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 1cbv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQPVETGGG LVQPKGSLKL ScAASGFSFN TNAMNWVRQA PGKGLEWVAR DATA SEQUENCE IRSKSNNYAT YYADSVKDRF TISRDDSQNM LYLQMNNLKT EDTAMYYcVR DATA SEQUENCE DQTGTAWFAY WGQGTLVTVS AAKTTPPSVY PLAPGCGDTT GSSVTLGcLV DATA SEQUENCE KGYFPESVTV TWNSGSLSSS VHTFPALLQS GLYTMSSSVT VPSSTWPSQT DATA SEQUENCE VTcSVAHPAS STTVDKKLE 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 0.000 176.579 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 0.350 120.207 119.914 -0.095 0.000 2.453 2 V HA 0.028 4.159 4.120 0.018 0.000 0.247 2 V C 0.794 176.828 176.094 -0.101 0.000 1.048 2 V CA 2.007 64.223 62.300 -0.140 0.000 1.049 2 V CB -0.829 30.818 31.823 -0.294 0.000 0.672 2 V HN 0.834 nan 8.190 nan 0.000 0.457 3 Q N -0.309 119.447 119.800 -0.074 0.000 3.213 3 Q HA -0.133 4.218 4.340 0.018 0.000 0.028 3 Q C -3.036 172.950 176.000 -0.024 0.000 1.698 3 Q CA 0.620 56.412 55.803 -0.019 0.000 0.249 3 Q CB -1.985 26.751 28.738 -0.002 0.000 0.584 3 Q HN 0.511 nan 8.270 nan 0.000 0.322 4 P HA 0.629 nan 4.420 nan 0.000 0.301 4 P C -1.180 176.144 177.300 0.041 0.000 1.350 4 P CA -0.661 62.447 63.100 0.013 0.000 0.941 4 P CB 1.938 33.639 31.700 0.002 0.000 1.128 5 V N 2.659 122.591 119.914 0.031 0.000 2.760 5 V HA 0.531 4.662 4.120 0.018 0.000 0.309 5 V C -0.418 175.711 176.094 0.059 0.000 1.077 5 V CA -0.673 61.657 62.300 0.051 0.000 0.910 5 V CB 2.319 34.162 31.823 0.034 0.000 1.008 5 V HN 0.597 nan 8.190 nan 0.000 0.424 6 E N 2.214 122.471 120.200 0.094 0.000 2.340 6 E HA 0.838 5.199 4.350 0.018 0.000 0.273 6 E C -1.007 175.653 176.600 0.099 0.000 0.891 6 E CA -0.666 55.819 56.400 0.140 0.000 0.757 6 E CB 2.761 32.624 29.700 0.273 0.000 1.231 6 E HN 0.690 nan 8.360 nan 0.000 0.439 7 T N -3.267 111.336 114.554 0.082 0.000 2.618 7 T HA 0.623 4.984 4.350 0.018 0.000 0.293 7 T C 0.712 175.418 174.700 0.010 0.000 1.093 7 T CA -0.515 61.609 62.100 0.040 0.000 1.061 7 T CB 0.982 69.867 68.868 0.029 0.000 1.498 7 T HN 1.018 nan 8.240 nan 0.000 0.494 8 G N -0.221 108.575 108.800 -0.008 0.000 2.160 8 G HA2 0.099 4.070 3.960 0.018 0.000 0.251 8 G HA3 0.099 4.070 3.960 0.018 0.000 0.251 8 G C 0.410 175.269 174.900 -0.069 0.000 1.008 8 G CA 0.083 45.162 45.100 -0.034 0.000 0.724 8 G HN 1.260 nan 8.290 nan 0.000 0.514 9 G N -0.777 107.994 108.800 -0.050 0.000 2.415 9 G HA2 0.814 4.785 3.960 0.018 0.000 0.269 9 G HA3 0.814 4.785 3.960 0.018 0.000 0.269 9 G C 0.491 175.368 174.900 -0.039 0.000 1.209 9 G CA 0.365 45.430 45.100 -0.058 0.000 0.835 9 G HN 1.467 nan 8.290 nan 0.000 0.534 10 G N -0.015 108.764 108.800 -0.036 0.000 2.494 10 G HA2 0.450 4.421 3.960 0.018 0.000 0.308 10 G HA3 0.450 4.421 3.960 0.018 0.000 0.308 10 G C -1.354 173.554 174.900 0.014 0.000 1.263 10 G CA -0.916 44.177 45.100 -0.012 0.000 0.840 10 G HN 0.664 nan 8.290 nan 0.000 0.479 11 L N 1.732 122.980 121.223 0.041 0.000 2.255 11 L HA 0.601 4.952 4.340 0.018 0.000 0.289 11 L C 0.254 177.161 176.870 0.062 0.000 1.046 11 L CA -0.873 54.025 54.840 0.097 0.000 0.816 11 L CB -0.135 42.021 42.059 0.162 0.000 1.197 11 L HN 0.574 nan 8.230 nan 0.000 0.427 12 V N 0.652 120.598 119.914 0.054 0.000 2.495 12 V HA 0.520 4.651 4.120 0.018 0.000 0.298 12 V C 0.157 176.269 176.094 0.030 0.000 1.031 12 V CA -0.927 61.386 62.300 0.021 0.000 0.871 12 V CB 1.942 33.758 31.823 -0.012 0.000 0.988 12 V HN 0.727 nan 8.190 nan 0.000 0.432 13 Q N 2.877 122.682 119.800 0.008 0.000 2.421 13 Q HA 0.355 4.706 4.340 0.018 0.000 0.255 13 Q C -2.440 173.559 176.000 -0.001 0.000 1.013 13 Q CA -1.601 54.199 55.803 -0.006 0.000 0.895 13 Q CB 0.275 28.999 28.738 -0.024 0.000 1.271 13 Q HN 0.532 nan 8.270 nan 0.000 0.460 14 P HA -0.098 nan 4.420 nan 0.000 0.266 14 P C -0.338 176.962 177.300 -0.001 0.000 1.193 14 P CA 0.603 63.707 63.100 0.007 0.000 0.770 14 P CB 0.353 32.056 31.700 0.005 0.000 0.836 15 K N -0.834 119.568 120.400 0.004 0.000 3.391 15 K HA -0.144 4.187 4.320 0.018 0.000 0.307 15 K C 0.913 177.507 176.600 -0.011 0.000 1.304 15 K CA 0.786 57.072 56.287 -0.002 0.000 0.904 15 K CB -2.134 30.363 32.500 -0.006 0.000 1.293 15 K HN 0.722 nan 8.250 nan 0.000 0.470 16 G N 0.208 109.000 108.800 -0.014 0.000 2.510 16 G HA2 0.574 4.545 3.960 0.018 0.000 0.280 16 G HA3 0.574 4.545 3.960 0.018 0.000 0.280 16 G C -0.505 174.367 174.900 -0.047 0.000 1.386 16 G CA -0.199 44.883 45.100 -0.029 0.000 1.047 16 G HN 0.086 nan 8.290 nan 0.000 0.527 17 S N -1.542 114.117 115.700 -0.068 0.000 2.541 17 S HA 0.627 5.108 4.470 0.018 0.000 0.271 17 S C -1.116 173.405 174.600 -0.132 0.000 1.133 17 S CA -0.437 57.699 58.200 -0.107 0.000 0.876 17 S CB 1.701 64.844 63.200 -0.095 0.000 1.105 17 S HN 0.475 nan 8.310 nan 0.000 0.470 18 L N 1.813 122.917 121.223 -0.199 0.000 2.409 18 L HA 0.569 4.920 4.340 0.018 0.000 0.262 18 L C -0.704 176.022 176.870 -0.240 0.000 0.992 18 L CA -0.638 54.077 54.840 -0.209 0.000 0.817 18 L CB 2.287 44.203 42.059 -0.239 0.000 1.350 18 L HN 0.524 nan 8.230 nan 0.000 0.411 19 K N 3.607 123.906 120.400 -0.168 0.000 2.357 19 K HA 0.382 4.713 4.320 0.018 0.000 0.251 19 K C -1.358 175.186 176.600 -0.093 0.000 1.069 19 K CA -0.738 55.473 56.287 -0.127 0.000 0.994 19 K CB 0.590 33.049 32.500 -0.069 0.000 1.411 19 K HN 0.320 nan 8.250 nan 0.000 0.450 20 L N 2.647 123.739 121.223 -0.219 0.000 2.331 20 L HA 0.232 4.583 4.340 0.018 0.000 0.278 20 L C 0.057 176.925 176.870 -0.003 0.000 1.106 20 L CA 0.383 55.092 54.840 -0.219 0.000 0.824 20 L CB 1.370 43.107 42.059 -0.536 0.000 1.142 20 L HN 0.491 nan 8.230 nan 0.000 0.443 21 S N 1.290 117.037 115.700 0.078 0.000 2.621 21 S HA 0.726 5.207 4.470 0.018 0.000 0.302 21 S C -0.780 173.908 174.600 0.146 0.000 1.093 21 S CA -0.693 57.528 58.200 0.035 0.000 1.017 21 S CB 2.021 65.241 63.200 0.034 0.000 1.077 21 S HN 0.742 nan 8.310 nan 0.000 0.517 22 c N 1.755 120.367 118.600 0.020 0.000 2.701 22 c HA 0.815 5.396 4.570 0.018 0.000 0.336 22 c C -0.948 173.096 174.090 -0.077 0.000 1.123 22 c CA -0.334 55.999 56.329 0.006 0.000 1.326 22 c CB -0.036 42.406 42.510 -0.112 0.000 1.833 22 c HN 1.024 nan 8.230 nan 0.000 0.473 23 A N 4.232 127.030 122.820 -0.037 0.000 2.310 23 A HA 0.847 5.178 4.320 0.018 0.000 0.304 23 A C -0.218 177.370 177.584 0.007 0.000 1.231 23 A CA 0.116 52.130 52.037 -0.038 0.000 0.799 23 A CB 0.717 19.689 19.000 -0.047 0.000 1.162 23 A HN 2.050 nan 8.150 nan 0.000 0.486 24 A N 2.434 125.305 122.820 0.085 0.000 2.399 24 A HA 0.625 4.956 4.320 0.018 0.000 0.327 24 A C 0.221 177.870 177.584 0.108 0.000 1.367 24 A CA -0.244 51.875 52.037 0.137 0.000 0.842 24 A CB 0.318 19.469 19.000 0.252 0.000 1.142 24 A HN 1.149 nan 8.150 nan 0.000 0.495 25 S N 2.170 117.864 115.700 -0.010 0.000 2.481 25 S HA 0.627 5.108 4.470 0.018 0.000 0.276 25 S C 0.312 174.862 174.600 -0.084 0.000 1.247 25 S CA 0.479 58.653 58.200 -0.045 0.000 1.053 25 S CB 0.167 63.336 63.200 -0.052 0.000 0.925 25 S HN 1.803 nan 8.310 nan 0.000 0.491 26 G N 4.000 112.741 108.800 -0.098 0.000 2.658 26 G HA2 0.374 4.345 3.960 0.018 0.000 0.301 26 G HA3 0.374 4.345 3.960 0.018 0.000 0.301 26 G C 0.031 174.758 174.900 -0.287 0.000 1.481 26 G CA -0.236 44.692 45.100 -0.287 0.000 0.931 26 G HN 0.875 nan 8.290 nan 0.000 0.573 27 F N 0.849 120.819 119.950 0.033 0.000 2.041 27 F HA -0.285 4.253 4.527 0.017 0.000 0.265 27 F C 0.979 176.811 175.800 0.053 0.000 1.057 27 F CA 1.944 59.965 58.000 0.034 0.000 1.441 27 F CB -0.911 38.104 39.000 0.026 0.000 0.916 27 F HN 0.522 nan 8.300 nan 0.000 0.474 28 S N -0.980 114.875 115.700 0.258 0.000 2.605 28 S HA 0.245 4.726 4.470 0.018 0.000 0.142 28 S C 0.187 174.855 174.600 0.114 0.000 1.452 28 S CA -0.449 57.910 58.200 0.266 0.000 1.240 28 S CB -0.247 63.198 63.200 0.410 0.000 1.538 28 S HN 0.354 nan 8.310 nan 0.000 0.394 29 F N 3.907 123.800 119.950 -0.095 0.000 2.046 29 F HA -0.216 4.323 4.527 0.020 0.000 0.297 29 F C 1.660 177.450 175.800 -0.017 0.000 1.123 29 F CA 2.437 60.376 58.000 -0.100 0.000 1.199 29 F CB -0.723 38.217 39.000 -0.100 0.000 0.972 29 F HN 0.511 nan 8.300 nan 0.000 0.474 30 N N -0.650 118.288 118.700 0.396 0.000 2.200 30 N HA -0.318 4.433 4.740 0.018 0.000 0.199 30 N C 1.435 177.035 175.510 0.150 0.000 0.987 30 N CA 2.642 55.851 53.050 0.264 0.000 0.908 30 N CB -0.945 37.647 38.487 0.175 0.000 1.035 30 N HN 0.585 nan 8.380 nan 0.000 0.481 31 T N -3.341 111.272 114.554 0.099 0.000 2.990 31 T HA 0.075 4.436 4.350 0.018 0.000 0.250 31 T C 0.374 175.084 174.700 0.017 0.000 1.041 31 T CA -0.492 61.645 62.100 0.062 0.000 1.010 31 T CB -0.359 68.566 68.868 0.095 0.000 1.003 31 T HN 0.346 nan 8.240 nan 0.000 0.499 32 N N 1.272 119.943 118.700 -0.049 0.000 2.476 32 N HA 0.559 5.310 4.740 0.018 0.000 0.275 32 N C -0.503 174.917 175.510 -0.149 0.000 1.190 32 N CA -0.931 52.066 53.050 -0.088 0.000 0.977 32 N CB 1.336 39.767 38.487 -0.095 0.000 1.200 32 N HN 0.204 nan 8.380 nan 0.000 0.515 33 A N 1.122 123.861 122.820 -0.135 0.000 2.354 33 A HA 0.401 4.732 4.320 0.018 0.000 0.269 33 A C -0.092 177.343 177.584 -0.248 0.000 1.109 33 A CA -0.261 51.675 52.037 -0.168 0.000 0.800 33 A CB 0.291 19.168 19.000 -0.205 0.000 1.045 33 A HN 0.617 nan 8.150 nan 0.000 0.489 34 M N 2.162 121.630 119.600 -0.221 0.000 2.311 34 M HA 0.331 4.822 4.480 0.018 0.000 0.325 34 M C -0.728 175.463 176.300 -0.182 0.000 1.061 34 M CA -0.281 54.858 55.300 -0.267 0.000 0.957 34 M CB 1.142 33.569 32.600 -0.288 0.000 1.646 34 M HN 0.833 nan 8.290 nan 0.000 0.434 35 N N 1.357 119.921 118.700 -0.227 0.000 2.362 35 N HA 0.634 5.385 4.740 0.018 0.000 0.299 35 N C -1.753 173.598 175.510 -0.264 0.000 1.170 35 N CA -0.532 52.472 53.050 -0.075 0.000 0.825 35 N CB 1.990 40.565 38.487 0.146 0.000 1.299 35 N HN 0.519 nan 8.380 nan 0.000 0.502 36 W N 0.938 122.254 121.300 0.026 0.000 2.683 36 W HA 0.617 5.283 4.660 0.011 0.000 0.329 36 W C -1.225 175.302 176.519 0.012 0.000 1.037 36 W CA -0.677 56.697 57.345 0.048 0.000 1.232 36 W CB 1.559 31.065 29.460 0.077 0.000 1.390 36 W HN 0.019 nan 8.180 nan 0.000 0.465 37 V N 4.934 125.089 119.914 0.402 0.000 2.569 37 V HA 0.441 4.572 4.120 0.018 0.000 0.301 37 V C -0.063 176.202 176.094 0.284 0.000 1.044 37 V CA -1.187 61.284 62.300 0.286 0.000 0.874 37 V CB 1.531 33.468 31.823 0.190 0.000 1.002 37 V HN 0.585 nan 8.190 nan 0.000 0.424 38 R N 3.747 124.264 120.500 0.029 0.000 2.532 38 R HA 0.734 5.085 4.340 0.018 0.000 0.272 38 R C -0.529 175.772 176.300 0.000 0.000 1.032 38 R CA -0.785 55.127 56.100 -0.312 0.000 1.089 38 R CB 1.495 31.346 30.300 -0.748 0.000 1.098 38 R HN 0.661 nan 8.270 nan 0.000 0.526 39 Q N 1.379 121.151 119.800 -0.048 0.000 2.650 39 Q HA 0.366 4.716 4.340 0.018 0.000 0.239 39 Q C -1.618 174.379 176.000 -0.006 0.000 0.893 39 Q CA -0.425 55.415 55.803 0.063 0.000 0.755 39 Q CB 1.889 30.765 28.738 0.230 0.000 1.349 39 Q HN 0.847 nan 8.270 nan 0.000 0.461 40 A N 4.316 127.134 122.820 -0.004 0.000 2.401 40 A HA 0.435 4.766 4.320 0.018 0.000 0.259 40 A C -1.789 175.815 177.584 0.033 0.000 1.103 40 A CA -1.196 50.846 52.037 0.009 0.000 0.789 40 A CB 0.144 19.157 19.000 0.021 0.000 1.035 40 A HN 0.721 nan 8.150 nan 0.000 0.491 41 P HA -0.073 nan 4.420 nan 0.000 0.229 41 P C 1.203 178.533 177.300 0.051 0.000 1.150 41 P CA 1.531 64.659 63.100 0.047 0.000 0.765 41 P CB 0.111 31.843 31.700 0.052 0.000 0.783 42 G N -2.005 106.823 108.800 0.047 0.000 2.683 42 G HA2 -0.008 3.963 3.960 0.018 0.000 0.213 42 G HA3 -0.008 3.963 3.960 0.018 0.000 0.213 42 G C 1.186 176.109 174.900 0.038 0.000 1.142 42 G CA 0.435 45.561 45.100 0.043 0.000 0.793 42 G HN 0.208 nan 8.290 nan 0.000 0.534 43 K N -1.997 118.426 120.400 0.038 0.000 2.501 43 K HA 0.212 4.543 4.320 0.018 0.000 0.305 43 K C 0.496 177.119 176.600 0.037 0.000 2.273 43 K CA 0.436 56.744 56.287 0.035 0.000 1.183 43 K CB -0.374 32.145 32.500 0.031 0.000 3.258 43 K HN 0.147 nan 8.250 nan 0.000 0.834 44 G N 1.202 110.026 108.800 0.040 0.000 3.122 44 G HA2 0.569 4.540 3.960 0.018 0.000 0.180 44 G HA3 0.569 4.540 3.960 0.018 0.000 0.180 44 G C -0.987 173.953 174.900 0.067 0.000 1.279 44 G CA -0.687 44.440 45.100 0.045 0.000 0.987 44 G HN 0.170 nan 8.290 nan 0.000 0.589 45 L N 0.385 121.652 121.223 0.075 0.000 2.307 45 L HA 0.570 4.921 4.340 0.018 0.000 0.282 45 L C -0.160 176.781 176.870 0.119 0.000 1.051 45 L CA -0.329 54.584 54.840 0.122 0.000 0.804 45 L CB 1.633 43.769 42.059 0.127 0.000 1.197 45 L HN 0.563 nan 8.230 nan 0.000 0.431 46 E N 2.498 122.784 120.200 0.143 0.000 2.274 46 E HA 0.143 4.504 4.350 0.018 0.000 0.269 46 E C -1.680 175.054 176.600 0.222 0.000 0.891 46 E CA -0.751 55.744 56.400 0.158 0.000 0.784 46 E CB 1.519 31.284 29.700 0.109 0.000 1.225 46 E HN 0.501 nan 8.360 nan 0.000 0.412 47 W N 6.488 127.807 121.300 0.032 0.000 2.266 47 W HA 0.250 4.912 4.660 0.004 0.000 0.317 47 W C 0.342 176.935 176.519 0.124 0.000 1.310 47 W CA -0.100 57.271 57.345 0.042 0.000 1.207 47 W CB 1.001 30.427 29.460 -0.057 0.000 1.199 47 W HN 0.387 nan 8.180 nan 0.000 0.544 48 V N 2.839 122.560 119.914 -0.321 0.000 2.436 48 V HA 0.555 4.686 4.120 0.018 0.000 0.240 48 V C 0.807 176.446 176.094 -0.760 0.000 1.040 48 V CA 0.714 62.838 62.300 -0.293 0.000 1.052 48 V CB -1.401 30.513 31.823 0.152 0.000 0.707 48 V HN 0.900 nan 8.190 nan 0.000 0.469 49 A N -0.271 122.003 122.820 -0.910 0.000 2.564 49 A HA 0.893 5.224 4.320 0.018 0.000 0.291 49 A C -0.724 176.745 177.584 -0.192 0.000 1.102 49 A CA -0.555 51.160 52.037 -0.536 0.000 0.660 49 A CB 1.824 20.973 19.000 0.249 0.000 1.283 49 A HN 0.557 nan 8.150 nan 0.000 0.430 50 R N -0.265 120.307 120.500 0.119 0.000 2.664 50 R HA 0.700 5.051 4.340 0.018 0.000 0.266 50 R C -2.421 173.962 176.300 0.139 0.000 1.046 50 R CA -0.518 55.751 56.100 0.282 0.000 0.885 50 R CB 1.283 31.958 30.300 0.624 0.000 1.254 50 R HN 0.944 nan 8.270 nan 0.000 0.465 51 I N 3.237 123.864 120.570 0.096 0.000 2.607 51 I HA 0.445 4.626 4.170 0.018 0.000 0.290 51 I C -0.082 176.065 176.117 0.049 0.000 1.129 51 I CA -0.911 60.414 61.300 0.040 0.000 1.042 51 I CB 2.071 40.112 38.000 0.069 0.000 1.242 51 I HN 0.753 nan 8.210 nan 0.000 0.421 52 R N 2.677 123.207 120.500 0.050 0.000 2.900 52 R HA 0.407 4.758 4.340 0.018 0.000 0.198 52 R C 0.220 176.559 176.300 0.064 0.000 1.053 52 R CA -0.093 56.035 56.100 0.046 0.000 1.132 52 R CB 0.457 30.791 30.300 0.056 0.000 1.041 52 R HN 0.769 nan 8.270 nan 0.000 0.499 53 S N -1.059 114.636 115.700 -0.008 0.000 2.837 53 S HA 0.233 4.714 4.470 0.018 0.000 0.314 53 S C 0.833 175.146 174.600 -0.479 0.000 1.098 53 S CA -0.884 57.276 58.200 -0.067 0.000 0.903 53 S CB 1.458 64.643 63.200 -0.024 0.000 1.310 53 S HN 0.590 nan 8.310 nan 0.000 0.581 54 K N 0.597 120.622 120.400 -0.627 0.000 2.032 54 K HA -0.120 4.211 4.320 0.018 0.000 0.209 54 K C 2.096 178.438 176.600 -0.430 0.000 1.048 54 K CA 1.922 57.714 56.287 -0.826 0.000 0.927 54 K CB -0.720 31.576 32.500 -0.341 0.000 0.712 54 K HN 0.500 nan 8.250 nan 0.000 0.441 55 S N 1.499 117.061 115.700 -0.229 0.000 2.369 55 S HA -0.154 4.327 4.470 0.018 0.000 0.225 55 S C 0.866 175.388 174.600 -0.129 0.000 1.043 55 S CA 1.889 60.013 58.200 -0.127 0.000 1.074 55 S CB -0.505 62.655 63.200 -0.066 0.000 0.962 55 S HN 0.481 nan 8.310 nan 0.000 0.433 56 N N 2.464 121.088 118.700 -0.127 0.000 2.652 56 N HA 0.141 4.892 4.740 0.018 0.000 0.259 56 N C 0.105 175.547 175.510 -0.113 0.000 1.240 56 N CA -0.015 52.988 53.050 -0.078 0.000 0.951 56 N CB -0.788 37.690 38.487 -0.014 0.000 1.281 56 N HN 0.323 nan 8.380 nan 0.000 0.507 57 N N 1.117 119.710 118.700 -0.177 0.000 2.677 57 N HA -0.325 4.426 4.740 0.018 0.000 0.249 57 N C -1.037 174.457 175.510 -0.026 0.000 1.073 57 N CA 0.467 53.439 53.050 -0.130 0.000 0.737 57 N CB -1.578 36.887 38.487 -0.037 0.000 0.999 57 N HN 0.483 nan 8.380 nan 0.000 0.543 58 Y N -4.077 116.214 120.300 -0.015 0.000 3.491 58 Y HA -0.304 4.257 4.550 0.017 0.000 0.215 58 Y C 1.226 177.070 175.900 -0.094 0.000 1.219 58 Y CA 0.628 58.710 58.100 -0.030 0.000 1.485 58 Y CB -2.323 36.134 38.460 -0.004 0.000 1.450 58 Y HN 0.550 nan 8.280 nan 0.000 0.603 59 A N 0.437 123.236 122.820 -0.036 0.000 2.558 59 A HA 0.231 4.562 4.320 0.018 0.000 0.262 59 A C 0.846 178.166 177.584 -0.440 0.000 1.049 59 A CA 1.132 53.026 52.037 -0.238 0.000 0.804 59 A CB 0.003 18.869 19.000 -0.224 0.000 0.957 59 A HN 0.362 nan 8.150 nan 0.000 0.520 60 T N 3.399 117.648 114.554 -0.509 0.000 2.744 60 T HA 0.553 4.914 4.350 0.018 0.000 0.291 60 T C -0.871 173.304 174.700 -0.875 0.000 0.957 60 T CA 0.259 62.019 62.100 -0.567 0.000 1.002 60 T CB -0.054 68.607 68.868 -0.346 0.000 0.919 60 T HN 0.433 nan 8.240 nan 0.000 0.468 61 Y N 2.486 122.553 120.300 -0.389 0.000 2.509 61 Y HA 0.687 5.249 4.550 0.020 0.000 0.341 61 Y C -0.713 174.979 175.900 -0.346 0.000 1.038 61 Y CA -1.120 56.873 58.100 -0.179 0.000 1.089 61 Y CB 1.460 40.088 38.460 0.279 0.000 1.241 61 Y HN 0.514 nan 8.280 nan 0.000 0.468 62 Y N -0.424 120.091 120.300 0.358 0.000 2.519 62 Y HA 0.628 5.187 4.550 0.015 0.000 0.336 62 Y C -0.249 175.740 175.900 0.149 0.000 1.089 62 Y CA -1.981 56.116 58.100 -0.006 0.000 1.025 62 Y CB 1.309 39.767 38.460 -0.004 0.000 1.318 62 Y HN 0.739 nan 8.280 nan 0.000 0.452 63 A N 1.270 124.167 122.820 0.129 0.000 2.477 63 A HA 0.206 4.537 4.320 0.018 0.000 0.246 63 A C 0.673 178.342 177.584 0.142 0.000 1.078 63 A CA -0.037 52.171 52.037 0.286 0.000 0.770 63 A CB 0.027 19.122 19.000 0.158 0.000 1.011 63 A HN 0.937 nan 8.150 nan 0.000 0.494 64 D N 1.132 121.622 120.400 0.150 0.000 2.239 64 D HA -0.191 4.460 4.640 0.018 0.000 0.202 64 D C 2.154 178.451 176.300 -0.005 0.000 0.993 64 D CA 2.339 56.384 54.000 0.075 0.000 0.874 64 D CB 0.047 40.890 40.800 0.071 0.000 0.922 64 D HN 0.666 nan 8.370 nan 0.000 0.464 65 S N -0.827 114.859 115.700 -0.023 0.000 2.481 65 S HA -0.072 4.409 4.470 0.018 0.000 0.231 65 S C 1.771 176.243 174.600 -0.214 0.000 0.996 65 S CA 0.916 59.068 58.200 -0.081 0.000 0.942 65 S CB 0.029 63.205 63.200 -0.041 0.000 0.768 65 S HN 0.283 nan 8.310 nan 0.000 0.520 66 V N -2.885 116.836 119.914 -0.321 0.000 3.548 66 V HA 0.396 4.527 4.120 0.018 0.000 0.279 66 V C 0.540 176.289 176.094 -0.575 0.000 1.446 66 V CA -0.600 61.286 62.300 -0.690 0.000 1.023 66 V CB -0.693 30.531 31.823 -0.998 0.000 0.820 66 V HN 0.292 nan 8.190 nan 0.000 0.438 67 K N 1.461 121.672 120.400 -0.316 0.000 2.561 67 K HA -0.131 4.200 4.320 0.018 0.000 0.280 67 K C 0.760 177.218 176.600 -0.237 0.000 0.975 67 K CA 1.378 57.523 56.287 -0.237 0.000 1.024 67 K CB 0.042 32.510 32.500 -0.053 0.000 0.883 67 K HN 0.423 nan 8.250 nan 0.000 0.496 68 D N 1.258 121.519 120.400 -0.232 0.000 2.462 68 D HA -0.241 4.410 4.640 0.018 0.000 0.172 68 D C 1.157 177.377 176.300 -0.135 0.000 1.218 68 D CA 1.871 55.782 54.000 -0.147 0.000 1.131 68 D CB -0.422 40.330 40.800 -0.081 0.000 1.155 68 D HN 0.696 nan 8.370 nan 0.000 0.443 69 R N -0.828 119.562 120.500 -0.184 0.000 2.062 69 R HA 0.042 4.393 4.340 0.018 0.000 0.226 69 R C 0.604 177.002 176.300 0.163 0.000 1.125 69 R CA 0.824 56.898 56.100 -0.043 0.000 0.966 69 R CB 0.122 30.364 30.300 -0.096 0.000 0.861 69 R HN 0.090 nan 8.270 nan 0.000 0.433 70 F N -0.172 119.591 119.950 -0.312 0.000 2.492 70 F HA 0.371 4.907 4.527 0.016 0.000 0.327 70 F C 0.191 175.709 175.800 -0.470 0.000 1.079 70 F CA -1.363 56.427 58.000 -0.351 0.000 0.967 70 F CB 1.539 40.345 39.000 -0.323 0.000 1.169 70 F HN -0.319 nan 8.300 nan 0.000 0.472 71 T N 3.736 118.268 114.554 -0.037 0.000 2.812 71 T HA 0.525 4.886 4.350 0.018 0.000 0.282 71 T C -0.579 174.219 174.700 0.164 0.000 0.990 71 T CA -0.387 61.740 62.100 0.046 0.000 0.960 71 T CB 1.459 70.344 68.868 0.027 0.000 0.948 71 T HN 0.540 nan 8.240 nan 0.000 0.438 72 I N 3.704 124.498 120.570 0.373 0.000 2.354 72 I HA 0.594 4.775 4.170 0.018 0.000 0.292 72 I C -0.274 175.990 176.117 0.245 0.000 0.989 72 I CA -0.215 61.293 61.300 0.347 0.000 1.188 72 I CB 0.762 39.023 38.000 0.434 0.000 1.342 72 I HN 0.736 nan 8.210 nan 0.000 0.457 73 S N 6.861 122.711 115.700 0.249 0.000 2.599 73 S HA 0.838 5.319 4.470 0.018 0.000 0.287 73 S C -0.825 173.921 174.600 0.243 0.000 1.105 73 S CA -1.023 57.282 58.200 0.176 0.000 0.899 73 S CB 2.107 65.382 63.200 0.125 0.000 1.100 73 S HN 0.810 nan 8.310 nan 0.000 0.482 74 R N -0.556 120.024 120.500 0.133 0.000 2.698 74 R HA 0.761 5.112 4.340 0.018 0.000 0.275 74 R C -2.156 174.204 176.300 0.099 0.000 1.001 74 R CA -0.754 55.448 56.100 0.170 0.000 0.896 74 R CB 1.267 31.672 30.300 0.175 0.000 1.218 74 R HN 0.575 nan 8.270 nan 0.000 0.462 75 D N 0.717 121.215 120.400 0.164 0.000 2.468 75 D HA 0.197 4.848 4.640 0.018 0.000 0.272 75 D C -0.247 176.074 176.300 0.035 0.000 1.221 75 D CA -0.313 53.747 54.000 0.101 0.000 0.860 75 D CB 0.846 41.750 40.800 0.173 0.000 1.190 75 D HN 0.549 nan 8.370 nan 0.000 0.509 76 D N 0.304 120.758 120.400 0.089 0.000 2.149 76 D HA -0.249 4.402 4.640 0.018 0.000 0.194 76 D C 1.979 178.235 176.300 -0.073 0.000 1.001 76 D CA 1.515 55.543 54.000 0.047 0.000 0.849 76 D CB -0.301 40.612 40.800 0.190 0.000 0.939 76 D HN 0.474 nan 8.370 nan 0.000 0.449 77 S N 0.659 116.347 115.700 -0.020 0.000 2.426 77 S HA -0.318 4.163 4.470 0.018 0.000 0.253 77 S C 1.648 176.198 174.600 -0.083 0.000 1.104 77 S CA 1.652 59.833 58.200 -0.032 0.000 1.158 77 S CB -0.594 62.601 63.200 -0.009 0.000 1.043 77 S HN 0.433 nan 8.310 nan 0.000 0.443 78 Q N 0.224 119.953 119.800 -0.119 0.000 2.159 78 Q HA 0.296 4.647 4.340 0.018 0.000 0.217 78 Q C -0.635 175.183 176.000 -0.305 0.000 0.818 78 Q CA -0.336 55.377 55.803 -0.150 0.000 1.008 78 Q CB 0.393 29.093 28.738 -0.064 0.000 1.148 78 Q HN 0.420 nan 8.270 nan 0.000 0.491 79 N N 0.694 119.055 118.700 -0.564 0.000 2.721 79 N HA -0.165 4.586 4.740 0.018 0.000 0.249 79 N C -0.925 174.051 175.510 -0.889 0.000 1.072 79 N CA 1.144 53.421 53.050 -1.289 0.000 0.710 79 N CB -0.563 37.319 38.487 -1.008 0.000 0.993 79 N HN 0.323 nan 8.380 nan 0.000 0.547 80 M N 0.457 119.798 119.600 -0.431 0.000 2.363 80 M HA 0.431 4.922 4.480 0.018 0.000 0.343 80 M C 0.466 176.699 176.300 -0.112 0.000 1.165 80 M CA -0.421 54.722 55.300 -0.261 0.000 1.046 80 M CB 2.003 34.466 32.600 -0.228 0.000 1.648 80 M HN 0.092 nan 8.290 nan 0.000 0.452 81 L N 2.951 124.021 121.223 -0.254 0.000 2.362 81 L HA 0.625 4.976 4.340 0.018 0.000 0.271 81 L C -1.779 174.906 176.870 -0.308 0.000 1.002 81 L CA -0.549 54.237 54.840 -0.091 0.000 0.818 81 L CB 1.986 44.025 42.059 -0.033 0.000 1.298 81 L HN 0.634 nan 8.230 nan 0.000 0.420 82 Y N 3.631 124.134 120.300 0.338 0.000 2.634 82 Y HA 0.658 5.219 4.550 0.019 0.000 0.340 82 Y C -0.864 175.159 175.900 0.205 0.000 1.058 82 Y CA -0.942 57.303 58.100 0.243 0.000 1.081 82 Y CB 2.017 40.522 38.460 0.075 0.000 1.295 82 Y HN 0.389 nan 8.280 nan 0.000 0.487 83 L N 2.109 123.346 121.223 0.024 0.000 2.611 83 L HA 0.368 4.719 4.340 0.018 0.000 0.263 83 L C -1.569 175.086 176.870 -0.358 0.000 0.969 83 L CA -0.605 54.026 54.840 -0.350 0.000 0.894 83 L CB 1.531 42.950 42.059 -1.066 0.000 1.229 83 L HN 0.548 nan 8.230 nan 0.000 0.416 84 Q N 5.658 125.320 119.800 -0.230 0.000 2.337 84 Q HA 0.469 4.820 4.340 0.018 0.000 0.255 84 Q C -0.896 174.890 176.000 -0.356 0.000 0.997 84 Q CA -0.039 55.621 55.803 -0.238 0.000 0.925 84 Q CB 1.281 29.941 28.738 -0.130 0.000 1.212 84 Q HN 0.731 nan 8.270 nan 0.000 0.436 85 M N 2.019 121.305 119.600 -0.524 0.000 2.055 85 M HA 0.430 4.921 4.480 0.018 0.000 0.346 85 M C -0.624 175.525 176.300 -0.252 0.000 1.074 85 M CA -0.593 54.268 55.300 -0.731 0.000 1.009 85 M CB 0.573 32.368 32.600 -1.341 0.000 1.423 85 M HN 0.142 nan 8.290 nan 0.000 0.410 86 N N 1.413 120.089 118.700 -0.040 0.000 2.491 86 N HA 0.376 5.127 4.740 0.018 0.000 0.279 86 N C -0.649 174.885 175.510 0.040 0.000 1.236 86 N CA -0.666 52.373 53.050 -0.018 0.000 0.982 86 N CB 0.603 39.078 38.487 -0.019 0.000 1.194 86 N HN 0.688 nan 8.380 nan 0.000 0.582 87 N N -0.310 118.397 118.700 0.012 0.000 2.718 87 N HA -0.217 4.534 4.740 0.018 0.000 0.268 87 N C -0.978 174.559 175.510 0.044 0.000 0.965 87 N CA 0.021 53.081 53.050 0.017 0.000 0.817 87 N CB -1.089 37.401 38.487 0.005 0.000 0.914 87 N HN 0.315 nan 8.380 nan 0.000 0.558 88 L N -0.105 121.147 121.223 0.049 0.000 2.473 88 L HA 0.150 4.501 4.340 0.018 0.000 0.265 88 L C 1.014 177.919 176.870 0.059 0.000 1.243 88 L CA 0.518 55.406 54.840 0.081 0.000 0.822 88 L CB 0.400 42.487 42.059 0.047 0.000 1.101 88 L HN 0.255 nan 8.230 nan 0.000 0.507 89 K N -1.137 119.307 120.400 0.074 0.000 2.443 89 K HA 0.298 4.629 4.320 0.018 0.000 0.251 89 K C 0.700 177.340 176.600 0.066 0.000 0.972 89 K CA -0.372 55.947 56.287 0.053 0.000 0.833 89 K CB 1.872 34.395 32.500 0.037 0.000 1.317 89 K HN 0.655 nan 8.250 nan 0.000 0.441 90 T N -1.441 113.145 114.554 0.054 0.000 2.759 90 T HA -0.199 4.162 4.350 0.018 0.000 0.269 90 T C 1.372 176.116 174.700 0.073 0.000 1.042 90 T CA 1.498 63.636 62.100 0.064 0.000 1.140 90 T CB -0.272 68.626 68.868 0.050 0.000 0.864 90 T HN 0.751 nan 8.240 nan 0.000 0.455 91 E N 1.660 121.897 120.200 0.062 0.000 2.515 91 E HA -0.146 4.215 4.350 0.018 0.000 0.201 91 E C 0.851 177.502 176.600 0.086 0.000 1.071 91 E CA 0.865 57.302 56.400 0.061 0.000 0.880 91 E CB -0.347 29.378 29.700 0.042 0.000 0.828 91 E HN 0.507 nan 8.360 nan 0.000 0.540 92 D N 1.613 122.087 120.400 0.123 0.000 2.249 92 D HA -0.034 4.617 4.640 0.018 0.000 0.205 92 D C 0.155 176.583 176.300 0.213 0.000 0.962 92 D CA 0.567 54.692 54.000 0.208 0.000 0.860 92 D CB -0.225 40.740 40.800 0.276 0.000 0.955 92 D HN 0.075 nan 8.370 nan 0.000 0.505 93 T N 1.830 116.474 114.554 0.150 0.000 2.609 93 T HA 0.304 4.665 4.350 0.018 0.000 0.257 93 T C 0.270 175.031 174.700 0.101 0.000 1.032 93 T CA 0.200 62.380 62.100 0.133 0.000 1.244 93 T CB 0.071 69.007 68.868 0.113 0.000 1.003 93 T HN 0.175 nan 8.240 nan 0.000 0.507 94 A N 4.252 127.138 122.820 0.109 0.000 2.540 94 A HA 0.696 5.027 4.320 0.018 0.000 0.291 94 A C -0.925 176.653 177.584 -0.011 0.000 1.083 94 A CA -0.935 51.094 52.037 -0.013 0.000 0.650 94 A CB 1.137 20.034 19.000 -0.172 0.000 1.292 94 A HN 0.557 nan 8.150 nan 0.000 0.435 95 M N 1.397 120.930 119.600 -0.112 0.000 2.120 95 M HA 0.351 4.842 4.480 0.018 0.000 0.354 95 M C -1.687 174.421 176.300 -0.319 0.000 1.287 95 M CA 0.141 55.339 55.300 -0.169 0.000 1.103 95 M CB -0.082 32.384 32.600 -0.223 0.000 1.623 95 M HN 0.620 nan 8.290 nan 0.000 0.471 96 Y N 3.645 123.829 120.300 -0.193 0.000 2.335 96 Y HA 0.332 4.901 4.550 0.032 0.000 0.339 96 Y C -0.704 175.177 175.900 -0.033 0.000 0.987 96 Y CA -0.213 57.864 58.100 -0.039 0.000 1.140 96 Y CB 0.839 39.280 38.460 -0.031 0.000 1.173 96 Y HN 0.429 nan 8.280 nan 0.000 0.486 97 Y N 1.596 122.189 120.300 0.488 0.000 2.361 97 Y HA 0.410 4.968 4.550 0.012 0.000 0.332 97 Y C 0.046 176.128 175.900 0.303 0.000 1.101 97 Y CA -1.132 57.210 58.100 0.403 0.000 1.137 97 Y CB 1.269 39.990 38.460 0.436 0.000 1.207 97 Y HN 0.555 nan 8.280 nan 0.000 0.463 98 c N 4.246 122.939 118.600 0.156 0.000 2.307 98 c HA 0.838 5.419 4.570 0.018 0.000 0.340 98 c C -0.621 173.323 174.090 -0.244 0.000 1.275 98 c CA -0.429 55.638 56.329 -0.437 0.000 1.811 98 c CB -1.087 41.148 42.510 -0.459 0.000 2.372 98 c HN 0.619 nan 8.230 nan 0.000 0.531 99 V N 7.151 126.824 119.914 -0.401 0.000 2.577 99 V HA 0.555 4.686 4.120 0.018 0.000 0.303 99 V C -0.260 175.649 176.094 -0.308 0.000 1.042 99 V CA -0.593 61.466 62.300 -0.401 0.000 0.872 99 V CB 1.726 33.123 31.823 -0.710 0.000 0.998 99 V HN 0.840 nan 8.190 nan 0.000 0.423 100 R N 2.711 123.085 120.500 -0.209 0.000 2.310 100 R HA 0.445 4.796 4.340 0.018 0.000 0.324 100 R C -0.929 175.327 176.300 -0.074 0.000 0.955 100 R CA -0.638 55.361 56.100 -0.167 0.000 0.830 100 R CB 1.010 31.228 30.300 -0.137 0.000 1.154 100 R HN 0.674 nan 8.270 nan 0.000 0.458 101 D N 2.647 122.964 120.400 -0.138 0.000 2.472 101 D HA -0.043 4.608 4.640 0.018 0.000 0.237 101 D C -0.269 176.069 176.300 0.062 0.000 1.141 101 D CA 0.617 54.573 54.000 -0.074 0.000 0.875 101 D CB 0.920 41.642 40.800 -0.128 0.000 1.192 101 D HN 0.355 nan 8.370 nan 0.000 0.450 102 Q N 1.694 121.566 119.800 0.120 0.000 2.730 102 Q HA 0.108 4.459 4.340 0.018 0.000 0.244 102 Q C -0.841 175.257 176.000 0.163 0.000 1.176 102 Q CA -0.389 55.546 55.803 0.220 0.000 1.024 102 Q CB 0.144 29.000 28.738 0.197 0.000 1.215 102 Q HN 0.334 nan 8.270 nan 0.000 0.542 103 T N 0.814 115.468 114.554 0.168 0.000 2.734 103 T HA 0.266 4.627 4.350 0.018 0.000 0.269 103 T C 0.983 175.730 174.700 0.078 0.000 0.964 103 T CA 1.140 63.309 62.100 0.116 0.000 1.226 103 T CB 0.142 69.082 68.868 0.120 0.000 0.910 103 T HN 0.758 nan 8.240 nan 0.000 0.534 104 G N 2.374 111.194 108.800 0.033 0.000 3.259 104 G HA2 -0.131 3.840 3.960 0.018 0.000 0.217 104 G HA3 -0.131 3.840 3.960 0.018 0.000 0.217 104 G C 0.721 175.613 174.900 -0.013 0.000 0.993 104 G CA 0.517 45.613 45.100 -0.006 0.000 0.836 104 G HN 0.802 nan 8.290 nan 0.000 0.514 105 T N -3.116 111.438 114.554 -0.001 0.000 3.545 105 T HA 0.742 5.103 4.350 0.018 0.000 0.274 105 T C 0.734 175.411 174.700 -0.039 0.000 0.989 105 T CA 1.580 63.669 62.100 -0.019 0.000 1.129 105 T CB 0.671 69.538 68.868 -0.002 0.000 1.165 105 T HN 1.846 nan 8.240 nan 0.000 0.436 106 A N 0.221 123.034 122.820 -0.012 0.000 2.536 106 A HA 0.653 4.984 4.320 0.018 0.000 0.293 106 A C -2.180 175.452 177.584 0.080 0.000 1.119 106 A CA -0.738 51.280 52.037 -0.032 0.000 0.654 106 A CB 0.252 19.221 19.000 -0.050 0.000 1.291 106 A HN 0.765 nan 8.150 nan 0.000 0.439 107 W N -1.588 119.623 121.300 -0.148 0.000 2.647 107 W HA 0.741 5.408 4.660 0.012 0.000 0.353 107 W C -0.743 175.642 176.519 -0.224 0.000 1.080 107 W CA -2.068 55.091 57.345 -0.311 0.000 1.208 107 W CB -0.504 28.670 29.460 -0.477 0.000 1.396 107 W HN 0.978 nan 8.180 nan 0.000 0.573 108 F N 0.285 120.282 119.950 0.078 0.000 3.023 108 F HA -0.163 4.387 4.527 0.039 0.000 0.297 108 F C 1.222 177.013 175.800 -0.014 0.000 0.858 108 F CA 0.357 58.304 58.000 -0.088 0.000 1.222 108 F CB -2.029 36.977 39.000 0.009 0.000 1.263 108 F HN 0.643 nan 8.300 nan 0.000 0.565 109 A N -1.925 120.944 122.820 0.082 0.000 1.871 109 A HA 0.219 4.550 4.320 0.018 0.000 0.211 109 A C 0.333 177.885 177.584 -0.054 0.000 1.207 109 A CA 1.080 53.092 52.037 -0.041 0.000 0.620 109 A CB -0.008 18.846 19.000 -0.245 0.000 0.860 109 A HN 0.247 nan 8.150 nan 0.000 0.450 110 Y N -1.238 119.152 120.300 0.150 0.000 2.328 110 Y HA 0.469 5.031 4.550 0.020 0.000 0.337 110 Y C -1.224 174.751 175.900 0.126 0.000 0.966 110 Y CA -1.092 57.117 58.100 0.181 0.000 1.136 110 Y CB 0.847 39.354 38.460 0.078 0.000 1.170 110 Y HN 0.322 nan 8.280 nan 0.000 0.470 111 W N 1.930 123.323 121.300 0.156 0.000 2.600 111 W HA 0.685 5.351 4.660 0.010 0.000 0.325 111 W C 0.352 176.941 176.519 0.117 0.000 1.034 111 W CA -1.522 55.874 57.345 0.085 0.000 1.226 111 W CB 1.371 30.802 29.460 -0.049 0.000 1.379 111 W HN 0.692 nan 8.180 nan 0.000 0.466 112 G N 1.792 110.806 108.800 0.357 0.000 2.616 112 G HA2 0.161 4.132 3.960 0.018 0.000 0.268 112 G HA3 0.161 4.132 3.960 0.018 0.000 0.268 112 G C 0.817 175.952 174.900 0.393 0.000 1.213 112 G CA -0.441 44.832 45.100 0.288 0.000 0.926 112 G HN 0.512 nan 8.290 nan 0.000 0.523 113 Q N -0.099 119.866 119.800 0.275 0.000 2.217 113 Q HA -0.011 4.340 4.340 0.018 0.000 0.209 113 Q C 1.356 177.544 176.000 0.312 0.000 0.988 113 Q CA 1.436 57.393 55.803 0.257 0.000 0.878 113 Q CB -0.945 27.883 28.738 0.150 0.000 0.909 113 Q HN 1.629 nan 8.270 nan 0.000 0.424 114 G N -0.408 108.553 108.800 0.267 0.000 2.500 114 G HA2 -0.083 3.888 3.960 0.018 0.000 0.209 114 G HA3 -0.083 3.888 3.960 0.018 0.000 0.209 114 G C -0.495 174.410 174.900 0.009 0.000 1.283 114 G CA -0.121 44.968 45.100 -0.018 0.000 0.960 114 G HN 0.511 nan 8.290 nan 0.000 0.528 115 T N -1.925 112.593 114.554 -0.060 0.000 2.663 115 T HA 0.517 4.878 4.350 0.018 0.000 0.305 115 T C -2.056 172.644 174.700 -0.001 0.000 1.660 115 T CA 0.030 62.130 62.100 -0.001 0.000 0.976 115 T CB 1.195 70.086 68.868 0.039 0.000 1.705 115 T HN 1.500 nan 8.240 nan 0.000 0.494 116 L N 2.326 123.556 121.223 0.010 0.000 2.322 116 L HA 0.826 5.177 4.340 0.018 0.000 0.281 116 L C -0.997 175.892 176.870 0.032 0.000 1.014 116 L CA -0.545 54.308 54.840 0.022 0.000 0.815 116 L CB 1.508 43.563 42.059 -0.006 0.000 1.247 116 L HN 0.477 nan 8.230 nan 0.000 0.421 117 V N 3.201 123.162 119.914 0.078 0.000 2.376 117 V HA 0.477 4.608 4.120 0.018 0.000 0.287 117 V C -0.375 175.768 176.094 0.081 0.000 1.015 117 V CA -0.589 61.745 62.300 0.056 0.000 0.834 117 V CB 1.722 33.567 31.823 0.036 0.000 1.001 117 V HN 0.841 nan 8.190 nan 0.000 0.428 118 T N 3.543 118.137 114.554 0.067 0.000 2.756 118 T HA 0.636 4.997 4.350 0.018 0.000 0.290 118 T C -0.340 174.443 174.700 0.137 0.000 0.985 118 T CA -0.574 61.589 62.100 0.105 0.000 0.955 118 T CB 1.536 70.455 68.868 0.085 0.000 0.930 118 T HN 0.264 nan 8.240 nan 0.000 0.451 119 V N 2.870 122.869 119.914 0.142 0.000 2.409 119 V HA 0.819 4.950 4.120 0.018 0.000 0.291 119 V C 0.005 176.188 176.094 0.148 0.000 1.020 119 V CA -0.414 61.959 62.300 0.121 0.000 0.848 119 V CB 1.348 33.225 31.823 0.089 0.000 0.990 119 V HN 1.015 nan 8.190 nan 0.000 0.430 120 S N 2.621 118.400 115.700 0.132 0.000 2.580 120 S HA 0.600 5.081 4.470 0.018 0.000 0.281 120 S C 0.378 174.950 174.600 -0.047 0.000 1.129 120 S CA 0.323 58.575 58.200 0.087 0.000 0.862 120 S CB 1.748 65.101 63.200 0.256 0.000 1.090 120 S HN 0.995 nan 8.310 nan 0.000 0.451 121 A N 2.029 124.787 122.820 -0.103 0.000 2.195 121 A HA 0.705 5.036 4.320 0.018 0.000 0.210 121 A C 1.129 178.559 177.584 -0.256 0.000 1.165 121 A CA 0.822 52.776 52.037 -0.138 0.000 0.806 121 A CB -0.638 18.310 19.000 -0.086 0.000 0.847 121 A HN 1.469 nan 8.150 nan 0.000 0.482 122 A N 0.461 123.044 122.820 -0.395 0.000 2.555 122 A HA 0.369 4.700 4.320 0.018 0.000 0.233 122 A C 0.746 177.900 177.584 -0.717 0.000 1.060 122 A CA 0.173 51.884 52.037 -0.544 0.000 0.759 122 A CB 0.167 18.762 19.000 -0.675 0.000 0.995 122 A HN 0.238 nan 8.150 nan 0.000 0.506 123 K N 0.076 120.226 120.400 -0.418 0.000 2.399 123 K HA 0.400 4.731 4.320 0.018 0.000 0.247 123 K C -0.063 176.471 176.600 -0.110 0.000 1.036 123 K CA -0.340 55.809 56.287 -0.231 0.000 0.977 123 K CB 0.671 33.118 32.500 -0.090 0.000 1.272 123 K HN 0.568 nan 8.250 nan 0.000 0.501 124 T N 2.103 116.711 114.554 0.090 0.000 3.176 124 T HA 0.184 4.545 4.350 0.018 0.000 0.301 124 T C -0.517 174.325 174.700 0.237 0.000 1.115 124 T CA 0.020 62.287 62.100 0.277 0.000 1.027 124 T CB -0.259 68.744 68.868 0.225 0.000 1.063 124 T HN 0.345 nan 8.240 nan 0.000 0.669 125 T N 6.021 120.733 114.554 0.264 0.000 2.913 125 T HA 0.401 4.762 4.350 0.018 0.000 0.287 125 T C -2.089 172.686 174.700 0.126 0.000 1.008 125 T CA -1.375 60.824 62.100 0.164 0.000 1.067 125 T CB 1.233 70.182 68.868 0.135 0.000 0.996 125 T HN 0.223 nan 8.240 nan 0.000 0.513 126 P HA 0.400 nan 4.420 nan 0.000 0.293 126 P C -2.716 174.476 177.300 -0.181 0.000 1.304 126 P CA -1.677 61.348 63.100 -0.126 0.000 0.767 126 P CB -0.097 31.578 31.700 -0.042 0.000 1.247 127 P HA 0.247 nan 4.420 nan 0.000 0.304 127 P C -1.229 175.963 177.300 -0.181 0.000 1.365 127 P CA -0.580 62.410 63.100 -0.183 0.000 0.935 127 P CB 1.223 32.729 31.700 -0.323 0.000 1.091 128 S N 1.651 117.236 115.700 -0.192 0.000 2.420 128 S HA 0.392 4.873 4.470 0.018 0.000 0.313 128 S C 0.487 174.733 174.600 -0.590 0.000 1.079 128 S CA -0.633 57.329 58.200 -0.398 0.000 1.104 128 S CB 0.434 63.413 63.200 -0.369 0.000 0.969 128 S HN 0.406 nan 8.310 nan 0.000 0.471 129 V N 2.019 121.613 119.914 -0.534 0.000 2.427 129 V HA 0.754 4.885 4.120 0.018 0.000 0.286 129 V C -1.488 174.343 176.094 -0.439 0.000 1.034 129 V CA -0.660 61.404 62.300 -0.393 0.000 0.893 129 V CB 0.137 31.822 31.823 -0.231 0.000 0.982 129 V HN 0.731 nan 8.190 nan 0.000 0.452 130 Y N 4.916 125.223 120.300 0.010 0.000 2.477 130 Y HA 0.741 5.302 4.550 0.018 0.000 0.347 130 Y C -2.622 173.304 175.900 0.044 0.000 0.981 130 Y CA -2.838 55.277 58.100 0.026 0.000 1.033 130 Y CB 2.543 41.023 38.460 0.033 0.000 1.245 130 Y HN 0.506 nan 8.280 nan 0.000 0.455 131 P HA 0.355 nan 4.420 nan 0.000 0.292 131 P C -1.177 176.230 177.300 0.178 0.000 1.287 131 P CA -0.314 62.896 63.100 0.184 0.000 0.800 131 P CB 1.482 33.282 31.700 0.165 0.000 0.945 132 L N 2.950 124.279 121.223 0.178 0.000 2.282 132 L HA 0.816 5.167 4.340 0.018 0.000 0.288 132 L C 0.402 177.331 176.870 0.098 0.000 1.033 132 L CA -0.555 54.360 54.840 0.125 0.000 0.807 132 L CB 1.488 43.614 42.059 0.111 0.000 1.209 132 L HN 0.409 nan 8.230 nan 0.000 0.423 133 A N 3.256 126.122 122.820 0.076 0.000 2.488 133 A HA 0.722 5.053 4.320 0.018 0.000 0.298 133 A C -1.931 175.681 177.584 0.047 0.000 1.044 133 A CA -1.083 50.980 52.037 0.044 0.000 0.693 133 A CB 1.184 20.296 19.000 0.187 0.000 1.272 133 A HN 0.580 nan 8.150 nan 0.000 0.402 134 P HA -0.176 nan 4.420 nan 0.000 0.226 134 P C 1.219 178.550 177.300 0.052 0.000 1.154 134 P CA 2.913 66.020 63.100 0.012 0.000 0.918 134 P CB 0.135 31.844 31.700 0.015 0.000 0.790 135 G N -2.608 106.246 108.800 0.091 0.000 2.731 135 G HA2 -0.213 3.758 3.960 0.018 0.000 0.218 135 G HA3 -0.213 3.758 3.960 0.018 0.000 0.218 135 G C 0.509 175.460 174.900 0.086 0.000 1.349 135 G CA -0.094 45.051 45.100 0.075 0.000 1.225 135 G HN 0.443 nan 8.290 nan 0.000 0.526 136 C N 0.582 119.920 119.300 0.064 0.000 1.426 136 C HA 0.757 5.228 4.460 0.018 0.000 0.156 136 C C 2.732 177.766 174.990 0.074 0.000 2.993 136 C CA 1.772 60.827 59.018 0.063 0.000 1.872 136 C CB -0.116 27.650 27.740 0.043 0.000 2.433 136 C HN 2.671 nan 8.230 nan 0.000 0.258 137 G N 0.341 109.176 108.800 0.058 0.000 3.111 137 G HA2 -0.405 3.566 3.960 0.018 0.000 0.230 137 G HA3 -0.405 3.566 3.960 0.018 0.000 0.230 137 G C 0.268 175.216 174.900 0.080 0.000 1.225 137 G CA 2.492 47.626 45.100 0.057 0.000 0.907 137 G HN 1.089 nan 8.290 nan 0.000 0.542 138 D N -1.684 118.789 120.400 0.122 0.000 3.923 138 D HA -0.157 4.494 4.640 0.018 0.000 0.159 138 D C 0.669 177.066 176.300 0.162 0.000 1.003 138 D CA 4.212 58.324 54.000 0.187 0.000 1.071 138 D CB -1.534 39.346 40.800 0.133 0.000 0.567 138 D HN 1.636 nan 8.370 nan 0.000 0.615 139 T N -2.033 112.608 114.554 0.144 0.000 2.727 139 T HA 0.611 4.972 4.350 0.018 0.000 0.298 139 T C 0.777 175.514 174.700 0.062 0.000 0.942 139 T CA 0.351 62.516 62.100 0.109 0.000 0.997 139 T CB 1.322 70.270 68.868 0.134 0.000 0.917 139 T HN 0.327 nan 8.240 nan 0.000 0.487 140 T N 2.627 117.205 114.554 0.039 0.000 3.060 140 T HA 0.496 4.857 4.350 0.018 0.000 0.249 140 T C 0.969 175.678 174.700 0.016 0.000 1.079 140 T CA 0.145 62.259 62.100 0.024 0.000 1.013 140 T CB 0.016 68.892 68.868 0.013 0.000 0.975 140 T HN 1.064 nan 8.240 nan 0.000 0.518 141 G N 0.072 108.882 108.800 0.016 0.000 2.428 141 G HA2 0.360 4.331 3.960 0.018 0.000 0.304 141 G HA3 0.360 4.331 3.960 0.018 0.000 0.304 141 G C 0.412 175.319 174.900 0.013 0.000 1.303 141 G CA -0.095 45.011 45.100 0.011 0.000 0.825 141 G HN -0.122 nan 8.290 nan 0.000 0.484 142 S N -0.624 115.081 115.700 0.008 0.000 2.380 142 S HA 0.028 4.509 4.470 0.018 0.000 0.229 142 S C 1.220 175.822 174.600 0.003 0.000 1.043 142 S CA 1.787 59.992 58.200 0.008 0.000 1.038 142 S CB -0.204 62.998 63.200 0.002 0.000 0.872 142 S HN 0.628 nan 8.310 nan 0.000 0.456 143 S N -0.888 114.806 115.700 -0.011 0.000 2.634 143 S HA 0.745 5.226 4.470 0.018 0.000 0.296 143 S C -1.119 173.451 174.600 -0.051 0.000 1.104 143 S CA -0.603 57.579 58.200 -0.031 0.000 0.920 143 S CB 2.278 65.454 63.200 -0.039 0.000 1.111 143 S HN 0.055 nan 8.310 nan 0.000 0.493 144 V N 1.946 121.802 119.914 -0.097 0.000 2.852 144 V HA 0.370 4.501 4.120 0.018 0.000 0.300 144 V C -0.690 175.270 176.094 -0.223 0.000 1.205 144 V CA -0.590 61.623 62.300 -0.146 0.000 0.940 144 V CB 2.287 34.021 31.823 -0.148 0.000 1.047 144 V HN 1.018 nan 8.190 nan 0.000 0.429 145 T N 7.105 121.547 114.554 -0.187 0.000 2.940 145 T HA 0.513 4.874 4.350 0.018 0.000 0.309 145 T C -0.170 174.364 174.700 -0.277 0.000 1.056 145 T CA 0.209 62.192 62.100 -0.195 0.000 1.137 145 T CB 0.305 69.109 68.868 -0.106 0.000 0.976 145 T HN 0.442 nan 8.240 nan 0.000 0.547 146 L N 1.008 122.047 121.223 -0.306 0.000 2.283 146 L HA 0.900 5.251 4.340 0.018 0.000 0.259 146 L C 0.530 177.327 176.870 -0.122 0.000 1.027 146 L CA -1.064 53.615 54.840 -0.268 0.000 0.828 146 L CB 2.407 44.248 42.059 -0.364 0.000 1.380 146 L HN 0.872 nan 8.230 nan 0.000 0.425 147 G N -0.641 108.261 108.800 0.170 0.000 2.576 147 G HA2 0.551 4.522 3.960 0.018 0.000 0.290 147 G HA3 0.551 4.522 3.960 0.018 0.000 0.290 147 G C -2.316 172.902 174.900 0.529 0.000 1.442 147 G CA -0.323 45.017 45.100 0.401 0.000 0.792 147 G HN 0.575 nan 8.290 nan 0.000 0.491 148 c N -0.129 118.748 118.600 0.461 0.000 2.535 148 c HA 0.698 5.279 4.570 0.018 0.000 0.319 148 c C -0.538 173.664 174.090 0.188 0.000 1.171 148 c CA -0.610 55.845 56.329 0.209 0.000 1.394 148 c CB 0.868 43.355 42.510 -0.037 0.000 1.990 148 c HN 0.809 nan 8.230 nan 0.000 0.466 149 L N 4.497 125.818 121.223 0.163 0.000 2.282 149 L HA 0.715 5.066 4.340 0.018 0.000 0.288 149 L C -0.567 176.350 176.870 0.078 0.000 1.033 149 L CA 0.145 55.084 54.840 0.165 0.000 0.807 149 L CB 1.386 43.584 42.059 0.231 0.000 1.209 149 L HN 0.491 nan 8.230 nan 0.000 0.423 150 V N 6.022 125.978 119.914 0.071 0.000 2.257 150 V HA 0.377 4.508 4.120 0.018 0.000 0.269 150 V C 0.076 176.234 176.094 0.106 0.000 1.040 150 V CA -0.653 61.649 62.300 0.003 0.000 0.813 150 V CB 0.705 32.509 31.823 -0.031 0.000 1.065 150 V HN 0.713 nan 8.190 nan 0.000 0.457 151 K N 2.906 123.338 120.400 0.053 0.000 2.159 151 K HA 0.606 4.937 4.320 0.018 0.000 0.266 151 K C 0.814 177.489 176.600 0.126 0.000 0.975 151 K CA 0.373 56.740 56.287 0.133 0.000 0.865 151 K CB 1.396 34.013 32.500 0.195 0.000 1.087 151 K HN 0.859 nan 8.250 nan 0.000 0.446 152 G N 3.225 112.125 108.800 0.167 0.000 2.203 152 G HA2 -0.245 3.726 3.960 0.018 0.000 0.231 152 G HA3 -0.245 3.726 3.960 0.018 0.000 0.231 152 G C -0.779 174.215 174.900 0.157 0.000 1.058 152 G CA 0.594 45.770 45.100 0.126 0.000 0.781 152 G HN 0.650 nan 8.290 nan 0.000 0.496 153 Y N -1.731 118.609 120.300 0.068 0.000 2.567 153 Y HA 0.892 5.453 4.550 0.018 0.000 0.333 153 Y C -0.596 175.507 175.900 0.337 0.000 1.106 153 Y CA -3.729 54.406 58.100 0.058 0.000 1.157 153 Y CB 1.390 39.724 38.460 -0.210 0.000 1.277 153 Y HN 0.452 nan 8.280 nan 0.000 0.490 154 F N 3.833 123.934 119.950 0.252 0.000 2.605 154 F HA 0.692 5.231 4.527 0.018 0.000 0.320 154 F C -3.166 172.874 175.800 0.399 0.000 1.159 154 F CA -2.358 55.802 58.000 0.267 0.000 0.999 154 F CB 2.393 41.494 39.000 0.168 0.000 1.258 154 F HN 0.473 nan 8.300 nan 0.000 0.464 155 P HA 0.311 nan 4.420 nan 0.000 0.307 155 P C -0.163 176.975 177.300 -0.271 0.000 1.307 155 P CA -0.051 62.672 63.100 -0.628 0.000 0.814 155 P CB 1.714 32.973 31.700 -0.734 0.000 1.311 156 E N -0.496 119.343 120.200 -0.601 0.000 2.689 156 E HA -0.253 4.108 4.350 0.018 0.000 0.247 156 E C 0.110 176.641 176.600 -0.114 0.000 1.031 156 E CA 2.000 58.065 56.400 -0.559 0.000 1.400 156 E CB -1.592 27.883 29.700 -0.374 0.000 1.296 156 E HN 0.324 nan 8.360 nan 0.000 0.475 157 S N -0.585 115.120 115.700 0.008 0.000 2.542 157 S HA 0.648 5.129 4.470 0.018 0.000 0.293 157 S C -0.734 173.847 174.600 -0.032 0.000 1.089 157 S CA -0.880 57.334 58.200 0.024 0.000 0.961 157 S CB 2.655 65.827 63.200 -0.047 0.000 1.062 157 S HN 0.182 nan 8.310 nan 0.000 0.483 158 V N 1.390 121.225 119.914 -0.133 0.000 3.074 158 V HA 0.679 4.810 4.120 0.018 0.000 0.314 158 V C -0.404 175.616 176.094 -0.122 0.000 1.117 158 V CA -0.592 61.585 62.300 -0.206 0.000 1.014 158 V CB 2.518 34.041 31.823 -0.500 0.000 1.057 158 V HN 0.890 nan 8.190 nan 0.000 0.438 159 T N 1.896 116.385 114.554 -0.108 0.000 2.847 159 T HA 0.412 4.773 4.350 0.018 0.000 0.291 159 T C -1.077 173.568 174.700 -0.092 0.000 0.998 159 T CA -0.187 61.868 62.100 -0.075 0.000 0.967 159 T CB 1.417 70.251 68.868 -0.058 0.000 0.954 159 T HN 0.468 nan 8.240 nan 0.000 0.441 160 V N 5.421 125.290 119.914 -0.075 0.000 2.347 160 V HA 0.541 4.672 4.120 0.018 0.000 0.280 160 V C -0.073 175.963 176.094 -0.098 0.000 1.021 160 V CA -0.077 62.145 62.300 -0.130 0.000 0.847 160 V CB 1.083 32.831 31.823 -0.125 0.000 0.990 160 V HN 0.973 nan 8.190 nan 0.000 0.444 161 T N 6.320 120.784 114.554 -0.148 0.000 2.875 161 T HA 0.493 4.854 4.350 0.018 0.000 0.284 161 T C -0.934 173.704 174.700 -0.103 0.000 0.995 161 T CA -0.054 62.010 62.100 -0.060 0.000 1.060 161 T CB 1.009 69.839 68.868 -0.063 0.000 0.967 161 T HN 0.706 nan 8.240 nan 0.000 0.476 162 W N 2.101 123.393 121.300 -0.013 0.000 2.632 162 W HA 0.458 5.128 4.660 0.017 0.000 0.328 162 W C 0.155 176.676 176.519 0.002 0.000 1.044 162 W CA -0.793 56.550 57.345 -0.003 0.000 1.225 162 W CB 1.013 30.469 29.460 -0.007 0.000 1.396 162 W HN 0.607 nan 8.180 nan 0.000 0.499 163 N N 1.501 120.366 118.700 0.275 0.000 2.485 163 N HA 0.413 5.164 4.740 0.018 0.000 0.243 163 N C -0.938 174.703 175.510 0.219 0.000 0.987 163 N CA -0.321 52.836 53.050 0.179 0.000 0.940 163 N CB 0.869 39.422 38.487 0.110 0.000 1.122 163 N HN 0.287 nan 8.380 nan 0.000 0.509 164 S N 1.788 117.585 115.700 0.161 0.000 2.564 164 S HA 0.318 4.799 4.470 0.018 0.000 0.141 164 S C 0.398 175.046 174.600 0.080 0.000 1.474 164 S CA -0.749 57.527 58.200 0.126 0.000 1.236 164 S CB -0.295 62.959 63.200 0.090 0.000 1.481 164 S HN 0.696 nan 8.310 nan 0.000 0.397 165 G N 1.747 110.596 108.800 0.081 0.000 2.641 165 G HA2 0.234 4.205 3.960 0.018 0.000 0.293 165 G HA3 0.234 4.205 3.960 0.018 0.000 0.293 165 G C 0.961 175.887 174.900 0.043 0.000 0.541 165 G CA 0.461 45.594 45.100 0.056 0.000 1.196 165 G HN 1.711 nan 8.290 nan 0.000 0.237 166 S N 0.155 115.875 115.700 0.033 0.000 2.242 166 S HA -0.249 4.232 4.470 0.018 0.000 0.233 166 S C 0.923 175.531 174.600 0.013 0.000 1.183 166 S CA 1.090 59.302 58.200 0.020 0.000 1.639 166 S CB -1.221 61.990 63.200 0.019 0.000 2.135 166 S HN 0.742 nan 8.310 nan 0.000 0.602 167 L N 3.360 124.594 121.223 0.020 0.000 2.667 167 L HA 0.118 4.469 4.340 0.018 0.000 0.278 167 L C 1.185 178.044 176.870 -0.018 0.000 1.217 167 L CA 0.644 55.490 54.840 0.009 0.000 0.935 167 L CB -0.403 41.673 42.059 0.028 0.000 1.193 167 L HN 0.343 nan 8.230 nan 0.000 0.493 168 S N 2.062 117.749 115.700 -0.022 0.000 3.400 168 S HA -0.077 4.404 4.470 0.018 0.000 0.222 168 S C 0.789 175.349 174.600 -0.066 0.000 0.914 168 S CA -0.111 58.066 58.200 -0.038 0.000 1.190 168 S CB -0.795 62.389 63.200 -0.027 0.000 1.268 168 S HN 0.743 nan 8.310 nan 0.000 0.479 169 S N 1.213 116.860 115.700 -0.088 0.000 2.576 169 S HA 0.181 4.662 4.470 0.018 0.000 0.272 169 S C 0.459 174.967 174.600 -0.153 0.000 1.352 169 S CA -0.507 57.608 58.200 -0.143 0.000 1.021 169 S CB 1.062 64.161 63.200 -0.167 0.000 0.887 169 S HN 0.362 nan 8.310 nan 0.000 0.542 170 S N 1.268 116.848 115.700 -0.200 0.000 2.652 170 S HA 0.358 4.839 4.470 0.018 0.000 0.252 170 S C -0.824 173.564 174.600 -0.354 0.000 1.219 170 S CA -0.689 57.360 58.200 -0.251 0.000 1.151 170 S CB 0.084 63.157 63.200 -0.211 0.000 1.080 170 S HN 0.461 nan 8.310 nan 0.000 0.481 171 V N 6.009 125.710 119.914 -0.354 0.000 2.427 171 V HA 0.305 4.436 4.120 0.018 0.000 0.268 171 V C -0.161 175.680 176.094 -0.421 0.000 1.046 171 V CA -0.281 61.818 62.300 -0.336 0.000 0.970 171 V CB 0.132 31.835 31.823 -0.200 0.000 1.001 171 V HN 0.795 nan 8.190 nan 0.000 0.476 172 H N 2.029 120.939 119.070 -0.266 0.000 2.517 172 H HA 0.420 4.986 4.556 0.018 0.000 0.317 172 H C 0.251 175.283 175.328 -0.494 0.000 1.080 172 H CA -0.158 55.623 56.048 -0.446 0.000 1.301 172 H CB 1.081 30.447 29.762 -0.660 0.000 1.425 172 H HN 0.581 nan 8.280 nan 0.000 0.471 173 T N 5.149 119.539 114.554 -0.275 0.000 2.743 173 T HA 0.252 4.613 4.350 0.018 0.000 0.292 173 T C -0.472 174.107 174.700 -0.200 0.000 0.972 173 T CA -0.534 61.480 62.100 -0.144 0.000 0.967 173 T CB -0.156 68.693 68.868 -0.031 0.000 0.926 173 T HN 0.248 nan 8.240 nan 0.000 0.459 174 F N 3.927 123.949 119.950 0.120 0.000 2.404 174 F HA 0.437 4.974 4.527 0.016 0.000 0.339 174 F C -1.770 174.085 175.800 0.091 0.000 1.105 174 F CA -2.790 55.269 58.000 0.098 0.000 1.087 174 F CB 0.192 39.246 39.000 0.091 0.000 1.143 174 F HN 0.310 nan 8.300 nan 0.000 0.491 175 P HA 0.126 nan 4.420 nan 0.000 0.267 175 P C -0.797 176.627 177.300 0.207 0.000 1.200 175 P CA -0.075 63.140 63.100 0.192 0.000 0.772 175 P CB 0.529 32.323 31.700 0.158 0.000 0.855 176 A N 3.346 126.279 122.820 0.188 0.000 2.340 176 A HA 0.546 4.877 4.320 0.018 0.000 0.268 176 A C -0.371 177.344 177.584 0.219 0.000 1.100 176 A CA -0.287 51.884 52.037 0.222 0.000 0.803 176 A CB -0.023 19.127 19.000 0.249 0.000 1.043 176 A HN 0.507 nan 8.150 nan 0.000 0.488 177 L N 1.581 122.934 121.223 0.217 0.000 2.341 177 L HA 0.416 4.767 4.340 0.018 0.000 0.267 177 L C -0.207 176.733 176.870 0.117 0.000 1.009 177 L CA -0.890 54.045 54.840 0.159 0.000 0.819 177 L CB 1.584 43.692 42.059 0.081 0.000 1.323 177 L HN 0.573 nan 8.230 nan 0.000 0.425 178 L N 2.238 123.438 121.223 -0.038 0.000 2.426 178 L HA 0.200 4.551 4.340 0.018 0.000 0.271 178 L C -0.505 176.262 176.870 -0.170 0.000 1.169 178 L CA 0.238 54.878 54.840 -0.334 0.000 0.836 178 L CB 1.248 43.120 42.059 -0.312 0.000 1.112 178 L HN 0.713 nan 8.230 nan 0.000 0.465 179 Q N 2.904 122.592 119.800 -0.187 0.000 2.483 179 Q HA 0.195 4.546 4.340 0.018 0.000 0.245 179 Q C 0.080 176.032 176.000 -0.081 0.000 0.902 179 Q CA -0.015 55.736 55.803 -0.086 0.000 0.767 179 Q CB 1.056 29.774 28.738 -0.034 0.000 1.341 179 Q HN 0.670 nan 8.270 nan 0.000 0.453 180 S N 1.815 117.473 115.700 -0.069 0.000 3.549 180 S HA -0.182 4.299 4.470 0.018 0.000 0.366 180 S C 1.055 175.617 174.600 -0.063 0.000 1.012 180 S CA 1.664 59.831 58.200 -0.053 0.000 1.141 180 S CB -2.205 60.977 63.200 -0.030 0.000 0.910 180 S HN 2.258 nan 8.310 nan 0.000 0.471 181 G N -0.182 108.560 108.800 -0.098 0.000 2.493 181 G HA2 -0.162 3.809 3.960 0.018 0.000 0.206 181 G HA3 -0.162 3.809 3.960 0.018 0.000 0.206 181 G C -0.080 174.745 174.900 -0.124 0.000 1.109 181 G CA -0.212 44.830 45.100 -0.097 0.000 0.689 181 G HN 1.167 nan 8.290 nan 0.000 0.516 182 L N 0.531 121.688 121.223 -0.110 0.000 2.332 182 L HA 0.752 5.103 4.340 0.018 0.000 0.269 182 L C 0.398 177.126 176.870 -0.238 0.000 1.016 182 L CA -1.558 53.221 54.840 -0.102 0.000 0.809 182 L CB 0.865 42.936 42.059 0.019 0.000 1.280 182 L HN 0.164 nan 8.230 nan 0.000 0.447 183 Y N -0.448 119.689 120.300 -0.273 0.000 2.300 183 Y HA 0.385 4.944 4.550 0.015 0.000 0.328 183 Y C 0.551 176.345 175.900 -0.177 0.000 1.270 183 Y CA -0.059 57.841 58.100 -0.332 0.000 1.352 183 Y CB 1.195 39.223 38.460 -0.720 0.000 1.286 183 Y HN 0.461 nan 8.280 nan 0.000 0.536 184 T N 3.095 117.740 114.554 0.152 0.000 2.906 184 T HA 0.708 5.069 4.350 0.018 0.000 0.295 184 T C -0.819 174.041 174.700 0.266 0.000 1.075 184 T CA -0.935 61.294 62.100 0.214 0.000 1.005 184 T CB 1.674 70.623 68.868 0.133 0.000 1.136 184 T HN 0.616 nan 8.240 nan 0.000 0.498 185 M N -0.153 119.606 119.600 0.265 0.000 2.813 185 M HA 0.847 5.338 4.480 0.018 0.000 0.270 185 M C -1.575 174.848 176.300 0.205 0.000 1.267 185 M CA -0.665 54.779 55.300 0.241 0.000 0.822 185 M CB 2.203 34.968 32.600 0.275 0.000 1.671 185 M HN 0.606 nan 8.290 nan 0.000 0.468 186 S N -0.038 115.819 115.700 0.262 0.000 2.550 186 S HA 0.859 5.340 4.470 0.018 0.000 0.270 186 S C -1.232 173.679 174.600 0.518 0.000 1.145 186 S CA -0.564 57.824 58.200 0.313 0.000 0.852 186 S CB 1.564 64.888 63.200 0.206 0.000 1.119 186 S HN 1.143 nan 8.310 nan 0.000 0.465 187 S N 0.734 116.722 115.700 0.479 0.000 2.540 187 S HA 0.839 5.320 4.470 0.018 0.000 0.275 187 S C -0.949 173.953 174.600 0.505 0.000 1.123 187 S CA -0.326 58.165 58.200 0.484 0.000 0.907 187 S CB 1.342 64.852 63.200 0.518 0.000 1.081 187 S HN 1.458 nan 8.310 nan 0.000 0.476 188 S N 2.257 118.120 115.700 0.272 0.000 2.566 188 S HA 0.891 5.372 4.470 0.018 0.000 0.298 188 S C -1.040 173.341 174.600 -0.365 0.000 1.083 188 S CA -0.765 57.462 58.200 0.046 0.000 0.978 188 S CB 1.626 64.913 63.200 0.146 0.000 1.073 188 S HN 0.859 nan 8.310 nan 0.000 0.491 189 V N 0.995 120.531 119.914 -0.631 0.000 2.925 189 V HA 0.716 4.847 4.120 0.018 0.000 0.311 189 V C -1.006 174.822 176.094 -0.443 0.000 1.104 189 V CA -0.237 61.613 62.300 -0.750 0.000 0.954 189 V CB 2.600 33.548 31.823 -1.459 0.000 1.022 189 V HN 1.143 nan 8.190 nan 0.000 0.427 190 T N 4.423 118.790 114.554 -0.312 0.000 2.807 190 T HA 0.611 4.972 4.350 0.018 0.000 0.279 190 T C -0.893 173.691 174.700 -0.193 0.000 0.993 190 T CA -0.228 61.742 62.100 -0.217 0.000 0.970 190 T CB 1.555 70.344 68.868 -0.131 0.000 0.950 190 T HN 0.569 nan 8.240 nan 0.000 0.441 191 V N 4.633 124.437 119.914 -0.184 0.000 2.919 191 V HA 0.623 4.754 4.120 0.018 0.000 0.316 191 V C -2.581 173.483 176.094 -0.049 0.000 1.077 191 V CA -2.916 59.318 62.300 -0.109 0.000 0.977 191 V CB 2.352 34.109 31.823 -0.110 0.000 1.039 191 V HN 0.595 nan 8.190 nan 0.000 0.441 192 P HA 0.218 nan 4.420 nan 0.000 0.271 192 P C 0.318 177.661 177.300 0.072 0.000 1.226 192 P CA 0.381 63.496 63.100 0.026 0.000 0.765 192 P CB 1.016 32.733 31.700 0.029 0.000 0.835 193 S N 1.358 117.097 115.700 0.065 0.000 2.442 193 S HA -0.088 4.393 4.470 0.018 0.000 0.236 193 S C 1.391 176.061 174.600 0.116 0.000 1.007 193 S CA 1.248 59.514 58.200 0.109 0.000 0.965 193 S CB -0.337 62.910 63.200 0.077 0.000 0.773 193 S HN 0.393 nan 8.310 nan 0.000 0.504 194 S N 0.901 116.649 115.700 0.079 0.000 2.763 194 S HA 0.121 4.602 4.470 0.018 0.000 0.237 194 S C 1.116 175.755 174.600 0.065 0.000 0.966 194 S CA 0.422 58.659 58.200 0.061 0.000 1.017 194 S CB -0.021 63.203 63.200 0.040 0.000 0.780 194 S HN 0.770 nan 8.310 nan 0.000 0.476 195 T N -4.549 110.066 114.554 0.102 0.000 3.207 195 T HA 0.161 4.522 4.350 0.018 0.000 0.277 195 T C -0.345 174.452 174.700 0.163 0.000 0.865 195 T CA -0.467 61.695 62.100 0.104 0.000 0.857 195 T CB -0.207 68.719 68.868 0.097 0.000 1.240 195 T HN 0.288 nan 8.240 nan 0.000 0.618 196 W N 4.382 125.687 121.300 0.008 0.000 2.417 196 W HA 0.625 5.296 4.660 0.019 0.000 0.317 196 W C -2.286 174.241 176.519 0.015 0.000 1.121 196 W CA -2.056 55.297 57.345 0.014 0.000 1.208 196 W CB 2.049 31.516 29.460 0.012 0.000 1.253 196 W HN -0.104 nan 8.180 nan 0.000 0.533 197 P HA 0.122 nan 4.420 nan 0.000 0.262 197 P C 0.459 177.466 177.300 -0.489 0.000 1.651 197 P CA 0.110 62.516 63.100 -1.156 0.000 1.119 197 P CB 0.731 31.481 31.700 -1.584 0.000 1.552 198 S N 0.099 115.664 115.700 -0.225 0.000 2.356 198 S HA -0.132 4.349 4.470 0.018 0.000 0.223 198 S C 0.919 175.482 174.600 -0.062 0.000 1.032 198 S CA 1.130 59.262 58.200 -0.112 0.000 1.005 198 S CB -0.488 62.683 63.200 -0.049 0.000 0.867 198 S HN 0.337 nan 8.310 nan 0.000 0.449 199 Q N 2.148 121.943 119.800 -0.008 0.000 2.288 199 Q HA 0.283 4.634 4.340 0.018 0.000 0.258 199 Q C -0.559 175.501 176.000 0.099 0.000 0.957 199 Q CA 0.200 56.039 55.803 0.060 0.000 0.919 199 Q CB 0.512 29.310 28.738 0.100 0.000 1.185 199 Q HN 0.201 nan 8.270 nan 0.000 0.408 200 T N 1.852 116.459 114.554 0.088 0.000 2.738 200 T HA 0.332 4.693 4.350 0.018 0.000 0.294 200 T C 0.089 174.897 174.700 0.180 0.000 0.914 200 T CA -0.620 61.548 62.100 0.113 0.000 1.052 200 T CB 0.122 69.030 68.868 0.067 0.000 0.897 200 T HN 0.229 nan 8.240 nan 0.000 0.522 201 V N 4.008 124.089 119.914 0.279 0.000 2.785 201 V HA 0.614 4.745 4.120 0.018 0.000 0.300 201 V C 0.578 176.848 176.094 0.292 0.000 1.062 201 V CA -0.437 62.060 62.300 0.327 0.000 1.029 201 V CB 1.618 33.675 31.823 0.389 0.000 1.024 201 V HN 1.010 nan 8.190 nan 0.000 0.477 202 T N 1.610 116.337 114.554 0.289 0.000 2.932 202 T HA 0.429 4.789 4.350 0.018 0.000 0.318 202 T C -0.846 173.797 174.700 -0.094 0.000 1.265 202 T CA -0.507 61.653 62.100 0.099 0.000 1.036 202 T CB 1.478 70.374 68.868 0.046 0.000 1.209 202 T HN 1.066 nan 8.240 nan 0.000 0.484 203 c N 1.025 119.354 118.600 -0.452 0.000 2.455 203 c HA 0.910 5.491 4.570 0.018 0.000 0.320 203 c C -0.244 173.561 174.090 -0.475 0.000 1.226 203 c CA -0.566 55.201 56.329 -0.935 0.000 1.569 203 c CB 0.657 42.157 42.510 -1.684 0.000 2.200 203 c HN 0.760 nan 8.230 nan 0.000 0.491 204 S N 3.066 118.525 115.700 -0.402 0.000 2.622 204 S HA 0.440 4.921 4.470 0.018 0.000 0.283 204 S C -0.438 174.037 174.600 -0.208 0.000 1.197 204 S CA -0.408 57.655 58.200 -0.229 0.000 1.146 204 S CB 1.020 64.134 63.200 -0.143 0.000 1.007 204 S HN 0.775 nan 8.310 nan 0.000 0.478 205 V N 3.155 122.950 119.914 -0.197 0.000 2.304 205 V HA 0.541 4.672 4.120 0.018 0.000 0.262 205 V C 0.605 176.622 176.094 -0.129 0.000 1.061 205 V CA -0.566 61.627 62.300 -0.178 0.000 0.872 205 V CB 0.065 31.766 31.823 -0.203 0.000 1.077 205 V HN 0.886 nan 8.190 nan 0.000 0.480 206 A N 3.813 126.573 122.820 -0.100 0.000 2.302 206 A HA 0.619 4.950 4.320 0.018 0.000 0.285 206 A C -0.190 177.388 177.584 -0.011 0.000 1.105 206 A CA -0.407 51.598 52.037 -0.053 0.000 0.816 206 A CB 0.512 19.482 19.000 -0.050 0.000 1.067 206 A HN 0.891 nan 8.150 nan 0.000 0.489 207 H N 2.670 121.673 119.070 -0.111 0.000 2.906 207 H HA 0.291 4.857 4.556 0.018 0.000 0.324 207 H C -2.436 172.860 175.328 -0.054 0.000 0.973 207 H CA -1.614 54.370 56.048 -0.106 0.000 1.321 207 H CB 2.163 31.861 29.762 -0.108 0.000 1.535 207 H HN 0.359 nan 8.280 nan 0.000 0.518 208 P HA -0.127 nan 4.420 nan 0.000 0.205 208 P C -0.177 177.001 177.300 -0.204 0.000 1.181 208 P CA 1.409 64.404 63.100 -0.175 0.000 0.933 208 P CB -0.149 31.455 31.700 -0.160 0.000 0.775 209 A N -0.294 122.337 122.820 -0.316 0.000 2.524 209 A HA 0.311 4.642 4.320 0.018 0.000 0.271 209 A C 0.836 178.350 177.584 -0.115 0.000 1.097 209 A CA 1.238 53.156 52.037 -0.199 0.000 0.791 209 A CB -1.346 17.556 19.000 -0.163 0.000 1.028 209 A HN 0.490 nan 8.150 nan 0.000 0.518 210 S N 0.662 116.369 115.700 0.011 0.000 3.067 210 S HA -0.189 4.292 4.470 0.018 0.000 0.272 210 S C 0.349 174.997 174.600 0.080 0.000 1.349 210 S CA 1.008 59.263 58.200 0.091 0.000 0.914 210 S CB -2.964 60.349 63.200 0.187 0.000 1.151 210 S HN 2.593 nan 8.310 nan 0.000 0.712 211 S N -0.479 115.241 115.700 0.033 0.000 3.244 211 S HA -0.036 4.445 4.470 0.018 0.000 0.291 211 S C 0.280 174.897 174.600 0.028 0.000 0.833 211 S CA 1.033 59.245 58.200 0.018 0.000 1.348 211 S CB -2.388 60.815 63.200 0.005 0.000 0.910 211 S HN 1.408 nan 8.310 nan 0.000 0.461 212 T N 1.937 116.519 114.554 0.046 0.000 2.856 212 T HA 0.694 5.055 4.350 0.018 0.000 0.283 212 T C -0.060 174.639 174.700 -0.002 0.000 1.008 212 T CA -0.662 61.453 62.100 0.026 0.000 0.997 212 T CB 2.061 70.956 68.868 0.046 0.000 0.992 212 T HN 0.404 nan 8.240 nan 0.000 0.454 213 T N 2.265 116.804 114.554 -0.025 0.000 3.313 213 T HA 0.368 4.729 4.350 0.018 0.000 0.333 213 T C -0.652 174.015 174.700 -0.055 0.000 0.904 213 T CA -0.435 61.639 62.100 -0.045 0.000 1.079 213 T CB 0.679 69.526 68.868 -0.036 0.000 1.017 213 T HN 0.383 nan 8.240 nan 0.000 0.471 214 V N 3.365 123.232 119.914 -0.079 0.000 2.483 214 V HA 0.533 4.664 4.120 0.018 0.000 0.295 214 V C -0.377 175.657 176.094 -0.101 0.000 1.035 214 V CA -0.757 61.492 62.300 -0.085 0.000 0.896 214 V CB 1.933 33.695 31.823 -0.101 0.000 0.986 214 V HN 0.810 nan 8.190 nan 0.000 0.447 215 D N 3.539 123.890 120.400 -0.082 0.000 2.350 215 D HA 0.580 5.231 4.640 0.018 0.000 0.245 215 D C -0.643 175.615 176.300 -0.071 0.000 1.036 215 D CA -0.691 53.257 54.000 -0.087 0.000 0.848 215 D CB 1.640 42.406 40.800 -0.057 0.000 1.307 215 D HN 0.273 nan 8.370 nan 0.000 0.469 216 K N 1.973 122.323 120.400 -0.084 0.000 2.640 216 K HA 0.215 4.546 4.320 0.018 0.000 0.245 216 K C -0.786 175.816 176.600 0.003 0.000 0.962 216 K CA -0.704 55.561 56.287 -0.037 0.000 0.896 216 K CB 2.149 34.619 32.500 -0.049 0.000 1.147 216 K HN 0.336 nan 8.250 nan 0.000 0.445 217 K N 3.065 123.490 120.400 0.042 0.000 2.451 217 K HA 0.043 4.374 4.320 0.018 0.000 0.280 217 K C -0.443 176.245 176.600 0.147 0.000 1.020 217 K CA -0.315 56.026 56.287 0.090 0.000 1.008 217 K CB 0.432 32.975 32.500 0.072 0.000 0.917 217 K HN 0.316 nan 8.250 nan 0.000 0.478 218 L N 4.553 125.918 121.223 0.236 0.000 2.261 218 L HA 0.213 4.564 4.340 0.018 0.000 0.289 218 L C -0.171 176.939 176.870 0.401 0.000 1.059 218 L CA 0.434 55.473 54.840 0.332 0.000 0.816 218 L CB 0.858 43.169 42.059 0.419 0.000 1.191 218 L HN 0.716 nan 8.230 nan 0.000 0.431 219 E N 0.000 120.384 120.200 0.306 0.000 2.725 219 E HA 0.000 4.361 4.350 0.018 0.000 0.291 219 E CA 0.000 56.535 56.400 0.225 0.000 0.976 219 E CB 0.000 29.736 29.700 0.060 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440