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 1ong_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LCGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELCAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.713 174.600 0.188 0.000 1.055 26 S CA 0.000 58.257 58.200 0.096 0.000 1.107 26 S CB 0.000 63.252 63.200 0.087 0.000 0.593 27 P HA 0.266 nan 4.420 nan 0.000 0.273 27 P C -0.672 176.561 177.300 -0.112 0.000 1.250 27 P CA -0.556 62.545 63.100 0.001 0.000 0.793 27 P CB 0.300 31.972 31.700 -0.046 0.000 1.011 28 Q N 1.027 120.617 119.800 -0.351 0.000 2.414 28 Q HA -0.029 4.309 4.340 -0.004 0.000 0.288 28 Q C -1.540 174.309 176.000 -0.252 0.000 1.086 28 Q CA -0.716 54.762 55.803 -0.542 0.000 0.943 28 Q CB -0.735 27.779 28.738 -0.373 0.000 1.282 28 Q HN 0.316 nan 8.270 nan 0.000 0.438 29 P HA -0.176 nan 4.420 nan 0.000 0.216 29 P C 1.384 178.601 177.300 -0.138 0.000 1.153 29 P CA 1.240 64.284 63.100 -0.093 0.000 0.858 29 P CB 0.148 31.823 31.700 -0.042 0.000 0.789 30 L N -0.773 120.360 121.223 -0.150 0.000 2.046 30 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 30 L C 2.706 179.412 176.870 -0.273 0.000 1.077 30 L CA 1.905 56.625 54.840 -0.200 0.000 0.747 30 L CB -0.922 41.062 42.059 -0.124 0.000 0.896 30 L HN 0.055 nan 8.230 nan 0.000 0.432 31 E N -0.218 119.861 120.200 -0.203 0.000 2.077 31 E HA -0.309 4.039 4.350 -0.004 0.000 0.193 31 E C 1.935 178.424 176.600 -0.184 0.000 0.989 31 E CA 1.649 57.938 56.400 -0.184 0.000 0.800 31 E CB -0.133 29.486 29.700 -0.134 0.000 0.746 31 E HN 0.537 nan 8.360 nan 0.000 0.452 32 Q N 0.148 119.853 119.800 -0.159 0.000 2.119 32 Q HA 0.026 4.364 4.340 -0.004 0.000 0.201 32 Q C 2.122 178.017 176.000 -0.175 0.000 0.972 32 Q CA 2.061 57.787 55.803 -0.128 0.000 0.847 32 Q CB -0.524 28.166 28.738 -0.080 0.000 0.903 32 Q HN 0.631 nan 8.270 nan 0.000 0.433 33 I N 0.099 120.515 120.570 -0.256 0.000 2.226 33 I HA -0.309 3.858 4.170 -0.004 0.000 0.245 33 I C 2.138 177.996 176.117 -0.432 0.000 1.100 33 I CA 1.410 62.500 61.300 -0.350 0.000 1.374 33 I CB -0.238 37.465 38.000 -0.495 0.000 1.057 33 I HN 0.173 nan 8.210 nan 0.000 0.413 34 K N 0.164 120.255 120.400 -0.516 0.000 2.026 34 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 34 K C 2.178 178.665 176.600 -0.188 0.000 1.048 34 K CA 1.206 57.242 56.287 -0.418 0.000 0.929 34 K CB -0.346 31.922 32.500 -0.386 0.000 0.713 34 K HN 0.131 nan 8.250 nan 0.000 0.439 35 L N 1.205 122.336 121.223 -0.152 0.000 2.079 35 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 35 L C 2.826 179.660 176.870 -0.061 0.000 1.081 35 L CA 2.123 56.912 54.840 -0.086 0.000 0.752 35 L CB -1.449 40.566 42.059 -0.073 0.000 0.896 35 L HN 0.544 nan 8.230 nan 0.000 0.433 36 S N -1.322 114.334 115.700 -0.074 0.000 2.368 36 S HA -0.251 4.217 4.470 -0.004 0.000 0.225 36 S C 1.802 176.400 174.600 -0.004 0.000 1.030 36 S CA 1.526 59.703 58.200 -0.038 0.000 0.999 36 S CB -0.543 62.631 63.200 -0.043 0.000 0.844 36 S HN 0.716 nan 8.310 nan 0.000 0.459 37 E N 1.545 121.746 120.200 0.002 0.000 2.058 37 E HA -0.145 4.203 4.350 -0.004 0.000 0.194 37 E C 2.591 179.221 176.600 0.050 0.000 0.997 37 E CA 1.562 58.003 56.400 0.068 0.000 0.801 37 E CB -0.366 29.415 29.700 0.134 0.000 0.746 37 E HN 0.841 nan 8.360 nan 0.000 0.450 38 S N 0.962 116.675 115.700 0.022 0.000 2.368 38 S HA -0.236 4.232 4.470 -0.004 0.000 0.225 38 S C 2.010 176.620 174.600 0.017 0.000 1.030 38 S CA 1.143 59.355 58.200 0.020 0.000 0.999 38 S CB -0.290 62.912 63.200 0.004 0.000 0.844 38 S HN 0.224 nan 8.310 nan 0.000 0.459 39 Q N 0.530 120.335 119.800 0.008 0.000 2.123 39 Q HA 0.189 4.527 4.340 -0.004 0.000 0.199 39 Q C 2.225 178.235 176.000 0.017 0.000 0.966 39 Q CA 1.242 57.050 55.803 0.008 0.000 0.845 39 Q CB -0.278 28.459 28.738 -0.001 0.000 0.907 39 Q HN 0.557 nan 8.270 nan 0.000 0.439 40 L N -0.205 121.034 121.223 0.027 0.000 2.418 40 L HA 0.043 4.380 4.340 -0.004 0.000 0.218 40 L C 0.438 177.334 176.870 0.043 0.000 1.125 40 L CA -0.086 54.776 54.840 0.036 0.000 0.835 40 L CB 0.139 42.226 42.059 0.048 0.000 0.953 40 L HN 0.012 nan 8.230 nan 0.000 0.454 41 S N 0.500 116.227 115.700 0.046 0.000 3.550 41 S HA -0.129 4.338 4.470 -0.004 0.000 0.372 41 S C 0.329 174.966 174.600 0.062 0.000 0.966 41 S CA 0.454 58.684 58.200 0.050 0.000 1.229 41 S CB -1.553 61.669 63.200 0.037 0.000 0.917 41 S HN 0.701 nan 8.310 nan 0.000 0.496 42 G N -0.123 108.728 108.800 0.084 0.000 2.725 42 G HA2 0.680 4.637 3.960 -0.004 0.000 0.288 42 G HA3 0.680 4.637 3.960 -0.004 0.000 0.288 42 G C -1.057 173.937 174.900 0.158 0.000 1.399 42 G CA -1.058 44.106 45.100 0.108 0.000 0.859 42 G HN 0.367 nan 8.290 nan 0.000 0.479 43 R N -0.114 120.503 120.500 0.194 0.000 2.349 43 R HA 0.604 4.942 4.340 -0.004 0.000 0.299 43 R C -1.095 175.461 176.300 0.426 0.000 1.027 43 R CA -0.314 55.962 56.100 0.293 0.000 0.958 43 R CB 1.323 31.751 30.300 0.213 0.000 1.047 43 R HN 0.243 nan 8.270 nan 0.000 0.468 44 V N 2.958 123.151 119.914 0.465 0.000 2.555 44 V HA 0.616 4.734 4.120 -0.004 0.000 0.302 44 V C 0.299 176.645 176.094 0.420 0.000 1.038 44 V CA -0.689 61.829 62.300 0.363 0.000 0.887 44 V CB 1.906 33.889 31.823 0.266 0.000 0.991 44 V HN 0.959 nan 8.190 nan 0.000 0.434 45 G N 3.712 112.458 108.800 -0.089 0.000 2.513 45 G HA2 0.749 4.707 3.960 -0.004 0.000 0.317 45 G HA3 0.749 4.707 3.960 -0.004 0.000 0.317 45 G C -1.134 173.722 174.900 -0.075 0.000 1.277 45 G CA -0.538 44.467 45.100 -0.158 0.000 0.955 45 G HN 0.659 nan 8.290 nan 0.000 0.484 46 M N 2.717 122.377 119.600 0.100 0.000 2.465 46 M HA 0.713 5.191 4.480 -0.004 0.000 0.284 46 M C -2.203 174.145 176.300 0.081 0.000 1.212 46 M CA -0.909 54.426 55.300 0.059 0.000 0.910 46 M CB 2.562 35.207 32.600 0.076 0.000 1.725 46 M HN 0.508 nan 8.290 nan 0.000 0.477 47 I N 2.382 122.976 120.570 0.040 0.000 2.647 47 I HA 0.483 4.651 4.170 -0.004 0.000 0.295 47 I C -1.488 174.642 176.117 0.022 0.000 1.078 47 I CA -0.214 61.110 61.300 0.041 0.000 1.048 47 I CB 2.090 40.117 38.000 0.045 0.000 1.239 47 I HN 0.833 nan 8.210 nan 0.000 0.421 48 E N 8.534 128.741 120.200 0.012 0.000 2.191 48 E HA 0.457 4.805 4.350 -0.004 0.000 0.263 48 E C -1.758 174.827 176.600 -0.024 0.000 0.881 48 E CA -0.776 55.618 56.400 -0.009 0.000 0.757 48 E CB 1.714 31.392 29.700 -0.037 0.000 1.147 48 E HN 0.670 nan 8.360 nan 0.000 0.414 49 M N 4.559 124.149 119.600 -0.016 0.000 2.386 49 M HA 0.265 4.743 4.480 -0.004 0.000 0.293 49 M C -1.266 175.022 176.300 -0.021 0.000 1.120 49 M CA -0.739 54.551 55.300 -0.017 0.000 0.909 49 M CB 1.969 34.573 32.600 0.006 0.000 1.661 49 M HN 0.497 nan 8.290 nan 0.000 0.452 50 D N 3.698 124.077 120.400 -0.035 0.000 2.434 50 D HA -0.001 4.637 4.640 -0.004 0.000 0.252 50 D C 0.766 177.061 176.300 -0.008 0.000 1.185 50 D CA 0.008 53.992 54.000 -0.026 0.000 0.886 50 D CB 1.126 41.905 40.800 -0.036 0.000 1.148 50 D HN 0.739 nan 8.370 nan 0.000 0.483 51 L N 5.945 127.167 121.223 -0.000 0.000 2.017 51 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 51 L C 2.201 179.066 176.870 -0.009 0.000 1.073 51 L CA 2.365 57.203 54.840 -0.003 0.000 0.745 51 L CB -0.694 41.357 42.059 -0.014 0.000 0.894 51 L HN 0.577 nan 8.230 nan 0.000 0.432 52 A N -1.290 121.520 122.820 -0.015 0.000 1.898 52 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 52 A C 2.385 179.962 177.584 -0.012 0.000 1.181 52 A CA 2.018 54.046 52.037 -0.016 0.000 0.620 52 A CB -0.771 18.218 19.000 -0.019 0.000 0.819 52 A HN 0.643 nan 8.150 nan 0.000 0.442 53 S N -3.446 112.247 115.700 -0.012 0.000 2.506 53 S HA 0.421 4.889 4.470 -0.004 0.000 0.219 53 S C 1.450 176.044 174.600 -0.010 0.000 1.031 53 S CA 1.157 59.350 58.200 -0.012 0.000 0.911 53 S CB 0.252 63.444 63.200 -0.015 0.000 0.812 53 S HN 1.914 nan 8.310 nan 0.000 0.497 54 G N 1.900 110.695 108.800 -0.009 0.000 2.176 54 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.253 54 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.253 54 G C 0.111 175.005 174.900 -0.010 0.000 0.979 54 G CA 0.109 45.205 45.100 -0.006 0.000 0.641 54 G HN 0.779 nan 8.290 nan 0.000 0.530 55 R N 1.243 121.732 120.500 -0.017 0.000 2.504 55 R HA 0.313 4.650 4.340 -0.004 0.000 0.291 55 R C -0.252 176.032 176.300 -0.026 0.000 0.974 55 R CA 0.928 57.014 56.100 -0.023 0.000 1.077 55 R CB 0.045 30.326 30.300 -0.033 0.000 0.926 55 R HN 0.117 nan 8.270 nan 0.000 0.407 56 T N 6.642 121.185 114.554 -0.019 0.000 2.729 56 T HA 0.186 4.534 4.350 -0.004 0.000 0.296 56 T C 0.616 175.299 174.700 -0.028 0.000 0.928 56 T CA -0.581 61.509 62.100 -0.016 0.000 1.045 56 T CB 0.849 69.716 68.868 -0.001 0.000 0.902 56 T HN 0.410 nan 8.240 nan 0.000 0.500 57 L N 2.306 123.501 121.223 -0.046 0.000 2.497 57 L HA 0.313 4.650 4.340 -0.004 0.000 0.192 57 L C 1.488 178.339 176.870 -0.032 0.000 1.323 57 L CA 0.085 54.888 54.840 -0.062 0.000 2.901 57 L CB -0.759 41.226 42.059 -0.123 0.000 2.761 57 L HN 0.439 nan 8.230 nan 0.000 1.096 58 T N 0.840 115.375 114.554 -0.032 0.000 2.930 58 T HA 0.491 4.839 4.350 -0.004 0.000 0.306 58 T C -0.258 174.470 174.700 0.047 0.000 1.045 58 T CA 0.222 62.327 62.100 0.008 0.000 1.134 58 T CB 0.410 69.277 68.868 -0.003 0.000 0.961 58 T HN 0.533 nan 8.240 nan 0.000 0.545 59 A N 3.432 126.311 122.820 0.099 0.000 2.541 59 A HA 0.488 4.805 4.320 -0.004 0.000 0.285 59 A C -1.404 176.316 177.584 0.227 0.000 1.058 59 A CA -0.804 51.309 52.037 0.127 0.000 0.886 59 A CB 0.958 20.004 19.000 0.076 0.000 1.411 59 A HN 0.861 nan 8.150 nan 0.000 0.403 60 W N 4.439 125.749 121.300 0.017 0.000 2.619 60 W HA 0.450 5.108 4.660 -0.004 0.000 0.327 60 W C -0.008 176.553 176.519 0.071 0.000 1.027 60 W CA -0.609 56.756 57.345 0.033 0.000 1.233 60 W CB 0.957 30.429 29.460 0.021 0.000 1.370 60 W HN 0.935 nan 8.180 nan 0.000 0.453 61 R N 2.617 122.796 120.500 -0.534 0.000 3.516 61 R HA -0.240 4.098 4.340 -0.004 0.000 0.271 61 R C 0.908 177.208 176.300 -0.001 0.000 1.098 61 R CA 0.853 56.764 56.100 -0.316 0.000 0.732 61 R CB -1.907 28.219 30.300 -0.289 0.000 1.152 61 R HN 0.469 nan 8.270 nan 0.000 0.455 62 A N 0.105 122.925 122.820 0.000 0.000 2.167 62 A HA -0.079 4.239 4.320 -0.004 0.000 0.214 62 A C 1.209 178.836 177.584 0.071 0.000 1.151 62 A CA 1.029 53.105 52.037 0.065 0.000 0.735 62 A CB 0.163 19.196 19.000 0.055 0.000 0.802 62 A HN 0.311 nan 8.150 nan 0.000 0.467 63 D N 0.070 120.491 120.400 0.034 0.000 2.395 63 D HA 0.105 4.742 4.640 -0.004 0.000 0.213 63 D C -0.101 176.209 176.300 0.017 0.000 1.110 63 D CA 0.053 54.067 54.000 0.023 0.000 0.835 63 D CB 0.314 41.110 40.800 -0.007 0.000 0.965 63 D HN 0.575 nan 8.370 nan 0.000 0.505 64 E N 0.924 121.156 120.200 0.052 0.000 2.319 64 E HA 0.326 4.673 4.350 -0.004 0.000 0.268 64 E C 0.240 176.830 176.600 -0.017 0.000 1.050 64 E CA -0.508 55.876 56.400 -0.027 0.000 0.878 64 E CB 1.801 31.440 29.700 -0.102 0.000 1.066 64 E HN -0.150 nan 8.360 nan 0.000 0.406 65 R N 1.582 121.956 120.500 -0.210 0.000 2.390 65 R HA 0.363 4.701 4.340 -0.004 0.000 0.291 65 R C -0.861 175.140 176.300 -0.498 0.000 1.070 65 R CA 0.004 55.984 56.100 -0.201 0.000 1.014 65 R CB 0.452 30.647 30.300 -0.174 0.000 1.007 65 R HN 0.323 nan 8.270 nan 0.000 0.466 66 F N 2.635 122.477 119.950 -0.180 0.000 2.578 66 F HA 0.350 4.875 4.527 -0.004 0.000 0.311 66 F C -2.034 173.579 175.800 -0.311 0.000 1.094 66 F CA -2.930 54.930 58.000 -0.233 0.000 0.923 66 F CB 1.831 40.641 39.000 -0.317 0.000 1.230 66 F HN 0.323 nan 8.300 nan 0.000 0.450 67 P HA 0.159 nan 4.420 nan 0.000 0.264 67 P C 0.489 177.718 177.300 -0.118 0.000 1.193 67 P CA 0.207 63.272 63.100 -0.058 0.000 0.763 67 P CB 0.564 32.270 31.700 0.011 0.000 0.810 68 M N 1.992 121.542 119.600 -0.082 0.000 2.254 68 M HA -0.089 4.389 4.480 -0.004 0.000 0.265 68 M C 1.020 177.446 176.300 0.209 0.000 1.066 68 M CA 1.224 56.547 55.300 0.038 0.000 1.123 68 M CB -0.535 32.141 32.600 0.127 0.000 1.388 68 M HN 0.415 nan 8.290 nan 0.000 0.425 69 M N -1.354 118.335 119.600 0.147 0.000 7.319 69 M HA -0.378 4.100 4.480 -0.004 0.000 0.095 69 M C 1.133 177.613 176.300 0.300 0.000 0.480 69 M CA 1.420 56.829 55.300 0.182 0.000 1.311 69 M CB -1.419 31.280 32.600 0.165 0.000 0.421 69 M HN 0.031 nan 8.290 nan 0.000 0.241 70 S N -0.223 115.621 115.700 0.240 0.000 2.515 70 S HA -0.068 4.400 4.470 -0.004 0.000 0.231 70 S C 1.624 176.302 174.600 0.129 0.000 0.987 70 S CA 1.373 59.700 58.200 0.212 0.000 0.936 70 S CB -0.718 62.546 63.200 0.106 0.000 0.766 70 S HN 0.798 nan 8.310 nan 0.000 0.528 71 T N 0.562 115.230 114.554 0.190 0.000 2.929 71 T HA -0.143 4.205 4.350 -0.004 0.000 0.271 71 T C 1.570 176.358 174.700 0.146 0.000 1.085 71 T CA 0.971 63.165 62.100 0.156 0.000 1.125 71 T CB -0.878 68.130 68.868 0.233 0.000 0.874 71 T HN 0.576 nan 8.240 nan 0.000 0.494 72 F N 1.955 121.955 119.950 0.084 0.000 2.333 72 F HA 0.178 4.703 4.527 -0.002 0.000 0.300 72 F C 1.916 177.739 175.800 0.038 0.000 1.083 72 F CA 0.487 58.521 58.000 0.057 0.000 1.395 72 F CB -0.510 38.504 39.000 0.023 0.000 1.056 72 F HN 0.053 nan 8.300 nan 0.000 0.529 73 K N 0.872 120.774 120.400 -0.829 0.000 2.209 73 K HA -0.079 4.239 4.320 -0.004 0.000 0.204 73 K C 2.016 178.421 176.600 -0.326 0.000 1.048 73 K CA 1.316 57.124 56.287 -0.799 0.000 0.940 73 K CB -0.333 31.803 32.500 -0.607 0.000 0.729 73 K HN 0.294 nan 8.250 nan 0.000 0.451 74 V N 0.644 120.471 119.914 -0.145 0.000 2.307 74 V HA -0.216 3.902 4.120 -0.004 0.000 0.245 74 V C 2.170 178.285 176.094 0.035 0.000 1.045 74 V CA 1.475 63.769 62.300 -0.010 0.000 1.024 74 V CB -0.306 31.547 31.823 0.051 0.000 0.651 74 V HN 0.075 nan 8.190 nan 0.000 0.449 75 V N -0.129 119.823 119.914 0.063 0.000 2.427 75 V HA -0.223 3.895 4.120 -0.004 0.000 0.248 75 V C 2.390 178.540 176.094 0.093 0.000 1.051 75 V CA 1.886 64.273 62.300 0.145 0.000 1.048 75 V CB -0.611 31.334 31.823 0.203 0.000 0.666 75 V HN 0.523 nan 8.190 nan 0.000 0.456 76 L N 0.311 121.539 121.223 0.008 0.000 1.990 76 L HA -0.216 4.121 4.340 -0.004 0.000 0.213 76 L C 2.302 179.112 176.870 -0.100 0.000 1.072 76 L CA 2.426 57.236 54.840 -0.049 0.000 0.755 76 L CB -0.926 41.047 42.059 -0.142 0.000 0.889 76 L HN 0.376 nan 8.230 nan 0.000 0.432 77 C N 0.027 119.273 119.300 -0.090 0.000 2.468 77 C HA 0.123 4.581 4.460 -0.004 0.000 0.277 77 C C 2.745 177.771 174.990 0.060 0.000 1.400 77 C CA 0.102 59.099 59.018 -0.035 0.000 1.770 77 C CB -1.911 25.777 27.740 -0.086 0.000 1.905 77 C HN 0.774 nan 8.230 nan 0.000 0.519 78 G N 1.161 109.998 108.800 0.061 0.000 2.476 78 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.218 78 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.218 78 G C 1.874 176.647 174.900 -0.211 0.000 1.164 78 G CA 1.161 46.301 45.100 0.067 0.000 0.768 78 G HN 0.594 nan 8.290 nan 0.000 0.560 79 A N -0.087 122.393 122.820 -0.566 0.000 1.933 79 A HA 0.110 4.428 4.320 -0.004 0.000 0.218 79 A C 2.616 179.909 177.584 -0.485 0.000 1.175 79 A CA 1.793 53.142 52.037 -1.148 0.000 0.628 79 A CB -0.571 17.862 19.000 -0.945 0.000 0.814 79 A HN 0.269 nan 8.150 nan 0.000 0.444 80 V N 0.087 119.858 119.914 -0.238 0.000 2.295 80 V HA -0.253 3.865 4.120 -0.004 0.000 0.246 80 V C 2.549 178.618 176.094 -0.042 0.000 1.049 80 V CA 1.983 64.222 62.300 -0.101 0.000 1.024 80 V CB -0.733 31.066 31.823 -0.040 0.000 0.648 80 V HN 0.574 nan 8.190 nan 0.000 0.447 81 L N 0.005 121.228 121.223 0.000 0.000 2.131 81 L HA -0.130 4.207 4.340 -0.004 0.000 0.210 81 L C 2.689 179.566 176.870 0.011 0.000 1.092 81 L CA 1.356 56.220 54.840 0.039 0.000 0.759 81 L CB -0.759 41.346 42.059 0.076 0.000 0.903 81 L HN 0.357 nan 8.230 nan 0.000 0.435 82 A N 0.306 123.109 122.820 -0.029 0.000 1.902 82 A HA -0.206 4.111 4.320 -0.004 0.000 0.217 82 A C 2.389 179.980 177.584 0.012 0.000 1.181 82 A CA 1.486 53.538 52.037 0.024 0.000 0.623 82 A CB -0.421 18.628 19.000 0.082 0.000 0.818 82 A HN 0.334 nan 8.150 nan 0.000 0.443 83 R N -0.738 119.741 120.500 -0.034 0.000 2.092 83 R HA -0.055 4.283 4.340 -0.004 0.000 0.231 83 R C 1.994 178.300 176.300 0.010 0.000 1.119 83 R CA 1.312 57.407 56.100 -0.009 0.000 0.970 83 R CB -0.541 29.743 30.300 -0.027 0.000 0.864 83 R HN 0.385 nan 8.270 nan 0.000 0.440 84 V N 1.733 121.654 119.914 0.013 0.000 2.343 84 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 84 V C 1.500 177.607 176.094 0.021 0.000 1.051 84 V CA 1.968 64.281 62.300 0.022 0.000 1.036 84 V CB -0.435 31.407 31.823 0.031 0.000 0.654 84 V HN 0.265 nan 8.190 nan 0.000 0.451 85 D N 0.608 121.023 120.400 0.024 0.000 2.178 85 D HA -0.100 4.538 4.640 -0.004 0.000 0.201 85 D C 2.034 178.350 176.300 0.027 0.000 0.980 85 D CA 1.579 55.594 54.000 0.026 0.000 0.842 85 D CB -0.255 40.565 40.800 0.033 0.000 0.948 85 D HN 0.484 nan 8.370 nan 0.000 0.472 86 A N -0.336 122.502 122.820 0.030 0.000 2.235 86 A HA 0.376 4.693 4.320 -0.004 0.000 0.208 86 A C 1.796 179.394 177.584 0.024 0.000 1.172 86 A CA 1.128 53.183 52.037 0.030 0.000 0.786 86 A CB -0.241 18.782 19.000 0.037 0.000 0.804 86 A HN 0.259 nan 8.150 nan 0.000 0.479 87 G N -0.817 107.996 108.800 0.022 0.000 2.143 87 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.249 87 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.249 87 G C 0.302 175.214 174.900 0.020 0.000 0.981 87 G CA 0.507 45.619 45.100 0.019 0.000 0.665 87 G HN 0.434 nan 8.290 nan 0.000 0.528 88 D N -0.066 120.346 120.400 0.020 0.000 2.369 88 D HA 0.329 4.967 4.640 -0.004 0.000 0.211 88 D C 0.861 177.172 176.300 0.019 0.000 1.077 88 D CA 0.983 54.995 54.000 0.020 0.000 0.842 88 D CB 0.786 41.599 40.800 0.021 0.000 0.947 88 D HN 0.594 nan 8.370 nan 0.000 0.509 89 E N -0.070 120.142 120.200 0.019 0.000 2.412 89 E HA 0.302 4.650 4.350 -0.004 0.000 0.279 89 E C -1.697 174.919 176.600 0.026 0.000 0.984 89 E CA -0.558 55.855 56.400 0.022 0.000 0.788 89 E CB 1.525 31.235 29.700 0.017 0.000 1.277 89 E HN -0.257 nan 8.360 nan 0.000 0.455 90 Q N 2.597 122.416 119.800 0.031 0.000 2.337 90 Q HA 0.397 4.735 4.340 -0.004 0.000 0.270 90 Q C 0.422 176.450 176.000 0.046 0.000 1.043 90 Q CA -0.556 55.267 55.803 0.034 0.000 0.794 90 Q CB 1.862 30.618 28.738 0.029 0.000 1.281 90 Q HN 0.629 nan 8.270 nan 0.000 0.446 91 L N 1.409 122.667 121.223 0.058 0.000 2.265 91 L HA -0.187 4.151 4.340 -0.004 0.000 0.215 91 L C 1.126 178.036 176.870 0.067 0.000 1.117 91 L CA 1.225 56.115 54.840 0.084 0.000 0.782 91 L CB -0.001 42.126 42.059 0.113 0.000 0.914 91 L HN 0.659 nan 8.230 nan 0.000 0.441 92 E N -0.377 119.851 120.200 0.047 0.000 2.358 92 E HA -0.053 4.295 4.350 -0.004 0.000 0.195 92 E C 0.898 177.518 176.600 0.034 0.000 1.010 92 E CA 0.009 56.431 56.400 0.037 0.000 0.856 92 E CB -0.014 29.702 29.700 0.027 0.000 0.795 92 E HN 0.209 nan 8.360 nan 0.000 0.504 93 R N 1.715 122.237 120.500 0.037 0.000 2.449 93 R HA 0.031 4.369 4.340 -0.004 0.000 0.296 93 R C -0.324 176.002 176.300 0.042 0.000 1.047 93 R CA -0.125 55.996 56.100 0.036 0.000 1.018 93 R CB 0.354 30.677 30.300 0.037 0.000 0.962 93 R HN -0.233 nan 8.270 nan 0.000 0.428 94 K N 5.030 125.456 120.400 0.043 0.000 2.297 94 K HA 0.189 4.507 4.320 -0.004 0.000 0.286 94 K C -0.622 176.030 176.600 0.086 0.000 1.053 94 K CA -0.328 55.992 56.287 0.056 0.000 0.940 94 K CB 0.669 33.195 32.500 0.044 0.000 1.019 94 K HN 0.422 nan 8.250 nan 0.000 0.475 95 I N 4.732 125.374 120.570 0.120 0.000 2.336 95 I HA 0.122 4.290 4.170 -0.004 0.000 0.292 95 I C 0.081 176.348 176.117 0.251 0.000 0.991 95 I CA -0.447 60.956 61.300 0.173 0.000 1.227 95 I CB 1.085 39.178 38.000 0.155 0.000 1.366 95 I HN 0.711 nan 8.210 nan 0.000 0.466 96 H N 8.184 127.318 119.070 0.106 0.000 2.552 96 H HA 0.388 4.941 4.556 -0.004 0.000 0.311 96 H C -1.467 173.907 175.328 0.076 0.000 1.071 96 H CA -0.218 55.840 56.048 0.016 0.000 1.307 96 H CB 0.906 30.661 29.762 -0.012 0.000 1.416 96 H HN 0.583 nan 8.280 nan 0.000 0.464 97 Y N 2.557 122.581 120.300 -0.460 0.000 2.665 97 Y HA 0.630 5.177 4.550 -0.005 0.000 0.336 97 Y C -0.944 174.735 175.900 -0.369 0.000 1.085 97 Y CA -1.458 56.441 58.100 -0.336 0.000 1.096 97 Y CB 1.149 39.526 38.460 -0.137 0.000 1.301 97 Y HN 0.429 nan 8.280 nan 0.000 0.493 98 R N 0.075 120.545 120.500 -0.050 0.000 2.892 98 R HA 0.293 4.631 4.340 -0.004 0.000 0.265 98 R C 0.564 176.886 176.300 0.037 0.000 1.025 98 R CA -1.016 55.036 56.100 -0.081 0.000 0.982 98 R CB 1.959 32.220 30.300 -0.066 0.000 1.185 98 R HN 0.921 nan 8.270 nan 0.000 0.484 99 Q N 0.602 120.405 119.800 0.004 0.000 2.170 99 Q HA -0.221 4.117 4.340 -0.004 0.000 0.203 99 Q C 1.799 177.811 176.000 0.021 0.000 0.976 99 Q CA 2.168 57.986 55.803 0.026 0.000 0.858 99 Q CB 0.302 29.042 28.738 0.003 0.000 0.907 99 Q HN 0.577 nan 8.270 nan 0.000 0.433 100 Q N -0.648 119.155 119.800 0.005 0.000 2.364 100 Q HA -0.134 4.204 4.340 -0.004 0.000 0.209 100 Q C 0.967 176.961 176.000 -0.010 0.000 0.977 100 Q CA 1.439 57.239 55.803 -0.005 0.000 0.885 100 Q CB -0.458 28.272 28.738 -0.013 0.000 0.941 100 Q HN 0.592 nan 8.270 nan 0.000 0.464 101 D N 0.386 120.789 120.400 0.004 0.000 2.289 101 D HA 0.164 4.801 4.640 -0.004 0.000 0.207 101 D C 0.616 176.904 176.300 -0.020 0.000 0.966 101 D CA 0.218 54.211 54.000 -0.012 0.000 0.868 101 D CB -0.070 40.737 40.800 0.013 0.000 0.943 101 D HN 0.415 nan 8.370 nan 0.000 0.514 102 L N 1.586 122.811 121.223 0.003 0.000 2.416 102 L HA 0.142 4.479 4.340 -0.004 0.000 0.272 102 L C 0.680 177.547 176.870 -0.005 0.000 1.161 102 L CA -0.502 54.333 54.840 -0.007 0.000 0.845 102 L CB 1.010 43.077 42.059 0.013 0.000 1.119 102 L HN -0.161 nan 8.230 nan 0.000 0.464 103 V N -1.146 118.769 119.914 0.001 0.000 3.267 103 V HA 0.443 4.560 4.120 -0.004 0.000 0.317 103 V C -0.173 175.947 176.094 0.043 0.000 1.131 103 V CA -1.088 61.227 62.300 0.025 0.000 1.031 103 V CB 1.645 33.495 31.823 0.044 0.000 1.159 103 V HN 0.679 nan 8.190 nan 0.000 0.454 104 D N 0.688 121.129 120.400 0.067 0.000 2.533 104 D HA 0.088 4.726 4.640 -0.004 0.000 0.236 104 D C -0.368 176.039 176.300 0.179 0.000 1.137 104 D CA 1.102 55.164 54.000 0.102 0.000 0.867 104 D CB -0.394 40.464 40.800 0.096 0.000 1.170 104 D HN 1.079 nan 8.370 nan 0.000 0.474 105 Y N 2.180 122.488 120.300 0.014 0.000 2.872 105 Y HA -0.245 4.303 4.550 -0.004 0.000 0.080 105 Y C -1.037 174.867 175.900 0.007 0.000 2.012 105 Y CA 0.631 58.738 58.100 0.012 0.000 1.094 105 Y CB -1.440 37.030 38.460 0.017 0.000 1.753 105 Y HN 0.314 nan 8.280 nan 0.000 0.311 106 S N 6.979 122.463 115.700 -0.359 0.000 2.327 106 S HA 0.233 4.701 4.470 -0.004 0.000 0.203 106 S C -1.444 172.966 174.600 -0.316 0.000 1.326 106 S CA -0.103 57.914 58.200 -0.305 0.000 1.248 106 S CB 0.912 64.034 63.200 -0.129 0.000 1.199 106 S HN 0.584 nan 8.310 nan 0.000 0.422 107 P HA -0.042 nan 4.420 nan 0.000 0.218 107 P C 1.238 178.447 177.300 -0.151 0.000 1.149 107 P CA 0.877 63.801 63.100 -0.293 0.000 0.817 107 P CB 0.152 31.662 31.700 -0.318 0.000 0.785 108 V N 0.752 120.590 119.914 -0.127 0.000 2.436 108 V HA -0.098 4.020 4.120 -0.004 0.000 0.240 108 V C 2.874 179.008 176.094 0.065 0.000 1.040 108 V CA 1.992 64.288 62.300 -0.006 0.000 1.052 108 V CB -1.456 30.374 31.823 0.011 0.000 0.707 108 V HN 0.207 nan 8.190 nan 0.000 0.469 109 S N 1.778 117.487 115.700 0.015 0.000 2.419 109 S HA -0.251 4.217 4.470 -0.004 0.000 0.233 109 S C 1.810 176.510 174.600 0.166 0.000 1.016 109 S CA 1.558 59.819 58.200 0.102 0.000 0.974 109 S CB -0.603 62.517 63.200 -0.133 0.000 0.786 109 S HN 0.864 nan 8.310 nan 0.000 0.492 110 E N 1.803 122.022 120.200 0.032 0.000 2.268 110 E HA -0.125 4.222 4.350 -0.004 0.000 0.195 110 E C 1.598 178.178 176.600 -0.033 0.000 0.995 110 E CA 0.838 57.253 56.400 0.025 0.000 0.836 110 E CB -0.346 29.340 29.700 -0.024 0.000 0.763 110 E HN 0.554 nan 8.360 nan 0.000 0.491 111 K N -0.128 120.193 120.400 -0.132 0.000 2.459 111 K HA 0.024 4.341 4.320 -0.004 0.000 0.193 111 K C 0.479 176.761 176.600 -0.529 0.000 1.030 111 K CA 0.470 56.545 56.287 -0.353 0.000 1.026 111 K CB 0.220 32.425 32.500 -0.492 0.000 0.809 111 K HN 0.297 nan 8.250 nan 0.000 0.504 112 H N -0.156 118.942 119.070 0.047 0.000 2.549 112 H HA 0.163 4.718 4.556 -0.001 0.000 0.253 112 H C 1.169 176.387 175.328 -0.182 0.000 1.170 112 H CA -0.163 55.885 56.048 0.001 0.000 0.943 112 H CB 0.300 30.112 29.762 0.084 0.000 1.849 112 H HN 0.039 nan 8.280 nan 0.000 0.603 113 L N 0.180 121.327 121.223 -0.128 0.000 2.042 113 L HA -0.156 4.181 4.340 -0.004 0.000 0.210 113 L C 2.627 179.357 176.870 -0.235 0.000 1.076 113 L CA 1.595 56.257 54.840 -0.297 0.000 0.749 113 L CB -0.214 41.761 42.059 -0.140 0.000 0.893 113 L HN 0.284 nan 8.230 nan 0.000 0.432 114 A N 0.134 122.899 122.820 -0.092 0.000 1.929 114 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 114 A C 1.812 179.399 177.584 0.005 0.000 1.176 114 A CA 1.722 53.742 52.037 -0.028 0.000 0.628 114 A CB -0.299 18.695 19.000 -0.009 0.000 0.816 114 A HN 0.609 nan 8.150 nan 0.000 0.444 115 D N -2.175 118.236 120.400 0.019 0.000 2.441 115 D HA 0.343 4.980 4.640 -0.004 0.000 0.210 115 D C 0.996 177.316 176.300 0.033 0.000 1.102 115 D CA 0.761 54.789 54.000 0.045 0.000 0.840 115 D CB -0.305 40.543 40.800 0.081 0.000 0.990 115 D HN 0.803 nan 8.370 nan 0.000 0.505 116 G N 0.766 109.553 108.800 -0.021 0.000 2.828 116 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.463 116 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.463 116 G C -0.753 174.190 174.900 0.072 0.000 1.394 116 G CA -0.148 44.954 45.100 0.003 0.000 0.862 116 G HN 0.219 nan 8.290 nan 0.000 0.540 117 M N 0.653 120.346 119.600 0.156 0.000 2.446 117 M HA 0.474 4.952 4.480 -0.004 0.000 0.294 117 M C 0.726 177.056 176.300 0.050 0.000 1.158 117 M CA -0.390 54.941 55.300 0.052 0.000 0.899 117 M CB 2.608 35.258 32.600 0.084 0.000 1.687 117 M HN 1.116 nan 8.290 nan 0.000 0.455 118 T N -0.995 113.563 114.554 0.006 0.000 2.860 118 T HA 0.242 4.589 4.350 -0.004 0.000 0.299 118 T C 1.114 175.827 174.700 0.022 0.000 1.045 118 T CA -0.809 61.306 62.100 0.024 0.000 1.071 118 T CB 0.836 69.719 68.868 0.025 0.000 0.985 118 T HN 0.420 nan 8.240 nan 0.000 0.537 119 V N 2.787 122.720 119.914 0.032 0.000 2.332 119 V HA -0.090 4.028 4.120 -0.004 0.000 0.248 119 V C 2.882 178.987 176.094 0.019 0.000 1.055 119 V CA 2.476 64.787 62.300 0.019 0.000 1.038 119 V CB -1.551 30.293 31.823 0.035 0.000 0.651 119 V HN 1.130 nan 8.190 nan 0.000 0.450 120 G N -1.009 107.844 108.800 0.087 0.000 2.408 120 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.217 120 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.217 120 G C 1.469 176.422 174.900 0.089 0.000 1.150 120 G CA 0.745 45.960 45.100 0.192 0.000 0.776 120 G HN 0.564 nan 8.290 nan 0.000 0.542 121 E N -0.093 120.125 120.200 0.031 0.000 2.110 121 E HA -0.037 4.311 4.350 -0.004 0.000 0.193 121 E C 2.542 179.076 176.600 -0.109 0.000 0.988 121 E CA 0.435 56.820 56.400 -0.025 0.000 0.804 121 E CB -0.146 29.529 29.700 -0.043 0.000 0.745 121 E HN 0.396 nan 8.360 nan 0.000 0.458 122 L N 0.225 121.378 121.223 -0.117 0.000 2.056 122 L HA -0.220 4.118 4.340 -0.004 0.000 0.207 122 L C 2.583 179.277 176.870 -0.293 0.000 1.078 122 L CA 0.816 55.556 54.840 -0.166 0.000 0.749 122 L CB -0.354 41.629 42.059 -0.127 0.000 0.901 122 L HN 0.310 nan 8.230 nan 0.000 0.433 123 C N -0.388 118.654 119.300 -0.430 0.000 2.429 123 C HA -0.115 4.343 4.460 -0.004 0.000 0.277 123 C C 3.140 177.507 174.990 -1.038 0.000 1.262 123 C CA 0.512 59.037 59.018 -0.822 0.000 1.733 123 C CB -1.190 25.746 27.740 -1.341 0.000 2.010 123 C HN 0.612 nan 8.230 nan 0.000 0.483 124 A N 0.851 123.141 122.820 -0.883 0.000 1.908 124 A HA 0.017 4.335 4.320 -0.004 0.000 0.218 124 A C 2.382 179.778 177.584 -0.313 0.000 1.181 124 A CA 2.237 53.925 52.037 -0.582 0.000 0.627 124 A CB -0.929 18.005 19.000 -0.110 0.000 0.818 124 A HN 0.584 nan 8.150 nan 0.000 0.445 125 A N -0.285 122.394 122.820 -0.234 0.000 1.898 125 A HA 0.199 4.517 4.320 -0.004 0.000 0.216 125 A C 2.518 180.006 177.584 -0.160 0.000 1.181 125 A CA 2.052 53.999 52.037 -0.150 0.000 0.620 125 A CB -1.023 17.906 19.000 -0.118 0.000 0.819 125 A HN 1.036 nan 8.150 nan 0.000 0.442 126 A N -0.102 122.584 122.820 -0.224 0.000 1.877 126 A HA -0.069 4.249 4.320 -0.004 0.000 0.216 126 A C 2.148 179.617 177.584 -0.191 0.000 1.186 126 A CA 1.636 53.551 52.037 -0.204 0.000 0.620 126 A CB -0.562 18.278 19.000 -0.266 0.000 0.822 126 A HN 0.487 nan 8.150 nan 0.000 0.443 127 I N -0.353 120.063 120.570 -0.256 0.000 2.277 127 I HA -0.151 4.017 4.170 -0.004 0.000 0.243 127 I C 2.760 178.833 176.117 -0.074 0.000 1.094 127 I CA 1.743 62.945 61.300 -0.164 0.000 1.393 127 I CB -0.344 37.558 38.000 -0.164 0.000 1.078 127 I HN 0.535 nan 8.210 nan 0.000 0.417 128 T N -2.013 112.497 114.554 -0.074 0.000 3.054 128 T HA 0.058 4.406 4.350 -0.004 0.000 0.259 128 T C 1.526 176.236 174.700 0.016 0.000 1.092 128 T CA 0.547 62.645 62.100 -0.003 0.000 1.121 128 T CB 0.246 69.128 68.868 0.024 0.000 0.912 128 T HN 0.058 nan 8.240 nan 0.000 0.489 129 M N 0.154 119.762 119.600 0.013 0.000 2.292 129 M HA 0.416 4.893 4.480 -0.004 0.000 0.286 129 M C 1.024 177.430 176.300 0.177 0.000 1.002 129 M CA 0.089 55.435 55.300 0.077 0.000 1.029 129 M CB 0.051 32.667 32.600 0.028 0.000 1.537 129 M HN 0.351 nan 8.290 nan 0.000 0.543 130 S N 2.543 118.309 115.700 0.110 0.000 3.698 130 S HA -0.126 4.341 4.470 -0.004 0.000 0.338 130 S C 0.045 174.822 174.600 0.295 0.000 1.089 130 S CA 0.428 58.729 58.200 0.168 0.000 0.991 130 S CB -1.235 62.059 63.200 0.157 0.000 0.909 130 S HN 0.634 nan 8.310 nan 0.000 0.485 131 D N 0.844 121.286 120.400 0.069 0.000 2.401 131 D HA 0.131 4.768 4.640 -0.004 0.000 0.254 131 D C 1.224 177.522 176.300 -0.003 0.000 1.192 131 D CA -0.096 53.854 54.000 -0.082 0.000 0.885 131 D CB 0.373 41.076 40.800 -0.161 0.000 1.147 131 D HN 0.374 nan 8.370 nan 0.000 0.478 132 N N 1.877 120.612 118.700 0.059 0.000 2.290 132 N HA -0.090 4.647 4.740 -0.004 0.000 0.179 132 N C 1.626 177.165 175.510 0.048 0.000 1.016 132 N CA 0.434 53.550 53.050 0.109 0.000 0.871 132 N CB 0.064 38.654 38.487 0.172 0.000 0.987 132 N HN 0.297 nan 8.380 nan 0.000 0.431 133 S N 1.269 116.953 115.700 -0.028 0.000 2.368 133 S HA -0.050 4.418 4.470 -0.004 0.000 0.225 133 S C 2.151 176.671 174.600 -0.133 0.000 1.030 133 S CA 1.054 59.204 58.200 -0.084 0.000 0.999 133 S CB -0.237 62.873 63.200 -0.150 0.000 0.844 133 S HN 0.456 nan 8.310 nan 0.000 0.459 134 A N 1.837 124.566 122.820 -0.153 0.000 1.883 134 A HA 0.027 4.345 4.320 -0.004 0.000 0.217 134 A C 2.392 179.917 177.584 -0.097 0.000 1.186 134 A CA 1.827 53.766 52.037 -0.164 0.000 0.624 134 A CB -1.205 17.698 19.000 -0.162 0.000 0.822 134 A HN 0.527 nan 8.150 nan 0.000 0.444 135 A N 0.105 122.897 122.820 -0.047 0.000 1.908 135 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 135 A C 1.927 179.583 177.584 0.121 0.000 1.181 135 A CA 1.938 53.979 52.037 0.006 0.000 0.627 135 A CB -0.647 18.389 19.000 0.059 0.000 0.818 135 A HN 0.545 nan 8.150 nan 0.000 0.445 136 N N 0.021 118.822 118.700 0.168 0.000 2.188 136 N HA -0.053 4.685 4.740 -0.004 0.000 0.184 136 N C 1.602 177.264 175.510 0.253 0.000 1.018 136 N CA 1.147 54.387 53.050 0.317 0.000 0.858 136 N CB -0.487 38.173 38.487 0.290 0.000 0.989 136 N HN 0.514 nan 8.380 nan 0.000 0.426 137 L N 0.355 121.619 121.223 0.068 0.000 2.083 137 L HA -0.102 4.236 4.340 -0.004 0.000 0.209 137 L C 2.112 179.016 176.870 0.057 0.000 1.083 137 L CA 0.792 55.648 54.840 0.027 0.000 0.752 137 L CB -0.367 41.628 42.059 -0.107 0.000 0.899 137 L HN 0.124 nan 8.230 nan 0.000 0.433 138 L N -0.833 120.404 121.223 0.023 0.000 2.056 138 L HA -0.209 4.129 4.340 -0.004 0.000 0.207 138 L C 2.491 179.380 176.870 0.032 0.000 1.078 138 L CA 1.003 55.843 54.840 0.001 0.000 0.749 138 L CB -0.395 41.628 42.059 -0.060 0.000 0.901 138 L HN 0.229 nan 8.230 nan 0.000 0.433 139 L N -0.252 121.012 121.223 0.069 0.000 2.042 139 L HA -0.247 4.091 4.340 -0.004 0.000 0.210 139 L C 2.825 179.737 176.870 0.069 0.000 1.076 139 L CA 1.286 56.115 54.840 -0.018 0.000 0.749 139 L CB -0.646 41.256 42.059 -0.261 0.000 0.893 139 L HN 0.270 nan 8.230 nan 0.000 0.432 140 A N -0.317 122.669 122.820 0.278 0.000 1.972 140 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 140 A C 2.387 180.057 177.584 0.144 0.000 1.169 140 A CA 2.063 54.282 52.037 0.303 0.000 0.635 140 A CB -0.870 18.287 19.000 0.261 0.000 0.810 140 A HN 0.546 nan 8.150 nan 0.000 0.446 141 T N -2.328 112.278 114.554 0.086 0.000 2.995 141 T HA 0.005 4.353 4.350 -0.004 0.000 0.269 141 T C 1.234 175.948 174.700 0.023 0.000 1.091 141 T CA 1.393 63.522 62.100 0.048 0.000 1.128 141 T CB -0.496 68.388 68.868 0.027 0.000 0.891 141 T HN 0.829 nan 8.240 nan 0.000 0.492 142 V N -2.612 117.305 119.914 0.006 0.000 3.376 142 V HA 0.745 4.863 4.120 -0.004 0.000 0.313 142 V C 1.404 177.495 176.094 -0.004 0.000 1.393 142 V CA -0.037 62.248 62.300 -0.025 0.000 1.125 142 V CB -0.707 31.070 31.823 -0.078 0.000 1.037 142 V HN 0.701 nan 8.190 nan 0.000 0.440 143 G N -0.936 107.879 108.800 0.026 0.000 2.134 143 G HA2 0.242 4.199 3.960 -0.004 0.000 0.209 143 G HA3 0.242 4.199 3.960 -0.004 0.000 0.209 143 G C 1.122 176.030 174.900 0.013 0.000 0.993 143 G CA 0.084 45.206 45.100 0.038 0.000 0.669 143 G HN 2.299 nan 8.290 nan 0.000 0.519 144 G N -0.776 107.994 108.800 -0.050 0.000 2.796 144 G HA2 0.070 4.028 3.960 -0.004 0.000 0.226 144 G HA3 0.070 4.028 3.960 -0.004 0.000 0.226 144 G C -0.726 173.948 174.900 -0.376 0.000 1.381 144 G CA 0.282 45.196 45.100 -0.310 0.000 0.867 144 G HN 0.644 nan 8.290 nan 0.000 0.552 145 P HA -0.113 nan 4.420 nan 0.000 0.216 145 P C 2.260 179.452 177.300 -0.180 0.000 1.154 145 P CA 3.302 66.167 63.100 -0.391 0.000 0.865 145 P CB -0.193 31.239 31.700 -0.445 0.000 0.789 146 A N -0.336 122.417 122.820 -0.111 0.000 1.902 146 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 146 A C 2.528 180.102 177.584 -0.015 0.000 1.181 146 A CA 2.078 54.090 52.037 -0.041 0.000 0.623 146 A CB -1.876 17.120 19.000 -0.007 0.000 0.818 146 A HN 0.284 nan 8.150 nan 0.000 0.443 147 G N -0.258 108.532 108.800 -0.017 0.000 2.440 147 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.218 147 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.218 147 G C 1.485 176.412 174.900 0.045 0.000 1.154 147 G CA 1.244 46.353 45.100 0.015 0.000 0.767 147 G HN 0.465 nan 8.290 nan 0.000 0.552 148 L N 0.896 122.124 121.223 0.008 0.000 2.056 148 L HA 0.031 4.368 4.340 -0.004 0.000 0.207 148 L C 2.924 179.870 176.870 0.125 0.000 1.078 148 L CA 2.400 57.286 54.840 0.076 0.000 0.749 148 L CB -0.881 41.193 42.059 0.026 0.000 0.901 148 L HN 0.179 nan 8.230 nan 0.000 0.433 149 T N -0.255 114.325 114.554 0.043 0.000 2.746 149 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 149 T C 1.903 176.633 174.700 0.050 0.000 1.039 149 T CA 1.242 63.363 62.100 0.035 0.000 1.142 149 T CB -0.470 68.393 68.868 -0.008 0.000 0.866 149 T HN 0.507 nan 8.240 nan 0.000 0.444 150 A N 1.084 123.940 122.820 0.060 0.000 1.933 150 A HA -0.031 4.287 4.320 -0.004 0.000 0.218 150 A C 1.985 179.626 177.584 0.095 0.000 1.175 150 A CA 1.300 53.373 52.037 0.061 0.000 0.628 150 A CB -0.938 18.099 19.000 0.061 0.000 0.814 150 A HN 0.499 nan 8.150 nan 0.000 0.444 151 F N 0.645 120.597 119.950 0.004 0.000 2.095 151 F HA -0.169 4.356 4.527 -0.004 0.000 0.298 151 F C 1.859 177.668 175.800 0.015 0.000 1.104 151 F CA 1.775 59.783 58.000 0.012 0.000 1.232 151 F CB -0.437 38.574 39.000 0.017 0.000 0.987 151 F HN 0.150 nan 8.300 nan 0.000 0.475 152 L N 0.122 121.300 121.223 -0.076 0.000 2.013 152 L HA -0.266 4.071 4.340 -0.004 0.000 0.212 152 L C 2.777 179.542 176.870 -0.175 0.000 1.073 152 L CA 1.353 56.092 54.840 -0.169 0.000 0.753 152 L CB -0.660 41.396 42.059 -0.005 0.000 0.890 152 L HN 0.060 nan 8.230 nan 0.000 0.432 153 R N -0.117 120.327 120.500 -0.093 0.000 2.096 153 R HA -0.159 4.179 4.340 -0.004 0.000 0.235 153 R C 2.120 178.359 176.300 -0.102 0.000 1.127 153 R CA 1.233 57.289 56.100 -0.074 0.000 0.968 153 R CB -0.613 29.666 30.300 -0.035 0.000 0.861 153 R HN 0.560 nan 8.270 nan 0.000 0.440 154 Q N 0.425 120.147 119.800 -0.130 0.000 2.291 154 Q HA -0.032 4.305 4.340 -0.004 0.000 0.205 154 Q C 1.866 177.756 176.000 -0.184 0.000 0.970 154 Q CA 1.003 56.732 55.803 -0.124 0.000 0.876 154 Q CB 0.013 28.704 28.738 -0.079 0.000 0.935 154 Q HN 0.480 nan 8.270 nan 0.000 0.455 155 I N -4.751 115.635 120.570 -0.306 0.000 3.875 155 I HA 0.384 4.551 4.170 -0.004 0.000 0.329 155 I C 0.813 176.836 176.117 -0.158 0.000 1.295 155 I CA 0.488 61.629 61.300 -0.265 0.000 1.129 155 I CB 0.231 37.985 38.000 -0.411 0.000 1.008 155 I HN 0.115 nan 8.210 nan 0.000 0.413 156 G N 1.720 110.445 108.800 -0.126 0.000 2.131 156 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.223 156 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.223 156 G C -0.301 174.561 174.900 -0.063 0.000 0.990 156 G CA 0.206 45.260 45.100 -0.076 0.000 0.671 156 G HN 0.569 nan 8.290 nan 0.000 0.521 157 D N 0.368 120.722 120.400 -0.077 0.000 2.380 157 D HA 0.368 5.006 4.640 -0.004 0.000 0.230 157 D C 0.919 177.196 176.300 -0.038 0.000 1.154 157 D CA -0.626 53.346 54.000 -0.047 0.000 0.859 157 D CB 0.221 40.996 40.800 -0.040 0.000 1.045 157 D HN 0.073 nan 8.370 nan 0.000 0.495 158 N N 2.729 121.414 118.700 -0.026 0.000 2.230 158 N HA 0.038 4.775 4.740 -0.004 0.000 0.202 158 N C 0.948 176.448 175.510 -0.017 0.000 1.119 158 N CA 0.104 53.140 53.050 -0.023 0.000 0.851 158 N CB 1.308 39.782 38.487 -0.021 0.000 0.990 158 N HN 0.267 nan 8.380 nan 0.000 0.497 159 V N -0.444 119.462 119.914 -0.012 0.000 2.948 159 V HA 0.082 4.200 4.120 -0.004 0.000 0.234 159 V C 0.751 176.840 176.094 -0.009 0.000 1.205 159 V CA 0.576 62.870 62.300 -0.010 0.000 1.234 159 V CB -0.134 31.688 31.823 -0.002 0.000 1.020 159 V HN 0.026 nan 8.190 nan 0.000 0.491 160 T N 4.200 118.755 114.554 0.001 0.000 2.940 160 T HA 0.341 4.688 4.350 -0.004 0.000 0.309 160 T C -0.037 174.661 174.700 -0.005 0.000 1.056 160 T CA 0.287 62.391 62.100 0.006 0.000 1.137 160 T CB 0.031 68.919 68.868 0.033 0.000 0.976 160 T HN 0.620 nan 8.240 nan 0.000 0.547 161 R N 1.520 122.008 120.500 -0.019 0.000 2.584 161 R HA 0.691 5.029 4.340 -0.004 0.000 0.276 161 R C -2.005 174.254 176.300 -0.067 0.000 1.046 161 R CA -1.091 54.987 56.100 -0.036 0.000 0.906 161 R CB 0.978 31.253 30.300 -0.042 0.000 1.215 161 R HN 0.420 nan 8.270 nan 0.000 0.449 162 L N 1.929 123.096 121.223 -0.092 0.000 2.322 162 L HA 0.456 4.794 4.340 -0.004 0.000 0.281 162 L C -0.785 175.980 176.870 -0.176 0.000 1.014 162 L CA 0.202 54.934 54.840 -0.179 0.000 0.815 162 L CB 2.025 43.932 42.059 -0.253 0.000 1.247 162 L HN 0.877 nan 8.230 nan 0.000 0.421 163 D N 1.920 122.209 120.400 -0.185 0.000 2.448 163 D HA 0.248 4.885 4.640 -0.004 0.000 0.256 163 D C -0.043 176.178 176.300 -0.132 0.000 1.108 163 D CA 0.025 53.946 54.000 -0.132 0.000 0.848 163 D CB 0.595 41.347 40.800 -0.080 0.000 1.281 163 D HN 0.359 nan 8.370 nan 0.000 0.509 164 R N -0.598 119.795 120.500 -0.178 0.000 2.930 164 R HA 0.569 4.907 4.340 -0.004 0.000 0.257 164 R C -1.212 174.955 176.300 -0.222 0.000 1.107 164 R CA -0.896 55.156 56.100 -0.081 0.000 0.999 164 R CB 1.307 31.602 30.300 -0.009 0.000 1.209 164 R HN -0.078 nan 8.270 nan 0.000 0.486 165 W N 0.397 121.639 121.300 -0.098 0.000 2.485 165 W HA 0.313 4.970 4.660 -0.004 0.000 0.364 165 W C 0.314 176.799 176.519 -0.057 0.000 1.171 165 W CA -0.506 56.793 57.345 -0.076 0.000 1.304 165 W CB 0.408 29.851 29.460 -0.030 0.000 1.335 165 W HN 0.143 nan 8.180 nan 0.000 0.643 166 E N 0.651 121.003 120.200 0.252 0.000 2.384 166 E HA 0.023 4.371 4.350 -0.004 0.000 0.266 166 E C 0.975 177.670 176.600 0.158 0.000 1.012 166 E CA 0.490 57.003 56.400 0.188 0.000 0.901 166 E CB 0.932 30.765 29.700 0.221 0.000 0.967 166 E HN 0.529 nan 8.360 nan 0.000 0.435 167 T N -0.804 113.817 114.554 0.112 0.000 3.105 167 T HA 0.114 4.462 4.350 -0.004 0.000 0.253 167 T C 0.871 175.612 174.700 0.067 0.000 1.047 167 T CA -0.203 61.954 62.100 0.096 0.000 0.944 167 T CB 0.128 69.048 68.868 0.086 0.000 1.016 167 T HN 0.155 nan 8.240 nan 0.000 0.544 168 E N 1.656 121.895 120.200 0.066 0.000 2.338 168 E HA 0.045 4.393 4.350 -0.004 0.000 0.197 168 E C 1.746 178.355 176.600 0.016 0.000 1.007 168 E CA 0.579 57.005 56.400 0.042 0.000 0.849 168 E CB -0.573 29.158 29.700 0.052 0.000 0.774 168 E HN 0.725 nan 8.360 nan 0.000 0.506 169 L N -1.186 120.033 121.223 -0.006 0.000 2.465 169 L HA 0.078 4.416 4.340 -0.004 0.000 0.224 169 L C 0.991 177.845 176.870 -0.027 0.000 1.145 169 L CA 1.225 56.028 54.840 -0.061 0.000 0.834 169 L CB -0.188 41.764 42.059 -0.180 0.000 0.944 169 L HN -0.059 nan 8.230 nan 0.000 0.451 170 N N 0.574 119.281 118.700 0.011 0.000 2.322 170 N HA -0.073 4.665 4.740 -0.004 0.000 0.194 170 N C 1.324 176.847 175.510 0.022 0.000 1.126 170 N CA 0.403 53.470 53.050 0.028 0.000 0.845 170 N CB 0.204 38.719 38.487 0.047 0.000 0.976 170 N HN 0.646 nan 8.380 nan 0.000 0.475 171 E N 1.316 121.522 120.200 0.010 0.000 2.150 171 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 171 E C 0.275 176.879 176.600 0.006 0.000 0.985 171 E CA 0.581 56.986 56.400 0.009 0.000 0.814 171 E CB 0.009 29.711 29.700 0.004 0.000 0.752 171 E HN 0.254 nan 8.360 nan 0.000 0.466 172 A N 0.267 123.088 122.820 0.001 0.000 2.687 172 A HA -0.201 4.117 4.320 -0.004 0.000 0.299 172 A C 0.099 177.679 177.584 -0.008 0.000 1.497 172 A CA 0.450 52.487 52.037 -0.001 0.000 0.751 172 A CB -2.406 16.606 19.000 0.021 0.000 1.048 172 A HN 0.323 nan 8.150 nan 0.000 0.464 173 L N -0.131 121.083 121.223 -0.015 0.000 2.456 173 L HA 0.247 4.585 4.340 -0.004 0.000 0.272 173 L C -1.621 175.232 176.870 -0.028 0.000 1.189 173 L CA -1.676 53.153 54.840 -0.018 0.000 0.846 173 L CB 0.202 42.250 42.059 -0.018 0.000 1.111 173 L HN 0.204 nan 8.230 nan 0.000 0.475 174 P HA 0.000 nan 4.420 nan 0.000 0.262 174 P C 0.710 177.983 177.300 -0.045 0.000 1.182 174 P CA 0.819 63.897 63.100 -0.037 0.000 0.761 174 P CB 0.613 32.297 31.700 -0.027 0.000 0.795 175 G N 1.897 110.659 108.800 -0.062 0.000 2.179 175 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.260 175 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.260 175 G C 0.060 174.924 174.900 -0.060 0.000 0.977 175 G CA 0.069 45.132 45.100 -0.063 0.000 0.641 175 G HN 0.651 nan 8.290 nan 0.000 0.533 176 D N 0.319 120.684 120.400 -0.058 0.000 2.274 176 D HA 0.697 5.335 4.640 -0.004 0.000 0.239 176 D C 1.190 177.452 176.300 -0.063 0.000 1.104 176 D CA 0.309 54.278 54.000 -0.052 0.000 0.840 176 D CB 0.974 41.750 40.800 -0.041 0.000 1.100 176 D HN 0.369 nan 8.370 nan 0.000 0.477 177 A N 4.896 127.681 122.820 -0.059 0.000 2.169 177 A HA 0.043 4.360 4.320 -0.004 0.000 0.212 177 A C 1.202 178.749 177.584 -0.061 0.000 1.153 177 A CA 0.154 52.152 52.037 -0.064 0.000 0.756 177 A CB -0.076 18.890 19.000 -0.056 0.000 0.813 177 A HN 0.546 nan 8.150 nan 0.000 0.471 178 R N 1.215 121.681 120.500 -0.056 0.000 2.640 178 R HA 0.116 4.454 4.340 -0.004 0.000 0.270 178 R C -0.510 175.746 176.300 -0.073 0.000 1.024 178 R CA 0.451 56.515 56.100 -0.061 0.000 1.085 178 R CB 0.027 30.296 30.300 -0.052 0.000 0.963 178 R HN 0.367 nan 8.270 nan 0.000 0.426 179 D N 0.407 120.753 120.400 -0.091 0.000 2.723 179 D HA -0.151 4.487 4.640 -0.004 0.000 0.236 179 D C -0.230 176.017 176.300 -0.087 0.000 1.138 179 D CA 1.695 55.628 54.000 -0.112 0.000 0.676 179 D CB -1.081 39.644 40.800 -0.127 0.000 1.069 179 D HN 0.730 nan 8.370 nan 0.000 0.430 180 T N -3.796 110.711 114.554 -0.079 0.000 2.932 180 T HA 0.713 5.061 4.350 -0.004 0.000 0.289 180 T C 0.087 174.746 174.700 -0.068 0.000 1.039 180 T CA -0.521 61.528 62.100 -0.085 0.000 1.024 180 T CB 3.378 72.193 68.868 -0.088 0.000 1.090 180 T HN 0.021 nan 8.240 nan 0.000 0.496 181 T N 0.099 114.599 114.554 -0.090 0.000 2.742 181 T HA 0.787 5.135 4.350 -0.004 0.000 0.282 181 T C -0.758 173.943 174.700 0.003 0.000 1.025 181 T CA -0.302 61.775 62.100 -0.038 0.000 1.020 181 T CB 1.512 70.372 68.868 -0.013 0.000 1.317 181 T HN 1.196 nan 8.240 nan 0.000 0.538 182 T N -0.155 114.438 114.554 0.065 0.000 2.912 182 T HA 0.584 4.931 4.350 -0.004 0.000 0.288 182 T C -2.219 172.588 174.700 0.178 0.000 1.030 182 T CA -1.819 60.367 62.100 0.144 0.000 1.020 182 T CB 1.459 70.388 68.868 0.101 0.000 1.056 182 T HN 0.261 nan 8.240 nan 0.000 0.480 183 P HA -0.059 nan 4.420 nan 0.000 0.216 183 P C 1.645 179.021 177.300 0.126 0.000 1.153 183 P CA 1.679 64.892 63.100 0.187 0.000 0.858 183 P CB -0.218 31.551 31.700 0.115 0.000 0.789 184 A N -0.037 122.840 122.820 0.096 0.000 1.898 184 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 184 A C 2.385 180.006 177.584 0.062 0.000 1.181 184 A CA 2.340 54.416 52.037 0.065 0.000 0.620 184 A CB -1.600 17.428 19.000 0.047 0.000 0.819 184 A HN 0.345 nan 8.150 nan 0.000 0.442 185 S N -1.032 114.709 115.700 0.068 0.000 2.387 185 S HA -0.159 4.308 4.470 -0.004 0.000 0.226 185 S C 1.945 176.588 174.600 0.073 0.000 1.026 185 S CA 1.703 59.936 58.200 0.055 0.000 0.972 185 S CB -0.461 62.764 63.200 0.042 0.000 0.814 185 S HN 0.397 nan 8.310 nan 0.000 0.477 186 M N 2.964 122.631 119.600 0.112 0.000 2.086 186 M HA 0.213 4.691 4.480 -0.004 0.000 0.261 186 M C 2.208 178.571 176.300 0.104 0.000 1.067 186 M CA 1.491 56.873 55.300 0.137 0.000 1.116 186 M CB -1.243 31.498 32.600 0.235 0.000 1.348 186 M HN 0.387 nan 8.290 nan 0.000 0.407 187 A N -0.162 122.712 122.820 0.090 0.000 1.877 187 A HA 0.018 4.336 4.320 -0.004 0.000 0.216 187 A C 2.397 180.012 177.584 0.051 0.000 1.186 187 A CA 2.259 54.334 52.037 0.064 0.000 0.620 187 A CB -1.528 17.502 19.000 0.051 0.000 0.822 187 A HN 0.659 nan 8.150 nan 0.000 0.443 188 A N -1.243 121.603 122.820 0.044 0.000 1.902 188 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 188 A C 2.312 179.913 177.584 0.029 0.000 1.181 188 A CA 2.329 54.383 52.037 0.029 0.000 0.623 188 A CB -1.247 17.765 19.000 0.019 0.000 0.818 188 A HN 0.432 nan 8.150 nan 0.000 0.443 189 T N -0.046 114.531 114.554 0.039 0.000 2.708 189 T HA -0.122 4.226 4.350 -0.004 0.000 0.266 189 T C 1.845 176.582 174.700 0.062 0.000 1.037 189 T CA 1.516 63.641 62.100 0.041 0.000 1.146 189 T CB -0.361 68.539 68.868 0.053 0.000 0.865 189 T HN 0.322 nan 8.240 nan 0.000 0.435 190 L N 1.354 122.621 121.223 0.074 0.000 2.042 190 L HA -0.001 4.337 4.340 -0.004 0.000 0.210 190 L C 2.495 179.403 176.870 0.063 0.000 1.076 190 L CA 1.800 56.687 54.840 0.079 0.000 0.749 190 L CB -0.500 41.606 42.059 0.080 0.000 0.893 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 R N -0.495 120.033 120.500 0.047 0.000 2.081 191 R HA -0.187 4.151 4.340 -0.004 0.000 0.235 191 R C 2.298 178.616 176.300 0.031 0.000 1.131 191 R CA 1.705 57.825 56.100 0.034 0.000 0.960 191 R CB -0.123 30.191 30.300 0.023 0.000 0.856 191 R HN 0.360 nan 8.270 nan 0.000 0.436 192 K N 0.209 120.626 120.400 0.029 0.000 2.063 192 K HA -0.142 4.176 4.320 -0.004 0.000 0.208 192 K C 2.108 178.735 176.600 0.044 0.000 1.048 192 K CA 1.598 57.899 56.287 0.023 0.000 0.928 192 K CB -0.150 32.352 32.500 0.002 0.000 0.713 192 K HN 0.217 nan 8.250 nan 0.000 0.442 193 L N 0.606 121.870 121.223 0.069 0.000 2.056 193 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 193 L C 2.256 179.171 176.870 0.075 0.000 1.078 193 L CA 1.026 55.927 54.840 0.101 0.000 0.749 193 L CB -0.283 41.859 42.059 0.139 0.000 0.901 193 L HN 0.169 nan 8.230 nan 0.000 0.433 194 L N -1.010 120.248 121.223 0.060 0.000 2.240 194 L HA -0.072 4.266 4.340 -0.004 0.000 0.211 194 L C 2.232 179.117 176.870 0.025 0.000 1.106 194 L CA 1.553 56.419 54.840 0.043 0.000 0.793 194 L CB -0.318 41.767 42.059 0.043 0.000 0.927 194 L HN 0.436 nan 8.230 nan 0.000 0.446 195 T N -6.317 108.251 114.554 0.022 0.000 3.009 195 T HA 0.024 4.372 4.350 -0.004 0.000 0.267 195 T C 1.482 176.188 174.700 0.010 0.000 0.942 195 T CA 0.401 62.507 62.100 0.011 0.000 0.883 195 T CB 0.085 68.956 68.868 0.005 0.000 1.192 195 T HN 0.172 nan 8.240 nan 0.000 0.524 196 S N 0.609 116.318 115.700 0.016 0.000 2.575 196 S HA 0.192 4.660 4.470 -0.004 0.000 0.215 196 S C 0.982 175.590 174.600 0.013 0.000 0.966 196 S CA 0.542 58.749 58.200 0.011 0.000 0.911 196 S CB -0.191 63.015 63.200 0.009 0.000 0.780 196 S HN 0.466 nan 8.310 nan 0.000 0.514 197 Q N -0.690 119.120 119.800 0.017 0.000 2.385 197 Q HA -0.223 4.115 4.340 -0.004 0.000 0.215 197 Q C 1.264 177.279 176.000 0.025 0.000 0.671 197 Q CA 1.330 57.143 55.803 0.017 0.000 1.335 197 Q CB -2.551 26.193 28.738 0.010 0.000 1.425 197 Q HN 0.887 nan 8.270 nan 0.000 0.781 198 R N -0.388 120.131 120.500 0.033 0.000 2.091 198 R HA 0.063 4.401 4.340 -0.004 0.000 0.238 198 R C 1.233 177.575 176.300 0.070 0.000 1.136 198 R CA 1.411 57.541 56.100 0.049 0.000 0.959 198 R CB -0.093 30.240 30.300 0.055 0.000 0.856 198 R HN 0.465 nan 8.270 nan 0.000 0.437 199 L N 1.190 122.455 121.223 0.070 0.000 2.357 199 L HA 0.173 4.510 4.340 -0.004 0.000 0.273 199 L C 0.690 177.580 176.870 0.033 0.000 1.080 199 L CA -0.721 54.156 54.840 0.062 0.000 0.803 199 L CB 1.547 43.646 42.059 0.066 0.000 1.174 199 L HN 0.177 nan 8.230 nan 0.000 0.443 200 S N 1.481 117.196 115.700 0.024 0.000 2.580 200 S HA 0.144 4.612 4.470 -0.004 0.000 0.266 200 S C 1.184 175.782 174.600 -0.002 0.000 1.354 200 S CA -0.026 58.180 58.200 0.010 0.000 1.008 200 S CB 1.225 64.428 63.200 0.005 0.000 0.898 200 S HN 0.721 nan 8.310 nan 0.000 0.555 201 A N 1.641 124.457 122.820 -0.007 0.000 1.883 201 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 201 A C 2.337 179.903 177.584 -0.030 0.000 1.186 201 A CA 1.793 53.821 52.037 -0.015 0.000 0.624 201 A CB -0.927 18.064 19.000 -0.014 0.000 0.822 201 A HN 0.948 nan 8.150 nan 0.000 0.444 202 R N -0.507 119.972 120.500 -0.035 0.000 2.092 202 R HA -0.077 4.261 4.340 -0.004 0.000 0.231 202 R C 2.308 178.558 176.300 -0.083 0.000 1.119 202 R CA 1.587 57.654 56.100 -0.057 0.000 0.970 202 R CB -0.241 30.030 30.300 -0.048 0.000 0.864 202 R HN 0.494 nan 8.270 nan 0.000 0.440 203 S N 0.625 116.289 115.700 -0.060 0.000 2.368 203 S HA -0.138 4.330 4.470 -0.004 0.000 0.224 203 S C 1.754 176.310 174.600 -0.074 0.000 1.029 203 S CA 1.087 59.244 58.200 -0.071 0.000 0.988 203 S CB -0.079 63.110 63.200 -0.018 0.000 0.838 203 S HN 0.435 nan 8.310 nan 0.000 0.462 204 Q N 0.539 120.316 119.800 -0.039 0.000 2.124 204 Q HA -0.063 4.274 4.340 -0.004 0.000 0.202 204 Q C 2.377 178.342 176.000 -0.057 0.000 0.977 204 Q CA 1.118 56.905 55.803 -0.026 0.000 0.850 204 Q CB -0.139 28.594 28.738 -0.009 0.000 0.901 204 Q HN 0.426 nan 8.270 nan 0.000 0.429 205 R N 0.109 120.561 120.500 -0.080 0.000 2.092 205 R HA -0.171 4.167 4.340 -0.004 0.000 0.231 205 R C 2.298 178.488 176.300 -0.183 0.000 1.119 205 R CA 1.348 57.390 56.100 -0.097 0.000 0.970 205 R CB -0.106 30.143 30.300 -0.084 0.000 0.864 205 R HN 0.146 nan 8.270 nan 0.000 0.440 206 Q N 0.956 120.584 119.800 -0.287 0.000 2.084 206 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 206 Q C 1.872 177.461 176.000 -0.685 0.000 0.978 206 Q CA 1.420 56.871 55.803 -0.587 0.000 0.844 206 Q CB -0.289 28.031 28.738 -0.697 0.000 0.898 206 Q HN 0.224 nan 8.270 nan 0.000 0.426 207 L N -0.190 120.836 121.223 -0.328 0.000 2.017 207 L HA -0.105 4.233 4.340 -0.004 0.000 0.208 207 L C 2.115 179.012 176.870 0.045 0.000 1.073 207 L CA 1.727 56.555 54.840 -0.021 0.000 0.745 207 L CB -1.023 41.088 42.059 0.087 0.000 0.894 207 L HN 0.483 nan 8.230 nan 0.000 0.432 208 L N -0.547 120.674 121.223 -0.004 0.000 2.012 208 L HA -0.258 4.080 4.340 -0.004 0.000 0.210 208 L C 2.551 179.452 176.870 0.051 0.000 1.073 208 L CA 2.213 57.084 54.840 0.052 0.000 0.748 208 L CB -0.941 41.144 42.059 0.043 0.000 0.891 208 L HN 0.479 nan 8.230 nan 0.000 0.431 209 Q N -1.164 118.605 119.800 -0.051 0.000 2.124 209 Q HA -0.226 4.112 4.340 -0.004 0.000 0.202 209 Q C 1.954 177.984 176.000 0.049 0.000 0.977 209 Q CA 2.046 57.820 55.803 -0.049 0.000 0.850 209 Q CB -0.490 28.157 28.738 -0.151 0.000 0.901 209 Q HN 0.612 nan 8.270 nan 0.000 0.429 210 W N -0.065 121.245 121.300 0.017 0.000 2.363 210 W HA -0.116 4.546 4.660 0.003 0.000 0.296 210 W C 2.003 178.527 176.519 0.008 0.000 1.212 210 W CA 0.963 58.312 57.345 0.006 0.000 1.260 210 W CB -0.809 28.650 29.460 -0.001 0.000 1.131 210 W HN 0.332 nan 8.180 nan 0.000 0.530 211 M N -0.622 119.123 119.600 0.242 0.000 2.200 211 M HA -0.163 4.314 4.480 -0.004 0.000 0.265 211 M C 1.936 178.296 176.300 0.100 0.000 1.066 211 M CA 1.104 56.495 55.300 0.152 0.000 1.127 211 M CB -0.956 31.732 32.600 0.147 0.000 1.379 211 M HN -0.305 nan 8.290 nan 0.000 0.420 212 V N 0.463 120.427 119.914 0.083 0.000 2.392 212 V HA -0.271 3.847 4.120 -0.004 0.000 0.249 212 V C 1.213 177.308 176.094 0.001 0.000 1.059 212 V CA 1.770 64.070 62.300 0.000 0.000 1.051 212 V CB -0.647 31.166 31.823 -0.016 0.000 0.658 212 V HN 0.395 nan 8.190 nan 0.000 0.455 213 D N -0.330 120.104 120.400 0.058 0.000 2.324 213 D HA 0.039 4.677 4.640 -0.004 0.000 0.235 213 D C 0.516 176.850 176.300 0.057 0.000 1.095 213 D CA 0.098 54.135 54.000 0.062 0.000 0.871 213 D CB -0.384 40.484 40.800 0.114 0.000 0.906 213 D HN 0.482 nan 8.370 nan 0.000 0.522 214 D N 0.561 120.990 120.400 0.048 0.000 2.472 214 D HA -0.066 4.572 4.640 -0.004 0.000 0.248 214 D C 1.215 177.529 176.300 0.024 0.000 1.174 214 D CA 0.159 54.181 54.000 0.036 0.000 0.883 214 D CB 0.722 41.540 40.800 0.029 0.000 1.149 214 D HN -0.223 nan 8.370 nan 0.000 0.488 215 R N 3.132 123.649 120.500 0.029 0.000 2.254 215 R HA 0.061 4.399 4.340 -0.004 0.000 0.195 215 R C 1.696 178.011 176.300 0.025 0.000 0.957 215 R CA 0.166 56.282 56.100 0.026 0.000 1.024 215 R CB -0.483 29.838 30.300 0.034 0.000 0.952 215 R HN 0.379 nan 8.270 nan 0.000 0.484 216 V N 0.559 120.489 119.914 0.027 0.000 2.323 216 V HA -0.061 4.057 4.120 -0.004 0.000 0.244 216 V C 2.011 178.108 176.094 0.006 0.000 1.041 216 V CA 2.162 64.474 62.300 0.020 0.000 1.025 216 V CB -0.317 31.518 31.823 0.019 0.000 0.656 216 V HN 0.315 nan 8.190 nan 0.000 0.451 217 A N -0.958 121.864 122.820 0.003 0.000 2.312 217 A HA 0.424 4.741 4.320 -0.004 0.000 0.215 217 A C 2.072 179.652 177.584 -0.007 0.000 1.256 217 A CA 0.862 52.897 52.037 -0.004 0.000 0.966 217 A CB -0.323 18.673 19.000 -0.006 0.000 1.053 217 A HN 0.416 nan 8.150 nan 0.000 0.510 218 G N 1.699 110.495 108.800 -0.005 0.000 2.514 218 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.217 218 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.217 218 G C -0.264 174.622 174.900 -0.022 0.000 1.198 218 G CA 1.654 46.744 45.100 -0.017 0.000 0.780 218 G HN 0.454 nan 8.290 nan 0.000 0.565 219 P HA -0.026 nan 4.420 nan 0.000 0.216 219 P C 2.108 179.398 177.300 -0.017 0.000 1.153 219 P CA 0.660 63.750 63.100 -0.017 0.000 0.848 219 P CB -0.122 31.572 31.700 -0.010 0.000 0.787 220 L N -1.323 119.891 121.223 -0.015 0.000 2.046 220 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 220 L C 2.432 179.288 176.870 -0.023 0.000 1.077 220 L CA 1.465 56.295 54.840 -0.017 0.000 0.747 220 L CB -0.794 41.256 42.059 -0.014 0.000 0.896 220 L HN -0.077 nan 8.230 nan 0.000 0.432 221 I N -0.678 119.877 120.570 -0.024 0.000 2.226 221 I HA -0.290 3.877 4.170 -0.004 0.000 0.245 221 I C 2.703 178.800 176.117 -0.032 0.000 1.100 221 I CA 1.238 62.521 61.300 -0.029 0.000 1.374 221 I CB -0.338 37.649 38.000 -0.022 0.000 1.057 221 I HN 0.183 nan 8.210 nan 0.000 0.413 222 R N 0.633 121.116 120.500 -0.029 0.000 2.120 222 R HA -0.151 4.187 4.340 -0.004 0.000 0.234 222 R C 2.507 178.792 176.300 -0.025 0.000 1.123 222 R CA 1.713 57.797 56.100 -0.026 0.000 0.975 222 R CB -0.479 29.802 30.300 -0.032 0.000 0.866 222 R HN 0.491 nan 8.270 nan 0.000 0.446 223 S N 0.390 116.075 115.700 -0.025 0.000 2.442 223 S HA -0.081 4.387 4.470 -0.004 0.000 0.236 223 S C 1.868 176.450 174.600 -0.031 0.000 1.007 223 S CA 1.195 59.381 58.200 -0.024 0.000 0.965 223 S CB -0.116 63.072 63.200 -0.021 0.000 0.773 223 S HN 0.268 nan 8.310 nan 0.000 0.504 224 V N -2.086 117.803 119.914 -0.042 0.000 3.528 224 V HA 0.513 4.631 4.120 -0.004 0.000 0.294 224 V C 0.374 176.416 176.094 -0.086 0.000 1.404 224 V CA -0.556 61.709 62.300 -0.058 0.000 1.065 224 V CB -0.599 31.189 31.823 -0.058 0.000 0.904 224 V HN 0.355 nan 8.190 nan 0.000 0.435 225 L N 2.088 123.263 121.223 -0.080 0.000 2.371 225 L HA 0.483 4.821 4.340 -0.004 0.000 0.272 225 L C -1.905 174.916 176.870 -0.080 0.000 1.124 225 L CA -1.643 53.124 54.840 -0.122 0.000 0.816 225 L CB 1.014 43.039 42.059 -0.057 0.000 1.129 225 L HN 0.125 nan 8.230 nan 0.000 0.448 226 P HA 0.044 nan 4.420 nan 0.000 0.268 226 P C -0.680 176.715 177.300 0.158 0.000 1.208 226 P CA -0.390 62.715 63.100 0.008 0.000 0.777 226 P CB 0.448 32.153 31.700 0.007 0.000 0.875 227 A N 1.812 124.703 122.820 0.118 0.000 2.565 227 A HA 0.378 4.696 4.320 -0.004 0.000 0.237 227 A C 1.535 179.210 177.584 0.152 0.000 1.053 227 A CA 0.903 53.003 52.037 0.104 0.000 0.755 227 A CB -1.362 17.670 19.000 0.053 0.000 0.980 227 A HN 0.923 nan 8.150 nan 0.000 0.506 228 G N 0.512 109.357 108.800 0.076 0.000 2.213 228 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.236 228 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.236 228 G C -0.138 174.681 174.900 -0.135 0.000 0.991 228 G CA 0.185 45.258 45.100 -0.046 0.000 0.629 228 G HN 0.807 nan 8.290 nan 0.000 0.517 229 W N 0.706 121.966 121.300 -0.066 0.000 2.351 229 W HA 0.716 5.374 4.660 -0.004 0.000 0.311 229 W C 0.359 176.880 176.519 0.004 0.000 1.168 229 W CA -1.203 56.101 57.345 -0.068 0.000 1.200 229 W CB 0.524 29.911 29.460 -0.121 0.000 1.221 229 W HN 0.118 nan 8.180 nan 0.000 0.519 230 F N 5.380 125.362 119.950 0.053 0.000 2.429 230 F HA 0.494 5.017 4.527 -0.006 0.000 0.348 230 F C -0.466 175.387 175.800 0.088 0.000 1.109 230 F CA -0.702 57.323 58.000 0.042 0.000 1.232 230 F CB 0.326 39.323 39.000 -0.004 0.000 1.157 230 F HN 0.169 nan 8.300 nan 0.000 0.564 231 I N 4.764 125.213 120.570 -0.201 0.000 2.722 231 I HA 0.746 4.914 4.170 -0.004 0.000 0.295 231 I C -1.616 174.370 176.117 -0.220 0.000 1.161 231 I CA -0.511 60.779 61.300 -0.017 0.000 1.032 231 I CB 1.778 39.779 38.000 0.002 0.000 1.244 231 I HN 0.743 nan 8.210 nan 0.000 0.421 232 A N 4.735 127.607 122.820 0.086 0.000 2.515 232 A HA 0.881 5.198 4.320 -0.004 0.000 0.298 232 A C -1.720 175.930 177.584 0.111 0.000 1.059 232 A CA -0.188 51.900 52.037 0.086 0.000 0.698 232 A CB 1.340 20.472 19.000 0.220 0.000 1.289 232 A HN 0.873 nan 8.150 nan 0.000 0.404 233 D N -0.251 120.193 120.400 0.074 0.000 2.653 233 D HA 0.617 5.255 4.640 -0.004 0.000 0.258 233 D C -1.057 175.271 176.300 0.047 0.000 1.252 233 D CA -0.622 53.413 54.000 0.058 0.000 0.777 233 D CB 1.119 41.939 40.800 0.034 0.000 1.339 233 D HN 0.419 nan 8.370 nan 0.000 0.422 234 K N 0.072 120.491 120.400 0.033 0.000 2.482 234 K HA 0.654 4.972 4.320 -0.004 0.000 0.251 234 K C -1.247 175.358 176.600 0.010 0.000 0.936 234 K CA -0.356 55.944 56.287 0.021 0.000 0.791 234 K CB 1.958 34.471 32.500 0.021 0.000 1.213 234 K HN 0.684 nan 8.250 nan 0.000 0.428 235 T N -0.354 114.206 114.554 0.010 0.000 2.949 235 T HA 0.916 5.263 4.350 -0.004 0.000 0.287 235 T C 0.137 174.858 174.700 0.035 0.000 1.034 235 T CA -0.714 61.390 62.100 0.007 0.000 1.018 235 T CB 1.755 70.621 68.868 -0.002 0.000 1.135 235 T HN 0.598 nan 8.240 nan 0.000 0.532 236 G N -0.908 107.923 108.800 0.053 0.000 2.692 236 G HA2 0.785 4.743 3.960 -0.004 0.000 0.291 236 G HA3 0.785 4.743 3.960 -0.004 0.000 0.291 236 G C -1.629 173.316 174.900 0.075 0.000 1.423 236 G CA -0.589 44.560 45.100 0.083 0.000 0.843 236 G HN 1.170 nan 8.290 nan 0.000 0.486 237 A N -1.135 121.726 122.820 0.068 0.000 2.587 237 A HA 1.029 5.347 4.320 -0.004 0.000 0.293 237 A C -0.063 177.558 177.584 0.061 0.000 1.087 237 A CA 0.036 52.108 52.037 0.058 0.000 0.692 237 A CB 1.855 20.869 19.000 0.023 0.000 1.291 237 A HN 2.221 nan 8.150 nan 0.000 0.407 241 R N -0.039 120.478 120.500 0.028 0.000 3.516 241 R HA -0.244 4.094 4.340 -0.004 0.000 0.271 241 R C 1.009 177.335 176.300 0.043 0.000 1.098 241 R CA 1.352 57.470 56.100 0.030 0.000 0.732 241 R CB -1.858 28.456 30.300 0.023 0.000 1.152 241 R HN 1.541 nan 8.270 nan 0.000 0.455 242 G N -2.004 106.823 108.800 0.045 0.000 2.179 242 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.260 242 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.260 242 G C 0.351 175.297 174.900 0.076 0.000 0.977 242 G CA 0.233 45.366 45.100 0.055 0.000 0.641 242 G HN 0.936 nan 8.290 nan 0.000 0.533 243 A N -0.437 122.433 122.820 0.084 0.000 2.531 243 A HA 0.678 4.996 4.320 -0.004 0.000 0.236 243 A C 0.630 178.283 177.584 0.115 0.000 1.062 243 A CA 1.594 53.704 52.037 0.121 0.000 0.760 243 A CB 0.358 19.426 19.000 0.113 0.000 0.995 243 A HN 1.357 nan 8.150 nan 0.000 0.501 244 R N 0.184 120.773 120.500 0.148 0.000 2.629 244 R HA 0.623 4.961 4.340 -0.004 0.000 0.266 244 R C -0.488 175.898 176.300 0.143 0.000 1.051 244 R CA 0.545 56.714 56.100 0.114 0.000 0.895 244 R CB 1.811 32.152 30.300 0.068 0.000 1.246 244 R HN 1.496 nan 8.270 nan 0.000 0.459 245 G N 2.127 110.978 108.800 0.085 0.000 2.646 245 G HA2 0.620 4.577 3.960 -0.004 0.000 0.291 245 G HA3 0.620 4.577 3.960 -0.004 0.000 0.291 245 G C -1.844 172.977 174.900 -0.132 0.000 1.445 245 G CA -0.537 44.528 45.100 -0.058 0.000 0.814 245 G HN 0.629 nan 8.290 nan 0.000 0.495 246 I N 0.222 120.617 120.570 -0.292 0.000 2.692 246 I HA 0.617 4.784 4.170 -0.004 0.000 0.293 246 I C -1.353 174.618 176.117 -0.243 0.000 1.200 246 I CA -0.933 60.258 61.300 -0.181 0.000 1.036 246 I CB 2.219 40.157 38.000 -0.103 0.000 1.258 246 I HN 0.361 nan 8.210 nan 0.000 0.421 247 V N 6.906 126.748 119.914 -0.120 0.000 2.417 247 V HA 0.922 5.040 4.120 -0.004 0.000 0.291 247 V C -0.027 176.070 176.094 0.005 0.000 1.024 247 V CA -0.231 62.033 62.300 -0.060 0.000 0.861 247 V CB 1.143 32.965 31.823 -0.002 0.000 0.985 247 V HN 0.832 nan 8.190 nan 0.000 0.436 248 A N 5.278 128.117 122.820 0.031 0.000 2.556 248 A HA 0.929 5.246 4.320 -0.004 0.000 0.294 248 A C -1.436 176.222 177.584 0.124 0.000 1.091 248 A CA -0.634 51.451 52.037 0.081 0.000 0.704 248 A CB 1.632 20.677 19.000 0.075 0.000 1.300 248 A HN 0.720 nan 8.150 nan 0.000 0.406 249 L N 1.341 122.678 121.223 0.189 0.000 2.322 249 L HA 0.757 5.095 4.340 -0.004 0.000 0.281 249 L C -0.979 176.094 176.870 0.338 0.000 1.014 249 L CA -0.758 54.217 54.840 0.225 0.000 0.815 249 L CB 1.559 43.760 42.059 0.235 0.000 1.247 249 L HN 0.675 nan 8.230 nan 0.000 0.421 250 L N 2.296 123.702 121.223 0.305 0.000 2.434 250 L HA 1.000 5.338 4.340 -0.004 0.000 0.260 250 L C -0.562 176.500 176.870 0.320 0.000 0.983 250 L CA 0.113 55.178 54.840 0.374 0.000 0.820 250 L CB 2.374 44.656 42.059 0.371 0.000 1.361 250 L HN 0.623 nan 8.230 nan 0.000 0.410 251 G N 2.975 111.896 108.800 0.200 0.000 2.411 251 G HA2 0.497 4.454 3.960 -0.004 0.000 0.295 251 G HA3 0.497 4.454 3.960 -0.004 0.000 0.295 251 G C -3.448 171.051 174.900 -0.669 0.000 1.542 251 G CA -0.588 44.405 45.100 -0.179 0.000 0.814 251 G HN 0.499 nan 8.290 nan 0.000 0.557 255 N N 0.931 119.552 118.700 -0.133 0.000 2.747 255 N HA -0.169 4.568 4.740 -0.004 0.000 0.249 255 N C -0.912 174.662 175.510 0.107 0.000 1.107 255 N CA 1.211 54.288 53.050 0.045 0.000 0.707 255 N CB -0.603 37.905 38.487 0.035 0.000 1.054 255 N HN 0.522 nan 8.380 nan 0.000 0.555 256 K N 0.091 120.461 120.400 -0.049 0.000 2.316 256 K HA 0.630 4.947 4.320 -0.004 0.000 0.251 256 K C -0.183 176.108 176.600 -0.516 0.000 0.934 256 K CA -0.585 55.563 56.287 -0.233 0.000 0.802 256 K CB 1.846 34.243 32.500 -0.173 0.000 1.171 256 K HN 0.133 nan 8.250 nan 0.000 0.426 257 A N 2.216 124.440 122.820 -0.993 0.000 2.438 257 A HA 0.024 4.342 4.320 -0.004 0.000 0.280 257 A C 0.728 178.128 177.584 -0.306 0.000 1.160 257 A CA 0.153 51.660 52.037 -0.883 0.000 0.821 257 A CB -0.101 18.278 19.000 -1.035 0.000 1.101 257 A HN 1.001 nan 8.150 nan 0.000 0.515 258 E N 2.409 122.558 120.200 -0.084 0.000 2.306 258 E HA 0.104 4.451 4.350 -0.004 0.000 0.201 258 E C 0.352 177.013 176.600 0.102 0.000 0.874 258 E CA 0.216 56.650 56.400 0.057 0.000 0.972 258 E CB 0.363 30.198 29.700 0.224 0.000 0.957 258 E HN 0.759 nan 8.360 nan 0.000 0.492 259 R N 0.482 121.092 120.500 0.183 0.000 2.744 259 R HA 0.481 4.819 4.340 -0.004 0.000 0.279 259 R C -0.861 175.519 176.300 0.132 0.000 0.977 259 R CA -0.745 55.442 56.100 0.144 0.000 0.906 259 R CB 2.091 32.481 30.300 0.150 0.000 1.197 259 R HN 0.018 nan 8.270 nan 0.000 0.463 260 I N 2.088 122.706 120.570 0.080 0.000 2.395 260 I HA 0.249 4.417 4.170 -0.004 0.000 0.289 260 I C -0.355 175.806 176.117 0.072 0.000 1.023 260 I CA -0.625 60.721 61.300 0.076 0.000 1.350 260 I CB 1.500 39.531 38.000 0.052 0.000 1.409 260 I HN 0.141 nan 8.210 nan 0.000 0.507 261 V N 7.205 127.165 119.914 0.075 0.000 2.531 261 V HA 0.402 4.519 4.120 -0.004 0.000 0.301 261 V C -0.315 175.775 176.094 -0.006 0.000 1.034 261 V CA -0.651 61.678 62.300 0.049 0.000 0.865 261 V CB 2.060 33.934 31.823 0.084 0.000 0.995 261 V HN 0.380 nan 8.190 nan 0.000 0.424 262 V N 6.558 126.447 119.914 -0.042 0.000 2.444 262 V HA 0.592 4.709 4.120 -0.004 0.000 0.294 262 V C -0.442 175.531 176.094 -0.202 0.000 1.022 262 V CA -0.349 61.865 62.300 -0.142 0.000 0.850 262 V CB 1.797 33.575 31.823 -0.075 0.000 0.992 262 V HN 0.722 nan 8.190 nan 0.000 0.426 263 I N 5.228 125.587 120.570 -0.351 0.000 2.499 263 I HA 0.529 4.697 4.170 -0.004 0.000 0.288 263 I C -1.399 174.409 176.117 -0.515 0.000 1.048 263 I CA -0.555 60.562 61.300 -0.305 0.000 1.062 263 I CB 2.095 39.998 38.000 -0.163 0.000 1.238 263 I HN 0.455 nan 8.210 nan 0.000 0.426 264 Y N 5.890 126.012 120.300 -0.296 0.000 2.485 264 Y HA 0.690 5.238 4.550 -0.004 0.000 0.345 264 Y C -0.697 175.035 175.900 -0.280 0.000 0.998 264 Y CA -0.909 56.988 58.100 -0.337 0.000 1.059 264 Y CB 1.923 40.035 38.460 -0.581 0.000 1.234 264 Y HN 0.275 nan 8.280 nan 0.000 0.461 265 L N 3.644 124.966 121.223 0.166 0.000 2.381 265 L HA 0.739 5.077 4.340 -0.004 0.000 0.268 265 L C -0.590 176.482 176.870 0.337 0.000 0.997 265 L CA -0.924 54.052 54.840 0.227 0.000 0.818 265 L CB 2.088 44.228 42.059 0.135 0.000 1.310 265 L HN 0.761 nan 8.230 nan 0.000 0.416 266 R N 0.217 120.920 120.500 0.339 0.000 2.710 266 R HA 0.556 4.893 4.340 -0.004 0.000 0.270 266 R C -1.477 174.905 176.300 0.136 0.000 1.021 266 R CA -0.779 55.452 56.100 0.218 0.000 0.889 266 R CB 1.523 31.935 30.300 0.186 0.000 1.243 266 R HN 0.533 nan 8.270 nan 0.000 0.464 267 D N 0.308 120.757 120.400 0.082 0.000 2.705 267 D HA -0.152 4.486 4.640 -0.004 0.000 0.240 267 D C -1.029 175.306 176.300 0.058 0.000 1.137 267 D CA 1.921 55.952 54.000 0.051 0.000 0.677 267 D CB -0.662 40.154 40.800 0.028 0.000 1.049 267 D HN 0.654 nan 8.370 nan 0.000 0.427 268 T N -0.642 113.948 114.554 0.061 0.000 2.876 268 T HA 0.518 4.866 4.350 -0.004 0.000 0.289 268 T C -2.116 172.608 174.700 0.041 0.000 1.014 268 T CA -1.688 60.444 62.100 0.054 0.000 0.986 268 T CB 2.335 71.240 68.868 0.062 0.000 1.021 268 T HN -0.227 nan 8.240 nan 0.000 0.458 269 P HA 0.291 nan 4.420 nan 0.000 0.257 269 P C 0.251 177.565 177.300 0.023 0.000 1.281 269 P CA -0.185 62.930 63.100 0.025 0.000 0.826 269 P CB -0.160 31.553 31.700 0.020 0.000 1.237 270 A N 1.061 123.897 122.820 0.026 0.000 2.386 270 A HA 0.399 4.717 4.320 -0.004 0.000 0.248 270 A C 0.853 178.448 177.584 0.018 0.000 1.082 270 A CA -0.119 51.931 52.037 0.021 0.000 0.789 270 A CB -0.102 18.912 19.000 0.023 0.000 1.025 270 A HN 0.307 nan 8.150 nan 0.000 0.490 271 S N 1.526 117.234 115.700 0.013 0.000 2.566 271 S HA 0.082 4.550 4.470 -0.004 0.000 0.280 271 S C 1.049 175.655 174.600 0.010 0.000 1.343 271 S CA 0.504 58.710 58.200 0.010 0.000 1.036 271 S CB 0.119 63.322 63.200 0.006 0.000 0.866 271 S HN 0.874 nan 8.310 nan 0.000 0.526 272 M N 2.836 122.441 119.600 0.007 0.000 2.108 272 M HA -0.034 4.444 4.480 -0.004 0.000 0.261 272 M C 2.123 178.424 176.300 0.002 0.000 1.066 272 M CA 2.265 57.569 55.300 0.006 0.000 1.107 272 M CB -1.536 31.065 32.600 0.000 0.000 1.356 272 M HN 0.949 nan 8.290 nan 0.000 0.406 273 A N -0.605 122.215 122.820 -0.000 0.000 1.908 273 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 273 A C 2.056 179.639 177.584 -0.002 0.000 1.181 273 A CA 2.106 54.141 52.037 -0.003 0.000 0.627 273 A CB -0.884 18.114 19.000 -0.004 0.000 0.818 273 A HN 0.686 nan 8.150 nan 0.000 0.445 274 E N -0.673 119.527 120.200 0.001 0.000 2.072 274 E HA -0.139 4.209 4.350 -0.004 0.000 0.191 274 E C 2.338 178.940 176.600 0.004 0.000 0.985 274 E CA 0.911 57.312 56.400 0.002 0.000 0.801 274 E CB -0.120 29.583 29.700 0.005 0.000 0.750 274 E HN 0.538 nan 8.360 nan 0.000 0.452 275 R N 0.704 121.209 120.500 0.009 0.000 2.081 275 R HA -0.104 4.233 4.340 -0.004 0.000 0.235 275 R C 2.040 178.342 176.300 0.003 0.000 1.131 275 R CA 1.295 57.402 56.100 0.013 0.000 0.960 275 R CB -0.233 30.080 30.300 0.023 0.000 0.856 275 R HN 0.135 nan 8.270 nan 0.000 0.436 276 N N 0.985 119.683 118.700 -0.002 0.000 2.120 276 N HA -0.172 4.566 4.740 -0.004 0.000 0.188 276 N C 1.743 177.244 175.510 -0.015 0.000 1.024 276 N CA 1.345 54.389 53.050 -0.010 0.000 0.852 276 N CB -0.217 38.264 38.487 -0.011 0.000 1.003 276 N HN 0.342 nan 8.380 nan 0.000 0.424 277 Q N 0.230 120.022 119.800 -0.013 0.000 2.124 277 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 277 Q C 1.879 177.867 176.000 -0.019 0.000 0.977 277 Q CA 0.945 56.737 55.803 -0.017 0.000 0.850 277 Q CB 0.041 28.770 28.738 -0.014 0.000 0.901 277 Q HN 0.371 nan 8.270 nan 0.000 0.429 278 Q N 0.194 119.985 119.800 -0.014 0.000 2.123 278 Q HA -0.079 4.259 4.340 -0.004 0.000 0.199 278 Q C 2.136 178.122 176.000 -0.023 0.000 0.966 278 Q CA 1.024 56.816 55.803 -0.017 0.000 0.845 278 Q CB -0.035 28.698 28.738 -0.008 0.000 0.907 278 Q HN 0.486 nan 8.270 nan 0.000 0.439 279 I N 0.746 121.304 120.570 -0.022 0.000 2.226 279 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 279 I C 2.361 178.458 176.117 -0.033 0.000 1.100 279 I CA 0.990 62.272 61.300 -0.029 0.000 1.374 279 I CB -0.434 37.548 38.000 -0.031 0.000 1.057 279 I HN 0.051 nan 8.210 nan 0.000 0.413 280 A N 0.980 123.780 122.820 -0.034 0.000 1.933 280 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 280 A C 2.430 179.986 177.584 -0.046 0.000 1.175 280 A CA 1.926 53.937 52.037 -0.043 0.000 0.628 280 A CB -1.362 17.614 19.000 -0.041 0.000 0.814 280 A HN 0.469 nan 8.150 nan 0.000 0.444 281 G N -0.066 108.711 108.800 -0.038 0.000 2.408 281 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.217 281 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.217 281 G C 1.496 176.377 174.900 -0.032 0.000 1.150 281 G CA 1.031 46.110 45.100 -0.036 0.000 0.776 281 G HN 0.490 nan 8.290 nan 0.000 0.542 282 I N 1.346 121.896 120.570 -0.034 0.000 2.226 282 I HA -0.105 4.063 4.170 -0.004 0.000 0.245 282 I C 3.089 179.199 176.117 -0.011 0.000 1.100 282 I CA 1.035 62.318 61.300 -0.028 0.000 1.374 282 I CB -0.490 37.488 38.000 -0.036 0.000 1.057 282 I HN 0.230 nan 8.210 nan 0.000 0.413 283 G N 0.590 109.375 108.800 -0.024 0.000 2.440 283 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.218 283 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.218 283 G C 1.867 176.725 174.900 -0.070 0.000 1.154 283 G CA 0.922 46.001 45.100 -0.035 0.000 0.767 283 G HN 0.504 nan 8.290 nan 0.000 0.552 284 A N 1.128 123.902 122.820 -0.077 0.000 1.902 284 A HA 0.247 4.565 4.320 -0.004 0.000 0.217 284 A C 2.831 180.394 177.584 -0.035 0.000 1.181 284 A CA 2.329 54.309 52.037 -0.095 0.000 0.623 284 A CB -0.803 18.152 19.000 -0.075 0.000 0.818 284 A HN 0.832 nan 8.150 nan 0.000 0.443 285 A N -0.233 122.606 122.820 0.032 0.000 1.902 285 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 285 A C 2.175 179.889 177.584 0.216 0.000 1.181 285 A CA 1.506 53.633 52.037 0.151 0.000 0.623 285 A CB -0.622 18.432 19.000 0.091 0.000 0.818 285 A HN 0.476 nan 8.150 nan 0.000 0.443 286 L N -0.673 120.639 121.223 0.148 0.000 2.046 286 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 286 L C 2.504 179.603 176.870 0.381 0.000 1.077 286 L CA 1.363 56.358 54.840 0.259 0.000 0.747 286 L CB -0.547 41.686 42.059 0.290 0.000 0.896 286 L HN 0.377 nan 8.230 nan 0.000 0.432 287 I N -0.406 120.217 120.570 0.088 0.000 2.179 287 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 287 I C 2.468 178.599 176.117 0.023 0.000 1.088 287 I CA 1.421 62.614 61.300 -0.179 0.000 1.357 287 I CB -0.289 37.303 38.000 -0.679 0.000 1.051 287 I HN 0.272 nan 8.210 nan 0.000 0.409 288 E N -0.314 119.853 120.200 -0.055 0.000 2.204 288 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 288 E C 0.559 176.978 176.600 -0.303 0.000 0.989 288 E CA 0.765 57.041 56.400 -0.208 0.000 0.824 288 E CB 0.086 29.569 29.700 -0.361 0.000 0.756 288 E HN 0.590 nan 8.360 nan 0.000 0.477 289 H N -1.393 117.768 119.070 0.153 0.000 2.534 289 H HA 0.016 4.570 4.556 -0.004 0.000 0.250 289 H C 0.508 175.961 175.328 0.207 0.000 1.256 289 H CA -0.357 55.775 56.048 0.140 0.000 1.000 289 H CB -0.320 29.483 29.762 0.068 0.000 1.801 289 H HN 0.349 nan 8.280 nan 0.000 0.569 290 W N 1.644 123.038 121.300 0.157 0.000 2.436 290 W HA -0.057 4.600 4.660 -0.005 0.000 0.284 290 W C -0.106 176.489 176.519 0.127 0.000 1.225 290 W CA 0.779 58.233 57.345 0.181 0.000 1.271 290 W CB 0.552 30.183 29.460 0.285 0.000 1.114 290 W HN 0.202 nan 8.180 nan 0.000 0.559 291 Q N 2.192 122.108 119.800 0.194 0.000 2.678 291 Q HA 0.224 4.562 4.340 -0.004 0.000 0.222 291 Q C -0.494 175.511 176.000 0.007 0.000 1.281 291 Q CA 0.506 56.349 55.803 0.068 0.000 0.994 291 Q CB 0.441 29.256 28.738 0.127 0.000 1.452 291 Q HN 0.280 nan 8.270 nan 0.000 0.570 292 R N 0.000 120.454 120.500 -0.077 0.000 2.786 292 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 292 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 292 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535