476 30 T N -2.832 111.728 114.554 0.010 0.000 3.051 30 T HA -0.083 4.266 4.350 -0.000 0.000 0.269 30 T C 1.656 176.282 174.700 -0.124 0.000 1.127 30 T CA 1.240 63.263 62.100 -0.129 0.000 1.107 30 T CB -0.722 68.132 68.868 -0.024 0.000 0.898 30 T HN 0.223 nan 8.240 nan 0.000 0.517 31 S N 0.284 115.941 115.700 -0.072 0.000 2.634 31 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 31 S C -0.832 173.352 174.600 -0.693 0.000 0.952 31 S CA -0.582 57.449 58.200 -0.282 0.000 0.930 31 S CB -0.331 62.717 63.200 -0.254 0.000 0.780 31 S HN 0.653 nan 8.310 nan 0.000 0.498 32 Y N -0.218 120.122 120.300 0.068 0.000 2.386 32 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 32 Y C -0.591 175.331 175.900 0.036 0.000 1.002 32 Y CA -1.539 56.621 58.100 0.099 0.000 1.068 32 Y CB 0.714 39.254 38.460 0.132 0.000 1.203 32 Y HN 0.005 nan 8.280 nan 0.000 0.443 33 Y N 3.174 123.498 120.300 0.039 0.000 2.442 33 Y HA 0.225 4.775 4.550 -0.000 0.000 0.330 33 Y C 0.301 176.224 175.900 0.037 0.000 1.129 33 Y CA -0.218 57.919 58.100 0.063 0.000 1.365 33 Y CB 0.685 39.248 38.460 0.173 0.000 1.233 33 Y HN 0.530 nan 8.280 nan 0.000 0.529 34 M N 4.844 124.505 119.600 0.102 0.000 2.157 34 M HA 0.308 4.788 4.480 -0.000 0.000 0.354 34 M C -1.601 174.831 176.300 0.221 0.000 1.170 34 M CA -0.594 54.722 55.300 0.027 0.000 1.060 34 M CB -0.006 32.573 32.600 -0.036 0.000 1.615 34 M HN 0.426 nan 8.290 nan 0.000 0.460 35 Y N 2.815 123.040 120.300 -0.124 0.000 2.518 35 Y HA 0.623 5.173 4.550 0.000 0.000 0.332 35 Y C -0.950 174.741 175.900 -0.350 0.000 1.276 35 Y CA -1.284 56.762 58.100 -0.091 0.000 1.418 35 Y CB 0.868 39.337 38.460 0.014 0.000 1.527 35 Y HN 0.686 nan 8.280 nan 0.000 0.549 36 W N -0.546 120.624 121.300 -0.216 0.000 3.211 36 W HA 0.633 5.293 4.660 0.000 0.000 0.335 36 W C -1.744 174.615 176.519 -0.266 0.000 1.113 36 W CA -0.566 56.643 57.345 -0.228 0.000 1.235 36 W CB 1.471 30.774 29.460 -0.261 0.000 1.365 36 W HN 0.028 nan 8.180 nan 0.000 0.476 37 V N 2.963 122.942 119.914 0.109 0.000 2.656 37 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 37 V C -0.346 175.818 176.094 0.117 0.000 1.051 37 V CA -1.340 61.037 62.300 0.128 0.000 0.893 37 V CB 1.786 33.759 31.823 0.251 0.000 0.999 37 V HN 0.417 nan 8.190 nan 0.000 0.426 38 K N 3.471 123.862 120.400 -0.014 0.000 2.156 38 K HA 0.771 5.091 4.320 -0.000 0.000 0.254 38 K C -0.795 175.757 176.600 -0.081 0.000 0.950 38 K CA -0.543 55.595 56.287 -0.249 0.000 0.849 38 K CB 2.033 34.383 32.500 -0.250 0.000 1.100 38 K HN 0.725 nan 8.250 nan 0.000 0.434 39 Q N 2.661 122.361 119.800 -0.166 0.000 2.275 39 Q HA 0.534 4.873 4.340 -0.000 0.000 0.258 39 Q C -1.897 174.056 176.000 -0.079 0.000 0.960 39 Q CA -0.653 55.144 55.803 -0.011 0.000 0.801 39 Q CB 1.908 30.716 28.738 0.116 0.000 1.302 39 Q HN 0.818 nan 8.270 nan 0.000 0.433 40 A N 4.655 127.463 122.820 -0.021 0.000 2.312 40 A HA 0.763 5.082 4.320 -0.000 0.000 0.328 40 A C -2.458 175.136 177.584 0.016 0.000 1.158 40 A CA -1.915 50.115 52.037 -0.011 0.000 0.821 40 A CB 0.457 19.472 19.000 0.026 0.000 1.170 40 A HN 0.668 nan 8.150 nan 0.000 0.490 41 P HA -0.014 nan 4.420 nan 0.000 0.255 41 P C 1.229 178.549 177.300 0.034 0.000 1.141 41 P CA 2.548 65.662 63.100 0.025 0.000 0.767 41 P CB 0.049 31.769 31.700 0.033 0.000 0.726 42 G N 2.011 110.831 108.800 0.033 0.000 2.562 42 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.241 42 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.241 42 G C 0.493 175.418 174.900 0.041 0.000 1.120 42 G CA 0.207 45.329 45.100 0.036 0.000 0.673 42 G HN 0.625 nan 8.290 nan 0.000 0.519 43 Q N 2.351 122.178 119.800 0.045 0.000 2.421 43 Q HA 0.547 4.887 4.340 -0.000 0.000 0.255 43 Q C 1.229 177.267 176.000 0.063 0.000 1.013 43 Q CA 0.699 56.536 55.803 0.056 0.000 0.895 43 Q CB 0.472 29.247 28.738 0.062 0.000 1.271 43 Q HN 0.679 nan 8.270 nan 0.000 0.460 44 G N 1.591 110.437 108.800 0.077 0.000 2.489 44 G HA2 0.319 4.279 3.960 -0.000 0.000 0.271 44 G HA3 0.319 4.279 3.960 -0.000 0.000 0.271 44 G C -0.938 174.031 174.900 0.116 0.000 1.427 44 G CA -0.583 44.570 45.100 0.088 0.000 1.057 44 G HN 0.477 nan 8.290 nan 0.000 0.532 45 L N 0.964 122.271 121.223 0.139 0.000 2.265 45 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 45 L C 0.291 177.285 176.870 0.206 0.000 1.058 45 L CA -0.147 54.810 54.840 0.195 0.000 0.809 45 L CB 0.710 42.903 42.059 0.223 0.000 1.179 45 L HN 0.475 nan 8.230 nan 0.000 0.429 46 E N 2.595 122.919 120.200 0.206 0.000 2.210 46 E HA 0.131 4.481 4.350 -0.000 0.000 0.266 46 E C -1.466 175.246 176.600 0.187 0.000 0.883 46 E CA -0.727 55.806 56.400 0.222 0.000 0.761 46 E CB 2.123 31.982 29.700 0.264 0.000 1.156 46 E HN 0.502 nan 8.360 nan 0.000 0.412 47 W N 4.636 125.942 121.300 0.010 0.000 2.322 47 W HA 0.284 4.944 4.660 -0.000 0.000 0.307 47 W C -0.030 176.363 176.519 -0.211 0.000 1.220 47 W CA -0.131 57.173 57.345 -0.068 0.000 1.210 47 W CB 0.457 29.878 29.460 -0.066 0.000 1.223 47 W HN 0.624 nan 8.180 nan 0.000 0.511 48 I N 4.259 124.393 120.570 -0.726 0.000 2.499 48 I HA 0.342 4.512 4.170 -0.000 0.000 0.243 48 I C 1.461 176.879 176.117 -1.166 0.000 1.085 48 I CA 1.072 61.820 61.300 -0.919 0.000 1.422 48 I CB -0.406 37.164 38.000 -0.716 0.000 1.165 48 I HN 0.569 nan 8.210 nan 0.000 0.440 49 G N -0.028 107.695 108.800 -1.796 0.000 2.561 49 G HA2 0.497 4.457 3.960 -0.000 0.000 0.310 49 G HA3 0.497 4.457 3.960 -0.000 0.000 0.310 49 G C -1.846 172.215 174.900 -1.398 0.000 1.292 49 G CA -0.432 43.475 45.100 -1.988 0.000 0.811 49 G HN 0.223 nan 8.290 nan 0.000 0.482 50 E N -1.626 118.193 120.200 -0.635 0.000 2.408 50 E HA 0.765 5.115 4.350 -0.000 0.000 0.275 50 E C -1.846 174.740 176.600 -0.024 0.000 0.935 50 E CA -0.987 55.413 56.400 0.001 0.000 0.775 50 E CB 2.911 32.862 29.700 0.419 0.000 1.277 50 E HN 0.676 nan 8.360 nan 0.000 0.455 51 I N 1.987 122.604 120.570 0.078 0.000 2.644 51 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 51 I C -1.781 174.153 176.117 -0.305 0.000 1.180 51 I CA -0.729 60.535 61.300 -0.060 0.000 1.040 51 I CB 2.105 40.102 38.000 -0.004 0.000 1.255 51 I HN 0.667 nan 8.210 nan 0.000 0.422 52 N N 9.090 127.468 118.700 -0.537 0.000 2.419 52 N HA 0.404 5.144 4.740 -0.000 0.000 0.264 52 N C -2.219 173.027 175.510 -0.439 0.000 1.031 52 N CA -2.297 50.198 53.050 -0.925 0.000 0.951 52 N CB 1.798 39.720 38.487 -0.942 0.000 1.101 52 N HN 0.329 nan 8.380 nan 0.000 0.488 53 P HA -0.057 nan 4.420 nan 0.000 0.227 53 P C 1.265 178.456 177.300 -0.181 0.000 1.161 53 P CA 0.634 63.531 63.100 -0.338 0.000 0.788 53 P CB 0.266 31.473 31.700 -0.821 0.000 0.822 54 S N -0.283 115.299 115.700 -0.195 0.000 2.370 54 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 54 S C 2.059 176.626 174.600 -0.054 0.000 1.033 54 S CA 1.461 59.609 58.200 -0.086 0.000 1.011 54 S CB -1.129 62.023 63.200 -0.081 0.000 0.852 54 S HN -0.023 nan 8.310 nan 0.000 0.457 55 N N 0.635 119.282 118.700 -0.088 0.000 2.124 55 N HA 0.132 4.872 4.740 -0.000 0.000 0.188 55 N C 1.613 177.109 175.510 -0.025 0.000 1.045 55 N CA 1.860 54.880 53.050 -0.050 0.000 0.846 55 N CB -0.524 37.927 38.487 -0.060 0.000 1.020 55 N HN 0.703 nan 8.380 nan 0.000 0.432 56 G N -0.253 108.525 108.800 -0.037 0.000 2.352 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.204 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.204 56 G C -0.109 174.794 174.900 0.007 0.000 1.004 56 G CA 0.210 45.310 45.100 0.000 0.000 0.648 56 G HN 0.514 nan 8.290 nan 0.000 0.491 57 D N 2.047 122.445 120.400 -0.004 0.000 2.571 57 D HA 0.453 5.093 4.640 -0.000 0.000 0.231 57 D C 1.032 177.358 176.300 0.043 0.000 1.133 57 D CA 1.657 55.677 54.000 0.032 0.000 0.862 57 D CB 0.746 41.569 40.800 0.038 0.000 1.179 57 D HN 0.698 nan 8.370 nan 0.000 0.474 58 T N 0.774 115.395 114.554 0.112 0.000 2.864 58 T HA 0.614 4.964 4.350 -0.000 0.000 0.289 58 T C -0.719 174.095 174.700 0.191 0.000 1.082 58 T CA -1.007 61.164 62.100 0.120 0.000 1.009 58 T CB 1.511 70.496 68.868 0.196 0.000 1.234 58 T HN 0.330 nan 8.240 nan 0.000 0.526 59 N N 0.379 119.142 118.700 0.104 0.000 2.578 59 N HA 0.406 5.146 4.740 -0.000 0.000 0.282 59 N C -1.964 173.604 175.510 0.097 0.000 1.119 59 N CA -0.315 52.874 53.050 0.232 0.000 0.948 59 N CB 1.558 40.211 38.487 0.276 0.000 1.546 59 N HN 0.509 nan 8.380 nan 0.000 0.525 60 F N 0.592 120.621 119.950 0.131 0.000 2.497 60 F HA 0.397 4.924 4.527 0.000 0.000 0.331 60 F C 1.085 177.060 175.800 0.291 0.000 1.060 60 F CA -0.951 57.084 58.000 0.059 0.000 0.989 60 F CB 0.806 39.822 39.000 0.025 0.000 1.245 60 F HN 0.287 nan 8.300 nan 0.000 0.486 61 N N 1.276 120.277 118.700 0.502 0.000 2.422 61 N HA 0.045 4.785 4.740 -0.000 0.000 0.264 61 N C 0.804 176.582 175.510 0.446 0.000 1.063 61 N CA 0.096 53.493 53.050 0.579 0.000 0.959 61 N CB 1.007 39.885 38.487 0.652 0.000 1.087 61 N HN 0.586 nan 8.380 nan 0.000 0.483 62 E N 2.977 123.365 120.200 0.312 0.000 2.113 62 E HA -0.316 4.034 4.350 -0.000 0.000 0.210 62 E C 1.079 177.780 176.600 0.167 0.000 1.040 62 E CA 1.910 58.429 56.400 0.198 0.000 0.847 62 E CB -0.050 29.730 29.700 0.133 0.000 0.755 62 E HN 0.737 nan 8.360 nan 0.000 0.459 63 K N -1.059 119.449 120.400 0.180 0.000 2.444 63 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 63 K C 0.572 177.059 176.600 -0.188 0.000 1.045 63 K CA 1.344 57.642 56.287 0.018 0.000 0.934 63 K CB -0.231 32.300 32.500 0.051 0.000 0.756 63 K HN 0.244 nan 8.250 nan 0.000 0.477 64 F N -1.261 118.756 119.950 0.112 0.000 2.856 64 F HA 0.306 4.833 4.527 0.000 0.000 0.338 64 F C 1.325 177.155 175.800 0.049 0.000 1.100 64 F CA -0.642 57.418 58.000 0.100 0.000 1.150 64 F CB 0.385 39.473 39.000 0.146 0.000 1.101 64 F HN -0.191 nan 8.300 nan 0.000 0.548 65 K N 1.158 121.644 120.400 0.144 0.000 2.173 65 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 65 K C 2.042 178.517 176.600 -0.209 0.000 1.046 65 K CA 1.982 58.202 56.287 -0.112 0.000 0.929 65 K CB -0.348 32.111 32.500 -0.067 0.000 0.720 65 K HN 0.413 nan 8.250 nan 0.000 0.453 66 S N -0.566 115.082 115.700 -0.087 0.000 2.371 66 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 66 S C 2.001 176.564 174.600 -0.062 0.000 1.036 66 S CA 0.557 58.703 58.200 -0.090 0.000 0.965 66 S CB -0.137 63.025 63.200 -0.063 0.000 0.845 66 S HN 0.060 nan 8.310 nan 0.000 0.475 67 K N 2.256 122.664 120.400 0.013 0.000 2.148 67 K HA 0.322 4.642 4.320 -0.000 0.000 0.204 67 K C 0.727 177.353 176.600 0.043 0.000 1.050 67 K CA 0.930 57.250 56.287 0.055 0.000 0.942 67 K CB -0.442 32.154 32.500 0.161 0.000 0.724 67 K HN 0.589 nan 8.250 nan 0.000 0.446 68 A N -0.583 122.284 122.820 0.078 0.000 2.311 68 A HA 0.612 4.932 4.320 -0.000 0.000 0.334 68 A C -0.853 176.770 177.584 0.065 0.000 1.139 68 A CA -0.566 51.526 52.037 0.091 0.000 0.830 68 A CB 1.307 20.451 19.000 0.241 0.000 1.234 68 A HN 0.102 nan 8.150 nan 0.000 0.483 69 T N 2.357 116.942 114.554 0.050 0.000 3.103 69 T HA 0.356 4.706 4.350 -0.000 0.000 0.352 69 T C -0.471 174.250 174.700 0.036 0.000 1.048 69 T CA -0.242 61.896 62.100 0.064 0.000 1.175 69 T CB -0.128 68.718 68.868 -0.038 0.000 1.029 69 T HN 0.479 nan 8.240 nan 0.000 0.498 70 L N 3.079 124.396 121.223 0.158 0.000 2.416 70 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 70 L C 0.902 177.799 176.870 0.044 0.000 1.161 70 L CA -0.083 54.717 54.840 -0.068 0.000 0.845 70 L CB 0.711 42.641 42.059 -0.216 0.000 1.119 70 L HN 0.699 nan 8.230 nan 0.000 0.464 71 T N 1.645 116.246 114.554 0.080 0.000 2.840 71 T HA 0.644 4.994 4.350 -0.000 0.000 0.317 71 T C -1.089 173.763 174.700 0.254 0.000 1.401 71 T CA -0.586 61.581 62.100 0.113 0.000 1.028 71 T CB 1.931 70.821 68.868 0.037 0.000 1.317 71 T HN 0.579 nan 8.240 nan 0.000 0.495 72 V N 0.346 120.398 119.914 0.229 0.000 3.087 72 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 72 V C -1.713 174.566 176.094 0.307 0.000 1.187 72 V CA -0.780 61.743 62.300 0.371 0.000 0.999 72 V CB 2.259 34.280 31.823 0.330 0.000 1.049 72 V HN 1.044 nan 8.190 nan 0.000 0.431 73 D N 2.850 123.487 120.400 0.395 0.000 2.514 73 D HA 0.309 4.949 4.640 -0.000 0.000 0.267 73 D C 1.061 177.476 176.300 0.192 0.000 1.165 73 D CA -0.196 53.945 54.000 0.235 0.000 0.958 73 D CB 0.890 41.826 40.800 0.227 0.000 0.992 73 D HN 0.713 nan 8.370 nan 0.000 0.506 74 K N 0.670 121.216 120.400 0.244 0.000 2.108 74 K HA -0.329 3.991 4.320 -0.000 0.000 0.219 74 K C 1.685 178.335 176.600 0.084 0.000 1.054 74 K CA 2.139 58.579 56.287 0.255 0.000 0.945 74 K CB -0.148 32.450 32.500 0.163 0.000 0.728 74 K HN 0.433 nan 8.250 nan 0.000 0.462 75 S N 0.005 115.730 115.700 0.041 0.000 2.351 75 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 75 S C 1.920 176.477 174.600 -0.073 0.000 1.035 75 S CA 1.550 59.745 58.200 -0.009 0.000 1.031 75 S CB -0.344 62.859 63.200 0.004 0.000 0.928 75 S HN 0.396 nan 8.310 nan 0.000 0.433 76 A N 0.472 123.255 122.820 -0.062 0.000 2.258 76 A HA 0.409 4.729 4.320 -0.000 0.000 0.206 76 A C 1.182 178.591 177.584 -0.291 0.000 1.222 76 A CA 1.062 53.034 52.037 -0.108 0.000 0.822 76 A CB -1.313 17.679 19.000 -0.012 0.000 0.804 76 A HN 1.394 nan 8.150 nan 0.000 0.483 77 S N -0.682 114.710 115.700 -0.512 0.000 3.477 77 S HA -0.151 4.319 4.470 -0.000 0.000 0.371 77 S C 0.095 173.952 174.600 -1.237 0.000 0.965 77 S CA 1.044 58.428 58.200 -1.360 0.000 1.239 77 S CB -1.626 61.028 63.200 -0.911 0.000 0.918 77 S HN 0.811 nan 8.310 nan 0.000 0.498 78 T N 1.807 115.998 114.554 -0.604 0.000 2.933 78 T HA 0.755 5.104 4.350 -0.000 0.000 0.305 78 T C -0.268 174.566 174.700 0.223 0.000 1.092 78 T CA 0.040 62.047 62.100 -0.155 0.000 1.008 78 T CB 1.875 70.629 68.868 -0.190 0.000 1.102 78 T HN 0.843 nan 8.240 nan 0.000 0.469 79 A N 2.080 124.987 122.820 0.146 0.000 2.330 79 A HA 0.947 5.267 4.320 -0.000 0.000 0.329 79 A C -1.747 175.923 177.584 0.143 0.000 1.135 79 A CA -0.706 51.552 52.037 0.367 0.000 0.817 79 A CB 0.993 20.279 19.000 0.477 0.000 1.269 79 A HN 0.831 nan 8.150 nan 0.000 0.469 80 Y N -0.646 119.850 120.300 0.328 0.000 2.534 80 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 80 Y C -0.221 175.534 175.900 -0.243 0.000 1.031 80 Y CA -0.604 57.579 58.100 0.139 0.000 1.022 80 Y CB 2.506 40.998 38.460 0.054 0.000 1.292 80 Y HN 0.755 nan 8.280 nan 0.000 0.459 81 M N 2.515 121.877 119.600 -0.398 0.000 2.326 81 M HA 0.453 4.933 4.480 -0.000 0.000 0.306 81 M C -1.671 174.423 176.300 -0.343 0.000 1.054 81 M CA -0.343 54.508 55.300 -0.748 0.000 0.922 81 M CB 1.909 33.617 32.600 -1.486 0.000 1.632 81 M HN 0.792 nan 8.290 nan 0.000 0.436 82 E N 5.330 125.384 120.200 -0.243 0.000 2.186 82 E HA 0.444 4.794 4.350 -0.000 0.000 0.255 82 E C -1.813 174.699 176.600 -0.146 0.000 0.881 82 E CA -0.501 55.809 56.400 -0.150 0.000 0.752 82 E CB 1.195 30.840 29.700 -0.091 0.000 1.176 82 E HN 0.746 nan 8.360 nan 0.000 0.421 83 L N 3.173 124.297 121.223 -0.165 0.000 2.312 83 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 83 L C 0.000 176.821 176.870 -0.081 0.000 1.070 83 L CA -0.450 54.312 54.840 -0.131 0.000 0.805 83 L CB 1.460 43.396 42.059 -0.206 0.000 1.174 83 L HN 0.486 nan 8.230 nan 0.000 0.434 84 S N -0.363 115.306 115.700 -0.052 0.000 2.634 84 S HA 0.562 5.032 4.470 -0.000 0.000 0.296 84 S C -0.075 174.510 174.600 -0.024 0.000 1.104 84 S CA -0.504 57.672 58.200 -0.040 0.000 0.920 84 S CB 1.721 64.894 63.200 -0.044 0.000 1.111 84 S HN 0.738 nan 8.310 nan 0.000 0.493 85 S N -0.431 115.257 115.700 -0.020 0.000 3.436 85 S HA -0.175 4.295 4.470 -0.000 0.000 0.393 85 S C -0.176 174.423 174.600 -0.002 0.000 0.914 85 S CA 0.050 58.242 58.200 -0.013 0.000 1.317 85 S CB -2.380 60.809 63.200 -0.018 0.000 0.920 85 S HN 0.737 nan 8.310 nan 0.000 0.564 86 L N 1.480 122.705 121.223 0.004 0.000 2.418 86 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 86 L C 1.238 178.125 176.870 0.028 0.000 1.135 86 L CA -0.179 54.673 54.840 0.021 0.000 0.870 86 L CB 0.315 42.389 42.059 0.026 0.000 1.154 86 L HN 0.431 nan 8.230 nan 0.000 0.462 87 R N 0.923 121.444 120.500 0.034 0.000 2.527 87 R HA 0.238 4.578 4.340 -0.000 0.000 0.243 87 R C 1.357 177.688 176.300 0.051 0.000 1.206 87 R CA 0.010 56.129 56.100 0.032 0.000 1.134 87 R CB 0.518 30.833 30.300 0.024 0.000 1.347 87 R HN 0.660 nan 8.270 nan 0.000 0.580 88 S N 0.298 116.027 115.700 0.049 0.000 2.387 88 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 88 S C 0.946 175.591 174.600 0.076 0.000 1.026 88 S CA 1.120 59.358 58.200 0.063 0.000 0.972 88 S CB -0.140 63.091 63.200 0.050 0.000 0.814 88 S HN 0.584 nan 8.310 nan 0.000 0.477 89 E N 1.498 121.737 120.200 0.065 0.000 2.526 89 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 89 E C 0.778 177.443 176.600 0.108 0.000 1.091 89 E CA 0.517 56.961 56.400 0.074 0.000 0.880 89 E CB -0.343 29.387 29.700 0.051 0.000 0.873 89 E HN 0.525 nan 8.360 nan 0.000 0.527 90 D N 0.171 120.648 120.400 0.128 0.000 2.348 90 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 90 D C -0.057 176.401 176.300 0.263 0.000 0.998 90 D CA 0.425 54.545 54.000 0.200 0.000 0.873 90 D CB 0.028 40.922 40.800 0.157 0.000 0.925 90 D HN 0.055 nan 8.370 nan 0.000 0.524 91 T N 1.112 115.776 114.554 0.184 0.000 2.902 91 T HA 0.492 4.842 4.350 -0.000 0.000 0.301 91 T C 0.350 175.129 174.700 0.131 0.000 1.012 91 T CA 0.172 62.378 62.100 0.176 0.000 1.151 91 T CB 1.232 70.177 68.868 0.129 0.000 0.946 91 T HN 0.194 nan 8.240 nan 0.000 0.542 92 A N 2.521 125.406 122.820 0.108 0.000 2.396 92 A HA 0.534 4.854 4.320 -0.000 0.000 0.291 92 A C -1.612 175.880 177.584 -0.154 0.000 1.021 92 A CA -0.846 51.147 52.037 -0.073 0.000 0.563 92 A CB 0.387 19.262 19.000 -0.209 0.000 1.507 92 A HN 0.626 nan 8.150 nan 0.000 0.646 93 V N 0.609 120.323 119.914 -0.332 0.000 2.417 93 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 93 V C -1.327 174.384 176.094 -0.638 0.000 1.024 93 V CA -0.243 61.834 62.300 -0.372 0.000 0.861 93 V CB 1.041 32.622 31.823 -0.403 0.000 0.985 93 V HN 0.659 nan 8.190 nan 0.000 0.436 94 Y N 4.047 124.227 120.300 -0.199 0.000 2.335 94 Y HA 0.593 5.143 4.550 -0.000 0.000 0.339 94 Y C -0.356 175.475 175.900 -0.114 0.000 0.987 94 Y CA -0.418 57.647 58.100 -0.057 0.000 1.140 94 Y CB 1.152 39.670 38.460 0.096 0.000 1.173 94 Y HN 0.514 nan 8.280 nan 0.000 0.486 95 Y N 2.064 122.495 120.300 0.218 0.000 2.387 95 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 95 Y C 0.222 176.022 175.900 -0.167 0.000 1.067 95 Y CA -1.842 56.321 58.100 0.106 0.000 1.114 95 Y CB 1.323 39.948 38.460 0.276 0.000 1.208 95 Y HN 0.708 nan 8.280 nan 0.000 0.458 96 c N 1.161 119.618 118.600 -0.239 0.000 2.355 96 c HA 0.929 5.499 4.570 -0.000 0.000 0.332 96 c C -0.034 173.708 174.090 -0.579 0.000 1.255 96 c CA -0.479 55.343 56.329 -0.845 0.000 1.792 96 c CB 0.595 42.436 42.510 -1.115 0.000 2.300 96 c HN 0.952 nan 8.230 nan 0.000 0.515 97 T N 2.770 116.913 114.554 -0.685 0.000 2.982 97 T HA 0.425 4.775 4.350 -0.000 0.000 0.321 97 T C -1.088 173.271 174.700 -0.567 0.000 1.229 97 T CA -0.421 61.231 62.100 -0.746 0.000 1.044 97 T CB 1.348 69.284 68.868 -1.553 0.000 1.184 97 T HN 0.997 nan 8.240 nan 0.000 0.477 98 R N 2.971 123.200 120.500 -0.453 0.000 2.267 98 R HA 0.375 4.715 4.340 -0.000 0.000 0.319 98 R C 0.252 176.305 176.300 -0.412 0.000 1.067 98 R CA -0.094 55.795 56.100 -0.351 0.000 0.936 98 R CB 0.576 30.637 30.300 -0.397 0.000 1.006 98 R HN 0.827 nan 8.270 nan 0.000 0.452 99 S N 2.146 117.592 115.700 -0.423 0.000 2.554 99 S HA 0.078 4.548 4.470 -0.000 0.000 0.278 99 S C -0.255 174.288 174.600 -0.096 0.000 1.242 99 S CA -0.835 57.071 58.200 -0.490 0.000 1.051 99 S CB 1.637 64.327 63.200 -0.851 0.000 0.986 99 S HN 0.561 nan 8.310 nan 0.000 0.502 100 D N 1.870 122.228 120.400 -0.070 0.000 2.493 100 D HA 0.459 5.099 4.640 -0.000 0.000 0.235 100 D C 1.080 177.410 176.300 0.050 0.000 1.117 100 D CA 0.449 54.491 54.000 0.070 0.000 0.930 100 D CB -0.332 40.464 40.800 -0.005 0.000 1.010 100 D HN 1.087 nan 8.370 nan 0.000 0.514 101 G N 3.872 112.708 108.800 0.061 0.000 2.160 101 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 101 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 101 G C 0.575 175.443 174.900 -0.053 0.000 1.022 101 G CA 0.088 45.179 45.100 -0.016 0.000 0.741 101 G HN 0.687 nan 8.290 nan 0.000 0.508 102 R N -2.199 118.280 120.500 -0.034 0.000 3.422 102 R HA -0.254 4.086 4.340 -0.000 0.000 0.267 102 R C 0.919 177.257 176.300 0.064 0.000 1.074 102 R CA 1.478 57.607 56.100 0.048 0.000 0.718 102 R CB -1.726 28.521 30.300 -0.087 0.000 1.157 102 R HN 0.688 nan 8.270 nan 0.000 0.440 103 N N -0.328 118.383 118.700 0.018 0.000 3.342 103 N HA 0.016 4.756 4.740 -0.000 0.000 0.211 103 N C -0.996 174.524 175.510 0.017 0.000 1.380 103 N CA -0.013 53.047 53.050 0.016 0.000 1.192 103 N CB 0.300 38.783 38.487 -0.007 0.000 1.060 103 N HN 0.291 nan 8.380 nan 0.000 0.743 104 D N 2.598 122.995 120.400 -0.004 0.000 2.389 104 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 104 D C -0.383 175.892 176.300 -0.042 0.000 1.128 104 D CA 0.351 54.354 54.000 0.005 0.000 0.884 104 D CB 0.763 41.563 40.800 -0.000 0.000 1.194 104 D HN 0.285 nan 8.370 nan 0.000 0.441 105 M N 1.694 121.295 119.600 0.001 0.000 2.365 105 M HA 0.129 4.609 4.480 -0.000 0.000 0.350 105 M C -0.044 176.290 176.300 0.057 0.000 1.274 105 M CA -0.772 54.462 55.300 -0.110 0.000 1.252 105 M CB 0.586 33.123 32.600 -0.105 0.000 1.297 105 M HN 0.274 nan 8.290 nan 0.000 0.438 106 D N 0.403 120.766 120.400 -0.062 0.000 2.349 106 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 106 D C -0.491 175.810 176.300 0.001 0.000 1.029 106 D CA 0.108 54.096 54.000 -0.020 0.000 0.879 106 D CB 0.343 41.083 40.800 -0.101 0.000 0.906 106 D HN 0.356 nan 8.370 nan 0.000 0.528 107 S N -0.831 114.865 115.700 -0.005 0.000 2.543 107 S HA 0.485 4.955 4.470 -0.000 0.000 0.271 107 S C -1.628 173.023 174.600 0.085 0.000 1.148 107 S CA -1.000 57.235 58.200 0.059 0.000 0.914 107 S CB 0.874 63.986 63.200 -0.146 0.000 1.096 107 S HN 0.157 nan 8.310 nan 0.000 0.471 108 W N 1.154 122.351 121.300 -0.172 0.000 2.844 108 W HA 0.722 5.382 4.660 -0.000 0.000 0.340 108 W C 0.637 177.093 176.519 -0.105 0.000 1.093 108 W CA -0.836 56.408 57.345 -0.167 0.000 1.212 108 W CB 0.727 30.023 29.460 -0.272 0.000 1.422 108 W HN 0.883 nan 8.180 nan 0.000 0.515 109 G N 0.781 109.665 108.800 0.140 0.000 2.653 109 G HA2 0.206 4.166 3.960 -0.000 0.000 0.265 109 G HA3 0.206 4.166 3.960 -0.000 0.000 0.265 109 G C 0.352 175.394 174.900 0.236 0.000 1.237 109 G CA -0.294 44.880 45.100 0.124 0.000 0.946 109 G HN 0.559 nan 8.290 nan 0.000 0.522 110 Q N -0.314 119.599 119.800 0.187 0.000 2.096 110 Q HA 0.269 4.609 4.340 -0.000 0.000 0.204 110 Q C 1.334 177.575 176.000 0.402 0.000 0.982 110 Q CA 1.336 57.266 55.803 0.212 0.000 0.850 110 Q CB -0.332 28.483 28.738 0.129 0.000 0.901 110 Q HN 1.305 nan 8.270 nan 0.000 0.422 111 G N -1.401 107.604 108.800 0.342 0.000 2.484 111 G HA2 0.049 4.008 3.960 -0.000 0.000 0.685 111 G HA3 0.049 4.008 3.960 -0.000 0.000 0.685 111 G C -0.921 173.987 174.900 0.014 0.000 1.294 111 G CA -0.606 44.551 45.100 0.094 0.000 0.879 111 G HN -0.003 nan 8.290 nan 0.000 0.646 112 T N 2.078 116.619 114.554 -0.023 0.000 2.841 112 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 112 T C -0.057 174.694 174.700 0.085 0.000 0.991 112 T CA -0.633 61.512 62.100 0.075 0.000 0.966 112 T CB 1.641 70.600 68.868 0.151 0.000 0.962 112 T HN 0.703 nan 8.240 nan 0.000 0.438 113 L N 4.979 126.241 121.223 0.065 0.000 2.295 113 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 113 L C -0.754 176.189 176.870 0.121 0.000 1.079 113 L CA -0.236 54.644 54.840 0.067 0.000 0.830 113 L CB 0.433 42.505 42.059 0.022 0.000 1.200 113 L HN 0.426 nan 8.230 nan 0.000 0.438 114 V N 4.778 124.821 119.914 0.216 0.000 2.333 114 V HA 0.254 4.374 4.120 -0.000 0.000 0.274 114 V C 0.453 176.649 176.094 0.170 0.000 1.028 114 V CA -0.284 62.127 62.300 0.185 0.000 0.851 114 V CB 1.772 33.696 31.823 0.168 0.000 1.000 114 V HN 0.830 nan 8.190 nan 0.000 0.456 115 T N 5.282 119.909 114.554 0.121 0.000 2.791 115 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 115 T C -0.704 174.083 174.700 0.145 0.000 0.999 115 T CA -0.544 61.627 62.100 0.120 0.000 0.952 115 T CB 1.149 70.058 68.868 0.068 0.000 0.938 115 T HN 0.681 nan 8.240 nan 0.000 0.444 116 V N 3.441 123.442 119.914 0.146 0.000 2.334 116 V HA 0.895 5.014 4.120 -0.000 0.000 0.281 116 V C -0.215 175.970 176.094 0.152 0.000 1.016 116 V CA -0.347 62.035 62.300 0.138 0.000 0.832 116 V CB 0.416 32.300 31.823 0.100 0.000 0.999 116 V HN 1.040 nan 8.190 nan 0.000 0.439 117 S N 3.242 119.057 115.700 0.192 0.000 2.579 117 S HA 0.562 5.032 4.470 -0.000 0.000 0.272 117 S C 0.710 175.334 174.600 0.040 0.000 1.141 117 S CA 0.070 58.368 58.200 0.164 0.000 0.843 117 S CB 2.009 65.422 63.200 0.355 0.000 1.122 117 S HN 1.148 nan 8.310 nan 0.000 0.468 118 S N 1.830 117.511 115.700 -0.032 0.000 2.436 118 S HA 0.311 4.781 4.470 -0.000 0.000 0.228 118 S C 1.330 175.800 174.600 -0.216 0.000 1.014 118 S CA 0.310 58.456 58.200 -0.091 0.000 0.950 118 S CB -0.945 62.217 63.200 -0.064 0.000 0.784 118 S HN 1.311 nan 8.310 nan 0.000 0.504 119 A N 1.791 124.403 122.820 -0.347 0.000 2.552 119 A HA 0.440 4.760 4.320 -0.000 0.000 0.241 119 A C 0.363 177.468 177.584 -0.798 0.000 1.103 119 A CA 0.059 51.725 52.037 -0.619 0.000 0.789 119 A CB -0.030 18.420 19.000 -0.916 0.000 1.050 119 A HN 0.373 nan 8.150 nan 0.000 0.515 120 S N -0.637 114.670 115.700 -0.655 0.000 2.547 120 S HA 0.481 4.951 4.470 -0.000 0.000 0.281 120 S C -0.224 174.228 174.600 -0.246 0.000 1.118 120 S CA -0.509 57.443 58.200 -0.414 0.000 0.947 120 S CB 1.513 64.596 63.200 -0.194 0.000 1.053 120 S HN 0.894 nan 8.310 nan 0.000 0.482 121 T N 3.121 117.649 114.554 -0.044 0.000 2.746 121 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 121 T C 0.005 174.788 174.700 0.139 0.000 1.022 121 T CA 1.131 63.331 62.100 0.167 0.000 1.144 121 T CB -0.308 68.631 68.868 0.118 0.000 1.061 121 T HN 0.802 nan 8.240 nan 0.000 0.470 122 K N 0.871 121.432 120.400 0.269 0.000 2.636 122 K HA 0.504 4.824 4.320 -0.000 0.000 0.268 122 K C -0.205 176.650 176.600 0.425 0.000 0.958 122 K CA -0.576 55.857 56.287 0.243 0.000 0.875 122 K CB 0.583 33.189 32.500 0.176 0.000 1.382 122 K HN 0.679 nan 8.250 nan 0.000 0.405 123 G N 2.498 111.494 108.800 0.328 0.000 2.634 123 G HA2 0.473 4.433 3.960 -0.000 0.000 0.255 123 G HA3 0.473 4.433 3.960 -0.000 0.000 0.255 123 G C -2.353 172.713 174.900 0.277 0.000 1.205 123 G CA -1.106 44.230 45.100 0.394 0.000 0.884 123 G HN 0.534 nan 8.290 nan 0.000 0.549 124 P HA 0.382 nan 4.420 nan 0.000 0.297 124 P C -0.603 176.676 177.300 -0.034 0.000 1.307 124 P CA -0.539 62.566 63.100 0.008 0.000 0.773 124 P CB 1.554 33.029 31.700 -0.374 0.000 1.265 125 S N -1.102 114.557 115.700 -0.068 0.000 2.513 125 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 125 S C -0.430 173.896 174.600 -0.457 0.000 1.087 125 S CA -0.570 57.495 58.200 -0.224 0.000 1.012 125 S CB 1.115 64.341 63.200 0.043 0.000 1.044 125 S HN 0.386 nan 8.310 nan 0.000 0.485 126 V N 0.554 119.980 119.914 -0.814 0.000 2.680 126 V HA 0.852 4.972 4.120 -0.000 0.000 0.309 126 V C -1.527 173.951 176.094 -1.026 0.000 1.052 126 V CA -0.745 61.166 62.300 -0.648 0.000 0.908 126 V CB 1.029 32.628 31.823 -0.374 0.000 1.001 126 V HN 0.696 nan 8.190 nan 0.000 0.431 127 F N 4.205 124.153 119.950 -0.003 0.000 2.561 127 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 127 F C -2.460 173.361 175.800 0.036 0.000 1.126 127 F CA -2.343 55.667 58.000 0.017 0.000 0.918 127 F CB 2.596 41.609 39.000 0.020 0.000 1.199 127 F HN 0.390 nan 8.300 nan 0.000 0.444 128 P HA 0.190 nan 4.420 nan 0.000 0.271 128 P C -0.730 176.674 177.300 0.174 0.000 1.218 128 P CA -0.078 63.123 63.100 0.167 0.000 0.780 128 P CB 1.238 33.023 31.700 0.141 0.000 0.901 129 L N 1.841 123.165 121.223 0.168 0.000 2.506 129 L HA 0.450 4.790 4.340 -0.000 0.000 0.247 129 L C 0.772 177.716 176.870 0.123 0.000 1.141 129 L CA -0.798 54.123 54.840 0.134 0.000 0.973 129 L CB 0.585 42.727 42.059 0.139 0.000 1.319 129 L HN 0.323 nan 8.230 nan 0.000 0.455 130 A N 3.113 125.998 122.820 0.109 0.000 2.425 130 A HA 0.580 4.900 4.320 -0.000 0.000 0.249 130 A C -2.050 175.577 177.584 0.073 0.000 1.084 130 A CA -1.010 51.087 52.037 0.099 0.000 0.781 130 A CB -0.232 18.824 19.000 0.094 0.000 1.019 130 A HN 0.308 nan 8.150 nan 0.000 0.490 131 P HA 0.212 nan 4.420 nan 0.000 0.268 131 P C -0.180 177.148 177.300 0.045 0.000 1.208 131 P CA 0.340 63.470 63.100 0.049 0.000 0.777 131 P CB 0.821 32.554 31.700 0.055 0.000 0.875 132 S N -0.942 114.778 115.700 0.034 0.000 2.611 132 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 132 S C 1.020 175.634 174.600 0.022 0.000 1.131 132 S CA -0.038 58.179 58.200 0.029 0.000 0.826 132 S CB 0.222 63.439 63.200 0.028 0.000 1.095 132 S HN 0.304 nan 8.310 nan 0.000 0.461 133 S N 1.545 117.257 115.700 0.019 0.000 2.407 133 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 133 S C 1.317 175.924 174.600 0.013 0.000 1.036 133 S CA 1.657 59.866 58.200 0.015 0.000 1.013 133 S CB -0.947 62.261 63.200 0.013 0.000 0.820 133 S HN 0.853 nan 8.310 nan 0.000 0.476 134 K N 2.010 122.418 120.400 0.014 0.000 2.555 134 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 134 K C 1.241 177.849 176.600 0.012 0.000 1.032 134 K CA 0.949 57.243 56.287 0.012 0.000 1.004 134 K CB -0.142 32.365 32.500 0.011 0.000 0.804 134 K HN 0.536 nan 8.250 nan 0.000 0.496 135 S N -0.595 115.114 115.700 0.015 0.000 2.977 135 S HA 0.148 4.618 4.470 -0.000 0.000 0.250 135 S C -0.291 174.316 174.600 0.011 0.000 1.005 135 S CA -0.795 57.413 58.200 0.014 0.000 1.081 135 S CB 0.424 63.636 63.200 0.019 0.000 1.018 135 S HN -0.028 nan 8.310 nan 0.000 0.539 136 T N 2.002 116.562 114.554 0.010 0.000 3.317 136 T HA 0.363 4.713 4.350 -0.000 0.000 0.361 136 T C -0.435 174.269 174.700 0.007 0.000 1.499 136 T CA -0.301 61.804 62.100 0.009 0.000 1.529 136 T CB 0.830 69.706 68.868 0.012 0.000 0.997 136 T HN 0.290 nan 8.240 nan 0.000 0.624 137 S N 2.187 117.889 115.700 0.005 0.000 2.531 137 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 137 S C 1.383 175.985 174.600 0.003 0.000 1.305 137 S CA 0.417 58.619 58.200 0.004 0.000 1.058 137 S CB 0.579 63.781 63.200 0.004 0.000 0.899 137 S HN 1.054 nan 8.310 nan 0.000 0.493 138 G N 3.458 112.260 108.800 0.004 0.000 2.582 138 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.300 138 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.300 138 G C 1.005 175.908 174.900 0.004 0.000 1.300 138 G CA -0.020 45.082 45.100 0.003 0.000 0.959 138 G HN 1.182 nan 8.290 nan 0.000 0.548 139 G N -0.492 108.309 108.800 0.003 0.000 2.679 139 G HA2 0.365 4.325 3.960 -0.000 0.000 0.212 139 G HA3 0.365 4.325 3.960 -0.000 0.000 0.212 139 G C 0.984 175.886 174.900 0.004 0.000 1.137 139 G CA 2.147 47.249 45.100 0.004 0.000 0.787 139 G HN 1.712 nan 8.290 nan 0.000 0.534 140 T N -1.360 113.194 114.554 0.001 0.000 2.902 140 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 140 T C -0.315 174.382 174.700 -0.005 0.000 1.009 140 T CA -0.143 61.954 62.100 -0.005 0.000 1.051 140 T CB 1.991 70.853 68.868 -0.011 0.000 0.999 140 T HN 0.346 nan 8.240 nan 0.000 0.474 141 A N 2.249 125.062 122.820 -0.013 0.000 2.350 141 A HA 0.894 5.214 4.320 -0.000 0.000 0.324 141 A C 0.054 177.612 177.584 -0.042 0.000 1.118 141 A CA -0.756 51.273 52.037 -0.013 0.000 0.783 141 A CB 1.161 20.165 19.000 0.006 0.000 1.236 141 A HN 1.431 nan 8.150 nan 0.000 0.457 142 A N 2.012 124.814 122.820 -0.029 0.000 2.325 142 A HA 0.841 5.161 4.320 -0.000 0.000 0.333 142 A C -0.499 177.059 177.584 -0.045 0.000 1.155 142 A CA -0.507 51.504 52.037 -0.043 0.000 0.814 142 A CB 0.807 19.806 19.000 -0.002 0.000 1.206 142 A HN 2.054 nan 8.150 nan 0.000 0.482 143 L N -0.115 121.055 121.223 -0.088 0.000 2.794 143 L HA 0.918 5.258 4.340 -0.000 0.000 0.261 143 L C -0.559 176.286 176.870 -0.040 0.000 0.989 143 L CA 0.213 55.027 54.840 -0.042 0.000 0.900 143 L CB 1.360 43.389 42.059 -0.050 0.000 1.473 143 L HN 1.629 nan 8.230 nan 0.000 0.414 144 G N 0.564 109.467 108.800 0.171 0.000 2.342 144 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 144 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 144 G C -1.875 173.280 174.900 0.425 0.000 1.313 144 G CA -0.280 45.086 45.100 0.444 0.000 0.830 144 G HN 0.842 nan 8.290 nan 0.000 0.506 145 c N -0.276 118.563 118.600 0.398 0.000 2.376 145 c HA 0.734 5.304 4.570 -0.000 0.000 0.335 145 c C -0.104 174.070 174.090 0.139 0.000 1.229 145 c CA -0.531 55.894 56.329 0.160 0.000 1.867 145 c CB 0.786 43.263 42.510 -0.055 0.000 2.319 145 c HN 0.741 nan 8.230 nan 0.000 0.515 146 L N 4.399 125.707 121.223 0.142 0.000 2.277 146 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 146 L C -0.415 176.528 176.870 0.121 0.000 1.028 146 L CA 0.089 55.031 54.840 0.169 0.000 0.835 146 L CB 0.718 42.927 42.059 0.249 0.000 1.215 146 L HN 0.521 nan 8.230 nan 0.000 0.425 147 V N 5.825 125.755 119.914 0.028 0.000 2.267 147 V HA 0.329 4.449 4.120 -0.000 0.000 0.254 147 V C 0.678 176.771 176.094 -0.003 0.000 1.144 147 V CA -0.523 61.715 62.300 -0.103 0.000 0.992 147 V CB -0.215 31.454 31.823 -0.256 0.000 1.199 147 V HN 0.605 nan 8.190 nan 0.000 0.493 148 K N 2.638 123.118 120.400 0.134 0.000 2.118 148 K HA 0.220 4.540 4.320 -0.000 0.000 0.267 148 K C -0.040 176.732 176.600 0.287 0.000 0.991 148 K CA -0.386 56.056 56.287 0.259 0.000 0.916 148 K CB 0.932 33.658 32.500 0.377 0.000 1.041 148 K HN 0.760 nan 8.250 nan 0.000 0.455 149 D N 2.290 122.885 120.400 0.326 0.000 3.441 149 D HA -0.259 4.381 4.640 -0.000 0.000 0.205 149 D C -0.417 176.104 176.300 0.369 0.000 1.131 149 D CA 1.244 55.415 54.000 0.285 0.000 1.030 149 D CB -1.348 39.559 40.800 0.178 0.000 0.783 149 D HN 0.513 nan 8.370 nan 0.000 0.389 150 Y N -1.188 119.171 120.300 0.098 0.000 2.689 150 Y HA 0.800 5.349 4.550 -0.000 0.000 0.333 150 Y C -1.243 174.819 175.900 0.269 0.000 1.190 150 Y CA -1.758 56.406 58.100 0.107 0.000 1.063 150 Y CB 1.735 40.100 38.460 -0.158 0.000 1.294 150 Y HN 0.116 nan 8.280 nan 0.000 0.466 151 F N 2.331 122.343 119.950 0.103 0.000 2.680 151 F HA 0.600 5.127 4.527 -0.000 0.000 0.315 151 F C -3.241 172.748 175.800 0.316 0.000 1.099 151 F CA -2.101 55.952 58.000 0.087 0.000 1.033 151 F CB 2.194 41.188 39.000 -0.011 0.000 1.285 151 F HN 0.409 nan 8.300 nan 0.000 0.457 152 P HA 0.297 nan 4.420 nan 0.000 0.304 152 P C -0.796 176.473 177.300 -0.050 0.000 1.310 152 P CA -0.277 62.581 63.100 -0.405 0.000 0.796 152 P CB 1.383 32.837 31.700 -0.410 0.000 1.297 153 E N 0.079 120.125 120.200 -0.256 0.000 2.428 153 E HA 0.149 4.499 4.350 -0.000 0.000 0.257 153 E C -1.851 174.781 176.600 0.053 0.000 1.197 153 E CA -0.709 55.591 56.400 -0.167 0.000 0.974 153 E CB -0.418 29.067 29.700 -0.359 0.000 0.976 153 E HN 0.425 nan 8.360 nan 0.000 0.463 154 P HA 0.214 nan 4.420 nan 0.000 0.292 154 P C -1.231 176.212 177.300 0.238 0.000 1.308 154 P CA -0.638 62.536 63.100 0.124 0.000 0.933 154 P CB 1.527 33.262 31.700 0.059 0.000 1.217 155 V N 1.240 121.260 119.914 0.177 0.000 2.350 155 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 155 V C -0.289 175.794 176.094 -0.018 0.000 1.014 155 V CA -0.215 62.092 62.300 0.013 0.000 0.831 155 V CB 0.781 32.351 31.823 -0.421 0.000 1.000 155 V HN 0.693 nan 8.190 nan 0.000 0.433 156 T N 5.736 120.292 114.554 0.003 0.000 2.897 156 T HA 0.619 4.969 4.350 -0.000 0.000 0.294 156 T C -0.659 174.004 174.700 -0.062 0.000 1.004 156 T CA -0.155 61.936 62.100 -0.015 0.000 1.106 156 T CB 0.942 69.811 68.868 0.002 0.000 0.949 156 T HN 0.703 nan 8.240 nan 0.000 0.520 157 V N 4.415 124.291 119.914 -0.063 0.000 2.577 157 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 157 V C -0.156 175.871 176.094 -0.110 0.000 1.042 157 V CA -0.830 61.396 62.300 -0.124 0.000 0.872 157 V CB 1.728 33.482 31.823 -0.116 0.000 0.998 157 V HN 1.002 nan 8.190 nan 0.000 0.423 158 S N 3.960 119.544 115.700 -0.193 0.000 2.570 158 S HA 0.786 5.256 4.470 -0.000 0.000 0.286 158 S C -1.837 172.604 174.600 -0.264 0.000 1.099 158 S CA -0.559 57.575 58.200 -0.110 0.000 0.913 158 S CB 1.579 64.757 63.200 -0.037 0.000 1.085 158 S HN 0.526 nan 8.310 nan 0.000 0.480 159 W N 1.803 123.100 121.300 -0.006 0.000 2.520 159 W HA 0.495 5.155 4.660 -0.000 0.000 0.323 159 W C 0.190 176.728 176.519 0.032 0.000 1.062 159 W CA -0.285 57.067 57.345 0.012 0.000 1.215 159 W CB 0.687 30.144 29.460 -0.006 0.000 1.340 159 W HN 0.802 nan 8.180 nan 0.000 0.516 160 N N 1.981 120.865 118.700 0.307 0.000 2.678 160 N HA -0.224 4.516 4.740 -0.000 0.000 0.268 160 N C -0.104 175.478 175.510 0.119 0.000 1.010 160 N CA 1.448 54.620 53.050 0.202 0.000 0.784 160 N CB -1.475 37.157 38.487 0.242 0.000 0.905 160 N HN 0.525 nan 8.380 nan 0.000 0.552 161 S N -1.609 114.131 115.700 0.066 0.000 3.244 161 S HA -0.084 4.386 4.470 -0.000 0.000 0.291 161 S C 1.654 176.284 174.600 0.050 0.000 0.833 161 S CA 1.670 59.891 58.200 0.035 0.000 1.348 161 S CB -1.456 61.756 63.200 0.019 0.000 0.910 161 S HN 1.293 nan 8.310 nan 0.000 0.461 162 G N 1.420 110.261 108.800 0.068 0.000 3.206 162 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 162 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 162 G C 1.142 176.085 174.900 0.072 0.000 1.350 162 G CA 0.965 46.103 45.100 0.063 0.000 0.836 162 G HN 1.788 nan 8.290 nan 0.000 0.548 163 A N 0.057 122.920 122.820 0.070 0.000 1.929 163 A HA 0.095 4.415 4.320 -0.000 0.000 0.221 163 A C 1.539 179.169 177.584 0.076 0.000 1.211 163 A CA 2.247 54.324 52.037 0.066 0.000 0.657 163 A CB -0.342 18.698 19.000 0.068 0.000 0.827 163 A HN 1.455 nan 8.150 nan 0.000 0.462 164 L N 1.320 122.615 121.223 0.120 0.000 2.295 164 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 164 L C 0.703 177.617 176.870 0.073 0.000 1.079 164 L CA 1.285 56.186 54.840 0.103 0.000 0.830 164 L CB 0.723 42.882 42.059 0.167 0.000 1.200 164 L HN 0.335 nan 8.230 nan 0.000 0.438 165 T N -1.139 113.418 114.554 0.006 0.000 3.332 165 T HA 0.221 4.571 4.350 -0.000 0.000 0.304 165 T C 0.344 174.996 174.700 -0.079 0.000 0.971 165 T CA -0.218 61.873 62.100 -0.016 0.000 0.954 165 T CB -0.054 68.815 68.868 0.002 0.000 1.175 165 T HN 0.415 nan 8.240 nan 0.000 0.519 166 S N 0.477 116.110 115.700 -0.111 0.000 2.478 166 S HA 0.586 5.056 4.470 -0.000 0.000 0.312 166 S C 1.289 175.755 174.600 -0.223 0.000 1.094 166 S CA 0.560 58.675 58.200 -0.141 0.000 1.081 166 S CB 0.577 63.721 63.200 -0.094 0.000 1.007 166 S HN 1.198 nan 8.310 nan 0.000 0.475 167 G N 2.714 111.345 108.800 -0.282 0.000 2.176 167 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 167 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 167 G C 0.078 174.649 174.900 -0.548 0.000 0.979 167 G CA 0.138 45.013 45.100 -0.376 0.000 0.641 167 G HN 1.077 nan 8.290 nan 0.000 0.530 168 V N 2.067 121.696 119.914 -0.475 0.000 2.686 168 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 168 V C 0.328 176.126 176.094 -0.494 0.000 1.055 168 V CA -0.238 61.815 62.300 -0.411 0.000 1.050 168 V CB 1.289 32.988 31.823 -0.207 0.000 0.984 168 V HN 0.373 nan 8.190 nan 0.000 0.482 169 H N 2.075 121.057 119.070 -0.148 0.000 3.108 169 H HA 0.245 4.801 4.556 -0.000 0.000 0.301 169 H C -0.188 174.966 175.328 -0.290 0.000 1.139 169 H CA -0.321 55.560 56.048 -0.278 0.000 1.552 169 H CB 1.731 31.265 29.762 -0.381 0.000 1.663 169 H HN 0.664 nan 8.280 nan 0.000 0.517 170 T N 3.871 118.374 114.554 -0.085 0.000 2.781 170 T HA 0.348 4.698 4.350 -0.000 0.000 0.305 170 T C 0.220 174.887 174.700 -0.056 0.000 1.001 170 T CA -0.440 61.676 62.100 0.027 0.000 0.950 170 T CB -0.500 68.429 68.868 0.102 0.000 0.955 170 T HN 0.125 nan 8.240 nan 0.000 0.471 171 F N 6.026 126.035 119.950 0.098 0.000 2.586 171 F HA 0.304 4.831 4.527 -0.000 0.000 0.344 171 F C -1.105 174.730 175.800 0.058 0.000 1.188 171 F CA -1.538 56.504 58.000 0.071 0.000 1.359 171 F CB 0.054 39.094 39.000 0.067 0.000 1.129 171 F HN 0.455 nan 8.300 nan 0.000 0.609 172 P HA 0.238 nan 4.420 nan 0.000 0.274 172 P C -1.028 176.360 177.300 0.147 0.000 1.231 172 P CA -0.463 62.719 63.100 0.136 0.000 0.790 172 P CB 0.742 32.504 31.700 0.103 0.000 0.951 173 A N 2.151 125.023 122.820 0.085 0.000 2.425 173 A HA 0.382 4.702 4.320 -0.000 0.000 0.242 173 A C -0.211 177.434 177.584 0.101 0.000 1.077 173 A CA -0.059 52.036 52.037 0.098 0.000 0.781 173 A CB 0.028 19.001 19.000 -0.045 0.000 1.020 173 A HN 0.397 nan 8.150 nan 0.000 0.494 174 V N 3.292 123.317 119.914 0.185 0.000 2.567 174 V HA 0.170 4.290 4.120 -0.000 0.000 0.298 174 V C -0.707 175.542 176.094 0.259 0.000 1.047 174 V CA -0.577 61.833 62.300 0.183 0.000 0.880 174 V CB 1.562 33.455 31.823 0.116 0.000 1.009 174 V HN 0.831 nan 8.190 nan 0.000 0.429 175 L N 7.421 128.839 121.223 0.325 0.000 2.704 175 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 175 L C 0.977 177.869 176.870 0.037 0.000 1.147 175 L CA 0.510 55.429 54.840 0.132 0.000 0.994 175 L CB 0.078 42.204 42.059 0.111 0.000 1.332 175 L HN 0.800 nan 8.230 nan 0.000 0.471 176 Q N 2.277 122.088 119.800 0.018 0.000 2.500 176 Q HA 0.202 4.542 4.340 -0.000 0.000 0.215 176 Q C 0.687 176.679 176.000 -0.014 0.000 1.062 176 Q CA -0.307 55.506 55.803 0.016 0.000 0.996 176 Q CB 0.219 28.973 28.738 0.027 0.000 1.239 176 Q HN 0.610 nan 8.270 nan 0.000 0.578 177 S N 0.568 116.266 115.700 -0.004 0.000 2.775 177 S HA 0.115 4.585 4.470 -0.000 0.000 0.250 177 S C 0.263 174.850 174.600 -0.022 0.000 1.391 177 S CA 0.762 58.956 58.200 -0.010 0.000 0.972 177 S CB -0.312 62.886 63.200 -0.004 0.000 0.963 177 S HN 1.428 nan 8.310 nan 0.000 0.570 178 S N -0.792 114.895 115.700 -0.021 0.000 3.513 178 S HA -0.097 4.373 4.470 -0.000 0.000 0.636 178 S C 0.835 175.407 174.600 -0.046 0.000 2.452 178 S CA 0.816 58.999 58.200 -0.028 0.000 2.644 178 S CB -1.722 61.466 63.200 -0.019 0.000 0.331 178 S HN 2.050 nan 8.310 nan 0.000 1.787 179 G N -0.058 108.707 108.800 -0.059 0.000 2.939 179 G HA2 0.502 4.462 3.960 -0.000 0.000 0.216 179 G HA3 0.502 4.462 3.960 -0.000 0.000 0.216 179 G C 0.305 175.140 174.900 -0.108 0.000 1.125 179 G CA 0.385 45.442 45.100 -0.072 0.000 0.766 179 G HN 0.840 nan 8.290 nan 0.000 0.541 180 L N -0.319 120.834 121.223 -0.117 0.000 2.416 180 L HA 0.587 4.927 4.340 -0.000 0.000 0.262 180 L C -0.323 176.334 176.870 -0.354 0.000 1.093 180 L CA -1.435 53.295 54.840 -0.184 0.000 0.801 180 L CB 0.151 42.207 42.059 -0.005 0.000 1.191 180 L HN -0.054 nan 8.230 nan 0.000 0.459 181 Y N -0.623 119.555 120.300 -0.203 0.000 2.354 181 Y HA 0.587 5.137 4.550 -0.000 0.000 0.322 181 Y C 0.593 176.569 175.900 0.126 0.000 1.253 181 Y CA -0.614 57.353 58.100 -0.222 0.000 1.272 181 Y CB 1.632 39.724 38.460 -0.614 0.000 1.255 181 Y HN 0.589 nan 8.280 nan 0.000 0.500 182 S N 2.884 118.836 115.700 0.421 0.000 2.680 182 S HA 0.568 5.038 4.470 -0.000 0.000 0.262 182 S C -1.780 172.992 174.600 0.287 0.000 1.138 182 S CA -0.771 57.667 58.200 0.396 0.000 1.072 182 S CB -0.413 62.928 63.200 0.234 0.000 1.097 182 S HN 0.587 nan 8.310 nan 0.000 0.468 183 L N 2.253 123.639 121.223 0.272 0.000 2.330 183 L HA 0.967 5.306 4.340 -0.000 0.000 0.271 183 L C -0.230 176.727 176.870 0.146 0.000 1.013 183 L CA -0.395 54.561 54.840 0.193 0.000 0.816 183 L CB 1.689 43.866 42.059 0.197 0.000 1.287 183 L HN 0.405 nan 8.230 nan 0.000 0.435 184 S N 0.727 116.540 115.700 0.188 0.000 2.519 184 S HA 0.648 5.118 4.470 -0.000 0.000 0.309 184 S C -0.737 174.080 174.600 0.362 0.000 1.100 184 S CA -0.425 57.899 58.200 0.207 0.000 1.059 184 S CB 1.146 64.419 63.200 0.122 0.000 1.008 184 S HN 0.851 nan 8.310 nan 0.000 0.478 185 S N 3.227 119.111 115.700 0.306 0.000 2.442 185 S HA 0.745 5.215 4.470 -0.000 0.000 0.297 185 S C -0.697 174.196 174.600 0.489 0.000 1.131 185 S CA -0.430 57.999 58.200 0.383 0.000 1.092 185 S CB 0.533 63.925 63.200 0.321 0.000 0.998 185 S HN 0.519 nan 8.310 nan 0.000 0.478 186 V N 4.524 124.669 119.914 0.385 0.000 3.001 186 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 186 V C -0.553 175.501 176.094 -0.066 0.000 1.099 186 V CA -0.606 61.829 62.300 0.224 0.000 0.989 186 V CB 2.171 34.172 31.823 0.295 0.000 1.040 186 V HN 0.653 nan 8.190 nan 0.000 0.434 187 V N 2.404 122.132 119.914 -0.309 0.000 2.932 187 V HA 0.789 4.909 4.120 -0.000 0.000 0.307 187 V C -0.542 175.330 176.094 -0.370 0.000 1.147 187 V CA 0.061 62.065 62.300 -0.493 0.000 0.951 187 V CB 2.713 33.929 31.823 -1.011 0.000 1.031 187 V HN 1.094 nan 8.190 nan 0.000 0.426 188 T N 3.565 117.955 114.554 -0.273 0.000 2.797 188 T HA 0.816 5.166 4.350 -0.000 0.000 0.279 188 T C -0.433 174.136 174.700 -0.219 0.000 0.991 188 T CA -0.103 61.885 62.100 -0.187 0.000 0.979 188 T CB 1.218 70.042 68.868 -0.073 0.000 0.943 188 T HN 1.747 nan 8.240 nan 0.000 0.444 189 V N -0.244 119.554 119.914 -0.195 0.000 3.102 189 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 189 V C -3.165 172.905 176.094 -0.040 0.000 1.135 189 V CA -3.348 58.872 62.300 -0.135 0.000 1.022 189 V CB 1.546 33.255 31.823 -0.191 0.000 1.056 189 V HN 0.670 nan 8.190 nan 0.000 0.436 190 P HA 0.269 nan 4.420 nan 0.000 0.268 190 P C 0.773 178.094 177.300 0.035 0.000 1.204 190 P CA 0.297 63.407 63.100 0.016 0.000 0.768 190 P CB 1.140 32.854 31.700 0.023 0.000 0.842 191 S N 2.242 117.957 115.700 0.024 0.000 2.353 191 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 191 S C 1.975 176.598 174.600 0.038 0.000 1.035 191 S CA 1.990 60.209 58.200 0.032 0.000 1.025 191 S CB -0.872 62.341 63.200 0.021 0.000 0.902 191 S HN 0.695 nan 8.310 nan 0.000 0.440 192 S N 1.291 117.008 115.700 0.028 0.000 2.484 192 S HA -0.155 4.315 4.470 -0.000 0.000 0.250 192 S C 1.860 176.476 174.600 0.027 0.000 0.995 192 S CA 1.788 60.001 58.200 0.023 0.000 0.967 192 S CB -0.660 62.550 63.200 0.016 0.000 0.752 192 S HN 0.653 nan 8.310 nan 0.000 0.517 193 S N 2.085 117.812 115.700 0.046 0.000 2.362 193 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 193 S C 1.793 176.414 174.600 0.034 0.000 1.032 193 S CA 0.859 59.089 58.200 0.049 0.000 0.973 193 S CB -1.069 62.198 63.200 0.112 0.000 0.849 193 S HN 0.518 nan 8.310 nan 0.000 0.465 194 L N 1.960 123.232 121.223 0.081 0.000 2.288 194 L HA -0.192 4.148 4.340 -0.000 0.000 0.218 194 L C 2.675 179.551 176.870 0.010 0.000 1.088 194 L CA 1.528 56.412 54.840 0.073 0.000 0.786 194 L CB -1.189 40.922 42.059 0.087 0.000 0.889 194 L HN 0.589 nan 8.230 nan 0.000 0.441 195 G N -1.324 107.477 108.800 0.002 0.000 2.473 195 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 195 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 195 G C 1.637 176.517 174.900 -0.034 0.000 1.211 195 G CA 0.919 46.013 45.100 -0.011 0.000 0.813 195 G HN 0.409 nan 8.290 nan 0.000 0.541 196 T N -1.979 112.553 114.554 -0.038 0.000 3.055 196 T HA 0.134 4.484 4.350 -0.000 0.000 0.265 196 T C 1.073 175.718 174.700 -0.091 0.000 1.111 196 T CA 0.687 62.757 62.100 -0.049 0.000 1.118 196 T CB 0.084 68.932 68.868 -0.034 0.000 0.909 196 T HN 0.100 nan 8.240 nan 0.000 0.501 197 Q N 1.241 120.954 119.800 -0.144 0.000 2.309 197 Q HA 0.486 4.826 4.340 -0.000 0.000 0.264 197 Q C -0.719 175.003 176.000 -0.463 0.000 1.008 197 Q CA -0.169 55.457 55.803 -0.295 0.000 0.853 197 Q CB 2.058 30.590 28.738 -0.342 0.000 1.314 197 Q HN 0.368 nan 8.270 nan 0.000 0.448 198 T N 1.365 115.624 114.554 -0.491 0.000 2.940 198 T HA 0.720 5.070 4.350 -0.000 0.000 0.288 198 T C -1.526 172.840 174.700 -0.558 0.000 1.033 198 T CA -0.195 61.667 62.100 -0.396 0.000 1.033 198 T CB 0.508 69.289 68.868 -0.145 0.000 1.079 198 T HN 0.355 nan 8.240 nan 0.000 0.496 199 Y N 2.629 122.997 120.300 0.114 0.000 2.433 199 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 199 Y C -0.281 175.770 175.900 0.252 0.000 1.026 199 Y CA -1.398 56.828 58.100 0.210 0.000 1.037 199 Y CB 1.627 40.224 38.460 0.228 0.000 1.245 199 Y HN 0.453 nan 8.280 nan 0.000 0.443 200 I N 2.266 123.091 120.570 0.425 0.000 2.647 200 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 200 I C -0.235 175.838 176.117 -0.073 0.000 1.078 200 I CA -1.098 60.297 61.300 0.158 0.000 1.048 200 I CB 1.346 39.382 38.000 0.059 0.000 1.239 200 I HN 0.755 nan 8.210 nan 0.000 0.421 201 c N 2.951 121.262 118.600 -0.481 0.000 2.366 201 c HA 0.695 5.265 4.570 -0.000 0.000 0.345 201 c C -0.112 173.675 174.090 -0.506 0.000 1.209 201 c CA -0.608 55.111 56.329 -1.017 0.000 2.050 201 c CB 0.247 41.959 42.510 -1.330 0.000 2.359 201 c HN 0.873 nan 8.230 nan 0.000 0.527 202 N N 1.614 120.038 118.700 -0.460 0.000 2.776 202 N HA 0.431 5.171 4.740 -0.000 0.000 0.245 202 N C -0.941 174.433 175.510 -0.227 0.000 1.121 202 N CA -0.409 52.485 53.050 -0.259 0.000 0.852 202 N CB 1.477 39.864 38.487 -0.168 0.000 1.142 202 N HN 0.615 nan 8.380 nan 0.000 0.514 203 V N 2.095 121.878 119.914 -0.220 0.000 2.555 203 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 203 V C 0.042 176.068 176.094 -0.114 0.000 1.044 203 V CA -0.228 61.961 62.300 -0.185 0.000 1.026 203 V CB 0.927 32.623 31.823 -0.212 0.000 0.981 203 V HN 0.742 nan 8.190 nan 0.000 0.480 204 N N 3.836 122.492 118.700 -0.074 0.000 2.504 204 N HA 0.170 4.910 4.740 -0.000 0.000 0.280 204 N C -1.235 174.319 175.510 0.074 0.000 1.052 204 N CA -0.528 52.516 53.050 -0.010 0.000 0.887 204 N CB 1.107 39.587 38.487 -0.013 0.000 1.323 204 N HN 0.738 nan 8.380 nan 0.000 0.509 205 H N 4.406 123.459 119.070 -0.027 0.000 2.482 205 H HA 0.322 4.878 4.556 -0.000 0.000 0.231 205 H C 0.873 176.232 175.328 0.052 0.000 1.612 205 H CA -0.322 55.745 56.048 0.031 0.000 1.279 205 H CB 0.389 30.187 29.762 0.059 0.000 1.562 205 H HN 0.556 nan 8.280 nan 0.000 0.553 206 K N 1.836 122.250 120.400 0.022 0.000 2.052 206 K HA -0.167 4.153 4.320 -0.000 0.000 0.215 206 K C -0.925 175.580 176.600 -0.159 0.000 1.053 206 K CA 1.837 58.094 56.287 -0.050 0.000 0.934 206 K CB -1.117 31.384 32.500 0.002 0.000 0.717 206 K HN 0.442 nan 8.250 nan 0.000 0.450 207 P HA -0.120 nan 4.420 nan 0.000 0.229 207 P C 0.320 177.442 177.300 -0.297 0.000 1.147 207 P CA 1.382 64.337 63.100 -0.242 0.000 0.766 207 P CB -0.045 31.559 31.700 -0.160 0.000 0.775 208 S N -3.601 111.883 115.700 -0.361 0.000 2.904 208 S HA 0.171 4.641 4.470 -0.000 0.000 0.260 208 S C 0.833 175.379 174.600 -0.090 0.000 1.000 208 S CA 0.225 58.318 58.200 -0.179 0.000 1.274 208 S CB -1.049 62.068 63.200 -0.139 0.000 1.196 208 S HN 0.125 nan 8.310 nan 0.000 0.678 209 N N 0.912 119.558 118.700 -0.091 0.000 2.929 209 N HA -0.203 4.537 4.740 -0.000 0.000 0.234 209 N C -0.272 175.228 175.510 -0.017 0.000 0.908 209 N CA 1.851 54.878 53.050 -0.039 0.000 0.993 209 N CB -2.261 36.213 38.487 -0.023 0.000 1.075 209 N HN 0.491 nan 8.380 nan 0.000 0.603 210 T N 0.696 115.247 114.554 -0.005 0.000 2.939 210 T HA 0.258 4.608 4.350 -0.000 0.000 0.319 210 T C 0.250 174.967 174.700 0.028 0.000 1.082 210 T CA 1.070 63.192 62.100 0.037 0.000 1.133 210 T CB 0.764 69.704 68.868 0.120 0.000 1.019 210 T HN 0.601 nan 8.240 nan 0.000 0.548 211 K N 1.286 121.687 120.400 0.001 0.000 2.580 211 K HA 0.561 4.881 4.320 -0.000 0.000 0.258 211 K C -2.142 174.430 176.600 -0.047 0.000 0.936 211 K CA -0.664 55.608 56.287 -0.024 0.000 0.852 211 K CB 1.081 33.568 32.500 -0.022 0.000 1.329 211 K HN 0.362 nan 8.250 nan 0.000 0.430 212 V N 2.386 122.254 119.914 -0.078 0.000 3.049 212 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 212 V C -1.392 174.632 176.094 -0.118 0.000 1.148 212 V CA -0.788 61.454 62.300 -0.097 0.000 0.990 212 V CB 2.448 34.196 31.823 -0.125 0.000 1.039 212 V HN 0.887 nan 8.190 nan 0.000 0.430 213 D N 2.456 122.793 120.400 -0.106 0.000 2.375 213 D HA 0.234 4.874 4.640 -0.000 0.000 0.259 213 D C -0.506 175.733 176.300 -0.102 0.000 1.235 213 D CA -0.440 53.493 54.000 -0.113 0.000 0.924 213 D CB 1.587 42.342 40.800 -0.074 0.000 1.143 213 D HN 0.236 nan 8.370 nan 0.000 0.529 214 K N 1.791 122.108 120.400 -0.139 0.000 2.312 214 K HA 0.106 4.426 4.320 -0.000 0.000 0.287 214 K C 0.032 176.606 176.600 -0.042 0.000 1.062 214 K CA -0.386 55.843 56.287 -0.097 0.000 0.934 214 K CB 1.049 33.476 32.500 -0.123 0.000 1.027 214 K HN 0.202 nan 8.250 nan 0.000 0.478 215 K N 3.974 124.380 120.400 0.010 0.000 2.273 215 K HA 0.128 4.448 4.320 -0.000 0.000 0.287 215 K C -0.643 176.023 176.600 0.110 0.000 1.089 215 K CA -0.498 55.828 56.287 0.066 0.000 0.909 215 K CB 0.513 33.041 32.500 0.048 0.000 1.123 215 K HN 0.187 nan 8.250 nan 0.000 0.473 216 V N 4.895 124.929 119.914 0.199 0.000 2.470 216 V HA 0.126 4.246 4.120 -0.000 0.000 0.276 216 V C -0.032 176.187 176.094 0.208 0.000 1.040 216 V CA -0.109 62.326 62.300 0.226 0.000 1.008 216 V CB 0.657 32.691 31.823 0.351 0.000 0.990 216 V HN 0.805 nan 8.190 nan 0.000 0.477 217 E N 6.465 126.753 120.200 0.147 0.000 2.288 217 E HA 0.382 4.731 4.350 -0.000 0.000 0.268 217 E C -2.602 174.063 176.600 0.107 0.000 0.885 217 E CA -2.265 54.207 56.400 0.119 0.000 0.767 217 E CB 2.158 31.907 29.700 0.081 0.000 1.220 217 E HN 0.426 nan 8.360 nan 0.000 0.427 218 P HA 0.015 nan 4.420 nan 0.000 0.252 218 P C -0.465 176.871 177.300 0.060 0.000 1.694 218 P CA 0.257 63.404 63.100 0.078 0.000 1.163 218 P CB 0.122 31.865 31.700 0.071 0.000 1.934 219 K N 0.000 120.437 120.400 0.062 0.000 2.780 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K CA 0.000 56.317 56.287 0.050 0.000 0.838 219 K CB 0.000 32.532 32.500 0.054 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543