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 3ioe_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAFHPGELNV YSAPGDVADV SRALRLTGRR VMLVPTMGAL HEGHLALVRA DATA SEQUENCE AKRVPGSVVV VSIFVNPMQF GAGGDLDAYP RTPDDDLAQL RAEGVEIAFT DATA SEQUENCE PTTAAMYPDG LRTTVQPGPL AAELEGGPRP THFAGVLTVV LKLLQIVRPD DATA SEQUENCE RVFFGEKDYQ QLVLIRQLVA DFNLDVAVVG VPTVREADGL AMSSRNRYLD DATA SEQUENCE PAQRAAAVAL SAALTAAAHA ATAGAQAALD AARAVLDAAP GVAVDYLELR DATA SEQUENCE DIGLGPMPLN GSGRLLVAAR LGTTRLLDNI AIEIGT 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.339 177.300 0.065 0.000 1.155 4 P CA 0.000 63.126 63.100 0.043 0.000 0.800 4 P CB 0.000 31.722 31.700 0.036 0.000 0.726 5 A N 1.076 123.949 122.820 0.087 0.000 2.388 5 A HA 0.581 4.872 4.320 -0.048 0.000 0.257 5 A C -0.825 176.767 177.584 0.012 0.000 1.095 5 A CA -0.190 51.830 52.037 -0.027 0.000 0.791 5 A CB -0.005 18.921 19.000 -0.123 0.000 1.029 5 A HN 0.533 nan 8.150 nan 0.000 0.489 6 F N 4.177 123.980 119.950 -0.245 0.000 2.500 6 F HA 0.362 4.861 4.527 -0.047 0.000 0.349 6 F C -0.377 175.254 175.800 -0.282 0.000 1.127 6 F CA -0.595 57.297 58.000 -0.179 0.000 0.998 6 F CB 0.949 39.952 39.000 0.004 0.000 1.237 6 F HN 0.637 nan 8.300 nan 0.000 0.439 7 H N 6.919 125.701 119.070 -0.480 0.000 2.846 7 H HA 0.273 4.801 4.556 -0.048 0.000 0.278 7 H C -2.395 172.458 175.328 -0.791 0.000 1.117 7 H CA -1.920 53.844 56.048 -0.473 0.000 1.406 7 H CB 0.368 29.977 29.762 -0.256 0.000 1.445 7 H HN 0.403 nan 8.280 nan 0.000 0.469 8 P HA 0.063 nan 4.420 nan 0.000 0.274 8 P C 1.041 178.236 177.300 -0.175 0.000 1.246 8 P CA 0.123 62.981 63.100 -0.403 0.000 0.795 8 P CB 0.851 32.529 31.700 -0.036 0.000 1.006 9 G N -0.315 108.431 108.800 -0.090 0.000 2.196 9 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.268 9 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.268 9 G C -0.027 174.833 174.900 -0.067 0.000 0.975 9 G CA 0.387 45.458 45.100 -0.048 0.000 0.648 9 G HN 0.633 nan 8.290 nan 0.000 0.538 10 E N -1.306 118.825 120.200 -0.116 0.000 2.336 10 E HA 0.631 4.952 4.350 -0.048 0.000 0.267 10 E C -0.670 175.879 176.600 -0.085 0.000 0.906 10 E CA -1.226 55.117 56.400 -0.095 0.000 0.781 10 E CB 1.897 31.539 29.700 -0.097 0.000 1.261 10 E HN 0.134 nan 8.360 nan 0.000 0.436 11 L N 2.479 123.671 121.223 -0.052 0.000 2.313 11 L HA 0.233 4.545 4.340 -0.048 0.000 0.282 11 L C -0.932 175.897 176.870 -0.068 0.000 1.092 11 L CA 0.123 54.943 54.840 -0.034 0.000 0.831 11 L CB 0.196 42.242 42.059 -0.022 0.000 1.159 11 L HN 0.371 nan 8.230 nan 0.000 0.442 12 N N 4.675 123.326 118.700 -0.082 0.000 2.417 12 N HA 0.348 5.059 4.740 -0.048 0.000 0.274 12 N C -1.331 173.949 175.510 -0.383 0.000 0.987 12 N CA -0.416 52.493 53.050 -0.235 0.000 0.912 12 N CB 2.209 40.605 38.487 -0.152 0.000 1.177 12 N HN 0.332 nan 8.380 nan 0.000 0.490 13 V N 3.515 123.187 119.914 -0.403 0.000 2.370 13 V HA 0.395 4.486 4.120 -0.048 0.000 0.283 13 V C -0.934 174.947 176.094 -0.355 0.000 1.023 13 V CA -0.571 61.572 62.300 -0.261 0.000 0.857 13 V CB 0.073 31.842 31.823 -0.090 0.000 0.985 13 V HN 0.461 nan 8.190 nan 0.000 0.443 14 Y N 1.954 122.345 120.300 0.152 0.000 2.376 14 Y HA 0.465 4.985 4.550 -0.049 0.000 0.340 14 Y C 1.141 177.190 175.900 0.248 0.000 0.965 14 Y CA -0.634 57.566 58.100 0.166 0.000 1.078 14 Y CB 2.401 40.943 38.460 0.137 0.000 1.193 14 Y HN 0.533 nan 8.280 nan 0.000 0.452 15 S N 1.120 117.013 115.700 0.322 0.000 2.506 15 S HA 0.223 4.664 4.470 -0.048 0.000 0.230 15 S C 0.780 175.543 174.600 0.272 0.000 1.066 15 S CA 0.193 58.522 58.200 0.216 0.000 0.940 15 S CB 0.135 63.399 63.200 0.107 0.000 0.818 15 S HN 0.695 nan 8.310 nan 0.000 0.518 16 A N 2.864 125.826 122.820 0.236 0.000 2.451 16 A HA 0.398 4.689 4.320 -0.048 0.000 0.266 16 A C -1.593 176.099 177.584 0.180 0.000 1.119 16 A CA -1.194 50.943 52.037 0.167 0.000 0.786 16 A CB -0.010 19.043 19.000 0.088 0.000 1.061 16 A HN 0.122 nan 8.150 nan 0.000 0.503 17 P HA -0.171 nan 4.420 nan 0.000 0.216 17 P C 1.780 178.991 177.300 -0.148 0.000 1.153 17 P CA 1.976 65.087 63.100 0.019 0.000 0.858 17 P CB 0.156 31.895 31.700 0.065 0.000 0.789 18 G N -0.333 108.417 108.800 -0.084 0.000 2.442 18 G HA2 -0.271 3.660 3.960 -0.048 0.000 0.219 18 G HA3 -0.271 3.660 3.960 -0.048 0.000 0.219 18 G C 1.257 176.059 174.900 -0.164 0.000 1.141 18 G CA 1.035 46.069 45.100 -0.111 0.000 0.763 18 G HN 0.189 nan 8.290 nan 0.000 0.554 19 D N -0.194 120.114 120.400 -0.154 0.000 2.097 19 D HA -0.081 4.531 4.640 -0.048 0.000 0.197 19 D C 2.584 178.574 176.300 -0.517 0.000 0.984 19 D CA 0.748 54.596 54.000 -0.253 0.000 0.826 19 D CB -0.601 40.134 40.800 -0.109 0.000 0.973 19 D HN 0.135 nan 8.370 nan 0.000 0.460 20 V N 0.613 120.217 119.914 -0.517 0.000 2.667 20 V HA -0.129 3.963 4.120 -0.048 0.000 0.252 20 V C 2.135 177.938 176.094 -0.485 0.000 1.065 20 V CA 1.734 63.662 62.300 -0.620 0.000 1.083 20 V CB -0.332 31.069 31.823 -0.703 0.000 0.692 20 V HN 0.168 nan 8.190 nan 0.000 0.468 21 A N -0.394 122.186 122.820 -0.401 0.000 1.877 21 A HA -0.221 4.070 4.320 -0.048 0.000 0.216 21 A C 1.966 179.400 177.584 -0.249 0.000 1.186 21 A CA 2.012 53.875 52.037 -0.289 0.000 0.620 21 A CB -0.687 18.179 19.000 -0.223 0.000 0.822 21 A HN 0.572 nan 8.150 nan 0.000 0.443 22 D N -0.353 119.896 120.400 -0.251 0.000 2.097 22 D HA -0.098 4.513 4.640 -0.048 0.000 0.195 22 D C 2.098 178.255 176.300 -0.238 0.000 0.989 22 D CA 1.450 55.324 54.000 -0.210 0.000 0.827 22 D CB -0.429 40.260 40.800 -0.184 0.000 0.966 22 D HN 0.195 nan 8.370 nan 0.000 0.456 23 V N 0.441 120.154 119.914 -0.334 0.000 2.307 23 V HA -0.209 3.883 4.120 -0.048 0.000 0.245 23 V C 2.573 178.466 176.094 -0.334 0.000 1.045 23 V CA 1.791 63.876 62.300 -0.357 0.000 1.024 23 V CB -0.589 30.925 31.823 -0.516 0.000 0.651 23 V HN 0.188 nan 8.190 nan 0.000 0.449 24 S N -0.270 115.243 115.700 -0.312 0.000 2.353 24 S HA -0.293 4.148 4.470 -0.048 0.000 0.222 24 S C 2.268 176.750 174.600 -0.196 0.000 1.035 24 S CA 2.192 60.244 58.200 -0.248 0.000 1.025 24 S CB -0.380 62.688 63.200 -0.219 0.000 0.902 24 S HN 0.539 nan 8.310 nan 0.000 0.440 25 R N 0.606 121.001 120.500 -0.176 0.000 2.083 25 R HA -0.091 4.220 4.340 -0.048 0.000 0.237 25 R C 2.415 178.638 176.300 -0.129 0.000 1.137 25 R CA 1.574 57.594 56.100 -0.134 0.000 0.951 25 R CB -0.896 29.331 30.300 -0.122 0.000 0.851 25 R HN 0.464 nan 8.270 nan 0.000 0.434 26 A N 1.337 124.068 122.820 -0.148 0.000 1.892 26 A HA -0.176 4.115 4.320 -0.048 0.000 0.218 26 A C 2.310 179.812 177.584 -0.137 0.000 1.188 26 A CA 1.530 53.490 52.037 -0.129 0.000 0.631 26 A CB -0.655 18.267 19.000 -0.131 0.000 0.822 26 A HN 0.378 nan 8.150 nan 0.000 0.447 27 L N -1.450 119.654 121.223 -0.199 0.000 2.046 27 L HA -0.171 4.140 4.340 -0.048 0.000 0.208 27 L C 2.830 179.625 176.870 -0.125 0.000 1.077 27 L CA 1.732 56.450 54.840 -0.203 0.000 0.747 27 L CB -0.412 41.456 42.059 -0.319 0.000 0.896 27 L HN 0.401 nan 8.230 nan 0.000 0.432 28 R N 0.183 120.614 120.500 -0.114 0.000 2.096 28 R HA -0.150 4.162 4.340 -0.048 0.000 0.235 28 R C 2.291 178.556 176.300 -0.059 0.000 1.127 28 R CA 1.246 57.300 56.100 -0.077 0.000 0.968 28 R CB -0.182 30.074 30.300 -0.073 0.000 0.861 28 R HN 0.332 nan 8.270 nan 0.000 0.440 29 L N -0.055 121.130 121.223 -0.063 0.000 2.131 29 L HA -0.132 4.180 4.340 -0.048 0.000 0.210 29 L C 2.362 179.210 176.870 -0.037 0.000 1.092 29 L CA 1.746 56.558 54.840 -0.047 0.000 0.759 29 L CB -0.751 41.279 42.059 -0.048 0.000 0.903 29 L HN 0.378 nan 8.230 nan 0.000 0.435 30 T N -3.494 111.035 114.554 -0.041 0.000 3.148 30 T HA 0.228 4.549 4.350 -0.048 0.000 0.253 30 T C 1.370 176.060 174.700 -0.017 0.000 1.134 30 T CA 0.674 62.759 62.100 -0.025 0.000 1.051 30 T CB 0.503 69.358 68.868 -0.021 0.000 0.959 30 T HN 0.550 nan 8.240 nan 0.000 0.525 31 G N 1.317 110.104 108.800 -0.022 0.000 2.307 31 G HA2 -0.175 3.756 3.960 -0.048 0.000 0.210 31 G HA3 -0.175 3.756 3.960 -0.048 0.000 0.210 31 G C 0.211 175.103 174.900 -0.013 0.000 1.005 31 G CA -0.557 44.535 45.100 -0.013 0.000 0.634 31 G HN 0.583 nan 8.290 nan 0.000 0.496 32 R N 1.169 121.655 120.500 -0.022 0.000 2.491 32 R HA 0.412 4.723 4.340 -0.048 0.000 0.283 32 R C 0.371 176.658 176.300 -0.022 0.000 1.072 32 R CA -0.150 55.939 56.100 -0.019 0.000 1.048 32 R CB 0.452 30.733 30.300 -0.033 0.000 0.983 32 R HN 0.378 nan 8.270 nan 0.000 0.450 33 R N 1.187 121.685 120.500 -0.004 0.000 2.297 33 R HA 0.272 4.583 4.340 -0.048 0.000 0.308 33 R C -0.390 175.915 176.300 0.009 0.000 1.029 33 R CA -0.567 55.536 56.100 0.005 0.000 0.929 33 R CB 1.307 31.622 30.300 0.025 0.000 1.046 33 R HN 0.245 nan 8.270 nan 0.000 0.461 34 V N 5.447 125.363 119.914 0.004 0.000 2.406 34 V HA 0.233 4.325 4.120 -0.048 0.000 0.272 34 V C 0.192 176.321 176.094 0.057 0.000 1.043 34 V CA -0.332 61.970 62.300 0.003 0.000 0.915 34 V CB 1.332 33.135 31.823 -0.033 0.000 0.988 34 V HN 0.624 nan 8.190 nan 0.000 0.466 35 M N 6.028 125.675 119.600 0.078 0.000 2.238 35 M HA 0.514 4.965 4.480 -0.048 0.000 0.350 35 M C -0.794 175.586 176.300 0.133 0.000 1.138 35 M CA -0.775 54.628 55.300 0.172 0.000 1.040 35 M CB 1.336 34.013 32.600 0.128 0.000 1.639 35 M HN 0.493 nan 8.290 nan 0.000 0.451 36 L N 4.265 125.607 121.223 0.198 0.000 2.341 36 L HA 0.663 4.975 4.340 -0.048 0.000 0.278 36 L C -1.170 175.784 176.870 0.139 0.000 1.005 36 L CA -0.405 54.511 54.840 0.126 0.000 0.818 36 L CB 1.629 43.741 42.059 0.089 0.000 1.259 36 L HN 0.465 nan 8.230 nan 0.000 0.418 37 V N 6.570 126.515 119.914 0.053 0.000 2.305 37 V HA 0.435 4.526 4.120 -0.048 0.000 0.275 37 V C -2.305 173.773 176.094 -0.028 0.000 1.020 37 V CA -1.335 60.959 62.300 -0.010 0.000 0.811 37 V CB 1.120 32.923 31.823 -0.032 0.000 1.031 37 V HN 0.703 nan 8.190 nan 0.000 0.439 38 P HA 0.418 nan 4.420 nan 0.000 0.281 38 P C -0.135 177.190 177.300 0.042 0.000 1.252 38 P CA 0.153 63.253 63.100 -0.000 0.000 0.778 38 P CB 1.042 32.754 31.700 0.020 0.000 0.895 39 T N -0.522 114.078 114.554 0.077 0.000 2.865 39 T HA 0.533 4.854 4.350 -0.048 0.000 0.294 39 T C 0.280 175.023 174.700 0.072 0.000 1.119 39 T CA -0.846 61.295 62.100 0.069 0.000 1.007 39 T CB 1.090 69.908 68.868 -0.084 0.000 1.225 39 T HN 0.139 nan 8.240 nan 0.000 0.515 40 M N 1.591 121.233 119.600 0.071 0.000 2.655 40 M HA 0.351 4.802 4.480 -0.048 0.000 0.311 40 M C 1.208 177.580 176.300 0.120 0.000 1.229 40 M CA 0.020 55.347 55.300 0.046 0.000 0.972 40 M CB -0.325 32.216 32.600 -0.098 0.000 1.366 40 M HN 1.238 nan 8.290 nan 0.000 0.500 41 G N 1.491 110.296 108.800 0.008 0.000 2.645 41 G HA2 -0.121 3.811 3.960 -0.048 0.000 0.246 41 G HA3 -0.121 3.811 3.960 -0.048 0.000 0.246 41 G C 0.263 175.154 174.900 -0.014 0.000 1.322 41 G CA -0.013 45.072 45.100 -0.024 0.000 0.898 41 G HN 1.196 nan 8.290 nan 0.000 0.573 42 A N -2.272 120.551 122.820 0.005 0.000 2.667 42 A HA -0.030 4.261 4.320 -0.048 0.000 0.298 42 A C 0.673 178.250 177.584 -0.011 0.000 1.483 42 A CA 1.680 53.727 52.037 0.017 0.000 0.738 42 A CB -2.060 16.958 19.000 0.029 0.000 1.067 42 A HN 1.830 nan 8.150 nan 0.000 0.451 43 L N 0.769 121.930 121.223 -0.104 0.000 2.426 43 L HA 0.595 4.907 4.340 -0.048 0.000 0.271 43 L C 0.934 177.862 176.870 0.098 0.000 1.169 43 L CA 0.028 54.774 54.840 -0.157 0.000 0.836 43 L CB 0.470 42.427 42.059 -0.169 0.000 1.112 43 L HN 0.834 nan 8.230 nan 0.000 0.465 44 H N -0.843 118.449 119.070 0.369 0.000 3.043 44 H HA 0.346 4.874 4.556 -0.048 0.000 0.302 44 H C 0.198 175.610 175.328 0.140 0.000 1.506 44 H CA -0.923 55.230 56.048 0.175 0.000 1.282 44 H CB 0.564 30.390 29.762 0.106 0.000 1.914 44 H HN 0.348 nan 8.280 nan 0.000 0.625 45 E N -0.112 120.276 120.200 0.313 0.000 2.268 45 E HA 0.014 4.336 4.350 -0.048 0.000 0.195 45 E C 2.149 178.851 176.600 0.170 0.000 0.995 45 E CA 1.493 58.000 56.400 0.178 0.000 0.836 45 E CB -0.709 29.062 29.700 0.120 0.000 0.763 45 E HN 0.786 nan 8.360 nan 0.000 0.491 46 G N -0.584 108.412 108.800 0.327 0.000 2.459 46 G HA2 -0.311 3.621 3.960 -0.048 0.000 0.217 46 G HA3 -0.311 3.621 3.960 -0.048 0.000 0.217 46 G C 1.114 175.975 174.900 -0.066 0.000 1.183 46 G CA 1.256 46.439 45.100 0.139 0.000 0.776 46 G HN 0.402 nan 8.290 nan 0.000 0.552 47 H N 0.186 119.169 119.070 -0.145 0.000 2.387 47 H HA 0.060 4.586 4.556 -0.049 0.000 0.299 47 H C 2.546 177.837 175.328 -0.063 0.000 1.099 47 H CA 1.088 57.059 56.048 -0.129 0.000 1.315 47 H CB -0.107 29.524 29.762 -0.219 0.000 1.380 47 H HN 0.245 nan 8.280 nan 0.000 0.513 48 L N -0.094 121.176 121.223 0.078 0.000 2.291 48 L HA -0.057 4.254 4.340 -0.048 0.000 0.214 48 L C 2.634 179.515 176.870 0.017 0.000 1.120 48 L CA 0.541 55.405 54.840 0.040 0.000 0.799 48 L CB -0.403 41.681 42.059 0.042 0.000 0.925 48 L HN 0.359 nan 8.230 nan 0.000 0.446 49 A N 0.431 123.269 122.820 0.030 0.000 1.930 49 A HA -0.104 4.187 4.320 -0.048 0.000 0.217 49 A C 2.261 179.847 177.584 0.003 0.000 1.175 49 A CA 1.026 53.078 52.037 0.025 0.000 0.627 49 A CB -0.444 18.585 19.000 0.048 0.000 0.815 49 A HN 0.322 nan 8.150 nan 0.000 0.443 50 L N -0.591 120.639 121.223 0.011 0.000 2.017 50 L HA -0.177 4.135 4.340 -0.048 0.000 0.208 50 L C 2.547 179.300 176.870 -0.194 0.000 1.073 50 L CA 1.280 56.109 54.840 -0.019 0.000 0.745 50 L CB -0.765 41.321 42.059 0.045 0.000 0.894 50 L HN 0.240 nan 8.230 nan 0.000 0.432 51 V N -0.034 119.804 119.914 -0.127 0.000 2.332 51 V HA -0.299 3.792 4.120 -0.048 0.000 0.248 51 V C 2.645 178.626 176.094 -0.188 0.000 1.055 51 V CA 1.845 64.049 62.300 -0.161 0.000 1.038 51 V CB -0.588 31.192 31.823 -0.072 0.000 0.651 51 V HN 0.416 nan 8.190 nan 0.000 0.450 52 R N -0.182 120.246 120.500 -0.119 0.000 2.092 52 R HA -0.050 4.262 4.340 -0.048 0.000 0.231 52 R C 2.428 178.656 176.300 -0.119 0.000 1.119 52 R CA 1.322 57.368 56.100 -0.089 0.000 0.970 52 R CB -0.571 29.707 30.300 -0.036 0.000 0.864 52 R HN 0.532 nan 8.270 nan 0.000 0.440 53 A N 1.247 123.979 122.820 -0.146 0.000 1.933 53 A HA -0.133 4.158 4.320 -0.048 0.000 0.218 53 A C 2.345 179.723 177.584 -0.344 0.000 1.175 53 A CA 1.744 53.707 52.037 -0.123 0.000 0.628 53 A CB -0.625 18.395 19.000 0.033 0.000 0.814 53 A HN 0.399 nan 8.150 nan 0.000 0.444 54 A N -0.615 121.698 122.820 -0.846 0.000 1.898 54 A HA -0.130 4.162 4.320 -0.048 0.000 0.216 54 A C 2.149 179.551 177.584 -0.304 0.000 1.181 54 A CA 1.801 53.275 52.037 -0.937 0.000 0.620 54 A CB -0.390 18.037 19.000 -0.956 0.000 0.819 54 A HN 0.483 nan 8.150 nan 0.000 0.442 55 K N -0.099 120.171 120.400 -0.217 0.000 2.155 55 K HA -0.150 4.141 4.320 -0.048 0.000 0.203 55 K C 2.122 178.695 176.600 -0.046 0.000 1.052 55 K CA 1.363 57.592 56.287 -0.097 0.000 0.948 55 K CB -0.067 32.389 32.500 -0.073 0.000 0.728 55 K HN 0.635 nan 8.250 nan 0.000 0.448 56 R N -0.147 120.328 120.500 -0.041 0.000 2.276 56 R HA 0.057 4.368 4.340 -0.048 0.000 0.203 56 R C 0.205 176.519 176.300 0.023 0.000 1.017 56 R CA 0.124 56.223 56.100 -0.002 0.000 1.010 56 R CB -0.246 30.058 30.300 0.008 0.000 0.900 56 R HN -0.189 nan 8.270 nan 0.000 0.469 57 V N 3.800 123.734 119.914 0.035 0.000 2.485 57 V HA 0.123 4.214 4.120 -0.048 0.000 0.287 57 V C -2.048 174.072 176.094 0.044 0.000 1.022 57 V CA -1.544 60.795 62.300 0.066 0.000 1.067 57 V CB 0.543 32.437 31.823 0.118 0.000 0.967 57 V HN 0.179 nan 8.190 nan 0.000 0.479 58 P HA 0.208 nan 4.420 nan 0.000 0.267 58 P C 0.921 178.238 177.300 0.029 0.000 1.205 58 P CA 1.097 64.215 63.100 0.030 0.000 0.765 58 P CB 0.583 32.299 31.700 0.028 0.000 0.828 59 G N 2.012 110.828 108.800 0.026 0.000 2.153 59 G HA2 -0.234 3.697 3.960 -0.048 0.000 0.252 59 G HA3 -0.234 3.697 3.960 -0.048 0.000 0.252 59 G C 0.311 175.226 174.900 0.026 0.000 0.994 59 G CA 0.300 45.415 45.100 0.025 0.000 0.698 59 G HN 0.777 nan 8.290 nan 0.000 0.521 60 S N -1.431 114.287 115.700 0.028 0.000 2.617 60 S HA 0.735 5.176 4.470 -0.048 0.000 0.269 60 S C 0.181 174.798 174.600 0.028 0.000 1.292 60 S CA -0.108 58.109 58.200 0.028 0.000 1.010 60 S CB 2.673 65.893 63.200 0.033 0.000 0.944 60 S HN 1.586 nan 8.310 nan 0.000 0.536 61 V N 2.338 122.263 119.914 0.019 0.000 2.555 61 V HA 0.651 4.742 4.120 -0.048 0.000 0.302 61 V C -0.923 175.185 176.094 0.024 0.000 1.038 61 V CA -0.703 61.616 62.300 0.031 0.000 0.887 61 V CB 1.721 33.538 31.823 -0.011 0.000 0.991 61 V HN 0.892 nan 8.190 nan 0.000 0.434 62 V N 7.024 126.961 119.914 0.037 0.000 2.398 62 V HA 0.486 4.577 4.120 -0.048 0.000 0.286 62 V C -0.205 175.918 176.094 0.048 0.000 1.026 62 V CA -0.488 61.820 62.300 0.014 0.000 0.868 62 V CB 1.680 33.485 31.823 -0.029 0.000 0.982 62 V HN 0.674 nan 8.190 nan 0.000 0.443 63 V N 5.834 125.776 119.914 0.047 0.000 2.384 63 V HA 0.430 4.521 4.120 -0.048 0.000 0.287 63 V C -0.152 175.989 176.094 0.079 0.000 1.020 63 V CA -0.550 61.798 62.300 0.080 0.000 0.850 63 V CB 1.807 33.669 31.823 0.065 0.000 0.987 63 V HN 0.604 nan 8.190 nan 0.000 0.436 64 V N 4.737 124.706 119.914 0.092 0.000 2.357 64 V HA 0.435 4.527 4.120 -0.048 0.000 0.284 64 V C 0.401 176.571 176.094 0.127 0.000 1.018 64 V CA -0.388 61.956 62.300 0.074 0.000 0.841 64 V CB 1.938 33.780 31.823 0.032 0.000 0.991 64 V HN 0.994 nan 8.190 nan 0.000 0.437 65 S N 5.960 121.745 115.700 0.141 0.000 2.554 65 S HA 0.767 5.208 4.470 -0.048 0.000 0.278 65 S C -0.656 173.989 174.600 0.075 0.000 1.242 65 S CA -0.575 57.719 58.200 0.156 0.000 1.051 65 S CB 1.165 64.506 63.200 0.235 0.000 0.986 65 S HN 0.509 nan 8.310 nan 0.000 0.502 66 I N 3.387 123.978 120.570 0.035 0.000 2.439 66 I HA 0.534 4.675 4.170 -0.048 0.000 0.283 66 I C -1.310 174.872 176.117 0.109 0.000 1.023 66 I CA -0.439 60.889 61.300 0.047 0.000 1.100 66 I CB 1.362 39.374 38.000 0.021 0.000 1.238 66 I HN 0.729 nan 8.210 nan 0.000 0.445 67 F N 7.016 126.931 119.950 -0.057 0.000 2.651 67 F HA 0.421 4.918 4.527 -0.050 0.000 0.329 67 F C -1.371 174.429 175.800 0.000 0.000 1.186 67 F CA -0.763 57.202 58.000 -0.058 0.000 1.046 67 F CB 1.328 40.266 39.000 -0.104 0.000 1.296 67 F HN -0.018 nan 8.300 nan 0.000 0.497 68 V N 5.487 125.113 119.914 -0.480 0.000 2.339 68 V HA 0.178 4.270 4.120 -0.048 0.000 0.261 68 V C 0.056 175.700 176.094 -0.749 0.000 1.058 68 V CA -0.568 61.468 62.300 -0.440 0.000 0.897 68 V CB 0.480 32.133 31.823 -0.284 0.000 1.052 68 V HN 0.658 nan 8.190 nan 0.000 0.480 69 N N 7.934 126.322 118.700 -0.519 0.000 2.399 69 N HA 0.221 4.932 4.740 -0.048 0.000 0.259 69 N C -1.535 173.955 175.510 -0.034 0.000 1.160 69 N CA -1.935 50.846 53.050 -0.448 0.000 0.946 69 N CB 1.587 40.063 38.487 -0.018 0.000 1.156 69 N HN 0.211 nan 8.380 nan 0.000 0.489 70 P HA -0.124 nan 4.420 nan 0.000 0.220 70 P C 1.423 178.755 177.300 0.052 0.000 1.148 70 P CA 0.987 64.069 63.100 -0.031 0.000 0.803 70 P CB 0.134 31.764 31.700 -0.117 0.000 0.782 71 M N 0.008 119.583 119.600 -0.042 0.000 2.374 71 M HA -0.157 4.294 4.480 -0.048 0.000 0.264 71 M C 1.690 177.977 176.300 -0.021 0.000 1.067 71 M CA 1.555 56.810 55.300 -0.075 0.000 1.103 71 M CB -0.265 32.269 32.600 -0.111 0.000 1.402 71 M HN -0.019 nan 8.290 nan 0.000 0.444 72 Q N -0.843 118.941 119.800 -0.026 0.000 2.319 72 Q HA 0.110 4.422 4.340 -0.048 0.000 0.202 72 Q C -0.662 175.217 176.000 -0.201 0.000 0.896 72 Q CA -0.152 55.521 55.803 -0.216 0.000 0.942 72 Q CB -0.005 28.491 28.738 -0.404 0.000 1.083 72 Q HN 0.301 nan 8.270 nan 0.000 0.510 73 F N 1.098 121.035 119.950 -0.022 0.000 2.422 73 F HA 0.593 5.092 4.527 -0.046 0.000 0.333 73 F C 1.080 176.870 175.800 -0.017 0.000 1.095 73 F CA -0.605 57.389 58.000 -0.010 0.000 1.038 73 F CB 1.277 40.250 39.000 -0.046 0.000 1.156 73 F HN -0.006 nan 8.300 nan 0.000 0.483 74 G N 0.518 109.410 108.800 0.153 0.000 2.528 74 G HA2 0.545 4.476 3.960 -0.048 0.000 0.289 74 G HA3 0.545 4.476 3.960 -0.048 0.000 0.289 74 G C -0.658 174.296 174.900 0.089 0.000 1.192 74 G CA -0.627 44.525 45.100 0.087 0.000 0.921 74 G HN 0.896 nan 8.290 nan 0.000 0.512 75 A N -0.545 122.302 122.820 0.045 0.000 2.406 75 A HA 0.559 4.850 4.320 -0.048 0.000 0.243 75 A C 1.613 179.213 177.584 0.026 0.000 1.082 75 A CA 0.585 52.637 52.037 0.025 0.000 0.786 75 A CB 0.217 19.223 19.000 0.010 0.000 1.029 75 A HN 1.187 nan 8.150 nan 0.000 0.495 76 G N -0.201 108.607 108.800 0.013 0.000 2.616 76 G HA2 0.356 4.287 3.960 -0.048 0.000 0.215 76 G HA3 0.356 4.287 3.960 -0.048 0.000 0.215 76 G C 1.042 175.934 174.900 -0.014 0.000 1.284 76 G CA 1.514 46.613 45.100 -0.002 0.000 0.823 76 G HN 2.113 nan 8.290 nan 0.000 0.569 77 G N -0.658 108.127 108.800 -0.026 0.000 3.154 77 G HA2 -0.160 3.772 3.960 -0.048 0.000 0.114 77 G HA3 -0.160 3.772 3.960 -0.048 0.000 0.114 77 G C 0.884 175.776 174.900 -0.013 0.000 2.421 77 G CA 0.826 45.917 45.100 -0.015 0.000 1.271 77 G HN 0.235 nan 8.290 nan 0.000 0.371 78 D N 0.582 121.008 120.400 0.042 0.000 2.144 78 D HA 0.043 4.655 4.640 -0.048 0.000 0.200 78 D C 2.495 178.784 176.300 -0.018 0.000 0.978 78 D CA 1.090 55.163 54.000 0.122 0.000 0.833 78 D CB -0.007 40.987 40.800 0.324 0.000 0.961 78 D HN 0.216 nan 8.370 nan 0.000 0.470 79 L N 1.227 122.275 121.223 -0.291 0.000 2.012 79 L HA -0.158 4.154 4.340 -0.048 0.000 0.210 79 L C 1.329 177.965 176.870 -0.390 0.000 1.073 79 L CA 1.899 56.261 54.840 -0.798 0.000 0.748 79 L CB -0.561 41.114 42.059 -0.639 0.000 0.891 79 L HN -0.126 nan 8.230 nan 0.000 0.431 80 D N -0.455 119.826 120.400 -0.199 0.000 2.264 80 D HA -0.049 4.563 4.640 -0.048 0.000 0.208 80 D C 2.004 178.267 176.300 -0.061 0.000 0.966 80 D CA 1.233 55.165 54.000 -0.113 0.000 0.864 80 D CB 0.065 40.816 40.800 -0.081 0.000 0.933 80 D HN 0.516 nan 8.370 nan 0.000 0.499 81 A N -0.322 122.469 122.820 -0.048 0.000 2.178 81 A HA -0.057 4.234 4.320 -0.048 0.000 0.211 81 A C 0.700 178.314 177.584 0.050 0.000 1.157 81 A CA -0.191 51.829 52.037 -0.029 0.000 0.780 81 A CB -0.404 18.557 19.000 -0.066 0.000 0.828 81 A HN 0.166 nan 8.150 nan 0.000 0.476 82 Y N 2.334 122.624 120.300 -0.016 0.000 2.526 82 Y HA 0.285 4.806 4.550 -0.048 0.000 0.330 82 Y C -2.047 173.907 175.900 0.090 0.000 1.156 82 Y CA -2.222 55.932 58.100 0.089 0.000 1.419 82 Y CB 0.526 39.024 38.460 0.063 0.000 1.250 82 Y HN 0.154 nan 8.280 nan 0.000 0.540 83 P HA 0.217 nan 4.420 nan 0.000 0.276 83 P C -1.385 175.927 177.300 0.020 0.000 1.230 83 P CA -0.097 62.950 63.100 -0.089 0.000 0.776 83 P CB 0.745 32.355 31.700 -0.150 0.000 0.888 84 R N 1.265 121.795 120.500 0.050 0.000 2.435 84 R HA 0.483 4.794 4.340 -0.048 0.000 0.308 84 R C -0.183 176.138 176.300 0.034 0.000 0.975 84 R CA -0.399 55.742 56.100 0.067 0.000 0.867 84 R CB 1.331 31.671 30.300 0.067 0.000 1.171 84 R HN 0.472 nan 8.270 nan 0.000 0.470 85 T N -0.765 113.806 114.554 0.028 0.000 3.658 85 T HA 0.261 4.583 4.350 -0.048 0.000 0.245 85 T C -2.292 172.415 174.700 0.012 0.000 1.292 85 T CA -1.556 60.553 62.100 0.014 0.000 1.598 85 T CB 0.982 69.853 68.868 0.006 0.000 0.861 85 T HN 0.187 nan 8.240 nan 0.000 0.663 86 P HA 0.019 nan 4.420 nan 0.000 0.221 86 P C 1.196 178.499 177.300 0.005 0.000 1.150 86 P CA 0.747 63.853 63.100 0.011 0.000 0.800 86 P CB 0.232 31.942 31.700 0.016 0.000 0.787 87 D N 0.081 120.484 120.400 0.005 0.000 2.084 87 D HA -0.157 4.455 4.640 -0.048 0.000 0.194 87 D C 1.337 177.637 176.300 -0.000 0.000 0.990 87 D CA 1.232 55.232 54.000 0.002 0.000 0.826 87 D CB -0.546 40.256 40.800 0.002 0.000 0.971 87 D HN 0.148 nan 8.370 nan 0.000 0.453 88 D N 1.162 121.562 120.400 0.001 0.000 2.092 88 D HA -0.138 4.473 4.640 -0.048 0.000 0.193 88 D C 1.622 177.921 176.300 -0.002 0.000 0.994 88 D CA 0.905 54.906 54.000 0.001 0.000 0.828 88 D CB -0.470 40.332 40.800 0.004 0.000 0.963 88 D HN 0.126 nan 8.370 nan 0.000 0.450 89 D N 0.491 120.887 120.400 -0.007 0.000 2.127 89 D HA -0.160 4.452 4.640 -0.048 0.000 0.190 89 D C 2.359 178.651 176.300 -0.014 0.000 1.000 89 D CA 0.695 54.684 54.000 -0.018 0.000 0.839 89 D CB -0.602 40.185 40.800 -0.022 0.000 0.955 89 D HN 0.220 nan 8.370 nan 0.000 0.446 90 L N 0.427 121.646 121.223 -0.008 0.000 2.083 90 L HA -0.156 4.156 4.340 -0.048 0.000 0.209 90 L C 2.536 179.402 176.870 -0.008 0.000 1.083 90 L CA 1.077 55.912 54.840 -0.007 0.000 0.752 90 L CB -0.447 41.608 42.059 -0.007 0.000 0.899 90 L HN -0.006 nan 8.230 nan 0.000 0.433 91 A N -0.361 122.455 122.820 -0.007 0.000 1.877 91 A HA -0.256 4.035 4.320 -0.048 0.000 0.216 91 A C 2.233 179.815 177.584 -0.004 0.000 1.186 91 A CA 1.580 53.614 52.037 -0.006 0.000 0.620 91 A CB -0.491 18.506 19.000 -0.004 0.000 0.822 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 Q N -0.536 119.262 119.800 -0.002 0.000 2.135 92 Q HA -0.121 4.190 4.340 -0.048 0.000 0.204 92 Q C 2.088 178.087 176.000 -0.002 0.000 0.981 92 Q CA 1.476 57.279 55.803 0.000 0.000 0.856 92 Q CB -0.321 28.419 28.738 0.003 0.000 0.902 92 Q HN 0.702 nan 8.270 nan 0.000 0.425 93 L N -0.135 121.084 121.223 -0.006 0.000 2.072 93 L HA -0.150 4.162 4.340 -0.048 0.000 0.205 93 L C 2.513 179.381 176.870 -0.003 0.000 1.079 93 L CA 0.966 55.803 54.840 -0.004 0.000 0.752 93 L CB -0.407 41.651 42.059 -0.002 0.000 0.906 93 L HN 0.161 nan 8.230 nan 0.000 0.436 94 R N 0.322 120.818 120.500 -0.006 0.000 2.096 94 R HA -0.189 4.122 4.340 -0.048 0.000 0.240 94 R C 2.329 178.624 176.300 -0.008 0.000 1.139 94 R CA 1.604 57.698 56.100 -0.009 0.000 0.952 94 R CB -0.620 29.672 30.300 -0.013 0.000 0.854 94 R HN 0.357 nan 8.270 nan 0.000 0.436 95 A N 1.032 123.849 122.820 -0.005 0.000 2.125 95 A HA -0.133 4.159 4.320 -0.048 0.000 0.219 95 A C 1.547 179.129 177.584 -0.003 0.000 1.156 95 A CA 1.237 53.272 52.037 -0.003 0.000 0.671 95 A CB -0.076 18.924 19.000 -0.001 0.000 0.794 95 A HN 0.192 nan 8.150 nan 0.000 0.459 96 E N -1.404 118.794 120.200 -0.003 0.000 2.474 96 E HA 0.178 4.499 4.350 -0.048 0.000 0.195 96 E C 1.226 177.823 176.600 -0.006 0.000 1.039 96 E CA 0.606 57.003 56.400 -0.005 0.000 0.881 96 E CB -0.102 29.593 29.700 -0.008 0.000 0.970 96 E HN 0.728 nan 8.360 nan 0.000 0.486 97 G N 1.638 110.436 108.800 -0.003 0.000 2.179 97 G HA2 -0.297 3.635 3.960 -0.048 0.000 0.257 97 G HA3 -0.297 3.635 3.960 -0.048 0.000 0.257 97 G C 0.515 175.422 174.900 0.011 0.000 1.010 97 G CA 0.467 45.568 45.100 0.001 0.000 0.736 97 G HN 0.186 nan 8.290 nan 0.000 0.513 98 V N 0.003 119.923 119.914 0.010 0.000 2.599 98 V HA 0.125 4.217 4.120 -0.048 0.000 0.300 98 V C 1.501 177.627 176.094 0.053 0.000 1.034 98 V CA 1.335 63.651 62.300 0.027 0.000 1.115 98 V CB 1.246 33.080 31.823 0.017 0.000 0.934 98 V HN 0.573 nan 8.190 nan 0.000 0.485 99 E N 3.783 124.047 120.200 0.107 0.000 2.340 99 E HA 0.272 4.594 4.350 -0.048 0.000 0.194 99 E C -0.161 176.580 176.600 0.234 0.000 0.996 99 E CA 0.433 56.938 56.400 0.174 0.000 0.869 99 E CB 0.449 30.347 29.700 0.330 0.000 0.835 99 E HN 0.627 nan 8.360 nan 0.000 0.493 100 I N 0.761 121.450 120.570 0.198 0.000 2.512 100 I HA 0.388 4.529 4.170 -0.048 0.000 0.287 100 I C -0.994 175.215 176.117 0.154 0.000 1.069 100 I CA -0.935 60.494 61.300 0.214 0.000 1.056 100 I CB 2.051 40.223 38.000 0.286 0.000 1.229 100 I HN -0.137 nan 8.210 nan 0.000 0.429 101 A N 6.079 128.974 122.820 0.126 0.000 2.304 101 A HA 0.728 5.020 4.320 -0.048 0.000 0.323 101 A C -1.245 176.487 177.584 0.247 0.000 1.195 101 A CA -0.321 51.796 52.037 0.134 0.000 0.826 101 A CB 0.854 19.890 19.000 0.061 0.000 1.184 101 A HN 0.537 nan 8.150 nan 0.000 0.496 102 F N 3.508 123.507 119.950 0.082 0.000 2.402 102 F HA 0.560 5.057 4.527 -0.050 0.000 0.355 102 F C 0.354 176.195 175.800 0.068 0.000 1.123 102 F CA -0.873 57.184 58.000 0.095 0.000 1.021 102 F CB 1.771 40.816 39.000 0.076 0.000 1.160 102 F HN 0.451 nan 8.300 nan 0.000 0.451 103 T N 5.225 119.691 114.554 -0.148 0.000 3.401 103 T HA 0.426 4.747 4.350 -0.048 0.000 0.341 103 T C -2.940 171.582 174.700 -0.296 0.000 1.674 103 T CA -1.773 60.209 62.100 -0.197 0.000 1.600 103 T CB 0.284 69.137 68.868 -0.025 0.000 0.974 103 T HN 0.352 nan 8.240 nan 0.000 0.672 104 P HA 0.223 nan 4.420 nan 0.000 0.274 104 P C 0.531 177.687 177.300 -0.240 0.000 1.231 104 P CA -0.002 62.770 63.100 -0.547 0.000 0.790 104 P CB 0.793 31.904 31.700 -0.982 0.000 0.951 105 T N -1.706 112.776 114.554 -0.121 0.000 2.868 105 T HA 0.126 4.447 4.350 -0.048 0.000 0.292 105 T C 1.380 176.126 174.700 0.077 0.000 1.028 105 T CA -0.132 61.984 62.100 0.027 0.000 1.059 105 T CB -0.310 68.577 68.868 0.032 0.000 0.991 105 T HN 0.302 nan 8.240 nan 0.000 0.531 106 T N 1.612 116.332 114.554 0.277 0.000 2.746 106 T HA -0.052 4.270 4.350 -0.048 0.000 0.267 106 T C 2.381 177.218 174.700 0.229 0.000 1.039 106 T CA 1.419 63.751 62.100 0.387 0.000 1.142 106 T CB -0.810 68.257 68.868 0.333 0.000 0.866 106 T HN 0.817 nan 8.240 nan 0.000 0.444 107 A N 1.326 124.226 122.820 0.133 0.000 1.933 107 A HA 0.143 4.434 4.320 -0.048 0.000 0.218 107 A C 2.582 180.189 177.584 0.038 0.000 1.175 107 A CA 1.783 53.875 52.037 0.091 0.000 0.628 107 A CB -0.938 18.100 19.000 0.063 0.000 0.814 107 A HN 0.514 nan 8.150 nan 0.000 0.444 108 A N -1.471 121.342 122.820 -0.011 0.000 2.014 108 A HA 0.040 4.331 4.320 -0.048 0.000 0.218 108 A C 2.072 179.576 177.584 -0.134 0.000 1.163 108 A CA 1.608 53.612 52.037 -0.056 0.000 0.652 108 A CB -0.311 18.657 19.000 -0.052 0.000 0.808 108 A HN 0.425 nan 8.150 nan 0.000 0.449 109 M N -2.198 117.257 119.600 -0.242 0.000 2.394 109 M HA 0.150 4.602 4.480 -0.048 0.000 0.266 109 M C -0.100 175.850 176.300 -0.583 0.000 1.098 109 M CA 1.034 56.032 55.300 -0.502 0.000 1.149 109 M CB -0.579 31.508 32.600 -0.855 0.000 1.369 109 M HN 0.433 nan 8.290 nan 0.000 0.450 110 Y N 0.266 120.589 120.300 0.038 0.000 2.480 110 Y HA 0.294 4.816 4.550 -0.048 0.000 0.356 110 Y C -1.512 174.413 175.900 0.042 0.000 0.922 110 Y CA -2.281 55.854 58.100 0.059 0.000 1.146 110 Y CB -0.340 38.179 38.460 0.097 0.000 1.185 110 Y HN 0.126 nan 8.280 nan 0.000 0.624 111 P HA -0.081 nan 4.420 nan 0.000 0.223 111 P C 0.273 177.622 177.300 0.081 0.000 1.151 111 P CA 1.419 64.564 63.100 0.075 0.000 0.787 111 P CB 0.637 32.357 31.700 0.033 0.000 0.788 112 D N -0.500 119.958 120.400 0.097 0.000 2.424 112 D HA 0.203 4.815 4.640 -0.048 0.000 0.220 112 D C 1.302 177.661 176.300 0.097 0.000 1.150 112 D CA 0.385 54.434 54.000 0.082 0.000 0.831 112 D CB 0.826 41.664 40.800 0.063 0.000 0.981 112 D HN 0.099 nan 8.370 nan 0.000 0.500 113 G N 1.662 110.543 108.800 0.135 0.000 2.564 113 G HA2 -0.305 3.627 3.960 -0.048 0.000 0.273 113 G HA3 -0.305 3.627 3.960 -0.048 0.000 0.273 113 G C -0.070 174.906 174.900 0.126 0.000 1.242 113 G CA -0.518 44.648 45.100 0.109 0.000 0.951 113 G HN 0.293 nan 8.290 nan 0.000 0.564 114 L N 1.628 122.880 121.223 0.049 0.000 2.282 114 L HA 0.501 4.813 4.340 -0.048 0.000 0.287 114 L C 1.400 178.308 176.870 0.063 0.000 1.075 114 L CA -0.161 54.713 54.840 0.056 0.000 0.839 114 L CB 1.033 43.094 42.059 0.002 0.000 1.219 114 L HN 0.764 nan 8.230 nan 0.000 0.434 115 R N 1.468 122.019 120.500 0.085 0.000 1.889 115 R HA 0.277 4.588 4.340 -0.048 0.000 0.134 115 R C 0.067 176.401 176.300 0.057 0.000 2.065 115 R CA -0.153 55.984 56.100 0.061 0.000 1.705 115 R CB 0.400 30.734 30.300 0.056 0.000 1.387 115 R HN 0.449 nan 8.270 nan 0.000 0.484 116 T N 1.766 116.354 114.554 0.056 0.000 2.851 116 T HA 0.287 4.609 4.350 -0.048 0.000 0.298 116 T C -0.157 174.586 174.700 0.073 0.000 0.977 116 T CA -0.118 62.011 62.100 0.047 0.000 1.126 116 T CB 1.276 70.158 68.868 0.025 0.000 0.916 116 T HN 0.585 nan 8.240 nan 0.000 0.529 117 T N -1.142 113.456 114.554 0.073 0.000 2.865 117 T HA 0.629 4.950 4.350 -0.048 0.000 0.294 117 T C -0.511 174.256 174.700 0.112 0.000 1.119 117 T CA -0.878 61.281 62.100 0.099 0.000 1.007 117 T CB 0.941 69.865 68.868 0.093 0.000 1.225 117 T HN 0.266 nan 8.240 nan 0.000 0.515 118 V N 1.850 121.849 119.914 0.142 0.000 2.498 118 V HA 0.422 4.514 4.120 -0.048 0.000 0.279 118 V C 0.237 176.406 176.094 0.126 0.000 1.048 118 V CA -0.470 61.942 62.300 0.187 0.000 0.967 118 V CB 1.022 32.972 31.823 0.212 0.000 0.988 118 V HN 0.981 nan 8.190 nan 0.000 0.473 119 Q N 6.384 126.261 119.800 0.129 0.000 2.368 119 Q HA 0.438 4.749 4.340 -0.048 0.000 0.256 119 Q C -2.465 173.557 176.000 0.037 0.000 0.980 119 Q CA -1.442 54.407 55.803 0.077 0.000 0.887 119 Q CB 1.449 30.229 28.738 0.071 0.000 1.221 119 Q HN 0.567 nan 8.270 nan 0.000 0.458 120 P HA 0.188 nan 4.420 nan 0.000 0.272 120 P C -0.037 177.236 177.300 -0.046 0.000 1.240 120 P CA -0.353 62.721 63.100 -0.042 0.000 0.791 120 P CB 0.612 32.300 31.700 -0.020 0.000 0.978 121 G N 1.042 109.790 108.800 -0.086 0.000 2.712 121 G HA2 0.105 4.036 3.960 -0.048 0.000 0.258 121 G HA3 0.105 4.036 3.960 -0.048 0.000 0.258 121 G C -1.563 173.304 174.900 -0.056 0.000 1.241 121 G CA -0.697 44.360 45.100 -0.072 0.000 0.923 121 G HN 0.335 nan 8.290 nan 0.000 0.548 122 P HA -0.077 nan 4.420 nan 0.000 0.222 122 P C 2.004 179.278 177.300 -0.044 0.000 1.147 122 P CA 0.070 63.151 63.100 -0.033 0.000 0.790 122 P CB 0.087 31.767 31.700 -0.032 0.000 0.780 123 L N 0.225 121.401 121.223 -0.079 0.000 2.127 123 L HA -0.130 4.182 4.340 -0.048 0.000 0.211 123 L C 2.095 178.901 176.870 -0.106 0.000 1.089 123 L CA 1.923 56.696 54.840 -0.111 0.000 0.757 123 L CB -1.494 40.464 42.059 -0.168 0.000 0.899 123 L HN -0.081 nan 8.230 nan 0.000 0.434 124 A N -0.895 121.877 122.820 -0.079 0.000 2.121 124 A HA 0.089 4.380 4.320 -0.048 0.000 0.218 124 A C 2.259 179.941 177.584 0.163 0.000 1.154 124 A CA 1.191 53.258 52.037 0.050 0.000 0.679 124 A CB -0.841 18.218 19.000 0.097 0.000 0.795 124 A HN 0.540 nan 8.150 nan 0.000 0.458 125 A N -0.749 122.114 122.820 0.071 0.000 2.251 125 A HA 0.234 4.525 4.320 -0.048 0.000 0.209 125 A C 0.693 178.309 177.584 0.054 0.000 1.187 125 A CA 0.096 52.174 52.037 0.068 0.000 0.823 125 A CB 0.004 19.024 19.000 0.035 0.000 0.846 125 A HN 0.577 nan 8.150 nan 0.000 0.486 126 E N -1.071 119.152 120.200 0.037 0.000 2.235 126 E HA 0.601 4.923 4.350 -0.048 0.000 0.265 126 E C 0.194 176.788 176.600 -0.010 0.000 0.940 126 E CA -0.657 55.736 56.400 -0.012 0.000 0.819 126 E CB 1.319 30.987 29.700 -0.055 0.000 1.206 126 E HN 0.211 nan 8.360 nan 0.000 0.409 127 L N 0.066 121.219 121.223 -0.117 0.000 4.932 127 L HA -0.427 3.885 4.340 -0.048 0.000 0.053 127 L C 1.678 178.600 176.870 0.086 0.000 3.391 127 L CA 1.386 56.063 54.840 -0.271 0.000 1.344 127 L CB -1.157 40.667 42.059 -0.391 0.000 3.088 127 L HN 0.593 nan 8.230 nan 0.000 0.942 128 E N 0.621 120.965 120.200 0.241 0.000 2.204 128 E HA -0.085 4.236 4.350 -0.048 0.000 0.194 128 E C 1.922 178.626 176.600 0.172 0.000 0.989 128 E CA 1.389 57.947 56.400 0.264 0.000 0.824 128 E CB -0.331 29.542 29.700 0.289 0.000 0.756 128 E HN 0.736 nan 8.360 nan 0.000 0.477 129 G N 0.592 109.558 108.800 0.276 0.000 2.534 129 G HA2 -0.107 3.824 3.960 -0.048 0.000 0.217 129 G HA3 -0.107 3.824 3.960 -0.048 0.000 0.217 129 G C 1.561 176.528 174.900 0.111 0.000 1.128 129 G CA 0.671 45.901 45.100 0.217 0.000 0.784 129 G HN 0.367 nan 8.290 nan 0.000 0.542 130 G N 2.121 110.975 108.800 0.091 0.000 2.545 130 G HA2 -0.166 3.765 3.960 -0.048 0.000 0.217 130 G HA3 -0.166 3.765 3.960 -0.048 0.000 0.217 130 G C 0.524 175.454 174.900 0.050 0.000 1.218 130 G CA 1.295 46.432 45.100 0.063 0.000 0.787 130 G HN 0.479 nan 8.290 nan 0.000 0.571 131 P HA 0.040 nan 4.420 nan 0.000 0.229 131 P C 0.352 177.660 177.300 0.012 0.000 1.160 131 P CA 0.668 63.784 63.100 0.027 0.000 0.777 131 P CB 0.351 32.064 31.700 0.022 0.000 0.814 132 R N 0.475 120.981 120.500 0.010 0.000 2.629 132 R HA 0.230 4.542 4.340 -0.048 0.000 0.277 132 R C -2.065 174.255 176.300 0.033 0.000 1.637 132 R CA -1.283 54.813 56.100 -0.006 0.000 1.663 132 R CB 0.963 31.211 30.300 -0.087 0.000 1.228 132 R HN 0.114 nan 8.270 nan 0.000 0.632 133 P HA -0.079 nan 4.420 nan 0.000 0.233 133 P C 1.008 178.344 177.300 0.060 0.000 1.167 133 P CA 1.127 64.263 63.100 0.059 0.000 0.770 133 P CB 0.298 32.025 31.700 0.044 0.000 0.837 134 T N -5.815 108.763 114.554 0.041 0.000 3.069 134 T HA 0.050 4.372 4.350 -0.048 0.000 0.252 134 T C 1.616 176.311 174.700 -0.009 0.000 1.053 134 T CA 0.042 62.157 62.100 0.025 0.000 0.964 134 T CB -0.920 67.957 68.868 0.014 0.000 1.005 134 T HN 0.029 nan 8.240 nan 0.000 0.532 135 H N 1.167 120.157 119.070 -0.133 0.000 2.270 135 H HA 0.033 4.560 4.556 -0.048 0.000 0.299 135 H C 1.231 176.377 175.328 -0.305 0.000 1.077 135 H CA 1.729 57.595 56.048 -0.303 0.000 1.294 135 H CB -0.568 28.881 29.762 -0.522 0.000 1.371 135 H HN 0.393 nan 8.280 nan 0.000 0.491 136 F N 0.189 120.022 119.950 -0.195 0.000 2.456 136 F HA 0.143 4.642 4.527 -0.046 0.000 0.298 136 F C 2.664 178.367 175.800 -0.161 0.000 1.104 136 F CA 0.775 58.630 58.000 -0.241 0.000 1.435 136 F CB -0.796 38.147 39.000 -0.095 0.000 1.078 136 F HN 0.353 nan 8.300 nan 0.000 0.546 137 A N 0.382 123.234 122.820 0.053 0.000 1.940 137 A HA -0.102 4.189 4.320 -0.048 0.000 0.219 137 A C 2.619 180.213 177.584 0.016 0.000 1.176 137 A CA 1.872 53.934 52.037 0.042 0.000 0.631 137 A CB -1.521 17.504 19.000 0.042 0.000 0.814 137 A HN 0.392 nan 8.150 nan 0.000 0.446 138 G N -0.553 108.211 108.800 -0.059 0.000 2.421 138 G HA2 -0.115 3.816 3.960 -0.048 0.000 0.216 138 G HA3 -0.115 3.816 3.960 -0.048 0.000 0.216 138 G C 1.528 176.414 174.900 -0.024 0.000 1.171 138 G CA 1.300 46.370 45.100 -0.051 0.000 0.775 138 G HN 0.324 nan 8.290 nan 0.000 0.543 139 V N 1.163 120.996 119.914 -0.135 0.000 2.261 139 V HA -0.130 3.962 4.120 -0.048 0.000 0.246 139 V C 2.912 179.038 176.094 0.053 0.000 1.047 139 V CA 1.527 63.796 62.300 -0.051 0.000 1.015 139 V CB -0.532 31.246 31.823 -0.076 0.000 0.642 139 V HN 0.322 nan 8.190 nan 0.000 0.446 140 L N -0.385 120.867 121.223 0.048 0.000 2.093 140 L HA -0.146 4.166 4.340 -0.048 0.000 0.208 140 L C 2.622 179.556 176.870 0.108 0.000 1.085 140 L CA 1.814 56.685 54.840 0.052 0.000 0.755 140 L CB -1.249 40.818 42.059 0.014 0.000 0.904 140 L HN 0.391 nan 8.230 nan 0.000 0.435 141 T N -0.281 114.347 114.554 0.124 0.000 2.652 141 T HA -0.208 4.114 4.350 -0.048 0.000 0.267 141 T C 1.937 176.743 174.700 0.176 0.000 1.039 141 T CA 1.563 63.761 62.100 0.163 0.000 1.153 141 T CB -0.334 68.647 68.868 0.188 0.000 0.863 141 T HN 0.128 nan 8.240 nan 0.000 0.428 142 V N 1.082 121.121 119.914 0.208 0.000 2.515 142 V HA -0.107 3.985 4.120 -0.048 0.000 0.250 142 V C 2.444 178.652 176.094 0.189 0.000 1.058 142 V CA 1.299 63.733 62.300 0.224 0.000 1.064 142 V CB -0.351 31.673 31.823 0.336 0.000 0.675 142 V HN 0.336 nan 8.190 nan 0.000 0.461 143 V N -0.233 119.795 119.914 0.189 0.000 2.307 143 V HA -0.192 3.899 4.120 -0.048 0.000 0.245 143 V C 2.408 178.603 176.094 0.169 0.000 1.045 143 V CA 1.983 64.410 62.300 0.211 0.000 1.024 143 V CB -0.608 31.354 31.823 0.232 0.000 0.651 143 V HN 0.562 nan 8.190 nan 0.000 0.449 144 L N 0.449 121.761 121.223 0.148 0.000 1.990 144 L HA -0.246 4.065 4.340 -0.048 0.000 0.213 144 L C 2.411 179.341 176.870 0.101 0.000 1.072 144 L CA 2.121 57.045 54.840 0.139 0.000 0.755 144 L CB -0.763 41.398 42.059 0.170 0.000 0.889 144 L HN 0.237 nan 8.230 nan 0.000 0.432 145 K N -0.970 119.482 120.400 0.085 0.000 2.057 145 K HA -0.148 4.143 4.320 -0.048 0.000 0.207 145 K C 2.075 178.706 176.600 0.053 0.000 1.049 145 K CA 1.638 57.949 56.287 0.039 0.000 0.931 145 K CB -0.305 32.190 32.500 -0.008 0.000 0.714 145 K HN 0.344 nan 8.250 nan 0.000 0.440 146 L N 0.733 122.016 121.223 0.100 0.000 2.046 146 L HA -0.193 4.118 4.340 -0.048 0.000 0.208 146 L C 2.283 179.203 176.870 0.083 0.000 1.077 146 L CA 1.113 56.033 54.840 0.133 0.000 0.747 146 L CB -0.478 41.693 42.059 0.186 0.000 0.896 146 L HN 0.189 nan 8.230 nan 0.000 0.432 147 L N -0.743 120.534 121.223 0.089 0.000 2.131 147 L HA -0.213 4.098 4.340 -0.048 0.000 0.210 147 L C 2.825 179.708 176.870 0.022 0.000 1.092 147 L CA 0.916 55.794 54.840 0.063 0.000 0.759 147 L CB -0.481 41.630 42.059 0.087 0.000 0.903 147 L HN 0.365 nan 8.230 nan 0.000 0.435 148 Q N -0.192 119.618 119.800 0.017 0.000 2.123 148 Q HA -0.063 4.248 4.340 -0.048 0.000 0.199 148 Q C 2.294 178.264 176.000 -0.049 0.000 0.966 148 Q CA 1.379 57.173 55.803 -0.014 0.000 0.845 148 Q CB -0.154 28.576 28.738 -0.013 0.000 0.907 148 Q HN 0.542 nan 8.270 nan 0.000 0.439 149 I N -0.209 120.326 120.570 -0.059 0.000 2.163 149 I HA -0.211 3.930 4.170 -0.048 0.000 0.240 149 I C 2.127 178.135 176.117 -0.182 0.000 1.081 149 I CA 0.937 62.157 61.300 -0.133 0.000 1.353 149 I CB -0.137 37.773 38.000 -0.150 0.000 1.054 149 I HN -0.050 nan 8.210 nan 0.000 0.407 150 V N -0.693 119.134 119.914 -0.145 0.000 2.878 150 V HA -0.008 4.084 4.120 -0.048 0.000 0.250 150 V C 1.042 177.079 176.094 -0.096 0.000 1.075 150 V CA 0.261 62.471 62.300 -0.150 0.000 1.096 150 V CB -0.610 31.157 31.823 -0.095 0.000 0.724 150 V HN 0.441 nan 8.190 nan 0.000 0.467 151 R N 0.074 120.538 120.500 -0.059 0.000 3.158 151 R HA -0.150 4.161 4.340 -0.048 0.000 0.244 151 R C -2.356 173.927 176.300 -0.029 0.000 0.900 151 R CA 0.344 56.420 56.100 -0.039 0.000 0.618 151 R CB -1.296 28.972 30.300 -0.054 0.000 1.061 151 R HN 0.433 nan 8.270 nan 0.000 0.471 152 P HA 0.071 nan 4.420 nan 0.000 0.276 152 P C -0.174 177.134 177.300 0.014 0.000 1.244 152 P CA -0.295 62.812 63.100 0.011 0.000 0.801 152 P CB 0.779 32.505 31.700 0.043 0.000 1.006 153 D N 1.030 121.443 120.400 0.021 0.000 2.144 153 D HA -0.055 4.556 4.640 -0.048 0.000 0.200 153 D C 0.590 176.896 176.300 0.009 0.000 0.978 153 D CA 1.428 55.438 54.000 0.017 0.000 0.833 153 D CB 0.373 41.187 40.800 0.024 0.000 0.961 153 D HN 0.439 nan 8.370 nan 0.000 0.470 154 R N -0.270 120.247 120.500 0.029 0.000 2.771 154 R HA 0.606 4.918 4.340 -0.048 0.000 0.274 154 R C -1.265 175.010 176.300 -0.041 0.000 0.987 154 R CA -0.679 55.381 56.100 -0.066 0.000 0.908 154 R CB 3.125 33.344 30.300 -0.135 0.000 1.213 154 R HN -0.168 nan 8.270 nan 0.000 0.468 155 V N 3.009 122.805 119.914 -0.195 0.000 2.656 155 V HA 0.599 4.690 4.120 -0.048 0.000 0.307 155 V C -1.591 174.305 176.094 -0.329 0.000 1.051 155 V CA -0.676 61.575 62.300 -0.083 0.000 0.893 155 V CB 1.580 33.432 31.823 0.048 0.000 0.999 155 V HN 0.562 nan 8.190 nan 0.000 0.426 156 F N 6.531 126.366 119.950 -0.193 0.000 2.458 156 F HA 0.739 5.279 4.527 0.022 0.000 0.336 156 F C -0.387 175.165 175.800 -0.413 0.000 1.114 156 F CA -0.632 57.270 58.000 -0.163 0.000 0.987 156 F CB 1.617 40.561 39.000 -0.094 0.000 1.130 156 F HN 0.321 nan 8.300 nan 0.000 0.458 157 F N 0.445 120.491 119.950 0.161 0.000 2.576 157 F HA 0.656 5.142 4.527 -0.067 0.000 0.313 157 F C 0.545 176.418 175.800 0.122 0.000 1.078 157 F CA -1.305 56.772 58.000 0.128 0.000 0.921 157 F CB 1.890 40.926 39.000 0.060 0.000 1.232 157 F HN 0.541 nan 8.300 nan 0.000 0.459 158 G N 0.863 109.849 108.800 0.309 0.000 2.503 158 G HA2 0.253 4.185 3.960 -0.048 0.000 0.257 158 G HA3 0.253 4.185 3.960 -0.048 0.000 0.257 158 G C 0.359 175.388 174.900 0.215 0.000 1.214 158 G CA -0.364 44.867 45.100 0.218 0.000 0.839 158 G HN 0.831 nan 8.290 nan 0.000 0.559 159 E N 0.404 120.723 120.200 0.198 0.000 2.338 159 E HA -0.105 4.217 4.350 -0.048 0.000 0.197 159 E C 2.141 178.891 176.600 0.251 0.000 1.007 159 E CA 0.181 56.733 56.400 0.253 0.000 0.849 159 E CB 0.168 30.016 29.700 0.247 0.000 0.774 159 E HN 0.461 nan 8.360 nan 0.000 0.506 160 K N 1.360 121.872 120.400 0.186 0.000 2.020 160 K HA -0.143 4.148 4.320 -0.048 0.000 0.212 160 K C 0.221 176.937 176.600 0.194 0.000 1.050 160 K CA 1.119 57.502 56.287 0.160 0.000 0.929 160 K CB -0.043 32.534 32.500 0.128 0.000 0.714 160 K HN 0.098 nan 8.250 nan 0.000 0.443 161 D N 0.473 120.997 120.400 0.207 0.000 2.564 161 D HA -0.021 4.590 4.640 -0.048 0.000 0.226 161 D C 0.420 176.837 176.300 0.195 0.000 1.149 161 D CA -0.097 54.035 54.000 0.219 0.000 0.994 161 D CB 0.247 41.183 40.800 0.226 0.000 1.029 161 D HN 0.185 nan 8.370 nan 0.000 0.517 162 Y N 1.868 122.220 120.300 0.087 0.000 2.220 162 Y HA -0.199 4.323 4.550 -0.047 0.000 0.291 162 Y C 2.466 178.355 175.900 -0.017 0.000 1.129 162 Y CA 1.647 59.770 58.100 0.039 0.000 1.161 162 Y CB 0.299 38.782 38.460 0.038 0.000 0.997 162 Y HN 0.196 nan 8.280 nan 0.000 0.522 163 Q N 0.041 119.883 119.800 0.069 0.000 2.124 163 Q HA -0.294 4.018 4.340 -0.048 0.000 0.202 163 Q C 2.373 178.170 176.000 -0.338 0.000 0.977 163 Q CA 1.891 57.608 55.803 -0.143 0.000 0.850 163 Q CB -0.206 28.492 28.738 -0.066 0.000 0.901 163 Q HN 0.693 nan 8.270 nan 0.000 0.429 164 Q N -0.017 119.706 119.800 -0.127 0.000 2.124 164 Q HA -0.197 4.114 4.340 -0.048 0.000 0.202 164 Q C 2.119 177.916 176.000 -0.339 0.000 0.977 164 Q CA 1.278 57.001 55.803 -0.135 0.000 0.850 164 Q CB -0.117 28.724 28.738 0.172 0.000 0.901 164 Q HN 0.439 nan 8.270 nan 0.000 0.429 165 L N 0.274 121.304 121.223 -0.322 0.000 2.017 165 L HA -0.151 4.160 4.340 -0.048 0.000 0.208 165 L C 2.203 178.818 176.870 -0.425 0.000 1.073 165 L CA 1.555 56.164 54.840 -0.386 0.000 0.745 165 L CB -0.753 41.129 42.059 -0.295 0.000 0.894 165 L HN 0.120 nan 8.230 nan 0.000 0.432 166 V N -0.084 119.533 119.914 -0.496 0.000 2.282 166 V HA -0.343 3.748 4.120 -0.048 0.000 0.249 166 V C 2.620 178.502 176.094 -0.354 0.000 1.057 166 V CA 2.298 64.343 62.300 -0.424 0.000 1.032 166 V CB -0.708 30.865 31.823 -0.417 0.000 0.645 166 V HN 0.479 nan 8.190 nan 0.000 0.447 167 L N -0.986 119.995 121.223 -0.405 0.000 2.131 167 L HA -0.153 4.158 4.340 -0.048 0.000 0.210 167 L C 2.296 178.972 176.870 -0.324 0.000 1.092 167 L CA 1.381 55.996 54.840 -0.376 0.000 0.759 167 L CB -0.465 41.303 42.059 -0.485 0.000 0.903 167 L HN 0.273 nan 8.230 nan 0.000 0.435 168 I N -0.661 119.691 120.570 -0.364 0.000 2.252 168 I HA -0.255 3.887 4.170 -0.048 0.000 0.245 168 I C 2.706 178.678 176.117 -0.242 0.000 1.102 168 I CA 1.161 62.257 61.300 -0.340 0.000 1.385 168 I CB -0.260 37.392 38.000 -0.579 0.000 1.064 168 I HN 0.131 nan 8.210 nan 0.000 0.414 169 R N 0.312 120.669 120.500 -0.237 0.000 2.105 169 R HA -0.221 4.091 4.340 -0.048 0.000 0.239 169 R C 2.281 178.475 176.300 -0.176 0.000 1.135 169 R CA 1.471 57.464 56.100 -0.177 0.000 0.967 169 R CB -0.373 29.822 30.300 -0.175 0.000 0.861 169 R HN 0.536 nan 8.270 nan 0.000 0.442 170 Q N 0.372 120.045 119.800 -0.212 0.000 2.046 170 Q HA -0.157 4.154 4.340 -0.048 0.000 0.200 170 Q C 2.237 178.076 176.000 -0.269 0.000 0.975 170 Q CA 1.127 56.800 55.803 -0.217 0.000 0.836 170 Q CB -0.228 28.375 28.738 -0.226 0.000 0.896 170 Q HN 0.187 nan 8.270 nan 0.000 0.428 171 L N 0.511 121.554 121.223 -0.301 0.000 1.997 171 L HA -0.225 4.086 4.340 -0.048 0.000 0.216 171 L C 2.171 178.878 176.870 -0.272 0.000 1.074 171 L CA 1.667 56.276 54.840 -0.385 0.000 0.763 171 L CB -0.580 41.338 42.059 -0.234 0.000 0.890 171 L HN 0.004 nan 8.230 nan 0.000 0.434 172 V N -0.160 119.666 119.914 -0.146 0.000 2.358 172 V HA -0.268 3.824 4.120 -0.048 0.000 0.246 172 V C 2.760 178.823 176.094 -0.051 0.000 1.047 172 V CA 1.629 63.894 62.300 -0.058 0.000 1.035 172 V CB -1.161 30.638 31.823 -0.040 0.000 0.658 172 V HN 0.656 nan 8.190 nan 0.000 0.452 173 A N -0.048 122.720 122.820 -0.088 0.000 1.877 173 A HA -0.245 4.046 4.320 -0.048 0.000 0.216 173 A C 1.977 179.530 177.584 -0.051 0.000 1.186 173 A CA 2.089 54.087 52.037 -0.065 0.000 0.620 173 A CB -0.641 18.311 19.000 -0.080 0.000 0.822 173 A HN 0.536 nan 8.150 nan 0.000 0.443 174 D N -1.152 119.175 120.400 -0.123 0.000 2.178 174 D HA -0.042 4.569 4.640 -0.048 0.000 0.202 174 D C 0.800 177.156 176.300 0.093 0.000 0.974 174 D CA 0.906 54.840 54.000 -0.109 0.000 0.841 174 D CB -0.210 40.405 40.800 -0.307 0.000 0.953 174 D HN 0.422 nan 8.370 nan 0.000 0.478 175 F N 0.129 120.067 119.950 -0.021 0.000 2.641 175 F HA 0.170 4.668 4.527 -0.047 0.000 0.302 175 F C 0.186 175.978 175.800 -0.014 0.000 1.098 175 F CA -0.859 57.132 58.000 -0.015 0.000 1.318 175 F CB -1.109 37.884 39.000 -0.011 0.000 1.035 175 F HN -0.176 nan 8.300 nan 0.000 0.551 176 N N 0.468 119.256 118.700 0.147 0.000 2.721 176 N HA -0.232 4.480 4.740 -0.048 0.000 0.249 176 N C -0.618 174.932 175.510 0.068 0.000 1.072 176 N CA 0.222 53.317 53.050 0.075 0.000 0.710 176 N CB -1.719 36.803 38.487 0.057 0.000 0.993 176 N HN 0.218 nan 8.380 nan 0.000 0.547 177 L N -0.127 121.144 121.223 0.080 0.000 2.416 177 L HA 0.118 4.429 4.340 -0.048 0.000 0.272 177 L C 0.914 177.803 176.870 0.032 0.000 1.161 177 L CA 0.023 54.903 54.840 0.065 0.000 0.845 177 L CB 0.375 42.482 42.059 0.080 0.000 1.119 177 L HN 0.117 nan 8.230 nan 0.000 0.464 178 D N 3.296 123.709 120.400 0.022 0.000 2.713 178 D HA 0.287 4.898 4.640 -0.048 0.000 0.229 178 D C -0.933 175.370 176.300 0.005 0.000 1.136 178 D CA 0.210 54.215 54.000 0.009 0.000 1.010 178 D CB 0.338 41.140 40.800 0.003 0.000 1.084 178 D HN 0.159 nan 8.370 nan 0.000 0.495 179 V N 0.846 120.762 119.914 0.003 0.000 2.932 179 V HA 0.742 4.833 4.120 -0.048 0.000 0.307 179 V C -1.301 174.780 176.094 -0.022 0.000 1.147 179 V CA -0.804 61.493 62.300 -0.003 0.000 0.951 179 V CB 1.978 33.810 31.823 0.014 0.000 1.031 179 V HN 0.313 nan 8.190 nan 0.000 0.426 180 A N 5.351 128.144 122.820 -0.046 0.000 2.301 180 A HA 0.743 5.035 4.320 -0.048 0.000 0.298 180 A C -0.527 176.985 177.584 -0.120 0.000 1.185 180 A CA -0.399 51.593 52.037 -0.075 0.000 0.830 180 A CB 1.056 20.006 19.000 -0.082 0.000 1.112 180 A HN 1.165 nan 8.150 nan 0.000 0.508 181 V N 3.846 123.703 119.914 -0.096 0.000 2.385 181 V HA 0.271 4.362 4.120 -0.048 0.000 0.269 181 V C -0.057 175.948 176.094 -0.148 0.000 1.043 181 V CA -0.320 61.928 62.300 -0.087 0.000 0.906 181 V CB 1.051 32.855 31.823 -0.032 0.000 0.995 181 V HN 0.570 nan 8.190 nan 0.000 0.467 182 V N 4.562 124.306 119.914 -0.284 0.000 2.347 182 V HA 0.589 4.680 4.120 -0.048 0.000 0.280 182 V C 0.851 176.907 176.094 -0.063 0.000 1.021 182 V CA -0.397 61.738 62.300 -0.275 0.000 0.847 182 V CB 1.452 32.882 31.823 -0.655 0.000 0.990 182 V HN 0.930 nan 8.190 nan 0.000 0.444 183 G N 3.813 112.629 108.800 0.025 0.000 2.353 183 G HA2 0.527 4.459 3.960 -0.048 0.000 0.284 183 G HA3 0.527 4.459 3.960 -0.048 0.000 0.284 183 G C -0.685 174.297 174.900 0.138 0.000 1.172 183 G CA -0.248 44.914 45.100 0.104 0.000 0.854 183 G HN 0.542 nan 8.290 nan 0.000 0.485 184 V N 4.699 124.719 119.914 0.177 0.000 2.459 184 V HA 0.325 4.416 4.120 -0.048 0.000 0.295 184 V C -1.978 174.199 176.094 0.139 0.000 1.029 184 V CA -1.658 60.743 62.300 0.168 0.000 0.874 184 V CB 2.165 34.107 31.823 0.198 0.000 0.985 184 V HN 0.590 nan 8.190 nan 0.000 0.438 185 P HA 0.091 nan 4.420 nan 0.000 0.267 185 P C 0.012 177.368 177.300 0.092 0.000 1.200 185 P CA 0.054 63.213 63.100 0.099 0.000 0.772 185 P CB 0.165 31.911 31.700 0.077 0.000 0.855 186 T N 2.076 116.683 114.554 0.088 0.000 2.871 186 T HA 0.100 4.421 4.350 -0.048 0.000 0.296 186 T C 0.339 175.073 174.700 0.057 0.000 0.998 186 T CA -0.033 62.113 62.100 0.076 0.000 1.162 186 T CB -0.159 68.749 68.868 0.067 0.000 0.947 186 T HN 0.048 nan 8.240 nan 0.000 0.536 187 V N 5.804 125.752 119.914 0.056 0.000 2.498 187 V HA 0.392 4.483 4.120 -0.048 0.000 0.279 187 V C 0.608 176.714 176.094 0.019 0.000 1.048 187 V CA -0.469 61.857 62.300 0.044 0.000 0.967 187 V CB 0.977 32.837 31.823 0.062 0.000 0.988 187 V HN 0.726 nan 8.190 nan 0.000 0.473 188 R N 2.527 123.034 120.500 0.011 0.000 2.711 188 R HA 0.480 4.792 4.340 -0.048 0.000 0.284 188 R C -0.416 175.876 176.300 -0.012 0.000 0.968 188 R CA -0.913 55.184 56.100 -0.005 0.000 0.924 188 R CB 1.807 32.108 30.300 0.003 0.000 1.162 188 R HN 0.647 nan 8.270 nan 0.000 0.465 189 E N 0.755 120.939 120.200 -0.026 0.000 2.435 189 E HA -0.018 4.304 4.350 -0.048 0.000 0.256 189 E C 0.950 177.543 176.600 -0.013 0.000 1.245 189 E CA 0.248 56.634 56.400 -0.023 0.000 0.989 189 E CB 0.489 30.169 29.700 -0.034 0.000 0.983 189 E HN 0.761 nan 8.360 nan 0.000 0.480 190 A N 1.572 124.386 122.820 -0.011 0.000 1.948 190 A HA -0.225 4.066 4.320 -0.048 0.000 0.220 190 A C 1.403 178.982 177.584 -0.007 0.000 1.177 190 A CA 2.197 54.230 52.037 -0.007 0.000 0.636 190 A CB -0.472 18.524 19.000 -0.007 0.000 0.815 190 A HN 0.618 nan 8.150 nan 0.000 0.449 191 D N -2.694 117.699 120.400 -0.011 0.000 2.340 191 D HA 0.273 4.884 4.640 -0.048 0.000 0.220 191 D C 1.193 177.488 176.300 -0.009 0.000 1.039 191 D CA 1.162 55.156 54.000 -0.010 0.000 0.866 191 D CB -0.312 40.480 40.800 -0.013 0.000 0.913 191 D HN 0.811 nan 8.370 nan 0.000 0.523 192 G N 0.107 108.902 108.800 -0.008 0.000 2.238 192 G HA2 -0.240 3.692 3.960 -0.048 0.000 0.217 192 G HA3 -0.240 3.692 3.960 -0.048 0.000 0.217 192 G C -0.007 174.887 174.900 -0.010 0.000 0.996 192 G CA -0.054 45.043 45.100 -0.005 0.000 0.632 192 G HN 0.426 nan 8.290 nan 0.000 0.503 193 L N 2.558 123.770 121.223 -0.019 0.000 2.584 193 L HA 0.628 4.940 4.340 -0.048 0.000 0.272 193 L C 1.071 177.921 176.870 -0.035 0.000 1.195 193 L CA 0.340 55.164 54.840 -0.027 0.000 0.920 193 L CB 0.156 42.193 42.059 -0.037 0.000 1.173 193 L HN 1.008 nan 8.230 nan 0.000 0.489 194 A N 7.192 129.995 122.820 -0.029 0.000 2.520 194 A HA 0.223 4.514 4.320 -0.048 0.000 0.245 194 A C 0.490 178.025 177.584 -0.082 0.000 1.072 194 A CA -0.284 51.733 52.037 -0.032 0.000 0.761 194 A CB -0.269 18.727 19.000 -0.006 0.000 1.004 194 A HN 0.824 nan 8.150 nan 0.000 0.499 195 M N 2.380 121.906 119.600 -0.124 0.000 2.248 195 M HA 0.268 4.720 4.480 -0.048 0.000 0.345 195 M C 0.533 176.592 176.300 -0.402 0.000 1.243 195 M CA 0.770 55.885 55.300 -0.309 0.000 1.090 195 M CB 0.480 32.871 32.600 -0.347 0.000 1.683 195 M HN 0.817 nan 8.290 nan 0.000 0.450 196 S N 0.615 116.027 115.700 -0.481 0.000 2.543 196 S HA 0.272 4.714 4.470 -0.048 0.000 0.274 196 S C 0.630 175.140 174.600 -0.150 0.000 1.149 196 S CA -0.290 57.792 58.200 -0.196 0.000 0.866 196 S CB 1.354 64.528 63.200 -0.043 0.000 1.111 196 S HN 0.803 nan 8.310 nan 0.000 0.457 197 S N 3.060 118.815 115.700 0.091 0.000 2.442 197 S HA -0.072 4.370 4.470 -0.048 0.000 0.236 197 S C 1.594 176.095 174.600 -0.166 0.000 1.007 197 S CA 0.383 58.591 58.200 0.013 0.000 0.965 197 S CB -0.363 62.858 63.200 0.036 0.000 0.773 197 S HN 0.682 nan 8.310 nan 0.000 0.504 198 R N 2.019 122.484 120.500 -0.057 0.000 2.148 198 R HA 0.133 4.445 4.340 -0.048 0.000 0.227 198 R C 1.447 177.677 176.300 -0.116 0.000 1.103 198 R CA 0.805 56.900 56.100 -0.008 0.000 0.983 198 R CB -1.223 29.133 30.300 0.094 0.000 0.874 198 R HN 0.481 nan 8.270 nan 0.000 0.451 199 N N 1.391 120.002 118.700 -0.149 0.000 2.289 199 N HA -0.165 4.546 4.740 -0.048 0.000 0.184 199 N C 1.690 177.087 175.510 -0.188 0.000 1.016 199 N CA 1.026 53.995 53.050 -0.134 0.000 0.872 199 N CB -0.316 38.089 38.487 -0.136 0.000 0.973 199 N HN 0.437 nan 8.380 nan 0.000 0.433 200 R N -0.220 120.070 120.500 -0.350 0.000 2.241 200 R HA -0.094 4.217 4.340 -0.048 0.000 0.224 200 R C 0.560 176.650 176.300 -0.351 0.000 1.101 200 R CA 1.063 56.927 56.100 -0.394 0.000 0.995 200 R CB -0.471 29.530 30.300 -0.499 0.000 0.870 200 R HN 0.221 nan 8.270 nan 0.000 0.463 201 Y N 1.131 121.413 120.300 -0.029 0.000 2.466 201 Y HA 0.312 4.833 4.550 -0.048 0.000 0.272 201 Y C 0.458 176.346 175.900 -0.021 0.000 1.169 201 Y CA -0.665 57.421 58.100 -0.024 0.000 1.285 201 Y CB 0.132 38.578 38.460 -0.023 0.000 1.078 201 Y HN -0.082 nan 8.280 nan 0.000 0.523 202 L N 2.389 123.651 121.223 0.065 0.000 2.278 202 L HA 0.207 4.519 4.340 -0.048 0.000 0.287 202 L C 0.119 177.000 176.870 0.019 0.000 1.072 202 L CA -0.832 54.028 54.840 0.033 0.000 0.819 202 L CB 0.309 42.369 42.059 0.001 0.000 1.176 202 L HN 0.161 nan 8.230 nan 0.000 0.435 203 D N 3.710 124.125 120.400 0.024 0.000 2.371 203 D HA 0.116 4.728 4.640 -0.048 0.000 0.242 203 D C -1.893 174.408 176.300 0.003 0.000 1.218 203 D CA -1.747 52.262 54.000 0.014 0.000 0.945 203 D CB 0.260 41.070 40.800 0.016 0.000 1.137 203 D HN 0.131 nan 8.370 nan 0.000 0.464 204 P HA -0.235 nan 4.420 nan 0.000 0.218 204 P C 1.155 178.452 177.300 -0.005 0.000 1.154 204 P CA 2.812 65.910 63.100 -0.005 0.000 0.872 204 P CB -0.083 31.614 31.700 -0.004 0.000 0.790 205 A N -0.752 122.067 122.820 -0.002 0.000 1.872 205 A HA -0.232 4.060 4.320 -0.048 0.000 0.214 205 A C 2.252 179.834 177.584 -0.003 0.000 1.187 205 A CA 1.550 53.586 52.037 -0.003 0.000 0.614 205 A CB -1.293 17.706 19.000 -0.001 0.000 0.826 205 A HN 0.177 nan 8.150 nan 0.000 0.442 206 Q N -1.135 118.665 119.800 -0.001 0.000 2.124 206 Q HA -0.195 4.117 4.340 -0.048 0.000 0.202 206 Q C 2.294 178.291 176.000 -0.005 0.000 0.977 206 Q CA 1.600 57.403 55.803 -0.001 0.000 0.850 206 Q CB -0.151 28.591 28.738 0.007 0.000 0.901 206 Q HN 0.553 nan 8.270 nan 0.000 0.429 207 R N 0.969 121.464 120.500 -0.007 0.000 2.081 207 R HA -0.105 4.206 4.340 -0.048 0.000 0.235 207 R C 1.905 178.197 176.300 -0.014 0.000 1.131 207 R CA 1.691 57.783 56.100 -0.014 0.000 0.960 207 R CB -0.697 29.592 30.300 -0.018 0.000 0.856 207 R HN 0.235 nan 8.270 nan 0.000 0.436 208 A N 0.321 123.134 122.820 -0.011 0.000 1.877 208 A HA -0.002 4.289 4.320 -0.048 0.000 0.216 208 A C 2.392 179.969 177.584 -0.011 0.000 1.186 208 A CA 1.748 53.779 52.037 -0.011 0.000 0.620 208 A CB -1.143 17.852 19.000 -0.009 0.000 0.822 208 A HN 0.485 nan 8.150 nan 0.000 0.443 209 A N -0.232 122.582 122.820 -0.010 0.000 2.019 209 A HA 0.169 4.460 4.320 -0.048 0.000 0.219 209 A C 2.390 179.967 177.584 -0.012 0.000 1.164 209 A CA 1.901 53.932 52.037 -0.010 0.000 0.644 209 A CB -0.843 18.152 19.000 -0.009 0.000 0.805 209 A HN 1.077 nan 8.150 nan 0.000 0.449 210 A N -0.705 122.107 122.820 -0.014 0.000 2.015 210 A HA 0.023 4.315 4.320 -0.048 0.000 0.219 210 A C 2.158 179.732 177.584 -0.017 0.000 1.163 210 A CA 1.398 53.425 52.037 -0.016 0.000 0.646 210 A CB -0.912 18.077 19.000 -0.019 0.000 0.806 210 A HN 0.763 nan 8.150 nan 0.000 0.448 211 V N -0.074 119.831 119.914 -0.015 0.000 2.688 211 V HA -0.228 3.863 4.120 -0.048 0.000 0.256 211 V C 2.620 178.707 176.094 -0.011 0.000 1.084 211 V CA 2.016 64.308 62.300 -0.013 0.000 1.103 211 V CB -0.756 31.059 31.823 -0.013 0.000 0.688 211 V HN 0.610 nan 8.190 nan 0.000 0.480 212 A N -0.530 122.283 122.820 -0.011 0.000 2.019 212 A HA -0.150 4.142 4.320 -0.048 0.000 0.219 212 A C 2.019 179.597 177.584 -0.010 0.000 1.164 212 A CA 1.946 53.977 52.037 -0.010 0.000 0.644 212 A CB -0.486 18.508 19.000 -0.011 0.000 0.805 212 A HN 0.530 nan 8.150 nan 0.000 0.449 213 L N 0.517 121.732 121.223 -0.013 0.000 1.976 213 L HA -0.190 4.121 4.340 -0.048 0.000 0.209 213 L C 3.089 179.956 176.870 -0.006 0.000 1.071 213 L CA 2.529 57.361 54.840 -0.014 0.000 0.746 213 L CB -0.751 41.296 42.059 -0.020 0.000 0.890 213 L HN 0.558 nan 8.230 nan 0.000 0.432 214 S N -0.938 114.760 115.700 -0.004 0.000 2.387 214 S HA -0.104 4.338 4.470 -0.048 0.000 0.226 214 S C 2.161 176.766 174.600 0.008 0.000 1.026 214 S CA 0.671 58.873 58.200 0.003 0.000 0.972 214 S CB -0.861 62.340 63.200 0.001 0.000 0.814 214 S HN 0.323 nan 8.310 nan 0.000 0.477 215 A N 2.456 125.278 122.820 0.003 0.000 1.892 215 A HA 0.111 4.402 4.320 -0.048 0.000 0.218 215 A C 2.552 180.143 177.584 0.012 0.000 1.188 215 A CA 2.146 54.186 52.037 0.005 0.000 0.631 215 A CB -1.555 17.443 19.000 -0.002 0.000 0.822 215 A HN 0.876 nan 8.150 nan 0.000 0.447 216 A N -0.502 122.323 122.820 0.008 0.000 1.898 216 A HA 0.015 4.306 4.320 -0.048 0.000 0.216 216 A C 2.185 179.779 177.584 0.017 0.000 1.181 216 A CA 1.473 53.516 52.037 0.011 0.000 0.620 216 A CB -0.588 18.414 19.000 0.004 0.000 0.819 216 A HN 0.475 nan 8.150 nan 0.000 0.442 217 L N -0.088 121.144 121.223 0.015 0.000 2.056 217 L HA -0.152 4.159 4.340 -0.048 0.000 0.207 217 L C 3.024 179.913 176.870 0.032 0.000 1.078 217 L CA 1.817 56.666 54.840 0.014 0.000 0.749 217 L CB -0.943 41.119 42.059 0.005 0.000 0.901 217 L HN 0.648 nan 8.230 nan 0.000 0.433 218 T N -2.542 112.043 114.554 0.053 0.000 2.821 218 T HA -0.070 4.251 4.350 -0.048 0.000 0.267 218 T C 1.978 176.791 174.700 0.187 0.000 1.046 218 T CA 0.842 63.014 62.100 0.120 0.000 1.139 218 T CB -0.319 68.615 68.868 0.110 0.000 0.871 218 T HN 0.275 nan 8.240 nan 0.000 0.454 219 A N 2.242 125.121 122.820 0.098 0.000 1.865 219 A HA 0.240 4.531 4.320 -0.048 0.000 0.217 219 A C 2.899 180.537 177.584 0.090 0.000 1.191 219 A CA 2.242 54.332 52.037 0.087 0.000 0.623 219 A CB -1.575 17.448 19.000 0.039 0.000 0.826 219 A HN 0.812 nan 8.150 nan 0.000 0.444 220 A N -0.188 122.663 122.820 0.052 0.000 1.908 220 A HA 0.079 4.370 4.320 -0.048 0.000 0.218 220 A C 2.514 180.103 177.584 0.008 0.000 1.181 220 A CA 2.407 54.460 52.037 0.026 0.000 0.627 220 A CB -1.100 17.907 19.000 0.011 0.000 0.818 220 A HN 1.194 nan 8.150 nan 0.000 0.445 221 A N -1.354 121.463 122.820 -0.005 0.000 1.972 221 A HA -0.197 4.095 4.320 -0.048 0.000 0.219 221 A C 2.033 179.490 177.584 -0.211 0.000 1.169 221 A CA 1.601 53.573 52.037 -0.108 0.000 0.635 221 A CB -0.842 18.075 19.000 -0.139 0.000 0.810 221 A HN 0.722 nan 8.150 nan 0.000 0.446 222 H N -1.008 118.057 119.070 -0.007 0.000 2.415 222 H HA 0.118 4.646 4.556 -0.047 0.000 0.297 222 H C 2.491 177.816 175.328 -0.005 0.000 1.048 222 H CA 1.119 57.163 56.048 -0.005 0.000 1.365 222 H CB -0.226 29.534 29.762 -0.004 0.000 1.421 222 H HN 0.534 nan 8.280 nan 0.000 0.533 223 A N 1.286 124.161 122.820 0.091 0.000 2.067 223 A HA 0.005 4.296 4.320 -0.048 0.000 0.219 223 A C 2.515 180.109 177.584 0.017 0.000 1.158 223 A CA 1.074 53.139 52.037 0.046 0.000 0.661 223 A CB -0.498 18.524 19.000 0.036 0.000 0.801 223 A HN 0.399 nan 8.150 nan 0.000 0.452 224 A N 0.012 122.829 122.820 -0.004 0.000 2.172 224 A HA -0.014 4.277 4.320 -0.048 0.000 0.216 224 A C 2.256 179.829 177.584 -0.018 0.000 1.154 224 A CA 1.956 53.982 52.037 -0.019 0.000 0.701 224 A CB -1.256 17.720 19.000 -0.039 0.000 0.789 224 A HN 0.763 nan 8.150 nan 0.000 0.465 225 T N -2.280 112.267 114.554 -0.012 0.000 2.803 225 T HA -0.035 4.287 4.350 -0.048 0.000 0.269 225 T C 1.612 176.311 174.700 -0.002 0.000 1.052 225 T CA 1.478 63.575 62.100 -0.006 0.000 1.136 225 T CB -0.445 68.425 68.868 0.003 0.000 0.864 225 T HN 0.611 nan 8.240 nan 0.000 0.467 226 A N 1.019 123.840 122.820 0.003 0.000 2.251 226 A HA 0.625 4.917 4.320 -0.048 0.000 0.209 226 A C 1.307 178.891 177.584 0.000 0.000 1.187 226 A CA 0.365 52.404 52.037 0.003 0.000 0.823 226 A CB -0.954 18.051 19.000 0.007 0.000 0.846 226 A HN 1.453 nan 8.150 nan 0.000 0.486 227 G N -2.793 106.005 108.800 -0.004 0.000 2.541 227 G HA2 0.300 4.231 3.960 -0.048 0.000 0.686 227 G HA3 0.300 4.231 3.960 -0.048 0.000 0.686 227 G C 0.741 175.637 174.900 -0.006 0.000 1.286 227 G CA -0.197 44.900 45.100 -0.005 0.000 0.894 227 G HN 1.192 nan 8.290 nan 0.000 0.575 228 A N -0.751 122.065 122.820 -0.006 0.000 1.877 228 A HA -0.028 4.264 4.320 -0.048 0.000 0.216 228 A C 2.335 179.918 177.584 -0.002 0.000 1.186 228 A CA 2.842 54.875 52.037 -0.006 0.000 0.620 228 A CB -0.597 18.398 19.000 -0.007 0.000 0.822 228 A HN 1.386 nan 8.150 nan 0.000 0.443 229 Q N -0.199 119.601 119.800 -0.001 0.000 2.096 229 Q HA -0.070 4.241 4.340 -0.048 0.000 0.204 229 Q C 2.061 178.063 176.000 0.004 0.000 0.982 229 Q CA 2.249 58.053 55.803 0.002 0.000 0.850 229 Q CB -0.592 28.147 28.738 0.002 0.000 0.901 229 Q HN 0.574 nan 8.270 nan 0.000 0.422 230 A N 0.213 123.035 122.820 0.003 0.000 1.877 230 A HA -0.053 4.238 4.320 -0.048 0.000 0.216 230 A C 2.300 179.888 177.584 0.008 0.000 1.186 230 A CA 1.922 53.963 52.037 0.006 0.000 0.620 230 A CB -1.288 17.716 19.000 0.006 0.000 0.822 230 A HN 0.523 nan 8.150 nan 0.000 0.443 231 A N -0.206 122.617 122.820 0.005 0.000 1.865 231 A HA -0.104 4.188 4.320 -0.048 0.000 0.217 231 A C 2.209 179.798 177.584 0.007 0.000 1.191 231 A CA 1.649 53.689 52.037 0.005 0.000 0.623 231 A CB -0.730 18.266 19.000 -0.005 0.000 0.826 231 A HN 0.473 nan 8.150 nan 0.000 0.444 232 L N -0.646 120.581 121.223 0.006 0.000 2.046 232 L HA -0.192 4.119 4.340 -0.048 0.000 0.208 232 L C 2.053 178.930 176.870 0.011 0.000 1.077 232 L CA 1.494 56.340 54.840 0.009 0.000 0.747 232 L CB -0.617 41.448 42.059 0.009 0.000 0.896 232 L HN 0.318 nan 8.230 nan 0.000 0.432 233 D N -0.048 120.358 120.400 0.009 0.000 2.183 233 D HA -0.104 4.507 4.640 -0.048 0.000 0.203 233 D C 2.216 178.521 176.300 0.010 0.000 0.969 233 D CA 1.285 55.290 54.000 0.009 0.000 0.842 233 D CB -0.017 40.787 40.800 0.008 0.000 0.957 233 D HN 0.288 nan 8.370 nan 0.000 0.484 234 A N 1.119 123.946 122.820 0.011 0.000 1.877 234 A HA -0.048 4.244 4.320 -0.048 0.000 0.216 234 A C 2.317 179.909 177.584 0.013 0.000 1.186 234 A CA 2.190 54.235 52.037 0.013 0.000 0.620 234 A CB -0.812 18.199 19.000 0.020 0.000 0.822 234 A HN 0.225 nan 8.150 nan 0.000 0.443 235 A N -0.110 122.718 122.820 0.013 0.000 1.883 235 A HA -0.202 4.090 4.320 -0.048 0.000 0.217 235 A C 2.200 179.790 177.584 0.009 0.000 1.186 235 A CA 2.278 54.322 52.037 0.012 0.000 0.624 235 A CB -0.497 18.511 19.000 0.013 0.000 0.822 235 A HN 0.495 nan 8.150 nan 0.000 0.444 236 R N 0.025 120.531 120.500 0.010 0.000 2.096 236 R HA -0.044 4.267 4.340 -0.048 0.000 0.235 236 R C 2.091 178.394 176.300 0.005 0.000 1.127 236 R CA 1.857 57.962 56.100 0.008 0.000 0.968 236 R CB -0.688 29.618 30.300 0.010 0.000 0.861 236 R HN 0.413 nan 8.270 nan 0.000 0.440 237 A N -0.374 122.449 122.820 0.005 0.000 1.930 237 A HA -0.058 4.233 4.320 -0.048 0.000 0.217 237 A C 2.268 179.853 177.584 0.002 0.000 1.175 237 A CA 1.573 53.612 52.037 0.003 0.000 0.627 237 A CB -0.550 18.453 19.000 0.004 0.000 0.815 237 A HN 0.190 nan 8.150 nan 0.000 0.443 238 V N 0.061 119.976 119.914 0.002 0.000 2.307 238 V HA -0.250 3.842 4.120 -0.048 0.000 0.245 238 V C 2.568 178.660 176.094 -0.002 0.000 1.045 238 V CA 1.966 64.266 62.300 0.000 0.000 1.024 238 V CB -0.795 31.029 31.823 0.002 0.000 0.651 238 V HN 0.561 nan 8.190 nan 0.000 0.449 239 L N -0.188 121.034 121.223 -0.002 0.000 2.017 239 L HA -0.195 4.116 4.340 -0.048 0.000 0.208 239 L C 2.355 179.222 176.870 -0.005 0.000 1.073 239 L CA 1.656 56.493 54.840 -0.006 0.000 0.745 239 L CB -0.804 41.251 42.059 -0.007 0.000 0.894 239 L HN 0.304 nan 8.230 nan 0.000 0.432 240 D N 0.222 120.621 120.400 -0.003 0.000 2.182 240 D HA -0.159 4.453 4.640 -0.048 0.000 0.201 240 D C 2.049 178.348 176.300 -0.003 0.000 0.986 240 D CA 1.469 55.468 54.000 -0.002 0.000 0.847 240 D CB -0.028 40.772 40.800 0.000 0.000 0.942 240 D HN 0.349 nan 8.370 nan 0.000 0.467 241 A N -0.102 122.716 122.820 -0.003 0.000 2.238 241 A HA 0.403 4.694 4.320 -0.048 0.000 0.208 241 A C 1.072 178.653 177.584 -0.005 0.000 1.177 241 A CA 0.391 52.426 52.037 -0.003 0.000 0.804 241 A CB -0.000 18.998 19.000 -0.003 0.000 0.823 241 A HN 0.151 nan 8.150 nan 0.000 0.482 242 A N 1.764 124.581 122.820 -0.006 0.000 2.260 242 A HA 0.600 4.891 4.320 -0.048 0.000 0.308 242 A C -2.564 175.016 177.584 -0.007 0.000 1.254 242 A CA -1.709 50.324 52.037 -0.007 0.000 0.874 242 A CB 0.130 19.125 19.000 -0.009 0.000 1.153 242 A HN 0.208 nan 8.150 nan 0.000 0.527 243 P HA 0.261 nan 4.420 nan 0.000 0.276 243 P C 0.706 178.002 177.300 -0.007 0.000 1.264 243 P CA 1.115 64.211 63.100 -0.006 0.000 0.769 243 P CB 0.749 32.446 31.700 -0.005 0.000 0.840 244 G N 2.190 110.986 108.800 -0.007 0.000 2.198 244 G HA2 -0.173 3.758 3.960 -0.048 0.000 0.257 244 G HA3 -0.173 3.758 3.960 -0.048 0.000 0.257 244 G C -0.171 174.723 174.900 -0.010 0.000 1.042 244 G CA -0.256 44.840 45.100 -0.007 0.000 0.791 244 G HN 0.517 nan 8.290 nan 0.000 0.502 245 V N 0.377 120.284 119.914 -0.012 0.000 2.370 245 V HA 0.745 4.836 4.120 -0.048 0.000 0.283 245 V C 0.631 176.714 176.094 -0.018 0.000 1.023 245 V CA -0.173 62.117 62.300 -0.017 0.000 0.857 245 V CB 1.575 33.387 31.823 -0.019 0.000 0.985 245 V HN 1.143 nan 8.190 nan 0.000 0.443 246 A N 5.443 128.250 122.820 -0.023 0.000 2.256 246 A HA 0.689 4.980 4.320 -0.048 0.000 0.317 246 A C -0.356 177.206 177.584 -0.038 0.000 1.318 246 A CA -0.455 51.568 52.037 -0.023 0.000 0.894 246 A CB 0.762 19.751 19.000 -0.019 0.000 1.165 246 A HN 0.641 nan 8.150 nan 0.000 0.525 247 V N 3.789 123.682 119.914 -0.036 0.000 2.470 247 V HA 0.047 4.138 4.120 -0.048 0.000 0.276 247 V C 0.558 176.621 176.094 -0.052 0.000 1.040 247 V CA 0.133 62.400 62.300 -0.054 0.000 1.008 247 V CB 0.684 32.488 31.823 -0.031 0.000 0.990 247 V HN 0.947 nan 8.190 nan 0.000 0.477 248 D N 3.032 123.370 120.400 -0.103 0.000 2.149 248 D HA 0.050 4.661 4.640 -0.048 0.000 0.206 248 D C 0.152 176.462 176.300 0.017 0.000 0.967 248 D CA 1.611 55.572 54.000 -0.064 0.000 0.848 248 D CB 0.198 40.935 40.800 -0.106 0.000 0.998 248 D HN 0.712 nan 8.370 nan 0.000 0.474 249 Y N -1.242 119.065 120.300 0.011 0.000 2.597 249 Y HA 0.622 5.142 4.550 -0.049 0.000 0.340 249 Y C -1.678 174.227 175.900 0.010 0.000 1.097 249 Y CA -1.796 56.311 58.100 0.012 0.000 1.037 249 Y CB 1.162 39.632 38.460 0.017 0.000 1.305 249 Y HN -0.211 nan 8.280 nan 0.000 0.463 250 L N 2.271 123.658 121.223 0.274 0.000 2.504 250 L HA 0.613 4.924 4.340 -0.048 0.000 0.265 250 L C -1.589 175.379 176.870 0.164 0.000 0.975 250 L CA -0.199 54.759 54.840 0.196 0.000 0.864 250 L CB 1.718 43.826 42.059 0.082 0.000 1.212 250 L HN 0.858 nan 8.230 nan 0.000 0.416 251 E N 3.967 124.265 120.200 0.162 0.000 2.272 251 E HA 0.471 4.792 4.350 -0.048 0.000 0.269 251 E C -1.730 174.883 176.600 0.021 0.000 0.877 251 E CA -1.036 55.397 56.400 0.054 0.000 0.755 251 E CB 2.970 32.655 29.700 -0.026 0.000 1.192 251 E HN 0.453 nan 8.360 nan 0.000 0.422 252 L N 3.371 124.595 121.223 0.001 0.000 2.287 252 L HA 0.455 4.766 4.340 -0.048 0.000 0.287 252 L C -0.840 176.017 176.870 -0.022 0.000 1.022 252 L CA 0.028 54.859 54.840 -0.014 0.000 0.814 252 L CB 0.560 42.612 42.059 -0.011 0.000 1.217 252 L HN 0.473 nan 8.230 nan 0.000 0.420 253 R N 2.517 123.000 120.500 -0.029 0.000 2.867 253 R HA 0.341 4.652 4.340 -0.048 0.000 0.268 253 R C -1.214 175.077 176.300 -0.016 0.000 1.014 253 R CA -1.128 54.958 56.100 -0.022 0.000 0.946 253 R CB 1.616 31.905 30.300 -0.019 0.000 1.208 253 R HN 0.704 nan 8.270 nan 0.000 0.477 254 D N 0.654 121.050 120.400 -0.007 0.000 2.419 254 D HA -0.052 4.559 4.640 -0.048 0.000 0.236 254 D C 1.539 177.860 176.300 0.034 0.000 1.165 254 D CA 0.027 54.029 54.000 0.003 0.000 0.882 254 D CB 0.725 41.525 40.800 -0.001 0.000 1.201 254 D HN 0.528 nan 8.370 nan 0.000 0.443 255 I N -0.066 120.531 120.570 0.046 0.000 2.530 255 I HA 0.020 4.161 4.170 -0.048 0.000 0.257 255 I C 1.593 177.812 176.117 0.171 0.000 1.179 255 I CA 1.415 62.788 61.300 0.122 0.000 1.440 255 I CB -0.322 37.739 38.000 0.102 0.000 1.087 255 I HN 0.354 nan 8.210 nan 0.000 0.440 256 G N 0.333 109.173 108.800 0.067 0.000 3.088 256 G HA2 0.319 4.250 3.960 -0.048 0.000 0.217 256 G HA3 0.319 4.250 3.960 -0.048 0.000 0.217 256 G C 1.069 175.966 174.900 -0.006 0.000 1.159 256 G CA 0.123 45.228 45.100 0.009 0.000 0.760 256 G HN 0.502 nan 8.290 nan 0.000 0.550 257 L N -1.777 119.466 121.223 0.033 0.000 4.988 257 L HA -0.217 4.094 4.340 -0.048 0.000 0.439 257 L C 1.687 178.536 176.870 -0.035 0.000 1.080 257 L CA 0.461 55.305 54.840 0.007 0.000 1.018 257 L CB -1.782 40.281 42.059 0.007 0.000 1.945 257 L HN 0.371 nan 8.230 nan 0.000 0.782 258 G N 0.142 108.919 108.800 -0.039 0.000 2.574 258 G HA2 0.499 4.430 3.960 -0.048 0.000 0.248 258 G HA3 0.499 4.430 3.960 -0.048 0.000 0.248 258 G C -1.903 172.974 174.900 -0.038 0.000 1.422 258 G CA 0.115 45.185 45.100 -0.050 0.000 1.051 258 G HN 0.106 nan 8.290 nan 0.000 0.560 259 P HA 0.156 nan 4.420 nan 0.000 0.262 259 P C -0.718 176.568 177.300 -0.024 0.000 1.647 259 P CA 0.572 63.655 63.100 -0.029 0.000 0.865 259 P CB -0.331 31.352 31.700 -0.029 0.000 1.834 260 M N 1.394 120.980 119.600 -0.022 0.000 2.501 260 M HA 0.459 4.910 4.480 -0.048 0.000 0.293 260 M C -2.450 173.840 176.300 -0.016 0.000 1.192 260 M CA -2.247 53.042 55.300 -0.018 0.000 0.886 260 M CB 2.920 35.510 32.600 -0.017 0.000 1.710 260 M HN -0.174 nan 8.290 nan 0.000 0.457 261 P HA 0.269 nan 4.420 nan 0.000 0.276 261 P C -1.274 176.018 177.300 -0.012 0.000 1.244 261 P CA -0.662 62.430 63.100 -0.013 0.000 0.801 261 P CB 0.640 32.334 31.700 -0.011 0.000 1.006 262 L N 2.131 123.347 121.223 -0.012 0.000 2.410 262 L HA 0.134 4.446 4.340 -0.048 0.000 0.273 262 L C 1.162 178.025 176.870 -0.012 0.000 1.152 262 L CA 0.336 55.169 54.840 -0.013 0.000 0.855 262 L CB -0.281 41.769 42.059 -0.015 0.000 1.129 262 L HN 0.579 nan 8.230 nan 0.000 0.463 263 N N 2.509 121.203 118.700 -0.011 0.000 2.514 263 N HA 0.253 4.964 4.740 -0.048 0.000 0.232 263 N C 1.164 176.667 175.510 -0.012 0.000 1.107 263 N CA 0.012 53.056 53.050 -0.011 0.000 1.174 263 N CB -0.253 38.228 38.487 -0.009 0.000 1.545 263 N HN 0.558 nan 8.380 nan 0.000 0.591 264 G N 0.087 108.879 108.800 -0.013 0.000 2.570 264 G HA2 0.147 4.079 3.960 -0.048 0.000 0.209 264 G HA3 0.147 4.079 3.960 -0.048 0.000 0.209 264 G C 0.192 175.080 174.900 -0.019 0.000 1.168 264 G CA -0.059 45.032 45.100 -0.015 0.000 0.831 264 G HN 0.375 nan 8.290 nan 0.000 0.564 265 S N 0.305 115.995 115.700 -0.017 0.000 2.513 265 S HA 0.634 5.075 4.470 -0.048 0.000 0.276 265 S C 0.311 174.898 174.600 -0.021 0.000 1.254 265 S CA -0.028 58.161 58.200 -0.019 0.000 1.053 265 S CB 1.319 64.513 63.200 -0.010 0.000 0.958 265 S HN 0.665 nan 8.310 nan 0.000 0.491 266 G N 1.818 110.597 108.800 -0.035 0.000 2.749 266 G HA2 0.698 4.629 3.960 -0.048 0.000 0.300 266 G HA3 0.698 4.629 3.960 -0.048 0.000 0.300 266 G C -1.691 173.156 174.900 -0.088 0.000 1.352 266 G CA -0.787 44.286 45.100 -0.045 0.000 0.789 266 G HN 0.519 nan 8.290 nan 0.000 0.509 267 R N -0.989 119.440 120.500 -0.118 0.000 2.575 267 R HA 0.669 4.980 4.340 -0.048 0.000 0.293 267 R C -1.669 174.544 176.300 -0.145 0.000 0.983 267 R CA -0.648 55.317 56.100 -0.226 0.000 0.887 267 R CB 1.699 31.714 30.300 -0.475 0.000 1.184 267 R HN 0.532 nan 8.270 nan 0.000 0.445 268 L N 5.199 126.347 121.223 -0.126 0.000 2.296 268 L HA 0.631 4.942 4.340 -0.048 0.000 0.286 268 L C -1.778 175.072 176.870 -0.033 0.000 1.023 268 L CA -0.367 54.440 54.840 -0.055 0.000 0.812 268 L CB 1.304 43.341 42.059 -0.035 0.000 1.223 268 L HN 0.613 nan 8.230 nan 0.000 0.421 269 L N 5.810 127.059 121.223 0.043 0.000 2.386 269 L HA 0.777 5.088 4.340 -0.048 0.000 0.271 269 L C -0.672 176.339 176.870 0.236 0.000 0.993 269 L CA -0.638 54.284 54.840 0.136 0.000 0.819 269 L CB 1.995 44.173 42.059 0.197 0.000 1.294 269 L HN 0.409 nan 8.230 nan 0.000 0.414 270 V N 1.658 121.658 119.914 0.143 0.000 2.789 270 V HA 0.968 5.059 4.120 -0.048 0.000 0.311 270 V C -1.145 174.800 176.094 -0.247 0.000 1.073 270 V CA -0.234 62.056 62.300 -0.016 0.000 0.921 270 V CB 1.964 33.770 31.823 -0.028 0.000 1.009 270 V HN 0.900 nan 8.190 nan 0.000 0.426 271 A N 4.908 127.339 122.820 -0.648 0.000 2.374 271 A HA 1.030 5.321 4.320 -0.048 0.000 0.305 271 A C -0.525 176.836 177.584 -0.372 0.000 1.053 271 A CA 0.013 51.699 52.037 -0.586 0.000 0.726 271 A CB 1.715 20.126 19.000 -0.982 0.000 1.229 271 A HN 2.084 nan 8.150 nan 0.000 0.431 272 A N 2.142 124.841 122.820 -0.202 0.000 2.539 272 A HA 0.849 5.141 4.320 -0.048 0.000 0.296 272 A C -0.594 176.941 177.584 -0.080 0.000 1.073 272 A CA -0.727 51.236 52.037 -0.123 0.000 0.700 272 A CB 1.310 20.258 19.000 -0.086 0.000 1.296 272 A HN 0.796 nan 8.150 nan 0.000 0.405 273 R N 0.297 120.763 120.500 -0.057 0.000 2.338 273 R HA 0.573 4.884 4.340 -0.048 0.000 0.317 273 R C -1.562 174.725 176.300 -0.022 0.000 0.968 273 R CA -0.476 55.604 56.100 -0.033 0.000 0.849 273 R CB 1.317 31.601 30.300 -0.028 0.000 1.128 273 R HN 0.504 nan 8.270 nan 0.000 0.448 274 L N 3.494 124.711 121.223 -0.011 0.000 2.313 274 L HA 0.344 4.656 4.340 -0.048 0.000 0.273 274 L C 0.968 177.839 176.870 0.003 0.000 1.028 274 L CA 0.305 55.143 54.840 -0.004 0.000 0.871 274 L CB 1.393 43.452 42.059 -0.000 0.000 1.242 274 L HN 0.982 nan 8.230 nan 0.000 0.434 275 G N 2.207 111.007 108.800 -0.002 0.000 2.565 275 G HA2 -0.411 3.520 3.960 -0.048 0.000 0.295 275 G HA3 -0.411 3.520 3.960 -0.048 0.000 0.295 275 G C 0.827 175.724 174.900 -0.005 0.000 1.165 275 G CA 0.581 45.680 45.100 -0.002 0.000 0.977 275 G HN 0.595 nan 8.290 nan 0.000 0.546 276 T N -1.643 112.907 114.554 -0.007 0.000 3.081 276 T HA 0.396 4.717 4.350 -0.048 0.000 0.250 276 T C 1.027 175.724 174.700 -0.006 0.000 1.100 276 T CA 1.495 63.586 62.100 -0.015 0.000 1.038 276 T CB 0.057 68.905 68.868 -0.033 0.000 0.962 276 T HN 0.778 nan 8.240 nan 0.000 0.516 277 T N 3.039 117.602 114.554 0.016 0.000 2.761 277 T HA 0.359 4.680 4.350 -0.048 0.000 0.296 277 T C -0.178 174.537 174.700 0.025 0.000 0.934 277 T CA -0.510 61.618 62.100 0.046 0.000 1.091 277 T CB 1.122 70.043 68.868 0.087 0.000 0.896 277 T HN 0.255 nan 8.240 nan 0.000 0.515 278 R N 3.717 124.231 120.500 0.024 0.000 2.255 278 R HA 0.529 4.840 4.340 -0.048 0.000 0.326 278 R C -0.887 175.413 176.300 -0.000 0.000 0.986 278 R CA -0.529 55.568 56.100 -0.005 0.000 0.847 278 R CB 0.386 30.675 30.300 -0.017 0.000 1.111 278 R HN 0.582 nan 8.270 nan 0.000 0.452 279 L N 5.624 126.833 121.223 -0.024 0.000 2.334 279 L HA 0.563 4.874 4.340 -0.048 0.000 0.273 279 L C -0.558 176.286 176.870 -0.043 0.000 1.013 279 L CA -0.984 53.845 54.840 -0.019 0.000 0.816 279 L CB 1.743 43.791 42.059 -0.019 0.000 1.278 279 L HN 0.459 nan 8.230 nan 0.000 0.431 280 L N 1.467 122.684 121.223 -0.010 0.000 2.341 280 L HA 0.699 5.011 4.340 -0.048 0.000 0.267 280 L C -1.197 175.685 176.870 0.020 0.000 1.009 280 L CA -0.585 54.256 54.840 0.002 0.000 0.819 280 L CB 2.201 44.297 42.059 0.062 0.000 1.323 280 L HN 0.527 nan 8.230 nan 0.000 0.425 281 D N 0.655 121.071 120.400 0.027 0.000 2.623 281 D HA 0.427 5.039 4.640 -0.048 0.000 0.241 281 D C -1.757 174.567 176.300 0.041 0.000 1.241 281 D CA -0.347 53.673 54.000 0.033 0.000 0.788 281 D CB 2.524 43.330 40.800 0.010 0.000 1.413 281 D HN 0.713 nan 8.370 nan 0.000 0.429 282 N N 0.542 119.257 118.700 0.024 0.000 2.825 282 N HA 0.716 5.427 4.740 -0.048 0.000 0.253 282 N C -1.664 173.809 175.510 -0.062 0.000 1.426 282 N CA -0.773 52.263 53.050 -0.024 0.000 0.851 282 N CB 1.904 40.356 38.487 -0.058 0.000 1.470 282 N HN 0.406 nan 8.380 nan 0.000 0.517 283 I N -0.552 119.951 120.570 -0.112 0.000 2.841 283 I HA 0.689 4.830 4.170 -0.048 0.000 0.298 283 I C -1.018 175.011 176.117 -0.147 0.000 1.304 283 I CA -1.065 60.176 61.300 -0.098 0.000 1.019 283 I CB 2.081 40.052 38.000 -0.048 0.000 1.282 283 I HN 0.953 nan 8.210 nan 0.000 0.432 284 A N 7.327 130.074 122.820 -0.122 0.000 2.520 284 A HA 0.486 4.777 4.320 -0.048 0.000 0.245 284 A C -0.605 176.924 177.584 -0.093 0.000 1.072 284 A CA 0.236 52.207 52.037 -0.110 0.000 0.761 284 A CB -0.126 18.833 19.000 -0.069 0.000 1.004 284 A HN 0.479 nan 8.150 nan 0.000 0.499 285 I N 2.427 122.944 120.570 -0.088 0.000 2.465 285 I HA 0.370 4.511 4.170 -0.048 0.000 0.291 285 I C -0.532 175.547 176.117 -0.062 0.000 1.014 285 I CA -0.402 60.853 61.300 -0.075 0.000 1.093 285 I CB 1.885 39.846 38.000 -0.064 0.000 1.267 285 I HN 0.600 nan 8.210 nan 0.000 0.431 286 E N 6.095 126.257 120.200 -0.064 0.000 2.185 286 E HA 0.418 4.740 4.350 -0.048 0.000 0.261 286 E C -0.581 175.993 176.600 -0.043 0.000 0.879 286 E CA -0.749 55.622 56.400 -0.049 0.000 0.756 286 E CB 2.615 32.286 29.700 -0.049 0.000 1.152 286 E HN 0.285 nan 8.360 nan 0.000 0.416 287 I N 1.256 121.807 120.570 -0.032 0.000 2.441 287 I HA 0.192 4.333 4.170 -0.048 0.000 0.287 287 I C 1.541 177.646 176.117 -0.021 0.000 1.049 287 I CA 0.424 61.709 61.300 -0.025 0.000 1.381 287 I CB 0.488 38.477 38.000 -0.020 0.000 1.409 287 I HN 0.819 nan 8.210 nan 0.000 0.523 288 G N 4.557 113.346 108.800 -0.018 0.000 2.189 288 G HA2 -0.248 3.683 3.960 -0.048 0.000 0.267 288 G HA3 -0.248 3.683 3.960 -0.048 0.000 0.267 288 G C 0.514 175.405 174.900 -0.015 0.000 0.975 288 G CA 0.571 45.663 45.100 -0.013 0.000 0.644 288 G HN 0.588 nan 8.290 nan 0.000 0.537 289 T N 0.000 114.540 114.554 -0.023 0.000 3.816 289 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 289 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 289 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658