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 3gnm_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVQFLESGAE LAKPGASVKM ScKASGYTFT TYWMHWVKQR PGQGLEWIGF DATA SEQUENCE ISPNTDYTEY NQKFRDKATL TADKSSTTAY MQLSSLTSED SAVYYcARSF DATA SEQUENCE IGYNFDFWGQ GTTLTVSSAT TTAPSVYPLV PGCSDTSGSS VTLGcLVKGY DATA SEQUENCE FPEPVTVKWN YGALSSGVRT VSSVLQSGFY SLSSLVTVPS STWPSQTVIc DATA SEQUENCE NVAHPASKTE LIKRIEPR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.416 177.584 -0.280 0.000 1.274 1 A CA 0.000 51.930 52.037 -0.179 0.000 0.836 1 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 2 V N 1.740 121.329 119.914 -0.542 0.000 2.470 2 V HA 0.424 4.532 4.120 -0.021 0.000 0.276 2 V C 0.161 175.914 176.094 -0.568 0.000 1.040 2 V CA 0.505 62.409 62.300 -0.659 0.000 1.008 2 V CB 0.207 31.279 31.823 -1.251 0.000 0.990 2 V HN 0.771 nan 8.190 nan 0.000 0.477 3 Q N 3.917 123.400 119.800 -0.529 0.000 2.416 3 Q HA 0.667 4.995 4.340 -0.021 0.000 0.281 3 Q C -1.763 173.837 176.000 -0.667 0.000 1.067 3 Q CA -0.662 54.905 55.803 -0.394 0.000 0.809 3 Q CB 3.028 31.662 28.738 -0.172 0.000 1.418 3 Q HN 0.612 nan 8.270 nan 0.000 0.411 4 F N 1.241 121.241 119.950 0.082 0.000 2.507 4 F HA 0.399 4.915 4.527 -0.019 0.000 0.328 4 F C -0.783 175.043 175.800 0.043 0.000 1.136 4 F CA -0.898 57.140 58.000 0.062 0.000 0.930 4 F CB 1.336 40.378 39.000 0.070 0.000 1.166 4 F HN 0.300 nan 8.300 nan 0.000 0.436 5 L N 4.193 125.511 121.223 0.159 0.000 2.255 5 L HA 0.488 4.815 4.340 -0.021 0.000 0.289 5 L C -0.419 176.515 176.870 0.107 0.000 1.046 5 L CA -0.051 54.850 54.840 0.103 0.000 0.816 5 L CB 0.540 42.624 42.059 0.041 0.000 1.197 5 L HN 0.581 nan 8.230 nan 0.000 0.427 6 E N 2.180 122.445 120.200 0.108 0.000 2.202 6 E HA 0.259 4.596 4.350 -0.021 0.000 0.272 6 E C 0.781 177.430 176.600 0.081 0.000 0.951 6 E CA 0.007 56.470 56.400 0.104 0.000 0.813 6 E CB 1.551 31.316 29.700 0.108 0.000 1.151 6 E HN 0.790 nan 8.360 nan 0.000 0.398 7 S N 1.670 117.423 115.700 0.088 0.000 2.428 7 S HA -0.253 4.205 4.470 -0.021 0.000 0.240 7 S C 1.430 176.049 174.600 0.031 0.000 1.036 7 S CA 1.081 59.317 58.200 0.060 0.000 1.009 7 S CB -0.381 62.859 63.200 0.067 0.000 0.803 7 S HN 0.946 nan 8.310 nan 0.000 0.486 8 G N 1.387 110.204 108.800 0.030 0.000 4.024 8 G HA2 0.144 4.092 3.960 -0.021 0.000 0.206 8 G HA3 0.144 4.092 3.960 -0.021 0.000 0.206 8 G C -0.026 174.850 174.900 -0.040 0.000 1.608 8 G CA -0.205 44.890 45.100 -0.008 0.000 1.221 8 G HN 1.650 nan 8.290 nan 0.000 0.623 9 A N 0.060 122.845 122.820 -0.058 0.000 2.455 9 A HA 0.820 5.128 4.320 -0.021 0.000 0.300 9 A C -0.865 176.686 177.584 -0.055 0.000 1.040 9 A CA 0.137 52.130 52.037 -0.073 0.000 0.697 9 A CB 1.730 20.646 19.000 -0.140 0.000 1.265 9 A HN 0.553 nan 8.150 nan 0.000 0.407 10 E N 0.360 120.540 120.200 -0.034 0.000 2.293 10 E HA 0.538 4.876 4.350 -0.021 0.000 0.270 10 E C -1.671 174.918 176.600 -0.018 0.000 0.879 10 E CA -0.715 55.673 56.400 -0.021 0.000 0.756 10 E CB 2.625 32.320 29.700 -0.009 0.000 1.208 10 E HN 0.523 nan 8.360 nan 0.000 0.428 11 L N 2.487 123.708 121.223 -0.003 0.000 2.322 11 L HA 0.821 5.149 4.340 -0.021 0.000 0.281 11 L C -1.353 175.542 176.870 0.041 0.000 1.014 11 L CA -0.299 54.557 54.840 0.026 0.000 0.815 11 L CB 1.323 43.416 42.059 0.058 0.000 1.247 11 L HN 0.630 nan 8.230 nan 0.000 0.421 12 A N 3.004 125.855 122.820 0.051 0.000 2.498 12 A HA 0.868 5.175 4.320 -0.021 0.000 0.298 12 A C -0.749 176.867 177.584 0.054 0.000 1.075 12 A CA -0.283 51.778 52.037 0.040 0.000 0.714 12 A CB 1.092 20.100 19.000 0.013 0.000 1.299 12 A HN 0.807 nan 8.150 nan 0.000 0.407 13 K N 1.693 122.117 120.400 0.040 0.000 2.270 13 K HA 0.631 4.939 4.320 -0.021 0.000 0.276 13 K C -2.799 173.817 176.600 0.027 0.000 1.023 13 K CA -1.623 54.686 56.287 0.036 0.000 0.955 13 K CB -0.700 31.814 32.500 0.024 0.000 0.975 13 K HN 0.567 nan 8.250 nan 0.000 0.471 14 P HA 0.066 nan 4.420 nan 0.000 0.261 14 P C 1.054 178.359 177.300 0.008 0.000 1.173 14 P CA 1.919 65.031 63.100 0.019 0.000 0.760 14 P CB 0.665 32.375 31.700 0.017 0.000 0.783 15 G N 1.462 110.264 108.800 0.002 0.000 2.225 15 G HA2 -0.199 3.749 3.960 -0.021 0.000 0.254 15 G HA3 -0.199 3.749 3.960 -0.021 0.000 0.254 15 G C 0.513 175.406 174.900 -0.011 0.000 0.988 15 G CA 0.171 45.267 45.100 -0.007 0.000 0.625 15 G HN 0.857 nan 8.290 nan 0.000 0.527 16 A N -0.311 122.504 122.820 -0.008 0.000 0.000 16 A HA 0.868 5.176 4.320 -0.021 0.000 0.000 16 A C 0.638 178.206 177.584 -0.026 0.000 0.000 16 A CA 0.831 52.860 52.037 -0.015 0.000 0.000 16 A CB 0.782 19.777 19.000 -0.008 0.000 0.000 16 A HN 1.035 nan 8.150 nan 0.000 0.000 17 S N -1.853 113.826 115.700 -0.036 0.000 2.568 17 S HA 0.643 5.101 4.470 -0.021 0.000 0.302 17 S C -0.988 173.577 174.600 -0.057 0.000 1.082 17 S CA -0.487 57.680 58.200 -0.054 0.000 1.009 17 S CB 1.642 64.806 63.200 -0.060 0.000 1.069 17 S HN 0.971 nan 8.310 nan 0.000 0.500 18 V N 1.881 121.746 119.914 -0.081 0.000 2.925 18 V HA 0.641 4.749 4.120 -0.021 0.000 0.311 18 V C -1.232 174.795 176.094 -0.112 0.000 1.104 18 V CA -0.734 61.517 62.300 -0.081 0.000 0.954 18 V CB 2.218 33.993 31.823 -0.079 0.000 1.022 18 V HN 0.839 nan 8.190 nan 0.000 0.427 19 K N 5.781 126.131 120.400 -0.083 0.000 2.270 19 K HA 0.826 5.134 4.320 -0.021 0.000 0.255 19 K C -0.709 175.869 176.600 -0.036 0.000 0.936 19 K CA -0.653 55.587 56.287 -0.079 0.000 0.809 19 K CB 1.645 34.116 32.500 -0.049 0.000 1.131 19 K HN 0.800 nan 8.250 nan 0.000 0.427 20 M N 0.281 119.850 119.600 -0.051 0.000 2.619 20 M HA 0.592 5.059 4.480 -0.021 0.000 0.297 20 M C -1.057 175.338 176.300 0.158 0.000 1.229 20 M CA -0.761 54.562 55.300 0.039 0.000 0.860 20 M CB 2.164 34.766 32.600 0.003 0.000 1.741 20 M HN 0.532 nan 8.290 nan 0.000 0.462 21 S N 0.539 116.371 115.700 0.220 0.000 2.599 21 S HA 0.795 5.253 4.470 -0.021 0.000 0.287 21 S C -1.199 173.511 174.600 0.183 0.000 1.105 21 S CA -0.792 57.495 58.200 0.144 0.000 0.899 21 S CB 1.942 65.158 63.200 0.026 0.000 1.100 21 S HN 1.089 nan 8.310 nan 0.000 0.482 22 c N 2.516 121.167 118.600 0.085 0.000 2.660 22 c HA 0.624 5.181 4.570 -0.021 0.000 0.336 22 c C -0.541 173.563 174.090 0.023 0.000 1.058 22 c CA -0.495 55.876 56.329 0.070 0.000 1.368 22 c CB -0.435 42.034 42.510 -0.068 0.000 1.884 22 c HN 1.066 nan 8.230 nan 0.000 0.454 23 K N 4.365 124.772 120.400 0.011 0.000 2.248 23 K HA 0.691 4.998 4.320 -0.021 0.000 0.281 23 K C 0.058 176.646 176.600 -0.020 0.000 1.054 23 K CA -0.012 56.229 56.287 -0.076 0.000 0.903 23 K CB 1.053 33.499 32.500 -0.091 0.000 1.077 23 K HN 0.851 nan 8.250 nan 0.000 0.474 24 A N 2.953 125.700 122.820 -0.122 0.000 2.306 24 A HA 0.572 4.880 4.320 -0.021 0.000 0.314 24 A C -0.705 176.697 177.584 -0.303 0.000 1.164 24 A CA -0.516 51.455 52.037 -0.112 0.000 0.822 24 A CB 0.880 19.948 19.000 0.112 0.000 1.130 24 A HN 0.824 nan 8.150 nan 0.000 0.496 25 S N 0.004 115.511 115.700 -0.323 0.000 2.651 25 S HA 0.771 5.229 4.470 -0.021 0.000 0.279 25 S C 0.393 174.856 174.600 -0.229 0.000 1.148 25 S CA -0.020 58.010 58.200 -0.282 0.000 0.837 25 S CB 1.201 64.283 63.200 -0.197 0.000 1.138 25 S HN 2.572 nan 8.310 nan 0.000 0.478 26 G N -0.075 108.633 108.800 -0.154 0.000 2.132 26 G HA2 -0.055 3.893 3.960 -0.021 0.000 0.234 26 G HA3 -0.055 3.893 3.960 -0.021 0.000 0.234 26 G C -0.328 174.651 174.900 0.132 0.000 0.989 26 G CA 0.812 45.878 45.100 -0.057 0.000 0.676 26 G HN 2.105 nan 8.290 nan 0.000 0.522 27 Y N -3.370 116.927 120.300 -0.004 0.000 2.741 27 Y HA 0.644 5.181 4.550 -0.021 0.000 0.339 27 Y C 0.020 176.014 175.900 0.157 0.000 1.226 27 Y CA -0.960 57.208 58.100 0.112 0.000 1.072 27 Y CB 0.103 38.688 38.460 0.209 0.000 1.331 27 Y HN 0.213 nan 8.280 nan 0.000 0.453 28 T N 3.466 118.168 114.554 0.247 0.000 2.771 28 T HA 0.017 4.355 4.350 -0.021 0.000 0.277 28 T C 0.597 175.403 174.700 0.177 0.000 0.919 28 T CA 0.141 62.317 62.100 0.126 0.000 1.163 28 T CB -0.347 68.567 68.868 0.078 0.000 0.876 28 T HN 0.606 nan 8.240 nan 0.000 0.545 29 F N 3.925 123.778 119.950 -0.161 0.000 2.154 29 F HA -0.180 4.336 4.527 -0.019 0.000 0.301 29 F C 2.485 178.367 175.800 0.136 0.000 1.087 29 F CA 1.911 59.855 58.000 -0.092 0.000 1.274 29 F CB -0.605 38.317 39.000 -0.130 0.000 1.009 29 F HN 0.600 nan 8.300 nan 0.000 0.485 30 T N -4.316 110.237 114.554 -0.002 0.000 3.148 30 T HA 0.002 4.339 4.350 -0.021 0.000 0.253 30 T C 1.558 176.190 174.700 -0.114 0.000 1.134 30 T CA 1.046 63.093 62.100 -0.088 0.000 1.051 30 T CB -0.548 68.316 68.868 -0.006 0.000 0.959 30 T HN 0.179 nan 8.240 nan 0.000 0.525 31 T N 0.641 115.085 114.554 -0.183 0.000 3.057 31 T HA 0.265 4.603 4.350 -0.021 0.000 0.254 31 T C -0.493 173.787 174.700 -0.699 0.000 1.094 31 T CA 0.301 62.102 62.100 -0.499 0.000 1.088 31 T CB -0.130 68.314 68.868 -0.706 0.000 0.934 31 T HN 0.561 nan 8.240 nan 0.000 0.497 32 Y N -1.033 119.303 120.300 0.060 0.000 2.545 32 Y HA 0.443 4.980 4.550 -0.021 0.000 0.348 32 Y C -0.776 175.217 175.900 0.155 0.000 1.002 32 Y CA -2.052 56.054 58.100 0.010 0.000 1.039 32 Y CB 1.183 39.678 38.460 0.057 0.000 1.271 32 Y HN 0.027 nan 8.280 nan 0.000 0.467 33 W N 3.202 124.616 121.300 0.190 0.000 2.202 33 W HA 0.339 4.987 4.660 -0.021 0.000 0.332 33 W C -0.490 176.138 176.519 0.182 0.000 1.263 33 W CA -1.304 56.095 57.345 0.091 0.000 1.223 33 W CB 0.384 29.745 29.460 -0.165 0.000 1.128 33 W HN 0.207 nan 8.180 nan 0.000 0.573 34 M N 3.729 123.543 119.600 0.356 0.000 2.205 34 M HA 0.249 4.717 4.480 -0.021 0.000 0.344 34 M C -0.183 176.219 176.300 0.169 0.000 1.085 34 M CA -0.456 54.989 55.300 0.243 0.000 1.001 34 M CB 0.694 33.418 32.600 0.206 0.000 1.626 34 M HN 0.384 nan 8.290 nan 0.000 0.442 35 H N 1.118 120.200 119.070 0.021 0.000 2.616 35 H HA 0.458 5.002 4.556 -0.021 0.000 0.353 35 H C -1.320 173.777 175.328 -0.385 0.000 1.170 35 H CA -0.394 55.693 56.048 0.065 0.000 1.212 35 H CB 1.834 31.779 29.762 0.306 0.000 1.653 35 H HN 0.620 nan 8.280 nan 0.000 0.537 36 W N 0.833 122.041 121.300 -0.154 0.000 2.736 36 W HA 0.486 5.134 4.660 -0.020 0.000 0.335 36 W C -0.900 175.474 176.519 -0.241 0.000 1.059 36 W CA -0.509 56.719 57.345 -0.195 0.000 1.226 36 W CB 1.577 30.931 29.460 -0.176 0.000 1.416 36 W HN 0.149 nan 8.180 nan 0.000 0.505 37 V N 2.574 122.558 119.914 0.117 0.000 2.709 37 V HA 0.438 4.546 4.120 -0.021 0.000 0.308 37 V C -0.459 175.756 176.094 0.201 0.000 1.062 37 V CA -1.584 60.798 62.300 0.136 0.000 0.901 37 V CB 1.789 33.713 31.823 0.169 0.000 1.003 37 V HN 0.443 nan 8.190 nan 0.000 0.425 38 K N 3.173 123.625 120.400 0.087 0.000 2.138 38 K HA 0.654 4.962 4.320 -0.021 0.000 0.263 38 K C -0.808 175.784 176.600 -0.012 0.000 0.965 38 K CA -0.555 55.660 56.287 -0.119 0.000 0.868 38 K CB 1.547 34.014 32.500 -0.055 0.000 1.083 38 K HN 0.773 nan 8.250 nan 0.000 0.443 39 Q N 4.128 123.858 119.800 -0.117 0.000 2.337 39 Q HA 0.247 4.575 4.340 -0.021 0.000 0.260 39 Q C -1.281 174.677 176.000 -0.070 0.000 0.982 39 Q CA -0.676 55.129 55.803 0.004 0.000 0.734 39 Q CB 1.247 30.075 28.738 0.149 0.000 1.272 39 Q HN 0.558 nan 8.270 nan 0.000 0.461 40 R N 3.489 123.975 120.500 -0.024 0.000 2.539 40 R HA 0.320 4.648 4.340 -0.021 0.000 0.275 40 R C -2.274 174.028 176.300 0.003 0.000 1.077 40 R CA -1.706 54.384 56.100 -0.016 0.000 1.097 40 R CB 0.365 30.676 30.300 0.019 0.000 1.018 40 R HN 0.456 nan 8.270 nan 0.000 0.483 41 P HA -0.094 nan 4.420 nan 0.000 0.260 41 P C 0.483 177.796 177.300 0.023 0.000 1.172 41 P CA 1.112 64.219 63.100 0.012 0.000 0.760 41 P CB 0.363 32.075 31.700 0.020 0.000 0.773 42 G N 1.527 110.341 108.800 0.022 0.000 2.175 42 G HA2 -0.254 3.694 3.960 -0.021 0.000 0.265 42 G HA3 -0.254 3.694 3.960 -0.021 0.000 0.265 42 G C 0.262 175.178 174.900 0.026 0.000 0.979 42 G CA 0.041 45.155 45.100 0.024 0.000 0.663 42 G HN 0.553 nan 8.290 nan 0.000 0.533 43 Q N -0.459 119.359 119.800 0.030 0.000 2.427 43 Q HA 0.636 4.964 4.340 -0.021 0.000 0.232 43 Q C 1.071 177.097 176.000 0.044 0.000 1.018 43 Q CA -0.124 55.702 55.803 0.038 0.000 0.965 43 Q CB 1.129 29.894 28.738 0.045 0.000 1.232 43 Q HN 0.342 nan 8.270 nan 0.000 0.510 44 G N -0.170 108.664 108.800 0.056 0.000 2.504 44 G HA2 0.522 4.470 3.960 -0.021 0.000 0.257 44 G HA3 0.522 4.470 3.960 -0.021 0.000 0.257 44 G C -0.665 174.290 174.900 0.092 0.000 1.451 44 G CA -0.528 44.610 45.100 0.064 0.000 1.059 44 G HN 0.318 nan 8.290 nan 0.000 0.550 45 L N -0.357 120.936 121.223 0.116 0.000 2.334 45 L HA 0.530 4.858 4.340 -0.021 0.000 0.276 45 L C -0.170 176.828 176.870 0.212 0.000 1.014 45 L CA -0.467 54.471 54.840 0.164 0.000 0.815 45 L CB 2.079 44.241 42.059 0.171 0.000 1.268 45 L HN 0.602 nan 8.230 nan 0.000 0.428 46 E N 2.049 122.389 120.200 0.235 0.000 2.241 46 E HA 0.171 4.509 4.350 -0.021 0.000 0.263 46 E C -1.706 175.078 176.600 0.307 0.000 0.882 46 E CA -0.752 55.823 56.400 0.292 0.000 0.769 46 E CB 1.417 31.306 29.700 0.314 0.000 1.185 46 E HN 0.501 nan 8.360 nan 0.000 0.415 47 W N 6.582 127.991 121.300 0.183 0.000 2.287 47 W HA 0.302 4.949 4.660 -0.021 0.000 0.313 47 W C -0.267 176.301 176.519 0.082 0.000 1.267 47 W CA -0.193 57.246 57.345 0.157 0.000 1.201 47 W CB 0.616 30.226 29.460 0.249 0.000 1.196 47 W HN 0.671 nan 8.180 nan 0.000 0.536 48 I N 4.388 124.538 120.570 -0.701 0.000 2.729 48 I HA 0.392 4.550 4.170 -0.021 0.000 0.256 48 I C 1.357 176.814 176.117 -1.099 0.000 1.115 48 I CA 0.844 61.599 61.300 -0.908 0.000 1.446 48 I CB -0.242 37.269 38.000 -0.816 0.000 1.176 48 I HN 0.605 nan 8.210 nan 0.000 0.446 49 G N 0.385 108.230 108.800 -1.591 0.000 2.313 49 G HA2 0.377 4.325 3.960 -0.021 0.000 0.296 49 G HA3 0.377 4.325 3.960 -0.021 0.000 0.296 49 G C -1.847 172.690 174.900 -0.604 0.000 1.356 49 G CA -0.557 43.774 45.100 -1.280 0.000 0.833 49 G HN 0.049 nan 8.290 nan 0.000 0.552 50 F N -1.067 118.604 119.950 -0.465 0.000 2.662 50 F HA 0.906 5.421 4.527 -0.021 0.000 0.312 50 F C -1.282 174.295 175.800 -0.373 0.000 1.113 50 F CA -1.740 56.037 58.000 -0.371 0.000 0.951 50 F CB 1.770 40.370 39.000 -0.667 0.000 1.344 50 F HN 0.669 nan 8.300 nan 0.000 0.462 51 I N 1.507 122.124 120.570 0.079 0.000 2.582 51 I HA 0.556 4.714 4.170 -0.021 0.000 0.292 51 I C -1.186 175.059 176.117 0.214 0.000 1.066 51 I CA -0.521 60.790 61.300 0.019 0.000 1.053 51 I CB 2.132 40.158 38.000 0.044 0.000 1.241 51 I HN 0.811 nan 8.210 nan 0.000 0.421 52 S N 7.703 123.526 115.700 0.205 0.000 2.399 52 S HA 0.444 4.902 4.470 -0.021 0.000 0.301 52 S C -1.867 172.819 174.600 0.144 0.000 1.093 52 S CA -1.547 56.817 58.200 0.273 0.000 1.077 52 S CB 1.013 64.414 63.200 0.335 0.000 0.980 52 S HN 0.498 nan 8.310 nan 0.000 0.494 53 P HA -0.109 nan 4.420 nan 0.000 0.218 53 P C 1.249 178.570 177.300 0.036 0.000 1.148 53 P CA 0.906 63.987 63.100 -0.031 0.000 0.822 53 P CB 0.050 31.506 31.700 -0.406 0.000 0.784 54 N N -1.152 117.568 118.700 0.034 0.000 2.309 54 N HA -0.093 4.634 4.740 -0.021 0.000 0.182 54 N C 0.945 176.497 175.510 0.070 0.000 1.018 54 N CA 1.711 54.789 53.050 0.048 0.000 0.876 54 N CB 0.217 38.721 38.487 0.029 0.000 0.972 54 N HN 0.221 nan 8.380 nan 0.000 0.434 55 T N -4.717 109.895 114.554 0.097 0.000 2.986 55 T HA 0.182 4.520 4.350 -0.021 0.000 0.264 55 T C 0.161 174.930 174.700 0.116 0.000 0.964 55 T CA -0.114 62.048 62.100 0.103 0.000 0.895 55 T CB 0.592 69.531 68.868 0.119 0.000 1.163 55 T HN -0.063 nan 8.240 nan 0.000 0.517 56 D N 0.063 120.533 120.400 0.116 0.000 3.076 56 D HA -0.179 4.449 4.640 -0.021 0.000 0.218 56 D C -0.361 175.985 176.300 0.076 0.000 1.156 56 D CA 0.599 54.654 54.000 0.092 0.000 0.921 56 D CB -2.051 38.792 40.800 0.072 0.000 1.113 56 D HN 0.723 nan 8.370 nan 0.000 0.418 57 Y N 1.282 121.571 120.300 -0.018 0.000 2.717 57 Y HA 0.254 4.792 4.550 -0.021 0.000 0.330 57 Y C 0.868 176.646 175.900 -0.204 0.000 1.217 57 Y CA 0.918 58.972 58.100 -0.076 0.000 1.506 57 Y CB 0.493 38.929 38.460 -0.039 0.000 1.268 57 Y HN 0.061 nan 8.280 nan 0.000 0.561 58 T N 3.233 117.304 114.554 -0.805 0.000 2.876 58 T HA 0.529 4.867 4.350 -0.021 0.000 0.289 58 T C -1.097 172.893 174.700 -1.183 0.000 1.014 58 T CA -1.064 60.499 62.100 -0.896 0.000 0.986 58 T CB 1.906 70.402 68.868 -0.620 0.000 1.021 58 T HN 0.724 nan 8.240 nan 0.000 0.458 59 E N 1.185 120.567 120.200 -1.363 0.000 2.248 59 E HA 0.549 4.887 4.350 -0.021 0.000 0.267 59 E C -1.693 174.430 176.600 -0.795 0.000 0.877 59 E CA -0.812 55.028 56.400 -0.934 0.000 0.759 59 E CB 1.539 30.700 29.700 -0.899 0.000 1.182 59 E HN 0.693 nan 8.360 nan 0.000 0.418 60 Y N 1.511 121.678 120.300 -0.222 0.000 2.509 60 Y HA 0.292 4.829 4.550 -0.020 0.000 0.341 60 Y C 0.405 176.336 175.900 0.051 0.000 1.038 60 Y CA -1.113 56.880 58.100 -0.179 0.000 1.089 60 Y CB 1.265 39.645 38.460 -0.133 0.000 1.241 60 Y HN 0.446 nan 8.280 nan 0.000 0.468 61 N N 1.950 120.775 118.700 0.208 0.000 2.475 61 N HA -0.043 4.685 4.740 -0.021 0.000 0.267 61 N C 0.675 176.393 175.510 0.347 0.000 1.169 61 N CA 0.244 53.556 53.050 0.436 0.000 0.947 61 N CB 1.018 39.816 38.487 0.519 0.000 1.061 61 N HN 0.644 nan 8.380 nan 0.000 0.466 62 Q N 3.313 123.264 119.800 0.252 0.000 2.297 62 Q HA -0.111 4.217 4.340 -0.021 0.000 0.208 62 Q C 0.995 177.035 176.000 0.068 0.000 0.981 62 Q CA 1.157 57.039 55.803 0.132 0.000 0.876 62 Q CB -0.014 28.780 28.738 0.093 0.000 0.921 62 Q HN 0.664 nan 8.270 nan 0.000 0.446 63 K N -0.628 119.817 120.400 0.075 0.000 2.211 63 K HA -0.107 4.201 4.320 -0.021 0.000 0.204 63 K C 0.969 177.354 176.600 -0.357 0.000 1.047 63 K CA 0.878 57.075 56.287 -0.150 0.000 0.935 63 K CB -0.025 32.339 32.500 -0.226 0.000 0.728 63 K HN 0.166 nan 8.250 nan 0.000 0.452 64 F N -0.061 119.893 119.950 0.007 0.000 2.653 64 F HA 0.231 4.746 4.527 -0.020 0.000 0.304 64 F C 1.828 177.540 175.800 -0.146 0.000 1.092 64 F CA -0.539 57.439 58.000 -0.037 0.000 1.279 64 F CB 0.118 39.119 39.000 0.001 0.000 1.044 64 F HN -0.124 nan 8.300 nan 0.000 0.564 65 R N 1.050 121.521 120.500 -0.048 0.000 2.162 65 R HA -0.230 4.098 4.340 -0.021 0.000 0.245 65 R C 0.852 177.001 176.300 -0.252 0.000 1.129 65 R CA 2.541 58.520 56.100 -0.202 0.000 0.940 65 R CB -0.278 29.945 30.300 -0.127 0.000 0.875 65 R HN 0.213 nan 8.270 nan 0.000 0.437 66 D N -1.038 119.267 120.400 -0.159 0.000 2.369 66 D HA -0.023 4.605 4.640 -0.021 0.000 0.211 66 D C 1.197 177.430 176.300 -0.111 0.000 1.077 66 D CA 0.236 54.149 54.000 -0.146 0.000 0.842 66 D CB 0.560 41.293 40.800 -0.112 0.000 0.947 66 D HN 0.118 nan 8.370 nan 0.000 0.509 67 K N 1.386 121.742 120.400 -0.073 0.000 2.128 67 K HA 0.124 4.431 4.320 -0.021 0.000 0.202 67 K C 0.301 176.888 176.600 -0.022 0.000 1.050 67 K CA 0.466 56.745 56.287 -0.014 0.000 0.966 67 K CB 0.320 32.859 32.500 0.065 0.000 0.759 67 K HN -0.029 nan 8.250 nan 0.000 0.454 68 A N -0.113 122.693 122.820 -0.024 0.000 2.350 68 A HA 0.660 4.967 4.320 -0.021 0.000 0.324 68 A C -1.098 176.425 177.584 -0.102 0.000 1.118 68 A CA -0.600 51.395 52.037 -0.070 0.000 0.783 68 A CB 1.455 20.439 19.000 -0.026 0.000 1.236 68 A HN 0.176 nan 8.150 nan 0.000 0.457 69 T N 2.767 117.265 114.554 -0.092 0.000 2.881 69 T HA 0.505 4.843 4.350 -0.021 0.000 0.291 69 T C -0.646 174.031 174.700 -0.039 0.000 0.990 69 T CA -0.216 61.872 62.100 -0.020 0.000 0.976 69 T CB 0.633 69.455 68.868 -0.076 0.000 0.970 69 T HN 0.474 nan 8.240 nan 0.000 0.438 70 L N 4.023 125.275 121.223 0.049 0.000 2.295 70 L HA 0.717 5.044 4.340 -0.021 0.000 0.285 70 L C 0.698 177.587 176.870 0.032 0.000 1.035 70 L CA -0.684 54.122 54.840 -0.057 0.000 0.806 70 L CB 1.394 43.367 42.059 -0.143 0.000 1.214 70 L HN 0.780 nan 8.230 nan 0.000 0.426 71 T N -0.165 114.457 114.554 0.114 0.000 2.838 71 T HA 0.926 5.264 4.350 -0.021 0.000 0.292 71 T C -0.690 174.207 174.700 0.327 0.000 1.113 71 T CA -0.844 61.361 62.100 0.174 0.000 1.008 71 T CB 2.508 71.449 68.868 0.122 0.000 1.259 71 T HN 0.731 nan 8.240 nan 0.000 0.520 72 A N 0.089 123.116 122.820 0.344 0.000 2.606 72 A HA 0.751 5.059 4.320 -0.021 0.000 0.293 72 A C -1.970 175.865 177.584 0.418 0.000 1.082 72 A CA -0.789 51.511 52.037 0.438 0.000 0.685 72 A CB 1.810 21.043 19.000 0.388 0.000 1.284 72 A HN 0.952 nan 8.150 nan 0.000 0.408 73 D N 0.220 120.892 120.400 0.454 0.000 2.473 73 D HA 0.436 5.063 4.640 -0.021 0.000 0.253 73 D C 0.724 177.201 176.300 0.295 0.000 1.233 73 D CA -0.417 53.784 54.000 0.336 0.000 0.908 73 D CB 1.073 42.079 40.800 0.343 0.000 1.170 73 D HN 0.440 nan 8.370 nan 0.000 0.558 74 K N 0.820 121.401 120.400 0.301 0.000 2.009 74 K HA -0.164 4.144 4.320 -0.021 0.000 0.210 74 K C 2.018 178.705 176.600 0.146 0.000 1.049 74 K CA 1.687 58.155 56.287 0.302 0.000 0.929 74 K CB -0.100 32.527 32.500 0.212 0.000 0.714 74 K HN 0.501 nan 8.250 nan 0.000 0.440 75 S N 0.693 116.450 115.700 0.095 0.000 2.399 75 S HA -0.132 4.325 4.470 -0.021 0.000 0.231 75 S C 1.880 176.476 174.600 -0.006 0.000 1.022 75 S CA 1.627 59.853 58.200 0.043 0.000 0.983 75 S CB -0.288 62.937 63.200 0.043 0.000 0.803 75 S HN 0.299 nan 8.310 nan 0.000 0.480 76 S N 0.745 116.434 115.700 -0.019 0.000 2.572 76 S HA 0.178 4.635 4.470 -0.021 0.000 0.228 76 S C 0.774 175.237 174.600 -0.230 0.000 0.963 76 S CA 0.467 58.622 58.200 -0.076 0.000 0.939 76 S CB -0.888 62.308 63.200 -0.008 0.000 0.804 76 S HN 1.248 nan 8.310 nan 0.000 0.480 77 T N -0.628 113.700 114.554 -0.376 0.000 3.558 77 T HA -0.191 4.147 4.350 -0.021 0.000 0.391 77 T C -0.053 173.929 174.700 -1.197 0.000 0.766 77 T CA 1.188 62.631 62.100 -1.095 0.000 1.951 77 T CB -2.845 65.498 68.868 -0.876 0.000 1.743 77 T HN 0.478 nan 8.240 nan 0.000 0.688 78 T N 1.578 115.734 114.554 -0.663 0.000 2.824 78 T HA 0.742 5.079 4.350 -0.021 0.000 0.282 78 T C 0.278 174.864 174.700 -0.191 0.000 0.993 78 T CA -0.084 61.764 62.100 -0.420 0.000 0.967 78 T CB 1.746 70.395 68.868 -0.365 0.000 0.960 78 T HN 0.907 nan 8.240 nan 0.000 0.441 79 A N 3.012 125.818 122.820 -0.024 0.000 2.303 79 A HA 0.824 5.132 4.320 -0.021 0.000 0.317 79 A C -1.421 176.166 177.584 0.004 0.000 1.149 79 A CA -0.551 51.617 52.037 0.220 0.000 0.822 79 A CB 0.485 19.769 19.000 0.473 0.000 1.131 79 A HN 0.824 nan 8.150 nan 0.000 0.493 80 Y N 0.085 120.597 120.300 0.354 0.000 2.462 80 Y HA 0.641 5.179 4.550 -0.020 0.000 0.346 80 Y C -0.014 175.753 175.900 -0.222 0.000 0.976 80 Y CA -0.562 57.609 58.100 0.119 0.000 1.044 80 Y CB 2.319 40.800 38.460 0.034 0.000 1.230 80 Y HN 0.725 nan 8.280 nan 0.000 0.455 81 M N 3.441 122.769 119.600 -0.453 0.000 2.326 81 M HA 0.408 4.876 4.480 -0.021 0.000 0.306 81 M C -1.514 174.528 176.300 -0.431 0.000 1.054 81 M CA -0.543 54.307 55.300 -0.751 0.000 0.922 81 M CB 1.927 33.551 32.600 -1.627 0.000 1.632 81 M HN 0.820 nan 8.290 nan 0.000 0.436 82 Q N 4.742 124.361 119.800 -0.303 0.000 2.282 82 Q HA 0.677 5.004 4.340 -0.021 0.000 0.260 82 Q C -2.120 173.738 176.000 -0.238 0.000 0.964 82 Q CA -0.709 54.958 55.803 -0.227 0.000 0.880 82 Q CB 1.633 30.280 28.738 -0.152 0.000 1.286 82 Q HN 0.847 nan 8.270 nan 0.000 0.445 83 L N 2.873 123.962 121.223 -0.223 0.000 2.341 83 L HA 0.560 4.888 4.340 -0.021 0.000 0.278 83 L C -0.408 176.392 176.870 -0.116 0.000 1.005 83 L CA -0.658 54.074 54.840 -0.180 0.000 0.818 83 L CB 2.066 43.983 42.059 -0.237 0.000 1.259 83 L HN 0.804 nan 8.230 nan 0.000 0.418 84 S N -0.005 115.645 115.700 -0.083 0.000 2.689 84 S HA 0.564 5.021 4.470 -0.021 0.000 0.306 84 S C 0.037 174.610 174.600 -0.046 0.000 1.104 84 S CA -0.670 57.491 58.200 -0.066 0.000 0.973 84 S CB 1.759 64.916 63.200 -0.071 0.000 1.121 84 S HN 0.574 nan 8.310 nan 0.000 0.523 85 S N 0.216 115.892 115.700 -0.038 0.000 3.524 85 S HA -0.126 4.332 4.470 -0.021 0.000 0.377 85 S C 0.031 174.621 174.600 -0.016 0.000 0.949 85 S CA 0.198 58.382 58.200 -0.028 0.000 1.264 85 S CB -1.945 61.236 63.200 -0.032 0.000 0.918 85 S HN 0.634 nan 8.310 nan 0.000 0.517 86 L N 1.669 122.886 121.223 -0.010 0.000 2.416 86 L HA 0.386 4.714 4.340 -0.021 0.000 0.272 86 L C 1.179 178.059 176.870 0.017 0.000 1.161 86 L CA 0.240 55.084 54.840 0.007 0.000 0.845 86 L CB 0.652 42.715 42.059 0.007 0.000 1.119 86 L HN 0.581 nan 8.230 nan 0.000 0.464 87 T N -2.477 112.095 114.554 0.031 0.000 2.888 87 T HA 0.239 4.577 4.350 -0.021 0.000 0.288 87 T C 0.980 175.712 174.700 0.052 0.000 1.063 87 T CA -0.145 61.974 62.100 0.033 0.000 1.010 87 T CB 1.548 70.429 68.868 0.021 0.000 1.214 87 T HN 0.560 nan 8.240 nan 0.000 0.533 88 S N -0.017 115.713 115.700 0.050 0.000 2.419 88 S HA -0.157 4.300 4.470 -0.021 0.000 0.235 88 S C 1.473 176.115 174.600 0.070 0.000 1.019 88 S CA 0.963 59.201 58.200 0.064 0.000 0.982 88 S CB -0.757 62.476 63.200 0.055 0.000 0.789 88 S HN 0.722 nan 8.310 nan 0.000 0.490 89 E N 1.574 121.810 120.200 0.061 0.000 2.265 89 E HA -0.120 4.218 4.350 -0.021 0.000 0.196 89 E C 1.011 177.675 176.600 0.106 0.000 0.996 89 E CA 1.022 57.462 56.400 0.066 0.000 0.832 89 E CB -0.337 29.388 29.700 0.042 0.000 0.756 89 E HN 0.695 nan 8.360 nan 0.000 0.491 90 D N 0.439 120.916 120.400 0.129 0.000 2.347 90 D HA -0.003 4.625 4.640 -0.021 0.000 0.213 90 D C 0.152 176.603 176.300 0.252 0.000 0.985 90 D CA 0.193 54.325 54.000 0.219 0.000 0.879 90 D CB 0.147 41.050 40.800 0.171 0.000 0.919 90 D HN -0.113 nan 8.370 nan 0.000 0.526 91 S N 0.788 116.581 115.700 0.155 0.000 2.509 91 S HA 0.421 4.878 4.470 -0.021 0.000 0.287 91 S C 0.314 174.958 174.600 0.073 0.000 1.248 91 S CA -0.261 58.015 58.200 0.126 0.000 1.089 91 S CB 0.888 64.143 63.200 0.092 0.000 0.900 91 S HN 0.352 nan 8.310 nan 0.000 0.496 92 A N 3.188 126.026 122.820 0.030 0.000 2.515 92 A HA 0.597 4.904 4.320 -0.021 0.000 0.292 92 A C -1.225 176.217 177.584 -0.238 0.000 1.065 92 A CA -0.772 51.163 52.037 -0.171 0.000 0.641 92 A CB 0.602 19.341 19.000 -0.435 0.000 1.306 92 A HN 0.509 nan 8.150 nan 0.000 0.441 93 V N 0.910 120.631 119.914 -0.323 0.000 2.465 93 V HA 0.444 4.552 4.120 -0.021 0.000 0.279 93 V C -1.142 174.601 176.094 -0.586 0.000 1.045 93 V CA 0.013 62.092 62.300 -0.368 0.000 0.938 93 V CB 0.613 32.215 31.823 -0.369 0.000 0.986 93 V HN 0.646 nan 8.190 nan 0.000 0.467 94 Y N 4.138 124.328 120.300 -0.184 0.000 2.334 94 Y HA 0.553 5.090 4.550 -0.021 0.000 0.336 94 Y C -0.299 175.555 175.900 -0.075 0.000 0.960 94 Y CA -0.555 57.534 58.100 -0.019 0.000 1.164 94 Y CB 1.056 39.589 38.460 0.121 0.000 1.155 94 Y HN 0.525 nan 8.280 nan 0.000 0.478 95 Y N 2.233 122.673 120.300 0.234 0.000 2.361 95 Y HA 0.496 5.033 4.550 -0.022 0.000 0.332 95 Y C 0.488 176.237 175.900 -0.252 0.000 1.101 95 Y CA -1.087 57.058 58.100 0.074 0.000 1.137 95 Y CB 1.117 39.722 38.460 0.242 0.000 1.207 95 Y HN 0.694 nan 8.280 nan 0.000 0.463 96 c N 0.887 119.185 118.600 -0.504 0.000 2.358 96 c HA 1.011 5.569 4.570 -0.021 0.000 0.354 96 c C -0.099 173.420 174.090 -0.951 0.000 1.183 96 c CA -0.803 54.857 56.329 -1.115 0.000 2.150 96 c CB 0.379 41.958 42.510 -1.552 0.000 2.361 96 c HN 1.003 nan 8.230 nan 0.000 0.535 97 A N 2.000 124.204 122.820 -1.027 0.000 2.566 97 A HA 0.798 5.106 4.320 -0.021 0.000 0.297 97 A C -0.480 176.772 177.584 -0.553 0.000 1.059 97 A CA -0.800 50.606 52.037 -1.053 0.000 0.691 97 A CB 0.995 19.004 19.000 -1.652 0.000 1.282 97 A HN 1.223 nan 8.150 nan 0.000 0.401 98 R N 0.569 120.904 120.500 -0.275 0.000 2.528 98 R HA 0.722 5.050 4.340 -0.021 0.000 0.271 98 R C -0.167 176.243 176.300 0.183 0.000 1.056 98 R CA 0.351 56.527 56.100 0.125 0.000 1.117 98 R CB 1.013 31.447 30.300 0.222 0.000 1.085 98 R HN 0.901 nan 8.270 nan 0.000 0.530 99 S N 1.955 117.810 115.700 0.258 0.000 2.472 99 S HA 0.413 4.871 4.470 -0.021 0.000 0.303 99 S C -0.611 173.941 174.600 -0.080 0.000 1.099 99 S CA -0.876 57.358 58.200 0.057 0.000 1.077 99 S CB 1.052 64.288 63.200 0.060 0.000 1.031 99 S HN 0.557 nan 8.310 nan 0.000 0.487 100 F N 2.313 122.028 119.950 -0.392 0.000 2.433 100 F HA 0.625 5.140 4.527 -0.020 0.000 0.288 100 F C 0.095 175.599 175.800 -0.495 0.000 0.996 100 F CA -1.697 55.934 58.000 -0.615 0.000 1.104 100 F CB 0.540 39.172 39.000 -0.613 0.000 1.946 100 F HN 0.696 nan 8.300 nan 0.000 0.583 101 I N 0.901 120.959 120.570 -0.854 0.000 2.406 101 I HA 0.448 4.606 4.170 -0.021 0.000 0.290 101 I C 0.399 176.169 176.117 -0.578 0.000 0.999 101 I CA 0.478 61.382 61.300 -0.660 0.000 1.124 101 I CB 1.018 38.636 38.000 -0.636 0.000 1.289 101 I HN 0.838 nan 8.210 nan 0.000 0.441 102 G N 6.083 114.661 108.800 -0.370 0.000 2.550 102 G HA2 -0.334 3.614 3.960 -0.021 0.000 0.233 102 G HA3 -0.334 3.614 3.960 -0.021 0.000 0.233 102 G C -0.256 174.569 174.900 -0.124 0.000 1.170 102 G CA 0.750 45.720 45.100 -0.217 0.000 0.693 102 G HN 1.039 nan 8.290 nan 0.000 0.512 103 Y N -0.436 119.812 120.300 -0.087 0.000 2.605 103 Y HA 0.821 5.358 4.550 -0.021 0.000 0.343 103 Y C 0.469 176.250 175.900 -0.198 0.000 1.036 103 Y CA -1.120 56.903 58.100 -0.128 0.000 1.065 103 Y CB 0.346 38.759 38.460 -0.079 0.000 1.288 103 Y HN -0.006 nan 8.280 nan 0.000 0.481 104 N N 0.239 118.879 118.700 -0.100 0.000 2.218 104 N HA 0.104 4.832 4.740 -0.021 0.000 0.231 104 N C -0.462 174.919 175.510 -0.215 0.000 1.036 104 N CA 0.544 53.291 53.050 -0.505 0.000 1.139 104 N CB -0.067 37.663 38.487 -1.261 0.000 1.456 104 N HN 0.481 nan 8.380 nan 0.000 0.608 105 F N 2.748 122.661 119.950 -0.061 0.000 2.660 105 F HA 0.153 4.667 4.527 -0.021 0.000 0.342 105 F C 0.978 176.775 175.800 -0.004 0.000 1.195 105 F CA -1.150 56.738 58.000 -0.187 0.000 1.300 105 F CB -0.614 38.200 39.000 -0.311 0.000 1.616 105 F HN 0.178 nan 8.300 nan 0.000 0.592 106 D N -0.106 120.357 120.400 0.104 0.000 2.218 106 D HA -0.185 4.443 4.640 -0.021 0.000 0.204 106 D C 0.076 176.118 176.300 -0.429 0.000 0.976 106 D CA 1.203 55.086 54.000 -0.195 0.000 0.853 106 D CB -0.256 40.433 40.800 -0.185 0.000 0.939 106 D HN 0.216 nan 8.370 nan 0.000 0.481 107 F N -1.416 118.653 119.950 0.198 0.000 2.574 107 F HA 0.444 4.959 4.527 -0.020 0.000 0.313 107 F C -0.992 174.994 175.800 0.310 0.000 1.130 107 F CA -1.201 57.004 58.000 0.342 0.000 0.936 107 F CB 1.541 40.736 39.000 0.324 0.000 1.219 107 F HN -0.276 nan 8.300 nan 0.000 0.445 108 W N 1.420 122.870 121.300 0.250 0.000 2.761 108 W HA 0.693 5.339 4.660 -0.022 0.000 0.340 108 W C 0.412 177.019 176.519 0.147 0.000 1.072 108 W CA -1.023 56.306 57.345 -0.027 0.000 1.215 108 W CB 1.668 31.050 29.460 -0.130 0.000 1.420 108 W HN 0.684 nan 8.180 nan 0.000 0.519 109 G N 0.499 109.422 108.800 0.205 0.000 2.611 109 G HA2 0.093 4.041 3.960 -0.021 0.000 0.273 109 G HA3 0.093 4.041 3.960 -0.021 0.000 0.273 109 G C 0.261 175.398 174.900 0.395 0.000 1.305 109 G CA -0.334 44.965 45.100 0.331 0.000 1.010 109 G HN 0.617 nan 8.290 nan 0.000 0.509 110 Q N -0.618 119.360 119.800 0.296 0.000 2.432 110 Q HA 0.275 4.602 4.340 -0.021 0.000 0.205 110 Q C 1.065 177.197 176.000 0.220 0.000 0.945 110 Q CA 0.554 56.512 55.803 0.259 0.000 0.924 110 Q CB 0.352 29.181 28.738 0.151 0.000 1.016 110 Q HN 0.993 nan 8.270 nan 0.000 0.503 111 G N 0.857 109.724 108.800 0.112 0.000 2.907 111 G HA2 -0.158 3.790 3.960 -0.021 0.000 0.686 111 G HA3 -0.158 3.790 3.960 -0.021 0.000 0.686 111 G C -0.603 174.233 174.900 -0.105 0.000 1.115 111 G CA -0.765 44.178 45.100 -0.262 0.000 0.760 111 G HN 0.008 nan 8.290 nan 0.000 0.620 112 T N 2.568 117.095 114.554 -0.045 0.000 2.749 112 T HA 0.593 4.931 4.350 -0.021 0.000 0.287 112 T C 0.645 175.356 174.700 0.019 0.000 0.970 112 T CA 0.009 62.125 62.100 0.028 0.000 0.980 112 T CB 1.206 70.145 68.868 0.118 0.000 0.924 112 T HN 0.737 nan 8.240 nan 0.000 0.456 113 T N 4.692 119.233 114.554 -0.022 0.000 2.737 113 T HA 0.342 4.680 4.350 -0.021 0.000 0.296 113 T C -0.138 174.573 174.700 0.018 0.000 0.922 113 T CA -0.497 61.587 62.100 -0.026 0.000 1.079 113 T CB 0.048 68.872 68.868 -0.072 0.000 0.892 113 T HN 0.314 nan 8.240 nan 0.000 0.514 114 L N 4.410 125.691 121.223 0.096 0.000 2.296 114 L HA 0.598 4.926 4.340 -0.021 0.000 0.286 114 L C -0.232 176.677 176.870 0.066 0.000 1.023 114 L CA 0.052 54.953 54.840 0.102 0.000 0.812 114 L CB 1.495 43.676 42.059 0.204 0.000 1.223 114 L HN 0.496 nan 8.230 nan 0.000 0.421 115 T N 4.604 119.168 114.554 0.017 0.000 2.792 115 T HA 0.540 4.878 4.350 -0.021 0.000 0.280 115 T C -0.677 174.064 174.700 0.069 0.000 0.990 115 T CA -0.405 61.708 62.100 0.021 0.000 0.960 115 T CB 1.480 70.291 68.868 -0.094 0.000 0.939 115 T HN 0.366 nan 8.240 nan 0.000 0.439 116 V N 3.370 123.343 119.914 0.098 0.000 2.333 116 V HA 0.745 4.852 4.120 -0.021 0.000 0.274 116 V C 0.147 176.319 176.094 0.130 0.000 1.028 116 V CA -0.286 62.073 62.300 0.098 0.000 0.851 116 V CB 0.859 32.729 31.823 0.078 0.000 1.000 116 V HN 0.955 nan 8.190 nan 0.000 0.456 117 S N 2.978 118.764 115.700 0.143 0.000 2.567 117 S HA 0.341 4.799 4.470 -0.021 0.000 0.270 117 S C 0.658 175.320 174.600 0.103 0.000 1.152 117 S CA -0.122 58.168 58.200 0.151 0.000 0.835 117 S CB 2.188 65.585 63.200 0.328 0.000 1.115 117 S HN 0.500 nan 8.310 nan 0.000 0.459 118 S N 1.321 117.043 115.700 0.037 0.000 2.489 118 S HA 0.293 4.751 4.470 -0.021 0.000 0.228 118 S C 1.000 175.597 174.600 -0.006 0.000 0.995 118 S CA 0.620 58.826 58.200 0.011 0.000 0.934 118 S CB -0.350 62.838 63.200 -0.019 0.000 0.771 118 S HN 0.959 nan 8.310 nan 0.000 0.522 119 A N 2.116 124.901 122.820 -0.058 0.000 2.366 119 A HA 0.482 4.790 4.320 -0.021 0.000 0.249 119 A C 0.750 178.365 177.584 0.052 0.000 1.084 119 A CA -0.282 51.661 52.037 -0.156 0.000 0.794 119 A CB 0.072 18.702 19.000 -0.617 0.000 1.034 119 A HN 0.376 nan 8.150 nan 0.000 0.491 120 T N -1.209 113.387 114.554 0.070 0.000 2.944 120 T HA 0.565 4.903 4.350 -0.021 0.000 0.284 120 T C 0.175 175.057 174.700 0.303 0.000 1.010 120 T CA -0.439 61.762 62.100 0.169 0.000 1.025 120 T CB 0.796 69.737 68.868 0.121 0.000 1.079 120 T HN 0.545 nan 8.240 nan 0.000 0.516 121 T N 2.783 117.510 114.554 0.289 0.000 2.902 121 T HA 0.346 4.683 4.350 -0.021 0.000 0.301 121 T C -0.062 174.840 174.700 0.336 0.000 1.012 121 T CA 0.076 62.379 62.100 0.338 0.000 1.151 121 T CB 0.017 69.027 68.868 0.237 0.000 0.946 121 T HN 0.751 nan 8.240 nan 0.000 0.542 122 T N 2.947 117.749 114.554 0.413 0.000 2.890 122 T HA 0.590 4.928 4.350 -0.021 0.000 0.295 122 T C 0.236 175.057 174.700 0.202 0.000 0.993 122 T CA -0.710 61.583 62.100 0.322 0.000 0.979 122 T CB 1.305 70.436 68.868 0.438 0.000 0.967 122 T HN 0.769 nan 8.240 nan 0.000 0.441 123 A N 5.327 128.220 122.820 0.122 0.000 2.466 123 A HA 0.577 4.885 4.320 -0.021 0.000 0.238 123 A C -2.089 175.455 177.584 -0.067 0.000 1.074 123 A CA -1.059 50.975 52.037 -0.004 0.000 0.774 123 A CB -0.308 18.728 19.000 0.061 0.000 1.015 123 A HN 0.528 nan 8.150 nan 0.000 0.498 124 P HA 0.222 nan 4.420 nan 0.000 0.278 124 P C -0.410 176.812 177.300 -0.131 0.000 1.238 124 P CA -0.221 62.829 63.100 -0.084 0.000 0.794 124 P CB 0.957 32.552 31.700 -0.175 0.000 0.955 125 S N 0.643 116.245 115.700 -0.163 0.000 2.580 125 S HA 0.337 4.795 4.470 -0.021 0.000 0.274 125 S C 0.093 174.354 174.600 -0.564 0.000 1.329 125 S CA -0.413 57.571 58.200 -0.361 0.000 1.036 125 S CB 0.406 63.373 63.200 -0.387 0.000 0.919 125 S HN 0.249 nan 8.310 nan 0.000 0.515 126 V N 3.472 122.985 119.914 -0.668 0.000 2.525 126 V HA 0.439 4.547 4.120 -0.021 0.000 0.299 126 V C -1.539 174.228 176.094 -0.546 0.000 1.034 126 V CA -0.701 61.282 62.300 -0.529 0.000 0.863 126 V CB 0.954 32.611 31.823 -0.278 0.000 0.999 126 V HN 0.799 nan 8.190 nan 0.000 0.423 127 Y N 5.425 125.729 120.300 0.007 0.000 2.468 127 Y HA 0.654 5.192 4.550 -0.019 0.000 0.342 127 Y C -2.311 173.608 175.900 0.032 0.000 1.021 127 Y CA -3.344 54.767 58.100 0.019 0.000 1.079 127 Y CB 1.689 40.163 38.460 0.022 0.000 1.226 127 Y HN 0.399 nan 8.280 nan 0.000 0.460 128 P HA 0.220 nan 4.420 nan 0.000 0.275 128 P C -0.934 176.448 177.300 0.135 0.000 1.228 128 P CA -0.170 63.021 63.100 0.151 0.000 0.786 128 P CB 1.268 33.056 31.700 0.146 0.000 0.927 129 L N 3.435 124.719 121.223 0.103 0.000 2.277 129 L HA 0.460 4.787 4.340 -0.021 0.000 0.284 129 L C 0.178 177.044 176.870 -0.007 0.000 1.028 129 L CA -0.778 54.096 54.840 0.057 0.000 0.835 129 L CB 1.291 43.384 42.059 0.057 0.000 1.215 129 L HN 0.226 nan 8.230 nan 0.000 0.425 130 V N 1.605 121.527 119.914 0.013 0.000 2.925 130 V HA 0.680 4.787 4.120 -0.021 0.000 0.311 130 V C -2.464 173.652 176.094 0.037 0.000 1.104 130 V CA -2.003 60.293 62.300 -0.007 0.000 0.954 130 V CB 1.582 33.482 31.823 0.129 0.000 1.022 130 V HN 0.480 nan 8.190 nan 0.000 0.427 131 P HA 0.194 nan 4.420 nan 0.000 0.266 131 P C 0.590 177.941 177.300 0.084 0.000 1.195 131 P CA 0.618 63.753 63.100 0.059 0.000 0.768 131 P CB 0.449 32.199 31.700 0.083 0.000 0.838 132 G N 1.018 109.851 108.800 0.056 0.000 2.647 132 G HA2 -0.020 3.927 3.960 -0.021 0.000 0.234 132 G HA3 -0.020 3.927 3.960 -0.021 0.000 0.234 132 G C 1.505 176.442 174.900 0.061 0.000 1.252 132 G CA -0.169 44.962 45.100 0.051 0.000 0.846 132 G HN 0.820 nan 8.290 nan 0.000 0.589 133 C N -0.303 119.028 119.300 0.051 0.000 2.413 133 C HA 0.101 4.549 4.460 -0.021 0.000 0.277 133 C C 2.974 177.988 174.990 0.039 0.000 1.265 133 C CA 1.607 60.653 59.018 0.047 0.000 1.752 133 C CB -1.250 26.510 27.740 0.033 0.000 1.998 133 C HN 0.855 nan 8.230 nan 0.000 0.489 134 S N 0.532 116.251 115.700 0.032 0.000 2.593 134 S HA 0.208 4.665 4.470 -0.021 0.000 0.217 134 S C 0.420 175.038 174.600 0.030 0.000 0.966 134 S CA 0.456 58.672 58.200 0.027 0.000 0.914 134 S CB -0.620 62.592 63.200 0.019 0.000 0.776 134 S HN 0.755 nan 8.310 nan 0.000 0.523 135 D N 1.674 122.097 120.400 0.038 0.000 2.493 135 D HA 0.171 4.799 4.640 -0.021 0.000 0.240 135 D C -0.424 175.900 176.300 0.040 0.000 1.142 135 D CA 0.710 54.733 54.000 0.038 0.000 0.872 135 D CB 0.562 41.388 40.800 0.043 0.000 1.173 135 D HN 0.038 nan 8.370 nan 0.000 0.467 136 T N 3.602 118.174 114.554 0.030 0.000 2.929 136 T HA 0.552 4.890 4.350 -0.021 0.000 0.331 136 T C 0.335 175.051 174.700 0.027 0.000 1.120 136 T CA -0.517 61.600 62.100 0.028 0.000 0.973 136 T CB 0.744 69.624 68.868 0.020 0.000 1.036 136 T HN 0.507 nan 8.240 nan 0.000 0.502 137 S N 1.816 117.537 115.700 0.036 0.000 2.584 137 S HA 0.734 5.192 4.470 -0.021 0.000 0.273 137 S C 1.107 175.722 174.600 0.024 0.000 1.311 137 S CA -0.623 57.595 58.200 0.030 0.000 1.034 137 S CB 0.528 63.754 63.200 0.043 0.000 0.939 137 S HN 0.685 nan 8.310 nan 0.000 0.513 138 G N 0.383 109.192 108.800 0.015 0.000 2.873 138 G HA2 0.299 4.246 3.960 -0.021 0.000 0.170 138 G HA3 0.299 4.246 3.960 -0.021 0.000 0.170 138 G C 1.429 176.338 174.900 0.014 0.000 1.608 138 G CA 0.770 45.877 45.100 0.012 0.000 1.084 138 G HN 1.000 nan 8.290 nan 0.000 0.563 139 S N -1.192 114.514 115.700 0.009 0.000 2.474 139 S HA 0.131 4.589 4.470 -0.021 0.000 0.235 139 S C 0.908 175.514 174.600 0.009 0.000 0.997 139 S CA 1.098 59.304 58.200 0.010 0.000 0.949 139 S CB -0.243 62.960 63.200 0.005 0.000 0.766 139 S HN 0.380 nan 8.310 nan 0.000 0.517 140 S N -0.205 115.496 115.700 0.002 0.000 2.600 140 S HA 0.734 5.192 4.470 -0.021 0.000 0.300 140 S C -1.214 173.381 174.600 -0.009 0.000 1.087 140 S CA -0.630 57.565 58.200 -0.009 0.000 0.965 140 S CB 1.961 65.143 63.200 -0.030 0.000 1.089 140 S HN 0.230 nan 8.310 nan 0.000 0.496 141 V N 1.644 121.543 119.914 -0.026 0.000 2.709 141 V HA 0.656 4.764 4.120 -0.021 0.000 0.308 141 V C -0.982 175.025 176.094 -0.145 0.000 1.062 141 V CA -0.200 62.071 62.300 -0.049 0.000 0.901 141 V CB 2.123 33.960 31.823 0.023 0.000 1.003 141 V HN 0.935 nan 8.190 nan 0.000 0.425 142 T N 8.199 122.655 114.554 -0.164 0.000 2.767 142 T HA 0.702 5.040 4.350 -0.021 0.000 0.284 142 T C -0.438 174.086 174.700 -0.293 0.000 0.973 142 T CA -0.108 61.860 62.100 -0.220 0.000 0.996 142 T CB 0.790 69.567 68.868 -0.152 0.000 0.927 142 T HN 0.556 nan 8.240 nan 0.000 0.456 143 L N 1.717 122.700 121.223 -0.400 0.000 2.283 143 L HA 0.993 5.321 4.340 -0.021 0.000 0.259 143 L C 0.555 177.241 176.870 -0.307 0.000 1.027 143 L CA -0.993 53.592 54.840 -0.425 0.000 0.828 143 L CB 2.238 43.894 42.059 -0.672 0.000 1.380 143 L HN 0.808 nan 8.230 nan 0.000 0.425 144 G N -0.956 107.798 108.800 -0.077 0.000 2.606 144 G HA2 0.549 4.497 3.960 -0.021 0.000 0.300 144 G HA3 0.549 4.497 3.960 -0.021 0.000 0.300 144 G C -2.235 172.867 174.900 0.335 0.000 1.360 144 G CA -0.401 44.812 45.100 0.188 0.000 0.783 144 G HN 0.584 nan 8.290 nan 0.000 0.484 145 c N -0.033 118.771 118.600 0.341 0.000 2.396 145 c HA 0.637 5.195 4.570 -0.021 0.000 0.321 145 c C -0.277 173.885 174.090 0.119 0.000 1.233 145 c CA -0.585 55.831 56.329 0.145 0.000 1.440 145 c CB 0.409 42.899 42.510 -0.034 0.000 2.110 145 c HN 0.761 nan 8.230 nan 0.000 0.473 146 L N 5.459 126.755 121.223 0.121 0.000 2.260 146 L HA 0.648 4.976 4.340 -0.021 0.000 0.289 146 L C -0.503 176.413 176.870 0.077 0.000 1.057 146 L CA 0.374 55.299 54.840 0.141 0.000 0.811 146 L CB 0.814 43.007 42.059 0.224 0.000 1.184 146 L HN 0.507 nan 8.230 nan 0.000 0.429 147 V N 6.017 125.976 119.914 0.075 0.000 2.347 147 V HA 0.493 4.601 4.120 -0.021 0.000 0.280 147 V C 0.007 176.199 176.094 0.163 0.000 1.021 147 V CA -0.620 61.696 62.300 0.027 0.000 0.847 147 V CB 1.032 32.843 31.823 -0.020 0.000 0.990 147 V HN 0.815 nan 8.190 nan 0.000 0.444 148 K N 3.136 123.605 120.400 0.114 0.000 2.375 148 K HA 0.679 4.987 4.320 -0.021 0.000 0.249 148 K C 0.551 177.249 176.600 0.163 0.000 0.942 148 K CA 0.093 56.493 56.287 0.188 0.000 0.806 148 K CB 1.934 34.578 32.500 0.240 0.000 1.227 148 K HN 0.896 nan 8.250 nan 0.000 0.430 149 G N 2.386 111.269 108.800 0.139 0.000 2.212 149 G HA2 -0.256 3.692 3.960 -0.021 0.000 0.255 149 G HA3 -0.256 3.692 3.960 -0.021 0.000 0.255 149 G C -0.805 174.214 174.900 0.198 0.000 1.062 149 G CA 0.828 45.940 45.100 0.021 0.000 0.815 149 G HN 0.625 nan 8.290 nan 0.000 0.497 150 Y N -1.997 118.452 120.300 0.248 0.000 2.567 150 Y HA 0.889 5.428 4.550 -0.019 0.000 0.333 150 Y C -0.432 175.768 175.900 0.500 0.000 1.106 150 Y CA -3.063 55.154 58.100 0.196 0.000 1.157 150 Y CB 1.511 39.855 38.460 -0.193 0.000 1.277 150 Y HN 0.480 nan 8.280 nan 0.000 0.490 151 F N 2.846 123.036 119.950 0.399 0.000 2.669 151 F HA 0.549 5.064 4.527 -0.020 0.000 0.315 151 F C -2.968 173.092 175.800 0.432 0.000 1.109 151 F CA -1.957 56.266 58.000 0.372 0.000 1.028 151 F CB 2.115 41.195 39.000 0.134 0.000 1.287 151 F HN 0.467 nan 8.300 nan 0.000 0.452 152 P HA 0.188 nan 4.420 nan 0.000 0.302 152 P C -0.870 176.393 177.300 -0.063 0.000 1.307 152 P CA -0.172 62.445 63.100 -0.806 0.000 0.754 152 P CB 0.818 32.020 31.700 -0.831 0.000 1.298 153 E N 0.260 120.290 120.200 -0.284 0.000 2.422 153 E HA 0.131 4.468 4.350 -0.021 0.000 0.260 153 E C -1.755 174.787 176.600 -0.097 0.000 1.108 153 E CA -0.780 55.529 56.400 -0.152 0.000 0.943 153 E CB -0.479 29.005 29.700 -0.360 0.000 0.961 153 E HN 0.432 nan 8.360 nan 0.000 0.443 154 P HA 0.342 nan 4.420 nan 0.000 0.288 154 P C -0.785 176.499 177.300 -0.027 0.000 1.297 154 P CA -0.619 62.464 63.100 -0.029 0.000 0.864 154 P CB 1.336 33.001 31.700 -0.058 0.000 1.237 155 V N 0.200 120.049 119.914 -0.108 0.000 2.680 155 V HA 0.526 4.634 4.120 -0.021 0.000 0.309 155 V C 0.264 176.283 176.094 -0.126 0.000 1.052 155 V CA -0.255 61.908 62.300 -0.228 0.000 0.908 155 V CB 2.018 33.495 31.823 -0.576 0.000 1.001 155 V HN 0.860 nan 8.190 nan 0.000 0.431 156 T N 1.503 115.988 114.554 -0.114 0.000 2.908 156 T HA 0.846 5.184 4.350 -0.021 0.000 0.290 156 T C -0.961 173.670 174.700 -0.115 0.000 1.034 156 T CA -0.760 61.291 62.100 -0.081 0.000 1.010 156 T CB 1.876 70.711 68.868 -0.056 0.000 1.068 156 T HN 0.350 nan 8.240 nan 0.000 0.481 157 V N 2.501 122.356 119.914 -0.098 0.000 2.588 157 V HA 0.641 4.749 4.120 -0.021 0.000 0.304 157 V C -0.715 175.283 176.094 -0.161 0.000 1.042 157 V CA -0.956 61.234 62.300 -0.183 0.000 0.877 157 V CB 1.874 33.596 31.823 -0.168 0.000 0.996 157 V HN 0.841 nan 8.190 nan 0.000 0.425 158 K N 2.238 122.479 120.400 -0.266 0.000 2.295 158 K HA 0.604 4.912 4.320 -0.021 0.000 0.239 158 K C -1.443 174.929 176.600 -0.378 0.000 0.991 158 K CA -0.579 55.612 56.287 -0.161 0.000 0.845 158 K CB 2.247 34.696 32.500 -0.085 0.000 1.197 158 K HN 0.609 nan 8.250 nan 0.000 0.441 159 W N 0.842 122.108 121.300 -0.058 0.000 2.587 159 W HA 0.268 4.914 4.660 -0.022 0.000 0.324 159 W C 0.008 176.509 176.519 -0.029 0.000 1.040 159 W CA -0.360 56.949 57.345 -0.060 0.000 1.222 159 W CB 0.876 30.310 29.460 -0.043 0.000 1.381 159 W HN 0.562 nan 8.180 nan 0.000 0.483 160 N N 3.489 122.282 118.700 0.157 0.000 2.686 160 N HA -0.297 4.430 4.740 -0.021 0.000 0.261 160 N C -0.491 175.173 175.510 0.256 0.000 1.001 160 N CA 1.482 54.642 53.050 0.184 0.000 0.764 160 N CB -1.943 36.685 38.487 0.234 0.000 0.898 160 N HN 0.753 nan 8.380 nan 0.000 0.544 161 Y N -2.987 117.325 120.300 0.021 0.000 4.705 161 Y HA -0.281 4.270 4.550 0.002 0.000 0.226 161 Y C 1.636 177.547 175.900 0.019 0.000 1.039 161 Y CA 1.897 59.999 58.100 0.004 0.000 1.968 161 Y CB -1.533 36.932 38.460 0.007 0.000 1.614 161 Y HN 0.646 nan 8.280 nan 0.000 0.619 162 G N -2.153 106.725 108.800 0.131 0.000 2.211 162 G HA2 -0.053 3.894 3.960 -0.021 0.000 0.201 162 G HA3 -0.053 3.894 3.960 -0.021 0.000 0.201 162 G C 0.888 175.860 174.900 0.120 0.000 0.997 162 G CA 0.315 45.484 45.100 0.114 0.000 0.652 162 G HN 1.221 nan 8.290 nan 0.000 0.500 163 A N -0.422 122.483 122.820 0.143 0.000 2.021 163 A HA 0.615 4.922 4.320 -0.021 0.000 0.216 163 A C 1.192 178.841 177.584 0.108 0.000 1.163 163 A CA 0.882 52.988 52.037 0.116 0.000 0.676 163 A CB 0.076 19.148 19.000 0.121 0.000 0.818 163 A HN 0.771 nan 8.150 nan 0.000 0.453 164 L N 1.475 122.782 121.223 0.140 0.000 2.259 164 L HA 0.239 4.567 4.340 -0.021 0.000 0.288 164 L C 0.952 177.888 176.870 0.110 0.000 1.051 164 L CA 0.028 54.935 54.840 0.112 0.000 0.824 164 L CB 1.345 43.484 42.059 0.134 0.000 1.206 164 L HN 0.451 nan 8.230 nan 0.000 0.429 165 S N -0.170 115.566 115.700 0.061 0.000 2.663 165 S HA 0.069 4.527 4.470 -0.021 0.000 0.247 165 S C 0.797 175.404 174.600 0.011 0.000 1.074 165 S CA -0.247 57.986 58.200 0.054 0.000 0.955 165 S CB 0.360 63.594 63.200 0.057 0.000 0.901 165 S HN 0.439 nan 8.310 nan 0.000 0.505 166 S N 1.570 117.268 115.700 -0.002 0.000 2.544 166 S HA 0.437 4.895 4.470 -0.021 0.000 0.290 166 S C 1.373 175.937 174.600 -0.061 0.000 1.276 166 S CA 0.960 59.146 58.200 -0.023 0.000 1.075 166 S CB -0.306 62.884 63.200 -0.017 0.000 0.849 166 S HN 1.510 nan 8.310 nan 0.000 0.494 167 G N 3.109 111.869 108.800 -0.065 0.000 2.168 167 G HA2 -0.234 3.713 3.960 -0.021 0.000 0.263 167 G HA3 -0.234 3.713 3.960 -0.021 0.000 0.263 167 G C 0.178 174.990 174.900 -0.146 0.000 0.977 167 G CA 0.167 45.208 45.100 -0.098 0.000 0.659 167 G HN 0.853 nan 8.290 nan 0.000 0.533 168 V N 1.966 121.803 119.914 -0.128 0.000 2.572 168 V HA 0.459 4.567 4.120 -0.021 0.000 0.291 168 V C 0.575 176.639 176.094 -0.050 0.000 1.039 168 V CA 0.035 62.257 62.300 -0.130 0.000 1.055 168 V CB 1.074 32.893 31.823 -0.006 0.000 0.969 168 V HN 0.352 nan 8.190 nan 0.000 0.482 169 R N 3.162 123.637 120.500 -0.041 0.000 2.483 169 R HA 0.456 4.784 4.340 -0.021 0.000 0.303 169 R C -0.789 175.542 176.300 0.052 0.000 0.987 169 R CA -0.424 55.677 56.100 0.001 0.000 0.881 169 R CB 1.729 32.016 30.300 -0.022 0.000 1.177 169 R HN 0.620 nan 8.270 nan 0.000 0.451 170 T N 2.741 117.337 114.554 0.070 0.000 2.809 170 T HA 0.271 4.609 4.350 -0.021 0.000 0.296 170 T C 0.683 175.425 174.700 0.070 0.000 1.015 170 T CA -0.595 61.562 62.100 0.094 0.000 0.954 170 T CB 1.313 70.243 68.868 0.103 0.000 0.950 170 T HN 0.395 nan 8.240 nan 0.000 0.450 171 V N 2.087 122.045 119.914 0.073 0.000 3.214 171 V HA 0.730 4.837 4.120 -0.021 0.000 0.306 171 V C 0.682 176.821 176.094 0.075 0.000 1.078 171 V CA -0.990 61.349 62.300 0.064 0.000 1.077 171 V CB 0.946 32.806 31.823 0.060 0.000 1.121 171 V HN 0.892 nan 8.190 nan 0.000 0.468 172 S N 1.905 117.647 115.700 0.069 0.000 2.576 172 S HA 0.341 4.799 4.470 -0.021 0.000 0.276 172 S C 0.393 175.059 174.600 0.111 0.000 1.339 172 S CA 0.024 58.272 58.200 0.079 0.000 1.039 172 S CB 0.454 63.693 63.200 0.065 0.000 0.902 172 S HN 1.890 nan 8.310 nan 0.000 0.516 173 S N 1.275 117.059 115.700 0.140 0.000 2.584 173 S HA 0.486 4.944 4.470 -0.021 0.000 0.270 173 S C 0.259 174.982 174.600 0.206 0.000 1.346 173 S CA -0.353 57.972 58.200 0.208 0.000 1.018 173 S CB 0.184 63.528 63.200 0.239 0.000 0.899 173 S HN 1.723 nan 8.310 nan 0.000 0.542 174 V N -0.271 119.765 119.914 0.204 0.000 2.914 174 V HA 0.840 4.947 4.120 -0.021 0.000 0.314 174 V C -0.739 175.405 176.094 0.082 0.000 1.084 174 V CA -1.207 61.176 62.300 0.138 0.000 0.963 174 V CB 1.342 33.216 31.823 0.084 0.000 1.025 174 V HN 0.947 nan 8.190 nan 0.000 0.432 175 L N 2.694 123.897 121.223 -0.034 0.000 2.322 175 L HA 0.825 5.153 4.340 -0.021 0.000 0.281 175 L C -0.504 176.264 176.870 -0.171 0.000 1.014 175 L CA -0.039 54.626 54.840 -0.292 0.000 0.815 175 L CB 1.622 43.438 42.059 -0.405 0.000 1.247 175 L HN 1.062 nan 8.230 nan 0.000 0.421 176 Q N 2.968 122.666 119.800 -0.171 0.000 2.263 176 Q HA 0.429 4.757 4.340 -0.021 0.000 0.262 176 Q C -0.431 175.542 176.000 -0.045 0.000 0.984 176 Q CA -0.216 55.544 55.803 -0.072 0.000 0.813 176 Q CB 1.784 30.516 28.738 -0.011 0.000 1.299 176 Q HN 0.774 nan 8.270 nan 0.000 0.428 177 S N 3.066 118.730 115.700 -0.060 0.000 3.486 177 S HA -0.239 4.219 4.470 -0.021 0.000 0.371 177 S C 0.930 175.417 174.600 -0.188 0.000 1.001 177 S CA 1.385 59.550 58.200 -0.058 0.000 1.164 177 S CB -1.720 61.516 63.200 0.059 0.000 0.911 177 S HN 1.561 nan 8.310 nan 0.000 0.472 178 G N -1.372 107.202 108.800 -0.376 0.000 2.195 178 G HA2 -0.277 3.671 3.960 -0.021 0.000 0.246 178 G HA3 -0.277 3.671 3.960 -0.021 0.000 0.246 178 G C -0.127 174.168 174.900 -1.008 0.000 0.984 178 G CA 0.167 44.817 45.100 -0.750 0.000 0.633 178 G HN 0.659 nan 8.290 nan 0.000 0.525 179 F N -0.351 119.426 119.950 -0.290 0.000 2.546 179 F HA 0.787 5.301 4.527 -0.021 0.000 0.320 179 F C 0.162 175.715 175.800 -0.411 0.000 1.076 179 F CA -1.503 56.354 58.000 -0.239 0.000 0.928 179 F CB 1.264 40.196 39.000 -0.114 0.000 1.189 179 F HN -0.009 nan 8.300 nan 0.000 0.465 180 Y N 0.281 120.473 120.300 -0.179 0.000 2.419 180 Y HA 0.673 5.211 4.550 -0.020 0.000 0.328 180 Y C 0.163 175.822 175.900 -0.402 0.000 1.162 180 Y CA -0.416 57.420 58.100 -0.440 0.000 1.174 180 Y CB 1.994 39.886 38.460 -0.947 0.000 1.228 180 Y HN 0.490 nan 8.280 nan 0.000 0.473 181 S N 1.851 117.605 115.700 0.090 0.000 2.579 181 S HA 0.838 5.296 4.470 -0.021 0.000 0.272 181 S C -1.777 172.995 174.600 0.286 0.000 1.141 181 S CA -0.797 57.553 58.200 0.250 0.000 0.843 181 S CB 2.060 65.360 63.200 0.166 0.000 1.122 181 S HN 0.516 nan 8.310 nan 0.000 0.468 182 L N -1.461 119.929 121.223 0.278 0.000 2.671 182 L HA 0.903 5.231 4.340 -0.021 0.000 0.259 182 L C -0.834 176.128 176.870 0.154 0.000 1.021 182 L CA -0.597 54.362 54.840 0.199 0.000 0.871 182 L CB 1.323 43.506 42.059 0.206 0.000 1.472 182 L HN 0.473 nan 8.230 nan 0.000 0.410 183 S N 0.049 115.824 115.700 0.126 0.000 2.532 183 S HA 0.824 5.281 4.470 -0.021 0.000 0.301 183 S C -0.778 173.900 174.600 0.129 0.000 1.083 183 S CA -0.591 57.680 58.200 0.120 0.000 1.025 183 S CB 1.658 64.919 63.200 0.102 0.000 1.056 183 S HN 0.828 nan 8.310 nan 0.000 0.494 184 S N 2.036 117.844 115.700 0.180 0.000 2.561 184 S HA 0.771 5.228 4.470 -0.021 0.000 0.303 184 S C -1.388 173.414 174.600 0.336 0.000 1.110 184 S CA -0.607 57.758 58.200 0.275 0.000 1.034 184 S CB 0.046 63.467 63.200 0.369 0.000 1.010 184 S HN 0.502 nan 8.310 nan 0.000 0.482 185 L N 3.972 125.256 121.223 0.102 0.000 2.370 185 L HA 0.824 5.152 4.340 -0.021 0.000 0.266 185 L C -0.483 176.120 176.870 -0.446 0.000 1.002 185 L CA -0.779 53.977 54.840 -0.141 0.000 0.818 185 L CB 2.067 44.067 42.059 -0.098 0.000 1.325 185 L HN 0.476 nan 8.230 nan 0.000 0.418 186 V N 0.301 119.785 119.914 -0.717 0.000 2.962 186 V HA 0.687 4.794 4.120 -0.021 0.000 0.313 186 V C -0.871 174.951 176.094 -0.454 0.000 1.099 186 V CA -0.081 61.791 62.300 -0.712 0.000 0.971 186 V CB 2.675 33.788 31.823 -1.184 0.000 1.028 186 V HN 0.793 nan 8.190 nan 0.000 0.430 187 T N 5.084 119.452 114.554 -0.310 0.000 2.786 187 T HA 0.644 4.981 4.350 -0.021 0.000 0.283 187 T C -0.568 174.029 174.700 -0.172 0.000 0.992 187 T CA -0.238 61.735 62.100 -0.212 0.000 0.954 187 T CB 1.208 69.991 68.868 -0.143 0.000 0.934 187 T HN 1.017 nan 8.240 nan 0.000 0.440 188 V N 1.894 121.722 119.914 -0.143 0.000 3.046 188 V HA 0.826 4.934 4.120 -0.021 0.000 0.316 188 V C -3.020 173.059 176.094 -0.024 0.000 1.104 188 V CA -3.448 58.808 62.300 -0.073 0.000 1.006 188 V CB 1.545 33.337 31.823 -0.051 0.000 1.058 188 V HN 0.467 nan 8.190 nan 0.000 0.440 189 P HA 0.239 nan 4.420 nan 0.000 0.268 189 P C 0.773 178.106 177.300 0.056 0.000 1.204 189 P CA 0.308 63.421 63.100 0.022 0.000 0.768 189 P CB 0.865 32.580 31.700 0.024 0.000 0.842 190 S N 1.824 117.557 115.700 0.056 0.000 2.400 190 S HA -0.173 4.284 4.470 -0.021 0.000 0.232 190 S C 1.865 176.521 174.600 0.094 0.000 1.025 190 S CA 1.906 60.159 58.200 0.090 0.000 0.993 190 S CB -0.820 62.420 63.200 0.067 0.000 0.808 190 S HN 0.705 nan 8.310 nan 0.000 0.478 191 S N 1.377 117.114 115.700 0.062 0.000 2.469 191 S HA -0.110 4.347 4.470 -0.021 0.000 0.238 191 S C 1.745 176.380 174.600 0.059 0.000 0.998 191 S CA 1.423 59.652 58.200 0.048 0.000 0.957 191 S CB -0.798 62.421 63.200 0.031 0.000 0.764 191 S HN 0.708 nan 8.310 nan 0.000 0.514 192 T N -4.346 110.264 114.554 0.093 0.000 3.037 192 T HA 0.219 4.557 4.350 -0.021 0.000 0.251 192 T C -0.173 174.639 174.700 0.186 0.000 1.079 192 T CA -0.446 61.720 62.100 0.111 0.000 1.067 192 T CB -0.343 68.587 68.868 0.103 0.000 0.948 192 T HN 0.593 nan 8.240 nan 0.000 0.496 193 W N 2.334 123.636 121.300 0.004 0.000 2.957 193 W HA 0.527 5.173 4.660 -0.023 0.000 0.336 193 W C -2.405 174.120 176.519 0.009 0.000 1.087 193 W CA -2.118 55.233 57.345 0.010 0.000 1.235 193 W CB 2.058 31.521 29.460 0.005 0.000 1.399 193 W HN -0.218 nan 8.180 nan 0.000 0.480 194 P HA -0.076 nan 4.420 nan 0.000 0.236 194 P C 1.241 178.270 177.300 -0.451 0.000 1.177 194 P CA 1.213 63.563 63.100 -1.250 0.000 0.773 194 P CB 0.149 31.114 31.700 -1.224 0.000 0.878 195 S N -0.931 114.641 115.700 -0.214 0.000 2.420 195 S HA -0.171 4.287 4.470 -0.021 0.000 0.237 195 S C 1.055 175.638 174.600 -0.028 0.000 1.023 195 S CA 0.954 59.097 58.200 -0.095 0.000 0.991 195 S CB -0.731 62.440 63.200 -0.048 0.000 0.792 195 S HN 0.362 nan 8.310 nan 0.000 0.488 196 Q N 0.520 120.337 119.800 0.029 0.000 2.348 196 Q HA 0.438 4.766 4.340 -0.021 0.000 0.271 196 Q C -1.009 175.086 176.000 0.158 0.000 1.067 196 Q CA -0.528 55.326 55.803 0.086 0.000 0.839 196 Q CB 1.740 30.539 28.738 0.103 0.000 1.354 196 Q HN 0.090 nan 8.270 nan 0.000 0.447 197 T N 1.134 115.779 114.554 0.152 0.000 2.851 197 T HA 0.282 4.620 4.350 -0.021 0.000 0.298 197 T C -0.477 174.371 174.700 0.247 0.000 0.977 197 T CA -0.253 61.963 62.100 0.194 0.000 1.126 197 T CB 0.374 69.332 68.868 0.150 0.000 0.916 197 T HN 0.208 nan 8.240 nan 0.000 0.529 198 V N 5.171 125.273 119.914 0.313 0.000 2.483 198 V HA 0.495 4.603 4.120 -0.021 0.000 0.297 198 V C -0.310 175.962 176.094 0.296 0.000 1.027 198 V CA -0.733 61.745 62.300 0.298 0.000 0.855 198 V CB 1.423 33.389 31.823 0.239 0.000 0.995 198 V HN 0.785 nan 8.190 nan 0.000 0.424 199 I N 4.793 125.516 120.570 0.255 0.000 2.465 199 I HA 0.491 4.649 4.170 -0.021 0.000 0.291 199 I C 0.059 176.081 176.117 -0.158 0.000 1.014 199 I CA -0.507 60.830 61.300 0.062 0.000 1.093 199 I CB 1.893 39.885 38.000 -0.014 0.000 1.267 199 I HN 0.774 nan 8.210 nan 0.000 0.431 200 c N 3.197 121.483 118.600 -0.523 0.000 2.350 200 c HA 0.620 5.178 4.570 -0.021 0.000 0.348 200 c C -0.321 173.367 174.090 -0.670 0.000 1.260 200 c CA -0.725 54.953 56.329 -1.085 0.000 1.966 200 c CB -0.087 41.457 42.510 -1.611 0.000 2.380 200 c HN 0.771 nan 8.230 nan 0.000 0.535 201 N N 2.207 120.514 118.700 -0.655 0.000 2.511 201 N HA 0.533 5.260 4.740 -0.021 0.000 0.249 201 N C -1.034 174.254 175.510 -0.369 0.000 0.971 201 N CA -0.358 52.415 53.050 -0.462 0.000 0.938 201 N CB 1.767 39.987 38.487 -0.445 0.000 1.131 201 N HN 0.656 nan 8.380 nan 0.000 0.505 202 V N 1.469 121.206 119.914 -0.295 0.000 2.328 202 V HA 0.719 4.827 4.120 -0.021 0.000 0.278 202 V C -0.050 175.941 176.094 -0.172 0.000 1.021 202 V CA -0.840 61.314 62.300 -0.244 0.000 0.838 202 V CB 0.938 32.616 31.823 -0.243 0.000 0.999 202 V HN 0.725 nan 8.190 nan 0.000 0.447 203 A N 3.873 126.606 122.820 -0.146 0.000 2.304 203 A HA 0.646 4.953 4.320 -0.021 0.000 0.323 203 A C -0.376 177.168 177.584 -0.068 0.000 1.195 203 A CA -0.447 51.532 52.037 -0.096 0.000 0.826 203 A CB 0.475 19.424 19.000 -0.086 0.000 1.184 203 A HN 0.949 nan 8.150 nan 0.000 0.496 204 H N 5.408 124.388 119.070 -0.149 0.000 2.791 204 H HA 0.279 4.822 4.556 -0.021 0.000 0.272 204 H C -2.234 173.043 175.328 -0.084 0.000 1.188 204 H CA -1.857 54.098 56.048 -0.155 0.000 1.436 204 H CB 1.775 31.436 29.762 -0.168 0.000 1.467 204 H HN 0.431 nan 8.280 nan 0.000 0.500 205 P HA -0.089 nan 4.420 nan 0.000 0.218 205 P C 1.387 178.502 177.300 -0.307 0.000 1.149 205 P CA 1.151 64.101 63.100 -0.249 0.000 0.817 205 P CB 0.199 31.800 31.700 -0.165 0.000 0.785 206 A N 0.762 123.260 122.820 -0.537 0.000 1.978 206 A HA -0.147 4.161 4.320 -0.021 0.000 0.220 206 A C 2.153 179.636 177.584 -0.168 0.000 1.170 206 A CA 2.217 54.059 52.037 -0.327 0.000 0.636 206 A CB -1.300 17.522 19.000 -0.296 0.000 0.810 206 A HN 0.391 nan 8.150 nan 0.000 0.448 207 S N -2.143 113.455 115.700 -0.170 0.000 2.557 207 S HA 0.228 4.685 4.470 -0.021 0.000 0.223 207 S C 0.312 174.927 174.600 0.024 0.000 0.969 207 S CA 0.197 58.435 58.200 0.063 0.000 0.927 207 S CB 0.175 63.530 63.200 0.258 0.000 0.806 207 S HN 0.357 nan 8.310 nan 0.000 0.489 208 K N 1.738 122.114 120.400 -0.039 0.000 3.096 208 K HA -0.119 4.188 4.320 -0.021 0.000 0.266 208 K C -0.122 176.475 176.600 -0.005 0.000 1.043 208 K CA 1.346 57.617 56.287 -0.025 0.000 0.758 208 K CB -3.101 29.394 32.500 -0.008 0.000 1.260 208 K HN 0.866 nan 8.250 nan 0.000 0.481 209 T N -2.565 111.989 114.554 0.001 0.000 2.863 209 T HA 0.604 4.942 4.350 -0.021 0.000 0.285 209 T C -0.493 174.198 174.700 -0.015 0.000 1.009 209 T CA -0.932 61.173 62.100 0.008 0.000 0.989 209 T CB 3.086 71.974 68.868 0.034 0.000 1.004 209 T HN 0.212 nan 8.240 nan 0.000 0.455 210 E N 2.411 122.595 120.200 -0.027 0.000 2.199 210 E HA 0.416 4.754 4.350 -0.021 0.000 0.265 210 E C -1.338 175.221 176.600 -0.069 0.000 0.882 210 E CA -1.027 55.338 56.400 -0.057 0.000 0.759 210 E CB 1.317 30.986 29.700 -0.051 0.000 1.148 210 E HN 0.556 nan 8.360 nan 0.000 0.412 211 L N 7.274 128.434 121.223 -0.105 0.000 2.265 211 L HA 0.462 4.790 4.340 -0.021 0.000 0.289 211 L C -1.032 175.740 176.870 -0.164 0.000 1.033 211 L CA -0.478 54.292 54.840 -0.117 0.000 0.814 211 L CB 0.712 42.693 42.059 -0.131 0.000 1.203 211 L HN 0.668 nan 8.230 nan 0.000 0.423 212 I N 5.670 126.157 120.570 -0.139 0.000 2.330 212 I HA 0.362 4.519 4.170 -0.021 0.000 0.289 212 I C -0.040 175.999 176.117 -0.130 0.000 1.001 212 I CA -0.421 60.771 61.300 -0.180 0.000 1.193 212 I CB 1.317 39.231 38.000 -0.144 0.000 1.345 212 I HN 0.523 nan 8.210 nan 0.000 0.461 213 K N 6.741 127.043 120.400 -0.163 0.000 2.463 213 K HA 0.422 4.730 4.320 -0.021 0.000 0.255 213 K C -0.628 175.944 176.600 -0.047 0.000 0.942 213 K CA -0.824 55.408 56.287 -0.092 0.000 0.814 213 K CB 1.819 34.255 32.500 -0.107 0.000 1.122 213 K HN 0.514 nan 8.250 nan 0.000 0.425 214 R N 5.357 125.871 120.500 0.023 0.000 2.298 214 R HA 0.207 4.535 4.340 -0.021 0.000 0.310 214 R C -0.320 176.066 176.300 0.143 0.000 1.068 214 R CA -0.479 55.675 56.100 0.090 0.000 0.957 214 R CB 0.460 30.820 30.300 0.099 0.000 1.003 214 R HN 0.491 nan 8.270 nan 0.000 0.454 215 I N 4.898 125.599 120.570 0.219 0.000 2.325 215 I HA 0.228 4.386 4.170 -0.021 0.000 0.291 215 I C 0.152 176.568 176.117 0.498 0.000 1.019 215 I CA 0.037 61.506 61.300 0.281 0.000 1.302 215 I CB 1.146 39.287 38.000 0.236 0.000 1.401 215 I HN 0.668 nan 8.210 nan 0.000 0.485 216 E N 7.414 127.882 120.200 0.448 0.000 2.343 216 E HA 0.491 4.829 4.350 -0.021 0.000 0.270 216 E C -2.527 174.361 176.600 0.480 0.000 0.895 216 E CA -1.754 54.904 56.400 0.430 0.000 0.767 216 E CB 2.047 31.853 29.700 0.176 0.000 1.248 216 E HN 0.271 nan 8.360 nan 0.000 0.440 217 P HA 0.030 nan 4.420 nan 0.000 0.269 217 P C -0.057 177.342 177.300 0.164 0.000 1.215 217 P CA -0.063 63.195 63.100 0.264 0.000 0.780 217 P CB 0.717 32.388 31.700 -0.049 0.000 0.898 218 R N 0.000 120.596 120.500 0.161 0.000 2.786 218 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 218 R CA 0.000 56.160 56.100 0.099 0.000 0.921 218 R CB 0.000 30.354 30.300 0.089 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535