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 3i50_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVLPGGSLRL ScATSGFTFT DYYMTWVRQP PGKALEWLGF DATA SEQUENCE IANDYTTEYS ASVKGRFTIS RDDSQSILYL QLRAEDRATY YcATVYGNYF DATA SEQUENCE DVWGVGTTVA VSSATTTAPS VYPLVPGXXX XXXXSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKVDLIKEI S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 V N 1.655 121.562 119.914 -0.012 0.000 2.924 2 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 2 V C 0.425 176.546 176.094 0.044 0.000 1.073 2 V CA 0.278 62.580 62.300 0.003 0.000 1.098 2 V CB 0.678 32.381 31.823 -0.200 0.000 1.000 2 V HN 0.454 nan 8.190 nan 0.000 0.484 3 K N 4.246 124.715 120.400 0.116 0.000 2.601 3 K HA 0.415 4.735 4.320 -0.000 0.000 0.249 3 K C -2.021 174.644 176.600 0.108 0.000 0.966 3 K CA -0.656 55.684 56.287 0.089 0.000 0.827 3 K CB 1.318 33.863 32.500 0.074 0.000 1.178 3 K HN 0.510 nan 8.250 nan 0.000 0.437 4 L N 5.506 126.771 121.223 0.071 0.000 2.417 4 L HA 0.304 4.644 4.340 -0.000 0.000 0.259 4 L C -0.716 176.185 176.870 0.051 0.000 1.023 4 L CA -0.708 54.166 54.840 0.057 0.000 0.901 4 L CB 1.422 43.506 42.059 0.042 0.000 1.227 4 L HN 0.425 nan 8.230 nan 0.000 0.454 5 V N 3.639 123.573 119.914 0.033 0.000 2.311 5 V HA 0.323 4.443 4.120 -0.000 0.000 0.275 5 V C 0.343 176.463 176.094 0.043 0.000 1.022 5 V CA -0.326 61.999 62.300 0.042 0.000 0.830 5 V CB 1.644 33.484 31.823 0.029 0.000 1.012 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 E N 4.029 124.277 120.200 0.079 0.000 2.409 6 E HA 0.587 4.937 4.350 -0.000 0.000 0.257 6 E C -0.093 176.558 176.600 0.085 0.000 1.150 6 E CA 0.414 56.885 56.400 0.119 0.000 0.942 6 E CB 0.934 30.741 29.700 0.177 0.000 0.979 6 E HN 0.989 nan 8.360 nan 0.000 0.447 7 S N -0.841 114.915 115.700 0.092 0.000 2.578 7 S HA 0.582 5.052 4.470 -0.000 0.000 0.285 7 S C 0.020 174.638 174.600 0.031 0.000 1.126 7 S CA -0.602 57.626 58.200 0.046 0.000 0.878 7 S CB 1.202 64.422 63.200 0.034 0.000 1.091 7 S HN 1.088 nan 8.310 nan 0.000 0.450 8 G N 0.402 109.198 108.800 -0.006 0.000 2.186 8 G HA2 0.310 4.270 3.960 -0.000 0.000 0.130 8 G HA3 0.310 4.270 3.960 -0.000 0.000 0.130 8 G C 0.306 175.158 174.900 -0.079 0.000 1.031 8 G CA -0.180 44.898 45.100 -0.038 0.000 0.697 8 G HN 1.540 nan 8.290 nan 0.000 0.494 9 G N -0.773 107.986 108.800 -0.068 0.000 2.371 9 G HA2 0.961 4.921 3.960 -0.000 0.000 0.326 9 G HA3 0.961 4.921 3.960 -0.000 0.000 0.326 9 G C 0.379 175.227 174.900 -0.087 0.000 1.127 9 G CA 0.089 45.135 45.100 -0.090 0.000 0.885 9 G HN 1.439 nan 8.290 nan 0.000 0.477 10 G N -0.261 108.482 108.800 -0.096 0.000 2.494 10 G HA2 0.525 4.485 3.960 -0.000 0.000 0.308 10 G HA3 0.525 4.485 3.960 -0.000 0.000 0.308 10 G C -1.761 173.093 174.900 -0.076 0.000 1.263 10 G CA -0.672 44.376 45.100 -0.086 0.000 0.840 10 G HN 1.111 nan 8.290 nan 0.000 0.479 11 L N 0.507 121.698 121.223 -0.054 0.000 2.295 11 L HA 0.844 5.184 4.340 -0.000 0.000 0.285 11 L C -0.635 176.233 176.870 -0.004 0.000 1.035 11 L CA -0.528 54.300 54.840 -0.020 0.000 0.806 11 L CB 1.664 43.731 42.059 0.014 0.000 1.214 11 L HN 0.453 nan 8.230 nan 0.000 0.426 12 V N 5.015 124.932 119.914 0.005 0.000 3.007 12 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 12 V C -0.067 176.043 176.094 0.027 0.000 1.120 12 V CA -0.899 61.403 62.300 0.004 0.000 0.980 12 V CB 1.954 33.762 31.823 -0.026 0.000 1.033 12 V HN 0.678 nan 8.190 nan 0.000 0.429 13 L N 2.992 124.229 121.223 0.023 0.000 2.439 13 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 13 L C -2.112 174.772 176.870 0.024 0.000 1.179 13 L CA -1.509 53.347 54.840 0.028 0.000 0.828 13 L CB 0.623 42.693 42.059 0.018 0.000 1.106 13 L HN 0.413 nan 8.230 nan 0.000 0.467 14 P HA 0.012 nan 4.420 nan 0.000 0.245 14 P C 0.615 177.926 177.300 0.018 0.000 1.347 14 P CA 0.735 63.851 63.100 0.027 0.000 1.314 14 P CB -0.010 31.704 31.700 0.023 0.000 1.679 15 G N 1.381 110.193 108.800 0.019 0.000 2.977 15 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.211 15 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.211 15 G C 0.559 175.465 174.900 0.009 0.000 0.994 15 G CA -0.158 44.949 45.100 0.012 0.000 0.795 15 G HN 0.687 nan 8.290 nan 0.000 0.518 16 G N 0.366 109.170 108.800 0.007 0.000 2.611 16 G HA2 0.603 4.563 3.960 -0.000 0.000 0.273 16 G HA3 0.603 4.563 3.960 -0.000 0.000 0.273 16 G C 0.447 175.343 174.900 -0.006 0.000 1.305 16 G CA 0.950 46.047 45.100 -0.004 0.000 1.010 16 G HN 1.551 nan 8.290 nan 0.000 0.509 17 S N -1.800 113.884 115.700 -0.027 0.000 2.671 17 S HA 0.806 5.276 4.470 -0.000 0.000 0.299 17 S C -1.266 173.282 174.600 -0.088 0.000 1.116 17 S CA -0.739 57.435 58.200 -0.044 0.000 0.912 17 S CB 2.113 65.289 63.200 -0.039 0.000 1.130 17 S HN 1.047 nan 8.310 nan 0.000 0.501 18 L N 0.794 121.935 121.223 -0.137 0.000 2.643 18 L HA 0.551 4.891 4.340 -0.000 0.000 0.256 18 L C -1.130 175.606 176.870 -0.223 0.000 0.931 18 L CA -0.293 54.442 54.840 -0.176 0.000 0.895 18 L CB 2.211 44.142 42.059 -0.213 0.000 1.430 18 L HN 1.043 nan 8.230 nan 0.000 0.419 19 R N 4.187 124.579 120.500 -0.180 0.000 2.310 19 R HA 0.632 4.972 4.340 -0.000 0.000 0.316 19 R C -1.453 174.767 176.300 -0.133 0.000 1.004 19 R CA -0.696 55.302 56.100 -0.170 0.000 0.900 19 R CB 0.802 31.022 30.300 -0.133 0.000 1.152 19 R HN 0.544 nan 8.270 nan 0.000 0.513 20 L N 2.845 123.928 121.223 -0.233 0.000 2.380 20 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 20 L C -0.366 176.542 176.870 0.064 0.000 1.138 20 L CA 0.603 55.332 54.840 -0.184 0.000 0.832 20 L CB 1.728 43.498 42.059 -0.481 0.000 1.124 20 L HN 0.651 nan 8.230 nan 0.000 0.454 21 S N 1.752 117.563 115.700 0.184 0.000 2.503 21 S HA 0.447 4.917 4.470 -0.000 0.000 0.301 21 S C -0.770 173.967 174.600 0.228 0.000 1.087 21 S CA -0.598 57.728 58.200 0.211 0.000 1.042 21 S CB 1.555 64.846 63.200 0.152 0.000 1.043 21 S HN 0.670 nan 8.310 nan 0.000 0.489 22 c N 3.714 122.365 118.600 0.086 0.000 2.647 22 c HA 0.702 5.272 4.570 -0.000 0.000 0.273 22 c C 0.559 174.551 174.090 -0.164 0.000 1.088 22 c CA -0.633 55.675 56.329 -0.034 0.000 1.529 22 c CB -1.859 40.529 42.510 -0.203 0.000 1.810 22 c HN 0.968 nan 8.230 nan 0.000 0.422 23 A N 4.248 126.992 122.820 -0.126 0.000 2.451 23 A HA 0.555 4.875 4.320 -0.000 0.000 0.266 23 A C 0.683 178.189 177.584 -0.131 0.000 1.119 23 A CA 0.500 52.437 52.037 -0.168 0.000 0.786 23 A CB 0.182 19.121 19.000 -0.103 0.000 1.061 23 A HN 1.009 nan 8.150 nan 0.000 0.503 24 T N 0.180 114.614 114.554 -0.200 0.000 2.950 24 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 24 T C -0.041 174.601 174.700 -0.097 0.000 1.035 24 T CA 0.126 62.180 62.100 -0.077 0.000 1.028 24 T CB 1.517 70.377 68.868 -0.014 0.000 1.109 24 T HN 1.912 nan 8.240 nan 0.000 0.514 25 S N -0.851 114.870 115.700 0.035 0.000 2.636 25 S HA 0.646 5.115 4.470 -0.000 0.000 0.268 25 S C 0.729 175.441 174.600 0.187 0.000 1.159 25 S CA 0.016 58.226 58.200 0.016 0.000 0.815 25 S CB 0.735 63.941 63.200 0.008 0.000 1.130 25 S HN 2.497 nan 8.310 nan 0.000 0.471 26 G N 0.192 109.076 108.800 0.139 0.000 2.148 26 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.254 26 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.254 26 G C -0.097 175.022 174.900 0.365 0.000 0.981 26 G CA 0.870 46.090 45.100 0.201 0.000 0.670 26 G HN 2.100 nan 8.290 nan 0.000 0.528 27 F N -3.488 116.504 119.950 0.070 0.000 2.807 27 F HA 0.642 5.169 4.527 0.000 0.000 0.316 27 F C -0.178 175.747 175.800 0.209 0.000 1.162 27 F CA -0.829 57.249 58.000 0.131 0.000 0.910 27 F CB 0.477 39.538 39.000 0.100 0.000 1.314 27 F HN -0.017 nan 8.300 nan 0.000 0.454 28 T N 3.659 118.377 114.554 0.274 0.000 2.978 28 T HA 0.067 4.417 4.350 -0.000 0.000 0.278 28 T C 0.727 175.490 174.700 0.104 0.000 0.945 28 T CA 0.148 62.320 62.100 0.121 0.000 1.070 28 T CB -0.616 68.324 68.868 0.120 0.000 0.948 28 T HN 0.558 nan 8.240 nan 0.000 0.617 29 F N 4.017 123.742 119.950 -0.374 0.000 2.043 29 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 29 F C 2.711 178.523 175.800 0.021 0.000 1.118 29 F CA 2.486 60.308 58.000 -0.296 0.000 1.202 29 F CB -0.982 37.821 39.000 -0.329 0.000 0.965 29 F HN 0.583 nan 8.300 nan 0.000 0.482 30 T N -2.072 112.405 114.554 -0.128 0.000 2.737 30 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 30 T C 1.750 176.312 174.700 -0.230 0.000 1.040 30 T CA 1.788 63.761 62.100 -0.212 0.000 1.142 30 T CB -0.837 68.009 68.868 -0.037 0.000 0.861 30 T HN 0.309 nan 8.240 nan 0.000 0.456 31 D N 0.687 120.924 120.400 -0.271 0.000 2.178 31 D HA 0.028 4.668 4.640 -0.000 0.000 0.201 31 D C -0.073 175.965 176.300 -0.436 0.000 0.980 31 D CA 0.900 54.635 54.000 -0.442 0.000 0.842 31 D CB -0.199 40.155 40.800 -0.744 0.000 0.948 31 D HN 0.573 nan 8.370 nan 0.000 0.472 32 Y N -0.778 119.558 120.300 0.060 0.000 2.387 32 Y HA 0.280 4.830 4.550 -0.000 0.000 0.336 32 Y C 0.479 176.435 175.900 0.094 0.000 1.067 32 Y CA -1.278 56.904 58.100 0.136 0.000 1.114 32 Y CB 0.354 38.938 38.460 0.206 0.000 1.208 32 Y HN -0.193 nan 8.280 nan 0.000 0.458 33 Y N 1.725 122.072 120.300 0.079 0.000 2.285 33 Y HA 0.138 4.688 4.550 0.000 0.000 0.356 33 Y C 0.389 176.292 175.900 0.005 0.000 1.267 33 Y CA -0.216 57.901 58.100 0.028 0.000 1.574 33 Y CB 0.282 38.724 38.460 -0.030 0.000 1.378 33 Y HN 0.384 nan 8.280 nan 0.000 0.679 34 M N 0.110 119.797 119.600 0.145 0.000 2.534 34 M HA 0.260 4.740 4.480 -0.000 0.000 0.280 34 M C -0.778 175.509 176.300 -0.022 0.000 1.217 34 M CA -0.551 54.750 55.300 0.001 0.000 0.893 34 M CB 2.117 34.719 32.600 0.002 0.000 1.730 34 M HN 0.630 nan 8.290 nan 0.000 0.483 35 T N 0.169 114.574 114.554 -0.247 0.000 2.864 35 T HA 0.771 5.121 4.350 -0.000 0.000 0.299 35 T C -2.273 172.222 174.700 -0.342 0.000 1.166 35 T CA -0.216 61.765 62.100 -0.198 0.000 1.007 35 T CB 1.333 69.960 68.868 -0.402 0.000 1.219 35 T HN 0.565 nan 8.240 nan 0.000 0.506 36 W N 1.821 123.103 121.300 -0.030 0.000 2.587 36 W HA 0.728 5.388 4.660 -0.000 0.000 0.324 36 W C -1.011 175.561 176.519 0.089 0.000 1.040 36 W CA -0.525 56.837 57.345 0.029 0.000 1.222 36 W CB 1.851 31.340 29.460 0.049 0.000 1.381 36 W HN 0.387 nan 8.180 nan 0.000 0.483 37 V N 3.916 124.089 119.914 0.432 0.000 2.760 37 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 37 V C -0.530 175.790 176.094 0.377 0.000 1.077 37 V CA -1.318 61.248 62.300 0.445 0.000 0.910 37 V CB 2.082 34.256 31.823 0.585 0.000 1.008 37 V HN 0.552 nan 8.190 nan 0.000 0.424 38 R N 3.042 123.614 120.500 0.119 0.000 2.532 38 R HA 0.753 5.093 4.340 -0.000 0.000 0.295 38 R C -0.646 175.647 176.300 -0.012 0.000 0.968 38 R CA -0.708 55.230 56.100 -0.269 0.000 0.916 38 R CB 1.590 31.292 30.300 -0.997 0.000 1.124 38 R HN 0.653 nan 8.270 nan 0.000 0.463 39 Q N 3.092 122.890 119.800 -0.004 0.000 2.357 39 Q HA 0.403 4.743 4.340 -0.000 0.000 0.266 39 Q C -2.429 173.587 176.000 0.026 0.000 1.021 39 Q CA -2.465 53.405 55.803 0.111 0.000 0.784 39 Q CB 1.897 30.818 28.738 0.304 0.000 1.243 39 Q HN 0.463 nan 8.270 nan 0.000 0.465 40 P HA 0.118 nan 4.420 nan 0.000 0.272 40 P C -2.540 174.799 177.300 0.065 0.000 1.223 40 P CA -1.348 61.781 63.100 0.048 0.000 0.784 40 P CB 0.179 31.913 31.700 0.056 0.000 0.923 41 P HA 0.153 nan 4.420 nan 0.000 0.252 41 P C 0.527 177.869 177.300 0.070 0.000 1.694 41 P CA 0.913 64.058 63.100 0.075 0.000 1.163 41 P CB -0.680 31.073 31.700 0.088 0.000 1.934 42 G N 1.150 109.989 108.800 0.065 0.000 4.665 42 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.219 42 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.219 42 G C 0.574 175.506 174.900 0.054 0.000 0.664 42 G CA -0.088 45.046 45.100 0.057 0.000 0.907 42 G HN 0.278 nan 8.290 nan 0.000 0.689 43 K N -1.264 119.172 120.400 0.060 0.000 3.467 43 K HA -0.243 4.077 4.320 -0.000 0.000 0.375 43 K C 1.439 178.076 176.600 0.062 0.000 0.589 43 K CA 1.172 57.492 56.287 0.056 0.000 1.651 43 K CB -1.801 30.722 32.500 0.039 0.000 1.135 43 K HN 1.509 nan 8.250 nan 0.000 0.459 44 A N 1.069 123.926 122.820 0.061 0.000 2.644 44 A HA 0.212 4.532 4.320 -0.000 0.000 0.230 44 A C -0.066 177.574 177.584 0.093 0.000 1.080 44 A CA 0.716 52.794 52.037 0.069 0.000 0.773 44 A CB 0.173 19.213 19.000 0.067 0.000 1.007 44 A HN 0.256 nan 8.150 nan 0.000 0.512 45 L N 1.237 122.525 121.223 0.109 0.000 2.457 45 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 45 L C -0.443 176.546 176.870 0.199 0.000 0.979 45 L CA 0.263 55.199 54.840 0.160 0.000 0.857 45 L CB 1.434 43.580 42.059 0.145 0.000 1.213 45 L HN 0.818 nan 8.230 nan 0.000 0.418 46 E N 3.274 123.602 120.200 0.213 0.000 2.113 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.273 46 E C -1.453 175.352 176.600 0.342 0.000 0.924 46 E CA -0.662 55.880 56.400 0.238 0.000 0.764 46 E CB 1.173 30.965 29.700 0.153 0.000 1.104 46 E HN 0.531 nan 8.360 nan 0.000 0.406 47 W N 5.548 126.985 121.300 0.228 0.000 2.190 47 W HA 0.130 4.790 4.660 -0.000 0.000 0.330 47 W C -0.425 176.260 176.519 0.276 0.000 1.299 47 W CA -0.023 57.505 57.345 0.305 0.000 1.215 47 W CB 0.470 30.126 29.460 0.325 0.000 1.147 47 W HN 0.578 nan 8.180 nan 0.000 0.563 48 L N 4.163 125.095 121.223 -0.486 0.000 2.541 48 L HA 0.567 4.907 4.340 -0.000 0.000 0.187 48 L C 1.108 177.397 176.870 -0.969 0.000 1.098 48 L CA 0.418 54.992 54.840 -0.442 0.000 0.846 48 L CB -0.514 41.550 42.059 0.008 0.000 1.151 48 L HN 0.604 nan 8.230 nan 0.000 0.492 49 G N -0.292 107.930 108.800 -0.963 0.000 2.579 49 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 49 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 49 G C -1.855 172.958 174.900 -0.145 0.000 1.484 49 G CA -0.488 44.119 45.100 -0.821 0.000 0.813 49 G HN -0.003 nan 8.290 nan 0.000 0.515 50 F N -0.125 119.869 119.950 0.073 0.000 2.618 50 F HA 0.924 5.451 4.527 -0.000 0.000 0.332 50 F C -0.538 175.274 175.800 0.019 0.000 1.061 50 F CA -1.634 56.444 58.000 0.131 0.000 0.974 50 F CB 1.761 40.931 39.000 0.283 0.000 1.310 50 F HN 0.618 nan 8.300 nan 0.000 0.491 51 I N 0.417 121.151 120.570 0.273 0.000 3.343 51 I HA 0.541 4.711 4.170 -0.000 0.000 0.315 51 I C 1.093 177.241 176.117 0.052 0.000 1.153 51 I CA -0.839 60.513 61.300 0.086 0.000 0.952 51 I CB 2.140 40.149 38.000 0.015 0.000 1.287 51 I HN 1.044 nan 8.210 nan 0.000 0.472 52 A N 2.409 125.091 122.820 -0.229 0.000 2.521 52 A HA -0.308 4.012 4.320 -0.000 0.000 0.305 52 A C 0.927 178.434 177.584 -0.128 0.000 1.270 52 A CA 2.443 54.389 52.037 -0.151 0.000 1.204 52 A CB -1.554 17.391 19.000 -0.091 0.000 0.640 52 A HN 0.787 nan 8.150 nan 0.000 0.381 53 N N -0.290 118.309 118.700 -0.168 0.000 2.338 53 N HA 0.167 4.907 4.740 -0.000 0.000 0.251 53 N C -0.752 174.677 175.510 -0.134 0.000 1.199 53 N CA 0.420 53.406 53.050 -0.107 0.000 0.879 53 N CB 0.367 38.813 38.487 -0.068 0.000 1.159 53 N HN 0.370 nan 8.380 nan 0.000 0.514 54 D N 0.395 120.663 120.400 -0.219 0.000 2.811 54 D HA -0.228 4.412 4.640 -0.000 0.000 0.231 54 D C -0.411 175.826 176.300 -0.106 0.000 1.157 54 D CA 0.670 54.552 54.000 -0.196 0.000 0.716 54 D CB -1.614 39.143 40.800 -0.070 0.000 1.077 54 D HN 0.325 nan 8.370 nan 0.000 0.428 55 Y N -2.483 117.769 120.300 -0.080 0.000 3.396 55 Y HA -0.308 4.242 4.550 -0.000 0.000 0.214 55 Y C 1.358 177.213 175.900 -0.074 0.000 1.203 55 Y CA 0.880 58.925 58.100 -0.091 0.000 1.401 55 Y CB -2.697 35.740 38.460 -0.039 0.000 1.409 55 Y HN 0.211 nan 8.280 nan 0.000 0.594 56 T N 0.798 115.381 114.554 0.047 0.000 2.933 56 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 56 T C 0.631 175.330 174.700 -0.001 0.000 1.045 56 T CA 1.113 63.246 62.100 0.055 0.000 1.143 56 T CB 0.326 69.259 68.868 0.109 0.000 1.003 56 T HN 0.398 nan 8.240 nan 0.000 0.540 57 T N 4.642 119.145 114.554 -0.084 0.000 2.906 57 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 57 T C -1.069 173.371 174.700 -0.433 0.000 1.075 57 T CA -0.757 61.135 62.100 -0.346 0.000 1.005 57 T CB 1.877 70.604 68.868 -0.235 0.000 1.136 57 T HN 0.605 nan 8.240 nan 0.000 0.498 58 E N 0.236 119.943 120.200 -0.822 0.000 2.308 58 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 58 E C -1.906 174.406 176.600 -0.479 0.000 0.890 58 E CA -0.523 55.635 56.400 -0.404 0.000 0.754 58 E CB 1.382 30.962 29.700 -0.199 0.000 1.207 58 E HN 0.552 nan 8.360 nan 0.000 0.426 59 Y N 0.381 120.626 120.300 -0.092 0.000 2.562 59 Y HA 0.482 5.031 4.550 -0.000 0.000 0.343 59 Y C 0.491 176.322 175.900 -0.116 0.000 1.025 59 Y CA -0.913 57.065 58.100 -0.204 0.000 1.082 59 Y CB 2.014 40.390 38.460 -0.140 0.000 1.264 59 Y HN 0.503 nan 8.280 nan 0.000 0.478 60 S N 0.513 116.162 115.700 -0.086 0.000 2.617 60 S HA 0.468 4.938 4.470 -0.000 0.000 0.269 60 S C 1.206 175.860 174.600 0.090 0.000 1.292 60 S CA -0.202 58.052 58.200 0.091 0.000 1.010 60 S CB 1.360 64.606 63.200 0.076 0.000 0.944 60 S HN 0.929 nan 8.310 nan 0.000 0.536 61 A N 2.204 125.092 122.820 0.113 0.000 1.986 61 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 61 A C 2.250 179.841 177.584 0.012 0.000 1.171 61 A CA 2.141 54.215 52.037 0.062 0.000 0.640 61 A CB -1.510 17.533 19.000 0.072 0.000 0.811 61 A HN 0.901 nan 8.150 nan 0.000 0.451 62 S N -1.234 114.478 115.700 0.020 0.000 2.515 62 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 62 S C 1.214 175.748 174.600 -0.110 0.000 0.987 62 S CA 1.161 59.351 58.200 -0.017 0.000 0.936 62 S CB 0.124 63.343 63.200 0.032 0.000 0.766 62 S HN 0.355 nan 8.310 nan 0.000 0.528 63 V N 0.068 119.911 119.914 -0.119 0.000 3.477 63 V HA 0.223 4.343 4.120 -0.000 0.000 0.297 63 V C 0.215 176.122 176.094 -0.313 0.000 1.433 63 V CA -0.142 62.000 62.300 -0.264 0.000 1.052 63 V CB 0.034 31.824 31.823 -0.055 0.000 0.895 63 V HN 0.107 nan 8.190 nan 0.000 0.438 64 K N 1.582 121.859 120.400 -0.205 0.000 2.477 64 K HA 0.269 4.588 4.320 -0.000 0.000 0.275 64 K C 1.380 177.820 176.600 -0.267 0.000 1.054 64 K CA 1.416 57.570 56.287 -0.223 0.000 1.135 64 K CB -0.242 32.188 32.500 -0.117 0.000 0.854 64 K HN 0.394 nan 8.250 nan 0.000 0.484 65 G N 3.175 111.794 108.800 -0.301 0.000 2.990 65 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.225 65 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.225 65 G C 1.415 176.150 174.900 -0.274 0.000 1.304 65 G CA 0.431 45.383 45.100 -0.246 0.000 0.816 65 G HN 0.602 nan 8.290 nan 0.000 0.528 66 R N -0.213 120.054 120.500 -0.388 0.000 2.094 66 R HA 0.037 4.377 4.340 -0.000 0.000 0.239 66 R C 0.739 176.852 176.300 -0.311 0.000 1.137 66 R CA 1.774 57.568 56.100 -0.510 0.000 0.943 66 R CB -0.273 29.429 30.300 -0.996 0.000 0.850 66 R HN 0.427 nan 8.270 nan 0.000 0.433 67 F N -0.890 118.961 119.950 -0.165 0.000 2.598 67 F HA 0.383 4.910 4.527 -0.000 0.000 0.327 67 F C 0.137 175.809 175.800 -0.213 0.000 1.057 67 F CA -1.443 56.466 58.000 -0.152 0.000 0.957 67 F CB 1.551 40.491 39.000 -0.100 0.000 1.278 67 F HN -0.156 nan 8.300 nan 0.000 0.484 68 T N -0.418 114.212 114.554 0.126 0.000 2.956 68 T HA 0.668 5.018 4.350 -0.000 0.000 0.312 68 T C -1.064 173.765 174.700 0.216 0.000 1.151 68 T CA -0.609 61.582 62.100 0.153 0.000 1.024 68 T CB 1.842 70.732 68.868 0.036 0.000 1.140 68 T HN 0.813 nan 8.240 nan 0.000 0.473 69 I N 2.184 122.951 120.570 0.329 0.000 2.460 69 I HA 0.737 4.907 4.170 -0.000 0.000 0.298 69 I C -0.473 175.752 176.117 0.179 0.000 0.989 69 I CA -0.418 61.012 61.300 0.217 0.000 1.173 69 I CB 1.490 39.632 38.000 0.235 0.000 1.338 69 I HN 1.009 nan 8.210 nan 0.000 0.456 70 S N 6.521 122.343 115.700 0.205 0.000 2.570 70 S HA 0.665 5.135 4.470 -0.000 0.000 0.286 70 S C -0.859 173.853 174.600 0.186 0.000 1.099 70 S CA -1.062 57.228 58.200 0.149 0.000 0.913 70 S CB 1.945 65.236 63.200 0.152 0.000 1.085 70 S HN 0.751 nan 8.310 nan 0.000 0.480 71 R N 0.906 121.421 120.500 0.024 0.000 2.439 71 R HA 0.377 4.717 4.340 -0.000 0.000 0.310 71 R C -1.420 174.942 176.300 0.103 0.000 0.955 71 R CA -0.621 55.520 56.100 0.069 0.000 0.853 71 R CB 1.299 31.518 30.300 -0.135 0.000 1.171 71 R HN 0.677 nan 8.270 nan 0.000 0.449 72 D N 2.521 123.021 120.400 0.166 0.000 2.741 72 D HA 0.025 4.665 4.640 -0.000 0.000 0.233 72 D C 0.113 176.502 176.300 0.147 0.000 1.160 72 D CA -0.064 54.021 54.000 0.142 0.000 1.003 72 D CB 0.319 41.206 40.800 0.145 0.000 1.064 72 D HN 0.378 nan 8.370 nan 0.000 0.503 73 D N -0.241 120.317 120.400 0.263 0.000 2.271 73 D HA -0.160 4.480 4.640 -0.000 0.000 0.207 73 D C 1.700 178.124 176.300 0.207 0.000 0.983 73 D CA 0.694 54.913 54.000 0.364 0.000 0.878 73 D CB 0.232 41.188 40.800 0.260 0.000 0.920 73 D HN 0.222 nan 8.370 nan 0.000 0.479 74 S N -0.874 114.893 115.700 0.112 0.000 2.453 74 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 74 S C 1.274 175.882 174.600 0.012 0.000 1.005 74 S CA 0.795 59.031 58.200 0.061 0.000 0.949 74 S CB 0.128 63.359 63.200 0.051 0.000 0.774 74 S HN 0.266 nan 8.310 nan 0.000 0.510 75 Q N -0.094 119.684 119.800 -0.038 0.000 2.118 75 Q HA 0.323 4.663 4.340 -0.000 0.000 0.219 75 Q C -0.476 175.366 176.000 -0.264 0.000 0.794 75 Q CA -0.117 55.621 55.803 -0.108 0.000 1.035 75 Q CB 1.103 29.794 28.738 -0.079 0.000 1.177 75 Q HN 0.335 nan 8.270 nan 0.000 0.478 76 S N 1.104 116.573 115.700 -0.385 0.000 3.697 76 S HA -0.155 4.315 4.470 -0.000 0.000 0.388 76 S C -0.233 173.627 174.600 -1.233 0.000 0.941 76 S CA 0.612 58.212 58.200 -1.001 0.000 1.247 76 S CB -1.334 61.538 63.200 -0.546 0.000 0.904 76 S HN 0.404 nan 8.310 nan 0.000 0.518 77 I N 0.743 120.598 120.570 -1.192 0.000 2.647 77 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 77 I C -0.339 175.339 176.117 -0.731 0.000 1.078 77 I CA -0.919 59.879 61.300 -0.835 0.000 1.048 77 I CB 1.917 39.566 38.000 -0.585 0.000 1.239 77 I HN 0.221 nan 8.210 nan 0.000 0.421 78 L N 5.750 126.643 121.223 -0.549 0.000 2.346 78 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 78 L C -1.584 175.166 176.870 -0.201 0.000 1.007 78 L CA -0.173 54.565 54.840 -0.169 0.000 0.818 78 L CB 1.658 43.737 42.059 0.032 0.000 1.284 78 L HN 0.305 nan 8.230 nan 0.000 0.424 79 Y N 4.038 124.547 120.300 0.349 0.000 2.545 79 Y HA 0.663 5.213 4.550 -0.000 0.000 0.348 79 Y C -0.883 175.065 175.900 0.080 0.000 1.002 79 Y CA -0.891 57.335 58.100 0.210 0.000 1.039 79 Y CB 1.955 40.448 38.460 0.055 0.000 1.271 79 Y HN 0.436 nan 8.280 nan 0.000 0.467 80 L N 2.934 124.051 121.223 -0.177 0.000 2.462 80 L HA 0.480 4.820 4.340 -0.000 0.000 0.255 80 L C -0.768 175.864 176.870 -0.397 0.000 1.076 80 L CA -0.577 53.938 54.840 -0.543 0.000 0.920 80 L CB 0.781 41.969 42.059 -1.451 0.000 1.214 80 L HN 0.650 nan 8.230 nan 0.000 0.472 81 Q N 3.335 123.026 119.800 -0.182 0.000 2.364 81 Q HA 0.682 5.022 4.340 -0.000 0.000 0.267 81 Q C -1.472 174.425 176.000 -0.172 0.000 0.999 81 Q CA 0.781 56.490 55.803 -0.158 0.000 0.886 81 Q CB 0.707 29.401 28.738 -0.074 0.000 1.243 81 Q HN 0.694 nan 8.270 nan 0.000 0.415 82 L N 2.742 124.020 121.223 0.092 0.000 2.947 82 L HA 0.597 4.936 4.340 -0.000 0.000 0.267 82 L C -0.532 176.380 176.870 0.070 0.000 1.004 82 L CA -1.016 53.894 54.840 0.116 0.000 0.937 82 L CB 1.613 43.725 42.059 0.090 0.000 1.496 82 L HN 0.874 nan 8.230 nan 0.000 0.409 83 R N 0.286 120.835 120.500 0.081 0.000 3.317 83 R HA 0.804 5.144 4.340 -0.000 0.000 0.259 83 R C 0.428 176.772 176.300 0.074 0.000 1.143 83 R CA -0.200 55.936 56.100 0.060 0.000 0.969 83 R CB 0.836 31.159 30.300 0.039 0.000 1.465 83 R HN 0.483 nan 8.270 nan 0.000 0.430 84 A N 0.594 123.451 122.820 0.061 0.000 1.933 84 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 84 A C 1.984 179.618 177.584 0.083 0.000 1.175 84 A CA 1.952 54.029 52.037 0.067 0.000 0.628 84 A CB -0.947 18.083 19.000 0.051 0.000 0.814 84 A HN 0.798 nan 8.150 nan 0.000 0.444 85 E N -0.419 119.831 120.200 0.083 0.000 2.208 85 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 85 E C 0.446 177.129 176.600 0.138 0.000 0.988 85 E CA 1.206 57.663 56.400 0.094 0.000 0.828 85 E CB -0.407 29.339 29.700 0.077 0.000 0.763 85 E HN 0.456 nan 8.360 nan 0.000 0.478 86 D N 1.304 121.811 120.400 0.177 0.000 2.371 86 D HA -0.085 4.555 4.640 -0.000 0.000 0.221 86 D C 0.708 177.187 176.300 0.299 0.000 0.986 86 D CA 0.372 54.545 54.000 0.289 0.000 0.899 86 D CB -0.416 40.573 40.800 0.315 0.000 0.902 86 D HN 0.186 nan 8.370 nan 0.000 0.530 87 R N 0.783 121.398 120.500 0.193 0.000 2.446 87 R HA 0.289 4.629 4.340 -0.000 0.000 0.314 87 R C -0.384 176.026 176.300 0.184 0.000 1.003 87 R CA 0.157 56.359 56.100 0.170 0.000 1.018 87 R CB 0.083 30.456 30.300 0.122 0.000 0.945 87 R HN 0.009 nan 8.270 nan 0.000 0.419 88 A N 2.959 125.924 122.820 0.242 0.000 2.799 88 A HA 0.398 4.718 4.320 -0.000 0.000 0.308 88 A C -1.325 176.358 177.584 0.165 0.000 1.108 88 A CA -0.776 51.350 52.037 0.148 0.000 0.600 88 A CB 1.199 20.185 19.000 -0.023 0.000 1.452 88 A HN 0.545 nan 8.150 nan 0.000 0.617 89 T N 1.068 115.632 114.554 0.018 0.000 2.791 89 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 89 T C -1.631 172.951 174.700 -0.196 0.000 0.999 89 T CA 0.166 62.232 62.100 -0.056 0.000 0.952 89 T CB 0.300 69.058 68.868 -0.183 0.000 0.938 89 T HN 0.348 nan 8.240 nan 0.000 0.444 90 Y N 2.354 122.544 120.300 -0.184 0.000 2.341 90 Y HA 0.482 5.032 4.550 -0.000 0.000 0.340 90 Y C -0.236 175.679 175.900 0.025 0.000 0.997 90 Y CA -1.177 56.916 58.100 -0.011 0.000 1.149 90 Y CB 0.598 39.082 38.460 0.040 0.000 1.171 90 Y HN 0.558 nan 8.280 nan 0.000 0.494 91 Y N 1.485 122.046 120.300 0.435 0.000 2.387 91 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 91 Y C -0.061 175.954 175.900 0.192 0.000 1.133 91 Y CA -1.342 56.976 58.100 0.364 0.000 1.152 91 Y CB 1.582 40.344 38.460 0.504 0.000 1.215 91 Y HN 0.619 nan 8.280 nan 0.000 0.466 92 c N 3.514 122.170 118.600 0.092 0.000 2.293 92 c HA 0.942 5.512 4.570 -0.000 0.000 0.323 92 c C -0.404 173.482 174.090 -0.340 0.000 1.240 92 c CA -0.356 55.678 56.329 -0.490 0.000 1.497 92 c CB -1.624 40.412 42.510 -0.789 0.000 2.171 92 c HN 0.877 nan 8.230 nan 0.000 0.465 93 A N 4.610 127.119 122.820 -0.518 0.000 2.374 93 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 93 A C 0.243 177.536 177.584 -0.484 0.000 1.094 93 A CA -0.063 51.621 52.037 -0.589 0.000 0.765 93 A CB 1.198 19.497 19.000 -1.169 0.000 1.268 93 A HN 1.277 nan 8.150 nan 0.000 0.438 94 T N -0.780 113.565 114.554 -0.349 0.000 2.868 94 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 94 T C 0.053 174.593 174.700 -0.267 0.000 1.028 94 T CA -0.377 61.576 62.100 -0.245 0.000 1.059 94 T CB 0.643 69.332 68.868 -0.298 0.000 0.991 94 T HN 0.643 nan 8.240 nan 0.000 0.531 95 V N 2.246 122.078 119.914 -0.137 0.000 2.769 95 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 95 V C -0.869 175.263 176.094 0.064 0.000 1.058 95 V CA -0.735 61.505 62.300 -0.099 0.000 0.952 95 V CB 1.388 33.109 31.823 -0.169 0.000 1.019 95 V HN 1.007 nan 8.190 nan 0.000 0.445 96 Y N 0.535 120.772 120.300 -0.106 0.000 2.750 96 Y HA 0.623 5.173 4.550 -0.000 0.000 0.335 96 Y C 0.066 175.922 175.900 -0.074 0.000 1.252 96 Y CA 0.291 58.341 58.100 -0.083 0.000 1.064 96 Y CB 1.804 40.202 38.460 -0.104 0.000 1.321 96 Y HN 1.172 nan 8.280 nan 0.000 0.451 97 G N 2.716 111.122 108.800 -0.656 0.000 2.716 97 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 97 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 97 G C -0.125 174.567 174.900 -0.346 0.000 1.337 97 G CA -0.176 44.713 45.100 -0.352 0.000 0.829 97 G HN 0.813 nan 8.290 nan 0.000 0.599 98 N N -0.140 118.387 118.700 -0.289 0.000 2.061 98 N HA -0.137 4.603 4.740 -0.000 0.000 0.193 98 N C 1.562 176.710 175.510 -0.604 0.000 1.030 98 N CA 2.594 55.395 53.050 -0.415 0.000 0.856 98 N CB -0.304 37.974 38.487 -0.349 0.000 1.023 98 N HN 0.687 nan 8.380 nan 0.000 0.424 99 Y N -1.035 119.188 120.300 -0.129 0.000 2.917 99 Y HA 0.300 4.850 4.550 0.000 0.000 0.177 99 Y C 0.206 176.036 175.900 -0.117 0.000 0.935 99 Y CA -0.467 57.562 58.100 -0.120 0.000 1.653 99 Y CB -0.314 38.094 38.460 -0.087 0.000 1.223 99 Y HN -0.219 nan 8.280 nan 0.000 0.443 100 F N 3.020 122.965 119.950 -0.008 0.000 2.335 100 F HA 0.208 4.735 4.527 0.000 0.000 0.365 100 F C 0.624 176.472 175.800 0.079 0.000 1.122 100 F CA -2.109 55.815 58.000 -0.126 0.000 1.151 100 F CB -0.117 38.648 39.000 -0.392 0.000 1.282 100 F HN 0.337 nan 8.300 nan 0.000 0.513 101 D N 1.411 121.906 120.400 0.157 0.000 2.306 101 D HA -0.045 4.595 4.640 -0.000 0.000 0.239 101 D C 0.279 176.706 176.300 0.213 0.000 1.105 101 D CA 0.630 54.725 54.000 0.158 0.000 0.950 101 D CB -0.426 40.370 40.800 -0.006 0.000 1.036 101 D HN 0.098 nan 8.370 nan 0.000 0.428 102 V N 1.997 121.903 119.914 -0.013 0.000 2.381 102 V HA 0.102 4.222 4.120 -0.000 0.000 0.257 102 V C -0.148 175.989 176.094 0.071 0.000 1.057 102 V CA -0.638 61.672 62.300 0.017 0.000 1.013 102 V CB -0.885 30.830 31.823 -0.180 0.000 1.069 102 V HN 0.168 nan 8.190 nan 0.000 0.484 103 W N 3.166 124.421 121.300 -0.075 0.000 1.835 103 W HA 0.700 5.360 4.660 0.000 0.000 0.458 103 W C 0.892 177.400 176.519 -0.018 0.000 1.983 103 W CA -0.063 57.255 57.345 -0.045 0.000 2.219 103 W CB 0.060 29.469 29.460 -0.086 0.000 1.539 103 W HN 0.611 nan 8.180 nan 0.000 0.760 104 G N -1.362 107.643 108.800 0.342 0.000 2.680 104 G HA2 0.410 4.369 3.960 -0.000 0.000 0.290 104 G HA3 0.410 4.369 3.960 -0.000 0.000 0.290 104 G C -0.041 175.050 174.900 0.319 0.000 1.355 104 G CA -0.704 44.539 45.100 0.239 0.000 0.903 104 G HN 0.327 nan 8.290 nan 0.000 0.474 105 V N 0.527 120.572 119.914 0.219 0.000 2.277 105 V HA 0.090 4.210 4.120 -0.000 0.000 0.255 105 V C 1.859 178.144 176.094 0.318 0.000 1.074 105 V CA 2.794 65.222 62.300 0.214 0.000 1.058 105 V CB -1.448 30.451 31.823 0.127 0.000 0.656 105 V HN 2.252 nan 8.190 nan 0.000 0.449 106 G N -1.672 107.294 108.800 0.278 0.000 2.612 106 G HA2 0.091 4.051 3.960 -0.000 0.000 0.686 106 G HA3 0.091 4.051 3.960 -0.000 0.000 0.686 106 G C -0.437 174.477 174.900 0.024 0.000 1.274 106 G CA -0.205 44.931 45.100 0.059 0.000 0.849 106 G HN 0.571 nan 8.290 nan 0.000 0.595 107 T N -0.121 114.427 114.554 -0.012 0.000 2.956 107 T HA 0.710 5.060 4.350 -0.000 0.000 0.312 107 T C -0.004 174.704 174.700 0.014 0.000 1.151 107 T CA 0.465 62.577 62.100 0.020 0.000 1.024 107 T CB 1.356 70.259 68.868 0.058 0.000 1.140 107 T HN 1.197 nan 8.240 nan 0.000 0.473 108 T N 3.009 117.555 114.554 -0.013 0.000 2.771 108 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 108 T C -0.326 174.360 174.700 -0.023 0.000 0.954 108 T CA -0.558 61.538 62.100 -0.006 0.000 1.045 108 T CB 1.014 69.860 68.868 -0.038 0.000 0.917 108 T HN 0.389 nan 8.240 nan 0.000 0.484 109 V N 2.857 122.786 119.914 0.025 0.000 2.350 109 V HA 0.680 4.800 4.120 -0.000 0.000 0.285 109 V C 0.086 176.191 176.094 0.019 0.000 1.014 109 V CA -0.870 61.405 62.300 -0.042 0.000 0.831 109 V CB 1.080 32.792 31.823 -0.185 0.000 1.000 109 V HN 1.116 nan 8.190 nan 0.000 0.433 110 A N 5.100 127.911 122.820 -0.015 0.000 2.318 110 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 110 A C -0.731 176.871 177.584 0.030 0.000 1.170 110 A CA -0.531 51.514 52.037 0.014 0.000 0.810 110 A CB 1.524 20.505 19.000 -0.031 0.000 1.198 110 A HN 0.687 nan 8.150 nan 0.000 0.484 111 V N 2.709 122.663 119.914 0.067 0.000 2.349 111 V HA 0.722 4.842 4.120 -0.000 0.000 0.284 111 V C -0.040 176.113 176.094 0.100 0.000 1.014 111 V CA 0.149 62.491 62.300 0.071 0.000 0.826 111 V CB 0.313 32.178 31.823 0.071 0.000 1.009 111 V HN 1.312 nan 8.190 nan 0.000 0.431 112 S N 2.308 118.076 115.700 0.113 0.000 2.611 112 S HA 0.364 4.834 4.470 -0.000 0.000 0.270 112 S C 0.281 174.945 174.600 0.108 0.000 1.131 112 S CA 0.021 58.297 58.200 0.127 0.000 0.826 112 S CB 1.591 64.925 63.200 0.224 0.000 1.095 112 S HN 0.872 nan 8.310 nan 0.000 0.461 113 S N 0.353 116.085 115.700 0.055 0.000 2.556 113 S HA 0.554 5.024 4.470 -0.000 0.000 0.216 113 S C 1.070 175.667 174.600 -0.005 0.000 0.970 113 S CA 0.101 58.316 58.200 0.025 0.000 0.912 113 S CB -0.470 62.729 63.200 -0.001 0.000 0.790 113 S HN 1.390 nan 8.310 nan 0.000 0.504 114 A N 2.503 125.294 122.820 -0.048 0.000 2.387 114 A HA 0.507 4.827 4.320 -0.000 0.000 0.251 114 A C 0.781 178.334 177.584 -0.051 0.000 1.113 114 A CA 0.217 52.125 52.037 -0.215 0.000 0.794 114 A CB -0.336 18.235 19.000 -0.714 0.000 1.069 114 A HN 0.581 nan 8.150 nan 0.000 0.506 115 T N -1.753 112.736 114.554 -0.107 0.000 2.895 115 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 115 T C 0.089 174.925 174.700 0.226 0.000 1.014 115 T CA -0.380 61.757 62.100 0.061 0.000 1.037 115 T CB 0.963 69.840 68.868 0.015 0.000 1.006 115 T HN 0.586 nan 8.240 nan 0.000 0.468 116 T N 2.800 117.509 114.554 0.257 0.000 2.903 116 T HA 0.448 4.798 4.350 -0.000 0.000 0.314 116 T C -0.049 174.846 174.700 0.326 0.000 1.078 116 T CA -0.118 62.180 62.100 0.330 0.000 1.114 116 T CB 0.368 69.372 68.868 0.227 0.000 0.987 116 T HN 0.831 nan 8.240 nan 0.000 0.548 117 T N 1.625 116.436 114.554 0.429 0.000 3.295 117 T HA 0.538 4.888 4.350 -0.000 0.000 0.331 117 T C -0.546 174.232 174.700 0.130 0.000 1.142 117 T CA -0.731 61.562 62.100 0.321 0.000 1.078 117 T CB 1.297 70.433 68.868 0.447 0.000 1.150 117 T HN 0.766 nan 8.240 nan 0.000 0.465 118 A N 4.917 127.753 122.820 0.026 0.000 2.404 118 A HA 0.665 4.985 4.320 -0.000 0.000 0.273 118 A C -2.246 175.220 177.584 -0.197 0.000 1.144 118 A CA -1.102 50.837 52.037 -0.163 0.000 0.806 118 A CB -0.382 18.601 19.000 -0.028 0.000 1.080 118 A HN 0.491 nan 8.150 nan 0.000 0.509 119 P HA 0.124 nan 4.420 nan 0.000 0.272 119 P C -0.161 177.002 177.300 -0.228 0.000 1.248 119 P CA -0.016 62.938 63.100 -0.242 0.000 0.799 119 P CB 0.441 31.934 31.700 -0.345 0.000 0.997 120 S N -0.069 115.453 115.700 -0.298 0.000 2.269 120 S HA 0.260 4.730 4.470 -0.000 0.000 0.194 120 S C -0.284 173.786 174.600 -0.884 0.000 1.547 120 S CA -0.560 57.369 58.200 -0.451 0.000 1.186 120 S CB -0.160 62.833 63.200 -0.346 0.000 1.069 120 S HN 0.107 nan 8.310 nan 0.000 0.473 121 V N 4.194 123.785 119.914 -0.539 0.000 2.521 121 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 121 V C -0.648 175.248 176.094 -0.330 0.000 1.034 121 V CA 0.248 62.287 62.300 -0.435 0.000 1.045 121 V CB -0.163 31.521 31.823 -0.230 0.000 0.974 121 V HN 0.589 nan 8.190 nan 0.000 0.480 122 Y N 5.428 125.717 120.300 -0.019 0.000 2.570 122 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 122 Y C -2.211 173.701 175.900 0.019 0.000 1.014 122 Y CA -3.347 54.752 58.100 -0.001 0.000 1.063 122 Y CB 1.547 40.009 38.460 0.003 0.000 1.272 122 Y HN 0.387 nan 8.280 nan 0.000 0.477 123 P HA 0.226 nan 4.420 nan 0.000 0.274 123 P C -0.653 176.727 177.300 0.134 0.000 1.470 123 P CA 0.028 63.218 63.100 0.149 0.000 1.001 123 P CB 0.296 32.072 31.700 0.126 0.000 1.332 124 L N 4.472 125.774 121.223 0.132 0.000 2.382 124 L HA 0.112 4.452 4.340 -0.000 0.000 0.259 124 L C 0.508 177.417 176.870 0.064 0.000 1.291 124 L CA -0.437 54.460 54.840 0.095 0.000 1.176 124 L CB -0.113 42.001 42.059 0.092 0.000 1.373 124 L HN 0.114 nan 8.230 nan 0.000 0.426 125 V N 2.762 122.720 119.914 0.073 0.000 2.583 125 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 125 V C -1.675 174.441 176.094 0.036 0.000 1.051 125 V CA -1.671 60.676 62.300 0.078 0.000 1.010 125 V CB 0.612 32.516 31.823 0.134 0.000 0.988 125 V HN 0.496 nan 8.190 nan 0.000 0.478 126 P HA 0.120 nan 4.420 nan 0.000 0.257 126 P C 0.561 177.890 177.300 0.048 0.000 1.189 126 P CA 0.499 63.579 63.100 -0.033 0.000 0.780 126 P CB 0.061 31.684 31.700 -0.128 0.000 0.772 136 V N 0.390 120.248 119.914 -0.094 0.000 2.891 136 V HA 0.864 4.983 4.120 -0.000 0.000 0.304 136 V C -1.334 174.617 176.094 -0.239 0.000 1.171 136 V CA -0.346 61.849 62.300 -0.175 0.000 0.943 136 V CB 1.353 33.027 31.823 -0.250 0.000 1.037 136 V HN 0.627 nan 8.190 nan 0.000 0.427 137 T N 5.348 119.757 114.554 -0.242 0.000 2.841 137 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 137 T C -0.448 174.085 174.700 -0.278 0.000 0.991 137 T CA -0.195 61.757 62.100 -0.247 0.000 0.966 137 T CB 1.469 70.240 68.868 -0.161 0.000 0.962 137 T HN 0.611 nan 8.240 nan 0.000 0.438 138 L N 1.898 122.919 121.223 -0.336 0.000 2.777 138 L HA 1.041 5.381 4.340 -0.000 0.000 0.241 138 L C 1.045 177.811 176.870 -0.173 0.000 1.854 138 L CA -0.310 54.358 54.840 -0.286 0.000 2.070 138 L CB 0.305 42.132 42.059 -0.387 0.000 2.441 138 L HN 0.911 nan 8.230 nan 0.000 0.587 139 G N -1.930 106.841 108.800 -0.048 0.000 2.369 139 G HA2 0.264 4.224 3.960 -0.000 0.000 0.307 139 G HA3 0.264 4.224 3.960 -0.000 0.000 0.307 139 G C -2.154 172.979 174.900 0.389 0.000 1.327 139 G CA -0.630 44.603 45.100 0.222 0.000 0.963 139 G HN 0.576 nan 8.290 nan 0.000 0.590 140 c N -0.103 118.712 118.600 0.359 0.000 2.431 140 c HA 0.685 5.255 4.570 -0.000 0.000 0.321 140 c C 0.172 174.304 174.090 0.069 0.000 1.202 140 c CA -0.614 55.803 56.329 0.147 0.000 1.398 140 c CB 0.453 42.941 42.510 -0.037 0.000 2.047 140 c HN 0.926 nan 8.230 nan 0.000 0.465 141 L N 4.945 126.201 121.223 0.056 0.000 2.371 141 L HA 0.728 5.068 4.340 -0.000 0.000 0.272 141 L C -0.524 176.294 176.870 -0.087 0.000 1.124 141 L CA 0.496 55.351 54.840 0.025 0.000 0.816 141 L CB 1.082 43.193 42.059 0.087 0.000 1.129 141 L HN 0.498 nan 8.230 nan 0.000 0.448 142 V N 5.687 125.560 119.914 -0.068 0.000 2.462 142 V HA 0.512 4.632 4.120 -0.000 0.000 0.288 142 V C -0.008 176.083 176.094 -0.004 0.000 1.020 142 V CA -0.770 61.462 62.300 -0.114 0.000 0.857 142 V CB 1.023 32.778 31.823 -0.115 0.000 1.013 142 V HN 0.793 nan 8.190 nan 0.000 0.431 143 K N 1.914 122.254 120.400 -0.099 0.000 2.331 143 K HA 0.728 5.048 4.320 -0.000 0.000 0.238 143 K C 0.631 177.136 176.600 -0.158 0.000 1.058 143 K CA -0.411 55.841 56.287 -0.058 0.000 0.871 143 K CB 2.005 34.455 32.500 -0.083 0.000 1.292 143 K HN 0.955 nan 8.250 nan 0.000 0.470 144 G N 1.950 110.494 108.800 -0.427 0.000 2.325 144 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.274 144 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.274 144 G C -0.842 173.748 174.900 -0.517 0.000 0.921 144 G CA 1.283 45.752 45.100 -1.051 0.000 1.340 144 G HN 0.544 nan 8.290 nan 0.000 0.447 145 Y N -0.884 119.308 120.300 -0.181 0.000 2.609 145 Y HA 0.839 5.389 4.550 -0.000 0.000 0.336 145 Y C -1.084 175.275 175.900 0.765 0.000 1.129 145 Y CA -3.041 55.206 58.100 0.245 0.000 1.040 145 Y CB 1.241 39.667 38.460 -0.057 0.000 1.310 145 Y HN 0.824 nan 8.280 nan 0.000 0.460 146 F N 3.462 123.790 119.950 0.630 0.000 2.680 146 F HA 0.610 5.137 4.527 -0.000 0.000 0.315 146 F C -3.160 172.909 175.800 0.449 0.000 1.099 146 F CA -1.455 56.840 58.000 0.492 0.000 1.033 146 F CB 2.216 41.355 39.000 0.233 0.000 1.285 146 F HN 0.493 nan 8.300 nan 0.000 0.457 147 P HA 0.266 nan 4.420 nan 0.000 0.287 147 P C -0.945 176.251 177.300 -0.173 0.000 1.296 147 P CA -0.323 62.331 63.100 -0.743 0.000 0.811 147 P CB 1.530 32.686 31.700 -0.905 0.000 1.211 148 E N 0.334 120.225 120.200 -0.515 0.000 2.425 148 E HA 0.153 4.503 4.350 -0.000 0.000 0.258 148 E C -1.789 174.647 176.600 -0.273 0.000 1.151 148 E CA -1.153 54.937 56.400 -0.517 0.000 0.958 148 E CB -0.024 28.990 29.700 -1.144 0.000 0.968 148 E HN 0.381 nan 8.360 nan 0.000 0.451 149 P HA 0.179 nan 4.420 nan 0.000 0.292 149 P C -1.027 176.178 177.300 -0.159 0.000 1.300 149 P CA -0.557 62.443 63.100 -0.167 0.000 0.900 149 P CB 1.394 33.016 31.700 -0.129 0.000 1.139 150 V N -1.533 118.265 119.914 -0.194 0.000 3.096 150 V HA 0.895 5.015 4.120 -0.000 0.000 0.319 150 V C 0.092 176.085 176.094 -0.168 0.000 1.082 150 V CA -0.618 61.529 62.300 -0.254 0.000 1.022 150 V CB 1.074 32.588 31.823 -0.514 0.000 1.103 150 V HN 0.807 nan 8.190 nan 0.000 0.455 151 T N -0.480 113.980 114.554 -0.157 0.000 2.881 151 T HA 0.742 5.092 4.350 -0.000 0.000 0.291 151 T C -0.877 173.730 174.700 -0.154 0.000 0.990 151 T CA -0.524 61.502 62.100 -0.123 0.000 0.976 151 T CB 1.117 69.929 68.868 -0.093 0.000 0.970 151 T HN 0.788 nan 8.240 nan 0.000 0.438 152 V N 3.616 123.436 119.914 -0.157 0.000 2.667 152 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 152 V C 0.008 175.957 176.094 -0.241 0.000 1.048 152 V CA -0.835 61.319 62.300 -0.245 0.000 0.928 152 V CB 1.933 33.599 31.823 -0.261 0.000 1.004 152 V HN 0.974 nan 8.190 nan 0.000 0.444 153 K N 1.636 121.804 120.400 -0.387 0.000 2.499 153 K HA 0.596 4.916 4.320 -0.000 0.000 0.277 153 K C -2.099 174.173 176.600 -0.547 0.000 1.025 153 K CA -0.736 55.377 56.287 -0.290 0.000 0.900 153 K CB 2.704 35.125 32.500 -0.131 0.000 1.494 153 K HN 0.595 nan 8.250 nan 0.000 0.442 154 W N 0.463 121.715 121.300 -0.079 0.000 2.839 154 W HA 0.290 4.950 4.660 -0.000 0.000 0.334 154 W C -0.407 176.055 176.519 -0.096 0.000 1.064 154 W CA -0.308 56.978 57.345 -0.099 0.000 1.236 154 W CB 1.264 30.685 29.460 -0.065 0.000 1.405 154 W HN 0.713 nan 8.180 nan 0.000 0.478 155 N N 2.030 120.757 118.700 0.045 0.000 2.735 155 N HA -0.292 4.448 4.740 -0.000 0.000 0.248 155 N C -0.854 174.719 175.510 0.104 0.000 1.083 155 N CA 1.223 54.290 53.050 0.028 0.000 0.703 155 N CB -2.098 36.472 38.487 0.139 0.000 1.005 155 N HN 0.693 nan 8.380 nan 0.000 0.550 156 Y N -2.731 117.597 120.300 0.046 0.000 3.477 156 Y HA -0.194 4.356 4.550 -0.000 0.000 0.216 156 Y C 1.557 177.472 175.900 0.026 0.000 1.296 156 Y CA 1.262 59.373 58.100 0.018 0.000 1.535 156 Y CB -1.687 36.783 38.460 0.017 0.000 1.482 156 Y HN 0.583 nan 8.280 nan 0.000 0.597 157 G N -1.950 106.922 108.800 0.119 0.000 2.179 157 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 157 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 157 G C 1.139 176.102 174.900 0.104 0.000 0.977 157 G CA 0.790 45.949 45.100 0.099 0.000 0.641 157 G HN 1.358 nan 8.290 nan 0.000 0.533 158 A N 0.314 123.210 122.820 0.126 0.000 1.823 158 A HA 0.455 4.774 4.320 -0.000 0.000 0.214 158 A C 1.469 179.109 177.584 0.093 0.000 1.225 158 A CA 1.310 53.411 52.037 0.106 0.000 0.604 158 A CB -0.329 18.743 19.000 0.121 0.000 0.878 158 A HN 1.070 nan 8.150 nan 0.000 0.450 159 L N 2.376 123.664 121.223 0.108 0.000 2.742 159 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 159 L C 0.454 177.377 176.870 0.090 0.000 1.141 159 L CA 1.455 56.346 54.840 0.085 0.000 0.987 159 L CB -0.050 42.063 42.059 0.090 0.000 1.319 159 L HN 0.531 nan 8.230 nan 0.000 0.478 160 S N 1.015 116.748 115.700 0.054 0.000 2.902 160 S HA 0.349 4.819 4.470 -0.000 0.000 0.250 160 S C 0.023 174.636 174.600 0.021 0.000 1.046 160 S CA -0.602 57.630 58.200 0.053 0.000 1.069 160 S CB 0.340 63.572 63.200 0.055 0.000 0.967 160 S HN 0.474 nan 8.310 nan 0.000 0.530 161 S N 0.395 116.091 115.700 -0.007 0.000 2.619 161 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 161 S C 0.666 175.230 174.600 -0.059 0.000 1.150 161 S CA -0.143 58.042 58.200 -0.024 0.000 0.978 161 S CB 1.324 64.513 63.200 -0.018 0.000 1.041 161 S HN 1.285 nan 8.310 nan 0.000 0.485 162 G N 1.336 110.100 108.800 -0.060 0.000 2.176 162 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 162 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 162 G C 0.003 174.835 174.900 -0.114 0.000 0.986 162 G CA -0.095 44.951 45.100 -0.090 0.000 0.643 162 G HN 0.816 nan 8.290 nan 0.000 0.522 163 V N 1.800 121.664 119.914 -0.083 0.000 2.508 163 V HA 0.551 4.671 4.120 -0.000 0.000 0.281 163 V C 0.572 176.663 176.094 -0.006 0.000 1.041 163 V CA -0.103 62.162 62.300 -0.058 0.000 1.016 163 V CB 1.256 33.105 31.823 0.044 0.000 0.984 163 V HN 0.289 nan 8.190 nan 0.000 0.478 164 R N 2.795 123.299 120.500 0.006 0.000 2.585 164 R HA 0.284 4.624 4.340 -0.000 0.000 0.278 164 R C -0.423 175.917 176.300 0.067 0.000 1.663 164 R CA -0.333 55.782 56.100 0.025 0.000 1.592 164 R CB 1.072 31.369 30.300 -0.005 0.000 1.200 164 R HN 0.651 nan 8.270 nan 0.000 0.611 165 T N 2.265 116.875 114.554 0.093 0.000 2.739 165 T HA 0.157 4.507 4.350 -0.000 0.000 0.298 165 T C 1.234 175.976 174.700 0.069 0.000 0.929 165 T CA -0.322 61.838 62.100 0.101 0.000 1.014 165 T CB 0.694 69.624 68.868 0.103 0.000 0.914 165 T HN 0.282 nan 8.240 nan 0.000 0.509 166 V N 2.377 122.331 119.914 0.067 0.000 3.611 166 V HA 0.503 4.623 4.120 -0.000 0.000 0.296 166 V C 1.009 177.143 176.094 0.066 0.000 1.091 166 V CA -0.765 61.571 62.300 0.059 0.000 1.103 166 V CB 0.863 32.720 31.823 0.057 0.000 1.157 166 V HN 0.726 nan 8.190 nan 0.000 0.471 167 S N 0.554 116.294 115.700 0.067 0.000 2.641 167 S HA 0.538 5.008 4.470 -0.000 0.000 0.261 167 S C 0.159 174.824 174.600 0.108 0.000 1.257 167 S CA 0.019 58.267 58.200 0.081 0.000 0.983 167 S CB 0.552 63.797 63.200 0.075 0.000 0.990 167 S HN 1.965 nan 8.310 nan 0.000 0.572 168 S N 0.426 116.211 115.700 0.142 0.000 2.526 168 S HA 0.743 5.213 4.470 -0.000 0.000 0.293 168 S C -1.081 173.641 174.600 0.204 0.000 1.092 168 S CA -0.758 57.559 58.200 0.195 0.000 0.980 168 S CB 1.321 64.691 63.200 0.284 0.000 1.048 168 S HN 0.570 nan 8.310 nan 0.000 0.483 169 V N 2.711 122.718 119.914 0.155 0.000 2.715 169 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 169 V C -0.356 175.758 176.094 0.032 0.000 1.054 169 V CA -0.963 61.396 62.300 0.097 0.000 0.928 169 V CB 1.709 33.571 31.823 0.064 0.000 1.007 169 V HN 0.916 nan 8.190 nan 0.000 0.437 170 L N 3.440 124.637 121.223 -0.043 0.000 2.380 170 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 170 L C -0.172 176.656 176.870 -0.070 0.000 1.138 170 L CA 1.015 55.762 54.840 -0.155 0.000 0.832 170 L CB 0.682 42.624 42.059 -0.194 0.000 1.124 170 L HN 0.857 nan 8.230 nan 0.000 0.454 171 Q N 2.649 122.414 119.800 -0.057 0.000 2.541 171 Q HA 0.209 4.549 4.340 -0.000 0.000 0.259 171 Q C -0.480 175.535 176.000 0.025 0.000 0.974 171 Q CA -0.025 55.771 55.803 -0.011 0.000 0.955 171 Q CB 1.604 30.354 28.738 0.020 0.000 1.517 171 Q HN 0.713 nan 8.270 nan 0.000 0.412 172 S N 1.411 117.106 115.700 -0.009 0.000 3.635 172 S HA -0.225 4.244 4.470 -0.000 0.000 0.328 172 S C 0.692 175.175 174.600 -0.195 0.000 1.135 172 S CA 1.374 59.564 58.200 -0.016 0.000 0.942 172 S CB -1.776 61.512 63.200 0.146 0.000 0.930 172 S HN 1.559 nan 8.310 nan 0.000 0.512 173 G N -0.414 108.236 108.800 -0.250 0.000 2.283 173 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 173 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 173 G C -0.118 174.463 174.900 -0.532 0.000 1.029 173 G CA 0.661 45.497 45.100 -0.439 0.000 0.840 173 G HN 0.731 nan 8.290 nan 0.000 0.505 174 F N -1.350 118.490 119.950 -0.183 0.000 2.565 174 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 174 F C 0.329 175.957 175.800 -0.287 0.000 1.091 174 F CA -1.529 56.378 58.000 -0.155 0.000 0.915 174 F CB 1.530 40.474 39.000 -0.094 0.000 1.208 174 F HN 0.026 nan 8.300 nan 0.000 0.453 175 Y N 0.998 121.248 120.300 -0.083 0.000 2.301 175 Y HA 0.461 5.011 4.550 -0.000 0.000 0.325 175 Y C 0.102 175.832 175.900 -0.283 0.000 1.203 175 Y CA -0.154 57.736 58.100 -0.351 0.000 1.255 175 Y CB 1.617 39.577 38.460 -0.832 0.000 1.232 175 Y HN 0.316 nan 8.280 nan 0.000 0.501 176 S N 3.622 119.405 115.700 0.138 0.000 2.776 176 S HA 0.497 4.967 4.470 -0.000 0.000 0.284 176 S C -1.614 173.113 174.600 0.212 0.000 1.160 176 S CA -0.750 57.554 58.200 0.174 0.000 1.051 176 S CB 0.633 63.887 63.200 0.090 0.000 1.037 176 S HN 0.489 nan 8.310 nan 0.000 0.485 177 L N 0.858 122.230 121.223 0.248 0.000 2.333 177 L HA 0.964 5.304 4.340 -0.000 0.000 0.269 177 L C -0.169 176.760 176.870 0.098 0.000 1.010 177 L CA -0.526 54.410 54.840 0.160 0.000 0.818 177 L CB 1.101 43.254 42.059 0.156 0.000 1.306 177 L HN 0.423 nan 8.230 nan 0.000 0.430 178 S N 0.670 116.420 115.700 0.083 0.000 2.766 178 S HA 0.903 5.372 4.470 -0.000 0.000 0.307 178 S C -0.522 174.130 174.600 0.086 0.000 1.121 178 S CA -0.636 57.608 58.200 0.074 0.000 0.980 178 S CB 1.552 64.794 63.200 0.070 0.000 1.159 178 S HN 0.965 nan 8.310 nan 0.000 0.546 179 S N -0.043 115.726 115.700 0.115 0.000 2.542 179 S HA 0.664 5.134 4.470 -0.000 0.000 0.276 179 S C -2.345 172.372 174.600 0.196 0.000 1.148 179 S CA -0.595 57.711 58.200 0.178 0.000 0.886 179 S CB 0.316 63.663 63.200 0.245 0.000 1.109 179 S HN 0.463 nan 8.310 nan 0.000 0.458 180 L N 3.330 124.622 121.223 0.115 0.000 2.445 180 L HA 0.903 5.243 4.340 -0.000 0.000 0.262 180 L C -0.536 176.227 176.870 -0.178 0.000 0.974 180 L CA -0.641 54.178 54.840 -0.035 0.000 0.822 180 L CB 1.766 43.796 42.059 -0.048 0.000 1.339 180 L HN 0.546 nan 8.230 nan 0.000 0.409 181 V N 0.322 119.990 119.914 -0.410 0.000 3.159 181 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 181 V C -1.246 174.595 176.094 -0.421 0.000 1.190 181 V CA -0.047 61.966 62.300 -0.477 0.000 1.037 181 V CB 2.892 34.205 31.823 -0.850 0.000 1.060 181 V HN 0.808 nan 8.190 nan 0.000 0.437 182 T N 2.682 117.046 114.554 -0.318 0.000 2.952 182 T HA 0.695 5.045 4.350 -0.000 0.000 0.305 182 T C -1.073 173.509 174.700 -0.197 0.000 1.064 182 T CA -0.155 61.791 62.100 -0.256 0.000 1.008 182 T CB 1.523 70.280 68.868 -0.185 0.000 1.078 182 T HN 1.273 nan 8.240 nan 0.000 0.459 183 V N 0.894 120.700 119.914 -0.180 0.000 3.130 183 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 183 V C -2.949 173.104 176.094 -0.067 0.000 1.158 183 V CA -3.109 59.128 62.300 -0.105 0.000 1.029 183 V CB 1.232 33.006 31.823 -0.081 0.000 1.057 183 V HN 0.572 nan 8.190 nan 0.000 0.436 184 P HA 0.071 nan 4.420 nan 0.000 0.261 184 P C 0.986 178.304 177.300 0.030 0.000 1.173 184 P CA 0.833 63.932 63.100 -0.002 0.000 0.760 184 P CB 0.588 32.294 31.700 0.010 0.000 0.783 185 S N 0.741 116.461 115.700 0.035 0.000 2.595 185 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 185 S C 1.462 176.133 174.600 0.118 0.000 0.974 185 S CA 0.997 59.251 58.200 0.089 0.000 0.942 185 S CB -0.900 62.341 63.200 0.067 0.000 0.766 185 S HN 0.507 nan 8.310 nan 0.000 0.536 186 S N 1.435 117.184 115.700 0.081 0.000 2.439 186 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 186 S C 1.553 176.201 174.600 0.080 0.000 1.029 186 S CA 0.596 58.836 58.200 0.067 0.000 0.946 186 S CB -1.028 62.196 63.200 0.040 0.000 0.797 186 S HN 0.692 nan 8.310 nan 0.000 0.504 187 T N -2.217 112.399 114.554 0.102 0.000 3.284 187 T HA 0.400 4.750 4.350 -0.000 0.000 0.249 187 T C -0.761 174.067 174.700 0.213 0.000 0.944 187 T CA -0.738 61.428 62.100 0.111 0.000 0.919 187 T CB -0.988 67.929 68.868 0.081 0.000 1.089 187 T HN 0.563 nan 8.240 nan 0.000 0.576 188 W N 1.935 123.229 121.300 -0.011 0.000 3.425 188 W HA 0.506 5.166 4.660 -0.000 0.000 0.318 188 W C -2.969 173.547 176.519 -0.005 0.000 1.201 188 W CA -2.083 55.257 57.345 -0.009 0.000 1.212 188 W CB 1.546 30.994 29.460 -0.020 0.000 1.355 188 W HN -0.050 nan 8.180 nan 0.000 0.515 189 P HA 0.133 nan 4.420 nan 0.000 0.220 189 P C 0.318 177.444 177.300 -0.291 0.000 1.778 189 P CA 0.153 62.671 63.100 -0.970 0.000 0.912 189 P CB -0.067 30.956 31.700 -1.128 0.000 1.861 190 S N -1.975 113.669 115.700 -0.094 0.000 2.634 190 S HA 0.170 4.640 4.470 -0.000 0.000 0.221 190 S C 0.598 175.212 174.600 0.023 0.000 0.952 190 S CA -0.259 57.922 58.200 -0.032 0.000 0.930 190 S CB -0.129 63.065 63.200 -0.010 0.000 0.780 190 S HN 0.237 nan 8.310 nan 0.000 0.498 191 Q N 0.070 119.910 119.800 0.067 0.000 2.565 191 Q HA 0.327 4.667 4.340 -0.000 0.000 0.294 191 Q C -1.334 174.741 176.000 0.124 0.000 1.005 191 Q CA -0.695 55.162 55.803 0.091 0.000 0.771 191 Q CB 1.539 30.336 28.738 0.098 0.000 1.486 191 Q HN 0.091 nan 8.270 nan 0.000 0.422 192 T N 1.351 115.974 114.554 0.116 0.000 2.754 192 T HA 0.141 4.491 4.350 -0.000 0.000 0.282 192 T C -0.276 174.520 174.700 0.160 0.000 0.923 192 T CA 0.067 62.244 62.100 0.129 0.000 1.164 192 T CB -0.222 68.720 68.868 0.123 0.000 0.873 192 T HN 0.171 nan 8.240 nan 0.000 0.537 193 V N 7.369 127.403 119.914 0.201 0.000 2.288 193 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 193 V C 0.301 176.542 176.094 0.245 0.000 1.048 193 V CA -0.605 61.843 62.300 0.247 0.000 0.842 193 V CB -0.431 31.587 31.823 0.324 0.000 1.064 193 V HN 0.743 nan 8.190 nan 0.000 0.472 194 I N 2.200 122.909 120.570 0.233 0.000 2.582 194 I HA 0.743 4.913 4.170 -0.000 0.000 0.292 194 I C -0.268 175.822 176.117 -0.044 0.000 1.066 194 I CA -0.704 60.636 61.300 0.066 0.000 1.053 194 I CB 2.096 40.029 38.000 -0.112 0.000 1.241 194 I HN 0.524 nan 8.210 nan 0.000 0.421 195 c N 2.962 121.344 118.600 -0.364 0.000 2.291 195 c HA 0.527 5.097 4.570 -0.000 0.000 0.322 195 c C -0.109 173.617 174.090 -0.608 0.000 1.205 195 c CA -0.763 54.990 56.329 -0.960 0.000 1.495 195 c CB -0.286 41.360 42.510 -1.441 0.000 2.127 195 c HN 0.776 nan 8.230 nan 0.000 0.452 196 N N 2.107 120.475 118.700 -0.554 0.000 2.483 196 N HA 0.380 5.120 4.740 -0.000 0.000 0.264 196 N C -0.600 174.709 175.510 -0.335 0.000 1.197 196 N CA 0.186 53.019 53.050 -0.362 0.000 0.927 196 N CB 1.541 39.863 38.487 -0.274 0.000 1.065 196 N HN 0.726 nan 8.380 nan 0.000 0.461 197 V N 0.824 120.594 119.914 -0.239 0.000 2.498 197 V HA 0.481 4.601 4.120 -0.000 0.000 0.283 197 V C -0.135 175.870 176.094 -0.147 0.000 1.015 197 V CA -1.046 61.124 62.300 -0.218 0.000 0.867 197 V CB 1.157 32.837 31.823 -0.238 0.000 1.025 197 V HN 0.730 nan 8.190 nan 0.000 0.441 198 A N 2.504 125.250 122.820 -0.124 0.000 2.312 198 A HA 0.822 5.142 4.320 -0.000 0.000 0.328 198 A C -0.700 176.854 177.584 -0.050 0.000 1.158 198 A CA -0.447 51.546 52.037 -0.073 0.000 0.821 198 A CB 0.819 19.780 19.000 -0.064 0.000 1.170 198 A HN 1.060 nan 8.150 nan 0.000 0.490 199 H N 2.812 121.801 119.070 -0.134 0.000 2.675 199 H HA 0.436 4.992 4.556 -0.000 0.000 0.258 199 H C -2.418 172.861 175.328 -0.081 0.000 1.271 199 H CA -1.856 54.108 56.048 -0.140 0.000 1.462 199 H CB 1.279 30.961 29.762 -0.133 0.000 1.467 199 H HN 0.321 nan 8.280 nan 0.000 0.501 200 P HA -0.188 nan 4.420 nan 0.000 0.218 200 P C 1.204 178.319 177.300 -0.309 0.000 1.146 200 P CA 1.742 64.697 63.100 -0.241 0.000 0.813 200 P CB 0.256 31.838 31.700 -0.196 0.000 0.778 201 A N 0.200 122.647 122.820 -0.622 0.000 1.845 201 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 201 A C 2.134 179.627 177.584 -0.152 0.000 1.195 201 A CA 2.428 54.209 52.037 -0.427 0.000 0.616 201 A CB -1.406 17.288 19.000 -0.510 0.000 0.832 201 A HN 0.345 nan 8.150 nan 0.000 0.443 202 S N -1.221 114.468 115.700 -0.019 0.000 2.614 202 S HA 0.252 4.721 4.470 -0.000 0.000 0.230 202 S C 0.214 174.862 174.600 0.080 0.000 0.952 202 S CA 0.143 58.434 58.200 0.151 0.000 0.949 202 S CB -0.475 62.906 63.200 0.301 0.000 0.786 202 S HN 0.422 nan 8.310 nan 0.000 0.478 203 K N 0.746 121.144 120.400 -0.003 0.000 3.777 203 K HA -0.146 4.174 4.320 -0.000 0.000 0.276 203 K C -0.043 176.570 176.600 0.021 0.000 0.877 203 K CA 0.716 56.998 56.287 -0.009 0.000 0.724 203 K CB -2.190 30.304 32.500 -0.011 0.000 1.589 203 K HN 0.668 nan 8.250 nan 0.000 0.444 204 V N -3.083 116.857 119.914 0.043 0.000 3.167 204 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 204 V C -0.616 175.487 176.094 0.015 0.000 1.207 204 V CA -0.932 61.389 62.300 0.035 0.000 1.059 204 V CB 2.690 34.542 31.823 0.048 0.000 1.079 204 V HN 0.237 nan 8.190 nan 0.000 0.446 205 D N -0.212 120.187 120.400 -0.002 0.000 2.583 205 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 205 D C -1.872 174.408 176.300 -0.033 0.000 1.209 205 D CA -0.448 53.537 54.000 -0.024 0.000 0.848 205 D CB 2.314 43.105 40.800 -0.016 0.000 1.431 205 D HN 0.809 nan 8.370 nan 0.000 0.436 206 L N 3.470 124.656 121.223 -0.061 0.000 2.529 206 L HA 0.413 4.753 4.340 -0.000 0.000 0.258 206 L C -0.943 175.879 176.870 -0.081 0.000 1.032 206 L CA -0.446 54.357 54.840 -0.062 0.000 0.899 206 L CB 0.851 42.862 42.059 -0.080 0.000 1.174 206 L HN 0.587 nan 8.230 nan 0.000 0.458 207 I N 3.972 124.513 120.570 -0.047 0.000 2.472 207 I HA 0.010 4.180 4.170 -0.000 0.000 0.305 207 I C 0.979 177.060 176.117 -0.059 0.000 1.196 207 I CA 0.345 61.608 61.300 -0.062 0.000 1.613 207 I CB -0.044 37.972 38.000 0.028 0.000 1.501 207 I HN 0.511 nan 8.210 nan 0.000 0.754 208 K N 5.531 125.874 120.400 -0.096 0.000 2.440 208 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 208 K C -0.119 176.465 176.600 -0.027 0.000 1.044 208 K CA -0.425 55.831 56.287 -0.052 0.000 0.962 208 K CB 0.755 33.218 32.500 -0.061 0.000 1.269 208 K HN 0.606 nan 8.250 nan 0.000 0.505 209 E N 1.329 121.547 120.200 0.030 0.000 2.531 209 E HA 0.149 4.499 4.350 -0.000 0.000 0.323 209 E C -0.997 175.682 176.600 0.131 0.000 0.908 209 E CA -0.585 55.865 56.400 0.084 0.000 0.792 209 E CB 0.551 30.295 29.700 0.075 0.000 1.360 209 E HN 0.236 nan 8.360 nan 0.000 0.394 210 I N 2.751 123.439 120.570 0.197 0.000 2.293 210 I HA 0.136 4.306 4.170 -0.000 0.000 0.299 210 I C 0.398 176.690 176.117 0.291 0.000 1.153 210 I CA -0.044 61.391 61.300 0.225 0.000 1.302 210 I CB -0.650 37.495 38.000 0.241 0.000 1.460 210 I HN 0.462 nan 8.210 nan 0.000 0.552 211 S N 0.000 115.828 115.700 0.214 0.000 2.498 211 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 211 S CA 0.000 58.308 58.200 0.180 0.000 1.107 211 S CB 0.000 63.248 63.200 0.080 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517