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 3cmo_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AVQLSQSGTV LARPGASVKM ScKASGYTFT SYWMHWVKQR PGQGLEWIGA DATA SEQUENCE IPGNSDTSYN QKFKGKAKLT AVTSASTAYM ELTNEDSAVY YcTRWPHYYF DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 0.000 177.554 177.584 -0.051 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 0.962 120.756 119.914 -0.199 0.000 3.096 2 V HA 0.401 4.521 4.120 0.000 0.000 0.306 2 V C 0.512 176.500 176.094 -0.178 0.000 1.088 2 V CA 0.695 62.790 62.300 -0.341 0.000 1.129 2 V CB 1.488 32.671 31.823 -1.067 0.000 1.014 2 V HN 0.758 nan 8.190 nan 0.000 0.486 3 Q N 2.724 122.485 119.800 -0.065 0.000 2.403 3 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 3 Q C -2.124 173.912 176.000 0.060 0.000 0.991 3 Q CA -0.649 55.172 55.803 0.029 0.000 0.906 3 Q CB 1.897 30.654 28.738 0.032 0.000 1.422 3 Q HN 0.663 nan 8.270 nan 0.000 0.400 4 L N 2.458 123.728 121.223 0.077 0.000 2.318 4 L HA 0.440 4.780 4.340 0.000 0.000 0.277 4 L C -0.386 176.509 176.870 0.042 0.000 1.008 4 L CA -0.494 54.381 54.840 0.059 0.000 0.846 4 L CB 1.950 44.044 42.059 0.058 0.000 1.220 4 L HN 0.470 nan 8.230 nan 0.000 0.423 5 S N 3.796 119.504 115.700 0.012 0.000 2.420 5 S HA 0.387 4.857 4.470 0.000 0.000 0.313 5 S C -0.331 174.267 174.600 -0.004 0.000 1.079 5 S CA -0.602 57.603 58.200 0.008 0.000 1.104 5 S CB 0.498 63.695 63.200 -0.005 0.000 0.969 5 S HN 0.547 nan 8.310 nan 0.000 0.471 6 Q N 2.569 122.378 119.800 0.014 0.000 2.214 6 Q HA 0.380 4.721 4.340 0.000 0.000 0.251 6 Q C 0.342 176.368 176.000 0.042 0.000 0.936 6 Q CA -0.776 55.045 55.803 0.029 0.000 0.894 6 Q CB 1.378 30.142 28.738 0.043 0.000 1.252 6 Q HN 0.843 nan 8.270 nan 0.000 0.448 7 S N 0.391 116.129 115.700 0.064 0.000 2.559 7 S HA 0.152 4.623 4.470 0.000 0.000 0.282 7 S C 0.573 175.205 174.600 0.054 0.000 1.336 7 S CA -0.351 57.883 58.200 0.058 0.000 1.037 7 S CB 0.343 63.590 63.200 0.077 0.000 0.853 7 S HN 0.706 nan 8.310 nan 0.000 0.523 8 G N 0.771 109.595 108.800 0.040 0.000 2.599 8 G HA2 0.433 4.393 3.960 0.000 0.000 0.264 8 G HA3 0.433 4.393 3.960 0.000 0.000 0.264 8 G C -0.075 174.847 174.900 0.037 0.000 1.200 8 G CA -0.755 44.363 45.100 0.031 0.000 0.896 8 G HN 0.892 nan 8.290 nan 0.000 0.536 9 T N -0.435 114.135 114.554 0.026 0.000 2.872 9 T HA 0.177 4.527 4.350 0.000 0.000 0.292 9 T C 0.265 174.986 174.700 0.034 0.000 1.036 9 T CA 0.308 62.424 62.100 0.028 0.000 1.136 9 T CB 0.413 69.284 68.868 0.005 0.000 1.052 9 T HN 0.338 nan 8.240 nan 0.000 0.512 10 V N 3.966 123.910 119.914 0.050 0.000 2.789 10 V HA 0.607 4.727 4.120 0.000 0.000 0.311 10 V C -0.499 175.634 176.094 0.064 0.000 1.073 10 V CA -0.930 61.402 62.300 0.053 0.000 0.921 10 V CB 2.077 33.934 31.823 0.058 0.000 1.009 10 V HN 0.669 nan 8.190 nan 0.000 0.426 11 L N 3.517 124.779 121.223 0.066 0.000 2.362 11 L HA 0.956 5.296 4.340 0.000 0.000 0.275 11 L C -0.120 176.808 176.870 0.096 0.000 0.998 11 L CA -0.034 54.864 54.840 0.097 0.000 0.820 11 L CB 1.531 43.652 42.059 0.103 0.000 1.270 11 L HN 0.870 nan 8.230 nan 0.000 0.415 12 A N 4.570 127.455 122.820 0.108 0.000 2.475 12 A HA 0.825 5.146 4.320 0.000 0.000 0.301 12 A C -1.000 176.634 177.584 0.083 0.000 1.059 12 A CA -0.814 51.271 52.037 0.080 0.000 0.710 12 A CB 1.404 20.439 19.000 0.058 0.000 1.288 12 A HN 0.789 nan 8.150 nan 0.000 0.408 13 R N 1.329 121.863 120.500 0.057 0.000 2.459 13 R HA 0.578 4.918 4.340 0.000 0.000 0.281 13 R C -2.766 173.550 176.300 0.026 0.000 1.050 13 R CA -1.324 54.800 56.100 0.040 0.000 1.055 13 R CB 0.301 30.616 30.300 0.025 0.000 1.045 13 R HN 0.318 nan 8.270 nan 0.000 0.495 14 P HA 0.003 nan 4.420 nan 0.000 0.261 14 P C 0.339 177.640 177.300 0.002 0.000 1.183 14 P CA 1.568 64.674 63.100 0.009 0.000 0.761 14 P CB 0.806 32.505 31.700 -0.002 0.000 0.785 15 G N 1.671 110.472 108.800 0.001 0.000 2.217 15 G HA2 -0.185 3.776 3.960 0.000 0.000 0.246 15 G HA3 -0.185 3.776 3.960 0.000 0.000 0.246 15 G C 0.553 175.449 174.900 -0.007 0.000 0.990 15 G CA 0.109 45.206 45.100 -0.006 0.000 0.627 15 G HN 0.829 nan 8.290 nan 0.000 0.522 16 A N -0.292 122.527 122.820 -0.001 0.000 2.336 16 A HA 0.883 5.204 4.320 0.000 0.000 0.278 16 A C 0.695 178.273 177.584 -0.010 0.000 1.371 16 A CA 0.923 52.958 52.037 -0.004 0.000 0.842 16 A CB 0.640 19.642 19.000 0.005 0.000 1.363 16 A HN 1.099 nan 8.150 nan 0.000 0.517 17 S N -2.099 113.593 115.700 -0.013 0.000 2.599 17 S HA 0.693 5.163 4.470 0.000 0.000 0.294 17 S C -0.891 173.696 174.600 -0.022 0.000 1.094 17 S CA -0.074 58.111 58.200 -0.025 0.000 0.931 17 S CB 1.701 64.881 63.200 -0.033 0.000 1.093 17 S HN 1.492 nan 8.310 nan 0.000 0.488 18 V N -0.026 119.865 119.914 -0.038 0.000 3.087 18 V HA 0.781 4.901 4.120 0.000 0.000 0.306 18 V C -1.248 174.810 176.094 -0.061 0.000 1.187 18 V CA -0.990 61.289 62.300 -0.035 0.000 0.999 18 V CB 1.892 33.700 31.823 -0.025 0.000 1.049 18 V HN 0.788 nan 8.190 nan 0.000 0.431 19 K N 3.683 124.062 120.400 -0.035 0.000 2.545 19 K HA 0.759 5.080 4.320 0.000 0.000 0.252 19 K C -0.706 175.908 176.600 0.023 0.000 0.948 19 K CA -0.617 55.653 56.287 -0.029 0.000 0.827 19 K CB 1.718 34.217 32.500 -0.002 0.000 1.128 19 K HN 1.005 nan 8.250 nan 0.000 0.429 20 M N 1.191 120.777 119.600 -0.023 0.000 2.578 20 M HA 0.578 5.058 4.480 0.000 0.000 0.321 20 M C -0.426 175.945 176.300 0.119 0.000 1.182 20 M CA -0.584 54.747 55.300 0.052 0.000 0.965 20 M CB 1.896 34.524 32.600 0.046 0.000 1.694 20 M HN 0.494 nan 8.290 nan 0.000 0.461 21 S N 1.017 116.802 115.700 0.141 0.000 2.759 21 S HA 0.804 5.275 4.470 0.000 0.000 0.310 21 S C -0.846 173.838 174.600 0.140 0.000 1.123 21 S CA -0.750 57.442 58.200 -0.013 0.000 0.959 21 S CB 1.917 64.890 63.200 -0.379 0.000 1.172 21 S HN 1.079 nan 8.310 nan 0.000 0.539 22 c N 1.487 120.069 118.600 -0.030 0.000 3.102 22 c HA 0.543 5.114 4.570 0.000 0.000 0.363 22 c C -0.733 173.291 174.090 -0.110 0.000 1.048 22 c CA -0.561 55.734 56.329 -0.057 0.000 1.330 22 c CB -0.411 41.992 42.510 -0.178 0.000 1.771 22 c HN 1.044 nan 8.230 nan 0.000 0.526 23 K N 4.274 124.604 120.400 -0.118 0.000 2.285 23 K HA 0.647 4.967 4.320 0.000 0.000 0.286 23 K C 0.193 176.731 176.600 -0.104 0.000 1.072 23 K CA 0.095 56.289 56.287 -0.156 0.000 0.913 23 K CB 0.853 33.274 32.500 -0.132 0.000 1.067 23 K HN 0.851 nan 8.250 nan 0.000 0.479 24 A N 3.090 125.831 122.820 -0.131 0.000 2.306 24 A HA 0.559 4.879 4.320 0.000 0.000 0.314 24 A C -0.736 176.763 177.584 -0.142 0.000 1.164 24 A CA -0.517 51.506 52.037 -0.024 0.000 0.822 24 A CB 0.903 20.007 19.000 0.173 0.000 1.130 24 A HN 0.803 nan 8.150 nan 0.000 0.496 25 S N 0.072 115.746 115.700 -0.044 0.000 2.550 25 S HA 0.750 5.220 4.470 0.000 0.000 0.270 25 S C 0.241 174.863 174.600 0.037 0.000 1.145 25 S CA 0.127 58.274 58.200 -0.088 0.000 0.852 25 S CB 1.263 64.424 63.200 -0.064 0.000 1.119 25 S HN 2.589 nan 8.310 nan 0.000 0.465 26 G N 0.241 109.048 108.800 0.013 0.000 2.184 26 G HA2 -0.024 3.937 3.960 0.000 0.000 0.206 26 G HA3 -0.024 3.937 3.960 0.000 0.000 0.206 26 G C -0.293 174.723 174.900 0.194 0.000 0.995 26 G CA 0.773 45.923 45.100 0.083 0.000 0.651 26 G HN 2.022 nan 8.290 nan 0.000 0.511 27 Y N -1.886 118.376 120.300 -0.063 0.000 3.050 27 Y HA 0.708 5.258 4.550 0.000 0.000 0.281 27 Y C 0.076 176.005 175.900 0.047 0.000 1.866 27 Y CA -0.493 57.596 58.100 -0.018 0.000 1.068 27 Y CB 0.024 38.441 38.460 -0.073 0.000 2.212 27 Y HN 0.593 nan 8.280 nan 0.000 0.410 28 T N -0.758 113.874 114.554 0.130 0.000 2.929 28 T HA 0.223 4.573 4.350 0.000 0.000 0.331 28 T C 0.204 174.921 174.700 0.029 0.000 1.120 28 T CA -0.436 61.692 62.100 0.047 0.000 0.973 28 T CB -0.225 68.714 68.868 0.118 0.000 1.036 28 T HN 0.606 nan 8.240 nan 0.000 0.502 29 F N 3.622 123.356 119.950 -0.360 0.000 2.257 29 F HA -0.168 4.360 4.527 0.001 0.000 0.302 29 F C 1.924 177.707 175.800 -0.027 0.000 1.056 29 F CA 1.577 59.423 58.000 -0.258 0.000 1.353 29 F CB -0.541 38.318 39.000 -0.236 0.000 1.064 29 F HN 0.573 nan 8.300 nan 0.000 0.520 30 T N -1.770 112.761 114.554 -0.038 0.000 2.937 30 T HA -0.063 4.288 4.350 0.000 0.000 0.260 30 T C 1.722 176.313 174.700 -0.181 0.000 1.051 30 T CA 1.219 63.234 62.100 -0.140 0.000 1.141 30 T CB -0.266 68.553 68.868 -0.081 0.000 0.879 30 T HN 0.129 nan 8.240 nan 0.000 0.459 31 S N 0.939 116.567 115.700 -0.120 0.000 2.851 31 S HA 0.249 4.719 4.470 0.000 0.000 0.227 31 S C -0.610 173.781 174.600 -0.348 0.000 0.958 31 S CA -0.064 57.893 58.200 -0.405 0.000 0.990 31 S CB -0.428 62.574 63.200 -0.330 0.000 0.790 31 S HN 0.440 nan 8.310 nan 0.000 0.509 32 Y N -1.635 118.626 120.300 -0.064 0.000 2.597 32 Y HA 0.425 4.975 4.550 0.000 0.000 0.340 32 Y C -1.037 174.917 175.900 0.090 0.000 1.097 32 Y CA -1.515 56.663 58.100 0.130 0.000 1.037 32 Y CB 1.035 39.640 38.460 0.242 0.000 1.305 32 Y HN 0.163 nan 8.280 nan 0.000 0.463 33 W N 2.795 124.335 121.300 0.400 0.000 2.417 33 W HA 0.617 5.277 4.660 0.000 0.000 0.317 33 W C -0.558 176.198 176.519 0.396 0.000 1.121 33 W CA -0.507 57.048 57.345 0.350 0.000 1.208 33 W CB 1.449 31.209 29.460 0.500 0.000 1.253 33 W HN 0.222 nan 8.180 nan 0.000 0.533 34 M N 4.726 124.622 119.600 0.494 0.000 2.114 34 M HA 0.305 4.785 4.480 0.000 0.000 0.332 34 M C -0.732 175.790 176.300 0.369 0.000 1.014 34 M CA -0.202 55.311 55.300 0.354 0.000 0.956 34 M CB 0.384 33.093 32.600 0.181 0.000 1.551 34 M HN 0.385 nan 8.290 nan 0.000 0.427 35 H N 2.287 121.433 119.070 0.127 0.000 2.559 35 H HA 0.477 5.034 4.556 0.000 0.000 0.343 35 H C -1.402 173.798 175.328 -0.213 0.000 1.209 35 H CA -0.495 55.629 56.048 0.127 0.000 1.287 35 H CB 1.367 31.266 29.762 0.228 0.000 1.650 35 H HN 0.658 nan 8.280 nan 0.000 0.567 36 W N 0.626 121.938 121.300 0.021 0.000 2.883 36 W HA 0.443 5.104 4.660 0.000 0.000 0.335 36 W C -1.156 175.324 176.519 -0.064 0.000 1.083 36 W CA -0.429 56.899 57.345 -0.028 0.000 1.233 36 W CB 1.575 30.994 29.460 -0.069 0.000 1.412 36 W HN 0.156 nan 8.180 nan 0.000 0.490 37 V N 2.747 122.821 119.914 0.267 0.000 2.735 37 V HA 0.520 4.641 4.120 0.000 0.000 0.310 37 V C -0.407 175.879 176.094 0.321 0.000 1.061 37 V CA -1.530 60.920 62.300 0.249 0.000 0.913 37 V CB 1.793 33.793 31.823 0.296 0.000 1.005 37 V HN 0.433 nan 8.190 nan 0.000 0.428 38 K N 2.950 123.464 120.400 0.190 0.000 2.207 38 K HA 0.682 5.002 4.320 0.000 0.000 0.255 38 K C -1.006 175.638 176.600 0.073 0.000 0.941 38 K CA -0.608 55.711 56.287 0.055 0.000 0.825 38 K CB 1.905 34.485 32.500 0.133 0.000 1.119 38 K HN 0.790 nan 8.250 nan 0.000 0.430 39 Q N 3.771 123.551 119.800 -0.032 0.000 2.269 39 Q HA 0.272 4.613 4.340 0.000 0.000 0.263 39 Q C -1.116 174.877 176.000 -0.012 0.000 0.983 39 Q CA -0.920 54.914 55.803 0.053 0.000 0.777 39 Q CB 1.212 30.057 28.738 0.180 0.000 1.273 39 Q HN 0.521 nan 8.270 nan 0.000 0.440 40 R N 2.957 123.473 120.500 0.027 0.000 2.560 40 R HA 0.386 4.726 4.340 0.000 0.000 0.270 40 R C -2.399 173.923 176.300 0.038 0.000 1.074 40 R CA -2.109 54.008 56.100 0.027 0.000 1.140 40 R CB -0.003 30.328 30.300 0.052 0.000 1.073 40 R HN 0.525 nan 8.270 nan 0.000 0.527 41 P HA -0.016 nan 4.420 nan 0.000 0.256 41 P C 0.379 177.707 177.300 0.048 0.000 1.189 41 P CA 1.075 64.205 63.100 0.049 0.000 0.808 41 P CB -0.008 31.727 31.700 0.060 0.000 0.793 42 G N 1.577 110.405 108.800 0.045 0.000 2.160 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 42 G C 0.130 175.054 174.900 0.040 0.000 1.008 42 G CA -0.134 44.990 45.100 0.041 0.000 0.724 42 G HN 0.520 nan 8.290 nan 0.000 0.514 43 Q N -0.710 119.116 119.800 0.045 0.000 2.333 43 Q HA 0.731 5.071 4.340 0.000 0.000 0.266 43 Q C 1.065 177.095 176.000 0.050 0.000 1.053 43 Q CA 0.360 56.192 55.803 0.049 0.000 0.890 43 Q CB 1.181 29.953 28.738 0.058 0.000 1.337 43 Q HN 0.571 nan 8.270 nan 0.000 0.474 44 G N -0.138 108.695 108.800 0.055 0.000 2.553 44 G HA2 0.422 4.383 3.960 0.000 0.000 0.278 44 G HA3 0.422 4.383 3.960 0.000 0.000 0.278 44 G C -0.835 174.109 174.900 0.073 0.000 1.349 44 G CA -0.564 44.567 45.100 0.053 0.000 1.037 44 G HN 0.493 nan 8.290 nan 0.000 0.508 45 L N -0.217 121.050 121.223 0.074 0.000 2.334 45 L HA 0.486 4.826 4.340 0.000 0.000 0.277 45 L C 0.217 177.181 176.870 0.157 0.000 1.075 45 L CA -0.308 54.598 54.840 0.110 0.000 0.804 45 L CB 1.469 43.577 42.059 0.083 0.000 1.174 45 L HN 0.618 nan 8.230 nan 0.000 0.438 46 E N 1.935 122.249 120.200 0.190 0.000 2.256 46 E HA 0.186 4.536 4.350 0.000 0.000 0.268 46 E C -1.697 175.041 176.600 0.230 0.000 0.877 46 E CA -0.806 55.730 56.400 0.227 0.000 0.757 46 E CB 1.585 31.434 29.700 0.248 0.000 1.183 46 E HN 0.457 nan 8.360 nan 0.000 0.418 47 W N 5.951 127.289 121.300 0.064 0.000 2.238 47 W HA 0.311 4.972 4.660 0.000 0.000 0.321 47 W C -0.243 176.197 176.519 -0.131 0.000 1.293 47 W CA -0.179 57.171 57.345 0.008 0.000 1.204 47 W CB 0.599 30.095 29.460 0.060 0.000 1.167 47 W HN 0.677 nan 8.180 nan 0.000 0.553 48 I N 3.275 123.317 120.570 -0.880 0.000 3.341 48 I HA 0.474 4.645 4.170 0.000 0.000 0.243 48 I C 1.248 176.617 176.117 -1.248 0.000 1.094 48 I CA 0.446 61.058 61.300 -1.147 0.000 1.507 48 I CB -0.192 37.272 38.000 -0.895 0.000 1.441 48 I HN 0.508 nan 8.210 nan 0.000 0.465 49 G N -0.124 107.911 108.800 -1.276 0.000 2.548 49 G HA2 0.725 4.685 3.960 0.000 0.000 0.301 49 G HA3 0.725 4.685 3.960 0.000 0.000 0.301 49 G C -2.099 172.457 174.900 -0.573 0.000 1.349 49 G CA 0.139 44.539 45.100 -1.167 0.000 0.792 49 G HN 0.414 nan 8.290 nan 0.000 0.481 50 A N -0.979 121.620 122.820 -0.368 0.000 2.594 50 A HA 0.925 5.246 4.320 0.000 0.000 0.291 50 A C -0.817 176.903 177.584 0.227 0.000 1.105 50 A CA -0.166 51.812 52.037 -0.098 0.000 0.694 50 A CB 1.555 20.165 19.000 -0.649 0.000 1.291 50 A HN 1.827 nan 8.150 nan 0.000 0.410 51 I N -0.971 119.818 120.570 0.365 0.000 3.848 51 I HA 0.623 4.794 4.170 0.000 0.000 0.280 51 I C -2.507 173.390 176.117 -0.365 0.000 1.127 51 I CA -1.782 59.548 61.300 0.051 0.000 1.295 51 I CB 2.363 40.384 38.000 0.034 0.000 1.270 51 I HN 0.428 nan 8.210 nan 0.000 0.418 52 P HA 0.302 nan 4.420 nan 0.000 0.342 52 P C 0.178 177.344 177.300 -0.224 0.000 1.328 52 P CA 0.195 63.081 63.100 -0.357 0.000 1.283 52 P CB 1.563 32.758 31.700 -0.841 0.000 1.646 53 G N 2.014 110.659 108.800 -0.257 0.000 2.624 53 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 53 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 53 G C 1.033 175.863 174.900 -0.117 0.000 1.274 53 G CA 0.671 45.671 45.100 -0.166 0.000 0.856 53 G HN 0.295 nan 8.290 nan 0.000 0.555 54 N N -0.931 117.690 118.700 -0.132 0.000 2.336 54 N HA 0.159 4.900 4.740 0.000 0.000 0.189 54 N C 0.647 176.111 175.510 -0.077 0.000 1.113 54 N CA 0.765 53.767 53.050 -0.080 0.000 0.858 54 N CB 0.564 39.016 38.487 -0.059 0.000 0.970 54 N HN 0.116 nan 8.380 nan 0.000 0.471 55 S N -0.804 114.825 115.700 -0.118 0.000 3.561 55 S HA -0.158 4.312 4.470 0.000 0.000 0.318 55 S C -0.677 173.880 174.600 -0.073 0.000 1.181 55 S CA 0.759 58.907 58.200 -0.088 0.000 0.916 55 S CB -1.516 61.668 63.200 -0.027 0.000 0.966 55 S HN 0.576 nan 8.310 nan 0.000 0.550 56 D N 1.737 122.067 120.400 -0.117 0.000 2.344 56 D HA 0.547 5.188 4.640 0.000 0.000 0.244 56 D C 0.846 177.152 176.300 0.011 0.000 1.134 56 D CA 0.654 54.642 54.000 -0.019 0.000 0.930 56 D CB 1.063 41.884 40.800 0.035 0.000 1.175 56 D HN 0.515 nan 8.370 nan 0.000 0.437 57 T N -2.882 111.755 114.554 0.138 0.000 2.887 57 T HA 0.673 5.024 4.350 0.000 0.000 0.292 57 T C -0.676 174.107 174.700 0.139 0.000 1.087 57 T CA -0.929 61.243 62.100 0.120 0.000 1.009 57 T CB 1.753 70.579 68.868 -0.069 0.000 1.203 57 T HN 0.132 nan 8.240 nan 0.000 0.518 58 S N 0.443 116.099 115.700 -0.073 0.000 2.689 58 S HA 0.608 5.078 4.470 0.000 0.000 0.274 58 S C -1.988 172.458 174.600 -0.257 0.000 1.176 58 S CA -0.705 57.478 58.200 -0.028 0.000 1.014 58 S CB 0.277 63.499 63.200 0.037 0.000 1.071 58 S HN 0.627 nan 8.310 nan 0.000 0.478 59 Y N 2.506 122.824 120.300 0.031 0.000 2.567 59 Y HA 0.540 5.090 4.550 0.000 0.000 0.333 59 Y C 0.524 176.412 175.900 -0.020 0.000 1.106 59 Y CA -0.965 57.066 58.100 -0.116 0.000 1.157 59 Y CB 0.973 39.412 38.460 -0.035 0.000 1.277 59 Y HN 0.674 nan 8.280 nan 0.000 0.490 60 N N 1.631 120.382 118.700 0.086 0.000 2.422 60 N HA 0.018 4.759 4.740 0.000 0.000 0.264 60 N C 0.723 176.395 175.510 0.269 0.000 1.063 60 N CA 0.020 53.225 53.050 0.258 0.000 0.959 60 N CB 1.100 39.741 38.487 0.257 0.000 1.087 60 N HN 0.599 nan 8.380 nan 0.000 0.483 61 Q N 2.037 121.966 119.800 0.216 0.000 2.344 61 Q HA -0.212 4.128 4.340 0.000 0.000 0.212 61 Q C 0.879 176.931 176.000 0.087 0.000 0.991 61 Q CA 1.266 57.149 55.803 0.134 0.000 0.897 61 Q CB 0.174 28.976 28.738 0.106 0.000 0.915 61 Q HN 0.584 nan 8.270 nan 0.000 0.438 62 K N -0.557 119.911 120.400 0.115 0.000 2.137 62 K HA -0.012 4.308 4.320 0.000 0.000 0.202 62 K C 1.311 177.819 176.600 -0.152 0.000 1.052 62 K CA 0.574 56.845 56.287 -0.027 0.000 0.961 62 K CB -0.046 32.430 32.500 -0.041 0.000 0.741 62 K HN 0.155 nan 8.250 nan 0.000 0.452 63 F N 1.729 121.680 119.950 0.001 0.000 2.731 63 F HA 0.141 4.669 4.527 0.000 0.000 0.304 63 F C 0.386 176.103 175.800 -0.138 0.000 1.133 63 F CA 0.182 58.161 58.000 -0.036 0.000 1.380 63 F CB 0.060 39.056 39.000 -0.007 0.000 1.079 63 F HN -0.356 nan 8.300 nan 0.000 0.550 64 K N 0.416 120.784 120.400 -0.054 0.000 2.285 64 K HA 0.437 4.757 4.320 0.000 0.000 0.286 64 K C 1.032 177.524 176.600 -0.180 0.000 1.072 64 K CA 0.514 56.665 56.287 -0.227 0.000 0.913 64 K CB 0.722 33.129 32.500 -0.155 0.000 1.067 64 K HN 0.327 nan 8.250 nan 0.000 0.479 65 G N 2.922 111.593 108.800 -0.214 0.000 2.259 65 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 65 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 65 G C 0.969 175.797 174.900 -0.120 0.000 1.001 65 G CA 0.411 45.424 45.100 -0.146 0.000 0.627 65 G HN 0.549 nan 8.290 nan 0.000 0.501 66 K N 1.158 121.491 120.400 -0.112 0.000 2.190 66 K HA 0.716 5.036 4.320 0.000 0.000 0.202 66 K C 1.255 177.828 176.600 -0.045 0.000 1.045 66 K CA 1.593 57.836 56.287 -0.074 0.000 0.976 66 K CB -0.065 32.380 32.500 -0.092 0.000 0.849 66 K HN 1.021 nan 8.250 nan 0.000 0.468 67 A N 1.058 123.872 122.820 -0.010 0.000 2.312 67 A HA 0.604 4.924 4.320 0.000 0.000 0.326 67 A C -1.207 176.335 177.584 -0.070 0.000 1.172 67 A CA -0.554 51.476 52.037 -0.013 0.000 0.821 67 A CB 0.639 19.704 19.000 0.109 0.000 1.166 67 A HN 0.245 nan 8.150 nan 0.000 0.493 68 K N 2.555 122.921 120.400 -0.056 0.000 2.579 68 K HA 0.430 4.750 4.320 0.000 0.000 0.250 68 K C -1.299 175.314 176.600 0.021 0.000 0.952 68 K CA -0.515 55.770 56.287 -0.005 0.000 0.857 68 K CB 1.660 34.130 32.500 -0.049 0.000 1.123 68 K HN 0.467 nan 8.250 nan 0.000 0.433 69 L N 1.827 123.145 121.223 0.158 0.000 2.357 69 L HA 0.532 4.872 4.340 0.000 0.000 0.273 69 L C 0.402 177.330 176.870 0.096 0.000 1.080 69 L CA 0.253 55.130 54.840 0.062 0.000 0.803 69 L CB 1.563 43.639 42.059 0.029 0.000 1.174 69 L HN 0.721 nan 8.230 nan 0.000 0.443 70 T N 1.572 116.205 114.554 0.132 0.000 2.769 70 T HA 0.815 5.165 4.350 0.000 0.000 0.306 70 T C -1.903 172.970 174.700 0.288 0.000 1.400 70 T CA -0.293 61.900 62.100 0.156 0.000 1.007 70 T CB 1.886 70.808 68.868 0.090 0.000 1.392 70 T HN 0.774 nan 8.240 nan 0.000 0.500 71 A N 1.576 124.563 122.820 0.278 0.000 2.500 71 A HA 0.542 4.862 4.320 0.000 0.000 0.288 71 A C -0.443 177.349 177.584 0.347 0.000 1.045 71 A CA -0.348 51.934 52.037 0.408 0.000 0.830 71 A CB 0.583 19.797 19.000 0.358 0.000 1.337 71 A HN 1.549 nan 8.150 nan 0.000 0.400 72 V N 2.385 122.531 119.914 0.385 0.000 2.153 72 V HA 0.288 4.408 4.120 0.000 0.000 0.250 72 V C 1.415 177.630 176.094 0.202 0.000 1.334 72 V CA 0.910 63.347 62.300 0.228 0.000 1.249 72 V CB -0.824 31.110 31.823 0.185 0.000 1.371 72 V HN 1.253 nan 8.190 nan 0.000 0.498 73 T N 3.365 118.105 114.554 0.311 0.000 2.736 73 T HA -0.317 4.033 4.350 0.000 0.000 0.265 73 T C 1.896 176.671 174.700 0.126 0.000 1.031 73 T CA 3.065 65.396 62.100 0.386 0.000 1.155 73 T CB -0.393 68.629 68.868 0.256 0.000 0.849 73 T HN 1.219 nan 8.240 nan 0.000 0.471 74 S N -0.107 115.627 115.700 0.057 0.000 2.555 74 S HA 0.371 4.841 4.470 0.000 0.000 0.230 74 S C 1.702 176.265 174.600 -0.061 0.000 0.978 74 S CA 0.635 58.834 58.200 -0.000 0.000 0.934 74 S CB -0.218 62.987 63.200 0.008 0.000 0.766 74 S HN 0.756 nan 8.310 nan 0.000 0.533 75 A N 0.123 122.874 122.820 -0.114 0.000 2.571 75 A HA 0.679 4.999 4.320 0.000 0.000 0.274 75 A C 0.860 178.222 177.584 -0.370 0.000 1.196 75 A CA 0.080 52.020 52.037 -0.161 0.000 0.957 75 A CB -0.158 18.811 19.000 -0.053 0.000 1.150 75 A HN 0.482 nan 8.150 nan 0.000 0.539 76 S N 0.561 115.849 115.700 -0.687 0.000 3.559 76 S HA -0.135 4.336 4.470 0.000 0.000 0.369 76 S C 0.141 174.022 174.600 -1.199 0.000 0.987 76 S CA 1.273 58.643 58.200 -1.384 0.000 1.187 76 S CB -1.456 61.325 63.200 -0.699 0.000 0.914 76 S HN 0.785 nan 8.310 nan 0.000 0.480 77 T N 0.962 114.953 114.554 -0.938 0.000 2.912 77 T HA 0.735 5.086 4.350 0.000 0.000 0.299 77 T C -0.278 174.355 174.700 -0.113 0.000 1.052 77 T CA 0.040 61.875 62.100 -0.441 0.000 0.996 77 T CB 2.005 70.659 68.868 -0.357 0.000 1.070 77 T HN 0.501 nan 8.240 nan 0.000 0.465 78 A N 2.377 125.176 122.820 -0.035 0.000 2.355 78 A HA 0.908 5.228 4.320 0.000 0.000 0.324 78 A C -1.699 175.921 177.584 0.060 0.000 1.117 78 A CA -0.730 51.470 52.037 0.271 0.000 0.785 78 A CB 0.958 20.254 19.000 0.494 0.000 1.254 78 A HN 0.822 nan 8.150 nan 0.000 0.453 79 Y N 0.028 120.506 120.300 0.296 0.000 2.536 79 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 79 Y C -0.030 175.750 175.900 -0.199 0.000 1.000 79 Y CA -0.790 57.371 58.100 0.102 0.000 1.051 79 Y CB 2.435 40.916 38.460 0.034 0.000 1.259 79 Y HN 0.739 nan 8.280 nan 0.000 0.468 80 M N 2.309 121.691 119.600 -0.364 0.000 2.326 80 M HA 0.460 4.940 4.480 0.000 0.000 0.292 80 M C -1.777 174.298 176.300 -0.376 0.000 1.081 80 M CA -0.266 54.639 55.300 -0.659 0.000 0.919 80 M CB 2.200 33.881 32.600 -1.532 0.000 1.634 80 M HN 0.867 nan 8.290 nan 0.000 0.451 81 E N 4.204 124.252 120.200 -0.253 0.000 2.263 81 E HA 0.856 5.206 4.350 0.000 0.000 0.264 81 E C -1.891 174.611 176.600 -0.164 0.000 0.923 81 E CA -0.709 55.589 56.400 -0.171 0.000 0.802 81 E CB 2.040 31.678 29.700 -0.103 0.000 1.228 81 E HN 0.806 nan 8.360 nan 0.000 0.417 82 L N 0.900 122.118 121.223 -0.009 0.000 2.710 82 L HA 0.496 4.837 4.340 0.000 0.000 0.260 82 L C -0.807 176.070 176.870 0.012 0.000 0.993 82 L CA -0.685 54.160 54.840 0.008 0.000 0.877 82 L CB 2.432 44.502 42.059 0.020 0.000 1.461 82 L HN 0.852 nan 8.230 nan 0.000 0.413 83 T N -3.999 110.570 114.554 0.026 0.000 2.731 83 T HA 0.220 4.571 4.350 0.000 0.000 0.300 83 T C 0.370 175.095 174.700 0.042 0.000 1.283 83 T CA -0.413 61.701 62.100 0.023 0.000 1.005 83 T CB 1.286 70.159 68.868 0.009 0.000 1.420 83 T HN 0.685 nan 8.240 nan 0.000 0.503 84 N N 0.674 119.393 118.700 0.033 0.000 2.223 84 N HA -0.167 4.573 4.740 0.000 0.000 0.185 84 N C 1.013 176.558 175.510 0.058 0.000 1.016 84 N CA 1.367 54.444 53.050 0.043 0.000 0.863 84 N CB -0.403 38.099 38.487 0.025 0.000 0.983 84 N HN 0.808 nan 8.380 nan 0.000 0.429 85 E N 0.113 120.343 120.200 0.049 0.000 2.516 85 E HA -0.042 4.308 4.350 0.000 0.000 0.199 85 E C 0.414 177.073 176.600 0.097 0.000 1.069 85 E CA 0.261 56.696 56.400 0.059 0.000 0.876 85 E CB 0.064 29.784 29.700 0.034 0.000 0.843 85 E HN 0.421 nan 8.360 nan 0.000 0.530 86 D N 0.390 120.860 120.400 0.117 0.000 2.346 86 D HA 0.013 4.653 4.640 0.000 0.000 0.206 86 D C 0.087 176.533 176.300 0.243 0.000 1.001 86 D CA 0.277 54.395 54.000 0.197 0.000 0.871 86 D CB 0.343 41.234 40.800 0.152 0.000 0.943 86 D HN -0.074 nan 8.370 nan 0.000 0.518 87 S N 0.884 116.682 115.700 0.163 0.000 2.509 87 S HA 0.425 4.895 4.470 0.000 0.000 0.287 87 S C 0.345 175.007 174.600 0.103 0.000 1.248 87 S CA -0.226 58.065 58.200 0.151 0.000 1.089 87 S CB 1.054 64.328 63.200 0.124 0.000 0.900 87 S HN 0.358 nan 8.310 nan 0.000 0.496 88 A N 3.263 126.124 122.820 0.067 0.000 2.428 88 A HA 0.627 4.947 4.320 0.000 0.000 0.304 88 A C -1.590 175.872 177.584 -0.204 0.000 1.085 88 A CA -0.701 51.273 52.037 -0.106 0.000 0.605 88 A CB 0.550 19.404 19.000 -0.243 0.000 1.393 88 A HN 0.526 nan 8.150 nan 0.000 0.541 89 V N 0.775 120.501 119.914 -0.314 0.000 2.417 89 V HA 0.543 4.663 4.120 0.000 0.000 0.291 89 V C -1.468 174.338 176.094 -0.481 0.000 1.024 89 V CA -0.188 61.931 62.300 -0.301 0.000 0.861 89 V CB 0.962 32.637 31.823 -0.246 0.000 0.985 89 V HN 0.645 nan 8.190 nan 0.000 0.436 90 Y N 4.331 124.594 120.300 -0.062 0.000 2.331 90 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 90 Y C -0.327 175.569 175.900 -0.006 0.000 0.992 90 Y CA -0.585 57.570 58.100 0.092 0.000 1.121 90 Y CB 1.193 39.796 38.460 0.238 0.000 1.184 90 Y HN 0.526 nan 8.280 nan 0.000 0.469 91 Y N 1.775 122.251 120.300 0.293 0.000 2.457 91 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 91 Y C 0.127 175.973 175.900 -0.090 0.000 1.119 91 Y CA -1.284 56.919 58.100 0.172 0.000 1.143 91 Y CB 1.397 40.060 38.460 0.338 0.000 1.230 91 Y HN 0.682 nan 8.280 nan 0.000 0.469 92 c N 0.264 118.766 118.600 -0.163 0.000 2.369 92 c HA 0.886 5.457 4.570 0.000 0.000 0.322 92 c C -0.193 173.653 174.090 -0.406 0.000 1.258 92 c CA -0.605 55.356 56.329 -0.615 0.000 1.487 92 c CB 0.527 42.401 42.510 -1.059 0.000 2.165 92 c HN 0.906 nan 8.230 nan 0.000 0.483 93 T N 2.026 116.262 114.554 -0.529 0.000 2.896 93 T HA 0.736 5.086 4.350 0.000 0.000 0.297 93 T C -0.499 174.086 174.700 -0.192 0.000 1.108 93 T CA -0.552 61.203 62.100 -0.575 0.000 1.004 93 T CB 1.376 69.315 68.868 -1.548 0.000 1.159 93 T HN 1.063 nan 8.240 nan 0.000 0.499 94 R N 1.985 122.463 120.500 -0.036 0.000 2.573 94 R HA 0.694 5.034 4.340 0.000 0.000 0.272 94 R C -1.048 175.508 176.300 0.427 0.000 1.009 94 R CA -0.972 55.249 56.100 0.202 0.000 1.059 94 R CB 1.277 31.541 30.300 -0.060 0.000 1.112 94 R HN 0.598 nan 8.270 nan 0.000 0.517 95 W N 2.905 124.442 121.300 0.394 0.000 3.097 95 W HA 0.352 5.012 4.660 0.001 0.000 0.335 95 W C -2.910 173.867 176.519 0.431 0.000 1.114 95 W CA -2.638 54.859 57.345 0.254 0.000 1.231 95 W CB 1.943 31.388 29.460 -0.024 0.000 1.388 95 W HN 0.496 nan 8.180 nan 0.000 0.485 96 P HA -0.097 nan 4.420 nan 0.000 0.269 96 P C -0.376 177.120 177.300 0.328 0.000 1.211 96 P CA 0.895 63.979 63.100 -0.027 0.000 0.781 96 P CB 0.298 31.872 31.700 -0.210 0.000 0.877 97 H N 1.708 120.808 119.070 0.050 0.000 2.581 97 H HA 0.187 4.743 4.556 0.000 0.000 0.308 97 H C -0.580 174.872 175.328 0.207 0.000 1.040 97 H CA -1.136 55.054 56.048 0.236 0.000 1.231 97 H CB -0.586 29.222 29.762 0.078 0.000 1.396 97 H HN 0.349 nan 8.280 nan 0.000 0.467 98 Y N 4.846 125.156 120.300 0.018 0.000 2.646 98 Y HA -0.269 4.281 4.550 0.001 0.000 0.409 98 Y C -0.242 175.554 175.900 -0.172 0.000 1.256 98 Y CA 1.040 59.111 58.100 -0.048 0.000 1.671 98 Y CB -0.631 37.850 38.460 0.035 0.000 1.140 98 Y HN 0.799 nan 8.280 nan 0.000 0.482 99 Y N 4.428 124.325 120.300 -0.672 0.000 2.731 99 Y HA 0.221 4.772 4.550 0.000 0.000 0.269 99 Y C 0.123 175.689 175.900 -0.558 0.000 1.156 99 Y CA -0.467 57.239 58.100 -0.657 0.000 1.191 99 Y CB 0.191 38.339 38.460 -0.519 0.000 1.382 99 Y HN 0.286 nan 8.280 nan 0.000 0.477 100 F N 2.553 122.505 119.950 0.002 0.000 2.499 100 F HA 0.112 4.639 4.527 0.000 0.000 0.353 100 F C 1.057 176.881 175.800 0.040 0.000 1.196 100 F CA -0.659 57.350 58.000 0.015 0.000 1.244 100 F CB 0.258 39.260 39.000 0.004 0.000 1.577 100 F HN 0.175 nan 8.300 nan 0.000 0.614 101 D N 1.924 122.390 120.400 0.110 0.000 2.286 101 D HA -0.245 4.395 4.640 0.000 0.000 0.197 101 D C 0.177 176.548 176.300 0.119 0.000 1.015 101 D CA 2.037 56.106 54.000 0.115 0.000 0.871 101 D CB 0.021 40.931 40.800 0.182 0.000 1.044 101 D HN 0.213 nan 8.370 nan 0.000 0.459 102 Y N -2.201 118.099 120.300 -0.001 0.000 2.528 102 Y HA 0.445 4.995 4.550 0.000 0.000 0.335 102 Y C -0.302 175.637 175.900 0.065 0.000 1.093 102 Y CA -0.855 57.294 58.100 0.082 0.000 1.134 102 Y CB 1.212 39.651 38.460 -0.036 0.000 1.253 102 Y HN -0.014 nan 8.280 nan 0.000 0.478 103 W N -0.344 121.025 121.300 0.115 0.000 2.882 103 W HA 0.692 5.353 4.660 0.001 0.000 0.345 103 W C 0.094 176.673 176.519 0.098 0.000 1.125 103 W CA -1.305 56.081 57.345 0.070 0.000 1.167 103 W CB 1.424 30.886 29.460 0.003 0.000 1.431 103 W HN 0.668 nan 8.180 nan 0.000 0.543 104 G N 0.868 109.870 108.800 0.336 0.000 2.477 104 G HA2 0.310 4.270 3.960 0.000 0.000 0.304 104 G HA3 0.310 4.270 3.960 0.000 0.000 0.304 104 G C 0.516 175.610 174.900 0.323 0.000 1.175 104 G CA -0.474 44.765 45.100 0.232 0.000 0.907 104 G HN 0.485 nan 8.290 nan 0.000 0.509 105 Q N 0.245 120.163 119.800 0.196 0.000 2.437 105 Q HA 0.144 4.484 4.340 0.000 0.000 0.210 105 Q C 0.926 176.978 176.000 0.086 0.000 0.972 105 Q CA 0.879 56.788 55.803 0.176 0.000 0.903 105 Q CB -0.652 28.143 28.738 0.095 0.000 0.967 105 Q HN 1.790 nan 8.270 nan 0.000 0.486 106 G N 0.588 109.376 108.800 -0.020 0.000 2.722 106 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 106 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 106 G C -0.824 173.977 174.900 -0.165 0.000 1.282 106 G CA -0.058 44.813 45.100 -0.381 0.000 0.817 106 G HN 0.485 nan 8.290 nan 0.000 0.605 107 T N 0.610 115.121 114.554 -0.071 0.000 2.807 107 T HA 0.729 5.079 4.350 0.000 0.000 0.279 107 T C 0.490 175.228 174.700 0.064 0.000 0.993 107 T CA 0.447 62.568 62.100 0.036 0.000 0.970 107 T CB 1.312 70.252 68.868 0.121 0.000 0.950 107 T HN 0.964 nan 8.240 nan 0.000 0.441 108 T N 5.086 119.667 114.554 0.045 0.000 2.856 108 T HA 0.549 4.899 4.350 0.000 0.000 0.292 108 T C -0.605 174.166 174.700 0.119 0.000 0.980 108 T CA -0.451 61.685 62.100 0.061 0.000 1.091 108 T CB 0.762 69.643 68.868 0.020 0.000 0.936 108 T HN 0.572 nan 8.240 nan 0.000 0.503 109 L N 3.594 124.922 121.223 0.176 0.000 2.349 109 L HA 0.582 4.922 4.340 0.000 0.000 0.278 109 L C -0.550 176.420 176.870 0.167 0.000 0.996 109 L CA -0.076 54.880 54.840 0.193 0.000 0.825 109 L CB 1.783 44.025 42.059 0.304 0.000 1.243 109 L HN 0.575 nan 8.230 nan 0.000 0.412 110 T N 4.676 119.317 114.554 0.145 0.000 2.809 110 T HA 0.421 4.771 4.350 0.000 0.000 0.296 110 T C -0.462 174.346 174.700 0.180 0.000 1.015 110 T CA -0.385 61.816 62.100 0.169 0.000 0.954 110 T CB 1.148 70.121 68.868 0.176 0.000 0.950 110 T HN 0.321 nan 8.240 nan 0.000 0.450 111 V N 3.759 123.768 119.914 0.158 0.000 2.356 111 V HA 0.608 4.728 4.120 0.000 0.000 0.258 111 V C 0.346 176.511 176.094 0.119 0.000 1.065 111 V CA -0.178 62.197 62.300 0.125 0.000 0.935 111 V CB 0.285 32.164 31.823 0.094 0.000 1.061 111 V HN 0.932 nan 8.190 nan 0.000 0.484 112 S N 3.061 118.841 115.700 0.134 0.000 2.548 112 S HA 0.344 4.814 4.470 0.000 0.000 0.278 112 S C 0.435 175.045 174.600 0.016 0.000 1.150 112 S CA 0.062 58.300 58.200 0.062 0.000 0.907 112 S CB 2.081 65.347 63.200 0.111 0.000 1.108 112 S HN 0.867 nan 8.310 nan 0.000 0.459 113 S N 2.879 118.534 115.700 -0.075 0.000 2.597 113 S HA 0.536 5.006 4.470 0.000 0.000 0.224 113 S C 0.818 175.318 174.600 -0.166 0.000 0.955 113 S CA 0.116 58.274 58.200 -0.070 0.000 0.933 113 S CB -0.124 63.045 63.200 -0.051 0.000 0.788 113 S HN 1.200 nan 8.310 nan 0.000 0.488 114 A N 2.469 125.052 122.820 -0.394 0.000 2.466 114 A HA 0.415 4.735 4.320 0.000 0.000 0.238 114 A C 0.480 177.830 177.584 -0.390 0.000 1.074 114 A CA -0.493 51.192 52.037 -0.586 0.000 0.774 114 A CB 0.119 18.398 19.000 -1.202 0.000 1.015 114 A HN 0.735 nan 8.150 nan 0.000 0.498 115 K N 0.907 121.194 120.400 -0.189 0.000 2.110 115 K HA 0.447 4.767 4.320 0.000 0.000 0.263 115 K C -0.585 176.134 176.600 0.199 0.000 0.975 115 K CA -0.377 55.927 56.287 0.028 0.000 0.895 115 K CB 0.679 33.192 32.500 0.021 0.000 1.060 115 K HN 0.427 nan 8.250 nan 0.000 0.448 116 T N 2.715 117.436 114.554 0.279 0.000 2.866 116 T HA 0.037 4.387 4.350 0.000 0.000 0.293 116 T C -0.520 174.324 174.700 0.240 0.000 1.005 116 T CA 0.324 62.608 62.100 0.306 0.000 1.162 116 T CB 0.073 69.036 68.868 0.158 0.000 0.968 116 T HN 0.616 nan 8.240 nan 0.000 0.530 117 T N 2.596 117.348 114.554 0.329 0.000 2.916 117 T HA 0.624 4.975 4.350 0.000 0.000 0.298 117 T C -0.030 174.893 174.700 0.373 0.000 1.031 117 T CA -0.763 61.502 62.100 0.275 0.000 0.993 117 T CB 1.650 70.659 68.868 0.235 0.000 1.045 117 T HN 0.718 nan 8.240 nan 0.000 0.454 118 A N 4.556 127.533 122.820 0.263 0.000 2.371 118 A HA 0.694 5.015 4.320 0.000 0.000 0.257 118 A C -2.202 175.499 177.584 0.195 0.000 1.089 118 A CA -1.337 50.873 52.037 0.287 0.000 0.794 118 A CB -0.184 18.904 19.000 0.147 0.000 1.029 118 A HN 0.561 nan 8.150 nan 0.000 0.488 119 P HA 0.250 nan 4.420 nan 0.000 0.277 119 P C -0.647 176.600 177.300 -0.087 0.000 1.240 119 P CA -0.266 62.827 63.100 -0.011 0.000 0.798 119 P CB 1.212 32.746 31.700 -0.275 0.000 0.979 120 S N 0.752 116.360 115.700 -0.153 0.000 2.429 120 S HA 0.330 4.800 4.470 0.000 0.000 0.302 120 S C 0.007 174.247 174.600 -0.600 0.000 1.115 120 S CA -0.599 57.391 58.200 -0.351 0.000 1.095 120 S CB 0.612 63.586 63.200 -0.378 0.000 0.987 120 S HN 0.191 nan 8.310 nan 0.000 0.474 121 V N 5.042 124.654 119.914 -0.504 0.000 2.370 121 V HA 0.399 4.519 4.120 0.000 0.000 0.279 121 V C -1.171 174.701 176.094 -0.370 0.000 1.029 121 V CA -0.557 61.502 62.300 -0.403 0.000 0.870 121 V CB 0.259 31.949 31.823 -0.221 0.000 0.984 121 V HN 0.732 nan 8.190 nan 0.000 0.451 122 Y N 5.363 125.666 120.300 0.006 0.000 2.393 122 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 122 Y C -2.348 173.573 175.900 0.035 0.000 0.988 122 Y CA -3.457 54.657 58.100 0.023 0.000 1.078 122 Y CB 1.525 40.003 38.460 0.029 0.000 1.203 122 Y HN 0.451 nan 8.280 nan 0.000 0.453 123 P HA 0.308 nan 4.420 nan 0.000 0.280 123 P C -0.919 176.469 177.300 0.147 0.000 1.244 123 P CA -0.226 62.973 63.100 0.165 0.000 0.784 123 P CB 0.783 32.574 31.700 0.152 0.000 0.913 124 L N 2.406 123.709 121.223 0.132 0.000 2.313 124 L HA 0.605 4.945 4.340 0.000 0.000 0.273 124 L C 0.269 177.155 176.870 0.026 0.000 1.028 124 L CA -0.694 54.195 54.840 0.082 0.000 0.871 124 L CB 1.019 43.129 42.059 0.085 0.000 1.242 124 L HN 0.350 nan 8.230 nan 0.000 0.434 125 A N 4.648 127.493 122.820 0.043 0.000 2.306 125 A HA 0.829 5.149 4.320 0.000 0.000 0.314 125 A C -2.309 175.289 177.584 0.023 0.000 1.164 125 A CA -1.338 50.723 52.037 0.040 0.000 0.822 125 A CB 0.336 19.436 19.000 0.167 0.000 1.130 125 A HN 0.417 nan 8.150 nan 0.000 0.496 126 P HA 0.364 nan 4.420 nan 0.000 0.271 126 P C -0.497 176.853 177.300 0.084 0.000 1.233 126 P CA -0.060 63.053 63.100 0.021 0.000 0.789 126 P CB 0.614 32.327 31.700 0.021 0.000 0.951 127 V N -2.611 117.338 119.914 0.057 0.000 3.181 127 V HA 0.407 4.527 4.120 0.000 0.000 0.308 127 V C -0.663 175.459 176.094 0.046 0.000 1.214 127 V CA -1.128 61.205 62.300 0.055 0.000 1.053 127 V CB 1.304 33.148 31.823 0.036 0.000 1.069 127 V HN 0.550 nan 8.190 nan 0.000 0.441 128 C N 2.173 121.497 119.300 0.041 0.000 2.517 128 C HA 0.542 5.003 4.460 0.000 0.000 0.403 128 C C 1.643 176.647 174.990 0.024 0.000 1.467 128 C CA 1.668 60.706 59.018 0.033 0.000 1.542 128 C CB -1.146 26.610 27.740 0.026 0.000 2.482 128 C HN 2.017 nan 8.230 nan 0.000 0.610 129 G N 2.965 111.778 108.800 0.022 0.000 2.229 129 G HA2 -0.148 3.813 3.960 0.000 0.000 0.189 129 G HA3 -0.148 3.813 3.960 0.000 0.000 0.189 129 G C 0.034 174.940 174.900 0.010 0.000 1.000 129 G CA 0.041 45.149 45.100 0.014 0.000 0.663 129 G HN 0.629 nan 8.290 nan 0.000 0.493 130 D N 1.799 122.206 120.400 0.012 0.000 2.460 130 D HA 0.320 4.960 4.640 0.000 0.000 0.229 130 D C 0.834 177.134 176.300 0.000 0.000 1.170 130 D CA 1.022 55.022 54.000 -0.001 0.000 0.827 130 D CB 0.392 41.185 40.800 -0.013 0.000 0.973 130 D HN 0.600 nan 8.370 nan 0.000 0.496 131 T N -2.035 112.527 114.554 0.012 0.000 2.848 131 T HA 0.671 5.022 4.350 0.000 0.000 0.285 131 T C -0.155 174.552 174.700 0.011 0.000 0.995 131 T CA -0.740 61.370 62.100 0.016 0.000 0.970 131 T CB 2.160 71.048 68.868 0.033 0.000 0.976 131 T HN -0.166 nan 8.240 nan 0.000 0.441 132 T N 1.576 116.135 114.554 0.008 0.000 2.879 132 T HA 0.727 5.077 4.350 0.000 0.000 0.290 132 T C 0.914 175.619 174.700 0.008 0.000 0.993 132 T CA -0.079 62.026 62.100 0.008 0.000 0.975 132 T CB 1.109 69.980 68.868 0.006 0.000 0.981 132 T HN 1.497 nan 8.240 nan 0.000 0.439 133 G N 3.072 111.878 108.800 0.009 0.000 2.574 133 G HA2 -0.307 3.654 3.960 0.000 0.000 0.286 133 G HA3 -0.307 3.654 3.960 0.000 0.000 0.286 133 G C 0.780 175.687 174.900 0.011 0.000 1.212 133 G CA 0.266 45.371 45.100 0.009 0.000 0.979 133 G HN 1.579 nan 8.290 nan 0.000 0.557 134 S N -0.106 115.600 115.700 0.010 0.000 2.583 134 S HA 0.581 5.051 4.470 0.000 0.000 0.239 134 S C 0.516 175.126 174.600 0.016 0.000 0.966 134 S CA 0.833 59.042 58.200 0.014 0.000 0.973 134 S CB 0.074 63.281 63.200 0.012 0.000 0.794 134 S HN 1.897 nan 8.310 nan 0.000 0.463 135 S N 0.273 115.979 115.700 0.010 0.000 2.568 135 S HA 0.799 5.270 4.470 0.000 0.000 0.302 135 S C -0.684 173.917 174.600 0.001 0.000 1.082 135 S CA -0.798 57.403 58.200 0.002 0.000 1.009 135 S CB 1.762 64.955 63.200 -0.012 0.000 1.069 135 S HN 0.279 nan 8.310 nan 0.000 0.500 136 V N 1.222 121.129 119.914 -0.011 0.000 2.769 136 V HA 0.739 4.859 4.120 0.000 0.000 0.312 136 V C -0.799 175.225 176.094 -0.116 0.000 1.061 136 V CA -0.213 62.068 62.300 -0.031 0.000 0.931 136 V CB 2.285 34.127 31.823 0.032 0.000 1.010 136 V HN 1.123 nan 8.190 nan 0.000 0.433 137 T N 7.380 121.852 114.554 -0.137 0.000 2.792 137 T HA 0.628 4.978 4.350 0.000 0.000 0.280 137 T C -0.454 174.089 174.700 -0.261 0.000 0.990 137 T CA -0.187 61.806 62.100 -0.178 0.000 0.960 137 T CB 0.937 69.752 68.868 -0.089 0.000 0.939 137 T HN 0.519 nan 8.240 nan 0.000 0.439 138 L N 1.680 122.685 121.223 -0.362 0.000 2.298 138 L HA 0.977 5.317 4.340 0.000 0.000 0.268 138 L C 0.692 177.436 176.870 -0.211 0.000 1.010 138 L CA -1.060 53.541 54.840 -0.397 0.000 0.812 138 L CB 1.796 43.484 42.059 -0.619 0.000 1.331 138 L HN 0.769 nan 8.230 nan 0.000 0.450 139 G N -1.091 107.693 108.800 -0.028 0.000 2.684 139 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 139 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 139 G C -2.289 172.843 174.900 0.388 0.000 1.425 139 G CA -0.352 44.866 45.100 0.196 0.000 0.822 139 G HN 0.626 nan 8.290 nan 0.000 0.482 140 c N 0.737 119.564 118.600 0.377 0.000 2.607 140 c HA 0.686 5.256 4.570 0.000 0.000 0.350 140 c C -1.143 173.020 174.090 0.122 0.000 1.101 140 c CA -0.709 55.736 56.329 0.194 0.000 1.282 140 c CB 0.190 42.674 42.510 -0.043 0.000 1.825 140 c HN 0.834 nan 8.230 nan 0.000 0.460 141 L N 7.143 128.431 121.223 0.108 0.000 2.287 141 L HA 0.779 5.119 4.340 0.000 0.000 0.287 141 L C -0.724 176.157 176.870 0.018 0.000 1.022 141 L CA 0.080 54.985 54.840 0.108 0.000 0.814 141 L CB 1.582 43.760 42.059 0.199 0.000 1.217 141 L HN 0.513 nan 8.230 nan 0.000 0.420 142 V N 5.991 125.911 119.914 0.010 0.000 2.326 142 V HA 0.550 4.671 4.120 0.000 0.000 0.281 142 V C -0.314 175.837 176.094 0.095 0.000 1.015 142 V CA -0.627 61.640 62.300 -0.055 0.000 0.823 142 V CB 0.989 32.728 31.823 -0.140 0.000 1.009 142 V HN 0.851 nan 8.190 nan 0.000 0.436 143 K N 2.374 122.818 120.400 0.072 0.000 2.477 143 K HA 0.842 5.162 4.320 0.000 0.000 0.255 143 K C 0.269 176.981 176.600 0.186 0.000 0.952 143 K CA -0.425 55.973 56.287 0.185 0.000 0.826 143 K CB 2.253 34.850 32.500 0.161 0.000 1.331 143 K HN 0.982 nan 8.250 nan 0.000 0.437 144 G N 1.261 110.173 108.800 0.187 0.000 2.291 144 G HA2 -0.218 3.742 3.960 0.000 0.000 0.271 144 G HA3 -0.218 3.742 3.960 0.000 0.000 0.271 144 G C -0.895 174.144 174.900 0.232 0.000 1.099 144 G CA 0.617 45.806 45.100 0.148 0.000 0.919 144 G HN 0.826 nan 8.290 nan 0.000 0.496 145 Y N -2.115 118.252 120.300 0.111 0.000 2.576 145 Y HA 0.891 5.441 4.550 0.001 0.000 0.346 145 Y C -0.759 175.358 175.900 0.362 0.000 1.018 145 Y CA -3.510 54.671 58.100 0.136 0.000 1.050 145 Y CB 1.561 39.915 38.460 -0.177 0.000 1.280 145 Y HN 0.612 nan 8.280 nan 0.000 0.474 146 F N 3.682 123.827 119.950 0.326 0.000 2.654 146 F HA 0.674 5.201 4.527 0.000 0.000 0.314 146 F C -3.141 172.883 175.800 0.374 0.000 1.116 146 F CA -1.795 56.388 58.000 0.305 0.000 1.017 146 F CB 2.383 41.488 39.000 0.176 0.000 1.285 146 F HN 0.490 nan 8.300 nan 0.000 0.448 147 P HA 0.310 nan 4.420 nan 0.000 0.314 147 P C -1.127 176.045 177.300 -0.214 0.000 1.306 147 P CA -0.340 62.256 63.100 -0.841 0.000 0.782 147 P CB 1.553 32.627 31.700 -1.044 0.000 1.337 148 E N 0.079 120.018 120.200 -0.435 0.000 2.392 148 E HA 0.235 4.585 4.350 0.000 0.000 0.256 148 E C -1.670 174.873 176.600 -0.094 0.000 1.145 148 E CA -1.032 55.200 56.400 -0.280 0.000 0.929 148 E CB -0.146 29.277 29.700 -0.461 0.000 0.998 148 E HN 0.462 nan 8.360 nan 0.000 0.442 149 P HA 0.409 nan 4.420 nan 0.000 0.330 149 P C -1.171 176.123 177.300 -0.009 0.000 1.274 149 P CA -0.526 62.558 63.100 -0.026 0.000 0.802 149 P CB 1.323 32.995 31.700 -0.047 0.000 1.384 150 V N -1.605 118.238 119.914 -0.118 0.000 3.049 150 V HA 0.510 4.630 4.120 0.000 0.000 0.309 150 V C -1.055 174.939 176.094 -0.167 0.000 1.148 150 V CA -0.389 61.758 62.300 -0.256 0.000 0.990 150 V CB 2.255 33.674 31.823 -0.674 0.000 1.039 150 V HN 0.619 nan 8.190 nan 0.000 0.430 151 T N 6.429 120.890 114.554 -0.155 0.000 2.779 151 T HA 0.631 4.981 4.350 0.000 0.000 0.280 151 T C -0.544 174.058 174.700 -0.163 0.000 0.987 151 T CA -0.082 61.944 62.100 -0.124 0.000 0.966 151 T CB 1.115 69.930 68.868 -0.088 0.000 0.933 151 T HN 0.653 nan 8.240 nan 0.000 0.442 161 S N -0.109 115.618 115.700 0.046 0.000 3.473 161 S HA -0.244 4.227 4.470 0.000 0.000 0.339 161 S C 1.315 175.931 174.600 0.027 0.000 1.148 161 S CA 1.481 59.691 58.200 0.018 0.000 0.969 161 S CB -1.283 61.927 63.200 0.016 0.000 0.936 161 S HN 1.009 nan 8.310 nan 0.000 0.530 162 G N -0.856 107.975 108.800 0.052 0.000 2.176 162 G HA2 -0.278 3.682 3.960 0.000 0.000 0.232 162 G HA3 -0.278 3.682 3.960 0.000 0.000 0.232 162 G C 0.522 175.455 174.900 0.055 0.000 0.986 162 G CA 0.406 45.537 45.100 0.052 0.000 0.643 162 G HN 0.886 nan 8.290 nan 0.000 0.522 163 S N -0.527 115.211 115.700 0.065 0.000 2.593 163 S HA 0.382 4.852 4.470 0.000 0.000 0.217 163 S C 0.651 175.285 174.600 0.057 0.000 0.966 163 S CA 0.247 58.479 58.200 0.052 0.000 0.914 163 S CB 0.220 63.450 63.200 0.050 0.000 0.776 163 S HN 0.470 nan 8.310 nan 0.000 0.523 164 L N 2.085 123.359 121.223 0.084 0.000 2.454 164 L HA 0.285 4.625 4.340 0.000 0.000 0.258 164 L C 0.539 177.447 176.870 0.062 0.000 1.025 164 L CA -0.187 54.690 54.840 0.062 0.000 0.901 164 L CB 1.158 43.267 42.059 0.083 0.000 1.210 164 L HN 0.211 nan 8.230 nan 0.000 0.457 165 S N -0.940 114.772 115.700 0.020 0.000 2.514 165 S HA 0.172 4.643 4.470 0.000 0.000 0.223 165 S C 0.813 175.387 174.600 -0.043 0.000 1.046 165 S CA -0.286 57.919 58.200 0.009 0.000 0.914 165 S CB 0.370 63.574 63.200 0.007 0.000 0.807 165 S HN 0.423 nan 8.310 nan 0.000 0.497 166 S N 1.654 117.319 115.700 -0.058 0.000 2.580 166 S HA 0.604 5.074 4.470 0.000 0.000 0.274 166 S C 0.879 175.398 174.600 -0.134 0.000 1.329 166 S CA 0.158 58.306 58.200 -0.086 0.000 1.036 166 S CB 0.370 63.532 63.200 -0.063 0.000 0.919 166 S HN 1.089 nan 8.310 nan 0.000 0.515 170 H N 2.366 121.420 119.070 -0.027 0.000 2.792 170 H HA 0.474 5.031 4.556 0.000 0.000 0.298 170 H C -0.407 174.840 175.328 -0.136 0.000 1.042 170 H CA -0.287 55.654 56.048 -0.180 0.000 1.300 170 H CB 1.996 31.623 29.762 -0.225 0.000 1.431 170 H HN 0.545 nan 8.280 nan 0.000 0.496 171 T N 5.197 119.717 114.554 -0.057 0.000 2.743 171 T HA 0.278 4.629 4.350 0.000 0.000 0.292 171 T C 0.203 174.853 174.700 -0.083 0.000 0.972 171 T CA -0.432 61.707 62.100 0.064 0.000 0.967 171 T CB -0.032 68.881 68.868 0.074 0.000 0.926 171 T HN 0.160 nan 8.240 nan 0.000 0.459 172 F N 3.781 123.797 119.950 0.110 0.000 2.375 172 F HA 0.419 4.946 4.527 0.000 0.000 0.333 172 F C -1.667 174.178 175.800 0.074 0.000 1.104 172 F CA -2.588 55.463 58.000 0.085 0.000 1.149 172 F CB -0.083 38.962 39.000 0.076 0.000 1.190 172 F HN 0.339 nan 8.300 nan 0.000 0.533 173 P HA 0.119 nan 4.420 nan 0.000 0.265 173 P C -0.921 176.484 177.300 0.176 0.000 1.187 173 P CA -0.153 63.039 63.100 0.153 0.000 0.766 173 P CB 0.422 32.197 31.700 0.126 0.000 0.820 174 A N 2.680 125.590 122.820 0.151 0.000 2.425 174 A HA 0.495 4.815 4.320 0.000 0.000 0.249 174 A C 0.284 177.998 177.584 0.217 0.000 1.084 174 A CA -0.119 52.033 52.037 0.192 0.000 0.781 174 A CB -0.143 18.950 19.000 0.155 0.000 1.019 174 A HN 0.455 nan 8.150 nan 0.000 0.490 175 V N 0.063 120.109 119.914 0.219 0.000 3.155 175 V HA 0.786 4.907 4.120 0.000 0.000 0.313 175 V C -0.663 175.492 176.094 0.100 0.000 1.162 175 V CA -1.207 61.192 62.300 0.164 0.000 1.048 175 V CB 1.441 33.321 31.823 0.094 0.000 1.092 175 V HN 0.669 nan 8.190 nan 0.000 0.447 176 L N 1.807 123.018 121.223 -0.020 0.000 2.275 176 L HA 0.571 4.911 4.340 0.000 0.000 0.288 176 L C -0.037 176.766 176.870 -0.111 0.000 1.046 176 L CA 0.327 55.060 54.840 -0.178 0.000 0.805 176 L CB 0.960 42.893 42.059 -0.210 0.000 1.193 176 L HN 0.974 nan 8.230 nan 0.000 0.426 177 Q N 3.523 123.246 119.800 -0.130 0.000 2.523 177 Q HA 0.546 4.886 4.340 0.000 0.000 0.251 177 Q C -0.248 175.692 176.000 -0.099 0.000 1.033 177 Q CA 0.028 55.787 55.803 -0.074 0.000 0.746 177 Q CB 0.661 29.380 28.738 -0.031 0.000 1.189 177 Q HN 0.803 nan 8.270 nan 0.000 0.508 182 L N 0.461 121.532 121.223 -0.253 0.000 2.322 182 L HA 0.597 4.937 4.340 0.000 0.000 0.269 182 L C -0.576 176.087 176.870 -0.345 0.000 1.012 182 L CA -1.253 53.471 54.840 -0.194 0.000 0.815 182 L CB 1.231 43.254 42.059 -0.061 0.000 1.295 182 L HN -0.191 nan 8.230 nan 0.000 0.438 183 Y N -0.482 119.621 120.300 -0.330 0.000 2.376 183 Y HA 0.499 5.050 4.550 0.000 0.000 0.325 183 Y C 0.229 175.921 175.900 -0.346 0.000 1.199 183 Y CA -0.396 57.418 58.100 -0.477 0.000 1.206 183 Y CB 1.949 39.865 38.460 -0.906 0.000 1.229 183 Y HN 0.373 nan 8.280 nan 0.000 0.480 184 T N 3.980 118.599 114.554 0.108 0.000 2.971 184 T HA 0.549 4.899 4.350 0.000 0.000 0.304 184 T C -1.567 173.283 174.700 0.250 0.000 1.038 184 T CA -0.685 61.544 62.100 0.215 0.000 1.007 184 T CB 1.062 70.004 68.868 0.123 0.000 1.055 184 T HN 0.586 nan 8.240 nan 0.000 0.451 185 L N 2.625 124.011 121.223 0.272 0.000 2.422 185 L HA 0.884 5.225 4.340 0.000 0.000 0.264 185 L C -0.693 176.267 176.870 0.150 0.000 0.984 185 L CA -0.466 54.499 54.840 0.209 0.000 0.819 185 L CB 1.986 44.173 42.059 0.213 0.000 1.330 185 L HN 0.795 nan 8.230 nan 0.000 0.410 186 S N 2.042 117.845 115.700 0.172 0.000 2.638 186 S HA 0.841 5.312 4.470 0.000 0.000 0.302 186 S C -0.734 174.060 174.600 0.324 0.000 1.096 186 S CA -0.645 57.657 58.200 0.170 0.000 0.953 186 S CB 1.854 65.092 63.200 0.063 0.000 1.107 186 S HN 0.762 nan 8.310 nan 0.000 0.503 187 S N 0.719 116.630 115.700 0.351 0.000 2.566 187 S HA 0.680 5.151 4.470 0.000 0.000 0.273 187 S C -0.953 173.980 174.600 0.554 0.000 1.157 187 S CA -0.486 58.016 58.200 0.502 0.000 0.938 187 S CB 1.083 64.540 63.200 0.429 0.000 1.087 187 S HN 1.397 nan 8.310 nan 0.000 0.474 188 S N 2.699 118.686 115.700 0.478 0.000 2.578 188 S HA 0.862 5.332 4.470 0.000 0.000 0.301 188 S C -0.765 173.799 174.600 -0.061 0.000 1.091 188 S CA -0.771 57.563 58.200 0.222 0.000 1.032 188 S CB 1.618 64.959 63.200 0.235 0.000 1.064 188 S HN 1.183 nan 8.310 nan 0.000 0.508 189 V N 1.730 121.378 119.914 -0.442 0.000 2.638 189 V HA 0.693 4.814 4.120 0.000 0.000 0.306 189 V C -0.989 174.843 176.094 -0.437 0.000 1.052 189 V CA -0.106 61.794 62.300 -0.666 0.000 0.885 189 V CB 2.114 33.054 31.823 -1.472 0.000 0.999 189 V HN 1.126 nan 8.190 nan 0.000 0.424 190 T N 6.444 120.823 114.554 -0.291 0.000 2.797 190 T HA 0.716 5.066 4.350 0.000 0.000 0.279 190 T C -0.396 174.200 174.700 -0.172 0.000 0.991 190 T CA -0.224 61.759 62.100 -0.194 0.000 0.979 190 T CB 1.359 70.168 68.868 -0.099 0.000 0.943 190 T HN 1.097 nan 8.240 nan 0.000 0.444 191 V N 0.533 120.363 119.914 -0.140 0.000 3.158 191 V HA 0.732 4.852 4.120 0.000 0.000 0.311 191 V C -0.005 176.072 176.094 -0.028 0.000 1.181 191 V CA -1.113 61.138 62.300 -0.081 0.000 1.054 191 V CB 1.510 33.292 31.823 -0.069 0.000 1.085 191 V HN 0.692 nan 8.190 nan 0.000 0.446 192 T N 1.689 116.243 114.554 0.001 0.000 2.799 192 T HA 0.136 4.486 4.350 0.000 0.000 0.296 192 T C 1.391 176.123 174.700 0.054 0.000 0.947 192 T CA 1.064 63.176 62.100 0.020 0.000 1.141 192 T CB 0.934 69.813 68.868 0.019 0.000 0.891 192 T HN 1.141 nan 8.240 nan 0.000 0.533 193 S N 3.609 119.343 115.700 0.057 0.000 2.414 193 S HA -0.170 4.300 4.470 0.000 0.000 0.241 193 S C 1.340 176.001 174.600 0.102 0.000 1.079 193 S CA 1.667 59.921 58.200 0.091 0.000 1.087 193 S CB -0.223 63.016 63.200 0.065 0.000 0.927 193 S HN 0.743 nan 8.310 nan 0.000 0.456 197 W N 3.660 124.952 121.300 -0.012 0.000 2.736 197 W HA 0.655 5.316 4.660 0.001 0.000 0.335 197 W C -3.140 173.377 176.519 -0.003 0.000 1.059 197 W CA -2.010 55.331 57.345 -0.007 0.000 1.226 197 W CB 1.363 30.814 29.460 -0.016 0.000 1.416 197 W HN -0.103 nan 8.180 nan 0.000 0.505 201 Q N 2.651 122.449 119.800 -0.004 0.000 2.321 201 Q HA 0.592 4.932 4.340 0.000 0.000 0.270 201 Q C -0.709 175.363 176.000 0.120 0.000 1.032 201 Q CA -0.288 55.544 55.803 0.048 0.000 0.784 201 Q CB 2.068 30.844 28.738 0.063 0.000 1.264 201 Q HN 0.506 nan 8.270 nan 0.000 0.448 202 S N 2.466 118.233 115.700 0.111 0.000 2.560 202 S HA 0.332 4.802 4.470 0.000 0.000 0.284 202 S C 0.031 174.770 174.600 0.232 0.000 1.327 202 S CA -0.237 58.074 58.200 0.185 0.000 1.055 202 S CB 0.342 63.618 63.200 0.127 0.000 0.868 202 S HN 0.574 nan 8.310 nan 0.000 0.506 203 I N 2.686 123.444 120.570 0.313 0.000 2.418 203 I HA 0.337 4.507 4.170 0.000 0.000 0.287 203 I C 0.092 176.385 176.117 0.293 0.000 1.008 203 I CA -0.318 61.138 61.300 0.261 0.000 1.104 203 I CB 2.074 40.166 38.000 0.154 0.000 1.264 203 I HN 0.731 nan 8.210 nan 0.000 0.438 207 N N 3.647 122.133 118.700 -0.356 0.000 2.443 207 N HA 0.652 5.393 4.740 0.000 0.000 0.269 207 N C -1.128 174.235 175.510 -0.246 0.000 0.985 207 N CA -0.592 52.324 53.050 -0.223 0.000 0.921 207 N CB 2.023 40.422 38.487 -0.146 0.000 1.195 207 N HN 0.451 nan 8.380 nan 0.000 0.492 208 V N 1.238 121.027 119.914 -0.208 0.000 2.448 208 V HA 0.827 4.947 4.120 0.000 0.000 0.295 208 V C -0.353 175.648 176.094 -0.156 0.000 1.025 208 V CA -0.695 61.478 62.300 -0.211 0.000 0.859 208 V CB 1.353 33.030 31.823 -0.243 0.000 0.988 208 V HN 0.797 nan 8.190 nan 0.000 0.431 209 A N 3.102 125.836 122.820 -0.143 0.000 2.365 209 A HA 0.749 5.070 4.320 0.000 0.000 0.318 209 A C -0.779 176.777 177.584 -0.047 0.000 1.091 209 A CA -0.516 51.472 52.037 -0.082 0.000 0.763 209 A CB 0.974 19.935 19.000 -0.066 0.000 1.248 209 A HN 1.015 nan 8.150 nan 0.000 0.442 210 H N 3.504 122.495 119.070 -0.131 0.000 2.716 210 H HA 0.286 4.842 4.556 0.000 0.000 0.260 210 H C -2.241 173.045 175.328 -0.070 0.000 1.280 210 H CA -2.135 53.840 56.048 -0.122 0.000 1.506 210 H CB 1.475 31.166 29.762 -0.119 0.000 1.514 210 H HN 0.402 nan 8.280 nan 0.000 0.502 211 P HA -0.225 nan 4.420 nan 0.000 0.215 211 P C 1.343 178.545 177.300 -0.164 0.000 1.163 211 P CA 2.123 65.184 63.100 -0.066 0.000 0.894 211 P CB 0.213 31.895 31.700 -0.030 0.000 0.791 212 A N -1.248 121.417 122.820 -0.258 0.000 2.125 212 A HA -0.127 4.193 4.320 0.000 0.000 0.219 212 A C 2.324 179.667 177.584 -0.401 0.000 1.156 212 A CA 2.019 53.878 52.037 -0.296 0.000 0.671 212 A CB -1.228 17.628 19.000 -0.240 0.000 0.794 212 A HN 0.250 nan 8.150 nan 0.000 0.459 213 S N -2.566 112.756 115.700 -0.630 0.000 2.505 213 S HA 0.207 4.677 4.470 0.000 0.000 0.216 213 S C 1.055 175.559 174.600 -0.160 0.000 1.018 213 S CA 1.135 59.108 58.200 -0.378 0.000 0.911 213 S CB -0.077 62.901 63.200 -0.371 0.000 0.818 213 S HN 0.718 nan 8.310 nan 0.000 0.497 214 S N 0.297 115.911 115.700 -0.144 0.000 2.061 214 S HA -0.188 4.282 4.470 0.000 0.000 0.236 214 S C 0.572 175.148 174.600 -0.039 0.000 1.096 214 S CA 1.565 59.723 58.200 -0.071 0.000 1.537 214 S CB -2.551 60.618 63.200 -0.052 0.000 1.961 214 S HN 1.004 nan 8.310 nan 0.000 0.571 215 T N 1.193 115.732 114.554 -0.024 0.000 2.856 215 T HA 0.413 4.763 4.350 0.000 0.000 0.329 215 T C -0.310 174.383 174.700 -0.011 0.000 1.094 215 T CA 0.087 62.184 62.100 -0.005 0.000 1.112 215 T CB 0.492 69.372 68.868 0.019 0.000 1.009 215 T HN 0.470 nan 8.240 nan 0.000 0.550 216 K N 0.742 121.128 120.400 -0.024 0.000 2.656 216 K HA 0.563 4.883 4.320 0.000 0.000 0.253 216 K C -1.590 174.983 176.600 -0.045 0.000 1.002 216 K CA -0.757 55.506 56.287 -0.039 0.000 0.880 216 K CB 2.458 34.938 32.500 -0.034 0.000 1.232 216 K HN 0.517 nan 8.250 nan 0.000 0.456 217 V N 1.945 121.819 119.914 -0.066 0.000 2.823 217 V HA 0.551 4.671 4.120 0.000 0.000 0.312 217 V C -1.590 174.457 176.094 -0.079 0.000 1.072 217 V CA -0.471 61.789 62.300 -0.066 0.000 0.937 217 V CB 2.085 33.862 31.823 -0.076 0.000 1.013 217 V HN 0.658 nan 8.190 nan 0.000 0.430 218 D N 4.341 124.708 120.400 -0.056 0.000 2.505 218 D HA 0.551 5.192 4.640 0.000 0.000 0.249 218 D C -0.897 175.385 176.300 -0.031 0.000 1.082 218 D CA -0.381 53.589 54.000 -0.050 0.000 0.839 218 D CB 1.865 42.651 40.800 -0.024 0.000 1.317 218 D HN 0.349 nan 8.370 nan 0.000 0.497 219 K N 1.829 122.208 120.400 -0.035 0.000 2.604 219 K HA 0.204 4.524 4.320 0.000 0.000 0.247 219 K C -0.462 176.174 176.600 0.061 0.000 0.956 219 K CA -0.559 55.733 56.287 0.008 0.000 0.896 219 K CB 2.313 34.807 32.500 -0.010 0.000 1.131 219 K HN 0.313 nan 8.250 nan 0.000 0.440 220 K N 3.733 124.189 120.400 0.094 0.000 2.297 220 K HA 0.220 4.540 4.320 0.000 0.000 0.286 220 K C -0.241 176.472 176.600 0.187 0.000 1.053 220 K CA -0.561 55.815 56.287 0.148 0.000 0.940 220 K CB 0.465 33.043 32.500 0.130 0.000 1.019 220 K HN 0.317 nan 8.250 nan 0.000 0.475 221 I N 4.664 125.385 120.570 0.251 0.000 2.452 221 I HA 0.044 4.214 4.170 0.000 0.000 0.287 221 I C 0.370 176.724 176.117 0.395 0.000 1.079 221 I CA 0.427 61.889 61.300 0.270 0.000 1.387 221 I CB 0.824 38.931 38.000 0.177 0.000 1.404 221 I HN 0.496 nan 8.210 nan 0.000 0.522 222 E N 7.128 127.518 120.200 0.316 0.000 2.207 222 E HA 0.506 4.856 4.350 0.000 0.000 0.270 222 E C -2.109 174.682 176.600 0.319 0.000 0.927 222 E CA -1.697 54.872 56.400 0.281 0.000 0.799 222 E CB 1.030 30.823 29.700 0.155 0.000 1.172 222 E HN 0.299 nan 8.360 nan 0.000 0.404 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.212 63.100 0.187 0.000 0.800 223 P CB 0.000 31.674 31.700 -0.044 0.000 0.726