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 3lsr_1_A DATA FIRST_RESID 4 DATA SEQUENCE PRAEQKQQTR HALMSAARHL MESGRGFGSL SLREVTRAAG IVPAGFYRHF DATA SEQUENCE SDMDQLGLAL VAEVDETFRA TLRAVRRNEF ELGGLIDASV RIFLDAVGAN DATA SEQUENCE RSQFLFLARE QYGGSLPIRQ AIASLRQRIT DDLAADLALL NKMPHLDGAA DATA SEQUENCE LDVFADLVVK TVFATLPELI DPXXXXXXXX XXPAAKITHQ LRFIMIGGKH DATA SEQUENCE WH 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.297 177.300 -0.005 0.000 1.155 4 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 4 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 5 R N -0.082 120.415 120.500 -0.004 0.000 3.534 5 R HA 0.593 4.932 4.340 -0.001 0.000 0.312 5 R C 0.328 176.627 176.300 -0.001 0.000 1.419 5 R CA 0.316 56.416 56.100 -0.001 0.000 1.262 5 R CB -0.229 30.072 30.300 0.001 0.000 1.437 5 R HN 0.551 nan 8.270 nan 0.000 0.627 6 A N 0.051 122.868 122.820 -0.004 0.000 2.387 6 A HA 0.167 4.486 4.320 -0.001 0.000 0.234 6 A C 1.789 179.373 177.584 0.000 0.000 1.253 6 A CA 0.519 52.553 52.037 -0.006 0.000 0.894 6 A CB 0.026 19.017 19.000 -0.016 0.000 0.963 6 A HN 0.414 nan 8.150 nan 0.000 0.508 7 E N -0.041 120.159 120.200 0.001 0.000 2.208 7 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 7 E C 1.812 178.420 176.600 0.013 0.000 0.988 7 E CA 1.310 57.712 56.400 0.003 0.000 0.828 7 E CB -0.679 29.020 29.700 -0.001 0.000 0.763 7 E HN 0.812 nan 8.360 nan 0.000 0.478 8 Q N -0.793 119.017 119.800 0.017 0.000 2.172 8 Q HA -0.054 4.286 4.340 -0.001 0.000 0.200 8 Q C 2.386 178.416 176.000 0.049 0.000 0.964 8 Q CA 1.244 57.063 55.803 0.027 0.000 0.855 8 Q CB 0.000 28.751 28.738 0.022 0.000 0.918 8 Q HN 0.434 nan 8.270 nan 0.000 0.444 9 K N 0.850 121.284 120.400 0.057 0.000 2.063 9 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 9 K C 1.942 178.626 176.600 0.140 0.000 1.048 9 K CA 1.397 57.757 56.287 0.122 0.000 0.928 9 K CB 0.091 32.615 32.500 0.039 0.000 0.713 9 K HN 0.204 nan 8.250 nan 0.000 0.442 10 Q N -0.382 119.454 119.800 0.060 0.000 2.119 10 Q HA -0.200 4.139 4.340 -0.001 0.000 0.201 10 Q C 2.432 178.457 176.000 0.042 0.000 0.972 10 Q CA 2.086 57.913 55.803 0.040 0.000 0.847 10 Q CB -0.071 28.675 28.738 0.013 0.000 0.903 10 Q HN 0.446 nan 8.270 nan 0.000 0.433 11 Q N -0.101 119.724 119.800 0.041 0.000 2.170 11 Q HA -0.144 4.195 4.340 -0.001 0.000 0.203 11 Q C 1.966 177.982 176.000 0.028 0.000 0.976 11 Q CA 1.877 57.715 55.803 0.058 0.000 0.858 11 Q CB -1.092 27.672 28.738 0.043 0.000 0.907 11 Q HN 0.389 nan 8.270 nan 0.000 0.433 12 T N -0.220 114.316 114.554 -0.031 0.000 2.857 12 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 12 T C 1.958 176.445 174.700 -0.355 0.000 1.048 12 T CA 0.947 62.949 62.100 -0.164 0.000 1.139 12 T CB -0.146 68.639 68.868 -0.139 0.000 0.874 12 T HN 0.644 nan 8.240 nan 0.000 0.455 13 R N 0.328 120.621 120.500 -0.345 0.000 2.096 13 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 13 R C 2.350 178.647 176.300 -0.005 0.000 1.127 13 R CA 1.350 57.299 56.100 -0.253 0.000 0.968 13 R CB -0.372 29.884 30.300 -0.074 0.000 0.861 13 R HN 0.575 nan 8.270 nan 0.000 0.440 14 H N -0.384 118.649 119.070 -0.061 0.000 2.462 14 H HA -0.003 4.553 4.556 -0.000 0.000 0.292 14 H C 1.569 176.884 175.328 -0.021 0.000 1.049 14 H CA 1.138 57.173 56.048 -0.023 0.000 1.334 14 H CB 0.242 29.993 29.762 -0.019 0.000 1.404 14 H HN 0.379 nan 8.280 nan 0.000 0.544 15 A N 1.203 123.912 122.820 -0.185 0.000 1.898 15 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 15 A C 2.617 180.111 177.584 -0.149 0.000 1.181 15 A CA 0.806 52.712 52.037 -0.218 0.000 0.620 15 A CB -0.703 18.219 19.000 -0.130 0.000 0.819 15 A HN 0.394 nan 8.150 nan 0.000 0.442 16 L N -1.156 120.004 121.223 -0.104 0.000 2.017 16 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 16 L C 2.900 179.758 176.870 -0.020 0.000 1.073 16 L CA 1.633 56.456 54.840 -0.028 0.000 0.745 16 L CB -0.455 41.608 42.059 0.006 0.000 0.894 16 L HN 0.412 nan 8.230 nan 0.000 0.432 17 M N -1.215 118.364 119.600 -0.035 0.000 2.059 17 M HA -0.238 4.241 4.480 -0.001 0.000 0.259 17 M C 2.643 178.895 176.300 -0.080 0.000 1.072 17 M CA 2.057 57.320 55.300 -0.061 0.000 1.117 17 M CB -0.478 32.116 32.600 -0.009 0.000 1.320 17 M HN 0.190 nan 8.290 nan 0.000 0.408 18 S N 0.059 115.674 115.700 -0.143 0.000 2.400 18 S HA -0.131 4.338 4.470 -0.001 0.000 0.232 18 S C 1.919 176.581 174.600 0.104 0.000 1.025 18 S CA 1.382 59.548 58.200 -0.055 0.000 0.993 18 S CB -0.213 62.841 63.200 -0.243 0.000 0.808 18 S HN 0.478 nan 8.310 nan 0.000 0.478 19 A N 1.272 124.096 122.820 0.007 0.000 1.877 19 A HA 0.206 4.525 4.320 -0.001 0.000 0.216 19 A C 2.480 180.106 177.584 0.070 0.000 1.186 19 A CA 1.841 53.903 52.037 0.041 0.000 0.620 19 A CB -1.413 17.587 19.000 -0.000 0.000 0.822 19 A HN 0.744 nan 8.150 nan 0.000 0.443 20 A N -0.172 122.684 122.820 0.059 0.000 1.858 20 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 20 A C 2.242 179.896 177.584 0.117 0.000 1.190 20 A CA 1.538 53.634 52.037 0.098 0.000 0.617 20 A CB -0.539 18.571 19.000 0.184 0.000 0.827 20 A HN 0.537 nan 8.150 nan 0.000 0.443 21 R N -1.304 119.222 120.500 0.042 0.000 2.094 21 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 21 R C 2.133 178.401 176.300 -0.052 0.000 1.137 21 R CA 2.099 58.186 56.100 -0.021 0.000 0.943 21 R CB -0.657 29.533 30.300 -0.185 0.000 0.850 21 R HN 0.750 nan 8.270 nan 0.000 0.433 22 H N 0.170 119.255 119.070 0.026 0.000 2.389 22 H HA -0.013 4.542 4.556 -0.001 0.000 0.299 22 H C 1.946 177.288 175.328 0.024 0.000 1.081 22 H CA 1.087 57.146 56.048 0.018 0.000 1.345 22 H CB -0.030 29.728 29.762 -0.006 0.000 1.393 22 H HN 0.073 nan 8.280 nan 0.000 0.520 23 L N -0.110 121.190 121.223 0.129 0.000 2.450 23 L HA -0.162 4.177 4.340 -0.001 0.000 0.224 23 L C 1.638 178.546 176.870 0.064 0.000 1.149 23 L CA 0.819 55.704 54.840 0.075 0.000 0.816 23 L CB -0.156 41.929 42.059 0.044 0.000 0.932 23 L HN 0.439 nan 8.230 nan 0.000 0.449 24 M N -1.570 118.078 119.600 0.079 0.000 2.501 24 M HA -0.055 4.424 4.480 -0.001 0.000 0.261 24 M C 1.516 177.850 176.300 0.057 0.000 1.129 24 M CA 0.638 55.985 55.300 0.079 0.000 1.126 24 M CB 0.164 32.841 32.600 0.128 0.000 1.359 24 M HN 0.091 nan 8.290 nan 0.000 0.471 25 E N 0.502 120.734 120.200 0.054 0.000 2.501 25 E HA -0.106 4.243 4.350 -0.001 0.000 0.203 25 E C 0.741 177.365 176.600 0.039 0.000 1.072 25 E CA 0.802 57.229 56.400 0.045 0.000 0.885 25 E CB -0.119 29.617 29.700 0.061 0.000 0.813 25 E HN 0.423 nan 8.360 nan 0.000 0.556 26 S N -1.568 114.154 115.700 0.037 0.000 2.602 26 S HA 0.391 4.860 4.470 -0.001 0.000 0.240 26 S C 1.230 175.843 174.600 0.022 0.000 0.992 26 S CA -0.108 58.108 58.200 0.027 0.000 0.971 26 S CB 1.021 64.235 63.200 0.024 0.000 0.855 26 S HN 0.325 nan 8.310 nan 0.000 0.481 27 G N 1.863 110.678 108.800 0.024 0.000 2.234 27 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.235 27 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.235 27 G C 0.164 175.076 174.900 0.021 0.000 0.997 27 G CA -0.501 44.610 45.100 0.020 0.000 0.623 27 G HN 0.556 nan 8.290 nan 0.000 0.514 28 R N 0.809 121.324 120.500 0.024 0.000 2.539 28 R HA 0.502 4.842 4.340 -0.001 0.000 0.275 28 R C 0.879 177.203 176.300 0.040 0.000 1.077 28 R CA 0.314 56.427 56.100 0.022 0.000 1.097 28 R CB 0.713 31.021 30.300 0.012 0.000 1.018 28 R HN 0.316 nan 8.270 nan 0.000 0.483 29 G N 0.691 109.513 108.800 0.037 0.000 2.410 29 G HA2 0.185 4.145 3.960 -0.001 0.000 0.330 29 G HA3 0.185 4.145 3.960 -0.001 0.000 0.330 29 G C 0.035 174.996 174.900 0.102 0.000 1.142 29 G CA -0.686 44.456 45.100 0.070 0.000 0.902 29 G HN 0.660 nan 8.290 nan 0.000 0.491 30 F N 1.601 121.574 119.950 0.039 0.000 2.202 30 F HA -0.061 4.465 4.527 -0.001 0.000 0.301 30 F C 2.320 178.149 175.800 0.049 0.000 1.082 30 F CA 2.221 60.272 58.000 0.085 0.000 1.313 30 F CB 0.061 39.176 39.000 0.191 0.000 1.024 30 F HN 0.459 nan 8.300 nan 0.000 0.495 31 G N -1.203 107.655 108.800 0.098 0.000 2.471 31 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 31 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 31 G C 1.650 176.496 174.900 -0.089 0.000 1.125 31 G CA 0.831 45.938 45.100 0.013 0.000 0.775 31 G HN 0.494 nan 8.290 nan 0.000 0.548 32 S N -0.358 115.290 115.700 -0.086 0.000 2.528 32 S HA 0.292 4.761 4.470 -0.001 0.000 0.219 32 S C 0.928 175.448 174.600 -0.134 0.000 0.985 32 S CA -0.485 57.663 58.200 -0.086 0.000 0.914 32 S CB -0.178 62.995 63.200 -0.045 0.000 0.776 32 S HN 0.149 nan 8.310 nan 0.000 0.526 33 L N 3.542 124.628 121.223 -0.228 0.000 2.367 33 L HA 0.336 4.675 4.340 -0.001 0.000 0.275 33 L C 0.635 177.353 176.870 -0.254 0.000 1.129 33 L CA -0.556 54.137 54.840 -0.244 0.000 0.839 33 L CB 0.873 42.730 42.059 -0.336 0.000 1.133 33 L HN 0.323 nan 8.230 nan 0.000 0.453 34 S N 2.853 118.445 115.700 -0.181 0.000 2.586 34 S HA 0.208 4.678 4.470 -0.001 0.000 0.274 34 S C 0.954 175.424 174.600 -0.217 0.000 1.281 34 S CA -0.849 57.243 58.200 -0.180 0.000 1.035 34 S CB 1.587 64.713 63.200 -0.124 0.000 0.962 34 S HN 0.707 nan 8.310 nan 0.000 0.512 35 L N 1.719 122.769 121.223 -0.289 0.000 2.081 35 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 35 L C 2.841 179.565 176.870 -0.244 0.000 1.080 35 L CA 1.535 56.122 54.840 -0.422 0.000 0.754 35 L CB -0.232 41.475 42.059 -0.586 0.000 0.893 35 L HN 0.801 nan 8.230 nan 0.000 0.433 36 R N -0.345 120.057 120.500 -0.164 0.000 2.075 36 R HA -0.191 4.148 4.340 -0.001 0.000 0.232 36 R C 2.233 178.494 176.300 -0.065 0.000 1.126 36 R CA 1.769 57.813 56.100 -0.093 0.000 0.963 36 R CB -0.314 29.945 30.300 -0.068 0.000 0.858 36 R HN 0.668 nan 8.270 nan 0.000 0.435 37 E N 0.342 120.499 120.200 -0.073 0.000 2.152 37 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 37 E C 1.788 178.368 176.600 -0.035 0.000 0.983 37 E CA 1.106 57.477 56.400 -0.049 0.000 0.818 37 E CB -0.104 29.564 29.700 -0.052 0.000 0.758 37 E HN 0.056 nan 8.360 nan 0.000 0.467 38 V N 2.374 122.263 119.914 -0.042 0.000 2.307 38 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 38 V C 2.906 179.022 176.094 0.037 0.000 1.045 38 V CA 2.379 64.681 62.300 0.003 0.000 1.024 38 V CB -1.003 30.832 31.823 0.021 0.000 0.651 38 V HN 0.624 nan 8.190 nan 0.000 0.449 39 T N -1.167 113.416 114.554 0.050 0.000 2.720 39 T HA -0.301 4.048 4.350 -0.001 0.000 0.268 39 T C 1.996 176.709 174.700 0.021 0.000 1.037 39 T CA 1.680 63.816 62.100 0.059 0.000 1.144 39 T CB -0.465 68.443 68.868 0.067 0.000 0.864 39 T HN 0.353 nan 8.240 nan 0.000 0.444 40 R N 1.081 121.583 120.500 0.003 0.000 2.096 40 R HA -0.008 4.331 4.340 -0.001 0.000 0.240 40 R C 2.939 179.236 176.300 -0.005 0.000 1.139 40 R CA 1.577 57.675 56.100 -0.003 0.000 0.952 40 R CB -0.745 29.549 30.300 -0.011 0.000 0.854 40 R HN 0.584 nan 8.270 nan 0.000 0.436 41 A N 0.220 123.036 122.820 -0.006 0.000 1.930 41 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 41 A C 2.132 179.706 177.584 -0.018 0.000 1.175 41 A CA 1.568 53.598 52.037 -0.011 0.000 0.627 41 A CB -0.310 18.687 19.000 -0.005 0.000 0.815 41 A HN 0.435 nan 8.150 nan 0.000 0.443 42 A N -2.041 120.772 122.820 -0.012 0.000 2.132 42 A HA 0.426 4.746 4.320 -0.001 0.000 0.213 42 A C 1.653 179.222 177.584 -0.025 0.000 1.154 42 A CA 1.239 53.259 52.037 -0.028 0.000 0.753 42 A CB -0.549 18.434 19.000 -0.028 0.000 0.826 42 A HN 1.882 nan 8.150 nan 0.000 0.469 43 G N -0.276 108.519 108.800 -0.009 0.000 2.167 43 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.194 43 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.194 43 G C -0.024 174.880 174.900 0.007 0.000 1.027 43 G CA 0.093 45.190 45.100 -0.004 0.000 0.717 43 G HN 1.293 nan 8.290 nan 0.000 0.501 44 I N -3.058 117.523 120.570 0.018 0.000 3.002 44 I HA 0.881 5.050 4.170 -0.001 0.000 0.310 44 I C 0.196 176.336 176.117 0.038 0.000 1.087 44 I CA -1.692 59.629 61.300 0.035 0.000 1.017 44 I CB 2.085 40.118 38.000 0.056 0.000 1.226 44 I HN -0.040 nan 8.210 nan 0.000 0.443 45 V N 4.341 124.281 119.914 0.044 0.000 2.732 45 V HA 0.212 4.332 4.120 -0.001 0.000 0.297 45 V C -1.279 174.844 176.094 0.048 0.000 1.060 45 V CA -1.290 61.034 62.300 0.040 0.000 1.038 45 V CB 1.299 33.147 31.823 0.040 0.000 1.003 45 V HN 0.783 nan 8.190 nan 0.000 0.481 46 P HA -0.220 nan 4.420 nan 0.000 0.217 46 P C 1.290 178.602 177.300 0.021 0.000 1.162 46 P CA 2.318 65.427 63.100 0.014 0.000 0.901 46 P CB 0.020 31.725 31.700 0.008 0.000 0.793 47 A N -0.730 122.147 122.820 0.096 0.000 2.178 47 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 47 A C 2.278 179.974 177.584 0.186 0.000 1.157 47 A CA 1.663 53.826 52.037 0.211 0.000 0.689 47 A CB -1.625 17.509 19.000 0.223 0.000 0.787 47 A HN 0.323 nan 8.150 nan 0.000 0.465 48 G N -1.999 106.872 108.800 0.119 0.000 2.744 48 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.211 48 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.211 48 G C 1.145 176.141 174.900 0.161 0.000 1.143 48 G CA 0.617 45.795 45.100 0.129 0.000 0.788 48 G HN 0.503 nan 8.290 nan 0.000 0.534 49 F N 0.708 120.598 119.950 -0.099 0.000 2.171 49 F HA -0.041 4.486 4.527 -0.001 0.000 0.300 49 F C 2.068 177.829 175.800 -0.064 0.000 1.090 49 F CA 1.094 59.022 58.000 -0.120 0.000 1.293 49 F CB 0.029 38.793 39.000 -0.392 0.000 1.013 49 F HN 0.269 nan 8.300 nan 0.000 0.486 50 Y N -0.337 120.156 120.300 0.322 0.000 2.616 50 Y HA 0.001 4.551 4.550 -0.001 0.000 0.296 50 Y C 1.988 177.888 175.900 0.000 0.000 1.154 50 Y CA 0.033 58.252 58.100 0.199 0.000 1.325 50 Y CB -0.261 38.306 38.460 0.179 0.000 1.007 50 Y HN -0.117 nan 8.280 nan 0.000 0.542 51 R N -0.577 119.923 120.500 0.000 0.000 2.276 51 R HA -0.012 4.328 4.340 -0.001 0.000 0.203 51 R C 0.771 176.723 176.300 -0.579 0.000 1.017 51 R CA 0.824 56.765 56.100 -0.265 0.000 1.010 51 R CB -0.164 29.927 30.300 -0.349 0.000 0.900 51 R HN 0.559 nan 8.270 nan 0.000 0.469 52 H N -1.621 117.269 119.070 -0.299 0.000 2.521 52 H HA 0.251 4.806 4.556 -0.001 0.000 0.267 52 H C -0.036 174.674 175.328 -1.032 0.000 0.963 52 H CA 0.405 56.055 56.048 -0.663 0.000 1.175 52 H CB 0.720 30.066 29.762 -0.692 0.000 1.450 52 H HN -0.064 nan 8.280 nan 0.000 0.472 53 F N 0.084 119.905 119.950 -0.215 0.000 2.601 53 F HA 0.157 4.684 4.527 -0.001 0.000 0.309 53 F C 1.316 177.249 175.800 0.221 0.000 1.089 53 F CA -0.715 57.236 58.000 -0.082 0.000 0.940 53 F CB 1.758 40.640 39.000 -0.197 0.000 1.273 53 F HN -0.137 nan 8.300 nan 0.000 0.450 54 S N -0.601 115.377 115.700 0.463 0.000 2.428 54 S HA 0.047 4.517 4.470 -0.001 0.000 0.230 54 S C -0.039 174.929 174.600 0.614 0.000 1.014 54 S CA 1.337 59.813 58.200 0.461 0.000 0.957 54 S CB -0.573 62.784 63.200 0.261 0.000 0.784 54 S HN 0.790 nan 8.310 nan 0.000 0.499 55 D N -1.950 118.841 120.400 0.653 0.000 2.738 55 D HA 0.244 4.883 4.640 -0.001 0.000 0.308 55 D C 0.592 177.188 176.300 0.493 0.000 1.311 55 D CA -0.768 53.535 54.000 0.504 0.000 0.799 55 D CB -0.170 40.798 40.800 0.281 0.000 1.332 55 D HN -0.137 nan 8.370 nan 0.000 0.441 56 M N 0.198 119.915 119.600 0.196 0.000 2.159 56 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 56 M C 1.191 177.705 176.300 0.358 0.000 1.063 56 M CA 1.397 56.824 55.300 0.212 0.000 1.110 56 M CB -0.909 31.658 32.600 -0.055 0.000 1.374 56 M HN 0.553 nan 8.290 nan 0.000 0.411 57 D N 0.028 120.594 120.400 0.276 0.000 2.133 57 D HA -0.189 4.450 4.640 -0.001 0.000 0.195 57 D C 1.962 178.360 176.300 0.163 0.000 0.997 57 D CA 1.194 55.338 54.000 0.240 0.000 0.840 57 D CB 0.173 41.076 40.800 0.171 0.000 0.947 57 D HN 0.347 nan 8.370 nan 0.000 0.452 58 Q N 0.379 120.289 119.800 0.183 0.000 2.119 58 Q HA -0.072 4.267 4.340 -0.001 0.000 0.201 58 Q C 2.472 178.443 176.000 -0.048 0.000 0.972 58 Q CA 0.208 56.108 55.803 0.161 0.000 0.847 58 Q CB -0.437 28.492 28.738 0.319 0.000 0.903 58 Q HN 0.413 nan 8.270 nan 0.000 0.433 59 L N 0.170 121.206 121.223 -0.312 0.000 2.012 59 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 59 L C 2.151 178.772 176.870 -0.414 0.000 1.073 59 L CA 1.690 56.046 54.840 -0.807 0.000 0.748 59 L CB -0.830 40.917 42.059 -0.521 0.000 0.891 59 L HN 0.292 nan 8.230 nan 0.000 0.431 60 G N 0.109 108.742 108.800 -0.277 0.000 2.513 60 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 60 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 60 G C 1.545 176.257 174.900 -0.313 0.000 1.160 60 G CA 1.232 45.921 45.100 -0.685 0.000 0.767 60 G HN 0.392 nan 8.290 nan 0.000 0.571 61 L N 0.568 121.710 121.223 -0.133 0.000 2.046 61 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 61 L C 3.431 180.264 176.870 -0.062 0.000 1.077 61 L CA 1.069 55.882 54.840 -0.044 0.000 0.747 61 L CB -0.444 41.630 42.059 0.024 0.000 0.896 61 L HN 0.328 nan 8.230 nan 0.000 0.432 62 A N -0.152 122.621 122.820 -0.078 0.000 2.019 62 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 62 A C 2.227 179.710 177.584 -0.167 0.000 1.164 62 A CA 1.316 53.328 52.037 -0.041 0.000 0.644 62 A CB -0.569 18.492 19.000 0.101 0.000 0.805 62 A HN 0.389 nan 8.150 nan 0.000 0.449 63 L N -0.804 120.193 121.223 -0.378 0.000 2.109 63 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 63 L C 2.461 179.081 176.870 -0.416 0.000 1.086 63 L CA 0.703 55.156 54.840 -0.645 0.000 0.760 63 L CB -0.474 40.719 42.059 -1.443 0.000 0.910 63 L HN 0.236 nan 8.230 nan 0.000 0.437 64 V N 0.276 120.115 119.914 -0.125 0.000 2.295 64 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 64 V C 2.796 178.911 176.094 0.034 0.000 1.049 64 V CA 1.900 64.265 62.300 0.109 0.000 1.024 64 V CB -0.996 30.908 31.823 0.134 0.000 0.648 64 V HN 0.479 nan 8.190 nan 0.000 0.447 65 A N -0.461 122.357 122.820 -0.003 0.000 1.940 65 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 65 A C 2.308 179.885 177.584 -0.013 0.000 1.176 65 A CA 2.085 54.125 52.037 0.005 0.000 0.631 65 A CB -0.519 18.487 19.000 0.010 0.000 0.814 65 A HN 0.655 nan 8.150 nan 0.000 0.446 66 E N -0.486 119.681 120.200 -0.055 0.000 2.051 66 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 66 E C 1.922 178.475 176.600 -0.078 0.000 0.991 66 E CA 1.462 57.822 56.400 -0.067 0.000 0.799 66 E CB -0.187 29.452 29.700 -0.102 0.000 0.748 66 E HN 0.302 nan 8.360 nan 0.000 0.449 67 V N 1.218 121.073 119.914 -0.098 0.000 2.427 67 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 67 V C 1.935 178.015 176.094 -0.023 0.000 1.051 67 V CA 2.344 64.555 62.300 -0.148 0.000 1.048 67 V CB -0.338 31.395 31.823 -0.150 0.000 0.666 67 V HN 0.355 nan 8.190 nan 0.000 0.456 68 D N 0.163 120.599 120.400 0.060 0.000 2.106 68 D HA -0.269 4.370 4.640 -0.001 0.000 0.191 68 D C 2.149 178.512 176.300 0.105 0.000 0.997 68 D CA 2.149 56.216 54.000 0.112 0.000 0.834 68 D CB -0.250 40.594 40.800 0.073 0.000 0.956 68 D HN 0.661 nan 8.370 nan 0.000 0.448 69 E N -1.137 119.096 120.200 0.055 0.000 2.097 69 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 69 E C 1.772 178.415 176.600 0.071 0.000 1.000 69 E CA 1.749 58.179 56.400 0.051 0.000 0.804 69 E CB 0.001 29.713 29.700 0.021 0.000 0.740 69 E HN 0.259 nan 8.360 nan 0.000 0.454 70 T N -0.024 114.554 114.554 0.040 0.000 2.857 70 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 70 T C 1.399 176.213 174.700 0.190 0.000 1.048 70 T CA 0.847 62.975 62.100 0.046 0.000 1.139 70 T CB -0.366 68.445 68.868 -0.096 0.000 0.874 70 T HN 0.257 nan 8.240 nan 0.000 0.455 71 F N 1.795 121.765 119.950 0.033 0.000 2.134 71 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 71 F C 2.629 178.536 175.800 0.178 0.000 1.097 71 F CA 0.860 58.975 58.000 0.192 0.000 1.264 71 F CB 0.115 39.200 39.000 0.141 0.000 1.001 71 F HN -0.017 nan 8.300 nan 0.000 0.479 72 R N -0.034 120.665 120.500 0.332 0.000 2.115 72 R HA -0.084 4.256 4.340 -0.001 0.000 0.226 72 R C 2.327 178.736 176.300 0.181 0.000 1.100 72 R CA 0.921 57.134 56.100 0.188 0.000 0.980 72 R CB -0.553 29.807 30.300 0.100 0.000 0.875 72 R HN 0.292 nan 8.270 nan 0.000 0.445 73 A N 0.683 123.609 122.820 0.176 0.000 1.930 73 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 73 A C 2.096 179.781 177.584 0.170 0.000 1.175 73 A CA 1.791 53.913 52.037 0.141 0.000 0.627 73 A CB -0.659 18.406 19.000 0.108 0.000 0.815 73 A HN 0.266 nan 8.150 nan 0.000 0.443 74 T N 0.557 115.256 114.554 0.242 0.000 2.708 74 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 74 T C 1.810 176.665 174.700 0.258 0.000 1.037 74 T CA 1.476 63.733 62.100 0.260 0.000 1.146 74 T CB -0.404 68.678 68.868 0.357 0.000 0.865 74 T HN 0.344 nan 8.240 nan 0.000 0.435 75 L N 0.265 121.664 121.223 0.293 0.000 2.093 75 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 75 L C 2.976 179.931 176.870 0.142 0.000 1.085 75 L CA 1.151 56.116 54.840 0.208 0.000 0.755 75 L CB -0.455 41.709 42.059 0.174 0.000 0.904 75 L HN 0.136 nan 8.230 nan 0.000 0.435 76 R N -0.105 120.476 120.500 0.134 0.000 2.105 76 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 76 R C 2.412 178.778 176.300 0.110 0.000 1.135 76 R CA 1.391 57.556 56.100 0.110 0.000 0.967 76 R CB -0.484 29.872 30.300 0.093 0.000 0.861 76 R HN 0.374 nan 8.270 nan 0.000 0.442 77 A N 0.595 123.484 122.820 0.115 0.000 1.902 77 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 77 A C 2.334 179.982 177.584 0.107 0.000 1.181 77 A CA 1.310 53.409 52.037 0.103 0.000 0.623 77 A CB -0.474 18.585 19.000 0.099 0.000 0.818 77 A HN 0.121 nan 8.150 nan 0.000 0.443 78 V N -0.041 119.944 119.914 0.118 0.000 2.407 78 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 78 V C 2.622 178.771 176.094 0.091 0.000 1.055 78 V CA 2.238 64.598 62.300 0.100 0.000 1.049 78 V CB -0.793 31.088 31.823 0.097 0.000 0.662 78 V HN 0.669 nan 8.190 nan 0.000 0.455 79 R N -0.045 120.519 120.500 0.107 0.000 2.115 79 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 79 R C 2.427 178.859 176.300 0.220 0.000 1.111 79 R CA 1.297 57.474 56.100 0.128 0.000 0.976 79 R CB -0.156 30.224 30.300 0.133 0.000 0.870 79 R HN 0.335 nan 8.270 nan 0.000 0.445 80 R N -0.114 120.496 120.500 0.183 0.000 2.189 80 R HA -0.024 4.316 4.340 -0.001 0.000 0.223 80 R C 1.020 177.443 176.300 0.205 0.000 1.092 80 R CA 1.386 57.598 56.100 0.187 0.000 0.989 80 R CB 0.048 30.412 30.300 0.106 0.000 0.876 80 R HN 0.206 nan 8.270 nan 0.000 0.457 81 N N 0.040 118.834 118.700 0.155 0.000 2.353 81 N HA -0.070 4.669 4.740 -0.001 0.000 0.185 81 N C 0.577 176.146 175.510 0.098 0.000 1.098 81 N CA 0.457 53.579 53.050 0.119 0.000 0.872 81 N CB 0.411 38.944 38.487 0.076 0.000 0.970 81 N HN 0.413 nan 8.380 nan 0.000 0.467 82 E N -0.877 119.366 120.200 0.072 0.000 2.481 82 E HA -0.045 4.304 4.350 -0.001 0.000 0.195 82 E C 0.391 176.868 176.600 -0.205 0.000 1.047 82 E CA 0.500 56.840 56.400 -0.100 0.000 0.867 82 E CB -0.253 29.324 29.700 -0.206 0.000 0.858 82 E HN 0.267 nan 8.360 nan 0.000 0.513 83 F N 1.949 121.905 119.950 0.010 0.000 2.754 83 F HA 0.231 4.758 4.527 -0.000 0.000 0.297 83 F C 1.056 176.859 175.800 0.005 0.000 1.122 83 F CA -0.010 57.994 58.000 0.006 0.000 1.400 83 F CB 0.228 39.232 39.000 0.007 0.000 1.117 83 F HN -0.085 nan 8.300 nan 0.000 0.587 84 E N 0.474 120.761 120.200 0.146 0.000 2.405 84 E HA 0.469 4.818 4.350 -0.001 0.000 0.253 84 E C -0.135 176.490 176.600 0.042 0.000 1.257 84 E CA -0.217 56.234 56.400 0.085 0.000 0.960 84 E CB 0.471 30.212 29.700 0.068 0.000 1.077 84 E HN 0.027 nan 8.360 nan 0.000 0.512 85 L N -0.212 121.029 121.223 0.030 0.000 2.346 85 L HA 0.741 5.080 4.340 -0.001 0.000 0.276 85 L C 0.521 177.397 176.870 0.009 0.000 1.006 85 L CA -0.206 54.642 54.840 0.013 0.000 0.817 85 L CB 0.537 42.604 42.059 0.013 0.000 1.272 85 L HN 0.712 nan 8.230 nan 0.000 0.421 86 G N 1.248 110.049 108.800 0.001 0.000 2.728 86 G HA2 0.443 4.402 3.960 -0.001 0.000 0.686 86 G HA3 0.443 4.402 3.960 -0.001 0.000 0.686 86 G C 1.127 176.028 174.900 0.001 0.000 1.337 86 G CA 0.514 45.613 45.100 -0.000 0.000 0.861 86 G HN 3.197 nan 8.290 nan 0.000 0.597 87 G N -0.046 108.753 108.800 -0.002 0.000 2.168 87 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 87 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 87 G C 1.484 176.385 174.900 0.002 0.000 0.997 87 G CA 1.056 46.155 45.100 -0.001 0.000 0.708 87 G HN 1.590 nan 8.290 nan 0.000 0.520 88 L N -0.737 120.486 121.223 0.000 0.000 2.013 88 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 88 L C 2.975 179.848 176.870 0.005 0.000 1.073 88 L CA 1.978 56.819 54.840 0.001 0.000 0.753 88 L CB -0.552 41.500 42.059 -0.010 0.000 0.890 88 L HN 0.430 nan 8.230 nan 0.000 0.432 89 I N -0.342 120.229 120.570 0.002 0.000 2.113 89 I HA -0.305 3.865 4.170 -0.001 0.000 0.238 89 I C 2.341 178.463 176.117 0.008 0.000 1.070 89 I CA 1.449 62.751 61.300 0.003 0.000 1.332 89 I CB -0.476 37.523 38.000 -0.001 0.000 1.044 89 I HN 0.279 nan 8.210 nan 0.000 0.402 90 D N 1.018 121.419 120.400 0.002 0.000 2.116 90 D HA -0.238 4.401 4.640 -0.001 0.000 0.193 90 D C 2.196 178.506 176.300 0.017 0.000 0.998 90 D CA 1.889 55.892 54.000 0.005 0.000 0.836 90 D CB -0.074 40.723 40.800 -0.004 0.000 0.951 90 D HN 0.408 nan 8.370 nan 0.000 0.449 91 A N 1.178 124.009 122.820 0.018 0.000 1.877 91 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 91 A C 2.435 180.044 177.584 0.041 0.000 1.186 91 A CA 2.519 54.572 52.037 0.027 0.000 0.620 91 A CB -0.539 18.477 19.000 0.027 0.000 0.822 91 A HN 0.346 nan 8.150 nan 0.000 0.443 92 S N -0.527 115.198 115.700 0.042 0.000 2.406 92 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 92 S C 1.687 176.341 174.600 0.089 0.000 1.020 92 S CA 1.094 59.331 58.200 0.061 0.000 0.965 92 S CB -0.758 62.467 63.200 0.041 0.000 0.798 92 S HN 0.220 nan 8.310 nan 0.000 0.488 93 V N 2.517 122.473 119.914 0.069 0.000 2.392 93 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 93 V C 2.878 179.037 176.094 0.109 0.000 1.059 93 V CA 2.187 64.547 62.300 0.101 0.000 1.051 93 V CB -0.822 31.037 31.823 0.061 0.000 0.658 93 V HN 0.535 nan 8.190 nan 0.000 0.455 94 R N -0.035 120.504 120.500 0.064 0.000 2.062 94 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 94 R C 2.297 178.618 176.300 0.034 0.000 1.128 94 R CA 1.593 57.714 56.100 0.035 0.000 0.960 94 R CB -0.282 30.032 30.300 0.022 0.000 0.855 94 R HN 0.441 nan 8.270 nan 0.000 0.432 95 I N 0.496 121.103 120.570 0.063 0.000 2.163 95 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 95 I C 2.198 178.362 176.117 0.078 0.000 1.085 95 I CA 1.278 62.619 61.300 0.068 0.000 1.347 95 I CB -0.361 37.694 38.000 0.092 0.000 1.044 95 I HN 0.198 nan 8.210 nan 0.000 0.408 96 F N 1.558 121.479 119.950 -0.048 0.000 2.075 96 F HA -0.208 4.318 4.527 -0.001 0.000 0.297 96 F C 2.262 177.951 175.800 -0.185 0.000 1.113 96 F CA 1.662 59.598 58.000 -0.107 0.000 1.218 96 F CB -0.426 38.518 39.000 -0.093 0.000 0.984 96 F HN -0.124 nan 8.300 nan 0.000 0.472 97 L N -0.143 120.955 121.223 -0.209 0.000 2.131 97 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 97 L C 2.046 178.738 176.870 -0.295 0.000 1.092 97 L CA 1.485 56.132 54.840 -0.322 0.000 0.759 97 L CB -0.978 41.004 42.059 -0.130 0.000 0.903 97 L HN 0.150 nan 8.230 nan 0.000 0.435 98 D N 0.387 120.677 120.400 -0.184 0.000 2.097 98 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 98 D C 2.261 178.455 176.300 -0.176 0.000 0.984 98 D CA 1.496 55.414 54.000 -0.138 0.000 0.826 98 D CB -0.010 40.751 40.800 -0.065 0.000 0.973 98 D HN 0.264 nan 8.370 nan 0.000 0.460 99 A N 0.645 123.334 122.820 -0.218 0.000 1.933 99 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 99 A C 2.504 179.909 177.584 -0.299 0.000 1.175 99 A CA 1.299 53.229 52.037 -0.179 0.000 0.628 99 A CB -0.717 18.216 19.000 -0.111 0.000 0.814 99 A HN 0.147 nan 8.150 nan 0.000 0.444 100 V N 0.042 119.506 119.914 -0.750 0.000 2.295 100 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 100 V C 2.864 178.761 176.094 -0.327 0.000 1.049 100 V CA 1.939 63.714 62.300 -0.875 0.000 1.024 100 V CB -1.723 29.421 31.823 -1.132 0.000 0.648 100 V HN 0.586 nan 8.190 nan 0.000 0.447 101 G N 0.004 108.641 108.800 -0.271 0.000 2.476 101 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 101 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 101 G C 1.614 176.473 174.900 -0.068 0.000 1.164 101 G CA 1.142 46.158 45.100 -0.139 0.000 0.768 101 G HN 0.674 nan 8.290 nan 0.000 0.560 102 A N -0.241 122.546 122.820 -0.056 0.000 2.209 102 A HA 0.139 4.458 4.320 -0.001 0.000 0.212 102 A C 1.362 178.966 177.584 0.034 0.000 1.158 102 A CA 0.880 52.914 52.037 -0.006 0.000 0.742 102 A CB -0.004 18.993 19.000 -0.004 0.000 0.790 102 A HN 0.381 nan 8.150 nan 0.000 0.472 103 N N -1.189 117.550 118.700 0.064 0.000 2.545 103 N HA 0.117 4.856 4.740 -0.001 0.000 0.283 103 N C 0.596 176.195 175.510 0.148 0.000 1.596 103 N CA -0.190 52.927 53.050 0.113 0.000 0.862 103 N CB 0.344 38.928 38.487 0.161 0.000 1.422 103 N HN 0.334 nan 8.380 nan 0.000 0.489 104 R N 1.081 121.625 120.500 0.073 0.000 2.136 104 R HA -0.192 4.148 4.340 -0.001 0.000 0.242 104 R C 2.173 178.497 176.300 0.040 0.000 1.131 104 R CA 2.646 58.776 56.100 0.050 0.000 0.937 104 R CB -0.154 30.154 30.300 0.014 0.000 0.863 104 R HN 0.276 nan 8.270 nan 0.000 0.435 105 S N 0.178 115.850 115.700 -0.047 0.000 2.402 105 S HA -0.173 4.297 4.470 -0.001 0.000 0.229 105 S C 1.880 176.434 174.600 -0.077 0.000 1.021 105 S CA 0.899 59.013 58.200 -0.142 0.000 0.974 105 S CB -0.199 62.706 63.200 -0.491 0.000 0.800 105 S HN 0.379 nan 8.310 nan 0.000 0.484 106 Q N 0.233 119.978 119.800 -0.092 0.000 2.020 106 Q HA -0.013 4.326 4.340 -0.001 0.000 0.202 106 Q C 1.833 177.741 176.000 -0.153 0.000 0.982 106 Q CA 1.738 57.444 55.803 -0.161 0.000 0.838 106 Q CB -0.373 28.187 28.738 -0.297 0.000 0.899 106 Q HN 0.667 nan 8.270 nan 0.000 0.423 107 F N 0.290 120.197 119.950 -0.071 0.000 2.293 107 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 107 F C 2.072 177.833 175.800 -0.065 0.000 1.086 107 F CA 0.271 58.201 58.000 -0.117 0.000 1.375 107 F CB -0.191 38.668 39.000 -0.236 0.000 1.045 107 F HN 0.156 nan 8.300 nan 0.000 0.516 108 L N 0.049 121.343 121.223 0.119 0.000 2.017 108 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 108 L C 2.188 179.106 176.870 0.081 0.000 1.073 108 L CA 1.754 56.638 54.840 0.073 0.000 0.745 108 L CB -1.576 40.508 42.059 0.043 0.000 0.894 108 L HN 0.212 nan 8.230 nan 0.000 0.432 109 F N -0.202 119.722 119.950 -0.042 0.000 2.069 109 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 109 F C 2.254 178.041 175.800 -0.022 0.000 1.113 109 F CA 2.107 60.083 58.000 -0.040 0.000 1.214 109 F CB -0.575 38.372 39.000 -0.088 0.000 0.978 109 F HN 0.207 nan 8.300 nan 0.000 0.474 110 L N 1.074 122.281 121.223 -0.026 0.000 2.012 110 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 110 L C 2.492 179.328 176.870 -0.057 0.000 1.073 110 L CA 2.221 57.018 54.840 -0.072 0.000 0.748 110 L CB -1.539 40.555 42.059 0.058 0.000 0.891 110 L HN 0.218 nan 8.230 nan 0.000 0.431 111 A N -0.522 122.295 122.820 -0.004 0.000 1.933 111 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 111 A C 2.474 180.049 177.584 -0.015 0.000 1.175 111 A CA 1.839 53.889 52.037 0.022 0.000 0.628 111 A CB -0.588 18.431 19.000 0.031 0.000 0.814 111 A HN 0.508 nan 8.150 nan 0.000 0.444 112 R N -0.378 120.080 120.500 -0.070 0.000 2.093 112 R HA -0.020 4.319 4.340 -0.001 0.000 0.224 112 R C 1.344 177.567 176.300 -0.129 0.000 1.101 112 R CA 1.519 57.575 56.100 -0.074 0.000 0.979 112 R CB -0.088 30.182 30.300 -0.049 0.000 0.877 112 R HN 0.373 nan 8.270 nan 0.000 0.441 113 E N 0.676 120.707 120.200 -0.282 0.000 2.474 113 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 113 E C 1.487 177.985 176.600 -0.170 0.000 1.041 113 E CA 0.447 56.659 56.400 -0.314 0.000 0.874 113 E CB 0.227 29.496 29.700 -0.718 0.000 0.914 113 E HN 0.669 nan 8.360 nan 0.000 0.498 114 Q N -0.782 118.970 119.800 -0.080 0.000 2.308 114 Q HA -0.242 4.098 4.340 -0.001 0.000 0.209 114 Q C 1.602 177.609 176.000 0.011 0.000 0.985 114 Q CA 2.187 58.012 55.803 0.037 0.000 0.881 114 Q CB -0.587 28.266 28.738 0.191 0.000 0.917 114 Q HN 0.505 nan 8.270 nan 0.000 0.443 115 Y N -0.759 119.535 120.300 -0.010 0.000 2.435 115 Y HA 0.477 5.026 4.550 -0.001 0.000 0.270 115 Y C 2.153 178.044 175.900 -0.015 0.000 1.093 115 Y CA -0.104 57.989 58.100 -0.011 0.000 1.226 115 Y CB 0.211 38.670 38.460 -0.002 0.000 1.289 115 Y HN 0.316 nan 8.280 nan 0.000 0.529 116 G N 0.846 109.632 108.800 -0.023 0.000 2.880 116 G HA2 0.349 4.308 3.960 -0.001 0.000 0.209 116 G HA3 0.349 4.308 3.960 -0.001 0.000 0.209 116 G C 1.111 176.013 174.900 0.002 0.000 1.157 116 G CA 0.779 45.872 45.100 -0.010 0.000 0.779 116 G HN 0.887 nan 8.290 nan 0.000 0.539 117 G N 0.486 109.281 108.800 -0.008 0.000 2.489 117 G HA2 0.388 4.347 3.960 -0.001 0.000 0.271 117 G HA3 0.388 4.347 3.960 -0.001 0.000 0.271 117 G C 0.858 175.789 174.900 0.050 0.000 1.427 117 G CA 0.567 45.685 45.100 0.031 0.000 1.057 117 G HN 0.575 nan 8.290 nan 0.000 0.532 118 S N -1.433 114.315 115.700 0.080 0.000 2.596 118 S HA 0.214 4.683 4.470 -0.001 0.000 0.262 118 S C 1.545 176.173 174.600 0.046 0.000 1.218 118 S CA 0.157 58.400 58.200 0.071 0.000 0.998 118 S CB 0.607 63.867 63.200 0.101 0.000 1.060 118 S HN 0.605 nan 8.310 nan 0.000 0.552 119 L N 1.373 122.621 121.223 0.043 0.000 1.993 119 L HA 0.253 4.592 4.340 -0.001 0.000 0.206 119 L C -1.149 175.739 176.870 0.031 0.000 1.074 119 L CA 1.204 56.063 54.840 0.031 0.000 0.746 119 L CB -1.478 40.598 42.059 0.028 0.000 0.896 119 L HN 0.485 nan 8.230 nan 0.000 0.435 120 P HA -0.135 nan 4.420 nan 0.000 0.221 120 P C 1.806 179.127 177.300 0.035 0.000 1.145 120 P CA 1.644 64.767 63.100 0.038 0.000 0.795 120 P CB -0.066 31.664 31.700 0.050 0.000 0.775 121 I N -1.302 119.289 120.570 0.035 0.000 2.333 121 I HA -0.127 4.042 4.170 -0.001 0.000 0.246 121 I C 2.565 178.687 176.117 0.009 0.000 1.106 121 I CA 1.014 62.328 61.300 0.024 0.000 1.411 121 I CB -0.233 37.775 38.000 0.015 0.000 1.082 121 I HN -0.215 nan 8.210 nan 0.000 0.420 122 R N 0.300 120.803 120.500 0.006 0.000 2.105 122 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 122 R C 2.298 178.597 176.300 -0.002 0.000 1.135 122 R CA 1.531 57.629 56.100 -0.004 0.000 0.967 122 R CB -0.176 30.123 30.300 -0.003 0.000 0.861 122 R HN 0.443 nan 8.270 nan 0.000 0.442 123 Q N -0.688 119.116 119.800 0.006 0.000 2.083 123 Q HA -0.049 4.290 4.340 -0.001 0.000 0.198 123 Q C 2.113 178.118 176.000 0.008 0.000 0.969 123 Q CA 1.374 57.179 55.803 0.004 0.000 0.838 123 Q CB -0.001 28.742 28.738 0.009 0.000 0.900 123 Q HN 0.353 nan 8.270 nan 0.000 0.436 124 A N 0.555 123.387 122.820 0.020 0.000 1.972 124 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 124 A C 1.947 179.553 177.584 0.037 0.000 1.169 124 A CA 1.024 53.079 52.037 0.030 0.000 0.635 124 A CB -0.445 18.579 19.000 0.040 0.000 0.810 124 A HN 0.295 nan 8.150 nan 0.000 0.446 125 I N -0.676 119.916 120.570 0.037 0.000 2.277 125 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 125 I C 2.982 179.106 176.117 0.011 0.000 1.094 125 I CA 0.808 62.143 61.300 0.057 0.000 1.393 125 I CB -0.405 37.631 38.000 0.061 0.000 1.078 125 I HN 0.329 nan 8.210 nan 0.000 0.417 126 A N 0.219 123.023 122.820 -0.026 0.000 1.927 126 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 126 A C 2.475 180.022 177.584 -0.062 0.000 1.185 126 A CA 2.525 54.522 52.037 -0.067 0.000 0.639 126 A CB -0.871 18.097 19.000 -0.054 0.000 0.820 126 A HN 0.387 nan 8.150 nan 0.000 0.451 127 S N -0.535 115.148 115.700 -0.029 0.000 2.356 127 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 127 S C 1.898 176.485 174.600 -0.022 0.000 1.032 127 S CA 1.602 59.789 58.200 -0.023 0.000 1.005 127 S CB -0.493 62.704 63.200 -0.005 0.000 0.867 127 S HN 0.777 nan 8.310 nan 0.000 0.449 128 L N 1.545 122.770 121.223 0.002 0.000 2.141 128 L HA 0.153 4.493 4.340 -0.001 0.000 0.209 128 L C 1.989 178.845 176.870 -0.024 0.000 1.094 128 L CA 1.658 56.505 54.840 0.011 0.000 0.763 128 L CB -0.830 41.270 42.059 0.067 0.000 0.908 128 L HN 0.088 nan 8.230 nan 0.000 0.437 129 R N -0.634 119.830 120.500 -0.060 0.000 2.073 129 R HA -0.172 4.167 4.340 -0.001 0.000 0.229 129 R C 2.410 178.606 176.300 -0.174 0.000 1.120 129 R CA 1.383 57.366 56.100 -0.195 0.000 0.967 129 R CB -0.227 29.806 30.300 -0.445 0.000 0.862 129 R HN 0.497 nan 8.270 nan 0.000 0.436 130 Q N 0.892 120.615 119.800 -0.128 0.000 2.050 130 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 130 Q C 1.975 177.928 176.000 -0.077 0.000 0.980 130 Q CA 1.917 57.661 55.803 -0.099 0.000 0.840 130 Q CB -0.058 28.635 28.738 -0.074 0.000 0.898 130 Q HN 0.311 nan 8.270 nan 0.000 0.424 131 R N -0.405 120.058 120.500 -0.062 0.000 2.103 131 R HA -0.147 4.192 4.340 -0.001 0.000 0.242 131 R C 2.108 178.370 176.300 -0.063 0.000 1.142 131 R CA 1.481 57.551 56.100 -0.050 0.000 0.960 131 R CB -0.563 29.716 30.300 -0.035 0.000 0.858 131 R HN 0.293 nan 8.270 nan 0.000 0.439 132 I N 0.846 121.360 120.570 -0.093 0.000 2.179 132 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 132 I C 2.201 178.267 176.117 -0.084 0.000 1.088 132 I CA 1.676 62.906 61.300 -0.117 0.000 1.357 132 I CB -1.468 36.420 38.000 -0.188 0.000 1.051 132 I HN 0.180 nan 8.210 nan 0.000 0.409 133 T N 0.697 115.198 114.554 -0.089 0.000 2.708 133 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 133 T C 1.545 176.215 174.700 -0.051 0.000 1.037 133 T CA 1.520 63.574 62.100 -0.076 0.000 1.146 133 T CB -0.287 68.522 68.868 -0.099 0.000 0.865 133 T HN 0.253 nan 8.240 nan 0.000 0.435 134 D N 1.461 121.832 120.400 -0.048 0.000 2.123 134 D HA -0.104 4.536 4.640 -0.001 0.000 0.196 134 D C 1.943 178.230 176.300 -0.022 0.000 0.992 134 D CA 1.031 55.012 54.000 -0.032 0.000 0.833 134 D CB -0.460 40.322 40.800 -0.029 0.000 0.954 134 D HN 0.341 nan 8.370 nan 0.000 0.455 135 D N 0.101 120.487 120.400 -0.023 0.000 2.144 135 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 135 D C 2.151 178.446 176.300 -0.008 0.000 0.984 135 D CA 0.267 54.260 54.000 -0.011 0.000 0.834 135 D CB -0.340 40.454 40.800 -0.010 0.000 0.955 135 D HN 0.146 nan 8.370 nan 0.000 0.465 136 L N 1.091 122.305 121.223 -0.015 0.000 2.017 136 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 136 L C 2.165 179.040 176.870 0.009 0.000 1.073 136 L CA 1.747 56.585 54.840 -0.004 0.000 0.745 136 L CB -0.912 41.141 42.059 -0.010 0.000 0.894 136 L HN -0.011 nan 8.230 nan 0.000 0.432 137 A N -0.674 122.149 122.820 0.005 0.000 1.978 137 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 137 A C 2.393 179.974 177.584 -0.005 0.000 1.170 137 A CA 1.867 53.909 52.037 0.008 0.000 0.636 137 A CB -1.049 17.950 19.000 -0.002 0.000 0.810 137 A HN 0.583 nan 8.150 nan 0.000 0.448 138 A N -0.121 122.696 122.820 -0.005 0.000 1.930 138 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 138 A C 1.731 179.311 177.584 -0.007 0.000 1.176 138 A CA 1.533 53.568 52.037 -0.004 0.000 0.632 138 A CB -0.422 18.580 19.000 0.003 0.000 0.819 138 A HN 0.448 nan 8.150 nan 0.000 0.445 139 D N 0.637 121.032 120.400 -0.009 0.000 2.087 139 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 139 D C 1.961 178.226 176.300 -0.059 0.000 0.993 139 D CA 1.341 55.322 54.000 -0.033 0.000 0.828 139 D CB -0.579 40.199 40.800 -0.036 0.000 0.968 139 D HN 0.432 nan 8.370 nan 0.000 0.448 140 L N 0.737 121.935 121.223 -0.041 0.000 2.042 140 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 140 L C 2.582 179.411 176.870 -0.070 0.000 1.076 140 L CA 1.316 56.122 54.840 -0.056 0.000 0.749 140 L CB -0.517 41.525 42.059 -0.027 0.000 0.893 140 L HN -0.009 nan 8.230 nan 0.000 0.432 141 A N -0.179 122.611 122.820 -0.050 0.000 1.933 141 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 141 A C 2.217 179.778 177.584 -0.039 0.000 1.175 141 A CA 1.577 53.587 52.037 -0.045 0.000 0.628 141 A CB -0.630 18.353 19.000 -0.029 0.000 0.814 141 A HN 0.319 nan 8.150 nan 0.000 0.444 142 L N -0.535 120.669 121.223 -0.033 0.000 2.017 142 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 142 L C 1.756 178.609 176.870 -0.029 0.000 1.073 142 L CA 1.759 56.590 54.840 -0.015 0.000 0.745 142 L CB -0.289 41.775 42.059 0.008 0.000 0.894 142 L HN 0.379 nan 8.230 nan 0.000 0.432 143 L N 0.160 121.338 121.223 -0.075 0.000 2.653 143 L HA 0.157 4.497 4.340 -0.001 0.000 0.231 143 L C 0.318 177.140 176.870 -0.080 0.000 1.153 143 L CA -0.114 54.673 54.840 -0.089 0.000 0.933 143 L CB -0.488 41.465 42.059 -0.177 0.000 1.175 143 L HN 0.342 nan 8.230 nan 0.000 0.473 144 N N -0.350 118.306 118.700 -0.073 0.000 2.710 144 N HA -0.292 4.448 4.740 -0.001 0.000 0.249 144 N C 1.174 176.621 175.510 -0.105 0.000 1.059 144 N CA 1.305 54.306 53.050 -0.081 0.000 0.720 144 N CB -1.196 37.252 38.487 -0.065 0.000 0.983 144 N HN 0.581 nan 8.380 nan 0.000 0.544 145 K N -0.310 120.021 120.400 -0.115 0.000 2.366 145 K HA 0.135 4.455 4.320 -0.001 0.000 0.198 145 K C 1.256 177.763 176.600 -0.156 0.000 1.044 145 K CA 1.016 57.228 56.287 -0.124 0.000 0.973 145 K CB 0.227 32.657 32.500 -0.116 0.000 0.767 145 K HN 0.291 nan 8.250 nan 0.000 0.475 146 M N 0.993 120.484 119.600 -0.181 0.000 2.693 146 M HA 0.177 4.657 4.480 -0.001 0.000 0.224 146 M C -2.261 173.925 176.300 -0.190 0.000 1.149 146 M CA -1.880 53.284 55.300 -0.227 0.000 0.622 146 M CB 1.467 33.855 32.600 -0.353 0.000 1.443 146 M HN -0.058 nan 8.290 nan 0.000 0.431 147 P HA -0.134 nan 4.420 nan 0.000 0.216 147 P C 0.755 177.966 177.300 -0.147 0.000 1.150 147 P CA 1.689 64.658 63.100 -0.218 0.000 0.837 147 P CB -0.167 31.343 31.700 -0.316 0.000 0.786 148 H N -1.095 118.005 119.070 0.050 0.000 2.567 148 H HA 0.134 4.690 4.556 -0.001 0.000 0.276 148 H C 0.639 176.066 175.328 0.165 0.000 1.016 148 H CA -0.229 55.924 56.048 0.175 0.000 1.186 148 H CB -0.520 29.411 29.762 0.282 0.000 1.351 148 H HN 0.118 nan 8.280 nan 0.000 0.605 149 L N 2.506 123.774 121.223 0.074 0.000 2.298 149 L HA 0.203 4.543 4.340 -0.001 0.000 0.284 149 L C -0.248 176.601 176.870 -0.035 0.000 1.013 149 L CA -1.125 53.685 54.840 -0.050 0.000 0.824 149 L CB 1.211 43.135 42.059 -0.225 0.000 1.221 149 L HN 0.241 nan 8.230 nan 0.000 0.418 150 D N 2.245 122.642 120.400 -0.005 0.000 2.433 150 D HA 0.093 4.732 4.640 -0.001 0.000 0.255 150 D C 1.295 177.575 176.300 -0.033 0.000 1.226 150 D CA -0.232 53.768 54.000 -0.001 0.000 1.015 150 D CB 0.798 41.619 40.800 0.034 0.000 1.091 150 D HN 0.472 nan 8.370 nan 0.000 0.527 151 G N -0.745 108.043 108.800 -0.020 0.000 2.469 151 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 151 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 151 G C 1.461 176.342 174.900 -0.033 0.000 1.136 151 G CA 1.550 46.635 45.100 -0.025 0.000 0.759 151 G HN 0.658 nan 8.290 nan 0.000 0.562 152 A N 0.831 123.633 122.820 -0.031 0.000 1.929 152 A HA 0.407 4.726 4.320 -0.001 0.000 0.216 152 A C 2.762 180.305 177.584 -0.069 0.000 1.176 152 A CA 1.983 53.998 52.037 -0.037 0.000 0.628 152 A CB -0.565 18.422 19.000 -0.022 0.000 0.816 152 A HN 0.704 nan 8.150 nan 0.000 0.444 153 A N -0.215 122.543 122.820 -0.103 0.000 1.897 153 A HA 0.055 4.375 4.320 -0.001 0.000 0.215 153 A C 2.123 179.620 177.584 -0.145 0.000 1.181 153 A CA 1.220 53.139 52.037 -0.197 0.000 0.620 153 A CB -0.577 18.238 19.000 -0.308 0.000 0.821 153 A HN 0.433 nan 8.150 nan 0.000 0.443 154 L N -0.376 120.786 121.223 -0.102 0.000 2.042 154 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 154 L C 2.121 179.006 176.870 0.024 0.000 1.076 154 L CA 1.755 56.574 54.840 -0.034 0.000 0.749 154 L CB -0.691 41.340 42.059 -0.045 0.000 0.893 154 L HN 0.336 nan 8.230 nan 0.000 0.432 155 D N -0.643 119.747 120.400 -0.017 0.000 2.117 155 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 155 D C 2.227 178.511 176.300 -0.027 0.000 0.987 155 D CA 1.001 54.988 54.000 -0.021 0.000 0.829 155 D CB -0.101 40.679 40.800 -0.033 0.000 0.961 155 D HN 0.063 nan 8.370 nan 0.000 0.460 156 V N 0.241 120.131 119.914 -0.039 0.000 2.453 156 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 156 V C 1.984 178.057 176.094 -0.035 0.000 1.048 156 V CA 1.037 63.302 62.300 -0.057 0.000 1.049 156 V CB -0.453 31.314 31.823 -0.095 0.000 0.672 156 V HN 0.125 nan 8.190 nan 0.000 0.457 157 F N 1.521 121.375 119.950 -0.161 0.000 2.084 157 F HA -0.113 4.413 4.527 -0.001 0.000 0.296 157 F C 2.334 178.078 175.800 -0.094 0.000 1.111 157 F CA 1.581 59.498 58.000 -0.138 0.000 1.224 157 F CB -0.556 38.351 39.000 -0.155 0.000 0.991 157 F HN 0.074 nan 8.300 nan 0.000 0.471 158 A N -0.412 122.440 122.820 0.052 0.000 1.933 158 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 158 A C 1.877 179.389 177.584 -0.120 0.000 1.175 158 A CA 2.064 54.077 52.037 -0.040 0.000 0.628 158 A CB -1.271 17.741 19.000 0.020 0.000 0.814 158 A HN 0.521 nan 8.150 nan 0.000 0.444 159 D N -0.724 119.613 120.400 -0.105 0.000 2.149 159 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 159 D C 1.724 177.937 176.300 -0.146 0.000 0.990 159 D CA 1.304 55.232 54.000 -0.120 0.000 0.839 159 D CB -0.143 40.596 40.800 -0.101 0.000 0.948 159 D HN 0.301 nan 8.370 nan 0.000 0.460 160 L N -0.330 120.778 121.223 -0.192 0.000 2.093 160 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 160 L C 2.063 178.799 176.870 -0.224 0.000 1.085 160 L CA 1.224 55.940 54.840 -0.207 0.000 0.755 160 L CB -0.376 41.532 42.059 -0.253 0.000 0.904 160 L HN -0.003 nan 8.230 nan 0.000 0.435 161 V N -1.293 118.435 119.914 -0.309 0.000 2.358 161 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 161 V C 2.459 178.489 176.094 -0.106 0.000 1.047 161 V CA 1.545 63.699 62.300 -0.243 0.000 1.035 161 V CB -0.340 31.311 31.823 -0.286 0.000 0.658 161 V HN 0.323 nan 8.190 nan 0.000 0.452 162 V N -0.052 119.815 119.914 -0.079 0.000 2.379 162 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 162 V C 2.428 178.589 176.094 0.110 0.000 1.044 162 V CA 2.195 64.514 62.300 0.031 0.000 1.036 162 V CB -0.639 31.164 31.823 -0.034 0.000 0.664 162 V HN 0.547 nan 8.190 nan 0.000 0.453 163 K N 0.009 120.397 120.400 -0.020 0.000 2.044 163 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 163 K C 2.157 178.798 176.600 0.070 0.000 1.049 163 K CA 2.306 58.591 56.287 -0.003 0.000 0.927 163 K CB -0.396 32.068 32.500 -0.060 0.000 0.713 163 K HN 0.512 nan 8.250 nan 0.000 0.443 164 T N 0.822 115.389 114.554 0.022 0.000 2.684 164 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 164 T C 1.925 176.667 174.700 0.070 0.000 1.036 164 T CA 1.557 63.673 62.100 0.027 0.000 1.148 164 T CB -0.232 68.625 68.868 -0.018 0.000 0.863 164 T HN 0.028 nan 8.240 nan 0.000 0.436 165 V N 0.685 120.647 119.914 0.080 0.000 2.261 165 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 165 V C 2.099 178.296 176.094 0.172 0.000 1.047 165 V CA 1.735 64.076 62.300 0.068 0.000 1.015 165 V CB -0.856 30.954 31.823 -0.021 0.000 0.642 165 V HN 0.410 nan 8.190 nan 0.000 0.446 166 F N 0.651 120.663 119.950 0.104 0.000 2.120 166 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 166 F C 2.380 178.234 175.800 0.090 0.000 1.095 166 F CA 1.587 59.672 58.000 0.141 0.000 1.249 166 F CB -0.453 38.613 39.000 0.110 0.000 0.995 166 F HN 0.130 nan 8.300 nan 0.000 0.480 167 A N -1.461 121.499 122.820 0.233 0.000 2.167 167 A HA -0.048 4.271 4.320 -0.001 0.000 0.214 167 A C 1.973 179.611 177.584 0.091 0.000 1.151 167 A CA 1.613 53.730 52.037 0.134 0.000 0.735 167 A CB -0.797 18.257 19.000 0.090 0.000 0.802 167 A HN 0.310 nan 8.150 nan 0.000 0.467 168 T N 0.007 114.616 114.554 0.092 0.000 3.051 168 T HA 0.132 4.481 4.350 -0.001 0.000 0.255 168 T C 1.684 176.416 174.700 0.053 0.000 1.085 168 T CA 0.248 62.389 62.100 0.067 0.000 1.109 168 T CB -0.208 68.702 68.868 0.070 0.000 0.921 168 T HN 0.358 nan 8.240 nan 0.000 0.488 169 L N 1.272 122.528 121.223 0.054 0.000 2.021 169 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 169 L C -0.548 176.320 176.870 -0.003 0.000 1.074 169 L CA 1.756 56.599 54.840 0.005 0.000 0.760 169 L CB -1.751 40.308 42.059 -0.000 0.000 0.889 169 L HN 0.188 nan 8.230 nan 0.000 0.433 170 P HA -0.177 nan 4.420 nan 0.000 0.216 170 P C 1.443 178.744 177.300 0.001 0.000 1.150 170 P CA 2.133 65.241 63.100 0.013 0.000 0.843 170 P CB -0.034 31.680 31.700 0.022 0.000 0.787 171 E N -0.129 120.073 120.200 0.004 0.000 2.268 171 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 171 E C 1.804 178.393 176.600 -0.019 0.000 0.995 171 E CA 0.906 57.305 56.400 -0.001 0.000 0.836 171 E CB -1.500 28.206 29.700 0.009 0.000 0.763 171 E HN 0.256 nan 8.360 nan 0.000 0.491 172 L N -1.096 120.104 121.223 -0.040 0.000 2.567 172 L HA 0.272 4.612 4.340 -0.001 0.000 0.225 172 L C 2.023 178.838 176.870 -0.091 0.000 1.119 172 L CA 0.290 55.081 54.840 -0.081 0.000 0.871 172 L CB 0.134 42.108 42.059 -0.143 0.000 1.036 172 L HN 0.249 nan 8.230 nan 0.000 0.459 173 I N -1.270 119.266 120.570 -0.058 0.000 3.366 173 I HA -0.006 4.164 4.170 -0.001 0.000 0.267 173 I C 1.790 177.895 176.117 -0.021 0.000 1.149 173 I CA 0.194 61.469 61.300 -0.041 0.000 1.436 173 I CB -0.014 37.973 38.000 -0.022 0.000 1.379 173 I HN 0.023 nan 8.210 nan 0.000 0.460 174 D N 1.943 122.336 120.400 -0.011 0.000 2.120 174 D HA -0.085 4.555 4.640 -0.001 0.000 0.191 174 D C -1.126 175.171 176.300 -0.006 0.000 0.994 174 D CA 1.537 55.535 54.000 -0.003 0.000 0.838 174 D CB -2.060 38.740 40.800 0.001 0.000 0.976 174 D HN 0.305 nan 8.370 nan 0.000 0.447 187 A N 0.759 123.589 122.820 0.017 0.000 1.903 187 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 187 A C 2.273 179.875 177.584 0.030 0.000 1.191 187 A CA 3.690 55.740 52.037 0.022 0.000 0.638 187 A CB -1.404 17.602 19.000 0.009 0.000 0.823 187 A HN 0.492 nan 8.150 nan 0.000 0.451 188 A N -0.737 122.101 122.820 0.030 0.000 1.897 188 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 188 A C 2.159 179.790 177.584 0.078 0.000 1.181 188 A CA 1.888 53.947 52.037 0.036 0.000 0.620 188 A CB -0.448 18.571 19.000 0.031 0.000 0.821 188 A HN 0.569 nan 8.150 nan 0.000 0.443 189 K N -0.455 119.994 120.400 0.081 0.000 2.026 189 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 189 K C 1.859 178.514 176.600 0.092 0.000 1.048 189 K CA 1.866 58.210 56.287 0.095 0.000 0.929 189 K CB -0.331 32.205 32.500 0.059 0.000 0.713 189 K HN 0.368 nan 8.250 nan 0.000 0.439 190 I N 1.300 121.912 120.570 0.068 0.000 2.394 190 I HA -0.195 3.975 4.170 -0.001 0.000 0.251 190 I C 1.731 177.883 176.117 0.059 0.000 1.136 190 I CA 1.629 62.966 61.300 0.062 0.000 1.425 190 I CB -0.243 37.792 38.000 0.060 0.000 1.079 190 I HN 0.161 nan 8.210 nan 0.000 0.425 191 T N -0.930 113.657 114.554 0.055 0.000 2.777 191 T HA -0.225 4.125 4.350 -0.001 0.000 0.266 191 T C 1.837 176.558 174.700 0.034 0.000 1.040 191 T CA 1.865 63.983 62.100 0.030 0.000 1.141 191 T CB -0.564 68.310 68.868 0.010 0.000 0.868 191 T HN 0.570 nan 8.240 nan 0.000 0.444 192 H N 0.601 119.625 119.070 -0.075 0.000 2.352 192 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 192 H C 2.540 177.741 175.328 -0.211 0.000 1.097 192 H CA 1.300 57.245 56.048 -0.171 0.000 1.311 192 H CB 0.169 29.866 29.762 -0.108 0.000 1.377 192 H HN 0.357 nan 8.280 nan 0.000 0.504 193 Q N 0.029 119.900 119.800 0.119 0.000 2.083 193 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 193 Q C 2.504 178.588 176.000 0.141 0.000 0.969 193 Q CA 1.143 57.053 55.803 0.179 0.000 0.838 193 Q CB 0.170 28.990 28.738 0.136 0.000 0.900 193 Q HN 0.498 nan 8.270 nan 0.000 0.436 194 L N 0.048 121.310 121.223 0.066 0.000 2.131 194 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 194 L C 2.477 179.378 176.870 0.052 0.000 1.092 194 L CA 0.958 55.822 54.840 0.040 0.000 0.759 194 L CB -0.270 41.794 42.059 0.008 0.000 0.903 194 L HN 0.159 nan 8.230 nan 0.000 0.435 195 R N -0.681 119.823 120.500 0.006 0.000 2.073 195 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 195 R C 2.326 178.658 176.300 0.054 0.000 1.134 195 R CA 1.585 57.672 56.100 -0.022 0.000 0.952 195 R CB -0.338 29.885 30.300 -0.129 0.000 0.850 195 R HN 0.168 nan 8.270 nan 0.000 0.433 196 F N 0.832 120.862 119.950 0.133 0.000 2.120 196 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 196 F C 2.204 178.076 175.800 0.121 0.000 1.095 196 F CA 1.196 59.269 58.000 0.121 0.000 1.249 196 F CB -0.480 38.569 39.000 0.083 0.000 0.995 196 F HN 0.015 nan 8.300 nan 0.000 0.480 197 I N -1.176 119.561 120.570 0.278 0.000 2.202 197 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 197 I C 2.423 178.733 176.117 0.322 0.000 1.091 197 I CA 0.862 62.275 61.300 0.188 0.000 1.368 197 I CB -0.372 37.619 38.000 -0.014 0.000 1.058 197 I HN 0.043 nan 8.210 nan 0.000 0.410 198 M N 0.439 120.210 119.600 0.285 0.000 2.065 198 M HA -0.210 4.269 4.480 -0.001 0.000 0.259 198 M C 2.516 178.951 176.300 0.225 0.000 1.069 198 M CA 1.996 57.485 55.300 0.314 0.000 1.110 198 M CB -1.154 31.553 32.600 0.177 0.000 1.328 198 M HN 0.190 nan 8.290 nan 0.000 0.405 199 I N 0.123 120.818 120.570 0.207 0.000 2.145 199 I HA -0.279 3.890 4.170 -0.001 0.000 0.244 199 I C 2.548 178.845 176.117 0.300 0.000 1.075 199 I CA 1.662 63.106 61.300 0.240 0.000 1.332 199 I CB -0.991 37.184 38.000 0.292 0.000 1.033 199 I HN 0.391 nan 8.210 nan 0.000 0.410 200 G N 0.034 109.029 108.800 0.326 0.000 2.422 200 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 200 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 200 G C 1.690 176.793 174.900 0.339 0.000 1.146 200 G CA 0.822 46.128 45.100 0.344 0.000 0.769 200 G HN 0.525 nan 8.290 nan 0.000 0.547 201 G N 0.714 109.684 108.800 0.283 0.000 2.402 201 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.216 201 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.216 201 G C 1.872 176.754 174.900 -0.031 0.000 1.162 201 G CA 0.920 45.977 45.100 -0.071 0.000 0.777 201 G HN 0.285 nan 8.290 nan 0.000 0.539 202 K N 0.471 120.855 120.400 -0.026 0.000 2.002 202 K HA -0.061 4.258 4.320 -0.001 0.000 0.209 202 K C 1.704 178.285 176.600 -0.033 0.000 1.048 202 K CA 0.923 57.143 56.287 -0.111 0.000 0.930 202 K CB -0.484 31.830 32.500 -0.310 0.000 0.714 202 K HN 0.380 nan 8.250 nan 0.000 0.438 203 H N -1.176 118.005 119.070 0.185 0.000 2.567 203 H HA -0.003 4.552 4.556 -0.001 0.000 0.294 203 H C 0.144 175.545 175.328 0.121 0.000 1.050 203 H CA -0.381 55.747 56.048 0.133 0.000 1.168 203 H CB -0.448 29.371 29.762 0.095 0.000 1.422 203 H HN 0.264 nan 8.280 nan 0.000 0.562 204 W N 2.178 123.524 121.300 0.077 0.000 2.251 204 W HA 0.190 4.849 4.660 -0.001 0.000 0.327 204 W C -0.567 175.933 176.519 -0.031 0.000 1.361 204 W CA 1.148 58.490 57.345 -0.005 0.000 1.234 204 W CB 0.104 29.524 29.460 -0.066 0.000 1.212 204 W HN 0.532 nan 8.180 nan 0.000 0.557 205 H N 0.000 118.422 119.070 -1.080 0.000 2.539 205 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 205 H CA 0.000 55.548 56.048 -0.834 0.000 1.023 205 H CB 0.000 29.465 29.762 -0.495 0.000 1.292 205 H HN 0.000 nan 8.280 nan 0.000 0.496