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 1rkq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAIKLIAID MDGTLLLPDH TISPAVKNAI AAARARGVNV VLTTGRPYAG DATA SEQUENCE VHNYLKELHM EQPGDYCITY NGALVQKAAD GSTVAQTALS YDDYRFLEKL DATA SEQUENCE SREVGSHFHA LDRTTLYTAN RDISYYTVHE SFVATIPLVF CEAEKMDPNT DATA SEQUENCE QFLKVMMIDE PAILDQAIAR IPQEVKEKYT VLKSAPYFLE ILDKRVNKGT DATA SEQUENCE GVKSLADVLG IKPEEIMAIG DQENDIAMIE YAGVGVAVDN AIPSVKEVAN DATA SEQUENCE FVTKSNLEDG VAFAIEKYVL N 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 L N 2.179 123.399 121.223 -0.006 0.000 2.452 2 L HA 0.613 4.953 4.340 0.000 0.000 0.267 2 L C 1.199 178.068 176.870 -0.002 0.000 1.188 2 L CA -0.326 54.511 54.840 -0.006 0.000 0.821 2 L CB 0.469 42.522 42.059 -0.011 0.000 1.102 2 L HN 1.029 nan 8.230 nan 0.000 0.470 3 A N 3.349 126.169 122.820 0.001 0.000 2.445 3 A HA 0.306 4.626 4.320 0.000 0.000 0.242 3 A C 0.086 177.673 177.584 0.005 0.000 1.075 3 A CA -0.508 51.533 52.037 0.007 0.000 0.777 3 A CB 0.049 19.053 19.000 0.007 0.000 1.013 3 A HN 0.465 nan 8.150 nan 0.000 0.493 4 I N 1.715 122.293 120.570 0.012 0.000 2.648 4 I HA 0.032 4.202 4.170 0.000 0.000 0.284 4 I C 1.063 177.188 176.117 0.012 0.000 1.153 4 I CA 0.818 62.121 61.300 0.006 0.000 1.426 4 I CB 0.612 38.620 38.000 0.014 0.000 1.381 4 I HN 0.835 nan 8.210 nan 0.000 0.571 5 K N 4.778 125.184 120.400 0.011 0.000 2.391 5 K HA 0.337 4.657 4.320 0.000 0.000 0.197 5 K C -0.208 176.409 176.600 0.029 0.000 1.087 5 K CA 0.092 56.391 56.287 0.020 0.000 1.012 5 K CB 0.949 33.459 32.500 0.017 0.000 0.925 5 K HN 0.436 nan 8.250 nan 0.000 0.547 6 L N 1.226 122.464 121.223 0.025 0.000 2.543 6 L HA 0.467 4.807 4.340 0.000 0.000 0.265 6 L C -1.860 175.029 176.870 0.032 0.000 0.945 6 L CA -0.614 54.247 54.840 0.036 0.000 0.869 6 L CB 1.703 43.785 42.059 0.038 0.000 1.294 6 L HN -0.075 nan 8.230 nan 0.000 0.405 7 I N 4.816 125.412 120.570 0.043 0.000 2.382 7 I HA 0.579 4.749 4.170 0.000 0.000 0.286 7 I C 0.086 176.235 176.117 0.052 0.000 1.002 7 I CA -0.521 60.804 61.300 0.042 0.000 1.135 7 I CB 1.890 39.919 38.000 0.048 0.000 1.288 7 I HN 0.674 nan 8.210 nan 0.000 0.448 8 A N 8.332 131.182 122.820 0.051 0.000 2.260 8 A HA 0.817 5.137 4.320 0.000 0.000 0.308 8 A C -0.446 177.169 177.584 0.051 0.000 1.254 8 A CA -0.328 51.743 52.037 0.056 0.000 0.874 8 A CB 0.286 19.324 19.000 0.063 0.000 1.153 8 A HN 0.707 nan 8.150 nan 0.000 0.527 9 I N 2.193 122.792 120.570 0.048 0.000 2.447 9 I HA 0.223 4.393 4.170 0.000 0.000 0.287 9 I C -0.531 175.603 176.117 0.028 0.000 1.023 9 I CA -0.772 60.552 61.300 0.040 0.000 1.083 9 I CB 1.983 40.006 38.000 0.039 0.000 1.245 9 I HN 0.694 nan 8.210 nan 0.000 0.434 10 D N 4.846 125.261 120.400 0.026 0.000 2.368 10 D HA 0.209 4.849 4.640 0.000 0.000 0.240 10 D C 0.612 176.909 176.300 -0.006 0.000 1.169 10 D CA 0.272 54.282 54.000 0.016 0.000 0.906 10 D CB 1.171 41.984 40.800 0.023 0.000 1.187 10 D HN 0.440 nan 8.370 nan 0.000 0.435 11 M N 0.385 119.971 119.600 -0.023 0.000 2.329 11 M HA 0.075 4.555 4.480 0.000 0.000 0.244 11 M C 0.231 176.512 176.300 -0.031 0.000 1.156 11 M CA 0.378 55.636 55.300 -0.070 0.000 1.192 11 M CB -0.047 32.470 32.600 -0.138 0.000 1.241 11 M HN 0.313 nan 8.290 nan 0.000 0.465 12 D N 0.808 121.215 120.400 0.011 0.000 2.417 12 D HA 0.184 4.824 4.640 0.000 0.000 0.250 12 D C 0.863 177.195 176.300 0.053 0.000 1.166 12 D CA 1.171 55.210 54.000 0.066 0.000 0.881 12 D CB 0.993 41.873 40.800 0.134 0.000 1.164 12 D HN 0.728 nan 8.370 nan 0.000 0.467 13 G N 2.285 111.114 108.800 0.049 0.000 2.217 13 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 13 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 13 G C 0.947 175.858 174.900 0.018 0.000 0.990 13 G CA 0.724 45.841 45.100 0.029 0.000 0.627 13 G HN 0.555 nan 8.290 nan 0.000 0.522 14 T N -0.589 113.975 114.554 0.016 0.000 3.429 14 T HA 0.313 4.663 4.350 0.000 0.000 0.212 14 T C 1.890 176.598 174.700 0.014 0.000 0.980 14 T CA 0.784 62.894 62.100 0.016 0.000 1.201 14 T CB -0.350 68.530 68.868 0.019 0.000 1.289 14 T HN 0.382 nan 8.240 nan 0.000 0.346 15 L N 1.043 122.265 121.223 -0.003 0.000 2.056 15 L HA 0.306 4.646 4.340 0.000 0.000 0.207 15 L C 0.238 177.096 176.870 -0.020 0.000 1.078 15 L CA 1.539 56.370 54.840 -0.014 0.000 0.749 15 L CB -0.450 41.578 42.059 -0.052 0.000 0.901 15 L HN 0.200 nan 8.230 nan 0.000 0.433 16 L N 0.120 121.323 121.223 -0.033 0.000 2.325 16 L HA 0.278 4.618 4.340 0.000 0.000 0.279 16 L C -0.019 176.856 176.870 0.008 0.000 1.054 16 L CA -0.740 54.086 54.840 -0.022 0.000 0.804 16 L CB 1.259 43.298 42.059 -0.033 0.000 1.200 16 L HN 0.018 nan 8.230 nan 0.000 0.436 17 L N 3.360 124.587 121.223 0.008 0.000 2.468 17 L HA 0.123 4.463 4.340 0.000 0.000 0.253 17 L C -1.186 175.656 176.870 -0.046 0.000 1.237 17 L CA -1.296 53.539 54.840 -0.010 0.000 0.823 17 L CB 0.158 42.213 42.059 -0.008 0.000 1.124 17 L HN 0.443 nan 8.230 nan 0.000 0.504 18 P HA -0.133 nan 4.420 nan 0.000 0.222 18 P C 0.386 177.477 177.300 -0.348 0.000 1.147 18 P CA 0.974 63.994 63.100 -0.133 0.000 0.790 18 P CB -0.095 31.565 31.700 -0.066 0.000 0.780 19 D N -2.145 118.096 120.400 -0.264 0.000 2.319 19 D HA -0.119 4.521 4.640 0.000 0.000 0.230 19 D C 0.230 176.377 176.300 -0.255 0.000 1.094 19 D CA -0.228 53.592 54.000 -0.301 0.000 0.856 19 D CB -1.029 39.717 40.800 -0.089 0.000 0.915 19 D HN 0.233 nan 8.370 nan 0.000 0.517 20 H N -1.275 117.842 119.070 0.079 0.000 3.132 20 H HA -0.149 4.407 4.556 0.000 0.000 0.237 20 H C 0.172 175.591 175.328 0.153 0.000 1.189 20 H CA 1.048 57.157 56.048 0.101 0.000 1.129 20 H CB -2.777 27.061 29.762 0.128 0.000 1.225 20 H HN 0.522 nan 8.280 nan 0.000 0.323 21 T N -1.259 113.389 114.554 0.157 0.000 2.912 21 T HA 0.707 5.057 4.350 0.000 0.000 0.280 21 T C 0.831 175.602 174.700 0.118 0.000 0.989 21 T CA -0.928 61.269 62.100 0.163 0.000 0.995 21 T CB 2.235 71.155 68.868 0.086 0.000 1.077 21 T HN 0.220 nan 8.240 nan 0.000 0.531 22 I N 2.541 123.186 120.570 0.123 0.000 2.336 22 I HA 0.294 4.464 4.170 0.000 0.000 0.292 22 I C 0.966 177.118 176.117 0.058 0.000 0.991 22 I CA -0.815 60.530 61.300 0.075 0.000 1.227 22 I CB 1.626 39.679 38.000 0.087 0.000 1.366 22 I HN 0.888 nan 8.210 nan 0.000 0.466 23 S N 5.982 121.709 115.700 0.046 0.000 2.585 23 S HA 0.246 4.716 4.470 0.000 0.000 0.273 23 S C -1.826 172.801 174.600 0.044 0.000 1.339 23 S CA -0.961 57.263 58.200 0.041 0.000 1.028 23 S CB 0.920 64.142 63.200 0.037 0.000 0.906 23 S HN 0.393 nan 8.310 nan 0.000 0.528 24 P HA -0.119 nan 4.420 nan 0.000 0.216 24 P C 1.595 178.924 177.300 0.048 0.000 1.153 24 P CA 2.053 65.179 63.100 0.043 0.000 0.858 24 P CB -0.258 31.464 31.700 0.037 0.000 0.789 25 A N -0.805 122.044 122.820 0.049 0.000 1.902 25 A HA -0.152 4.168 4.320 0.000 0.000 0.217 25 A C 2.365 179.987 177.584 0.063 0.000 1.181 25 A CA 1.824 53.895 52.037 0.057 0.000 0.623 25 A CB -1.637 17.401 19.000 0.062 0.000 0.818 25 A HN 0.042 nan 8.150 nan 0.000 0.443 26 V N 0.255 120.206 119.914 0.061 0.000 2.307 26 V HA -0.263 3.857 4.120 0.000 0.000 0.245 26 V C 2.444 178.575 176.094 0.061 0.000 1.045 26 V CA 2.293 64.631 62.300 0.064 0.000 1.024 26 V CB -0.675 31.182 31.823 0.057 0.000 0.651 26 V HN 0.537 nan 8.190 nan 0.000 0.449 27 K N 0.245 120.680 120.400 0.059 0.000 2.063 27 K HA -0.194 4.127 4.320 0.000 0.000 0.208 27 K C 1.989 178.631 176.600 0.070 0.000 1.048 27 K CA 1.700 58.024 56.287 0.063 0.000 0.928 27 K CB -0.338 32.198 32.500 0.060 0.000 0.713 27 K HN 0.431 nan 8.250 nan 0.000 0.442 28 N N 0.803 119.542 118.700 0.064 0.000 2.244 28 N HA -0.095 4.645 4.740 0.000 0.000 0.183 28 N C 1.662 177.206 175.510 0.057 0.000 1.016 28 N CA 1.185 54.271 53.050 0.060 0.000 0.866 28 N CB -0.262 38.256 38.487 0.051 0.000 0.980 28 N HN 0.183 nan 8.380 nan 0.000 0.430 29 A N 1.030 123.885 122.820 0.059 0.000 1.898 29 A HA -0.006 4.314 4.320 0.000 0.000 0.216 29 A C 2.301 179.919 177.584 0.058 0.000 1.181 29 A CA 0.734 52.805 52.037 0.056 0.000 0.620 29 A CB -0.561 18.477 19.000 0.063 0.000 0.819 29 A HN 0.177 nan 8.150 nan 0.000 0.442 30 I N -0.223 120.386 120.570 0.064 0.000 2.179 30 I HA -0.277 3.893 4.170 0.000 0.000 0.242 30 I C 2.980 179.140 176.117 0.071 0.000 1.088 30 I CA 1.095 62.435 61.300 0.067 0.000 1.357 30 I CB -0.312 37.729 38.000 0.068 0.000 1.051 30 I HN 0.351 nan 8.210 nan 0.000 0.409 31 A N 0.637 123.505 122.820 0.079 0.000 1.933 31 A HA -0.176 4.144 4.320 0.000 0.000 0.218 31 A C 2.508 180.125 177.584 0.056 0.000 1.175 31 A CA 1.891 53.977 52.037 0.081 0.000 0.628 31 A CB -0.809 18.244 19.000 0.089 0.000 0.814 31 A HN 0.448 nan 8.150 nan 0.000 0.444 32 A N -0.285 122.563 122.820 0.047 0.000 1.930 32 A HA 0.218 4.538 4.320 0.000 0.000 0.217 32 A C 2.472 180.076 177.584 0.034 0.000 1.175 32 A CA 1.886 53.944 52.037 0.034 0.000 0.627 32 A CB -0.885 18.132 19.000 0.029 0.000 0.815 32 A HN 0.993 nan 8.150 nan 0.000 0.443 33 A N -0.017 122.828 122.820 0.041 0.000 1.898 33 A HA -0.133 4.187 4.320 0.000 0.000 0.216 33 A C 2.222 179.832 177.584 0.043 0.000 1.181 33 A CA 1.490 53.552 52.037 0.041 0.000 0.620 33 A CB -0.426 18.603 19.000 0.048 0.000 0.819 33 A HN 0.532 nan 8.150 nan 0.000 0.442 34 R N -0.400 120.131 120.500 0.051 0.000 2.120 34 R HA -0.026 4.314 4.340 0.000 0.000 0.234 34 R C 2.344 178.668 176.300 0.041 0.000 1.123 34 R CA 1.099 57.231 56.100 0.053 0.000 0.975 34 R CB -0.438 29.901 30.300 0.066 0.000 0.866 34 R HN 0.498 nan 8.270 nan 0.000 0.446 35 A N 1.097 123.938 122.820 0.035 0.000 2.019 35 A HA -0.133 4.187 4.320 0.000 0.000 0.219 35 A C 1.742 179.339 177.584 0.021 0.000 1.164 35 A CA 1.086 53.137 52.037 0.024 0.000 0.644 35 A CB -0.218 18.793 19.000 0.019 0.000 0.805 35 A HN 0.203 nan 8.150 nan 0.000 0.449 36 R N -1.217 119.297 120.500 0.023 0.000 2.320 36 R HA 0.234 4.574 4.340 0.000 0.000 0.211 36 R C 1.172 177.486 176.300 0.024 0.000 0.931 36 R CA 0.486 56.598 56.100 0.020 0.000 1.071 36 R CB -0.125 30.186 30.300 0.018 0.000 1.025 36 R HN 0.632 nan 8.270 nan 0.000 0.495 37 G N 0.578 109.396 108.800 0.029 0.000 2.148 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 37 G C 0.131 175.055 174.900 0.040 0.000 0.981 37 G CA 0.031 45.151 45.100 0.034 0.000 0.670 37 G HN 0.164 nan 8.290 nan 0.000 0.528 38 V N 1.836 121.775 119.914 0.041 0.000 2.488 38 V HA 0.241 4.361 4.120 0.000 0.000 0.277 38 V C 0.683 176.811 176.094 0.057 0.000 1.046 38 V CA -0.967 61.360 62.300 0.044 0.000 0.986 38 V CB 1.178 33.025 31.823 0.041 0.000 0.989 38 V HN 0.373 nan 8.190 nan 0.000 0.475 39 N N 3.714 122.453 118.700 0.065 0.000 2.475 39 N HA 0.193 4.933 4.740 0.000 0.000 0.267 39 N C -0.650 174.908 175.510 0.081 0.000 1.169 39 N CA -0.017 53.084 53.050 0.085 0.000 0.947 39 N CB 1.755 40.300 38.487 0.097 0.000 1.061 39 N HN 0.390 nan 8.380 nan 0.000 0.466 40 V N 3.084 123.052 119.914 0.090 0.000 2.409 40 V HA 0.300 4.421 4.120 0.000 0.000 0.291 40 V C -0.015 176.137 176.094 0.097 0.000 1.020 40 V CA -0.730 61.620 62.300 0.082 0.000 0.848 40 V CB 1.917 33.785 31.823 0.076 0.000 0.990 40 V HN 0.285 nan 8.190 nan 0.000 0.430 41 V N 6.295 126.264 119.914 0.092 0.000 2.376 41 V HA 0.402 4.522 4.120 0.000 0.000 0.287 41 V C -0.003 176.141 176.094 0.084 0.000 1.015 41 V CA -0.573 61.791 62.300 0.106 0.000 0.834 41 V CB 1.642 33.527 31.823 0.103 0.000 1.001 41 V HN 0.653 nan 8.190 nan 0.000 0.428 42 L N 4.304 125.577 121.223 0.084 0.000 2.462 42 L HA 0.311 4.651 4.340 0.000 0.000 0.272 42 L C 0.342 177.253 176.870 0.068 0.000 1.166 42 L CA 0.610 55.486 54.840 0.059 0.000 0.880 42 L CB 0.455 42.542 42.059 0.047 0.000 1.142 42 L HN 0.618 nan 8.230 nan 0.000 0.473 43 T N 1.649 116.233 114.554 0.050 0.000 2.963 43 T HA 0.352 4.702 4.350 0.000 0.000 0.328 43 T C -0.174 174.551 174.700 0.042 0.000 1.048 43 T CA -0.382 61.751 62.100 0.054 0.000 1.033 43 T CB 1.345 70.244 68.868 0.053 0.000 1.010 43 T HN 0.655 nan 8.240 nan 0.000 0.469 44 T N 0.779 115.359 114.554 0.043 0.000 2.903 44 T HA 0.606 4.956 4.350 0.000 0.000 0.299 44 T C 1.329 176.044 174.700 0.025 0.000 1.093 44 T CA -0.080 62.035 62.100 0.025 0.000 1.002 44 T CB 1.514 70.383 68.868 0.001 0.000 1.127 44 T HN 0.470 nan 8.240 nan 0.000 0.488 45 G N 1.820 110.630 108.800 0.017 0.000 2.534 45 G HA2 0.058 4.018 3.960 0.000 0.000 0.217 45 G HA3 0.058 4.018 3.960 0.000 0.000 0.217 45 G C 0.692 175.541 174.900 -0.084 0.000 1.128 45 G CA 0.062 45.161 45.100 -0.002 0.000 0.784 45 G HN 0.691 nan 8.290 nan 0.000 0.542 46 R N 1.060 121.508 120.500 -0.088 0.000 2.756 46 R HA 0.145 4.485 4.340 0.000 0.000 0.264 46 R C -2.111 173.945 176.300 -0.407 0.000 1.026 46 R CA -1.015 54.983 56.100 -0.170 0.000 1.121 46 R CB 0.049 30.291 30.300 -0.098 0.000 0.999 46 R HN 0.153 nan 8.270 nan 0.000 0.449 47 P HA -0.103 nan 4.420 nan 0.000 0.274 47 P C -0.209 176.915 177.300 -0.293 0.000 1.237 47 P CA -0.000 62.542 63.100 -0.929 0.000 0.793 47 P CB 0.427 31.804 31.700 -0.538 0.000 0.977 48 Y N 2.493 122.704 120.300 -0.147 0.000 2.298 48 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 48 Y C 2.415 178.392 175.900 0.129 0.000 1.164 48 Y CA 2.166 60.305 58.100 0.066 0.000 1.229 48 Y CB -0.955 37.604 38.460 0.166 0.000 0.977 48 Y HN 0.455 nan 8.280 nan 0.000 0.538 49 A N -0.243 122.617 122.820 0.067 0.000 2.024 49 A HA -0.105 4.215 4.320 0.000 0.000 0.220 49 A C 2.275 179.833 177.584 -0.043 0.000 1.164 49 A CA 1.573 53.647 52.037 0.062 0.000 0.643 49 A CB -1.351 17.668 19.000 0.033 0.000 0.806 49 A HN 0.546 nan 8.150 nan 0.000 0.451 50 G N -1.849 106.888 108.800 -0.105 0.000 3.189 50 G HA2 0.330 4.290 3.960 0.000 0.000 0.225 50 G HA3 0.330 4.290 3.960 0.000 0.000 0.225 50 G C 0.780 175.651 174.900 -0.049 0.000 1.159 50 G CA 0.863 45.901 45.100 -0.103 0.000 0.763 50 G HN 0.298 nan 8.290 nan 0.000 0.549 51 V N -0.317 119.508 119.914 -0.148 0.000 3.371 51 V HA 0.066 4.186 4.120 0.000 0.000 0.246 51 V C 2.063 178.042 176.094 -0.192 0.000 1.303 51 V CA 1.090 63.349 62.300 -0.068 0.000 1.156 51 V CB -0.177 31.621 31.823 -0.042 0.000 0.929 51 V HN 0.602 nan 8.190 nan 0.000 0.459 52 H N 0.468 119.241 119.070 -0.495 0.000 2.456 52 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 52 H C 1.842 177.039 175.328 -0.218 0.000 1.079 52 H CA 1.929 57.723 56.048 -0.424 0.000 1.322 52 H CB -0.403 28.976 29.762 -0.639 0.000 1.388 52 H HN 0.316 nan 8.280 nan 0.000 0.538 53 N N 0.264 118.455 118.700 -0.849 0.000 2.244 53 N HA -0.137 4.603 4.740 0.000 0.000 0.183 53 N C 1.090 176.341 175.510 -0.432 0.000 1.016 53 N CA 1.170 53.860 53.050 -0.599 0.000 0.866 53 N CB -0.294 37.753 38.487 -0.735 0.000 0.980 53 N HN 0.462 nan 8.380 nan 0.000 0.430 54 Y N 1.289 121.456 120.300 -0.223 0.000 2.314 54 Y HA 0.094 4.644 4.550 -0.000 0.000 0.293 54 Y C 2.285 178.124 175.900 -0.101 0.000 1.129 54 Y CA 0.378 58.396 58.100 -0.137 0.000 1.201 54 Y CB -0.454 37.938 38.460 -0.112 0.000 0.999 54 Y HN -0.033 nan 8.280 nan 0.000 0.541 55 L N 0.061 121.319 121.223 0.059 0.000 2.083 55 L HA -0.246 4.094 4.340 0.000 0.000 0.209 55 L C 2.490 179.361 176.870 0.001 0.000 1.083 55 L CA 1.709 56.580 54.840 0.051 0.000 0.752 55 L CB -0.497 41.617 42.059 0.090 0.000 0.899 55 L HN 0.141 nan 8.230 nan 0.000 0.433 56 K N 0.650 121.031 120.400 -0.032 0.000 2.057 56 K HA -0.242 4.078 4.320 0.000 0.000 0.206 56 K C 2.071 178.571 176.600 -0.167 0.000 1.050 56 K CA 1.553 57.807 56.287 -0.056 0.000 0.935 56 K CB 0.010 32.485 32.500 -0.042 0.000 0.715 56 K HN 0.257 nan 8.250 nan 0.000 0.439 57 E N 0.497 120.589 120.200 -0.180 0.000 2.110 57 E HA -0.161 4.189 4.350 0.000 0.000 0.193 57 E C 1.478 177.842 176.600 -0.392 0.000 0.988 57 E CA 0.981 57.235 56.400 -0.244 0.000 0.804 57 E CB 0.043 29.669 29.700 -0.124 0.000 0.745 57 E HN 0.364 nan 8.360 nan 0.000 0.458 58 L N -0.168 120.919 121.223 -0.228 0.000 2.611 58 L HA 0.128 4.468 4.340 0.000 0.000 0.229 58 L C -0.240 176.577 176.870 -0.089 0.000 1.137 58 L CA 0.201 54.956 54.840 -0.143 0.000 0.901 58 L CB -0.385 41.676 42.059 0.004 0.000 1.098 58 L HN 0.298 nan 8.230 nan 0.000 0.456 59 H N -2.170 116.924 119.070 0.040 0.000 2.839 59 H HA -0.189 4.367 4.556 0.000 0.000 0.298 59 H C 0.442 175.792 175.328 0.037 0.000 1.224 59 H CA 0.289 56.357 56.048 0.033 0.000 1.144 59 H CB -1.815 27.963 29.762 0.028 0.000 1.372 59 H HN 0.343 nan 8.280 nan 0.000 0.408 60 M N 2.054 121.713 119.600 0.097 0.000 3.396 60 M HA 0.065 4.545 4.480 0.000 0.000 0.255 60 M C 0.650 176.992 176.300 0.070 0.000 1.398 60 M CA 0.484 55.835 55.300 0.085 0.000 1.554 60 M CB 0.228 32.876 32.600 0.081 0.000 1.070 60 M HN 0.330 nan 8.290 nan 0.000 0.587 61 E N -1.025 119.215 120.200 0.067 0.000 2.810 61 E HA 0.165 4.515 4.350 0.000 0.000 0.214 61 E C -0.246 176.367 176.600 0.022 0.000 0.980 61 E CA -0.232 56.195 56.400 0.046 0.000 1.159 61 E CB 0.453 30.187 29.700 0.057 0.000 1.047 61 E HN 0.322 nan 8.360 nan 0.000 0.484 62 Q N 1.590 121.400 119.800 0.018 0.000 2.382 62 Q HA 0.255 4.596 4.340 0.000 0.000 0.229 62 Q C -1.698 174.282 176.000 -0.035 0.000 1.006 62 Q CA -2.314 53.490 55.803 0.002 0.000 0.916 62 Q CB 0.818 29.565 28.738 0.016 0.000 1.235 62 Q HN -0.086 nan 8.270 nan 0.000 0.512 63 P HA -0.045 nan 4.420 nan 0.000 0.218 63 P C 0.410 177.632 177.300 -0.130 0.000 1.149 63 P CA 1.327 64.382 63.100 -0.075 0.000 0.817 63 P CB 0.333 32.011 31.700 -0.037 0.000 0.785 64 G N -1.359 107.400 108.800 -0.068 0.000 3.233 64 G HA2 -0.007 3.953 3.960 0.000 0.000 0.227 64 G HA3 -0.007 3.953 3.960 0.000 0.000 0.227 64 G C -0.113 174.757 174.900 -0.050 0.000 1.175 64 G CA -0.082 45.004 45.100 -0.023 0.000 0.781 64 G HN 0.156 nan 8.290 nan 0.000 0.542 65 D N -0.095 120.215 120.400 -0.150 0.000 2.210 65 D HA 0.531 5.171 4.640 0.000 0.000 0.249 65 D C -0.763 175.396 176.300 -0.235 0.000 1.062 65 D CA 0.125 54.093 54.000 -0.053 0.000 0.891 65 D CB 1.444 42.245 40.800 0.002 0.000 1.186 65 D HN 0.159 nan 8.370 nan 0.000 0.432 66 Y N -0.530 119.808 120.300 0.063 0.000 2.581 66 Y HA 0.465 5.015 4.550 -0.000 0.000 0.345 66 Y C 0.062 176.011 175.900 0.082 0.000 1.036 66 Y CA -0.955 57.184 58.100 0.065 0.000 1.042 66 Y CB 1.669 40.161 38.460 0.052 0.000 1.289 66 Y HN 0.503 nan 8.280 nan 0.000 0.471 67 C N 0.215 119.676 119.300 0.268 0.000 2.994 67 C HA 0.886 5.346 4.460 0.000 0.000 0.304 67 C C -0.952 174.153 174.990 0.191 0.000 1.273 67 C CA -1.173 57.970 59.018 0.209 0.000 1.537 67 C CB 0.862 28.730 27.740 0.214 0.000 2.001 67 C HN 0.740 nan 8.230 nan 0.000 0.471 68 I N 2.826 123.487 120.570 0.151 0.000 2.439 68 I HA 0.538 4.708 4.170 0.000 0.000 0.283 68 I C 0.443 176.643 176.117 0.137 0.000 1.023 68 I CA 0.215 61.593 61.300 0.130 0.000 1.100 68 I CB 1.976 40.028 38.000 0.088 0.000 1.238 68 I HN 1.026 nan 8.210 nan 0.000 0.445 69 T N 0.504 115.169 114.554 0.185 0.000 2.910 69 T HA 0.518 4.868 4.350 0.000 0.000 0.287 69 T C -0.028 174.840 174.700 0.279 0.000 1.050 69 T CA -0.576 61.639 62.100 0.191 0.000 1.011 69 T CB 0.934 69.950 68.868 0.246 0.000 1.195 69 T HN 0.484 nan 8.240 nan 0.000 0.540 70 Y N 0.138 120.479 120.300 0.068 0.000 3.491 70 Y HA -0.260 4.290 4.550 -0.000 0.000 0.215 70 Y C 1.150 177.077 175.900 0.045 0.000 1.219 70 Y CA 0.787 58.918 58.100 0.052 0.000 1.485 70 Y CB -2.724 35.770 38.460 0.056 0.000 1.450 70 Y HN 1.079 nan 8.280 nan 0.000 0.603 71 N N -0.819 117.961 118.700 0.134 0.000 2.708 71 N HA -0.199 4.541 4.740 0.000 0.000 0.251 71 N C 1.036 176.602 175.510 0.093 0.000 1.123 71 N CA 2.168 55.275 53.050 0.095 0.000 0.739 71 N CB -1.021 37.515 38.487 0.083 0.000 1.113 71 N HN 1.352 nan 8.380 nan 0.000 0.561 72 G N -2.992 105.874 108.800 0.109 0.000 2.201 72 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 72 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 72 G C 0.907 175.855 174.900 0.080 0.000 0.994 72 G CA 0.761 45.907 45.100 0.077 0.000 0.644 72 G HN 1.071 nan 8.290 nan 0.000 0.508 73 A N -0.968 121.918 122.820 0.111 0.000 2.066 73 A HA 0.607 4.927 4.320 0.000 0.000 0.218 73 A C 0.924 178.532 177.584 0.040 0.000 1.157 73 A CA 1.672 53.751 52.037 0.070 0.000 0.670 73 A CB 0.081 19.123 19.000 0.069 0.000 0.804 73 A HN 1.190 nan 8.150 nan 0.000 0.453 74 L N -0.267 121.012 121.223 0.093 0.000 2.410 74 L HA 0.559 4.899 4.340 0.000 0.000 0.270 74 L C -1.055 175.879 176.870 0.107 0.000 0.983 74 L CA -0.513 54.373 54.840 0.076 0.000 0.822 74 L CB 2.336 44.456 42.059 0.100 0.000 1.285 74 L HN -0.080 nan 8.230 nan 0.000 0.409 75 V N 4.685 124.646 119.914 0.078 0.000 2.417 75 V HA 0.611 4.731 4.120 0.000 0.000 0.291 75 V C -0.401 175.761 176.094 0.114 0.000 1.024 75 V CA -0.532 61.827 62.300 0.100 0.000 0.861 75 V CB 1.562 33.424 31.823 0.065 0.000 0.985 75 V HN 0.812 nan 8.190 nan 0.000 0.436 76 Q N 2.823 122.715 119.800 0.153 0.000 2.451 76 Q HA 0.543 4.883 4.340 0.000 0.000 0.281 76 Q C -1.065 175.011 176.000 0.126 0.000 1.099 76 Q CA -1.179 54.680 55.803 0.093 0.000 0.806 76 Q CB 2.545 31.284 28.738 0.003 0.000 1.419 76 Q HN 0.424 nan 8.270 nan 0.000 0.427 77 K N 0.794 121.188 120.400 -0.010 0.000 2.322 77 K HA 0.242 4.562 4.320 0.000 0.000 0.283 77 K C 0.346 176.912 176.600 -0.057 0.000 1.042 77 K CA 0.064 56.262 56.287 -0.148 0.000 0.958 77 K CB 1.292 33.686 32.500 -0.178 0.000 0.984 77 K HN 0.820 nan 8.250 nan 0.000 0.473 78 A N 2.962 125.753 122.820 -0.047 0.000 2.014 78 A HA -0.081 4.239 4.320 0.000 0.000 0.218 78 A C 2.028 179.652 177.584 0.067 0.000 1.163 78 A CA 1.698 53.778 52.037 0.072 0.000 0.652 78 A CB -0.275 18.776 19.000 0.084 0.000 0.808 78 A HN 0.755 nan 8.150 nan 0.000 0.449 79 A N 0.746 123.565 122.820 -0.002 0.000 1.902 79 A HA -0.123 4.197 4.320 0.000 0.000 0.217 79 A C 1.551 179.152 177.584 0.028 0.000 1.181 79 A CA 2.021 54.064 52.037 0.010 0.000 0.623 79 A CB -0.263 18.721 19.000 -0.027 0.000 0.818 79 A HN 0.630 nan 8.150 nan 0.000 0.443 80 D N -4.774 115.628 120.400 0.004 0.000 2.525 80 D HA 0.283 4.923 4.640 0.000 0.000 0.231 80 D C 0.981 177.247 176.300 -0.056 0.000 1.216 80 D CA 0.886 54.882 54.000 -0.006 0.000 0.813 80 D CB -0.593 40.188 40.800 -0.030 0.000 1.108 80 D HN 0.910 nan 8.370 nan 0.000 0.524 81 G N 0.978 109.713 108.800 -0.108 0.000 2.162 81 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 81 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 81 G C 0.402 175.093 174.900 -0.349 0.000 0.976 81 G CA 0.502 45.339 45.100 -0.439 0.000 0.655 81 G HN 0.906 nan 8.290 nan 0.000 0.533 82 S N -0.115 115.480 115.700 -0.174 0.000 2.576 82 S HA 0.563 5.033 4.470 0.000 0.000 0.276 82 S C 0.419 174.961 174.600 -0.097 0.000 1.339 82 S CA 0.491 58.616 58.200 -0.125 0.000 1.039 82 S CB 1.502 64.654 63.200 -0.079 0.000 0.902 82 S HN 0.556 nan 8.310 nan 0.000 0.516 83 T N 2.532 117.040 114.554 -0.076 0.000 2.851 83 T HA 0.277 4.627 4.350 0.000 0.000 0.298 83 T C 1.127 175.826 174.700 -0.002 0.000 0.977 83 T CA -0.636 61.440 62.100 -0.040 0.000 1.126 83 T CB 1.106 69.944 68.868 -0.049 0.000 0.916 83 T HN 0.539 nan 8.240 nan 0.000 0.529 84 V N 1.648 121.583 119.914 0.035 0.000 2.922 84 V HA 0.463 4.583 4.120 0.000 0.000 0.242 84 V C 0.806 176.922 176.094 0.037 0.000 1.094 84 V CA 0.679 63.017 62.300 0.063 0.000 1.106 84 V CB 0.158 32.071 31.823 0.150 0.000 0.799 84 V HN 1.005 nan 8.190 nan 0.000 0.474 85 A N 0.068 122.904 122.820 0.026 0.000 2.517 85 A HA 0.758 5.078 4.320 0.000 0.000 0.297 85 A C -1.067 176.518 177.584 0.002 0.000 1.050 85 A CA -0.374 51.669 52.037 0.011 0.000 0.694 85 A CB 1.841 20.846 19.000 0.008 0.000 1.277 85 A HN 0.194 nan 8.150 nan 0.000 0.400 86 Q N 0.739 120.533 119.800 -0.009 0.000 2.345 86 Q HA 0.713 5.053 4.340 0.000 0.000 0.275 86 Q C -1.689 174.305 176.000 -0.010 0.000 1.063 86 Q CA -0.407 55.384 55.803 -0.021 0.000 0.819 86 Q CB 2.304 31.016 28.738 -0.043 0.000 1.356 86 Q HN 0.635 nan 8.270 nan 0.000 0.418 87 T N 2.033 116.584 114.554 -0.004 0.000 2.965 87 T HA 0.664 5.014 4.350 0.000 0.000 0.306 87 T C -1.092 173.624 174.700 0.028 0.000 0.991 87 T CA -0.389 61.719 62.100 0.014 0.000 1.001 87 T CB 1.247 70.129 68.868 0.023 0.000 0.984 87 T HN 0.655 nan 8.240 nan 0.000 0.446 88 A N 3.445 126.288 122.820 0.038 0.000 2.282 88 A HA 0.876 5.196 4.320 0.000 0.000 0.319 88 A C 0.111 177.773 177.584 0.129 0.000 1.121 88 A CA -0.739 51.342 52.037 0.073 0.000 0.836 88 A CB 0.506 19.539 19.000 0.055 0.000 1.146 88 A HN 0.841 nan 8.150 nan 0.000 0.494 89 L N 1.302 122.636 121.223 0.185 0.000 2.473 89 L HA 0.214 4.554 4.340 0.000 0.000 0.268 89 L C 1.307 178.327 176.870 0.251 0.000 1.215 89 L CA -0.146 54.822 54.840 0.213 0.000 0.823 89 L CB 0.680 42.862 42.059 0.204 0.000 1.099 89 L HN 0.939 nan 8.230 nan 0.000 0.483 90 S N 0.319 116.148 115.700 0.215 0.000 2.681 90 S HA 0.074 4.544 4.470 0.000 0.000 0.270 90 S C 0.773 175.546 174.600 0.288 0.000 1.209 90 S CA -0.452 57.894 58.200 0.244 0.000 0.988 90 S CB 0.470 63.777 63.200 0.179 0.000 1.006 90 S HN 0.568 nan 8.310 nan 0.000 0.558 91 Y N 0.956 121.399 120.300 0.239 0.000 2.165 91 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 91 Y C 1.699 177.671 175.900 0.120 0.000 1.155 91 Y CA 2.373 60.600 58.100 0.212 0.000 1.164 91 Y CB -0.623 37.969 38.460 0.221 0.000 0.978 91 Y HN 0.693 nan 8.280 nan 0.000 0.513 92 D N 0.116 120.555 120.400 0.065 0.000 2.144 92 D HA -0.170 4.470 4.640 0.000 0.000 0.199 92 D C 1.742 178.015 176.300 -0.045 0.000 0.984 92 D CA 1.525 55.505 54.000 -0.032 0.000 0.834 92 D CB -0.357 40.486 40.800 0.072 0.000 0.955 92 D HN 0.449 nan 8.370 nan 0.000 0.465 93 D N -0.314 120.099 120.400 0.023 0.000 2.104 93 D HA -0.186 4.454 4.640 0.000 0.000 0.194 93 D C 1.951 178.181 176.300 -0.118 0.000 0.994 93 D CA 0.714 54.745 54.000 0.052 0.000 0.830 93 D CB -0.568 40.319 40.800 0.146 0.000 0.959 93 D HN 0.296 nan 8.370 nan 0.000 0.452 94 Y N 2.238 122.304 120.300 -0.390 0.000 2.081 94 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 94 Y C 2.177 177.818 175.900 -0.433 0.000 1.163 94 Y CA 1.848 59.599 58.100 -0.580 0.000 1.135 94 Y CB -0.055 37.575 38.460 -1.382 0.000 0.970 94 Y HN -0.190 nan 8.280 nan 0.000 0.498 95 R N -0.257 119.839 120.500 -0.675 0.000 2.096 95 R HA -0.191 4.149 4.340 0.000 0.000 0.235 95 R C 2.270 178.291 176.300 -0.465 0.000 1.127 95 R CA 1.556 57.268 56.100 -0.648 0.000 0.968 95 R CB -1.685 28.338 30.300 -0.463 0.000 0.861 95 R HN 0.523 nan 8.270 nan 0.000 0.440 96 F N 1.615 121.329 119.950 -0.393 0.000 2.095 96 F HA -0.185 4.342 4.527 0.000 0.000 0.298 96 F C 2.073 177.644 175.800 -0.381 0.000 1.104 96 F CA 1.505 59.330 58.000 -0.293 0.000 1.232 96 F CB -0.313 38.599 39.000 -0.147 0.000 0.987 96 F HN -0.117 nan 8.300 nan 0.000 0.475 97 L N -0.061 120.889 121.223 -0.454 0.000 2.109 97 L HA -0.149 4.191 4.340 0.000 0.000 0.207 97 L C 2.590 178.823 176.870 -1.060 0.000 1.086 97 L CA 1.365 55.844 54.840 -0.601 0.000 0.760 97 L CB -0.894 41.003 42.059 -0.270 0.000 0.910 97 L HN 0.188 nan 8.230 nan 0.000 0.437 98 E N 1.248 120.695 120.200 -1.256 0.000 2.058 98 E HA -0.295 4.055 4.350 0.000 0.000 0.194 98 E C 2.109 178.149 176.600 -0.933 0.000 0.997 98 E CA 1.605 57.106 56.400 -1.498 0.000 0.801 98 E CB 0.032 29.056 29.700 -1.126 0.000 0.746 98 E HN 0.375 nan 8.360 nan 0.000 0.450 99 K N 0.194 120.167 120.400 -0.712 0.000 2.097 99 K HA -0.149 4.171 4.320 0.000 0.000 0.205 99 K C 2.419 178.701 176.600 -0.529 0.000 1.050 99 K CA 0.989 56.965 56.287 -0.519 0.000 0.938 99 K CB -0.179 32.066 32.500 -0.425 0.000 0.718 99 K HN 0.104 nan 8.250 nan 0.000 0.442 100 L N 0.696 121.503 121.223 -0.694 0.000 2.093 100 L HA -0.088 4.252 4.340 0.000 0.000 0.208 100 L C 2.188 178.808 176.870 -0.416 0.000 1.085 100 L CA 1.634 56.133 54.840 -0.569 0.000 0.755 100 L CB -0.666 40.989 42.059 -0.674 0.000 0.904 100 L HN 0.084 nan 8.230 nan 0.000 0.435 101 S N -0.696 114.694 115.700 -0.517 0.000 2.382 101 S HA -0.176 4.294 4.470 0.000 0.000 0.228 101 S C 2.140 176.591 174.600 -0.248 0.000 1.027 101 S CA 1.228 59.220 58.200 -0.346 0.000 0.991 101 S CB -0.192 62.751 63.200 -0.429 0.000 0.823 101 S HN 0.523 nan 8.310 nan 0.000 0.469 102 R N 0.608 120.934 120.500 -0.290 0.000 2.081 102 R HA -0.090 4.250 4.340 0.000 0.000 0.235 102 R C 2.476 178.678 176.300 -0.163 0.000 1.131 102 R CA 1.594 57.572 56.100 -0.205 0.000 0.960 102 R CB -0.344 29.837 30.300 -0.198 0.000 0.856 102 R HN 0.641 nan 8.270 nan 0.000 0.436 103 E N 1.129 121.215 120.200 -0.190 0.000 2.110 103 E HA -0.141 4.209 4.350 0.000 0.000 0.193 103 E C 1.660 178.193 176.600 -0.111 0.000 0.988 103 E CA 1.609 57.922 56.400 -0.146 0.000 0.804 103 E CB 0.167 29.761 29.700 -0.176 0.000 0.745 103 E HN 0.298 nan 8.360 nan 0.000 0.458 104 V N -2.882 116.962 119.914 -0.117 0.000 3.649 104 V HA 0.407 4.527 4.120 0.000 0.000 0.275 104 V C 1.194 177.257 176.094 -0.052 0.000 1.281 104 V CA 0.453 62.709 62.300 -0.074 0.000 1.143 104 V CB -0.047 31.736 31.823 -0.067 0.000 0.892 104 V HN 0.345 nan 8.190 nan 0.000 0.441 105 G N 0.174 108.935 108.800 -0.064 0.000 2.204 105 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 105 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 105 G C 0.019 174.912 174.900 -0.011 0.000 1.062 105 G CA 0.428 45.503 45.100 -0.042 0.000 0.798 105 G HN 1.126 nan 8.290 nan 0.000 0.496 106 S N -1.200 114.492 115.700 -0.015 0.000 2.566 106 S HA 0.711 5.181 4.470 0.000 0.000 0.298 106 S C 0.352 174.982 174.600 0.050 0.000 1.083 106 S CA -0.515 57.723 58.200 0.064 0.000 0.978 106 S CB 0.975 64.223 63.200 0.081 0.000 1.073 106 S HN 0.436 nan 8.310 nan 0.000 0.491 107 H N 1.066 120.200 119.070 0.107 0.000 2.745 107 H HA 0.510 5.066 4.556 0.000 0.000 0.373 107 H C -0.743 174.696 175.328 0.184 0.000 1.226 107 H CA 0.781 56.915 56.048 0.144 0.000 1.435 107 H CB 0.405 30.261 29.762 0.157 0.000 1.461 107 H HN 0.487 nan 8.280 nan 0.000 0.616 108 F N 1.322 121.332 119.950 0.099 0.000 2.628 108 F HA 0.346 4.873 4.527 0.000 0.000 0.309 108 F C -1.456 174.406 175.800 0.103 0.000 1.108 108 F CA -0.592 57.409 58.000 0.000 0.000 0.971 108 F CB 1.247 40.230 39.000 -0.029 0.000 1.279 108 F HN 0.828 nan 8.300 nan 0.000 0.441 109 H N 2.632 121.448 119.070 -0.424 0.000 3.008 109 H HA 0.925 5.481 4.556 0.000 0.000 0.354 109 H C -1.997 173.067 175.328 -0.440 0.000 1.252 109 H CA -1.207 54.699 56.048 -0.237 0.000 1.117 109 H CB 1.132 30.884 29.762 -0.016 0.000 1.857 109 H HN 0.811 nan 8.280 nan 0.000 0.547 110 A N 1.217 124.124 122.820 0.146 0.000 2.414 110 A HA 0.693 5.013 4.320 0.000 0.000 0.306 110 A C -1.803 175.970 177.584 0.315 0.000 1.054 110 A CA -0.760 51.405 52.037 0.213 0.000 0.724 110 A CB 1.153 20.394 19.000 0.401 0.000 1.267 110 A HN 0.456 nan 8.150 nan 0.000 0.418 111 L N 2.238 123.638 121.223 0.294 0.000 2.365 111 L HA 0.543 4.883 4.340 0.000 0.000 0.273 111 L C -0.107 176.904 176.870 0.235 0.000 1.000 111 L CA -0.378 54.623 54.840 0.268 0.000 0.819 111 L CB 2.016 44.235 42.059 0.268 0.000 1.284 111 L HN 0.907 nan 8.230 nan 0.000 0.418 112 D N 0.828 121.339 120.400 0.185 0.000 2.589 112 D HA 0.249 4.889 4.640 0.000 0.000 0.268 112 D C 1.006 177.313 176.300 0.011 0.000 1.182 112 D CA -0.625 53.382 54.000 0.012 0.000 1.087 112 D CB 0.538 41.316 40.800 -0.036 0.000 1.186 112 D HN 0.240 nan 8.370 nan 0.000 0.620 113 R N -1.318 119.143 120.500 -0.067 0.000 2.193 113 R HA -0.028 4.312 4.340 0.000 0.000 0.229 113 R C 1.491 177.861 176.300 0.118 0.000 1.110 113 R CA 2.368 58.461 56.100 -0.011 0.000 0.988 113 R CB -0.711 29.550 30.300 -0.065 0.000 0.871 113 R HN 0.688 nan 8.270 nan 0.000 0.458 114 T N -6.132 108.462 114.554 0.066 0.000 2.986 114 T HA 0.295 4.645 4.350 0.000 0.000 0.264 114 T C 0.059 174.749 174.700 -0.017 0.000 0.964 114 T CA -0.176 61.950 62.100 0.043 0.000 0.895 114 T CB 0.489 69.361 68.868 0.006 0.000 1.163 114 T HN -0.013 nan 8.240 nan 0.000 0.517 115 T N 2.198 116.711 114.554 -0.070 0.000 2.909 115 T HA 0.672 5.022 4.350 0.000 0.000 0.299 115 T C -1.830 172.658 174.700 -0.354 0.000 1.073 115 T CA -0.668 61.255 62.100 -0.295 0.000 0.999 115 T CB 2.396 70.946 68.868 -0.529 0.000 1.098 115 T HN 0.242 nan 8.240 nan 0.000 0.477 116 L N 3.165 124.144 121.223 -0.407 0.000 2.296 116 L HA 0.673 5.013 4.340 0.000 0.000 0.286 116 L C -1.801 174.853 176.870 -0.360 0.000 1.023 116 L CA -0.393 54.265 54.840 -0.303 0.000 0.812 116 L CB 0.295 42.197 42.059 -0.262 0.000 1.223 116 L HN 0.625 nan 8.230 nan 0.000 0.421 117 Y N 2.726 123.025 120.300 -0.003 0.000 2.446 117 Y HA 0.712 5.262 4.550 0.000 0.000 0.345 117 Y C 0.365 176.325 175.900 0.101 0.000 0.984 117 Y CA -0.685 57.439 58.100 0.039 0.000 1.058 117 Y CB 2.317 40.800 38.460 0.039 0.000 1.220 117 Y HN 0.607 nan 8.280 nan 0.000 0.455 118 T N 0.388 115.091 114.554 0.248 0.000 2.903 118 T HA 0.676 5.026 4.350 0.000 0.000 0.299 118 T C 0.029 174.750 174.700 0.034 0.000 1.093 118 T CA -0.198 62.050 62.100 0.246 0.000 1.002 118 T CB 1.344 70.396 68.868 0.307 0.000 1.127 118 T HN 0.751 nan 8.240 nan 0.000 0.488 119 A N 3.074 125.935 122.820 0.068 0.000 2.348 119 A HA 0.362 4.682 4.320 0.000 0.000 0.224 119 A C 0.560 178.271 177.584 0.212 0.000 1.227 119 A CA -0.235 51.743 52.037 -0.099 0.000 0.885 119 A CB -0.524 18.478 19.000 0.004 0.000 0.933 119 A HN 0.830 nan 8.150 nan 0.000 0.506 120 N N 0.173 119.068 118.700 0.324 0.000 2.442 120 N HA 0.231 4.971 4.740 0.000 0.000 0.265 120 N C 0.840 176.629 175.510 0.465 0.000 1.138 120 N CA -0.356 52.906 53.050 0.352 0.000 0.956 120 N CB 0.793 39.503 38.487 0.371 0.000 1.067 120 N HN 0.250 nan 8.380 nan 0.000 0.474 121 R N 0.950 121.666 120.500 0.360 0.000 2.115 121 R HA -0.070 4.270 4.340 0.000 0.000 0.226 121 R C -0.121 176.261 176.300 0.135 0.000 1.100 121 R CA 0.798 57.003 56.100 0.175 0.000 0.980 121 R CB -0.085 30.257 30.300 0.069 0.000 0.875 121 R HN 0.690 nan 8.270 nan 0.000 0.445 122 D N 1.596 122.108 120.400 0.186 0.000 2.468 122 D HA 0.067 4.707 4.640 0.000 0.000 0.218 122 D C -0.126 176.335 176.300 0.267 0.000 1.155 122 D CA -0.053 54.062 54.000 0.192 0.000 0.924 122 D CB 0.360 41.283 40.800 0.205 0.000 1.029 122 D HN 0.055 nan 8.370 nan 0.000 0.515 123 I N 1.270 121.956 120.570 0.193 0.000 2.556 123 I HA -0.069 4.101 4.170 0.000 0.000 0.284 123 I C 1.317 177.483 176.117 0.082 0.000 1.114 123 I CA -0.152 61.268 61.300 0.200 0.000 1.418 123 I CB 0.941 39.041 38.000 0.168 0.000 1.394 123 I HN 0.301 nan 8.210 nan 0.000 0.552 124 S N 4.883 120.594 115.700 0.017 0.000 2.572 124 S HA -0.055 4.415 4.470 0.000 0.000 0.279 124 S C 1.041 175.611 174.600 -0.050 0.000 1.341 124 S CA -0.130 57.953 58.200 -0.195 0.000 1.043 124 S CB 0.364 63.485 63.200 -0.132 0.000 0.887 124 S HN 0.532 nan 8.310 nan 0.000 0.516 125 Y N 4.874 125.049 120.300 -0.209 0.000 2.181 125 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 125 Y C 1.126 176.846 175.900 -0.301 0.000 1.179 125 Y CA 2.064 59.976 58.100 -0.313 0.000 1.179 125 Y CB -0.543 37.594 38.460 -0.539 0.000 0.973 125 Y HN 0.869 nan 8.280 nan 0.000 0.519 126 Y N -0.863 119.369 120.300 -0.113 0.000 2.561 126 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 126 Y C 2.455 178.492 175.900 0.228 0.000 1.141 126 Y CA 1.237 59.315 58.100 -0.037 0.000 1.303 126 Y CB -0.609 37.924 38.460 0.121 0.000 1.015 126 Y HN 0.059 nan 8.280 nan 0.000 0.547 127 T N -0.970 113.759 114.554 0.292 0.000 2.851 127 T HA -0.106 4.244 4.350 0.000 0.000 0.262 127 T C 2.168 176.939 174.700 0.118 0.000 1.043 127 T CA 1.244 63.552 62.100 0.347 0.000 1.140 127 T CB -0.539 68.560 68.868 0.385 0.000 0.872 127 T HN 0.076 nan 8.240 nan 0.000 0.446 128 V N 1.684 121.594 119.914 -0.007 0.000 2.332 128 V HA -0.226 3.894 4.120 0.000 0.000 0.248 128 V C 2.434 178.472 176.094 -0.093 0.000 1.055 128 V CA 1.754 64.008 62.300 -0.077 0.000 1.038 128 V CB -0.732 31.000 31.823 -0.151 0.000 0.651 128 V HN 0.620 nan 8.190 nan 0.000 0.450 129 H N 0.336 119.198 119.070 -0.345 0.000 2.319 129 H HA -0.219 4.337 4.556 0.000 0.000 0.299 129 H C 2.401 177.758 175.328 0.049 0.000 1.092 129 H CA 2.358 58.270 56.048 -0.226 0.000 1.302 129 H CB 0.137 29.669 29.762 -0.384 0.000 1.373 129 H HN 0.524 nan 8.280 nan 0.000 0.497 130 E N 0.370 120.764 120.200 0.324 0.000 2.077 130 E HA -0.137 4.213 4.350 0.000 0.000 0.193 130 E C 2.645 179.257 176.600 0.020 0.000 0.989 130 E CA 1.577 58.120 56.400 0.239 0.000 0.800 130 E CB -0.494 29.302 29.700 0.161 0.000 0.746 130 E HN 0.279 nan 8.360 nan 0.000 0.452 131 S N -1.424 114.273 115.700 -0.004 0.000 2.368 131 S HA -0.132 4.338 4.470 0.000 0.000 0.225 131 S C 1.772 176.363 174.600 -0.015 0.000 1.030 131 S CA 1.192 59.374 58.200 -0.031 0.000 0.999 131 S CB -0.557 62.636 63.200 -0.011 0.000 0.844 131 S HN 0.436 nan 8.310 nan 0.000 0.459 132 F N 1.638 121.501 119.950 -0.144 0.000 2.098 132 F HA 0.054 4.581 4.527 0.000 0.000 0.294 132 F C 2.159 177.841 175.800 -0.197 0.000 1.107 132 F CA 1.410 59.316 58.000 -0.157 0.000 1.234 132 F CB -0.514 38.385 39.000 -0.169 0.000 1.002 132 F HN 0.048 nan 8.300 nan 0.000 0.472 133 V N -0.099 119.694 119.914 -0.201 0.000 2.453 133 V HA -0.113 4.007 4.120 0.000 0.000 0.247 133 V C 2.209 178.129 176.094 -0.290 0.000 1.048 133 V CA 1.574 63.654 62.300 -0.367 0.000 1.049 133 V CB -1.160 30.327 31.823 -0.560 0.000 0.672 133 V HN 0.412 nan 8.190 nan 0.000 0.457 134 A N -0.441 122.270 122.820 -0.182 0.000 2.379 134 A HA 0.233 4.553 4.320 0.000 0.000 0.236 134 A C 1.209 178.704 177.584 -0.148 0.000 1.272 134 A CA 0.769 52.726 52.037 -0.134 0.000 0.886 134 A CB -0.703 18.245 19.000 -0.086 0.000 0.962 134 A HN 0.846 nan 8.150 nan 0.000 0.504 135 T N -1.619 112.820 114.554 -0.191 0.000 3.720 135 T HA -0.236 4.114 4.350 0.000 0.000 0.381 135 T C -0.115 174.523 174.700 -0.104 0.000 0.763 135 T CA 1.155 63.149 62.100 -0.176 0.000 1.957 135 T CB -2.502 66.257 68.868 -0.183 0.000 1.767 135 T HN 0.955 nan 8.240 nan 0.000 0.743 136 I N 0.583 121.094 120.570 -0.097 0.000 2.406 136 I HA 0.548 4.718 4.170 0.000 0.000 0.290 136 I C -2.379 173.684 176.117 -0.090 0.000 0.999 136 I CA -3.131 58.119 61.300 -0.083 0.000 1.124 136 I CB 2.082 40.028 38.000 -0.090 0.000 1.289 136 I HN -0.048 nan 8.210 nan 0.000 0.441 137 P HA 0.082 nan 4.420 nan 0.000 0.268 137 P C -1.182 176.039 177.300 -0.132 0.000 1.205 137 P CA -0.198 62.846 63.100 -0.092 0.000 0.771 137 P CB 0.522 32.169 31.700 -0.089 0.000 0.858 138 L N 4.947 126.116 121.223 -0.091 0.000 2.295 138 L HA 0.501 4.841 4.340 0.000 0.000 0.285 138 L C -1.068 175.770 176.870 -0.054 0.000 1.035 138 L CA -0.336 54.453 54.840 -0.084 0.000 0.806 138 L CB 1.472 43.522 42.059 -0.016 0.000 1.214 138 L HN 0.065 nan 8.230 nan 0.000 0.426 139 V N 5.602 125.470 119.914 -0.077 0.000 2.588 139 V HA 0.366 4.486 4.120 0.000 0.000 0.304 139 V C -0.615 175.577 176.094 0.163 0.000 1.042 139 V CA -0.611 61.708 62.300 0.032 0.000 0.877 139 V CB 1.547 33.345 31.823 -0.041 0.000 0.996 139 V HN 0.646 nan 8.190 nan 0.000 0.425 140 F N 5.230 125.246 119.950 0.110 0.000 2.410 140 F HA 0.664 5.191 4.527 0.000 0.000 0.348 140 F C -0.090 175.812 175.800 0.168 0.000 1.106 140 F CA -0.109 57.978 58.000 0.144 0.000 1.163 140 F CB 0.832 39.897 39.000 0.108 0.000 1.129 140 F HN 0.625 nan 8.300 nan 0.000 0.516 141 C N 6.380 125.258 119.300 -0.703 0.000 2.891 141 C HA 0.451 4.911 4.460 0.000 0.000 0.342 141 C C -0.929 173.734 174.990 -0.546 0.000 1.126 141 C CA -0.678 58.086 59.018 -0.424 0.000 1.322 141 C CB 0.719 28.429 27.740 -0.050 0.000 1.763 141 C HN 0.920 nan 8.230 nan 0.000 0.491 142 E N 2.496 122.512 120.200 -0.308 0.000 2.415 142 E HA 0.371 4.721 4.350 0.000 0.000 0.262 142 E C 0.999 177.601 176.600 0.004 0.000 1.038 142 E CA 0.710 57.043 56.400 -0.113 0.000 0.921 142 E CB 0.709 30.436 29.700 0.046 0.000 0.950 142 E HN 0.743 nan 8.360 nan 0.000 0.438 143 A N 3.620 126.479 122.820 0.064 0.000 1.917 143 A HA -0.251 4.069 4.320 0.000 0.000 0.219 143 A C 1.689 179.390 177.584 0.194 0.000 1.182 143 A CA 1.872 54.014 52.037 0.177 0.000 0.633 143 A CB -0.554 18.475 19.000 0.048 0.000 0.819 143 A HN 0.719 nan 8.150 nan 0.000 0.448 144 E N 0.149 120.421 120.200 0.120 0.000 2.482 144 E HA -0.076 4.274 4.350 0.000 0.000 0.196 144 E C 1.037 177.714 176.600 0.128 0.000 1.047 144 E CA 0.894 57.374 56.400 0.133 0.000 0.869 144 E CB -0.187 29.565 29.700 0.087 0.000 0.836 144 E HN 0.665 nan 8.360 nan 0.000 0.520 145 K N -0.010 120.451 120.400 0.102 0.000 2.353 145 K HA 0.218 4.538 4.320 0.000 0.000 0.195 145 K C 0.595 177.229 176.600 0.055 0.000 1.031 145 K CA -0.344 55.986 56.287 0.072 0.000 1.079 145 K CB 0.357 32.892 32.500 0.060 0.000 0.857 145 K HN 0.081 nan 8.250 nan 0.000 0.535 146 M N 2.055 121.705 119.600 0.084 0.000 2.249 146 M HA -0.022 4.458 4.480 0.000 0.000 0.340 146 M C 0.244 176.559 176.300 0.024 0.000 1.166 146 M CA 0.263 55.572 55.300 0.015 0.000 1.115 146 M CB -0.013 32.595 32.600 0.013 0.000 1.606 146 M HN 0.031 nan 8.290 nan 0.000 0.448 147 D N 4.888 125.239 120.400 -0.082 0.000 2.390 147 D HA 0.133 4.773 4.640 0.000 0.000 0.249 147 D C -1.851 174.372 176.300 -0.129 0.000 1.144 147 D CA -1.621 52.315 54.000 -0.108 0.000 0.880 147 D CB 1.170 41.896 40.800 -0.124 0.000 1.182 147 D HN 0.243 nan 8.370 nan 0.000 0.451 148 P HA 0.023 nan 4.420 nan 0.000 0.233 148 P C 0.421 177.617 177.300 -0.172 0.000 1.167 148 P CA 0.423 63.218 63.100 -0.508 0.000 0.770 148 P CB 0.305 31.507 31.700 -0.831 0.000 0.837 149 N N -1.333 117.281 118.700 -0.143 0.000 2.336 149 N HA 0.023 4.763 4.740 0.000 0.000 0.189 149 N C 0.123 175.542 175.510 -0.153 0.000 1.113 149 N CA 0.455 53.442 53.050 -0.106 0.000 0.858 149 N CB -0.417 38.013 38.487 -0.094 0.000 0.970 149 N HN 0.093 nan 8.380 nan 0.000 0.471 150 T N 2.079 116.479 114.554 -0.256 0.000 2.934 150 T HA -0.020 4.330 4.350 0.000 0.000 0.306 150 T C 0.567 174.935 174.700 -0.552 0.000 1.042 150 T CA 0.297 62.086 62.100 -0.518 0.000 1.145 150 T CB 0.761 69.044 68.868 -0.975 0.000 0.982 150 T HN 0.014 nan 8.240 nan 0.000 0.544 151 Q N 2.613 122.157 119.800 -0.427 0.000 2.406 151 Q HA 0.197 4.537 4.340 0.000 0.000 0.242 151 Q C -0.713 175.101 176.000 -0.309 0.000 1.036 151 Q CA -0.123 55.520 55.803 -0.267 0.000 0.904 151 Q CB 0.392 29.034 28.738 -0.161 0.000 1.244 151 Q HN 0.573 nan 8.270 nan 0.000 0.478 152 F N 3.367 123.308 119.950 -0.016 0.000 2.651 152 F HA 0.051 4.578 4.527 0.000 0.000 0.347 152 F C 1.425 177.224 175.800 -0.000 0.000 1.284 152 F CA -0.039 57.963 58.000 0.003 0.000 1.175 152 F CB -0.129 38.901 39.000 0.051 0.000 1.542 152 F HN 0.446 nan 8.300 nan 0.000 0.661 153 L N 1.749 122.997 121.223 0.042 0.000 2.141 153 L HA -0.098 4.242 4.340 0.000 0.000 0.209 153 L C 0.977 177.905 176.870 0.097 0.000 1.094 153 L CA 1.192 56.001 54.840 -0.052 0.000 0.763 153 L CB -0.397 41.386 42.059 -0.460 0.000 0.908 153 L HN 0.450 nan 8.230 nan 0.000 0.437 154 K N -0.904 119.609 120.400 0.188 0.000 2.579 154 K HA 0.615 4.935 4.320 0.000 0.000 0.284 154 K C -1.145 175.555 176.600 0.166 0.000 0.990 154 K CA -0.958 55.438 56.287 0.181 0.000 0.880 154 K CB 2.301 34.916 32.500 0.192 0.000 1.488 154 K HN -0.202 nan 8.250 nan 0.000 0.425 155 V N -1.869 118.090 119.914 0.075 0.000 3.102 155 V HA 0.749 4.869 4.120 0.000 0.000 0.312 155 V C -0.881 175.131 176.094 -0.138 0.000 1.135 155 V CA -1.087 61.168 62.300 -0.075 0.000 1.022 155 V CB 1.813 33.557 31.823 -0.131 0.000 1.056 155 V HN 0.932 nan 8.190 nan 0.000 0.436 156 M N 2.594 121.984 119.600 -0.349 0.000 2.446 156 M HA 0.589 5.069 4.480 0.000 0.000 0.294 156 M C -1.002 175.126 176.300 -0.286 0.000 1.158 156 M CA -0.404 54.741 55.300 -0.259 0.000 0.899 156 M CB 2.659 35.094 32.600 -0.275 0.000 1.687 156 M HN 0.612 nan 8.290 nan 0.000 0.455 157 M N 5.123 124.699 119.600 -0.040 0.000 2.144 157 M HA 0.556 5.036 4.480 0.000 0.000 0.356 157 M C -0.793 175.518 176.300 0.018 0.000 1.217 157 M CA -0.702 54.639 55.300 0.068 0.000 1.087 157 M CB 0.969 33.641 32.600 0.119 0.000 1.609 157 M HN 0.507 nan 8.290 nan 0.000 0.467 158 I N 0.281 120.876 120.570 0.041 0.000 2.619 158 I HA 0.756 4.926 4.170 0.000 0.000 0.292 158 I C -1.440 174.789 176.117 0.187 0.000 1.100 158 I CA -0.346 61.034 61.300 0.133 0.000 1.043 158 I CB 2.116 40.218 38.000 0.170 0.000 1.239 158 I HN 0.640 nan 8.210 nan 0.000 0.420 159 D N 2.742 123.211 120.400 0.115 0.000 2.804 159 D HA 0.158 4.798 4.640 0.000 0.000 0.309 159 D C -1.082 175.240 176.300 0.038 0.000 1.311 159 D CA -0.356 53.753 54.000 0.182 0.000 0.765 159 D CB 1.595 42.519 40.800 0.207 0.000 1.293 159 D HN 0.679 nan 8.370 nan 0.000 0.434 160 E N 0.944 121.272 120.200 0.213 0.000 2.534 160 E HA 0.010 4.360 4.350 0.000 0.000 0.264 160 E C -1.580 175.050 176.600 0.049 0.000 0.981 160 E CA -0.810 55.691 56.400 0.168 0.000 0.948 160 E CB 0.661 30.455 29.700 0.156 0.000 0.934 160 E HN 0.105 nan 8.360 nan 0.000 0.459 161 P HA -0.238 nan 4.420 nan 0.000 0.215 161 P C 0.968 178.272 177.300 0.008 0.000 1.153 161 P CA 1.719 64.814 63.100 -0.009 0.000 0.853 161 P CB 0.162 31.859 31.700 -0.006 0.000 0.788 162 A N -0.939 121.896 122.820 0.024 0.000 1.930 162 A HA -0.150 4.170 4.320 0.000 0.000 0.217 162 A C 2.187 179.788 177.584 0.029 0.000 1.175 162 A CA 1.265 53.315 52.037 0.022 0.000 0.627 162 A CB -1.517 17.497 19.000 0.022 0.000 0.815 162 A HN 0.119 nan 8.150 nan 0.000 0.443 163 I N -0.946 119.652 120.570 0.046 0.000 2.252 163 I HA -0.200 3.970 4.170 0.000 0.000 0.245 163 I C 2.409 178.556 176.117 0.051 0.000 1.102 163 I CA 1.005 62.340 61.300 0.058 0.000 1.385 163 I CB -0.261 37.795 38.000 0.094 0.000 1.064 163 I HN 0.368 nan 8.210 nan 0.000 0.414 164 L N 0.930 122.181 121.223 0.046 0.000 2.046 164 L HA -0.224 4.116 4.340 0.000 0.000 0.208 164 L C 1.943 178.825 176.870 0.019 0.000 1.077 164 L CA 2.020 56.881 54.840 0.035 0.000 0.747 164 L CB -0.765 41.305 42.059 0.018 0.000 0.896 164 L HN 0.163 nan 8.230 nan 0.000 0.432 165 D N -0.862 119.544 120.400 0.010 0.000 2.144 165 D HA -0.195 4.445 4.640 0.000 0.000 0.199 165 D C 2.185 178.490 176.300 0.009 0.000 0.984 165 D CA 1.106 55.109 54.000 0.005 0.000 0.834 165 D CB -0.050 40.750 40.800 -0.000 0.000 0.955 165 D HN 0.534 nan 8.370 nan 0.000 0.465 166 Q N 0.273 120.081 119.800 0.012 0.000 2.084 166 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 166 Q C 2.223 178.227 176.000 0.008 0.000 0.978 166 Q CA 1.382 57.191 55.803 0.010 0.000 0.844 166 Q CB -0.093 28.653 28.738 0.013 0.000 0.898 166 Q HN 0.221 nan 8.270 nan 0.000 0.426 167 A N 1.008 123.834 122.820 0.011 0.000 1.877 167 A HA -0.180 4.140 4.320 0.000 0.000 0.216 167 A C 2.040 179.626 177.584 0.004 0.000 1.186 167 A CA 1.160 53.199 52.037 0.004 0.000 0.620 167 A CB -0.685 18.322 19.000 0.012 0.000 0.822 167 A HN 0.309 nan 8.150 nan 0.000 0.443 168 I N -0.068 120.509 120.570 0.011 0.000 2.248 168 I HA -0.328 3.842 4.170 0.000 0.000 0.248 168 I C 2.854 178.978 176.117 0.012 0.000 1.107 168 I CA 1.165 62.473 61.300 0.013 0.000 1.373 168 I CB -0.263 37.745 38.000 0.014 0.000 1.055 168 I HN 0.366 nan 8.210 nan 0.000 0.418 169 A N 0.418 123.243 122.820 0.008 0.000 2.067 169 A HA -0.129 4.191 4.320 0.000 0.000 0.219 169 A C 2.301 179.888 177.584 0.005 0.000 1.158 169 A CA 1.135 53.176 52.037 0.007 0.000 0.661 169 A CB -0.438 18.565 19.000 0.005 0.000 0.801 169 A HN 0.355 nan 8.150 nan 0.000 0.452 170 R N -0.762 119.739 120.500 0.001 0.000 2.276 170 R HA 0.228 4.568 4.340 0.000 0.000 0.196 170 R C -0.194 176.105 176.300 -0.003 0.000 0.961 170 R CA -0.016 56.081 56.100 -0.005 0.000 1.024 170 R CB -0.098 30.193 30.300 -0.015 0.000 0.940 170 R HN 0.444 nan 8.270 nan 0.000 0.480 171 I N 3.571 124.144 120.570 0.005 0.000 2.533 171 I HA 0.054 4.224 4.170 0.000 0.000 0.284 171 I C -1.999 174.139 176.117 0.035 0.000 1.109 171 I CA -1.956 59.355 61.300 0.018 0.000 1.412 171 I CB 0.598 38.617 38.000 0.030 0.000 1.396 171 I HN -0.236 nan 8.210 nan 0.000 0.543 172 P HA -0.015 nan 4.420 nan 0.000 0.269 172 P C 0.173 177.506 177.300 0.055 0.000 1.209 172 P CA -0.224 62.905 63.100 0.049 0.000 0.776 172 P CB 0.618 32.356 31.700 0.062 0.000 0.876 173 Q N 2.048 121.871 119.800 0.038 0.000 2.234 173 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 173 Q C 1.864 177.885 176.000 0.035 0.000 0.980 173 Q CA 1.899 57.722 55.803 0.034 0.000 0.869 173 Q CB -0.546 28.204 28.738 0.021 0.000 0.912 173 Q HN 0.588 nan 8.270 nan 0.000 0.436 174 E N -1.264 118.956 120.200 0.034 0.000 2.110 174 E HA -0.160 4.190 4.350 0.000 0.000 0.193 174 E C 1.537 178.157 176.600 0.033 0.000 0.988 174 E CA 1.445 57.855 56.400 0.018 0.000 0.804 174 E CB 0.086 29.793 29.700 0.012 0.000 0.745 174 E HN 0.323 nan 8.360 nan 0.000 0.458 175 V N 1.110 121.091 119.914 0.111 0.000 2.453 175 V HA -0.182 3.938 4.120 0.000 0.000 0.247 175 V C 2.086 178.297 176.094 0.194 0.000 1.048 175 V CA 1.849 64.281 62.300 0.221 0.000 1.049 175 V CB -0.384 31.644 31.823 0.343 0.000 0.672 175 V HN 0.205 nan 8.190 nan 0.000 0.457 176 K N -0.034 120.441 120.400 0.124 0.000 2.280 176 K HA -0.130 4.190 4.320 0.000 0.000 0.202 176 K C 2.016 178.651 176.600 0.057 0.000 1.047 176 K CA 1.027 57.372 56.287 0.097 0.000 0.942 176 K CB -0.053 32.487 32.500 0.067 0.000 0.739 176 K HN 0.449 nan 8.250 nan 0.000 0.457 177 E N 0.635 120.847 120.200 0.019 0.000 2.190 177 E HA -0.085 4.265 4.350 0.000 0.000 0.191 177 E C 1.664 178.215 176.600 -0.082 0.000 0.978 177 E CA 0.713 57.099 56.400 -0.023 0.000 0.839 177 E CB 0.199 29.880 29.700 -0.032 0.000 0.787 177 E HN 0.224 nan 8.360 nan 0.000 0.473 178 K N -0.503 119.805 120.400 -0.154 0.000 2.243 178 K HA -0.021 4.299 4.320 0.000 0.000 0.201 178 K C -0.125 176.146 176.600 -0.548 0.000 1.051 178 K CA 0.609 56.655 56.287 -0.401 0.000 0.970 178 K CB 0.350 32.489 32.500 -0.603 0.000 0.755 178 K HN -0.085 nan 8.250 nan 0.000 0.465 179 Y N -0.817 119.490 120.300 0.013 0.000 2.605 179 Y HA 0.241 4.791 4.550 0.000 0.000 0.343 179 Y C -0.304 175.616 175.900 0.032 0.000 1.036 179 Y CA -1.176 56.942 58.100 0.030 0.000 1.065 179 Y CB 1.728 40.223 38.460 0.058 0.000 1.288 179 Y HN -0.325 nan 8.280 nan 0.000 0.481 180 T N 2.454 117.134 114.554 0.211 0.000 2.752 180 T HA 0.383 4.733 4.350 0.000 0.000 0.295 180 T C -0.662 174.117 174.700 0.132 0.000 0.923 180 T CA -0.126 62.053 62.100 0.132 0.000 1.112 180 T CB -0.368 68.562 68.868 0.103 0.000 0.884 180 T HN 0.320 nan 8.240 nan 0.000 0.525 181 V N 6.595 126.572 119.914 0.105 0.000 2.385 181 V HA 0.451 4.571 4.120 0.000 0.000 0.277 181 V C -0.428 175.702 176.094 0.060 0.000 1.012 181 V CA -0.636 61.717 62.300 0.089 0.000 0.832 181 V CB 0.601 32.485 31.823 0.102 0.000 1.028 181 V HN 0.725 nan 8.190 nan 0.000 0.436 182 L N 4.161 125.414 121.223 0.049 0.000 2.436 182 L HA 0.576 4.916 4.340 0.000 0.000 0.268 182 L C -0.052 176.834 176.870 0.027 0.000 0.974 182 L CA -0.807 54.054 54.840 0.036 0.000 0.826 182 L CB 2.677 44.758 42.059 0.037 0.000 1.291 182 L HN 0.408 nan 8.230 nan 0.000 0.406 183 K N 0.585 120.994 120.400 0.015 0.000 2.295 183 K HA 0.188 4.508 4.320 0.000 0.000 0.270 183 K C 0.640 177.244 176.600 0.008 0.000 1.011 183 K CA 0.052 56.341 56.287 0.004 0.000 0.953 183 K CB 1.059 33.544 32.500 -0.025 0.000 0.956 183 K HN 0.747 nan 8.250 nan 0.000 0.477 184 S N -0.302 115.412 115.700 0.022 0.000 2.632 184 S HA 0.383 4.853 4.470 0.000 0.000 0.237 184 S C 0.095 174.671 174.600 -0.039 0.000 1.037 184 S CA -0.222 57.998 58.200 0.034 0.000 1.009 184 S CB 0.713 63.976 63.200 0.104 0.000 0.974 184 S HN 0.645 nan 8.310 nan 0.000 0.544 185 A N 1.172 123.883 122.820 -0.182 0.000 2.566 185 A HA 0.723 5.043 4.320 0.000 0.000 0.290 185 A C -2.749 174.503 177.584 -0.553 0.000 1.071 185 A CA -1.132 50.611 52.037 -0.490 0.000 0.658 185 A CB -0.132 18.255 19.000 -1.021 0.000 1.285 185 A HN -0.034 nan 8.150 nan 0.000 0.427 186 P HA -0.130 nan 4.420 nan 0.000 0.217 186 P C 0.502 177.594 177.300 -0.347 0.000 1.148 186 P CA 2.217 65.114 63.100 -0.337 0.000 0.828 186 P CB -0.143 31.453 31.700 -0.173 0.000 0.783 187 Y N -5.552 114.542 120.300 -0.343 0.000 2.481 187 Y HA 0.482 5.032 4.550 0.000 0.000 0.247 187 Y C 0.019 175.779 175.900 -0.232 0.000 1.151 187 Y CA -1.214 56.564 58.100 -0.537 0.000 1.238 187 Y CB -0.421 37.245 38.460 -1.325 0.000 1.179 187 Y HN -0.282 nan 8.280 nan 0.000 0.524 188 F N 2.237 121.988 119.950 -0.332 0.000 2.507 188 F HA 0.521 5.048 4.527 -0.000 0.000 0.328 188 F C -0.953 174.779 175.800 -0.113 0.000 1.136 188 F CA -2.488 55.425 58.000 -0.146 0.000 0.930 188 F CB 1.935 40.864 39.000 -0.117 0.000 1.166 188 F HN -0.124 nan 8.300 nan 0.000 0.436 189 L N 4.772 126.047 121.223 0.087 0.000 2.294 189 L HA 0.493 4.833 4.340 0.000 0.000 0.283 189 L C -0.189 176.682 176.870 0.003 0.000 1.015 189 L CA -0.216 54.645 54.840 0.036 0.000 0.831 189 L CB 0.619 42.699 42.059 0.035 0.000 1.217 189 L HN 0.375 nan 8.230 nan 0.000 0.420 190 E N 6.414 126.618 120.200 0.007 0.000 2.316 190 E HA 0.347 4.697 4.350 0.000 0.000 0.275 190 E C -0.746 175.871 176.600 0.029 0.000 1.029 190 E CA 0.136 56.537 56.400 0.002 0.000 0.871 190 E CB 1.639 31.349 29.700 0.018 0.000 1.022 190 E HN 0.538 nan 8.360 nan 0.000 0.418 191 I N 4.363 124.951 120.570 0.031 0.000 2.499 191 I HA 0.405 4.575 4.170 0.000 0.000 0.288 191 I C -0.040 176.118 176.117 0.068 0.000 1.048 191 I CA -0.679 60.650 61.300 0.049 0.000 1.062 191 I CB 1.059 39.069 38.000 0.018 0.000 1.238 191 I HN 0.342 nan 8.210 nan 0.000 0.426 192 L N 1.737 123.029 121.223 0.114 0.000 2.654 192 L HA 0.669 5.009 4.340 0.000 0.000 0.257 192 L C -0.760 176.234 176.870 0.206 0.000 1.093 192 L CA -1.009 53.915 54.840 0.139 0.000 0.903 192 L CB 1.502 43.633 42.059 0.121 0.000 1.520 192 L HN 0.363 nan 8.230 nan 0.000 0.402 193 D N 0.986 121.494 120.400 0.180 0.000 2.488 193 D HA -0.039 4.601 4.640 0.000 0.000 0.238 193 D C 0.497 176.871 176.300 0.122 0.000 1.138 193 D CA 0.153 54.260 54.000 0.178 0.000 0.873 193 D CB 1.656 42.528 40.800 0.121 0.000 1.183 193 D HN 0.623 nan 8.370 nan 0.000 0.458 194 K N 3.033 123.480 120.400 0.079 0.000 2.360 194 K HA -0.124 4.196 4.320 0.000 0.000 0.201 194 K C 1.664 178.273 176.600 0.016 0.000 1.046 194 K CA 1.074 57.380 56.287 0.031 0.000 0.940 194 K CB 0.045 32.522 32.500 -0.038 0.000 0.748 194 K HN 0.382 nan 8.250 nan 0.000 0.465 195 R N -0.407 120.103 120.500 0.017 0.000 2.299 195 R HA 0.074 4.414 4.340 0.000 0.000 0.197 195 R C -0.101 176.203 176.300 0.008 0.000 0.971 195 R CA 0.502 56.605 56.100 0.005 0.000 1.030 195 R CB 0.308 30.610 30.300 0.003 0.000 0.932 195 R HN 0.056 nan 8.270 nan 0.000 0.477 196 V N -0.490 119.439 119.914 0.025 0.000 2.841 196 V HA 0.603 4.723 4.120 0.000 0.000 0.310 196 V C -1.052 175.063 176.094 0.034 0.000 1.090 196 V CA -1.286 61.028 62.300 0.024 0.000 0.930 196 V CB 1.981 33.825 31.823 0.034 0.000 1.014 196 V HN 0.311 nan 8.190 nan 0.000 0.425 197 N N 1.453 120.166 118.700 0.021 0.000 3.308 197 N HA 0.404 5.144 4.740 0.000 0.000 0.276 197 N C 0.067 175.587 175.510 0.017 0.000 1.533 197 N CA -0.770 52.297 53.050 0.027 0.000 0.878 197 N CB 1.116 39.617 38.487 0.023 0.000 1.566 197 N HN 0.399 nan 8.380 nan 0.000 0.546 198 K N -0.868 119.545 120.400 0.022 0.000 2.148 198 K HA 0.010 4.330 4.320 0.000 0.000 0.204 198 K C 1.665 178.259 176.600 -0.009 0.000 1.050 198 K CA 1.530 57.828 56.287 0.019 0.000 0.942 198 K CB -0.499 32.020 32.500 0.032 0.000 0.724 198 K HN 0.649 nan 8.250 nan 0.000 0.446 199 G N 0.997 109.781 108.800 -0.027 0.000 2.403 199 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 199 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 199 G C 1.613 176.401 174.900 -0.187 0.000 1.154 199 G CA 1.347 46.391 45.100 -0.093 0.000 0.784 199 G HN 0.415 nan 8.290 nan 0.000 0.538 200 T N -1.149 113.330 114.554 -0.125 0.000 2.867 200 T HA 0.068 4.418 4.350 0.000 0.000 0.268 200 T C 2.410 177.041 174.700 -0.116 0.000 1.057 200 T CA 1.608 63.629 62.100 -0.133 0.000 1.136 200 T CB -0.461 68.361 68.868 -0.076 0.000 0.874 200 T HN 0.193 nan 8.240 nan 0.000 0.466 201 G N 1.032 109.790 108.800 -0.070 0.000 2.404 201 G HA2 -0.091 3.869 3.960 0.000 0.000 0.215 201 G HA3 -0.091 3.869 3.960 0.000 0.000 0.215 201 G C 1.638 176.497 174.900 -0.069 0.000 1.174 201 G CA 0.838 45.911 45.100 -0.045 0.000 0.780 201 G HN 0.472 nan 8.290 nan 0.000 0.537 202 V N 0.777 120.646 119.914 -0.074 0.000 2.358 202 V HA -0.123 3.997 4.120 0.000 0.000 0.246 202 V C 2.662 178.691 176.094 -0.109 0.000 1.047 202 V CA 2.205 64.477 62.300 -0.046 0.000 1.035 202 V CB -0.368 31.474 31.823 0.032 0.000 0.658 202 V HN 0.409 nan 8.190 nan 0.000 0.452 203 K N 0.590 120.799 120.400 -0.318 0.000 2.097 203 K HA -0.190 4.130 4.320 0.000 0.000 0.206 203 K C 2.431 178.935 176.600 -0.160 0.000 1.049 203 K CA 1.659 57.720 56.287 -0.377 0.000 0.933 203 K CB -0.219 31.880 32.500 -0.668 0.000 0.717 203 K HN 0.600 nan 8.250 nan 0.000 0.442 204 S N 0.629 116.245 115.700 -0.139 0.000 2.382 204 S HA -0.165 4.305 4.470 0.000 0.000 0.228 204 S C 1.939 176.476 174.600 -0.106 0.000 1.027 204 S CA 0.975 59.117 58.200 -0.098 0.000 0.991 204 S CB -0.329 62.822 63.200 -0.081 0.000 0.823 204 S HN 0.290 nan 8.310 nan 0.000 0.469 205 L N 1.780 122.925 121.223 -0.130 0.000 2.131 205 L HA 0.367 4.707 4.340 0.000 0.000 0.206 205 L C 2.771 179.561 176.870 -0.133 0.000 1.087 205 L CA 1.380 56.099 54.840 -0.203 0.000 0.767 205 L CB -1.362 40.561 42.059 -0.225 0.000 0.917 205 L HN 0.407 nan 8.230 nan 0.000 0.441 206 A N -0.861 121.932 122.820 -0.045 0.000 1.902 206 A HA -0.198 4.122 4.320 0.000 0.000 0.217 206 A C 1.959 179.546 177.584 0.005 0.000 1.181 206 A CA 1.832 53.879 52.037 0.015 0.000 0.623 206 A CB -0.656 18.419 19.000 0.125 0.000 0.818 206 A HN 0.452 nan 8.150 nan 0.000 0.443 207 D N -0.725 119.670 120.400 -0.008 0.000 2.117 207 D HA -0.101 4.539 4.640 0.000 0.000 0.198 207 D C 1.915 178.203 176.300 -0.020 0.000 0.982 207 D CA 1.372 55.368 54.000 -0.006 0.000 0.828 207 D CB -0.503 40.289 40.800 -0.014 0.000 0.967 207 D HN 0.195 nan 8.370 nan 0.000 0.464 208 V N 0.303 120.189 119.914 -0.046 0.000 2.667 208 V HA -0.060 4.060 4.120 0.000 0.000 0.252 208 V C 1.780 177.857 176.094 -0.028 0.000 1.065 208 V CA 0.952 63.228 62.300 -0.041 0.000 1.083 208 V CB -0.084 31.700 31.823 -0.065 0.000 0.692 208 V HN 0.146 nan 8.190 nan 0.000 0.468 209 L N 0.498 121.698 121.223 -0.040 0.000 2.607 209 L HA 0.399 4.739 4.340 0.000 0.000 0.228 209 L C 1.512 178.386 176.870 0.006 0.000 1.123 209 L CA 0.660 55.494 54.840 -0.009 0.000 0.890 209 L CB -0.352 41.694 42.059 -0.022 0.000 1.103 209 L HN 0.481 nan 8.230 nan 0.000 0.468 210 G N 1.715 110.518 108.800 0.005 0.000 2.295 210 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 210 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 210 G C -0.012 174.897 174.900 0.014 0.000 1.055 210 G CA 0.030 45.137 45.100 0.012 0.000 0.922 210 G HN 0.330 nan 8.290 nan 0.000 0.503 211 I N -0.112 120.469 120.570 0.017 0.000 2.336 211 I HA 0.312 4.482 4.170 0.000 0.000 0.292 211 I C 0.766 176.897 176.117 0.023 0.000 0.991 211 I CA -0.763 60.548 61.300 0.018 0.000 1.227 211 I CB 1.340 39.353 38.000 0.021 0.000 1.366 211 I HN 0.019 nan 8.210 nan 0.000 0.466 212 K N 6.864 127.266 120.400 0.004 0.000 2.154 212 K HA 0.236 4.556 4.320 0.000 0.000 0.264 212 K C -1.662 174.905 176.600 -0.055 0.000 1.008 212 K CA -1.313 54.967 56.287 -0.011 0.000 0.937 212 K CB 0.564 33.051 32.500 -0.022 0.000 1.002 212 K HN 0.243 nan 8.250 nan 0.000 0.469 213 P HA -0.260 nan 4.420 nan 0.000 0.217 213 P C 0.678 177.835 177.300 -0.239 0.000 1.148 213 P CA 1.389 64.296 63.100 -0.321 0.000 0.828 213 P CB 0.062 31.500 31.700 -0.437 0.000 0.783 214 E N 0.358 120.473 120.200 -0.141 0.000 2.409 214 E HA -0.158 4.192 4.350 0.000 0.000 0.198 214 E C 0.997 177.546 176.600 -0.085 0.000 1.024 214 E CA 0.830 57.165 56.400 -0.108 0.000 0.861 214 E CB -0.658 29.000 29.700 -0.070 0.000 0.788 214 E HN 0.356 nan 8.360 nan 0.000 0.521 215 E N 0.684 120.840 120.200 -0.073 0.000 2.463 215 E HA 0.231 4.581 4.350 0.000 0.000 0.193 215 E C -0.088 176.484 176.600 -0.046 0.000 1.041 215 E CA -0.111 56.262 56.400 -0.045 0.000 0.879 215 E CB 0.402 30.088 29.700 -0.023 0.000 0.997 215 E HN 0.311 nan 8.360 nan 0.000 0.478 216 I N 1.386 121.907 120.570 -0.081 0.000 2.474 216 I HA 0.335 4.505 4.170 0.000 0.000 0.294 216 I C -0.470 175.594 176.117 -0.090 0.000 1.005 216 I CA -0.831 60.432 61.300 -0.061 0.000 1.113 216 I CB 1.731 39.696 38.000 -0.058 0.000 1.289 216 I HN -0.023 nan 8.210 nan 0.000 0.436 217 M N 5.759 125.322 119.600 -0.061 0.000 2.364 217 M HA 0.792 5.272 4.480 0.000 0.000 0.334 217 M C -1.288 174.998 176.300 -0.023 0.000 1.107 217 M CA -0.271 54.979 55.300 -0.085 0.000 0.988 217 M CB 1.754 34.297 32.600 -0.096 0.000 1.673 217 M HN 0.701 nan 8.290 nan 0.000 0.441 218 A N 5.863 128.673 122.820 -0.016 0.000 2.386 218 A HA 0.856 5.176 4.320 0.000 0.000 0.311 218 A C -1.386 176.216 177.584 0.029 0.000 1.068 218 A CA -0.727 51.325 52.037 0.025 0.000 0.743 218 A CB 1.125 20.155 19.000 0.050 0.000 1.258 218 A HN 0.886 nan 8.150 nan 0.000 0.429 219 I N 1.658 122.253 120.570 0.043 0.000 2.466 219 I HA 0.707 4.877 4.170 0.000 0.000 0.289 219 I C 0.490 176.633 176.117 0.043 0.000 1.026 219 I CA -0.411 60.920 61.300 0.052 0.000 1.078 219 I CB 2.350 40.391 38.000 0.068 0.000 1.249 219 I HN 0.847 nan 8.210 nan 0.000 0.429 220 G N 3.532 112.354 108.800 0.037 0.000 2.663 220 G HA2 0.407 4.367 3.960 0.000 0.000 0.299 220 G HA3 0.407 4.367 3.960 0.000 0.000 0.299 220 G C -0.797 174.114 174.900 0.018 0.000 1.372 220 G CA -0.197 44.919 45.100 0.028 0.000 0.781 220 G HN 0.624 nan 8.290 nan 0.000 0.491 221 D N -2.327 118.080 120.400 0.012 0.000 2.335 221 D HA 0.116 4.756 4.640 0.000 0.000 0.284 221 D C 0.184 176.482 176.300 -0.005 0.000 1.096 221 D CA 0.293 54.294 54.000 0.002 0.000 0.844 221 D CB 0.858 41.658 40.800 0.000 0.000 1.454 221 D HN 0.254 nan 8.370 nan 0.000 0.526 222 Q N 0.456 120.255 119.800 -0.001 0.000 2.668 222 Q HA 0.212 4.552 4.340 0.000 0.000 0.298 222 Q C 0.452 176.452 176.000 0.001 0.000 1.071 222 Q CA -0.497 55.300 55.803 -0.009 0.000 0.789 222 Q CB 2.542 31.268 28.738 -0.020 0.000 1.497 222 Q HN 0.031 nan 8.270 nan 0.000 0.460 223 E N 0.788 120.986 120.200 -0.003 0.000 2.118 223 E HA -0.219 4.131 4.350 0.000 0.000 0.195 223 E C 1.007 177.616 176.600 0.016 0.000 0.992 223 E CA 1.610 58.013 56.400 0.005 0.000 0.804 223 E CB 0.117 29.818 29.700 0.003 0.000 0.741 223 E HN 0.525 nan 8.360 nan 0.000 0.458 224 N N 0.398 119.109 118.700 0.019 0.000 2.575 224 N HA -0.121 4.619 4.740 0.000 0.000 0.192 224 N C 0.191 175.718 175.510 0.029 0.000 1.200 224 N CA 0.759 53.826 53.050 0.028 0.000 0.897 224 N CB 0.109 38.616 38.487 0.033 0.000 0.990 224 N HN 0.171 nan 8.380 nan 0.000 0.449 225 D N 0.167 120.583 120.400 0.027 0.000 2.379 225 D HA 0.200 4.840 4.640 0.000 0.000 0.208 225 D C 1.783 178.103 176.300 0.033 0.000 1.065 225 D CA -0.208 53.810 54.000 0.031 0.000 0.848 225 D CB 0.527 41.344 40.800 0.028 0.000 0.949 225 D HN 0.293 nan 8.370 nan 0.000 0.509 226 I N 1.482 122.070 120.570 0.029 0.000 2.226 226 I HA -0.237 3.933 4.170 0.000 0.000 0.245 226 I C 2.435 178.576 176.117 0.041 0.000 1.100 226 I CA 1.049 62.367 61.300 0.031 0.000 1.374 226 I CB -0.061 37.954 38.000 0.025 0.000 1.057 226 I HN -0.066 nan 8.210 nan 0.000 0.413 227 A N 1.170 124.015 122.820 0.041 0.000 2.014 227 A HA -0.174 4.146 4.320 0.000 0.000 0.218 227 A C 2.364 179.995 177.584 0.078 0.000 1.163 227 A CA 1.447 53.514 52.037 0.050 0.000 0.652 227 A CB -0.550 18.469 19.000 0.030 0.000 0.808 227 A HN 0.566 nan 8.150 nan 0.000 0.449 228 M N -1.500 118.144 119.600 0.074 0.000 2.288 228 M HA 0.131 4.611 4.480 0.000 0.000 0.266 228 M C 1.740 178.117 176.300 0.128 0.000 1.072 228 M CA 1.576 56.946 55.300 0.117 0.000 1.132 228 M CB -0.593 32.060 32.600 0.088 0.000 1.386 228 M HN 0.168 nan 8.290 nan 0.000 0.432 229 I N 1.029 121.645 120.570 0.077 0.000 2.394 229 I HA -0.169 4.001 4.170 0.000 0.000 0.251 229 I C 2.191 178.336 176.117 0.046 0.000 1.136 229 I CA 1.318 62.648 61.300 0.051 0.000 1.425 229 I CB -0.344 37.678 38.000 0.036 0.000 1.079 229 I HN 0.429 nan 8.210 nan 0.000 0.425 230 E N -0.185 120.055 120.200 0.067 0.000 2.112 230 E HA -0.218 4.132 4.350 0.000 0.000 0.190 230 E C 1.952 178.599 176.600 0.078 0.000 0.979 230 E CA 0.904 57.339 56.400 0.058 0.000 0.814 230 E CB -0.067 29.671 29.700 0.062 0.000 0.762 230 E HN 0.482 nan 8.360 nan 0.000 0.460 231 Y N 1.546 121.843 120.300 -0.004 0.000 2.263 231 Y HA 0.076 4.626 4.550 0.000 0.000 0.292 231 Y C 0.793 176.685 175.900 -0.014 0.000 1.130 231 Y CA 0.564 58.660 58.100 -0.007 0.000 1.179 231 Y CB -0.238 38.219 38.460 -0.006 0.000 0.998 231 Y HN -0.132 nan 8.280 nan 0.000 0.532 232 A N 0.383 123.112 122.820 -0.151 0.000 2.483 232 A HA 0.325 4.645 4.320 0.000 0.000 0.238 232 A C 1.857 179.299 177.584 -0.236 0.000 1.070 232 A CA 0.294 52.181 52.037 -0.249 0.000 0.770 232 A CB -0.300 18.657 19.000 -0.071 0.000 1.008 232 A HN 0.653 nan 8.150 nan 0.000 0.497 233 G N 0.388 109.041 108.800 -0.246 0.000 2.422 233 G HA2 0.096 4.056 3.960 0.000 0.000 0.218 233 G HA3 0.096 4.056 3.960 0.000 0.000 0.218 233 G C 0.395 175.199 174.900 -0.160 0.000 1.146 233 G CA 1.324 46.316 45.100 -0.180 0.000 0.769 233 G HN 0.778 nan 8.290 nan 0.000 0.547 234 V N 1.239 121.034 119.914 -0.198 0.000 2.293 234 V HA 0.615 4.735 4.120 0.000 0.000 0.275 234 V C 0.506 176.489 176.094 -0.185 0.000 1.021 234 V CA -0.604 61.527 62.300 -0.282 0.000 0.815 234 V CB 0.946 32.422 31.823 -0.578 0.000 1.025 234 V HN 0.263 nan 8.190 nan 0.000 0.448 235 G N 3.585 112.324 108.800 -0.101 0.000 2.322 235 G HA2 0.590 4.550 3.960 0.000 0.000 0.309 235 G HA3 0.590 4.550 3.960 0.000 0.000 0.309 235 G C -0.892 174.014 174.900 0.010 0.000 1.121 235 G CA -0.339 44.742 45.100 -0.032 0.000 0.886 235 G HN 0.504 nan 8.290 nan 0.000 0.447 236 V N 1.577 121.513 119.914 0.037 0.000 2.531 236 V HA 0.703 4.823 4.120 0.000 0.000 0.301 236 V C 0.272 176.402 176.094 0.059 0.000 1.034 236 V CA -0.902 61.458 62.300 0.100 0.000 0.865 236 V CB 1.442 33.361 31.823 0.160 0.000 0.995 236 V HN 1.079 nan 8.190 nan 0.000 0.424 237 A N 4.378 127.215 122.820 0.028 0.000 2.305 237 A HA 0.829 5.149 4.320 0.000 0.000 0.322 237 A C -0.001 177.571 177.584 -0.021 0.000 1.187 237 A CA -0.547 51.489 52.037 -0.001 0.000 0.825 237 A CB 1.304 20.291 19.000 -0.021 0.000 1.164 237 A HN 1.332 nan 8.150 nan 0.000 0.498 238 V N 0.382 120.292 119.914 -0.007 0.000 3.096 238 V HA 0.164 4.284 4.120 0.000 0.000 0.306 238 V C 0.946 177.010 176.094 -0.050 0.000 1.088 238 V CA 0.415 62.703 62.300 -0.020 0.000 1.129 238 V CB 0.556 32.380 31.823 0.001 0.000 1.014 238 V HN 0.862 nan 8.190 nan 0.000 0.486 239 D N 1.583 121.943 120.400 -0.067 0.000 2.310 239 D HA -0.135 4.505 4.640 0.000 0.000 0.212 239 D C 1.468 177.737 176.300 -0.051 0.000 0.965 239 D CA 1.414 55.368 54.000 -0.076 0.000 0.879 239 D CB -0.148 40.598 40.800 -0.091 0.000 0.921 239 D HN 0.899 nan 8.370 nan 0.000 0.510 240 N N -0.064 118.614 118.700 -0.037 0.000 2.313 240 N HA 0.072 4.812 4.740 0.000 0.000 0.207 240 N C 0.158 175.654 175.510 -0.024 0.000 1.141 240 N CA -0.222 52.811 53.050 -0.027 0.000 0.830 240 N CB 0.106 38.581 38.487 -0.019 0.000 1.008 240 N HN -0.036 nan 8.380 nan 0.000 0.481 241 A N 1.557 124.361 122.820 -0.026 0.000 2.366 241 A HA 0.440 4.760 4.320 0.000 0.000 0.249 241 A C 0.931 178.502 177.584 -0.023 0.000 1.084 241 A CA -0.826 51.198 52.037 -0.021 0.000 0.794 241 A CB 0.225 19.214 19.000 -0.019 0.000 1.034 241 A HN 0.477 nan 8.150 nan 0.000 0.491 242 I N -1.085 119.472 120.570 -0.021 0.000 3.060 242 I HA 0.262 4.432 4.170 0.000 0.000 0.285 242 I C -1.985 174.122 176.117 -0.016 0.000 1.190 242 I CA -1.539 59.749 61.300 -0.020 0.000 1.363 242 I CB 0.198 38.185 38.000 -0.022 0.000 1.396 242 I HN 0.313 nan 8.210 nan 0.000 0.607 243 P HA -0.131 nan 4.420 nan 0.000 0.218 243 P C 1.578 178.873 177.300 -0.007 0.000 1.149 243 P CA 1.664 64.757 63.100 -0.012 0.000 0.817 243 P CB -0.016 31.678 31.700 -0.010 0.000 0.785 244 S N -1.778 113.919 115.700 -0.005 0.000 2.481 244 S HA -0.044 4.426 4.470 0.000 0.000 0.231 244 S C 1.848 176.449 174.600 0.002 0.000 0.996 244 S CA 0.732 58.932 58.200 -0.000 0.000 0.942 244 S CB -1.393 61.808 63.200 0.001 0.000 0.768 244 S HN -0.040 nan 8.310 nan 0.000 0.520 245 V N 1.831 121.745 119.914 -0.001 0.000 2.535 245 V HA 0.014 4.134 4.120 0.000 0.000 0.246 245 V C 2.519 178.614 176.094 0.001 0.000 1.045 245 V CA 1.361 63.663 62.300 0.003 0.000 1.058 245 V CB -0.481 31.342 31.823 0.001 0.000 0.689 245 V HN 0.444 nan 8.190 nan 0.000 0.461 246 K N 0.159 120.555 120.400 -0.007 0.000 2.097 246 K HA -0.195 4.125 4.320 0.000 0.000 0.206 246 K C 2.034 178.633 176.600 -0.001 0.000 1.049 246 K CA 1.611 57.891 56.287 -0.012 0.000 0.933 246 K CB -0.143 32.344 32.500 -0.022 0.000 0.717 246 K HN 0.564 nan 8.250 nan 0.000 0.442 247 E N 0.492 120.693 120.200 0.002 0.000 2.150 247 E HA -0.132 4.218 4.350 0.000 0.000 0.193 247 E C 1.878 178.486 176.600 0.013 0.000 0.985 247 E CA 1.415 57.819 56.400 0.007 0.000 0.814 247 E CB 0.050 29.754 29.700 0.006 0.000 0.752 247 E HN 0.252 nan 8.360 nan 0.000 0.466 248 V N -1.817 118.106 119.914 0.014 0.000 3.608 248 V HA 0.314 4.434 4.120 0.000 0.000 0.269 248 V C 0.889 176.996 176.094 0.022 0.000 1.245 248 V CA 0.036 62.347 62.300 0.018 0.000 1.138 248 V CB -0.272 31.564 31.823 0.020 0.000 0.841 248 V HN 0.047 nan 8.190 nan 0.000 0.451 249 A N 1.345 124.179 122.820 0.024 0.000 2.371 249 A HA 0.419 4.739 4.320 0.000 0.000 0.257 249 A C 0.887 178.504 177.584 0.056 0.000 1.089 249 A CA 0.225 52.283 52.037 0.035 0.000 0.794 249 A CB -0.074 18.945 19.000 0.031 0.000 1.029 249 A HN 0.531 nan 8.150 nan 0.000 0.488 250 N N -0.365 118.376 118.700 0.070 0.000 2.354 250 N HA 0.096 4.836 4.740 0.000 0.000 0.179 250 N C -0.471 175.180 175.510 0.236 0.000 1.021 250 N CA 0.934 54.049 53.050 0.109 0.000 0.887 250 N CB 0.113 38.638 38.487 0.064 0.000 0.974 250 N HN 0.605 nan 8.380 nan 0.000 0.437 251 F N 0.274 120.258 119.950 0.058 0.000 2.569 251 F HA 0.446 4.973 4.527 0.000 0.000 0.312 251 F C -1.423 174.437 175.800 0.101 0.000 1.109 251 F CA -1.325 56.746 58.000 0.118 0.000 0.919 251 F CB 1.315 40.451 39.000 0.227 0.000 1.211 251 F HN -0.395 nan 8.300 nan 0.000 0.446 252 V N 5.496 125.068 119.914 -0.571 0.000 2.318 252 V HA 0.313 4.433 4.120 0.000 0.000 0.271 252 V C 0.374 175.930 176.094 -0.897 0.000 1.030 252 V CA -0.318 61.670 62.300 -0.519 0.000 0.844 252 V CB 0.749 32.410 31.823 -0.269 0.000 1.015 252 V HN 0.936 nan 8.190 nan 0.000 0.460 253 T N 4.507 118.722 114.554 -0.564 0.000 2.833 253 T HA 0.351 4.701 4.350 0.000 0.000 0.292 253 T C 0.511 175.118 174.700 -0.156 0.000 1.031 253 T CA -0.489 61.468 62.100 -0.239 0.000 0.937 253 T CB 0.582 69.594 68.868 0.240 0.000 1.256 253 T HN 0.660 nan 8.240 nan 0.000 0.551 254 K N 1.129 121.467 120.400 -0.104 0.000 2.187 254 K HA 0.282 4.602 4.320 0.000 0.000 0.247 254 K C 0.773 177.330 176.600 -0.072 0.000 1.019 254 K CA -0.458 55.736 56.287 -0.156 0.000 0.893 254 K CB 0.307 32.668 32.500 -0.232 0.000 1.025 254 K HN 0.751 nan 8.250 nan 0.000 0.500 255 S N 0.787 116.446 115.700 -0.069 0.000 2.596 255 S HA -0.070 4.400 4.470 0.000 0.000 0.260 255 S C 1.217 175.808 174.600 -0.014 0.000 1.336 255 S CA -0.128 58.049 58.200 -0.037 0.000 0.993 255 S CB 0.471 63.647 63.200 -0.039 0.000 0.923 255 S HN 0.833 nan 8.310 nan 0.000 0.567 256 N N 1.579 120.277 118.700 -0.003 0.000 2.149 256 N HA -0.186 4.554 4.740 0.000 0.000 0.188 256 N C 1.624 177.136 175.510 0.003 0.000 1.019 256 N CA 1.808 54.862 53.050 0.007 0.000 0.857 256 N CB -1.048 37.444 38.487 0.009 0.000 0.997 256 N HN 0.731 nan 8.380 nan 0.000 0.426 257 L N -0.230 120.988 121.223 -0.007 0.000 2.141 257 L HA 0.025 4.365 4.340 0.000 0.000 0.209 257 L C 1.230 178.095 176.870 -0.009 0.000 1.094 257 L CA 1.034 55.869 54.840 -0.009 0.000 0.763 257 L CB -0.311 41.739 42.059 -0.014 0.000 0.908 257 L HN 0.078 nan 8.230 nan 0.000 0.437 258 E N -0.280 119.908 120.200 -0.019 0.000 2.437 258 E HA 0.041 4.391 4.350 0.000 0.000 0.195 258 E C -0.585 176.009 176.600 -0.010 0.000 1.029 258 E CA -0.015 56.368 56.400 -0.028 0.000 0.948 258 E CB 0.061 29.721 29.700 -0.065 0.000 1.082 258 E HN 0.210 nan 8.360 nan 0.000 0.456 259 D N 0.214 120.625 120.400 0.019 0.000 2.718 259 D HA -0.153 4.487 4.640 0.000 0.000 0.242 259 D C 1.180 177.540 176.300 0.100 0.000 1.123 259 D CA 0.939 54.974 54.000 0.058 0.000 0.690 259 D CB -1.501 39.339 40.800 0.067 0.000 1.059 259 D HN 0.461 nan 8.370 nan 0.000 0.429 260 G N -0.460 108.388 108.800 0.080 0.000 2.422 260 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 260 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 260 G C 1.780 176.802 174.900 0.203 0.000 1.146 260 G CA 0.913 46.093 45.100 0.134 0.000 0.769 260 G HN 0.423 nan 8.290 nan 0.000 0.547 261 V N 1.436 121.434 119.914 0.140 0.000 2.343 261 V HA -0.130 3.990 4.120 0.000 0.000 0.247 261 V C 3.301 179.489 176.094 0.156 0.000 1.051 261 V CA 1.997 64.379 62.300 0.138 0.000 1.036 261 V CB -0.730 31.147 31.823 0.090 0.000 0.654 261 V HN 0.475 nan 8.190 nan 0.000 0.451 262 A N -0.859 122.052 122.820 0.151 0.000 1.969 262 A HA -0.208 4.112 4.320 0.000 0.000 0.218 262 A C 2.084 179.782 177.584 0.191 0.000 1.169 262 A CA 1.747 53.872 52.037 0.146 0.000 0.635 262 A CB -0.650 18.426 19.000 0.127 0.000 0.810 262 A HN 0.519 nan 8.150 nan 0.000 0.445 263 F N 0.749 120.756 119.950 0.095 0.000 2.186 263 F HA 0.021 4.549 4.527 0.000 0.000 0.299 263 F C 2.434 178.327 175.800 0.154 0.000 1.090 263 F CA 0.966 59.034 58.000 0.114 0.000 1.307 263 F CB -0.216 38.865 39.000 0.135 0.000 1.019 263 F HN 0.239 nan 8.300 nan 0.000 0.489 264 A N 0.278 123.284 122.820 0.310 0.000 1.929 264 A HA -0.054 4.266 4.320 0.000 0.000 0.216 264 A C 2.240 179.925 177.584 0.168 0.000 1.176 264 A CA 1.469 53.683 52.037 0.295 0.000 0.628 264 A CB -1.028 18.201 19.000 0.382 0.000 0.816 264 A HN 0.438 nan 8.150 nan 0.000 0.444 265 I N -0.335 120.307 120.570 0.119 0.000 2.286 265 I HA -0.254 3.916 4.170 0.000 0.000 0.248 265 I C 2.434 178.551 176.117 -0.001 0.000 1.115 265 I CA 1.477 62.821 61.300 0.073 0.000 1.392 265 I CB -0.371 37.671 38.000 0.071 0.000 1.065 265 I HN 0.424 nan 8.210 nan 0.000 0.418 266 E N 0.770 120.936 120.200 -0.057 0.000 2.072 266 E HA -0.267 4.083 4.350 0.000 0.000 0.191 266 E C 2.160 178.614 176.600 -0.244 0.000 0.985 266 E CA 1.139 57.459 56.400 -0.134 0.000 0.801 266 E CB -0.039 29.560 29.700 -0.169 0.000 0.750 266 E HN 0.345 nan 8.360 nan 0.000 0.452 267 K N -0.045 120.120 120.400 -0.392 0.000 2.025 267 K HA -0.158 4.162 4.320 0.000 0.000 0.207 267 K C 1.361 177.594 176.600 -0.611 0.000 1.049 267 K CA 1.370 57.285 56.287 -0.620 0.000 0.933 267 K CB 0.029 31.961 32.500 -0.947 0.000 0.714 267 K HN 0.125 nan 8.250 nan 0.000 0.438 268 Y N -1.035 119.150 120.300 -0.193 0.000 2.481 268 Y HA 0.094 4.644 4.550 -0.000 0.000 0.258 268 Y C 1.573 177.419 175.900 -0.091 0.000 1.103 268 Y CA -0.104 57.912 58.100 -0.140 0.000 1.287 268 Y CB 0.968 39.356 38.460 -0.119 0.000 1.108 268 Y HN -0.130 nan 8.280 nan 0.000 0.529 269 V N -1.319 118.618 119.914 0.039 0.000 2.950 269 V HA -0.032 4.088 4.120 0.000 0.000 0.231 269 V C 1.646 177.732 176.094 -0.014 0.000 1.205 269 V CA 0.565 62.878 62.300 0.023 0.000 1.239 269 V CB -0.241 31.604 31.823 0.037 0.000 1.050 269 V HN 0.113 nan 8.190 nan 0.000 0.498 270 L N 0.544 121.747 121.223 -0.033 0.000 2.418 270 L HA 0.168 4.508 4.340 0.000 0.000 0.218 270 L C 0.610 177.446 176.870 -0.056 0.000 1.125 270 L CA 0.739 55.558 54.840 -0.035 0.000 0.835 270 L CB -0.310 41.731 42.059 -0.029 0.000 0.953 270 L HN 0.415 nan 8.230 nan 0.000 0.454 271 N N 0.000 118.646 118.700 -0.090 0.000 1.763 271 N HA 0.000 4.740 4.740 0.000 0.000 0.220 271 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 271 N CB 0.000 38.405 38.487 -0.136 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667