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 3ioc_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAFHPGELNV YSAPGDVADV SRALRLTGRR VMLVPTMGAL HEGHLALVRA DATA SEQUENCE AKRVPGSVVV VSIFVNPMQX XXXXXXXXXX XTPDDDLAQL 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 AIEIG 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 0.000 177.340 177.300 0.067 0.000 1.155 4 P CA 0.000 63.128 63.100 0.046 0.000 0.800 4 P CB 0.000 31.679 31.700 -0.036 0.000 0.726 5 A N 2.236 125.130 122.820 0.123 0.000 2.290 5 A HA 0.720 5.005 4.320 -0.059 0.000 0.310 5 A C -1.054 176.565 177.584 0.058 0.000 1.202 5 A CA -0.504 51.541 52.037 0.014 0.000 0.837 5 A CB 0.715 19.663 19.000 -0.087 0.000 1.139 5 A HN 0.450 nan 8.150 nan 0.000 0.509 6 F N 4.358 124.182 119.950 -0.210 0.000 2.382 6 F HA 0.381 4.874 4.527 -0.058 0.000 0.361 6 F C -0.391 175.247 175.800 -0.269 0.000 1.109 6 F CA -0.806 57.119 58.000 -0.124 0.000 1.031 6 F CB 0.845 39.838 39.000 -0.013 0.000 1.234 6 F HN 0.607 nan 8.300 nan 0.000 0.445 7 H N 6.953 125.785 119.070 -0.396 0.000 2.820 7 H HA 0.290 4.810 4.556 -0.059 0.000 0.278 7 H C -2.388 172.537 175.328 -0.672 0.000 1.142 7 H CA -2.028 53.772 56.048 -0.413 0.000 1.346 7 H CB 0.489 30.130 29.762 -0.202 0.000 1.438 7 H HN 0.366 nan 8.280 nan 0.000 0.473 8 P HA 0.077 nan 4.420 nan 0.000 0.272 8 P C 1.180 178.354 177.300 -0.210 0.000 1.230 8 P CA 0.391 63.198 63.100 -0.488 0.000 0.788 8 P CB 0.810 32.393 31.700 -0.194 0.000 0.949 9 G N -0.076 108.651 108.800 -0.122 0.000 2.212 9 G HA2 -0.241 3.684 3.960 -0.059 0.000 0.266 9 G HA3 -0.241 3.684 3.960 -0.059 0.000 0.266 9 G C 0.037 174.902 174.900 -0.059 0.000 0.978 9 G CA 0.143 45.209 45.100 -0.056 0.000 0.632 9 G HN 0.600 nan 8.290 nan 0.000 0.537 10 E N -0.843 119.297 120.200 -0.100 0.000 2.264 10 E HA 0.646 4.961 4.350 -0.059 0.000 0.260 10 E C -0.725 175.849 176.600 -0.044 0.000 0.961 10 E CA -1.231 55.127 56.400 -0.069 0.000 0.834 10 E CB 1.806 31.465 29.700 -0.069 0.000 1.230 10 E HN 0.148 nan 8.360 nan 0.000 0.412 11 L N 2.370 123.580 121.223 -0.021 0.000 2.278 11 L HA 0.219 4.524 4.340 -0.059 0.000 0.287 11 L C -0.896 175.964 176.870 -0.016 0.000 1.072 11 L CA -0.020 54.821 54.840 0.002 0.000 0.819 11 L CB -0.083 41.974 42.059 -0.004 0.000 1.176 11 L HN 0.348 nan 8.230 nan 0.000 0.435 12 N N 4.873 123.577 118.700 0.006 0.000 2.424 12 N HA 0.336 5.041 4.740 -0.059 0.000 0.271 12 N C -1.261 174.066 175.510 -0.304 0.000 0.985 12 N CA -0.533 52.447 53.050 -0.117 0.000 0.921 12 N CB 2.354 40.887 38.487 0.076 0.000 1.149 12 N HN 0.321 nan 8.380 nan 0.000 0.492 13 V N 3.654 123.308 119.914 -0.433 0.000 2.347 13 V HA 0.346 4.431 4.120 -0.059 0.000 0.280 13 V C -0.984 174.840 176.094 -0.451 0.000 1.021 13 V CA -0.532 61.587 62.300 -0.301 0.000 0.847 13 V CB -0.040 31.714 31.823 -0.114 0.000 0.990 13 V HN 0.508 nan 8.190 nan 0.000 0.444 14 Y N 2.184 122.576 120.300 0.153 0.000 2.429 14 Y HA 0.452 4.966 4.550 -0.060 0.000 0.342 14 Y C 1.184 177.235 175.900 0.251 0.000 1.004 14 Y CA -0.537 57.666 58.100 0.172 0.000 1.075 14 Y CB 2.359 40.907 38.460 0.147 0.000 1.214 14 Y HN 0.495 nan 8.280 nan 0.000 0.455 15 S N 0.871 116.773 115.700 0.338 0.000 2.527 15 S HA 0.291 4.726 4.470 -0.059 0.000 0.227 15 S C 0.573 175.357 174.600 0.306 0.000 1.059 15 S CA 0.107 58.448 58.200 0.235 0.000 0.919 15 S CB 0.246 63.514 63.200 0.115 0.000 0.805 15 S HN 0.682 nan 8.310 nan 0.000 0.500 16 A N 2.553 125.537 122.820 0.273 0.000 2.362 16 A HA 0.519 4.804 4.320 -0.059 0.000 0.276 16 A C -1.686 176.006 177.584 0.180 0.000 1.153 16 A CA -1.390 50.759 52.037 0.187 0.000 0.813 16 A CB 0.185 19.247 19.000 0.103 0.000 1.081 16 A HN 0.087 nan 8.150 nan 0.000 0.507 17 P HA -0.214 nan 4.420 nan 0.000 0.216 17 P C 1.810 179.000 177.300 -0.183 0.000 1.157 17 P CA 2.240 65.311 63.100 -0.048 0.000 0.880 17 P CB 0.122 31.829 31.700 0.011 0.000 0.791 18 G N -0.290 108.451 108.800 -0.099 0.000 2.476 18 G HA2 -0.292 3.633 3.960 -0.059 0.000 0.218 18 G HA3 -0.292 3.633 3.960 -0.059 0.000 0.218 18 G C 1.253 176.054 174.900 -0.164 0.000 1.164 18 G CA 1.311 46.343 45.100 -0.115 0.000 0.768 18 G HN 0.204 nan 8.290 nan 0.000 0.560 19 D N 0.025 120.337 120.400 -0.147 0.000 2.078 19 D HA -0.098 4.507 4.640 -0.059 0.000 0.193 19 D C 2.660 178.662 176.300 -0.497 0.000 0.990 19 D CA 0.973 54.832 54.000 -0.235 0.000 0.827 19 D CB -0.978 39.770 40.800 -0.087 0.000 0.975 19 D HN 0.096 nan 8.370 nan 0.000 0.451 20 V N 1.195 120.780 119.914 -0.548 0.000 2.370 20 V HA -0.306 3.779 4.120 -0.059 0.000 0.252 20 V C 2.300 178.085 176.094 -0.516 0.000 1.068 20 V CA 2.244 64.149 62.300 -0.659 0.000 1.061 20 V CB -0.576 30.815 31.823 -0.720 0.000 0.656 20 V HN 0.225 nan 8.190 nan 0.000 0.455 21 A N -0.722 121.847 122.820 -0.418 0.000 1.873 21 A HA -0.200 4.085 4.320 -0.059 0.000 0.215 21 A C 1.975 179.401 177.584 -0.263 0.000 1.186 21 A CA 1.802 53.653 52.037 -0.310 0.000 0.616 21 A CB -0.670 18.184 19.000 -0.244 0.000 0.823 21 A HN 0.588 nan 8.150 nan 0.000 0.442 22 D N -0.062 120.185 120.400 -0.255 0.000 2.092 22 D HA -0.122 4.482 4.640 -0.059 0.000 0.193 22 D C 2.142 178.299 176.300 -0.239 0.000 0.994 22 D CA 1.607 55.482 54.000 -0.208 0.000 0.828 22 D CB -0.658 40.036 40.800 -0.176 0.000 0.963 22 D HN 0.199 nan 8.370 nan 0.000 0.450 23 V N 0.778 120.490 119.914 -0.336 0.000 2.233 23 V HA -0.261 3.824 4.120 -0.059 0.000 0.247 23 V C 2.608 178.488 176.094 -0.357 0.000 1.050 23 V CA 2.022 64.095 62.300 -0.379 0.000 1.010 23 V CB -0.905 30.584 31.823 -0.556 0.000 0.637 23 V HN 0.209 nan 8.190 nan 0.000 0.444 24 S N -0.474 115.016 115.700 -0.351 0.000 2.381 24 S HA -0.359 4.076 4.470 -0.059 0.000 0.230 24 S C 2.244 176.719 174.600 -0.209 0.000 1.052 24 S CA 2.570 60.607 58.200 -0.272 0.000 1.068 24 S CB -0.425 62.631 63.200 -0.240 0.000 0.918 24 S HN 0.565 nan 8.310 nan 0.000 0.448 25 R N 0.428 120.813 120.500 -0.190 0.000 2.062 25 R HA -0.023 4.282 4.340 -0.059 0.000 0.231 25 R C 2.488 178.710 176.300 -0.130 0.000 1.136 25 R CA 1.378 57.393 56.100 -0.141 0.000 0.948 25 R CB -0.875 29.347 30.300 -0.130 0.000 0.845 25 R HN 0.449 nan 8.270 nan 0.000 0.430 26 A N 1.770 124.502 122.820 -0.147 0.000 1.849 26 A HA -0.213 4.072 4.320 -0.059 0.000 0.217 26 A C 2.314 179.826 177.584 -0.120 0.000 1.202 26 A CA 1.759 53.724 52.037 -0.120 0.000 0.629 26 A CB -0.985 17.939 19.000 -0.127 0.000 0.834 26 A HN 0.393 nan 8.150 nan 0.000 0.447 27 L N -1.139 119.976 121.223 -0.180 0.000 2.051 27 L HA -0.262 4.042 4.340 -0.059 0.000 0.214 27 L C 2.891 179.698 176.870 -0.104 0.000 1.076 27 L CA 2.074 56.813 54.840 -0.168 0.000 0.758 27 L CB -0.472 41.419 42.059 -0.279 0.000 0.890 27 L HN 0.508 nan 8.230 nan 0.000 0.433 28 R N 0.368 120.806 120.500 -0.104 0.000 2.148 28 R HA -0.131 4.174 4.340 -0.059 0.000 0.227 28 R C 2.269 178.539 176.300 -0.051 0.000 1.103 28 R CA 0.910 56.968 56.100 -0.070 0.000 0.983 28 R CB -0.093 30.165 30.300 -0.070 0.000 0.874 28 R HN 0.368 nan 8.270 nan 0.000 0.451 29 L N 0.238 121.428 121.223 -0.055 0.000 2.012 29 L HA -0.167 4.138 4.340 -0.059 0.000 0.210 29 L C 2.600 179.453 176.870 -0.027 0.000 1.073 29 L CA 1.984 56.801 54.840 -0.039 0.000 0.748 29 L CB -1.097 40.937 42.059 -0.040 0.000 0.891 29 L HN 0.330 nan 8.230 nan 0.000 0.431 30 T N -1.683 112.855 114.554 -0.027 0.000 3.139 30 T HA 0.010 4.325 4.350 -0.059 0.000 0.267 30 T C 1.342 176.040 174.700 -0.004 0.000 1.164 30 T CA 0.871 62.965 62.100 -0.009 0.000 1.075 30 T CB -0.320 68.550 68.868 0.004 0.000 0.904 30 T HN 0.667 nan 8.240 nan 0.000 0.540 31 G N 0.774 109.568 108.800 -0.010 0.000 2.141 31 G HA2 -0.176 3.749 3.960 -0.059 0.000 0.231 31 G HA3 -0.176 3.749 3.960 -0.059 0.000 0.231 31 G C -0.020 174.880 174.900 -0.001 0.000 0.984 31 G CA -0.298 44.799 45.100 -0.004 0.000 0.660 31 G HN 0.620 nan 8.290 nan 0.000 0.525 32 R N 0.110 120.605 120.500 -0.008 0.000 2.428 32 R HA 0.558 4.863 4.340 -0.059 0.000 0.294 32 R C 0.291 176.584 176.300 -0.013 0.000 1.000 32 R CA -0.693 55.404 56.100 -0.005 0.000 0.960 32 R CB 0.897 31.190 30.300 -0.012 0.000 1.076 32 R HN 0.292 nan 8.270 nan 0.000 0.475 33 R N 1.514 122.014 120.500 0.000 0.000 2.215 33 R HA 0.269 4.574 4.340 -0.059 0.000 0.336 33 R C -0.379 175.925 176.300 0.006 0.000 0.996 33 R CA -0.611 55.492 56.100 0.005 0.000 0.847 33 R CB 1.329 31.643 30.300 0.023 0.000 1.127 33 R HN 0.266 nan 8.270 nan 0.000 0.465 34 V N 5.243 125.151 119.914 -0.010 0.000 2.529 34 V HA 0.086 4.171 4.120 -0.059 0.000 0.292 34 V C 0.559 176.679 176.094 0.044 0.000 1.028 34 V CA 0.403 62.698 62.300 -0.010 0.000 1.074 34 V CB 0.532 32.329 31.823 -0.043 0.000 0.958 34 V HN 0.618 nan 8.190 nan 0.000 0.481 35 M N 6.143 125.776 119.600 0.056 0.000 2.190 35 M HA 0.451 4.896 4.480 -0.059 0.000 0.312 35 M C -0.946 175.411 176.300 0.095 0.000 0.990 35 M CA -0.739 54.646 55.300 0.142 0.000 0.927 35 M CB 1.600 34.233 32.600 0.055 0.000 1.571 35 M HN 0.524 nan 8.290 nan 0.000 0.427 36 L N 4.796 126.113 121.223 0.158 0.000 2.289 36 L HA 0.578 4.882 4.340 -0.059 0.000 0.285 36 L C -0.898 176.032 176.870 0.100 0.000 1.049 36 L CA -0.277 54.621 54.840 0.097 0.000 0.804 36 L CB 1.298 43.401 42.059 0.074 0.000 1.195 36 L HN 0.494 nan 8.230 nan 0.000 0.428 37 V N 7.030 126.954 119.914 0.017 0.000 2.284 37 V HA 0.407 4.492 4.120 -0.059 0.000 0.274 37 V C -2.284 173.789 176.094 -0.034 0.000 1.023 37 V CA -1.385 60.892 62.300 -0.038 0.000 0.808 37 V CB 1.066 32.850 31.823 -0.065 0.000 1.035 37 V HN 0.716 nan 8.190 nan 0.000 0.445 38 P HA 0.390 nan 4.420 nan 0.000 0.282 38 P C -0.062 177.276 177.300 0.062 0.000 1.262 38 P CA 0.159 63.270 63.100 0.018 0.000 0.773 38 P CB 1.034 32.761 31.700 0.045 0.000 0.879 39 T N -0.449 114.163 114.554 0.097 0.000 2.864 39 T HA 0.581 4.895 4.350 -0.059 0.000 0.289 39 T C 0.348 175.104 174.700 0.093 0.000 1.082 39 T CA -0.834 61.329 62.100 0.106 0.000 1.009 39 T CB 1.152 70.028 68.868 0.014 0.000 1.234 39 T HN 0.161 nan 8.240 nan 0.000 0.526 40 M N 1.160 120.798 119.600 0.064 0.000 2.685 40 M HA 0.375 4.820 4.480 -0.059 0.000 0.355 40 M C 0.979 177.257 176.300 -0.038 0.000 1.197 40 M CA 0.007 55.324 55.300 0.027 0.000 0.947 40 M CB 0.062 32.697 32.600 0.058 0.000 1.346 40 M HN 1.256 nan 8.290 nan 0.000 0.516 41 G N 1.212 109.956 108.800 -0.093 0.000 2.750 41 G HA2 -0.043 3.881 3.960 -0.059 0.000 0.228 41 G HA3 -0.043 3.881 3.960 -0.059 0.000 0.228 41 G C 0.170 174.947 174.900 -0.205 0.000 1.367 41 G CA -0.239 44.780 45.100 -0.135 0.000 0.871 41 G HN 1.150 nan 8.290 nan 0.000 0.560 42 A N -1.885 120.845 122.820 -0.150 0.000 2.578 42 A HA -0.040 4.245 4.320 -0.059 0.000 0.298 42 A C 0.695 178.151 177.584 -0.214 0.000 1.472 42 A CA 1.557 53.533 52.037 -0.101 0.000 0.734 42 A CB -1.999 16.997 19.000 -0.006 0.000 1.091 42 A HN 1.862 nan 8.150 nan 0.000 0.426 43 L N 1.525 122.556 121.223 -0.321 0.000 2.410 43 L HA 0.520 4.825 4.340 -0.059 0.000 0.273 43 L C 0.885 177.733 176.870 -0.036 0.000 1.144 43 L CA 0.022 54.593 54.840 -0.449 0.000 0.863 43 L CB 0.266 42.138 42.059 -0.311 0.000 1.140 43 L HN 0.819 nan 8.230 nan 0.000 0.463 44 H N -0.426 118.824 119.070 0.299 0.000 2.864 44 H HA 0.311 4.831 4.556 -0.059 0.000 0.354 44 H C 0.428 175.857 175.328 0.170 0.000 1.208 44 H CA -1.058 55.101 56.048 0.187 0.000 1.191 44 H CB 0.589 30.450 29.762 0.165 0.000 1.889 44 H HN 0.345 nan 8.280 nan 0.000 0.574 45 E N 0.770 121.175 120.200 0.341 0.000 2.208 45 E HA -0.152 4.163 4.350 -0.059 0.000 0.202 45 E C 2.146 178.893 176.600 0.244 0.000 1.014 45 E CA 2.137 58.666 56.400 0.216 0.000 0.819 45 E CB -0.852 28.930 29.700 0.137 0.000 0.735 45 E HN 0.871 nan 8.360 nan 0.000 0.469 46 G N -1.441 107.660 108.800 0.501 0.000 2.408 46 G HA2 -0.257 3.667 3.960 -0.059 0.000 0.217 46 G HA3 -0.257 3.667 3.960 -0.059 0.000 0.217 46 G C 1.129 176.020 174.900 -0.014 0.000 1.150 46 G CA 0.973 46.247 45.100 0.289 0.000 0.776 46 G HN 0.400 nan 8.290 nan 0.000 0.542 47 H N 0.078 119.061 119.070 -0.145 0.000 2.423 47 H HA 0.133 4.654 4.556 -0.059 0.000 0.297 47 H C 2.505 177.803 175.328 -0.049 0.000 1.075 47 H CA 0.793 56.766 56.048 -0.125 0.000 1.342 47 H CB -0.071 29.566 29.762 -0.208 0.000 1.395 47 H HN 0.260 nan 8.280 nan 0.000 0.530 48 L N -0.195 121.085 121.223 0.094 0.000 2.156 48 L HA -0.080 4.225 4.340 -0.059 0.000 0.208 48 L C 2.719 179.606 176.870 0.028 0.000 1.095 48 L CA 0.627 55.498 54.840 0.052 0.000 0.770 48 L CB -0.546 41.546 42.059 0.054 0.000 0.914 48 L HN 0.343 nan 8.230 nan 0.000 0.439 49 A N 0.959 123.805 122.820 0.044 0.000 1.884 49 A HA -0.240 4.044 4.320 -0.059 0.000 0.219 49 A C 2.254 179.850 177.584 0.020 0.000 1.197 49 A CA 1.845 53.906 52.037 0.039 0.000 0.637 49 A CB -0.896 18.139 19.000 0.058 0.000 0.827 49 A HN 0.371 nan 8.150 nan 0.000 0.450 50 L N -0.621 120.616 121.223 0.023 0.000 2.043 50 L HA -0.209 4.096 4.340 -0.059 0.000 0.212 50 L C 2.568 179.350 176.870 -0.146 0.000 1.075 50 L CA 1.548 56.390 54.840 0.003 0.000 0.752 50 L CB -0.977 41.099 42.059 0.030 0.000 0.891 50 L HN 0.289 nan 8.230 nan 0.000 0.432 51 V N -0.027 119.821 119.914 -0.110 0.000 2.261 51 V HA -0.268 3.817 4.120 -0.059 0.000 0.246 51 V C 2.644 178.638 176.094 -0.167 0.000 1.047 51 V CA 1.783 63.991 62.300 -0.153 0.000 1.015 51 V CB -0.605 31.174 31.823 -0.072 0.000 0.642 51 V HN 0.398 nan 8.190 nan 0.000 0.446 52 R N 0.367 120.811 120.500 -0.093 0.000 2.083 52 R HA -0.139 4.165 4.340 -0.059 0.000 0.237 52 R C 2.467 178.714 176.300 -0.088 0.000 1.137 52 R CA 1.574 57.632 56.100 -0.070 0.000 0.951 52 R CB -0.865 29.421 30.300 -0.023 0.000 0.851 52 R HN 0.525 nan 8.270 nan 0.000 0.434 53 A N 1.284 124.056 122.820 -0.080 0.000 1.903 53 A HA -0.265 4.020 4.320 -0.059 0.000 0.219 53 A C 2.394 179.876 177.584 -0.170 0.000 1.191 53 A CA 2.176 54.194 52.037 -0.032 0.000 0.638 53 A CB -1.010 18.056 19.000 0.109 0.000 0.823 53 A HN 0.452 nan 8.150 nan 0.000 0.451 54 A N -1.001 121.465 122.820 -0.589 0.000 1.930 54 A HA -0.119 4.166 4.320 -0.059 0.000 0.217 54 A C 2.141 179.553 177.584 -0.285 0.000 1.175 54 A CA 1.879 53.421 52.037 -0.824 0.000 0.627 54 A CB -0.410 17.917 19.000 -1.123 0.000 0.815 54 A HN 0.546 nan 8.150 nan 0.000 0.443 55 K N -0.055 120.222 120.400 -0.206 0.000 2.148 55 K HA -0.173 4.112 4.320 -0.059 0.000 0.204 55 K C 1.846 178.420 176.600 -0.045 0.000 1.050 55 K CA 1.466 57.696 56.287 -0.096 0.000 0.942 55 K CB -0.051 32.405 32.500 -0.074 0.000 0.724 55 K HN 0.558 nan 8.250 nan 0.000 0.446 56 R N -0.091 120.390 120.500 -0.032 0.000 2.323 56 R HA 0.068 4.373 4.340 -0.059 0.000 0.198 56 R C 0.053 176.367 176.300 0.024 0.000 0.988 56 R CA 0.126 56.228 56.100 0.004 0.000 1.041 56 R CB -0.307 30.002 30.300 0.014 0.000 0.926 56 R HN -0.154 nan 8.270 nan 0.000 0.476 57 V N 4.267 124.198 119.914 0.029 0.000 2.397 57 V HA 0.144 4.228 4.120 -0.059 0.000 0.262 57 V C -1.911 174.205 176.094 0.036 0.000 1.047 57 V CA -2.035 60.297 62.300 0.054 0.000 1.003 57 V CB 0.365 32.246 31.823 0.098 0.000 1.037 57 V HN 0.164 nan 8.190 nan 0.000 0.480 58 P HA -0.028 nan 4.420 nan 0.000 0.252 58 P C 1.061 178.377 177.300 0.026 0.000 1.147 58 P CA 1.660 64.776 63.100 0.027 0.000 0.779 58 P CB 0.139 31.854 31.700 0.026 0.000 0.733 59 G N 2.623 111.437 108.800 0.024 0.000 2.213 59 G HA2 -0.259 3.665 3.960 -0.059 0.000 0.236 59 G HA3 -0.259 3.665 3.960 -0.059 0.000 0.236 59 G C 0.288 175.203 174.900 0.025 0.000 0.991 59 G CA 0.148 45.263 45.100 0.024 0.000 0.629 59 G HN 0.810 nan 8.290 nan 0.000 0.517 60 S N -0.286 115.429 115.700 0.024 0.000 2.563 60 S HA 0.413 4.848 4.470 -0.059 0.000 0.294 60 S C 0.296 174.909 174.600 0.021 0.000 1.279 60 S CA 0.292 58.504 58.200 0.019 0.000 1.069 60 S CB 2.047 65.251 63.200 0.006 0.000 0.828 60 S HN 1.605 nan 8.310 nan 0.000 0.497 61 V N 4.852 124.773 119.914 0.013 0.000 2.398 61 V HA 0.492 4.577 4.120 -0.059 0.000 0.286 61 V C -0.453 175.644 176.094 0.005 0.000 1.026 61 V CA -0.748 61.565 62.300 0.022 0.000 0.868 61 V CB 1.599 33.416 31.823 -0.010 0.000 0.982 61 V HN 0.895 nan 8.190 nan 0.000 0.443 62 V N 7.478 127.401 119.914 0.015 0.000 2.406 62 V HA 0.404 4.489 4.120 -0.059 0.000 0.272 62 V C 0.053 176.160 176.094 0.022 0.000 1.043 62 V CA -0.463 61.829 62.300 -0.012 0.000 0.915 62 V CB 1.357 33.151 31.823 -0.048 0.000 0.988 62 V HN 0.611 nan 8.190 nan 0.000 0.466 63 V N 5.971 125.895 119.914 0.017 0.000 2.394 63 V HA 0.436 4.521 4.120 -0.059 0.000 0.282 63 V C -0.069 176.059 176.094 0.056 0.000 1.031 63 V CA -0.422 61.910 62.300 0.053 0.000 0.881 63 V CB 1.861 33.706 31.823 0.037 0.000 0.982 63 V HN 0.636 nan 8.190 nan 0.000 0.451 64 V N 4.651 124.612 119.914 0.078 0.000 2.448 64 V HA 0.548 4.633 4.120 -0.059 0.000 0.295 64 V C 0.167 176.328 176.094 0.112 0.000 1.025 64 V CA -0.419 61.919 62.300 0.063 0.000 0.859 64 V CB 2.195 34.035 31.823 0.028 0.000 0.988 64 V HN 0.977 nan 8.190 nan 0.000 0.431 65 S N 5.606 121.376 115.700 0.116 0.000 2.509 65 S HA 0.784 5.219 4.470 -0.059 0.000 0.297 65 S C -0.738 173.904 174.600 0.070 0.000 1.118 65 S CA -0.667 57.613 58.200 0.133 0.000 1.074 65 S CB 1.437 64.760 63.200 0.205 0.000 1.038 65 S HN 0.521 nan 8.310 nan 0.000 0.498 66 I N 3.435 124.022 120.570 0.030 0.000 2.495 66 I HA 0.464 4.598 4.170 -0.059 0.000 0.277 66 I C -1.380 174.788 176.117 0.085 0.000 1.045 66 I CA -0.386 60.929 61.300 0.026 0.000 1.135 66 I CB 0.867 38.860 38.000 -0.011 0.000 1.241 66 I HN 0.687 nan 8.210 nan 0.000 0.469 67 F N 6.831 126.738 119.950 -0.072 0.000 2.588 67 F HA 0.545 5.035 4.527 -0.060 0.000 0.318 67 F C -1.370 174.424 175.800 -0.010 0.000 1.155 67 F CA -0.755 57.201 58.000 -0.074 0.000 0.967 67 F CB 1.535 40.471 39.000 -0.107 0.000 1.236 67 F HN -0.050 nan 8.300 nan 0.000 0.455 68 V N 5.837 125.373 119.914 -0.631 0.000 2.350 68 V HA 0.303 4.388 4.120 -0.059 0.000 0.276 68 V C -0.264 175.290 176.094 -0.900 0.000 1.028 68 V CA -0.741 61.247 62.300 -0.521 0.000 0.860 68 V CB 1.118 32.775 31.823 -0.275 0.000 0.990 68 V HN 0.710 nan 8.190 nan 0.000 0.453 69 N N 7.528 125.851 118.700 -0.628 0.000 2.434 69 N HA 0.350 5.055 4.740 -0.059 0.000 0.272 69 N C -1.903 173.497 175.510 -0.183 0.000 1.040 69 N CA -1.906 50.881 53.050 -0.439 0.000 0.956 69 N CB 1.909 40.399 38.487 0.005 0.000 1.108 69 N HN 0.371 nan 8.380 nan 0.000 0.481 70 P HA 0.141 nan 4.420 nan 0.000 0.227 70 P C 0.310 177.544 177.300 -0.110 0.000 1.801 70 P CA 0.135 63.172 63.100 -0.105 0.000 0.971 70 P CB 0.025 31.678 31.700 -0.077 0.000 1.653 71 M N -0.946 118.592 119.600 -0.104 0.000 2.429 71 M HA 0.083 4.528 4.480 -0.059 0.000 0.230 71 M C 0.423 176.683 176.300 -0.066 0.000 1.469 71 M CA 0.090 55.318 55.300 -0.120 0.000 1.097 71 M CB 0.590 33.074 32.600 -0.194 0.000 1.490 71 M HN -0.122 nan 8.290 nan 0.000 0.556 86 P HA -0.160 nan 4.420 nan 0.000 0.214 86 P C 1.224 178.511 177.300 -0.022 0.000 1.169 86 P CA 1.488 64.574 63.100 -0.023 0.000 0.908 86 P CB 0.072 31.762 31.700 -0.016 0.000 0.791 87 D N 0.213 120.603 120.400 -0.017 0.000 2.156 87 D HA -0.197 4.407 4.640 -0.059 0.000 0.190 87 D C 1.667 177.957 176.300 -0.017 0.000 0.998 87 D CA 1.342 55.333 54.000 -0.015 0.000 0.842 87 D CB -1.077 39.716 40.800 -0.012 0.000 0.974 87 D HN 0.183 nan 8.370 nan 0.000 0.447 88 D N 1.011 121.401 120.400 -0.016 0.000 2.154 88 D HA -0.162 4.443 4.640 -0.059 0.000 0.190 88 D C 1.624 177.911 176.300 -0.022 0.000 1.003 88 D CA 1.143 55.134 54.000 -0.015 0.000 0.849 88 D CB -0.427 40.366 40.800 -0.011 0.000 0.942 88 D HN 0.239 nan 8.370 nan 0.000 0.446 89 D N 0.400 120.779 120.400 -0.034 0.000 2.133 89 D HA -0.127 4.478 4.640 -0.059 0.000 0.195 89 D C 2.457 178.736 176.300 -0.035 0.000 0.997 89 D CA 0.436 54.406 54.000 -0.050 0.000 0.840 89 D CB -0.415 40.342 40.800 -0.072 0.000 0.947 89 D HN 0.269 nan 8.370 nan 0.000 0.452 90 L N 0.775 121.982 121.223 -0.026 0.000 2.017 90 L HA -0.172 4.133 4.340 -0.059 0.000 0.208 90 L C 2.662 179.522 176.870 -0.015 0.000 1.073 90 L CA 1.129 55.958 54.840 -0.019 0.000 0.745 90 L CB -0.519 41.529 42.059 -0.017 0.000 0.894 90 L HN -0.022 nan 8.230 nan 0.000 0.432 91 A N -0.278 122.533 122.820 -0.015 0.000 1.859 91 A HA -0.303 3.981 4.320 -0.059 0.000 0.217 91 A C 2.189 179.768 177.584 -0.009 0.000 1.198 91 A CA 1.937 53.967 52.037 -0.011 0.000 0.629 91 A CB -0.765 18.229 19.000 -0.009 0.000 0.830 91 A HN 0.491 nan 8.150 nan 0.000 0.446 92 Q N -0.671 119.123 119.800 -0.010 0.000 2.197 92 Q HA -0.221 4.084 4.340 -0.059 0.000 0.211 92 Q C 2.183 178.179 176.000 -0.007 0.000 0.993 92 Q CA 1.689 57.488 55.803 -0.007 0.000 0.883 92 Q CB -0.440 28.291 28.738 -0.011 0.000 0.916 92 Q HN 0.722 nan 8.270 nan 0.000 0.418 93 L N -0.342 120.874 121.223 -0.011 0.000 2.023 93 L HA -0.139 4.166 4.340 -0.059 0.000 0.205 93 L C 2.621 179.489 176.870 -0.003 0.000 1.073 93 L CA 0.943 55.778 54.840 -0.007 0.000 0.745 93 L CB -0.445 41.610 42.059 -0.006 0.000 0.900 93 L HN 0.182 nan 8.230 nan 0.000 0.435 94 R N -0.031 120.466 120.500 -0.005 0.000 2.117 94 R HA -0.204 4.101 4.340 -0.059 0.000 0.243 94 R C 2.305 178.602 176.300 -0.005 0.000 1.143 94 R CA 1.638 57.734 56.100 -0.006 0.000 0.968 94 R CB -0.260 30.033 30.300 -0.011 0.000 0.863 94 R HN 0.386 nan 8.270 nan 0.000 0.444 95 A N 0.481 123.298 122.820 -0.005 0.000 1.929 95 A HA -0.091 4.193 4.320 -0.059 0.000 0.216 95 A C 1.628 179.211 177.584 -0.002 0.000 1.176 95 A CA 1.031 53.066 52.037 -0.003 0.000 0.628 95 A CB -0.105 18.894 19.000 -0.001 0.000 0.816 95 A HN 0.178 nan 8.150 nan 0.000 0.444 96 E N -0.791 119.408 120.200 -0.002 0.000 2.511 96 E HA 0.115 4.430 4.350 -0.059 0.000 0.196 96 E C 1.096 177.693 176.600 -0.005 0.000 1.066 96 E CA 0.644 57.041 56.400 -0.004 0.000 0.871 96 E CB -0.309 29.386 29.700 -0.007 0.000 0.863 96 E HN 0.784 nan 8.360 nan 0.000 0.520 97 G N 0.863 109.662 108.800 -0.001 0.000 2.137 97 G HA2 -0.266 3.658 3.960 -0.059 0.000 0.237 97 G HA3 -0.266 3.658 3.960 -0.059 0.000 0.237 97 G C 0.315 175.222 174.900 0.012 0.000 1.002 97 G CA 0.298 45.400 45.100 0.003 0.000 0.702 97 G HN 0.172 nan 8.290 nan 0.000 0.515 98 V N 0.465 120.387 119.914 0.014 0.000 2.488 98 V HA 0.242 4.327 4.120 -0.059 0.000 0.277 98 V C 1.462 177.593 176.094 0.062 0.000 1.046 98 V CA 0.566 62.884 62.300 0.030 0.000 0.986 98 V CB 1.415 33.249 31.823 0.018 0.000 0.989 98 V HN 0.526 nan 8.190 nan 0.000 0.475 99 E N 4.155 124.423 120.200 0.113 0.000 2.170 99 E HA 0.167 4.482 4.350 -0.059 0.000 0.191 99 E C -0.037 176.730 176.600 0.278 0.000 0.981 99 E CA 0.751 57.273 56.400 0.202 0.000 0.830 99 E CB 0.410 30.310 29.700 0.334 0.000 0.775 99 E HN 0.573 nan 8.360 nan 0.000 0.470 100 I N 0.612 121.316 120.570 0.223 0.000 2.499 100 I HA 0.353 4.487 4.170 -0.059 0.000 0.288 100 I C -1.121 175.105 176.117 0.182 0.000 1.048 100 I CA -0.817 60.634 61.300 0.252 0.000 1.062 100 I CB 2.081 40.243 38.000 0.270 0.000 1.238 100 I HN -0.127 nan 8.210 nan 0.000 0.426 101 A N 6.243 129.166 122.820 0.170 0.000 2.304 101 A HA 0.617 4.902 4.320 -0.059 0.000 0.314 101 A C -1.149 176.599 177.584 0.272 0.000 1.187 101 A CA -0.348 51.785 52.037 0.160 0.000 0.810 101 A CB 0.694 19.740 19.000 0.076 0.000 1.183 101 A HN 0.523 nan 8.150 nan 0.000 0.487 102 F N 4.196 124.204 119.950 0.097 0.000 2.350 102 F HA 0.488 4.978 4.527 -0.061 0.000 0.365 102 F C 0.694 176.536 175.800 0.070 0.000 1.122 102 F CA -0.642 57.417 58.000 0.098 0.000 1.139 102 F CB 1.178 40.214 39.000 0.060 0.000 1.220 102 F HN 0.449 nan 8.300 nan 0.000 0.499 103 T N 5.988 120.438 114.554 -0.174 0.000 3.378 103 T HA 0.440 4.755 4.350 -0.059 0.000 0.359 103 T C -2.832 171.675 174.700 -0.322 0.000 1.815 103 T CA -1.956 59.995 62.100 -0.249 0.000 1.509 103 T CB 0.281 69.114 68.868 -0.058 0.000 1.049 103 T HN 0.341 nan 8.240 nan 0.000 0.705 104 P HA 0.218 nan 4.420 nan 0.000 0.274 104 P C 0.540 177.772 177.300 -0.114 0.000 1.237 104 P CA -0.055 62.775 63.100 -0.449 0.000 0.793 104 P CB 0.775 32.000 31.700 -0.790 0.000 0.977 105 T N -2.090 112.449 114.554 -0.025 0.000 2.816 105 T HA 0.148 4.462 4.350 -0.059 0.000 0.282 105 T C 1.387 176.192 174.700 0.175 0.000 0.993 105 T CA -0.175 61.978 62.100 0.089 0.000 0.994 105 T CB -0.382 68.524 68.868 0.063 0.000 1.025 105 T HN 0.292 nan 8.240 nan 0.000 0.529 106 T N 1.023 115.739 114.554 0.270 0.000 2.821 106 T HA 0.017 4.331 4.350 -0.059 0.000 0.267 106 T C 2.356 177.199 174.700 0.239 0.000 1.046 106 T CA 1.186 63.503 62.100 0.362 0.000 1.139 106 T CB -0.748 68.298 68.868 0.297 0.000 0.871 106 T HN 0.782 nan 8.240 nan 0.000 0.454 107 A N 1.256 124.162 122.820 0.143 0.000 1.930 107 A HA 0.220 4.505 4.320 -0.059 0.000 0.217 107 A C 2.545 180.161 177.584 0.054 0.000 1.175 107 A CA 1.659 53.758 52.037 0.102 0.000 0.627 107 A CB -0.837 18.207 19.000 0.073 0.000 0.815 107 A HN 0.497 nan 8.150 nan 0.000 0.443 108 A N -1.308 121.522 122.820 0.016 0.000 2.016 108 A HA 0.082 4.366 4.320 -0.059 0.000 0.217 108 A C 2.066 179.581 177.584 -0.115 0.000 1.162 108 A CA 1.435 53.456 52.037 -0.028 0.000 0.662 108 A CB -0.314 18.678 19.000 -0.013 0.000 0.812 108 A HN 0.411 nan 8.150 nan 0.000 0.450 109 M N -1.766 117.700 119.600 -0.223 0.000 2.388 109 M HA 0.092 4.536 4.480 -0.059 0.000 0.265 109 M C -0.090 175.799 176.300 -0.685 0.000 1.088 109 M CA 1.052 56.041 55.300 -0.519 0.000 1.134 109 M CB -0.697 31.380 32.600 -0.871 0.000 1.384 109 M HN 0.456 nan 8.290 nan 0.000 0.447 110 Y N 0.244 120.571 120.300 0.045 0.000 2.525 110 Y HA 0.293 4.808 4.550 -0.059 0.000 0.365 110 Y C -1.446 174.478 175.900 0.040 0.000 0.929 110 Y CA -2.427 55.705 58.100 0.053 0.000 1.196 110 Y CB -0.550 37.958 38.460 0.080 0.000 1.232 110 Y HN 0.117 nan 8.280 nan 0.000 0.613 111 P HA -0.154 nan 4.420 nan 0.000 0.221 111 P C 0.311 177.663 177.300 0.086 0.000 1.145 111 P CA 1.658 64.802 63.100 0.075 0.000 0.795 111 P CB 0.573 32.294 31.700 0.035 0.000 0.775 112 D N -1.345 119.118 120.400 0.106 0.000 2.513 112 D HA 0.232 4.837 4.640 -0.059 0.000 0.222 112 D C 1.217 177.579 176.300 0.104 0.000 1.210 112 D CA 0.491 54.543 54.000 0.087 0.000 0.825 112 D CB 1.254 42.094 40.800 0.067 0.000 1.037 112 D HN 0.102 nan 8.370 nan 0.000 0.506 113 G N 1.543 110.435 108.800 0.154 0.000 2.598 113 G HA2 -0.276 3.649 3.960 -0.059 0.000 0.244 113 G HA3 -0.276 3.649 3.960 -0.059 0.000 0.244 113 G C -0.298 174.669 174.900 0.113 0.000 1.302 113 G CA -0.686 44.476 45.100 0.104 0.000 0.903 113 G HN 0.223 nan 8.290 nan 0.000 0.575 114 L N 1.415 122.651 121.223 0.021 0.000 2.283 114 L HA 0.505 4.810 4.340 -0.059 0.000 0.287 114 L C 1.438 178.339 176.870 0.052 0.000 1.073 114 L CA -0.197 54.664 54.840 0.035 0.000 0.822 114 L CB 1.125 43.172 42.059 -0.020 0.000 1.186 114 L HN 0.777 nan 8.230 nan 0.000 0.436 115 R N 1.307 121.854 120.500 0.078 0.000 2.096 115 R HA 0.261 4.566 4.340 -0.059 0.000 0.130 115 R C -0.020 176.312 176.300 0.055 0.000 1.990 115 R CA -0.218 55.916 56.100 0.057 0.000 1.660 115 R CB 0.445 30.779 30.300 0.056 0.000 1.387 115 R HN 0.492 nan 8.270 nan 0.000 0.482 116 T N 2.124 116.711 114.554 0.055 0.000 2.834 116 T HA 0.217 4.532 4.350 -0.059 0.000 0.298 116 T C -0.008 174.737 174.700 0.075 0.000 0.966 116 T CA -0.063 62.066 62.100 0.049 0.000 1.141 116 T CB 1.058 69.943 68.868 0.027 0.000 0.905 116 T HN 0.545 nan 8.240 nan 0.000 0.535 117 T N -0.761 113.839 114.554 0.077 0.000 2.864 117 T HA 0.674 4.989 4.350 -0.059 0.000 0.289 117 T C -0.396 174.377 174.700 0.121 0.000 1.082 117 T CA -0.889 61.272 62.100 0.102 0.000 1.009 117 T CB 1.039 69.961 68.868 0.090 0.000 1.234 117 T HN 0.269 nan 8.240 nan 0.000 0.526 118 V N 1.594 121.597 119.914 0.148 0.000 2.481 118 V HA 0.464 4.549 4.120 -0.059 0.000 0.286 118 V C 0.096 176.269 176.094 0.131 0.000 1.042 118 V CA -0.625 61.791 62.300 0.193 0.000 0.928 118 V CB 1.250 33.211 31.823 0.229 0.000 0.986 118 V HN 0.982 nan 8.190 nan 0.000 0.462 119 Q N 5.788 125.664 119.800 0.127 0.000 2.368 119 Q HA 0.434 4.739 4.340 -0.059 0.000 0.256 119 Q C -2.434 173.590 176.000 0.040 0.000 0.980 119 Q CA -1.466 54.384 55.803 0.078 0.000 0.887 119 Q CB 1.496 30.276 28.738 0.070 0.000 1.221 119 Q HN 0.556 nan 8.270 nan 0.000 0.458 120 P HA 0.144 nan 4.420 nan 0.000 0.271 120 P C -0.198 177.082 177.300 -0.033 0.000 1.244 120 P CA -0.308 62.774 63.100 -0.029 0.000 0.793 120 P CB 0.483 32.187 31.700 0.007 0.000 0.984 121 G N 0.816 109.574 108.800 -0.071 0.000 2.634 121 G HA2 0.176 4.101 3.960 -0.059 0.000 0.255 121 G HA3 0.176 4.101 3.960 -0.059 0.000 0.255 121 G C -1.450 173.427 174.900 -0.039 0.000 1.205 121 G CA -0.852 44.214 45.100 -0.057 0.000 0.884 121 G HN 0.349 nan 8.290 nan 0.000 0.549 122 P HA -0.172 nan 4.420 nan 0.000 0.218 122 P C 1.955 179.240 177.300 -0.025 0.000 1.146 122 P CA 0.510 63.600 63.100 -0.017 0.000 0.820 122 P CB 0.107 31.796 31.700 -0.019 0.000 0.778 123 L N 0.140 121.331 121.223 -0.054 0.000 2.187 123 L HA -0.090 4.214 4.340 -0.059 0.000 0.213 123 L C 2.212 179.049 176.870 -0.054 0.000 1.100 123 L CA 1.928 56.724 54.840 -0.073 0.000 0.765 123 L CB -1.464 40.523 42.059 -0.119 0.000 0.904 123 L HN -0.070 nan 8.230 nan 0.000 0.437 124 A N -0.850 121.958 122.820 -0.021 0.000 2.172 124 A HA 0.196 4.480 4.320 -0.059 0.000 0.216 124 A C 2.211 179.921 177.584 0.210 0.000 1.154 124 A CA 1.071 53.186 52.037 0.130 0.000 0.701 124 A CB -0.788 18.308 19.000 0.161 0.000 0.789 124 A HN 0.555 nan 8.150 nan 0.000 0.465 125 A N -0.728 122.150 122.820 0.096 0.000 2.275 125 A HA 0.321 4.606 4.320 -0.059 0.000 0.212 125 A C 0.617 178.229 177.584 0.047 0.000 1.201 125 A CA -0.051 52.031 52.037 0.075 0.000 0.843 125 A CB 0.057 19.082 19.000 0.042 0.000 0.873 125 A HN 0.554 nan 8.150 nan 0.000 0.492 126 E N -1.167 119.055 120.200 0.037 0.000 2.243 126 E HA 0.622 4.937 4.350 -0.059 0.000 0.260 126 E C 0.307 176.889 176.600 -0.030 0.000 0.985 126 E CA -0.656 55.732 56.400 -0.021 0.000 0.858 126 E CB 1.162 30.829 29.700 -0.055 0.000 1.210 126 E HN 0.194 nan 8.360 nan 0.000 0.411 127 L N -0.092 121.024 121.223 -0.178 0.000 4.932 127 L HA -0.434 3.871 4.340 -0.059 0.000 0.053 127 L C 1.678 178.505 176.870 -0.071 0.000 3.391 127 L CA 1.523 56.133 54.840 -0.382 0.000 1.344 127 L CB -1.076 40.758 42.059 -0.375 0.000 3.088 127 L HN 0.617 nan 8.230 nan 0.000 0.942 128 E N 0.441 120.722 120.200 0.135 0.000 2.274 128 E HA -0.047 4.268 4.350 -0.059 0.000 0.194 128 E C 1.808 178.446 176.600 0.063 0.000 0.996 128 E CA 1.256 57.756 56.400 0.167 0.000 0.840 128 E CB -0.228 29.602 29.700 0.217 0.000 0.772 128 E HN 0.717 nan 8.360 nan 0.000 0.491 129 G N 0.276 109.177 108.800 0.169 0.000 2.985 129 G HA2 0.025 3.950 3.960 -0.059 0.000 0.209 129 G HA3 0.025 3.950 3.960 -0.059 0.000 0.209 129 G C 1.387 176.327 174.900 0.066 0.000 1.165 129 G CA 0.473 45.653 45.100 0.134 0.000 0.776 129 G HN 0.322 nan 8.290 nan 0.000 0.541 130 G N 2.074 110.897 108.800 0.039 0.000 2.434 130 G HA2 -0.059 3.866 3.960 -0.059 0.000 0.214 130 G HA3 -0.059 3.866 3.960 -0.059 0.000 0.214 130 G C 0.537 175.448 174.900 0.018 0.000 1.202 130 G CA 1.075 46.187 45.100 0.019 0.000 0.788 130 G HN 0.421 nan 8.290 nan 0.000 0.539 131 P HA 0.119 nan 4.420 nan 0.000 0.217 131 P C 0.845 178.141 177.300 -0.006 0.000 1.151 131 P CA 1.424 64.527 63.100 0.005 0.000 0.828 131 P CB 0.106 31.807 31.700 0.003 0.000 0.788 132 R N 0.912 121.400 120.500 -0.019 0.000 2.724 132 R HA 0.405 4.710 4.340 -0.059 0.000 0.284 132 R C -2.335 173.968 176.300 0.005 0.000 1.481 132 R CA -1.303 54.780 56.100 -0.028 0.000 1.652 132 R CB -0.710 29.532 30.300 -0.097 0.000 1.175 132 R HN 0.227 nan 8.270 nan 0.000 0.613 133 P HA 0.010 nan 4.420 nan 0.000 0.249 133 P C 0.638 177.973 177.300 0.059 0.000 1.241 133 P CA 1.271 64.400 63.100 0.049 0.000 0.781 133 P CB 0.628 32.351 31.700 0.038 0.000 1.088 134 T N -6.656 107.926 114.554 0.047 0.000 3.040 134 T HA 0.066 4.381 4.350 -0.059 0.000 0.266 134 T C 1.546 176.259 174.700 0.023 0.000 1.005 134 T CA 0.052 62.176 62.100 0.041 0.000 0.906 134 T CB -0.896 67.985 68.868 0.022 0.000 1.082 134 T HN 0.041 nan 8.240 nan 0.000 0.531 135 H N 1.078 120.088 119.070 -0.100 0.000 2.319 135 H HA -0.036 4.484 4.556 -0.060 0.000 0.297 135 H C 1.324 176.526 175.328 -0.210 0.000 1.097 135 H CA 1.915 57.838 56.048 -0.208 0.000 1.285 135 H CB -0.496 29.043 29.762 -0.371 0.000 1.368 135 H HN 0.345 nan 8.280 nan 0.000 0.495 136 F N 0.239 120.188 119.950 -0.001 0.000 2.325 136 F HA 0.064 4.558 4.527 -0.055 0.000 0.299 136 F C 2.678 178.433 175.800 -0.074 0.000 1.090 136 F CA 0.843 58.802 58.000 -0.068 0.000 1.392 136 F CB -0.930 38.080 39.000 0.017 0.000 1.053 136 F HN 0.374 nan 8.300 nan 0.000 0.521 137 A N 0.381 123.269 122.820 0.113 0.000 1.877 137 A HA -0.062 4.223 4.320 -0.059 0.000 0.216 137 A C 2.653 180.268 177.584 0.051 0.000 1.186 137 A CA 1.812 53.896 52.037 0.079 0.000 0.620 137 A CB -1.562 17.477 19.000 0.065 0.000 0.822 137 A HN 0.381 nan 8.150 nan 0.000 0.443 138 G N -0.420 108.374 108.800 -0.008 0.000 2.529 138 G HA2 -0.222 3.703 3.960 -0.059 0.000 0.219 138 G HA3 -0.222 3.703 3.960 -0.059 0.000 0.219 138 G C 1.561 176.466 174.900 0.009 0.000 1.177 138 G CA 1.534 46.624 45.100 -0.017 0.000 0.773 138 G HN 0.340 nan 8.290 nan 0.000 0.573 139 V N 1.031 120.897 119.914 -0.080 0.000 2.261 139 V HA -0.121 3.964 4.120 -0.059 0.000 0.246 139 V C 2.935 179.084 176.094 0.093 0.000 1.047 139 V CA 1.588 63.886 62.300 -0.003 0.000 1.015 139 V CB -0.473 31.329 31.823 -0.035 0.000 0.642 139 V HN 0.345 nan 8.190 nan 0.000 0.446 140 L N -0.442 120.834 121.223 0.089 0.000 2.131 140 L HA -0.181 4.124 4.340 -0.059 0.000 0.210 140 L C 2.575 179.516 176.870 0.118 0.000 1.092 140 L CA 1.916 56.800 54.840 0.074 0.000 0.759 140 L CB -1.199 40.880 42.059 0.033 0.000 0.903 140 L HN 0.401 nan 8.230 nan 0.000 0.435 141 T N -0.478 114.157 114.554 0.135 0.000 2.708 141 T HA -0.174 4.141 4.350 -0.059 0.000 0.266 141 T C 1.935 176.736 174.700 0.169 0.000 1.037 141 T CA 1.329 63.527 62.100 0.164 0.000 1.146 141 T CB -0.193 68.782 68.868 0.179 0.000 0.865 141 T HN 0.098 nan 8.240 nan 0.000 0.435 142 V N 1.150 121.182 119.914 0.197 0.000 2.515 142 V HA -0.088 3.996 4.120 -0.059 0.000 0.250 142 V C 2.421 178.617 176.094 0.170 0.000 1.058 142 V CA 1.246 63.666 62.300 0.200 0.000 1.064 142 V CB -0.270 31.741 31.823 0.314 0.000 0.675 142 V HN 0.320 nan 8.190 nan 0.000 0.461 143 V N -0.277 119.745 119.914 0.181 0.000 2.548 143 V HA -0.158 3.926 4.120 -0.059 0.000 0.249 143 V C 2.307 178.495 176.094 0.157 0.000 1.055 143 V CA 1.787 64.205 62.300 0.197 0.000 1.065 143 V CB -0.309 31.647 31.823 0.222 0.000 0.681 143 V HN 0.558 nan 8.190 nan 0.000 0.462 144 L N 0.428 121.737 121.223 0.143 0.000 2.027 144 L HA -0.130 4.175 4.340 -0.059 0.000 0.206 144 L C 2.382 179.306 176.870 0.090 0.000 1.074 144 L CA 1.968 56.890 54.840 0.137 0.000 0.745 144 L CB -0.721 41.444 42.059 0.176 0.000 0.898 144 L HN 0.206 nan 8.230 nan 0.000 0.433 145 K N -0.581 119.861 120.400 0.070 0.000 2.063 145 K HA -0.175 4.109 4.320 -0.059 0.000 0.208 145 K C 2.084 178.699 176.600 0.026 0.000 1.048 145 K CA 1.838 58.137 56.287 0.019 0.000 0.928 145 K CB -0.457 32.024 32.500 -0.032 0.000 0.713 145 K HN 0.319 nan 8.250 nan 0.000 0.442 146 L N 0.848 122.113 121.223 0.070 0.000 2.042 146 L HA -0.202 4.103 4.340 -0.059 0.000 0.210 146 L C 2.278 179.181 176.870 0.055 0.000 1.076 146 L CA 1.179 56.078 54.840 0.099 0.000 0.749 146 L CB -0.420 41.732 42.059 0.155 0.000 0.893 146 L HN 0.180 nan 8.230 nan 0.000 0.432 147 L N -1.119 120.145 121.223 0.068 0.000 2.217 147 L HA -0.129 4.175 4.340 -0.059 0.000 0.211 147 L C 2.655 179.530 176.870 0.008 0.000 1.107 147 L CA 0.437 55.306 54.840 0.048 0.000 0.783 147 L CB -0.407 41.697 42.059 0.076 0.000 0.919 147 L HN 0.311 nan 8.230 nan 0.000 0.442 148 Q N -0.027 119.773 119.800 0.000 0.000 2.172 148 Q HA -0.032 4.273 4.340 -0.059 0.000 0.200 148 Q C 2.289 178.247 176.000 -0.071 0.000 0.964 148 Q CA 1.277 57.062 55.803 -0.030 0.000 0.855 148 Q CB 0.008 28.730 28.738 -0.027 0.000 0.918 148 Q HN 0.544 nan 8.270 nan 0.000 0.444 149 I N -0.299 120.216 120.570 -0.090 0.000 2.202 149 I HA -0.180 3.954 4.170 -0.059 0.000 0.242 149 I C 1.872 177.861 176.117 -0.214 0.000 1.091 149 I CA 0.973 62.168 61.300 -0.174 0.000 1.368 149 I CB -0.007 37.860 38.000 -0.221 0.000 1.058 149 I HN -0.046 nan 8.210 nan 0.000 0.410 150 V N -0.651 119.162 119.914 -0.168 0.000 3.471 150 V HA 0.072 4.156 4.120 -0.059 0.000 0.258 150 V C 0.981 177.011 176.094 -0.107 0.000 1.192 150 V CA 0.036 62.236 62.300 -0.166 0.000 1.116 150 V CB -0.490 31.255 31.823 -0.130 0.000 0.792 150 V HN 0.422 nan 8.190 nan 0.000 0.459 151 R N 0.173 120.630 120.500 -0.070 0.000 3.225 151 R HA -0.153 4.152 4.340 -0.059 0.000 0.245 151 R C -2.327 173.952 176.300 -0.036 0.000 0.928 151 R CA 0.408 56.479 56.100 -0.048 0.000 0.632 151 R CB -1.449 28.813 30.300 -0.062 0.000 1.038 151 R HN 0.429 nan 8.270 nan 0.000 0.461 152 P HA 0.139 nan 4.420 nan 0.000 0.276 152 P C -0.193 177.115 177.300 0.013 0.000 1.261 152 P CA -0.307 62.795 63.100 0.004 0.000 0.800 152 P CB 0.728 32.451 31.700 0.038 0.000 1.066 153 D N -0.808 119.608 120.400 0.026 0.000 2.137 153 D HA 0.006 4.610 4.640 -0.059 0.000 0.202 153 D C 0.504 176.816 176.300 0.020 0.000 0.970 153 D CA 1.327 55.341 54.000 0.023 0.000 0.837 153 D CB 0.171 40.990 40.800 0.031 0.000 0.981 153 D HN 0.311 nan 8.370 nan 0.000 0.475 154 R N -0.274 120.256 120.500 0.050 0.000 2.795 154 R HA 0.674 4.978 4.340 -0.059 0.000 0.275 154 R C -1.563 174.746 176.300 0.015 0.000 0.981 154 R CA -0.854 55.229 56.100 -0.027 0.000 0.917 154 R CB 2.956 33.209 30.300 -0.078 0.000 1.202 154 R HN -0.143 nan 8.270 nan 0.000 0.469 155 V N 3.043 122.858 119.914 -0.166 0.000 2.638 155 V HA 0.567 4.652 4.120 -0.059 0.000 0.306 155 V C -1.613 174.296 176.094 -0.307 0.000 1.052 155 V CA -0.690 61.574 62.300 -0.060 0.000 0.885 155 V CB 1.560 33.416 31.823 0.054 0.000 0.999 155 V HN 0.558 nan 8.190 nan 0.000 0.424 156 F N 6.738 126.555 119.950 -0.223 0.000 2.436 156 F HA 0.761 5.298 4.527 0.017 0.000 0.340 156 F C -0.355 175.158 175.800 -0.478 0.000 1.113 156 F CA -0.666 57.214 58.000 -0.201 0.000 1.022 156 F CB 1.577 40.501 39.000 -0.126 0.000 1.128 156 F HN 0.330 nan 8.300 nan 0.000 0.466 157 F N 0.323 120.349 119.950 0.127 0.000 2.588 157 F HA 0.619 5.099 4.527 -0.078 0.000 0.310 157 F C 0.465 176.314 175.800 0.082 0.000 1.082 157 F CA -1.388 56.668 58.000 0.093 0.000 0.929 157 F CB 1.878 40.899 39.000 0.035 0.000 1.254 157 F HN 0.546 nan 8.300 nan 0.000 0.455 158 G N 0.989 109.952 108.800 0.271 0.000 2.432 158 G HA2 0.250 4.174 3.960 -0.059 0.000 0.257 158 G HA3 0.250 4.174 3.960 -0.059 0.000 0.257 158 G C 0.373 175.380 174.900 0.178 0.000 1.238 158 G CA -0.353 44.854 45.100 0.178 0.000 0.838 158 G HN 0.848 nan 8.290 nan 0.000 0.547 159 E N 0.903 121.201 120.200 0.164 0.000 2.409 159 E HA -0.115 4.200 4.350 -0.059 0.000 0.198 159 E C 2.078 178.811 176.600 0.222 0.000 1.024 159 E CA 0.152 56.678 56.400 0.210 0.000 0.861 159 E CB 0.181 30.017 29.700 0.227 0.000 0.788 159 E HN 0.371 nan 8.360 nan 0.000 0.521 160 K N 1.450 121.947 120.400 0.162 0.000 2.044 160 K HA -0.149 4.135 4.320 -0.059 0.000 0.210 160 K C -0.100 176.601 176.600 0.168 0.000 1.049 160 K CA 1.317 57.687 56.287 0.139 0.000 0.927 160 K CB -0.208 32.358 32.500 0.111 0.000 0.713 160 K HN 0.106 nan 8.250 nan 0.000 0.443 161 D N -0.176 120.332 120.400 0.181 0.000 2.622 161 D HA 0.047 4.652 4.640 -0.059 0.000 0.262 161 D C 0.344 176.753 176.300 0.182 0.000 1.189 161 D CA -0.176 53.941 54.000 0.195 0.000 0.985 161 D CB 0.228 41.149 40.800 0.202 0.000 0.994 161 D HN 0.082 nan 8.370 nan 0.000 0.513 162 Y N 1.517 121.864 120.300 0.078 0.000 2.163 162 Y HA -0.243 4.275 4.550 -0.054 0.000 0.288 162 Y C 2.274 178.168 175.900 -0.011 0.000 1.136 162 Y CA 1.644 59.766 58.100 0.036 0.000 1.147 162 Y CB 0.202 38.686 38.460 0.039 0.000 0.987 162 Y HN 0.237 nan 8.280 nan 0.000 0.509 163 Q N 0.140 120.037 119.800 0.162 0.000 2.077 163 Q HA -0.352 3.953 4.340 -0.059 0.000 0.206 163 Q C 2.440 178.272 176.000 -0.279 0.000 0.989 163 Q CA 2.286 58.065 55.803 -0.040 0.000 0.853 163 Q CB -0.330 28.447 28.738 0.065 0.000 0.907 163 Q HN 0.673 nan 8.270 nan 0.000 0.418 164 Q N -0.194 119.542 119.800 -0.107 0.000 2.152 164 Q HA -0.225 4.080 4.340 -0.059 0.000 0.206 164 Q C 2.130 177.922 176.000 -0.347 0.000 0.985 164 Q CA 1.519 57.229 55.803 -0.156 0.000 0.863 164 Q CB -0.134 28.693 28.738 0.148 0.000 0.904 164 Q HN 0.438 nan 8.270 nan 0.000 0.422 165 L N -0.135 120.894 121.223 -0.323 0.000 1.994 165 L HA -0.167 4.137 4.340 -0.059 0.000 0.208 165 L C 2.239 178.856 176.870 -0.421 0.000 1.071 165 L CA 1.577 56.178 54.840 -0.397 0.000 0.745 165 L CB -0.736 41.117 42.059 -0.343 0.000 0.892 165 L HN 0.089 nan 8.230 nan 0.000 0.431 166 V N -0.366 119.269 119.914 -0.466 0.000 2.392 166 V HA -0.317 3.767 4.120 -0.059 0.000 0.249 166 V C 2.578 178.476 176.094 -0.327 0.000 1.059 166 V CA 2.020 64.091 62.300 -0.381 0.000 1.051 166 V CB -0.591 31.032 31.823 -0.334 0.000 0.658 166 V HN 0.443 nan 8.190 nan 0.000 0.455 167 L N -0.962 120.030 121.223 -0.385 0.000 2.072 167 L HA -0.110 4.195 4.340 -0.059 0.000 0.205 167 L C 2.324 179.000 176.870 -0.323 0.000 1.079 167 L CA 1.481 56.094 54.840 -0.379 0.000 0.752 167 L CB -0.319 41.413 42.059 -0.544 0.000 0.906 167 L HN 0.253 nan 8.230 nan 0.000 0.436 168 I N -0.468 119.887 120.570 -0.358 0.000 2.335 168 I HA -0.321 3.814 4.170 -0.059 0.000 0.251 168 I C 2.561 178.539 176.117 -0.232 0.000 1.129 168 I CA 1.275 62.382 61.300 -0.322 0.000 1.402 168 I CB -0.255 37.432 38.000 -0.522 0.000 1.069 168 I HN 0.206 nan 8.210 nan 0.000 0.424 169 R N 0.078 120.440 120.500 -0.230 0.000 2.189 169 R HA -0.115 4.190 4.340 -0.059 0.000 0.218 169 R C 2.153 178.355 176.300 -0.164 0.000 1.074 169 R CA 0.870 56.868 56.100 -0.170 0.000 0.991 169 R CB -0.141 30.058 30.300 -0.168 0.000 0.883 169 R HN 0.525 nan 8.270 nan 0.000 0.457 170 Q N 0.217 119.898 119.800 -0.199 0.000 2.187 170 Q HA -0.080 4.225 4.340 -0.059 0.000 0.199 170 Q C 2.070 177.915 176.000 -0.258 0.000 0.957 170 Q CA 0.697 56.379 55.803 -0.202 0.000 0.857 170 Q CB 0.018 28.628 28.738 -0.214 0.000 0.929 170 Q HN 0.173 nan 8.270 nan 0.000 0.453 171 L N 0.103 121.155 121.223 -0.286 0.000 1.988 171 L HA -0.129 4.176 4.340 -0.059 0.000 0.207 171 L C 2.114 178.817 176.870 -0.280 0.000 1.071 171 L CA 1.559 56.164 54.840 -0.390 0.000 0.744 171 L CB -0.729 41.175 42.059 -0.260 0.000 0.893 171 L HN -0.069 nan 8.230 nan 0.000 0.433 172 V N 0.402 120.234 119.914 -0.137 0.000 2.332 172 V HA -0.306 3.779 4.120 -0.059 0.000 0.248 172 V C 2.807 178.878 176.094 -0.038 0.000 1.055 172 V CA 1.776 64.047 62.300 -0.047 0.000 1.038 172 V CB -1.238 30.564 31.823 -0.035 0.000 0.651 172 V HN 0.674 nan 8.190 nan 0.000 0.450 173 A N -0.316 122.456 122.820 -0.079 0.000 1.872 173 A HA -0.178 4.106 4.320 -0.059 0.000 0.214 173 A C 1.966 179.526 177.584 -0.039 0.000 1.187 173 A CA 1.679 53.683 52.037 -0.054 0.000 0.614 173 A CB -0.558 18.401 19.000 -0.070 0.000 0.826 173 A HN 0.527 nan 8.150 nan 0.000 0.442 174 D N -0.799 119.534 120.400 -0.111 0.000 2.219 174 D HA -0.069 4.536 4.640 -0.059 0.000 0.205 174 D C 0.820 177.204 176.300 0.140 0.000 0.970 174 D CA 0.947 54.901 54.000 -0.077 0.000 0.851 174 D CB -0.229 40.427 40.800 -0.239 0.000 0.943 174 D HN 0.426 nan 8.370 nan 0.000 0.488 175 F N 0.018 119.957 119.950 -0.018 0.000 2.695 175 F HA 0.158 4.650 4.527 -0.059 0.000 0.303 175 F C 0.282 176.074 175.800 -0.014 0.000 1.091 175 F CA -0.772 57.220 58.000 -0.013 0.000 1.300 175 F CB -0.996 37.998 39.000 -0.010 0.000 1.071 175 F HN -0.175 nan 8.300 nan 0.000 0.578 176 N N 0.314 119.105 118.700 0.152 0.000 2.725 176 N HA -0.221 4.484 4.740 -0.059 0.000 0.249 176 N C -0.684 174.867 175.510 0.068 0.000 1.103 176 N CA 0.248 53.345 53.050 0.079 0.000 0.707 176 N CB -1.791 36.731 38.487 0.059 0.000 1.043 176 N HN 0.187 nan 8.380 nan 0.000 0.553 177 L N -0.217 121.056 121.223 0.084 0.000 2.416 177 L HA 0.190 4.495 4.340 -0.059 0.000 0.272 177 L C 0.692 177.581 176.870 0.033 0.000 1.161 177 L CA -0.015 54.864 54.840 0.065 0.000 0.845 177 L CB 0.401 42.509 42.059 0.081 0.000 1.119 177 L HN 0.089 nan 8.230 nan 0.000 0.464 178 D N 3.119 123.532 120.400 0.021 0.000 2.494 178 D HA 0.416 5.021 4.640 -0.059 0.000 0.217 178 D C -0.964 175.339 176.300 0.006 0.000 1.153 178 D CA 0.204 54.209 54.000 0.009 0.000 0.954 178 D CB 0.664 41.466 40.800 0.002 0.000 1.034 178 D HN 0.219 nan 8.370 nan 0.000 0.518 179 V N 1.782 121.698 119.914 0.003 0.000 3.108 179 V HA 0.709 4.794 4.120 -0.059 0.000 0.287 179 V C -1.543 174.540 176.094 -0.018 0.000 1.436 179 V CA -0.687 61.613 62.300 -0.001 0.000 1.001 179 V CB 1.817 33.650 31.823 0.017 0.000 1.141 179 V HN 0.415 nan 8.190 nan 0.000 0.443 180 A N 5.080 127.876 122.820 -0.040 0.000 2.290 180 A HA 0.797 5.082 4.320 -0.059 0.000 0.310 180 A C -0.633 176.880 177.584 -0.118 0.000 1.202 180 A CA -0.456 51.538 52.037 -0.071 0.000 0.837 180 A CB 1.365 20.318 19.000 -0.077 0.000 1.139 180 A HN 1.294 nan 8.150 nan 0.000 0.509 181 V N 3.837 123.689 119.914 -0.103 0.000 2.348 181 V HA 0.266 4.350 4.120 -0.059 0.000 0.270 181 V C -0.167 175.830 176.094 -0.161 0.000 1.037 181 V CA -0.348 61.893 62.300 -0.098 0.000 0.872 181 V CB 1.082 32.885 31.823 -0.034 0.000 1.002 181 V HN 0.582 nan 8.190 nan 0.000 0.464 182 V N 4.798 124.526 119.914 -0.310 0.000 2.333 182 V HA 0.588 4.672 4.120 -0.059 0.000 0.274 182 V C 0.877 176.912 176.094 -0.099 0.000 1.028 182 V CA -0.321 61.802 62.300 -0.294 0.000 0.851 182 V CB 1.442 32.878 31.823 -0.646 0.000 1.000 182 V HN 0.907 nan 8.190 nan 0.000 0.456 183 G N 3.832 112.626 108.800 -0.010 0.000 2.356 183 G HA2 0.542 4.467 3.960 -0.059 0.000 0.298 183 G HA3 0.542 4.467 3.960 -0.059 0.000 0.298 183 G C -0.784 174.174 174.900 0.097 0.000 1.145 183 G CA -0.302 44.837 45.100 0.065 0.000 0.850 183 G HN 0.525 nan 8.290 nan 0.000 0.487 184 V N 4.849 124.846 119.914 0.139 0.000 2.459 184 V HA 0.397 4.481 4.120 -0.059 0.000 0.295 184 V C -1.877 174.290 176.094 0.123 0.000 1.029 184 V CA -1.614 60.771 62.300 0.141 0.000 0.874 184 V CB 2.177 34.106 31.823 0.176 0.000 0.985 184 V HN 0.669 nan 8.190 nan 0.000 0.438 185 P HA 0.131 nan 4.420 nan 0.000 0.271 185 P C 0.064 177.416 177.300 0.088 0.000 1.218 185 P CA -0.040 63.117 63.100 0.095 0.000 0.780 185 P CB 0.269 32.015 31.700 0.077 0.000 0.901 186 T N 1.238 115.842 114.554 0.084 0.000 2.939 186 T HA 0.117 4.432 4.350 -0.059 0.000 0.319 186 T C 0.401 175.137 174.700 0.060 0.000 1.082 186 T CA 0.115 62.259 62.100 0.074 0.000 1.133 186 T CB 0.061 68.967 68.868 0.064 0.000 1.019 186 T HN 0.123 nan 8.240 nan 0.000 0.548 187 V N 4.037 123.986 119.914 0.057 0.000 2.459 187 V HA 0.483 4.567 4.120 -0.059 0.000 0.295 187 V C 0.282 176.392 176.094 0.026 0.000 1.029 187 V CA -0.700 61.629 62.300 0.049 0.000 0.874 187 V CB 1.624 33.487 31.823 0.068 0.000 0.985 187 V HN 0.708 nan 8.190 nan 0.000 0.438 188 R N 2.710 123.221 120.500 0.019 0.000 2.740 188 R HA 0.493 4.797 4.340 -0.059 0.000 0.282 188 R C -0.532 175.768 176.300 -0.001 0.000 0.969 188 R CA -0.865 55.237 56.100 0.004 0.000 0.918 188 R CB 2.168 32.474 30.300 0.010 0.000 1.175 188 R HN 0.686 nan 8.270 nan 0.000 0.464 189 E N 0.913 121.106 120.200 -0.012 0.000 2.410 189 E HA -0.000 4.314 4.350 -0.059 0.000 0.255 189 E C 0.790 177.388 176.600 -0.003 0.000 1.194 189 E CA 0.134 56.528 56.400 -0.010 0.000 0.955 189 E CB 0.593 30.283 29.700 -0.018 0.000 0.988 189 E HN 0.734 nan 8.360 nan 0.000 0.461 190 A N 1.867 124.686 122.820 -0.002 0.000 2.024 190 A HA -0.208 4.076 4.320 -0.059 0.000 0.220 190 A C 1.508 179.090 177.584 -0.002 0.000 1.164 190 A CA 1.970 54.007 52.037 0.000 0.000 0.643 190 A CB -0.444 18.557 19.000 0.001 0.000 0.806 190 A HN 0.654 nan 8.150 nan 0.000 0.451 191 D N -2.375 118.022 120.400 -0.005 0.000 2.355 191 D HA 0.231 4.836 4.640 -0.059 0.000 0.218 191 D C 1.217 177.513 176.300 -0.006 0.000 1.004 191 D CA 1.166 55.161 54.000 -0.007 0.000 0.880 191 D CB -0.384 40.410 40.800 -0.009 0.000 0.911 191 D HN 0.797 nan 8.370 nan 0.000 0.528 192 G N 0.159 108.956 108.800 -0.004 0.000 2.218 192 G HA2 -0.240 3.684 3.960 -0.059 0.000 0.216 192 G HA3 -0.240 3.684 3.960 -0.059 0.000 0.216 192 G C -0.014 174.883 174.900 -0.006 0.000 0.994 192 G CA -0.011 45.087 45.100 -0.002 0.000 0.637 192 G HN 0.441 nan 8.290 nan 0.000 0.505 193 L N 2.337 123.553 121.223 -0.012 0.000 2.513 193 L HA 0.645 4.949 4.340 -0.059 0.000 0.272 193 L C 1.036 177.892 176.870 -0.024 0.000 1.187 193 L CA 0.397 55.226 54.840 -0.019 0.000 0.895 193 L CB 0.393 42.437 42.059 -0.024 0.000 1.147 193 L HN 0.960 nan 8.230 nan 0.000 0.483 194 A N 7.144 129.951 122.820 -0.022 0.000 2.492 194 A HA 0.239 4.524 4.320 -0.059 0.000 0.254 194 A C 0.458 178.007 177.584 -0.059 0.000 1.091 194 A CA -0.370 51.654 52.037 -0.022 0.000 0.768 194 A CB -0.286 18.712 19.000 -0.004 0.000 1.028 194 A HN 0.817 nan 8.150 nan 0.000 0.498 195 M N 2.514 122.061 119.600 -0.088 0.000 2.284 195 M HA 0.137 4.582 4.480 -0.059 0.000 0.351 195 M C 0.510 176.610 176.300 -0.334 0.000 1.443 195 M CA 0.888 56.051 55.300 -0.229 0.000 1.031 195 M CB 0.141 32.585 32.600 -0.259 0.000 1.893 195 M HN 0.747 nan 8.290 nan 0.000 0.456 196 S N 0.606 116.095 115.700 -0.351 0.000 2.556 196 S HA 0.376 4.810 4.470 -0.059 0.000 0.271 196 S C 0.767 175.292 174.600 -0.125 0.000 1.135 196 S CA -0.322 57.771 58.200 -0.177 0.000 0.858 196 S CB 1.643 64.824 63.200 -0.031 0.000 1.114 196 S HN 0.815 nan 8.310 nan 0.000 0.468 197 S N 3.249 119.016 115.700 0.112 0.000 2.356 197 S HA -0.142 4.293 4.470 -0.059 0.000 0.223 197 S C 1.737 176.369 174.600 0.053 0.000 1.032 197 S CA 1.151 59.438 58.200 0.145 0.000 1.005 197 S CB -0.627 62.694 63.200 0.202 0.000 0.867 197 S HN 0.715 nan 8.310 nan 0.000 0.449 198 R N 2.260 122.787 120.500 0.044 0.000 2.185 198 R HA -0.017 4.288 4.340 -0.059 0.000 0.247 198 R C 1.573 177.872 176.300 -0.001 0.000 1.159 198 R CA 1.548 57.660 56.100 0.019 0.000 0.988 198 R CB -0.672 29.636 30.300 0.015 0.000 0.871 198 R HN 0.534 nan 8.270 nan 0.000 0.458 199 N N -0.261 118.429 118.700 -0.016 0.000 2.520 199 N HA -0.120 4.585 4.740 -0.059 0.000 0.185 199 N C 1.865 177.365 175.510 -0.016 0.000 1.068 199 N CA 1.278 54.313 53.050 -0.025 0.000 0.911 199 N CB -0.337 38.123 38.487 -0.046 0.000 0.961 199 N HN 0.366 nan 8.380 nan 0.000 0.446 200 R N 0.935 121.432 120.500 -0.005 0.000 2.082 200 R HA -0.092 4.213 4.340 -0.059 0.000 0.234 200 R C 1.640 177.940 176.300 0.000 0.000 1.136 200 R CA 1.660 57.761 56.100 0.002 0.000 0.935 200 R CB -2.108 28.201 30.300 0.014 0.000 0.842 200 R HN 0.401 nan 8.270 nan 0.000 0.430 201 Y N -0.697 119.604 120.300 0.001 0.000 2.788 201 Y HA 0.493 5.007 4.550 -0.059 0.000 0.341 201 Y C 0.919 176.815 175.900 -0.006 0.000 1.258 201 Y CA 0.227 58.326 58.100 -0.002 0.000 1.503 201 Y CB -0.236 38.223 38.460 -0.002 0.000 1.325 201 Y HN 0.821 nan 8.280 nan 0.000 0.614 202 L N 4.190 125.409 121.223 -0.007 0.000 5.451 202 L HA -0.073 4.232 4.340 -0.059 0.000 0.360 202 L C -1.136 175.729 176.870 -0.008 0.000 1.197 202 L CA -0.516 54.319 54.840 -0.009 0.000 0.843 202 L CB -0.376 41.676 42.059 -0.013 0.000 1.623 202 L HN 1.057 nan 8.230 nan 0.000 0.623 203 D N 4.288 124.683 120.400 -0.008 0.000 2.400 203 D HA 0.107 4.712 4.640 -0.059 0.000 0.238 203 D C -1.619 174.676 176.300 -0.008 0.000 1.157 203 D CA -1.367 52.628 54.000 -0.007 0.000 0.889 203 D CB 0.371 41.167 40.800 -0.006 0.000 1.199 203 D HN 0.286 nan 8.370 nan 0.000 0.436 204 P HA -0.147 nan 4.420 nan 0.000 0.229 204 P C 0.757 178.052 177.300 -0.008 0.000 1.150 204 P CA 1.025 64.121 63.100 -0.007 0.000 0.765 204 P CB 0.105 31.801 31.700 -0.006 0.000 0.783 205 A N 1.138 123.953 122.820 -0.008 0.000 1.861 205 A HA -0.181 4.104 4.320 -0.059 0.000 0.214 205 A C 2.344 179.922 177.584 -0.010 0.000 1.322 205 A CA 1.269 53.301 52.037 -0.008 0.000 0.601 205 A CB -1.486 17.510 19.000 -0.008 0.000 0.966 205 A HN 0.081 nan 8.150 nan 0.000 0.471 206 Q N -1.067 118.726 119.800 -0.010 0.000 2.197 206 Q HA -0.306 3.999 4.340 -0.059 0.000 0.211 206 Q C 2.206 178.197 176.000 -0.014 0.000 0.993 206 Q CA 2.224 58.020 55.803 -0.013 0.000 0.883 206 Q CB -0.270 28.460 28.738 -0.013 0.000 0.916 206 Q HN 0.584 nan 8.270 nan 0.000 0.418 207 R N 0.415 120.907 120.500 -0.013 0.000 2.127 207 R HA 0.027 4.332 4.340 -0.059 0.000 0.217 207 R C 1.874 178.165 176.300 -0.014 0.000 1.074 207 R CA 1.325 57.417 56.100 -0.014 0.000 0.991 207 R CB -0.463 29.829 30.300 -0.013 0.000 0.895 207 R HN 0.191 nan 8.270 nan 0.000 0.450 208 A N 0.377 123.190 122.820 -0.012 0.000 1.968 208 A HA 0.107 4.392 4.320 -0.059 0.000 0.217 208 A C 2.273 179.849 177.584 -0.013 0.000 1.169 208 A CA 1.314 53.344 52.037 -0.012 0.000 0.638 208 A CB -0.770 18.224 19.000 -0.010 0.000 0.812 208 A HN 0.458 nan 8.150 nan 0.000 0.446 209 A N -0.194 122.618 122.820 -0.013 0.000 2.066 209 A HA 0.274 4.559 4.320 -0.059 0.000 0.218 209 A C 2.327 179.900 177.584 -0.017 0.000 1.157 209 A CA 1.491 53.520 52.037 -0.015 0.000 0.670 209 A CB -0.728 18.263 19.000 -0.015 0.000 0.804 209 A HN 0.979 nan 8.150 nan 0.000 0.453 210 A N -0.636 122.173 122.820 -0.019 0.000 2.070 210 A HA -0.018 4.267 4.320 -0.059 0.000 0.220 210 A C 2.098 179.670 177.584 -0.021 0.000 1.159 210 A CA 1.501 53.525 52.037 -0.022 0.000 0.656 210 A CB -0.786 18.200 19.000 -0.022 0.000 0.800 210 A HN 0.692 nan 8.150 nan 0.000 0.453 211 V N -0.431 119.473 119.914 -0.018 0.000 3.078 211 V HA -0.060 4.025 4.120 -0.059 0.000 0.265 211 V C 2.541 178.626 176.094 -0.016 0.000 1.122 211 V CA 1.497 63.788 62.300 -0.016 0.000 1.141 211 V CB -0.651 31.163 31.823 -0.014 0.000 0.735 211 V HN 0.601 nan 8.190 nan 0.000 0.498 212 A N -0.235 122.574 122.820 -0.017 0.000 1.972 212 A HA -0.153 4.131 4.320 -0.059 0.000 0.219 212 A C 2.010 179.583 177.584 -0.018 0.000 1.169 212 A CA 1.925 53.952 52.037 -0.017 0.000 0.635 212 A CB -0.454 18.535 19.000 -0.018 0.000 0.810 212 A HN 0.509 nan 8.150 nan 0.000 0.446 213 L N 0.547 121.755 121.223 -0.023 0.000 1.955 213 L HA -0.206 4.099 4.340 -0.059 0.000 0.213 213 L C 3.102 179.961 176.870 -0.018 0.000 1.072 213 L CA 2.572 57.395 54.840 -0.028 0.000 0.755 213 L CB -0.759 41.279 42.059 -0.035 0.000 0.888 213 L HN 0.566 nan 8.230 nan 0.000 0.432 214 S N -0.957 114.735 115.700 -0.014 0.000 2.402 214 S HA -0.112 4.323 4.470 -0.059 0.000 0.229 214 S C 2.093 176.694 174.600 0.001 0.000 1.021 214 S CA 0.725 58.922 58.200 -0.005 0.000 0.974 214 S CB -0.715 62.483 63.200 -0.003 0.000 0.800 214 S HN 0.330 nan 8.310 nan 0.000 0.484 215 A N 2.128 124.946 122.820 -0.003 0.000 1.898 215 A HA 0.331 4.616 4.320 -0.059 0.000 0.216 215 A C 2.542 180.129 177.584 0.005 0.000 1.181 215 A CA 1.643 53.679 52.037 -0.001 0.000 0.620 215 A CB -1.451 17.544 19.000 -0.007 0.000 0.819 215 A HN 0.857 nan 8.150 nan 0.000 0.442 216 A N -0.231 122.589 122.820 0.000 0.000 1.933 216 A HA -0.011 4.274 4.320 -0.059 0.000 0.218 216 A C 2.151 179.741 177.584 0.010 0.000 1.175 216 A CA 1.410 53.449 52.037 0.003 0.000 0.628 216 A CB -0.543 18.454 19.000 -0.006 0.000 0.814 216 A HN 0.471 nan 8.150 nan 0.000 0.444 217 L N -0.162 121.065 121.223 0.006 0.000 2.056 217 L HA -0.153 4.152 4.340 -0.059 0.000 0.207 217 L C 3.001 179.890 176.870 0.032 0.000 1.078 217 L CA 1.941 56.786 54.840 0.008 0.000 0.749 217 L CB -1.010 41.048 42.059 -0.002 0.000 0.901 217 L HN 0.670 nan 8.230 nan 0.000 0.433 218 T N -3.044 111.541 114.554 0.051 0.000 2.985 218 T HA 0.030 4.344 4.350 -0.059 0.000 0.266 218 T C 1.930 176.742 174.700 0.185 0.000 1.076 218 T CA 0.707 62.876 62.100 0.115 0.000 1.135 218 T CB -0.099 68.827 68.868 0.096 0.000 0.890 218 T HN 0.261 nan 8.240 nan 0.000 0.480 219 A N 2.051 124.928 122.820 0.096 0.000 1.877 219 A HA 0.350 4.635 4.320 -0.059 0.000 0.216 219 A C 2.852 180.492 177.584 0.095 0.000 1.186 219 A CA 1.821 53.911 52.037 0.089 0.000 0.620 219 A CB -1.481 17.541 19.000 0.037 0.000 0.822 219 A HN 0.739 nan 8.150 nan 0.000 0.443 220 A N -0.114 122.737 122.820 0.053 0.000 1.908 220 A HA 0.107 4.392 4.320 -0.059 0.000 0.218 220 A C 2.481 180.072 177.584 0.011 0.000 1.181 220 A CA 2.227 54.279 52.037 0.025 0.000 0.627 220 A CB -1.001 18.005 19.000 0.010 0.000 0.818 220 A HN 1.111 nan 8.150 nan 0.000 0.445 221 A N -1.386 121.438 122.820 0.007 0.000 1.972 221 A HA -0.168 4.117 4.320 -0.059 0.000 0.219 221 A C 2.011 179.479 177.584 -0.194 0.000 1.169 221 A CA 1.484 53.469 52.037 -0.086 0.000 0.635 221 A CB -0.811 18.129 19.000 -0.100 0.000 0.810 221 A HN 0.719 nan 8.150 nan 0.000 0.446 222 H N -1.093 117.972 119.070 -0.007 0.000 2.448 222 H HA 0.146 4.667 4.556 -0.058 0.000 0.292 222 H C 2.362 177.687 175.328 -0.005 0.000 1.035 222 H CA 1.018 57.063 56.048 -0.005 0.000 1.349 222 H CB -0.049 29.711 29.762 -0.004 0.000 1.425 222 H HN 0.537 nan 8.280 nan 0.000 0.539 223 A N 1.151 124.019 122.820 0.081 0.000 2.168 223 A HA 0.110 4.395 4.320 -0.059 0.000 0.215 223 A C 2.487 180.078 177.584 0.012 0.000 1.152 223 A CA 0.873 52.936 52.037 0.044 0.000 0.716 223 A CB -0.379 18.643 19.000 0.037 0.000 0.794 223 A HN 0.385 nan 8.150 nan 0.000 0.465 224 A N 0.146 122.960 122.820 -0.010 0.000 2.067 224 A HA -0.052 4.232 4.320 -0.059 0.000 0.219 224 A C 2.320 179.892 177.584 -0.019 0.000 1.158 224 A CA 2.051 54.075 52.037 -0.022 0.000 0.661 224 A CB -1.273 17.701 19.000 -0.044 0.000 0.801 224 A HN 0.733 nan 8.150 nan 0.000 0.452 225 T N -1.825 112.719 114.554 -0.016 0.000 2.737 225 T HA -0.085 4.229 4.350 -0.059 0.000 0.269 225 T C 1.642 176.340 174.700 -0.003 0.000 1.040 225 T CA 1.527 63.621 62.100 -0.009 0.000 1.142 225 T CB -0.542 68.326 68.868 -0.001 0.000 0.861 225 T HN 0.653 nan 8.240 nan 0.000 0.456 226 A N 1.241 124.061 122.820 0.001 0.000 2.259 226 A HA 0.594 4.879 4.320 -0.059 0.000 0.208 226 A C 1.263 178.847 177.584 -0.001 0.000 1.201 226 A CA 0.323 52.361 52.037 0.002 0.000 0.824 226 A CB -1.080 17.924 19.000 0.006 0.000 0.838 226 A HN 1.529 nan 8.150 nan 0.000 0.485 227 G N -2.941 105.856 108.800 -0.005 0.000 2.629 227 G HA2 0.304 4.229 3.960 -0.059 0.000 0.686 227 G HA3 0.304 4.229 3.960 -0.059 0.000 0.686 227 G C 0.732 175.628 174.900 -0.007 0.000 1.232 227 G CA -0.180 44.916 45.100 -0.006 0.000 0.803 227 G HN 1.322 nan 8.290 nan 0.000 0.638 228 A N 0.281 123.096 122.820 -0.008 0.000 1.896 228 A HA -0.233 4.051 4.320 -0.059 0.000 0.220 228 A C 2.404 179.986 177.584 -0.004 0.000 1.206 228 A CA 3.241 55.273 52.037 -0.008 0.000 0.647 228 A CB -0.678 18.318 19.000 -0.008 0.000 0.828 228 A HN 1.877 nan 8.150 nan 0.000 0.455 229 Q N -0.345 119.454 119.800 -0.002 0.000 2.135 229 Q HA -0.053 4.251 4.340 -0.059 0.000 0.204 229 Q C 1.927 177.928 176.000 0.002 0.000 0.981 229 Q CA 2.367 58.170 55.803 0.000 0.000 0.856 229 Q CB -0.622 28.116 28.738 0.000 0.000 0.902 229 Q HN 0.612 nan 8.270 nan 0.000 0.425 230 A N -0.199 122.622 122.820 0.002 0.000 2.014 230 A HA 0.164 4.448 4.320 -0.059 0.000 0.218 230 A C 2.206 179.794 177.584 0.006 0.000 1.163 230 A CA 1.315 53.355 52.037 0.005 0.000 0.652 230 A CB -0.804 18.199 19.000 0.005 0.000 0.808 230 A HN 0.504 nan 8.150 nan 0.000 0.449 231 A N -0.526 122.296 122.820 0.003 0.000 1.968 231 A HA 0.128 4.412 4.320 -0.059 0.000 0.217 231 A C 2.095 179.682 177.584 0.004 0.000 1.169 231 A CA 1.201 53.240 52.037 0.003 0.000 0.638 231 A CB -0.365 18.631 19.000 -0.006 0.000 0.812 231 A HN 0.446 nan 8.150 nan 0.000 0.446 232 L N -0.894 120.331 121.223 0.004 0.000 2.102 232 L HA -0.076 4.229 4.340 -0.059 0.000 0.202 232 L C 2.072 178.946 176.870 0.007 0.000 1.076 232 L CA 1.034 55.878 54.840 0.006 0.000 0.761 232 L CB -0.451 41.613 42.059 0.007 0.000 0.921 232 L HN 0.221 nan 8.230 nan 0.000 0.444 233 D N 0.415 120.819 120.400 0.006 0.000 2.116 233 D HA -0.231 4.374 4.640 -0.059 0.000 0.193 233 D C 2.180 178.484 176.300 0.006 0.000 0.998 233 D CA 1.605 55.609 54.000 0.006 0.000 0.836 233 D CB -0.229 40.574 40.800 0.005 0.000 0.951 233 D HN 0.322 nan 8.370 nan 0.000 0.449 234 A N 1.119 123.944 122.820 0.008 0.000 1.869 234 A HA -0.216 4.069 4.320 -0.059 0.000 0.218 234 A C 2.357 179.946 177.584 0.008 0.000 1.203 234 A CA 3.189 55.232 52.037 0.010 0.000 0.638 234 A CB -1.086 17.924 19.000 0.017 0.000 0.831 234 A HN 0.282 nan 8.150 nan 0.000 0.450 235 A N -0.225 122.600 122.820 0.008 0.000 1.902 235 A HA -0.134 4.150 4.320 -0.059 0.000 0.217 235 A C 2.184 179.769 177.584 0.002 0.000 1.181 235 A CA 2.228 54.268 52.037 0.005 0.000 0.623 235 A CB -0.463 18.540 19.000 0.004 0.000 0.818 235 A HN 0.649 nan 8.150 nan 0.000 0.443 236 R N 0.219 120.721 120.500 0.004 0.000 2.092 236 R HA 0.043 4.348 4.340 -0.059 0.000 0.231 236 R C 2.025 178.325 176.300 0.000 0.000 1.119 236 R CA 1.918 58.020 56.100 0.003 0.000 0.970 236 R CB -0.756 29.548 30.300 0.006 0.000 0.864 236 R HN 0.311 nan 8.270 nan 0.000 0.440 237 A N 0.431 123.252 122.820 0.001 0.000 1.933 237 A HA -0.076 4.209 4.320 -0.059 0.000 0.218 237 A C 2.316 179.899 177.584 -0.002 0.000 1.175 237 A CA 1.745 53.782 52.037 0.000 0.000 0.628 237 A CB -0.633 18.368 19.000 0.002 0.000 0.814 237 A HN 0.213 nan 8.150 nan 0.000 0.444 238 V N 0.077 119.990 119.914 -0.002 0.000 2.358 238 V HA -0.228 3.857 4.120 -0.059 0.000 0.246 238 V C 2.545 178.634 176.094 -0.008 0.000 1.047 238 V CA 1.883 64.180 62.300 -0.004 0.000 1.035 238 V CB -0.775 31.046 31.823 -0.003 0.000 0.658 238 V HN 0.571 nan 8.190 nan 0.000 0.452 239 L N -0.319 120.898 121.223 -0.009 0.000 2.056 239 L HA -0.160 4.144 4.340 -0.059 0.000 0.207 239 L C 2.335 179.199 176.870 -0.011 0.000 1.078 239 L CA 1.454 56.286 54.840 -0.013 0.000 0.749 239 L CB -0.855 41.194 42.059 -0.017 0.000 0.901 239 L HN 0.290 nan 8.230 nan 0.000 0.433 240 D N 0.608 121.003 120.400 -0.008 0.000 2.221 240 D HA -0.155 4.450 4.640 -0.059 0.000 0.204 240 D C 1.920 178.216 176.300 -0.006 0.000 0.982 240 D CA 1.516 55.513 54.000 -0.006 0.000 0.857 240 D CB 0.072 40.870 40.800 -0.003 0.000 0.934 240 D HN 0.352 nan 8.370 nan 0.000 0.475 241 A N -0.272 122.544 122.820 -0.007 0.000 2.307 241 A HA 0.479 4.764 4.320 -0.059 0.000 0.218 241 A C 0.832 178.411 177.584 -0.008 0.000 1.228 241 A CA 0.160 52.193 52.037 -0.007 0.000 0.857 241 A CB 0.143 19.140 19.000 -0.006 0.000 0.897 241 A HN 0.118 nan 8.150 nan 0.000 0.495 242 A N 1.749 124.563 122.820 -0.010 0.000 2.271 242 A HA 0.631 4.916 4.320 -0.059 0.000 0.317 242 A C -2.650 174.928 177.584 -0.011 0.000 1.245 242 A CA -1.809 50.221 52.037 -0.011 0.000 0.857 242 A CB 0.279 19.271 19.000 -0.014 0.000 1.175 242 A HN 0.185 nan 8.150 nan 0.000 0.512 243 P HA 0.168 nan 4.420 nan 0.000 0.259 243 P C 0.760 178.053 177.300 -0.011 0.000 1.211 243 P CA 1.431 64.525 63.100 -0.010 0.000 0.810 243 P CB 0.290 31.985 31.700 -0.009 0.000 0.815 244 G N 2.122 110.915 108.800 -0.011 0.000 2.212 244 G HA2 -0.163 3.762 3.960 -0.059 0.000 0.255 244 G HA3 -0.163 3.762 3.960 -0.059 0.000 0.255 244 G C -0.224 174.666 174.900 -0.016 0.000 1.062 244 G CA -0.351 44.741 45.100 -0.013 0.000 0.815 244 G HN 0.519 nan 8.290 nan 0.000 0.497 245 V N 0.397 120.300 119.914 -0.018 0.000 2.357 245 V HA 0.761 4.846 4.120 -0.059 0.000 0.284 245 V C 0.568 176.648 176.094 -0.023 0.000 1.018 245 V CA -0.212 62.075 62.300 -0.023 0.000 0.841 245 V CB 1.551 33.359 31.823 -0.025 0.000 0.991 245 V HN 1.195 nan 8.190 nan 0.000 0.437 246 A N 5.468 128.272 122.820 -0.026 0.000 2.249 246 A HA 0.719 5.004 4.320 -0.059 0.000 0.314 246 A C -0.348 177.216 177.584 -0.034 0.000 1.290 246 A CA -0.442 51.581 52.037 -0.023 0.000 0.893 246 A CB 0.867 19.856 19.000 -0.018 0.000 1.165 246 A HN 0.623 nan 8.150 nan 0.000 0.530 247 V N 3.569 123.464 119.914 -0.032 0.000 2.508 247 V HA 0.054 4.139 4.120 -0.059 0.000 0.281 247 V C 0.635 176.706 176.094 -0.038 0.000 1.041 247 V CA 0.117 62.388 62.300 -0.048 0.000 1.016 247 V CB 0.930 32.734 31.823 -0.032 0.000 0.984 247 V HN 0.981 nan 8.190 nan 0.000 0.478 248 D N 2.764 123.118 120.400 -0.076 0.000 2.149 248 D HA 0.060 4.664 4.640 -0.059 0.000 0.206 248 D C 0.052 176.401 176.300 0.082 0.000 0.967 248 D CA 1.565 55.556 54.000 -0.016 0.000 0.848 248 D CB 0.355 41.142 40.800 -0.023 0.000 0.998 248 D HN 0.707 nan 8.370 nan 0.000 0.474 249 Y N -1.186 119.115 120.300 0.002 0.000 2.597 249 Y HA 0.607 5.121 4.550 -0.060 0.000 0.340 249 Y C -1.710 174.191 175.900 0.002 0.000 1.097 249 Y CA -1.640 56.463 58.100 0.004 0.000 1.037 249 Y CB 1.189 39.654 38.460 0.008 0.000 1.305 249 Y HN -0.221 nan 8.280 nan 0.000 0.463 250 L N 2.374 123.729 121.223 0.220 0.000 2.482 250 L HA 0.649 4.954 4.340 -0.059 0.000 0.269 250 L C -1.527 175.429 176.870 0.145 0.000 0.967 250 L CA -0.218 54.707 54.840 0.141 0.000 0.851 250 L CB 1.839 43.925 42.059 0.046 0.000 1.242 250 L HN 0.868 nan 8.230 nan 0.000 0.404 251 E N 4.123 124.415 120.200 0.153 0.000 2.308 251 E HA 0.415 4.729 4.350 -0.059 0.000 0.275 251 E C -1.934 174.691 176.600 0.042 0.000 0.890 251 E CA -0.923 55.531 56.400 0.090 0.000 0.754 251 E CB 2.919 32.663 29.700 0.074 0.000 1.207 251 E HN 0.429 nan 8.360 nan 0.000 0.426 252 L N 3.459 124.691 121.223 0.015 0.000 2.313 252 L HA 0.514 4.819 4.340 -0.059 0.000 0.283 252 L C -0.775 176.088 176.870 -0.012 0.000 1.013 252 L CA -0.107 54.730 54.840 -0.004 0.000 0.816 252 L CB 0.780 42.836 42.059 -0.005 0.000 1.236 252 L HN 0.518 nan 8.230 nan 0.000 0.419 253 R N 2.500 122.988 120.500 -0.021 0.000 2.817 253 R HA 0.373 4.677 4.340 -0.059 0.000 0.268 253 R C -1.117 175.174 176.300 -0.014 0.000 1.027 253 R CA -0.939 55.152 56.100 -0.015 0.000 0.928 253 R CB 1.784 32.079 30.300 -0.008 0.000 1.228 253 R HN 0.775 nan 8.270 nan 0.000 0.469 254 D N 1.031 121.429 120.400 -0.003 0.000 2.371 254 D HA -0.001 4.604 4.640 -0.059 0.000 0.242 254 D C 1.268 177.587 176.300 0.031 0.000 1.218 254 D CA -0.199 53.804 54.000 0.005 0.000 0.945 254 D CB 0.911 41.712 40.800 0.003 0.000 1.137 254 D HN 0.540 nan 8.370 nan 0.000 0.464 255 I N -1.226 119.371 120.570 0.044 0.000 2.614 255 I HA 0.091 4.226 4.170 -0.059 0.000 0.258 255 I C 1.797 178.009 176.117 0.158 0.000 1.189 255 I CA 1.195 62.563 61.300 0.113 0.000 1.462 255 I CB -0.375 37.686 38.000 0.102 0.000 1.092 255 I HN 0.370 nan 8.210 nan 0.000 0.442 256 G N 0.684 109.525 108.800 0.069 0.000 3.233 256 G HA2 0.351 4.276 3.960 -0.059 0.000 0.227 256 G HA3 0.351 4.276 3.960 -0.059 0.000 0.227 256 G C 0.909 175.821 174.900 0.020 0.000 1.175 256 G CA -0.207 44.907 45.100 0.024 0.000 0.781 256 G HN 0.455 nan 8.290 nan 0.000 0.542 257 L N -1.455 119.806 121.223 0.063 0.000 4.496 257 L HA -0.188 4.117 4.340 -0.059 0.000 0.419 257 L C 1.659 178.527 176.870 -0.003 0.000 1.139 257 L CA -0.001 54.863 54.840 0.040 0.000 0.975 257 L CB -1.853 40.232 42.059 0.043 0.000 2.099 257 L HN 0.380 nan 8.230 nan 0.000 0.818 258 G N -0.292 108.504 108.800 -0.006 0.000 2.553 258 G HA2 0.390 4.314 3.960 -0.059 0.000 0.278 258 G HA3 0.390 4.314 3.960 -0.059 0.000 0.278 258 G C -1.445 173.448 174.900 -0.012 0.000 1.349 258 G CA -0.172 44.920 45.100 -0.014 0.000 1.037 258 G HN 0.009 nan 8.290 nan 0.000 0.508 259 P HA -0.101 nan 4.420 nan 0.000 0.229 259 P C 0.504 177.797 177.300 -0.012 0.000 0.941 259 P CA 2.994 66.086 63.100 -0.013 0.000 1.063 259 P CB 0.029 31.723 31.700 -0.011 0.000 0.648 260 M N -2.560 117.034 119.600 -0.010 0.000 2.098 260 M HA 0.367 4.812 4.480 -0.059 0.000 0.265 260 M C -2.429 173.865 176.300 -0.009 0.000 0.940 260 M CA -1.658 53.637 55.300 -0.010 0.000 1.007 260 M CB 0.785 33.380 32.600 -0.008 0.000 1.823 260 M HN 0.038 nan 8.290 nan 0.000 0.453 261 P HA 0.181 nan 4.420 nan 0.000 0.234 261 P C 1.611 178.906 177.300 -0.009 0.000 1.365 261 P CA 1.988 65.082 63.100 -0.010 0.000 0.816 261 P CB -1.461 30.230 31.700 -0.013 0.000 1.636 262 L N -2.092 119.126 121.223 -0.008 0.000 3.844 262 L HA -0.363 3.942 4.340 -0.059 0.000 0.053 262 L C 1.226 178.091 176.870 -0.008 0.000 4.173 262 L CA 2.564 57.399 54.840 -0.007 0.000 0.839 262 L CB -2.520 39.535 42.059 -0.007 0.000 3.418 262 L HN 0.402 nan 8.230 nan 0.000 0.866 263 N N -1.111 117.584 118.700 -0.008 0.000 2.393 263 N HA 0.476 5.181 4.740 -0.059 0.000 0.256 263 N C 0.605 176.109 175.510 -0.011 0.000 1.449 263 N CA 1.413 54.457 53.050 -0.009 0.000 0.887 263 N CB 0.434 38.916 38.487 -0.008 0.000 1.374 263 N HN 1.253 nan 8.380 nan 0.000 0.503 264 G N -0.635 108.158 108.800 -0.011 0.000 2.662 264 G HA2 0.342 4.267 3.960 -0.059 0.000 0.207 264 G HA3 0.342 4.267 3.960 -0.059 0.000 0.207 264 G C -0.013 174.878 174.900 -0.015 0.000 1.154 264 G CA 0.685 45.778 45.100 -0.011 0.000 0.837 264 G HN 0.494 nan 8.290 nan 0.000 0.580 265 S N -1.947 113.743 115.700 -0.016 0.000 2.709 265 S HA 0.535 4.970 4.470 -0.059 0.000 0.305 265 S C -0.513 174.077 174.600 -0.017 0.000 0.974 265 S CA 0.598 58.787 58.200 -0.019 0.000 0.837 265 S CB 0.741 63.933 63.200 -0.014 0.000 1.032 265 S HN 1.592 nan 8.310 nan 0.000 0.461 266 G N 2.380 111.164 108.800 -0.027 0.000 2.450 266 G HA2 0.655 4.579 3.960 -0.059 0.000 0.273 266 G HA3 0.655 4.579 3.960 -0.059 0.000 0.273 266 G C -1.834 173.024 174.900 -0.070 0.000 1.221 266 G CA -0.700 44.381 45.100 -0.032 0.000 0.900 266 G HN 0.828 nan 8.290 nan 0.000 0.483 267 R N -0.976 119.466 120.500 -0.096 0.000 2.686 267 R HA 0.739 5.044 4.340 -0.059 0.000 0.283 267 R C -1.682 174.541 176.300 -0.128 0.000 0.978 267 R CA -0.613 55.376 56.100 -0.185 0.000 0.897 267 R CB 1.758 31.829 30.300 -0.382 0.000 1.192 267 R HN 0.609 nan 8.270 nan 0.000 0.457 268 L N 4.706 125.855 121.223 -0.124 0.000 2.322 268 L HA 0.655 4.960 4.340 -0.059 0.000 0.281 268 L C -1.779 175.060 176.870 -0.051 0.000 1.014 268 L CA -0.446 54.358 54.840 -0.061 0.000 0.815 268 L CB 1.434 43.468 42.059 -0.042 0.000 1.247 268 L HN 0.606 nan 8.230 nan 0.000 0.421 269 L N 5.580 126.817 121.223 0.023 0.000 2.408 269 L HA 0.790 5.094 4.340 -0.059 0.000 0.268 269 L C -0.825 176.112 176.870 0.112 0.000 0.986 269 L CA -0.614 54.280 54.840 0.089 0.000 0.820 269 L CB 2.109 44.290 42.059 0.203 0.000 1.303 269 L HN 0.404 nan 8.230 nan 0.000 0.411 270 V N 1.698 121.610 119.914 -0.003 0.000 2.841 270 V HA 0.950 5.034 4.120 -0.059 0.000 0.310 270 V C -1.235 174.645 176.094 -0.356 0.000 1.090 270 V CA -0.228 61.972 62.300 -0.167 0.000 0.930 270 V CB 2.063 33.831 31.823 -0.093 0.000 1.014 270 V HN 0.862 nan 8.190 nan 0.000 0.425 271 A N 4.798 127.228 122.820 -0.651 0.000 2.359 271 A HA 1.035 5.320 4.320 -0.059 0.000 0.303 271 A C -0.568 176.809 177.584 -0.345 0.000 1.066 271 A CA 0.065 51.757 52.037 -0.575 0.000 0.730 271 A CB 1.704 20.100 19.000 -1.006 0.000 1.211 271 A HN 2.090 nan 8.150 nan 0.000 0.439 272 A N 2.302 125.006 122.820 -0.193 0.000 2.574 272 A HA 0.786 5.071 4.320 -0.059 0.000 0.297 272 A C -0.656 176.881 177.584 -0.077 0.000 1.062 272 A CA -0.694 51.272 52.037 -0.118 0.000 0.686 272 A CB 1.189 20.132 19.000 -0.095 0.000 1.285 272 A HN 0.809 nan 8.150 nan 0.000 0.403 273 R N 0.218 120.685 120.500 -0.056 0.000 2.349 273 R HA 0.604 4.909 4.340 -0.059 0.000 0.299 273 R C -1.389 174.892 176.300 -0.032 0.000 1.027 273 R CA -0.334 55.743 56.100 -0.039 0.000 0.958 273 R CB 1.026 31.308 30.300 -0.030 0.000 1.047 273 R HN 0.521 nan 8.270 nan 0.000 0.468 274 L N 3.312 124.518 121.223 -0.028 0.000 2.366 274 L HA 0.370 4.675 4.340 -0.059 0.000 0.266 274 L C 0.746 177.606 176.870 -0.017 0.000 1.010 274 L CA 0.217 55.044 54.840 -0.022 0.000 0.879 274 L CB 1.634 43.680 42.059 -0.022 0.000 1.228 274 L HN 0.969 nan 8.230 nan 0.000 0.439 275 G N 2.124 110.915 108.800 -0.015 0.000 2.531 275 G HA2 -0.347 3.577 3.960 -0.059 0.000 0.274 275 G HA3 -0.347 3.577 3.960 -0.059 0.000 0.274 275 G C 0.648 175.540 174.900 -0.014 0.000 1.159 275 G CA 0.277 45.369 45.100 -0.013 0.000 0.969 275 G HN 0.502 nan 8.290 nan 0.000 0.554 276 T N -0.336 114.211 114.554 -0.012 0.000 3.107 276 T HA 0.352 4.667 4.350 -0.059 0.000 0.249 276 T C 1.010 175.701 174.700 -0.015 0.000 1.096 276 T CA 1.353 63.445 62.100 -0.013 0.000 1.012 276 T CB 0.054 68.916 68.868 -0.011 0.000 0.977 276 T HN 0.744 nan 8.240 nan 0.000 0.527 277 T N 3.434 117.979 114.554 -0.015 0.000 2.776 277 T HA 0.260 4.575 4.350 -0.059 0.000 0.292 277 T C 0.141 174.828 174.700 -0.023 0.000 0.921 277 T CA -0.401 61.689 62.100 -0.016 0.000 1.038 277 T CB 0.485 69.344 68.868 -0.014 0.000 0.910 277 T HN 0.243 nan 8.240 nan 0.000 0.536 278 R N 3.518 124.003 120.500 -0.025 0.000 2.298 278 R HA 0.441 4.746 4.340 -0.059 0.000 0.310 278 R C -0.598 175.680 176.300 -0.037 0.000 1.068 278 R CA -0.326 55.752 56.100 -0.036 0.000 0.957 278 R CB 0.275 30.552 30.300 -0.038 0.000 1.003 278 R HN 0.563 nan 8.270 nan 0.000 0.454 279 L N 5.570 126.763 121.223 -0.051 0.000 2.342 279 L HA 0.589 4.893 4.340 -0.059 0.000 0.271 279 L C -0.601 176.228 176.870 -0.068 0.000 1.008 279 L CA -0.942 53.870 54.840 -0.046 0.000 0.818 279 L CB 1.585 43.620 42.059 -0.041 0.000 1.296 279 L HN 0.414 nan 8.230 nan 0.000 0.427 280 L N 0.851 122.050 121.223 -0.040 0.000 2.333 280 L HA 0.785 5.090 4.340 -0.059 0.000 0.263 280 L C -1.254 175.607 176.870 -0.015 0.000 1.014 280 L CA -0.663 54.152 54.840 -0.042 0.000 0.820 280 L CB 2.256 44.324 42.059 0.014 0.000 1.352 280 L HN 0.508 nan 8.230 nan 0.000 0.421 281 D N 0.305 120.696 120.400 -0.014 0.000 2.683 281 D HA 0.416 5.021 4.640 -0.059 0.000 0.246 281 D C -1.906 174.394 176.300 0.001 0.000 1.238 281 D CA -0.315 53.685 54.000 0.000 0.000 0.759 281 D CB 2.556 43.347 40.800 -0.015 0.000 1.349 281 D HN 0.768 nan 8.370 nan 0.000 0.426 282 N N 0.550 119.248 118.700 -0.003 0.000 2.927 282 N HA 0.701 5.406 4.740 -0.059 0.000 0.248 282 N C -1.740 173.732 175.510 -0.064 0.000 1.443 282 N CA -0.748 52.273 53.050 -0.047 0.000 0.870 282 N CB 1.649 40.083 38.487 -0.088 0.000 1.444 282 N HN 0.403 nan 8.380 nan 0.000 0.519 283 I N -0.478 120.027 120.570 -0.109 0.000 2.842 283 I HA 0.647 4.781 4.170 -0.059 0.000 0.297 283 I C -0.819 175.222 176.117 -0.126 0.000 1.380 283 I CA -1.086 60.164 61.300 -0.085 0.000 1.018 283 I CB 2.049 40.023 38.000 -0.044 0.000 1.311 283 I HN 0.997 nan 8.210 nan 0.000 0.439 284 A N 7.018 129.781 122.820 -0.094 0.000 2.531 284 A HA 0.464 4.749 4.320 -0.059 0.000 0.236 284 A C -0.618 176.920 177.584 -0.075 0.000 1.062 284 A CA 0.481 52.470 52.037 -0.080 0.000 0.760 284 A CB 0.021 18.995 19.000 -0.043 0.000 0.995 284 A HN 0.503 nan 8.150 nan 0.000 0.501 285 I N 1.499 122.026 120.570 -0.072 0.000 2.607 285 I HA 0.294 4.429 4.170 -0.059 0.000 0.290 285 I C -1.005 175.078 176.117 -0.057 0.000 1.129 285 I CA -0.403 60.856 61.300 -0.068 0.000 1.042 285 I CB 2.223 40.186 38.000 -0.061 0.000 1.242 285 I HN 0.716 nan 8.210 nan 0.000 0.421 286 E N 5.704 125.868 120.200 -0.061 0.000 2.171 286 E HA 0.491 4.806 4.350 -0.059 0.000 0.271 286 E C -0.650 175.925 176.600 -0.041 0.000 0.916 286 E CA -0.582 55.791 56.400 -0.045 0.000 0.774 286 E CB 2.009 31.684 29.700 -0.042 0.000 1.128 286 E HN 0.247 nan 8.360 nan 0.000 0.403 287 I N 2.631 123.183 120.570 -0.030 0.000 2.371 287 I HA 0.550 4.685 4.170 -0.059 0.000 0.290 287 I C 1.117 177.222 176.117 -0.019 0.000 1.028 287 I CA 0.030 61.316 61.300 -0.023 0.000 1.345 287 I CB -0.385 37.605 38.000 -0.018 0.000 1.407 287 I HN 0.645 nan 8.210 nan 0.000 0.501 288 G N 0.000 108.790 108.800 -0.017 0.000 5.446 288 G HA2 0.000 3.925 3.960 -0.059 0.000 0.244 288 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925