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 1z6z_1_D DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHMLGR AVCLLTGASR GFGRTLAPLL ASLLSPGSVL VLSARNDEAL DATA SEQUENCE RQLEAELXXX XXXLRVVRVP ADLGAEAGLQ QLLGALRELP RPKGLQRLLL DATA SEQUENCE INNAGSLGDV SKGFVDLSDS TQVNNYWALN LTSMLCLTSS VLKAFPDSPG DATA SEQUENCE LNRTVVNISS LCALQPFKGW ALYCAGKAAR DMLFQVLALE EPNVRVLNYA DATA SEQUENCE PGPLDTDMQQ LARETSVDPD MRKGLQELKA KGKLVDCKVS AQKLLSLLEK DATA SEQUENCE DEFKSGAHVD FYDK 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.825 176.870 -0.075 0.000 1.165 -5 L CA 0.000 54.884 54.840 0.074 0.000 0.813 -5 L CB 0.000 42.091 42.059 0.053 0.000 0.961 -4 Y N 0.128 120.129 120.300 -0.498 0.000 2.519 -4 Y HA 0.251 4.802 4.550 0.002 0.000 0.287 -4 Y C 0.032 175.554 175.900 -0.629 0.000 1.128 -4 Y CA 0.479 58.177 58.100 -0.670 0.000 1.282 -4 Y CB 0.174 38.043 38.460 -0.986 0.000 1.027 -4 Y HN 0.045 nan 8.280 nan 0.000 0.551 -3 F N 2.084 122.090 119.950 0.094 0.000 2.334 -3 F HA 0.366 4.894 4.527 0.002 0.000 0.365 -3 F C 0.026 175.809 175.800 -0.028 0.000 1.124 -3 F CA -0.759 57.270 58.000 0.049 0.000 1.166 -3 F CB 0.237 39.287 39.000 0.084 0.000 1.355 -3 F HN -0.089 nan 8.300 nan 0.000 0.532 -2 Q N 1.223 121.026 119.800 0.006 0.000 2.193 -2 Q HA 0.781 5.122 4.340 0.002 0.000 0.246 -2 Q C 0.330 176.317 176.000 -0.022 0.000 0.959 -2 Q CA -0.839 54.937 55.803 -0.046 0.000 0.904 -2 Q CB 2.150 30.801 28.738 -0.145 0.000 1.238 -2 Q HN 0.802 nan 8.270 nan 0.000 0.469 -1 G N -0.707 108.072 108.800 -0.035 0.000 2.730 -1 G HA2 0.302 4.263 3.960 0.002 0.000 0.289 -1 G HA3 0.302 4.263 3.960 0.002 0.000 0.289 -1 G C -1.267 173.593 174.900 -0.067 0.000 1.341 -1 G CA -0.619 44.469 45.100 -0.020 0.000 0.932 -1 G HN 0.542 nan 8.290 nan 0.000 0.481 0 H N 1.508 120.577 119.070 -0.001 0.000 3.046 0 H HA 0.044 4.601 4.556 0.002 0.000 0.303 0 H C 0.581 175.905 175.328 -0.007 0.000 1.002 0 H CA 0.115 56.159 56.048 -0.006 0.000 1.460 0 H CB 0.678 30.439 29.762 -0.002 0.000 1.493 0 H HN 0.130 nan 8.280 nan 0.000 0.559 1 M N 4.019 123.656 119.600 0.063 0.000 2.249 1 M HA -0.095 4.386 4.480 0.002 0.000 0.340 1 M C 1.577 177.902 176.300 0.043 0.000 1.166 1 M CA 0.203 55.523 55.300 0.033 0.000 1.115 1 M CB 0.318 32.922 32.600 0.007 0.000 1.606 1 M HN 0.588 nan 8.290 nan 0.000 0.448 2 L N 1.664 122.902 121.223 0.025 0.000 2.313 2 L HA 0.102 4.443 4.340 0.002 0.000 0.214 2 L C 1.294 178.169 176.870 0.008 0.000 1.119 2 L CA 0.628 55.478 54.840 0.017 0.000 0.809 2 L CB -0.476 41.587 42.059 0.007 0.000 0.933 2 L HN 1.027 nan 8.230 nan 0.000 0.449 3 G N 0.100 108.903 108.800 0.004 0.000 2.483 3 G HA2 -0.218 3.743 3.960 0.002 0.000 0.521 3 G HA3 -0.218 3.743 3.960 0.002 0.000 0.521 3 G C -0.587 174.309 174.900 -0.006 0.000 1.278 3 G CA -0.654 44.446 45.100 0.000 0.000 0.965 3 G HN 0.151 nan 8.290 nan 0.000 0.504 4 R N 0.394 120.891 120.500 -0.006 0.000 2.351 4 R HA 0.562 4.903 4.340 0.002 0.000 0.318 4 R C 0.374 176.664 176.300 -0.016 0.000 1.055 4 R CA 0.723 56.819 56.100 -0.007 0.000 0.968 4 R CB -0.214 30.085 30.300 -0.001 0.000 0.974 4 R HN 1.536 nan 8.270 nan 0.000 0.439 5 A N 3.783 126.587 122.820 -0.027 0.000 2.454 5 A HA 0.528 4.849 4.320 0.002 0.000 0.302 5 A C -1.261 176.278 177.584 -0.075 0.000 1.079 5 A CA -0.718 51.288 52.037 -0.052 0.000 0.731 5 A CB 2.045 21.016 19.000 -0.048 0.000 1.299 5 A HN 0.477 nan 8.150 nan 0.000 0.413 6 V N 0.821 120.648 119.914 -0.145 0.000 2.347 6 V HA 0.461 4.582 4.120 0.002 0.000 0.280 6 V C -0.371 175.604 176.094 -0.197 0.000 1.021 6 V CA -0.397 61.782 62.300 -0.202 0.000 0.847 6 V CB 0.743 32.315 31.823 -0.418 0.000 0.990 6 V HN 0.979 nan 8.190 nan 0.000 0.444 7 C N 6.854 126.082 119.300 -0.121 0.000 2.498 7 C HA 0.820 5.281 4.460 0.002 0.000 0.316 7 C C -0.748 174.206 174.990 -0.060 0.000 1.209 7 C CA -0.588 58.379 59.018 -0.086 0.000 1.518 7 C CB 0.750 28.456 27.740 -0.057 0.000 2.147 7 C HN 0.875 nan 8.230 nan 0.000 0.483 8 L N 5.503 126.699 121.223 -0.044 0.000 2.404 8 L HA 0.674 5.015 4.340 0.002 0.000 0.272 8 L C -0.906 175.963 176.870 -0.000 0.000 0.980 8 L CA -0.271 54.559 54.840 -0.017 0.000 0.836 8 L CB 1.635 43.689 42.059 -0.009 0.000 1.238 8 L HN 0.602 nan 8.230 nan 0.000 0.408 9 L N 4.016 125.238 121.223 -0.000 0.000 2.372 9 L HA 0.671 5.012 4.340 0.002 0.000 0.274 9 L C 0.074 176.950 176.870 0.010 0.000 0.988 9 L CA 0.075 54.917 54.840 0.004 0.000 0.833 9 L CB 1.970 44.019 42.059 -0.016 0.000 1.236 9 L HN 0.640 nan 8.230 nan 0.000 0.410 10 T N 0.945 115.512 114.554 0.023 0.000 2.918 10 T HA 0.627 4.978 4.350 0.002 0.000 0.283 10 T C 0.774 175.488 174.700 0.024 0.000 1.001 10 T CA -0.139 61.973 62.100 0.021 0.000 1.041 10 T CB 1.359 70.241 68.868 0.024 0.000 1.028 10 T HN 1.634 nan 8.240 nan 0.000 0.511 11 G N 0.227 109.037 108.800 0.017 0.000 2.314 11 G HA2 0.008 3.969 3.960 0.002 0.000 0.292 11 G HA3 0.008 3.969 3.960 0.002 0.000 0.292 11 G C 0.699 175.608 174.900 0.015 0.000 1.059 11 G CA 0.037 45.150 45.100 0.020 0.000 0.982 11 G HN 1.451 nan 8.290 nan 0.000 0.505 12 A N -0.270 122.550 122.820 0.001 0.000 2.195 12 A HA 0.425 4.746 4.320 0.002 0.000 0.210 12 A C 2.473 180.048 177.584 -0.015 0.000 1.165 12 A CA 1.730 53.758 52.037 -0.014 0.000 0.806 12 A CB -0.270 18.720 19.000 -0.017 0.000 0.847 12 A HN 1.655 nan 8.150 nan 0.000 0.482 13 S N -0.489 115.207 115.700 -0.007 0.000 2.387 13 S HA 0.099 4.570 4.470 0.002 0.000 0.226 13 S C 1.053 175.648 174.600 -0.009 0.000 1.026 13 S CA 0.308 58.503 58.200 -0.008 0.000 0.972 13 S CB 0.002 63.198 63.200 -0.006 0.000 0.814 13 S HN 0.534 nan 8.310 nan 0.000 0.477 14 R N -0.719 119.779 120.500 -0.003 0.000 2.855 14 R HA 0.573 4.914 4.340 0.002 0.000 0.266 14 R C 0.811 177.120 176.300 0.015 0.000 1.034 14 R CA -0.341 55.759 56.100 0.001 0.000 0.944 14 R CB 1.147 31.447 30.300 -0.000 0.000 1.219 14 R HN 0.329 nan 8.270 nan 0.000 0.474 15 G N 1.284 110.097 108.800 0.020 0.000 2.596 15 G HA2 -0.420 3.541 3.960 0.002 0.000 0.295 15 G HA3 -0.420 3.541 3.960 0.002 0.000 0.295 15 G C 0.442 175.395 174.900 0.089 0.000 1.240 15 G CA 0.877 46.010 45.100 0.055 0.000 0.985 15 G HN 0.557 nan 8.290 nan 0.000 0.555 16 F N 2.640 122.576 119.950 -0.024 0.000 2.069 16 F HA 0.030 4.559 4.527 0.002 0.000 0.298 16 F C 2.825 178.618 175.800 -0.011 0.000 1.113 16 F CA 3.096 61.085 58.000 -0.018 0.000 1.214 16 F CB -0.867 38.127 39.000 -0.009 0.000 0.978 16 F HN 0.606 nan 8.300 nan 0.000 0.474 17 G N -0.475 108.324 108.800 -0.001 0.000 2.442 17 G HA2 -0.357 3.604 3.960 0.002 0.000 0.219 17 G HA3 -0.357 3.604 3.960 0.002 0.000 0.219 17 G C 1.712 176.537 174.900 -0.124 0.000 1.141 17 G CA 1.014 46.058 45.100 -0.094 0.000 0.763 17 G HN 0.310 nan 8.290 nan 0.000 0.554 18 R N 0.281 120.735 120.500 -0.077 0.000 2.092 18 R HA 0.015 4.356 4.340 0.002 0.000 0.231 18 R C 2.522 178.763 176.300 -0.099 0.000 1.119 18 R CA 2.001 58.060 56.100 -0.068 0.000 0.970 18 R CB -0.993 29.285 30.300 -0.036 0.000 0.864 18 R HN 0.277 nan 8.270 nan 0.000 0.440 19 T N 0.839 115.311 114.554 -0.138 0.000 2.942 19 T HA -0.023 4.328 4.350 0.002 0.000 0.265 19 T C 1.435 176.005 174.700 -0.217 0.000 1.062 19 T CA 0.975 62.984 62.100 -0.151 0.000 1.139 19 T CB -0.164 68.625 68.868 -0.132 0.000 0.883 19 T HN 0.114 nan 8.240 nan 0.000 0.468 20 L N 1.688 122.704 121.223 -0.346 0.000 2.072 20 L HA 0.203 4.544 4.340 0.002 0.000 0.205 20 L C 2.609 179.362 176.870 -0.194 0.000 1.079 20 L CA 1.630 56.256 54.840 -0.357 0.000 0.752 20 L CB -1.141 40.590 42.059 -0.547 0.000 0.906 20 L HN 0.200 nan 8.230 nan 0.000 0.436 21 A N 0.437 123.167 122.820 -0.150 0.000 1.869 21 A HA -0.205 4.116 4.320 0.002 0.000 0.218 21 A C 0.076 177.618 177.584 -0.069 0.000 1.203 21 A CA 2.480 54.462 52.037 -0.091 0.000 0.638 21 A CB -2.243 16.715 19.000 -0.068 0.000 0.831 21 A HN 0.464 nan 8.150 nan 0.000 0.450 22 P HA -0.077 nan 4.420 nan 0.000 0.216 22 P C 1.524 178.802 177.300 -0.035 0.000 1.153 22 P CA 0.803 63.879 63.100 -0.039 0.000 0.844 22 P CB -0.180 31.500 31.700 -0.033 0.000 0.787 23 L N -1.496 119.695 121.223 -0.053 0.000 2.046 23 L HA -0.178 4.163 4.340 0.002 0.000 0.208 23 L C 2.404 179.252 176.870 -0.038 0.000 1.077 23 L CA 1.098 55.913 54.840 -0.042 0.000 0.747 23 L CB -1.064 40.957 42.059 -0.063 0.000 0.896 23 L HN 0.004 nan 8.230 nan 0.000 0.432 24 L N 0.230 121.419 121.223 -0.057 0.000 1.994 24 L HA -0.132 4.209 4.340 0.002 0.000 0.208 24 L C 2.703 179.554 176.870 -0.032 0.000 1.071 24 L CA 2.034 56.845 54.840 -0.047 0.000 0.745 24 L CB -0.853 41.168 42.059 -0.063 0.000 0.892 24 L HN 0.150 nan 8.230 nan 0.000 0.431 25 A N -0.720 122.081 122.820 -0.031 0.000 1.903 25 A HA -0.290 4.031 4.320 0.002 0.000 0.219 25 A C 2.407 179.982 177.584 -0.014 0.000 1.191 25 A CA 2.538 54.562 52.037 -0.022 0.000 0.638 25 A CB -1.306 17.683 19.000 -0.020 0.000 0.823 25 A HN 0.687 nan 8.150 nan 0.000 0.451 26 S N -0.719 114.976 115.700 -0.009 0.000 2.515 26 S HA 0.119 4.590 4.470 0.002 0.000 0.231 26 S C 1.356 175.953 174.600 -0.005 0.000 0.987 26 S CA 1.021 59.220 58.200 -0.002 0.000 0.936 26 S CB -0.387 62.821 63.200 0.013 0.000 0.766 26 S HN 0.452 nan 8.310 nan 0.000 0.528 27 L N 0.518 121.737 121.223 -0.006 0.000 2.607 27 L HA 0.404 4.745 4.340 0.002 0.000 0.228 27 L C -0.022 176.845 176.870 -0.006 0.000 1.123 27 L CA -0.026 54.812 54.840 -0.003 0.000 0.890 27 L CB -0.068 41.993 42.059 0.004 0.000 1.103 27 L HN 0.258 nan 8.230 nan 0.000 0.468 28 L N -0.174 121.042 121.223 -0.011 0.000 2.276 28 L HA 0.295 4.636 4.340 0.002 0.000 0.286 28 L C 0.415 177.278 176.870 -0.011 0.000 1.061 28 L CA -0.243 54.589 54.840 -0.012 0.000 0.807 28 L CB 1.416 43.465 42.059 -0.017 0.000 1.177 28 L HN -0.001 nan 8.230 nan 0.000 0.429 29 S N 3.243 118.937 115.700 -0.010 0.000 2.603 29 S HA 0.255 4.726 4.470 0.002 0.000 0.268 29 S C -2.245 172.350 174.600 -0.009 0.000 1.317 29 S CA -1.011 57.184 58.200 -0.010 0.000 1.012 29 S CB 0.422 63.617 63.200 -0.007 0.000 0.926 29 S HN 0.419 nan 8.310 nan 0.000 0.539 30 P HA 0.087 nan 4.420 nan 0.000 0.263 30 P C 0.880 178.178 177.300 -0.003 0.000 1.168 30 P CA 1.340 64.436 63.100 -0.006 0.000 0.759 30 P CB -0.046 31.650 31.700 -0.006 0.000 0.782 31 G N 1.311 110.111 108.800 -0.000 0.000 2.176 31 G HA2 -0.227 3.734 3.960 0.002 0.000 0.253 31 G HA3 -0.227 3.734 3.960 0.002 0.000 0.253 31 G C 0.450 175.352 174.900 0.004 0.000 0.979 31 G CA 0.015 45.117 45.100 0.004 0.000 0.641 31 G HN 0.588 nan 8.290 nan 0.000 0.530 32 S N -0.985 114.714 115.700 -0.002 0.000 2.614 32 S HA 0.593 5.064 4.470 0.002 0.000 0.265 32 S C 0.403 174.999 174.600 -0.006 0.000 1.303 32 S CA 0.013 58.208 58.200 -0.008 0.000 1.000 32 S CB 1.997 65.188 63.200 -0.015 0.000 0.935 32 S HN 0.795 nan 8.310 nan 0.000 0.551 33 V N 2.701 122.607 119.914 -0.013 0.000 2.487 33 V HA 0.475 4.596 4.120 0.002 0.000 0.298 33 V C -0.892 175.189 176.094 -0.022 0.000 1.028 33 V CA -0.700 61.595 62.300 -0.008 0.000 0.860 33 V CB 1.432 33.260 31.823 0.008 0.000 0.991 33 V HN 0.619 nan 8.190 nan 0.000 0.427 34 L N 6.607 127.822 121.223 -0.014 0.000 2.319 34 L HA 0.688 5.029 4.340 0.002 0.000 0.281 34 L C -0.528 176.337 176.870 -0.010 0.000 1.005 34 L CA -0.088 54.740 54.840 -0.019 0.000 0.828 34 L CB 1.753 43.800 42.059 -0.020 0.000 1.227 34 L HN 0.452 nan 8.230 nan 0.000 0.415 35 V N 6.621 126.529 119.914 -0.010 0.000 2.394 35 V HA 0.465 4.586 4.120 0.002 0.000 0.282 35 V C -0.000 176.093 176.094 -0.001 0.000 1.031 35 V CA -0.470 61.831 62.300 0.002 0.000 0.881 35 V CB 1.334 33.165 31.823 0.012 0.000 0.982 35 V HN 0.591 nan 8.190 nan 0.000 0.451 36 L N 4.048 125.271 121.223 0.000 0.000 2.341 36 L HA 0.678 5.019 4.340 0.002 0.000 0.278 36 L C -0.011 176.860 176.870 0.002 0.000 1.005 36 L CA -0.024 54.815 54.840 -0.003 0.000 0.818 36 L CB 2.009 44.063 42.059 -0.008 0.000 1.259 36 L HN 0.642 nan 8.230 nan 0.000 0.418 37 S N 1.600 117.302 115.700 0.004 0.000 2.570 37 S HA 0.985 5.456 4.470 0.002 0.000 0.286 37 S C -0.960 173.643 174.600 0.004 0.000 1.099 37 S CA -0.051 58.152 58.200 0.006 0.000 0.913 37 S CB 2.025 65.232 63.200 0.012 0.000 1.085 37 S HN 0.839 nan 8.310 nan 0.000 0.480 38 A N 2.549 125.370 122.820 0.003 0.000 2.441 38 A HA 0.489 4.810 4.320 0.002 0.000 0.295 38 A C 0.004 177.587 177.584 -0.001 0.000 0.992 38 A CA -0.614 51.423 52.037 0.000 0.000 0.603 38 A CB 0.222 19.221 19.000 -0.001 0.000 1.385 38 A HN 0.731 nan 8.150 nan 0.000 0.470 39 R N 0.066 120.564 120.500 -0.003 0.000 2.093 39 R HA 0.002 4.343 4.340 0.002 0.000 0.224 39 R C 0.453 176.751 176.300 -0.004 0.000 1.101 39 R CA 0.925 57.022 56.100 -0.004 0.000 0.979 39 R CB -0.020 30.276 30.300 -0.007 0.000 0.877 39 R HN 0.612 nan 8.270 nan 0.000 0.441 40 N N 1.716 120.413 118.700 -0.005 0.000 2.402 40 N HA -0.075 4.666 4.740 0.002 0.000 0.259 40 N C -0.086 175.421 175.510 -0.004 0.000 1.167 40 N CA 0.297 53.344 53.050 -0.005 0.000 0.949 40 N CB 1.010 39.494 38.487 -0.006 0.000 1.212 40 N HN 0.035 nan 8.380 nan 0.000 0.493 41 D N 2.320 122.718 120.400 -0.003 0.000 2.117 41 D HA -0.175 4.466 4.640 0.002 0.000 0.198 41 D C 1.329 177.627 176.300 -0.003 0.000 0.982 41 D CA 1.122 55.121 54.000 -0.002 0.000 0.828 41 D CB 0.300 41.099 40.800 -0.001 0.000 0.967 41 D HN 0.624 nan 8.370 nan 0.000 0.464 42 E N 0.265 120.463 120.200 -0.004 0.000 2.085 42 E HA -0.140 4.211 4.350 0.002 0.000 0.194 42 E C 1.836 178.433 176.600 -0.005 0.000 0.994 42 E CA 1.711 58.108 56.400 -0.004 0.000 0.801 42 E CB -0.635 29.062 29.700 -0.004 0.000 0.743 42 E HN 0.259 nan 8.360 nan 0.000 0.453 43 A N 0.269 123.085 122.820 -0.006 0.000 1.930 43 A HA -0.085 4.236 4.320 0.002 0.000 0.217 43 A C 2.353 179.932 177.584 -0.008 0.000 1.175 43 A CA 1.330 53.362 52.037 -0.007 0.000 0.627 43 A CB -0.639 18.357 19.000 -0.008 0.000 0.815 43 A HN 0.342 nan 8.150 nan 0.000 0.443 44 L N -1.269 119.950 121.223 -0.006 0.000 2.056 44 L HA -0.163 4.178 4.340 0.002 0.000 0.207 44 L C 2.856 179.722 176.870 -0.006 0.000 1.078 44 L CA 1.361 56.197 54.840 -0.006 0.000 0.749 44 L CB -0.456 41.600 42.059 -0.004 0.000 0.901 44 L HN 0.344 nan 8.230 nan 0.000 0.433 45 R N -0.453 120.045 120.500 -0.004 0.000 2.081 45 R HA -0.194 4.147 4.340 0.002 0.000 0.235 45 R C 2.335 178.633 176.300 -0.004 0.000 1.131 45 R CA 1.315 57.413 56.100 -0.004 0.000 0.960 45 R CB -0.254 30.044 30.300 -0.003 0.000 0.856 45 R HN 0.391 nan 8.270 nan 0.000 0.436 46 Q N 0.503 120.300 119.800 -0.005 0.000 2.167 46 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 46 Q C 2.019 178.014 176.000 -0.008 0.000 0.970 46 Q CA 1.121 56.920 55.803 -0.006 0.000 0.855 46 Q CB 0.075 28.809 28.738 -0.007 0.000 0.911 46 Q HN 0.190 nan 8.270 nan 0.000 0.438 47 L N 0.943 122.160 121.223 -0.010 0.000 2.044 47 L HA -0.131 4.210 4.340 0.002 0.000 0.205 47 L C 2.161 179.025 176.870 -0.011 0.000 1.075 47 L CA 2.114 56.946 54.840 -0.013 0.000 0.747 47 L CB -0.685 41.364 42.059 -0.017 0.000 0.903 47 L HN 0.239 nan 8.230 nan 0.000 0.435 48 E N -0.381 119.814 120.200 -0.009 0.000 2.097 48 E HA -0.294 4.057 4.350 0.002 0.000 0.196 48 E C 2.036 178.633 176.600 -0.005 0.000 1.000 48 E CA 1.419 57.815 56.400 -0.006 0.000 0.804 48 E CB -0.202 29.496 29.700 -0.004 0.000 0.740 48 E HN 0.635 nan 8.360 nan 0.000 0.454 49 A N 0.675 123.493 122.820 -0.004 0.000 1.933 49 A HA -0.204 4.117 4.320 0.002 0.000 0.218 49 A C 2.202 179.785 177.584 -0.002 0.000 1.175 49 A CA 2.126 54.161 52.037 -0.002 0.000 0.628 49 A CB -1.121 17.877 19.000 -0.002 0.000 0.814 49 A HN 0.506 nan 8.150 nan 0.000 0.444 50 E N -0.295 119.903 120.200 -0.004 0.000 2.515 50 E HA 0.313 4.664 4.350 0.002 0.000 0.201 50 E C 0.766 177.365 176.600 -0.001 0.000 1.071 50 E CA 0.838 57.237 56.400 -0.003 0.000 0.880 50 E CB -0.733 28.963 29.700 -0.006 0.000 0.828 50 E HN 0.695 nan 8.360 nan 0.000 0.540 59 R N 3.794 124.295 120.500 0.001 0.000 2.204 59 R HA 0.748 5.089 4.340 0.002 0.000 0.341 59 R C -1.342 174.960 176.300 0.003 0.000 1.035 59 R CA -0.369 55.734 56.100 0.005 0.000 0.887 59 R CB 0.883 31.189 30.300 0.010 0.000 1.114 59 R HN 0.506 nan 8.270 nan 0.000 0.473 60 V N 5.593 125.509 119.914 0.002 0.000 2.407 60 V HA 0.300 4.421 4.120 0.002 0.000 0.278 60 V C -0.250 175.847 176.094 0.005 0.000 1.037 60 V CA -0.693 61.607 62.300 0.001 0.000 0.900 60 V CB 1.673 33.495 31.823 -0.002 0.000 0.983 60 V HN 0.430 nan 8.190 nan 0.000 0.459 61 V N 6.276 126.194 119.914 0.007 0.000 2.357 61 V HA 0.464 4.585 4.120 0.002 0.000 0.284 61 V C 0.215 176.315 176.094 0.008 0.000 1.018 61 V CA -0.760 61.546 62.300 0.011 0.000 0.841 61 V CB 1.525 33.360 31.823 0.019 0.000 0.991 61 V HN 0.783 nan 8.190 nan 0.000 0.437 62 R N 3.352 123.856 120.500 0.007 0.000 2.254 62 R HA 0.622 4.963 4.340 0.002 0.000 0.318 62 R C -1.127 175.178 176.300 0.008 0.000 1.031 62 R CA -0.444 55.660 56.100 0.006 0.000 0.905 62 R CB 1.757 32.059 30.300 0.003 0.000 1.050 62 R HN 0.527 nan 8.270 nan 0.000 0.456 63 V N 5.570 125.489 119.914 0.009 0.000 2.327 63 V HA 0.225 4.346 4.120 0.002 0.000 0.272 63 V C -2.156 173.943 176.094 0.008 0.000 1.019 63 V CA -1.888 60.419 62.300 0.011 0.000 0.814 63 V CB 1.242 33.074 31.823 0.016 0.000 1.040 63 V HN 0.687 nan 8.190 nan 0.000 0.440 64 P HA 0.536 nan 4.420 nan 0.000 0.281 64 P C -0.549 176.754 177.300 0.004 0.000 1.286 64 P CA 0.239 63.341 63.100 0.004 0.000 0.772 64 P CB 1.477 33.178 31.700 0.002 0.000 0.862 65 A N 2.813 125.635 122.820 0.004 0.000 2.566 65 A HA 0.415 4.736 4.320 0.002 0.000 0.297 65 A C -1.244 176.341 177.584 0.001 0.000 1.059 65 A CA -0.597 51.443 52.037 0.004 0.000 0.691 65 A CB 1.180 20.185 19.000 0.008 0.000 1.282 65 A HN 0.394 nan 8.150 nan 0.000 0.401 66 D N 2.529 122.928 120.400 -0.001 0.000 2.365 66 D HA 0.333 4.974 4.640 0.002 0.000 0.237 66 D C 0.726 177.023 176.300 -0.004 0.000 1.190 66 D CA -0.195 53.803 54.000 -0.005 0.000 0.867 66 D CB 0.550 41.346 40.800 -0.006 0.000 1.050 66 D HN 0.432 nan 8.370 nan 0.000 0.491 67 L N 2.850 124.069 121.223 -0.007 0.000 2.551 67 L HA 0.113 4.454 4.340 0.002 0.000 0.228 67 L C 2.216 179.080 176.870 -0.011 0.000 1.153 67 L CA 0.458 55.295 54.840 -0.005 0.000 0.851 67 L CB 0.089 42.144 42.059 -0.006 0.000 0.959 67 L HN 0.449 nan 8.230 nan 0.000 0.451 68 G N -0.093 108.697 108.800 -0.018 0.000 2.623 68 G HA2 0.210 4.171 3.960 0.002 0.000 0.214 68 G HA3 0.210 4.171 3.960 0.002 0.000 0.214 68 G C 0.641 175.538 174.900 -0.006 0.000 1.138 68 G CA 0.522 45.609 45.100 -0.021 0.000 0.794 68 G HN 0.365 nan 8.290 nan 0.000 0.535 69 A N -0.411 122.409 122.820 -0.001 0.000 2.311 69 A HA 0.666 4.987 4.320 0.002 0.000 0.334 69 A C 1.120 178.710 177.584 0.010 0.000 1.139 69 A CA -0.406 51.634 52.037 0.005 0.000 0.830 69 A CB 1.186 20.188 19.000 0.003 0.000 1.234 69 A HN -0.015 nan 8.150 nan 0.000 0.483 70 E N 0.882 121.090 120.200 0.013 0.000 2.038 70 E HA -0.207 4.144 4.350 0.002 0.000 0.195 70 E C 2.343 178.951 176.600 0.013 0.000 1.000 70 E CA 1.823 58.232 56.400 0.015 0.000 0.803 70 E CB -0.617 29.092 29.700 0.016 0.000 0.750 70 E HN 0.764 nan 8.360 nan 0.000 0.448 71 A N 0.934 123.760 122.820 0.010 0.000 1.883 71 A HA -0.143 4.178 4.320 0.002 0.000 0.217 71 A C 2.502 180.092 177.584 0.009 0.000 1.186 71 A CA 2.278 54.321 52.037 0.009 0.000 0.624 71 A CB -1.182 17.823 19.000 0.007 0.000 0.822 71 A HN 0.360 nan 8.150 nan 0.000 0.444 72 G N -0.386 108.418 108.800 0.008 0.000 2.418 72 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 72 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 72 G C 1.498 176.405 174.900 0.011 0.000 1.158 72 G CA 1.229 46.333 45.100 0.008 0.000 0.771 72 G HN 0.515 nan 8.290 nan 0.000 0.545 73 L N 0.194 121.424 121.223 0.013 0.000 2.056 73 L HA -0.010 4.331 4.340 0.002 0.000 0.207 73 L C 2.731 179.613 176.870 0.020 0.000 1.078 73 L CA 1.764 56.614 54.840 0.017 0.000 0.749 73 L CB -0.461 41.609 42.059 0.019 0.000 0.901 73 L HN 0.109 nan 8.230 nan 0.000 0.433 74 Q N -0.448 119.363 119.800 0.018 0.000 2.170 74 Q HA -0.231 4.110 4.340 0.002 0.000 0.203 74 Q C 2.238 178.248 176.000 0.017 0.000 0.976 74 Q CA 1.533 57.347 55.803 0.018 0.000 0.858 74 Q CB -0.358 28.389 28.738 0.015 0.000 0.907 74 Q HN 0.674 nan 8.270 nan 0.000 0.433 75 Q N -0.122 119.687 119.800 0.016 0.000 2.084 75 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 75 Q C 2.015 178.026 176.000 0.020 0.000 0.978 75 Q CA 1.078 56.890 55.803 0.015 0.000 0.844 75 Q CB -0.090 28.656 28.738 0.012 0.000 0.898 75 Q HN 0.211 nan 8.270 nan 0.000 0.426 76 L N 0.178 121.414 121.223 0.022 0.000 2.072 76 L HA -0.115 4.226 4.340 0.002 0.000 0.205 76 L C 1.854 178.745 176.870 0.035 0.000 1.079 76 L CA 1.509 56.366 54.840 0.028 0.000 0.752 76 L CB -0.382 41.694 42.059 0.028 0.000 0.906 76 L HN 0.223 nan 8.230 nan 0.000 0.436 77 L N -0.800 120.443 121.223 0.034 0.000 2.083 77 L HA -0.133 4.208 4.340 0.002 0.000 0.209 77 L C 2.497 179.386 176.870 0.032 0.000 1.083 77 L CA 1.245 56.107 54.840 0.037 0.000 0.752 77 L CB -1.461 40.617 42.059 0.032 0.000 0.899 77 L HN 0.462 nan 8.230 nan 0.000 0.433 78 G N -0.265 108.550 108.800 0.025 0.000 2.418 78 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 78 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 78 G C 1.759 176.674 174.900 0.024 0.000 1.158 78 G CA 0.731 45.843 45.100 0.020 0.000 0.771 78 G HN 0.462 nan 8.290 nan 0.000 0.545 79 A N 0.315 123.152 122.820 0.029 0.000 2.076 79 A HA 0.102 4.423 4.320 0.002 0.000 0.220 79 A C 2.381 179.995 177.584 0.050 0.000 1.160 79 A CA 1.072 53.130 52.037 0.035 0.000 0.653 79 A CB -0.292 18.728 19.000 0.034 0.000 0.801 79 A HN 0.390 nan 8.150 nan 0.000 0.455 80 L N -1.126 120.132 121.223 0.058 0.000 2.027 80 L HA -0.219 4.122 4.340 0.002 0.000 0.206 80 L C 3.333 180.231 176.870 0.048 0.000 1.074 80 L CA 1.509 56.400 54.840 0.085 0.000 0.745 80 L CB -0.625 41.489 42.059 0.092 0.000 0.898 80 L HN 0.509 nan 8.230 nan 0.000 0.433 81 R N 0.543 121.053 120.500 0.016 0.000 2.159 81 R HA -0.142 4.199 4.340 0.002 0.000 0.237 81 R C 1.956 178.251 176.300 -0.009 0.000 1.131 81 R CA 1.780 57.872 56.100 -0.013 0.000 0.982 81 R CB -1.817 28.476 30.300 -0.011 0.000 0.868 81 R HN 0.614 nan 8.270 nan 0.000 0.453 82 E N 0.321 120.528 120.200 0.012 0.000 2.472 82 E HA 0.417 4.768 4.350 0.002 0.000 0.196 82 E C 0.871 177.490 176.600 0.031 0.000 1.033 82 E CA -0.047 56.362 56.400 0.015 0.000 0.886 82 E CB -0.085 29.625 29.700 0.016 0.000 0.944 82 E HN 0.648 nan 8.360 nan 0.000 0.492 83 L N 2.196 123.452 121.223 0.056 0.000 2.490 83 L HA 0.198 4.539 4.340 0.002 0.000 0.274 83 L C -1.787 175.139 176.870 0.092 0.000 1.201 83 L CA -1.575 53.324 54.840 0.098 0.000 0.869 83 L CB 0.575 42.747 42.059 0.188 0.000 1.123 83 L HN 0.244 nan 8.230 nan 0.000 0.484 84 P HA 0.083 nan 4.420 nan 0.000 0.269 84 P C -0.959 176.417 177.300 0.127 0.000 1.215 84 P CA -0.322 62.825 63.100 0.079 0.000 0.780 84 P CB 0.562 32.300 31.700 0.063 0.000 0.898 85 R N 2.305 122.856 120.500 0.086 0.000 2.423 85 R HA 0.387 4.728 4.340 0.002 0.000 0.293 85 R C -2.060 174.293 176.300 0.089 0.000 1.196 85 R CA -1.561 54.607 56.100 0.114 0.000 1.262 85 R CB -0.533 29.785 30.300 0.029 0.000 1.116 85 R HN 0.450 nan 8.270 nan 0.000 0.566 86 P HA 0.131 nan 4.420 nan 0.000 0.270 86 P C -0.071 177.261 177.300 0.052 0.000 1.223 86 P CA -0.122 63.015 63.100 0.062 0.000 0.785 86 P CB 0.482 32.214 31.700 0.054 0.000 0.923 87 K N 0.303 120.724 120.400 0.034 0.000 2.174 87 K HA 0.532 4.853 4.320 0.002 0.000 0.275 87 K C 0.958 177.572 176.600 0.024 0.000 1.015 87 K CA -0.160 56.144 56.287 0.027 0.000 0.933 87 K CB -0.163 32.349 32.500 0.019 0.000 1.025 87 K HN 1.026 nan 8.250 nan 0.000 0.463 88 G N 0.625 109.439 108.800 0.022 0.000 2.246 88 G HA2 -0.111 3.850 3.960 0.002 0.000 0.273 88 G HA3 -0.111 3.850 3.960 0.002 0.000 0.273 88 G C -0.001 174.910 174.900 0.019 0.000 1.055 88 G CA 0.170 45.280 45.100 0.017 0.000 0.851 88 G HN 1.215 nan 8.290 nan 0.000 0.500 89 L N -0.091 121.149 121.223 0.029 0.000 2.500 89 L HA 0.391 4.732 4.340 0.002 0.000 0.272 89 L C 1.353 178.234 176.870 0.018 0.000 1.149 89 L CA 0.848 55.705 54.840 0.029 0.000 0.897 89 L CB 0.659 42.754 42.059 0.060 0.000 1.178 89 L HN 0.434 nan 8.230 nan 0.000 0.473 90 Q N 3.092 122.894 119.800 0.004 0.000 2.396 90 Q HA 0.191 4.532 4.340 0.002 0.000 0.220 90 Q C -0.009 175.986 176.000 -0.008 0.000 0.900 90 Q CA 0.165 55.968 55.803 -0.000 0.000 0.925 90 Q CB 0.715 29.452 28.738 -0.001 0.000 1.065 90 Q HN 0.539 nan 8.270 nan 0.000 0.535 91 R N 0.636 121.122 120.500 -0.022 0.000 2.522 91 R HA 0.410 4.751 4.340 0.002 0.000 0.283 91 R C -2.323 173.929 176.300 -0.079 0.000 1.074 91 R CA -0.493 55.586 56.100 -0.035 0.000 0.925 91 R CB 1.221 31.506 30.300 -0.025 0.000 1.205 91 R HN 0.019 nan 8.270 nan 0.000 0.436 92 L N 4.825 125.992 121.223 -0.093 0.000 2.313 92 L HA 0.700 5.041 4.340 0.002 0.000 0.283 92 L C -1.846 174.961 176.870 -0.105 0.000 1.013 92 L CA -0.778 53.958 54.840 -0.174 0.000 0.816 92 L CB 1.624 43.550 42.059 -0.221 0.000 1.236 92 L HN 0.725 nan 8.230 nan 0.000 0.419 93 L N 6.207 127.365 121.223 -0.109 0.000 2.406 93 L HA 0.600 4.941 4.340 0.002 0.000 0.270 93 L C -1.851 174.997 176.870 -0.036 0.000 0.982 93 L CA -0.440 54.372 54.840 -0.046 0.000 0.843 93 L CB 1.667 43.708 42.059 -0.029 0.000 1.225 93 L HN 0.678 nan 8.230 nan 0.000 0.412 94 L N 6.576 127.803 121.223 0.006 0.000 2.298 94 L HA 0.657 4.998 4.340 0.002 0.000 0.284 94 L C -1.212 175.706 176.870 0.080 0.000 1.013 94 L CA -0.010 54.852 54.840 0.037 0.000 0.824 94 L CB 1.173 43.268 42.059 0.059 0.000 1.221 94 L HN 0.565 nan 8.230 nan 0.000 0.418 95 I N 5.344 125.952 120.570 0.064 0.000 2.359 95 I HA 0.319 4.490 4.170 0.002 0.000 0.284 95 I C -0.202 175.962 176.117 0.078 0.000 1.018 95 I CA -0.408 60.940 61.300 0.079 0.000 1.173 95 I CB 0.817 38.852 38.000 0.058 0.000 1.326 95 I HN 0.548 nan 8.210 nan 0.000 0.462 96 N N 5.496 124.246 118.700 0.083 0.000 2.508 96 N HA 0.025 4.766 4.740 0.002 0.000 0.253 96 N C 0.469 175.997 175.510 0.029 0.000 1.145 96 N CA 0.186 53.260 53.050 0.041 0.000 0.973 96 N CB 0.729 39.215 38.487 -0.002 0.000 1.305 96 N HN 0.616 nan 8.380 nan 0.000 0.506 97 N N 1.641 120.373 118.700 0.054 0.000 2.510 97 N HA 0.041 4.782 4.740 0.002 0.000 0.186 97 N C 0.175 175.720 175.510 0.058 0.000 1.051 97 N CA -0.133 52.970 53.050 0.088 0.000 0.877 97 N CB 0.235 38.808 38.487 0.143 0.000 1.183 97 N HN 0.395 nan 8.380 nan 0.000 0.443 98 A N -0.170 122.670 122.820 0.033 0.000 2.565 98 A HA 0.497 4.818 4.320 0.002 0.000 0.237 98 A C 0.603 178.183 177.584 -0.006 0.000 1.053 98 A CA 0.796 52.841 52.037 0.013 0.000 0.755 98 A CB -0.636 18.365 19.000 0.001 0.000 0.980 98 A HN 0.501 nan 8.150 nan 0.000 0.506 99 G N 0.162 108.958 108.800 -0.006 0.000 2.576 99 G HA2 0.656 4.617 3.960 0.002 0.000 0.290 99 G HA3 0.656 4.617 3.960 0.002 0.000 0.290 99 G C -0.788 174.111 174.900 -0.003 0.000 1.442 99 G CA 0.189 45.279 45.100 -0.016 0.000 0.792 99 G HN 1.781 nan 8.290 nan 0.000 0.491 100 S N -0.686 115.015 115.700 0.002 0.000 2.569 100 S HA 0.569 5.040 4.470 0.002 0.000 0.280 100 S C 0.465 175.197 174.600 0.221 0.000 1.111 100 S CA -0.635 57.596 58.200 0.051 0.000 0.887 100 S CB 2.017 65.223 63.200 0.011 0.000 1.095 100 S HN 1.059 nan 8.310 nan 0.000 0.476 101 L N 2.607 123.852 121.223 0.037 0.000 2.179 101 L HA 0.436 4.777 4.340 0.002 0.000 0.208 101 L C 1.200 178.048 176.870 -0.037 0.000 1.096 101 L CA 2.347 57.083 54.840 -0.173 0.000 0.779 101 L CB -1.100 40.669 42.059 -0.484 0.000 0.922 101 L HN 1.442 nan 8.230 nan 0.000 0.443 102 G N -0.580 108.254 108.800 0.058 0.000 2.757 102 G HA2 -0.254 3.707 3.960 0.002 0.000 0.638 102 G HA3 -0.254 3.707 3.960 0.002 0.000 0.638 102 G C -0.814 173.996 174.900 -0.151 0.000 1.344 102 G CA -0.180 44.880 45.100 -0.066 0.000 0.855 102 G HN 0.233 nan 8.290 nan 0.000 0.537 103 D N 0.412 120.721 120.400 -0.152 0.000 2.359 103 D HA 0.314 4.955 4.640 0.002 0.000 0.250 103 D C 1.759 177.989 176.300 -0.117 0.000 1.264 103 D CA 0.462 54.390 54.000 -0.119 0.000 0.911 103 D CB 0.703 41.446 40.800 -0.095 0.000 1.056 103 D HN 1.145 nan 8.370 nan 0.000 0.499 104 V N 1.746 121.593 119.914 -0.113 0.000 3.633 104 V HA 0.049 4.170 4.120 0.002 0.000 0.283 104 V C 1.543 177.658 176.094 0.035 0.000 1.305 104 V CA 0.686 62.961 62.300 -0.042 0.000 1.153 104 V CB -0.439 31.310 31.823 -0.124 0.000 0.950 104 V HN 0.447 nan 8.190 nan 0.000 0.432 105 S N 0.483 116.183 115.700 -0.001 0.000 2.558 105 S HA 0.144 4.615 4.470 0.002 0.000 0.217 105 S C 0.785 175.395 174.600 0.017 0.000 0.975 105 S CA -0.079 58.130 58.200 0.014 0.000 0.912 105 S CB -0.388 62.809 63.200 -0.005 0.000 0.776 105 S HN 0.902 nan 8.310 nan 0.000 0.526 106 K N 0.611 121.016 120.400 0.009 0.000 2.207 106 K HA 0.730 5.051 4.320 0.002 0.000 0.255 106 K C 0.430 177.052 176.600 0.037 0.000 0.941 106 K CA -0.782 55.511 56.287 0.010 0.000 0.825 106 K CB 1.306 33.795 32.500 -0.019 0.000 1.119 106 K HN 0.032 nan 8.250 nan 0.000 0.430 107 G N 1.181 110.014 108.800 0.056 0.000 2.651 107 G HA2 0.026 3.987 3.960 0.002 0.000 0.260 107 G HA3 0.026 3.987 3.960 0.002 0.000 0.260 107 G C 0.107 175.078 174.900 0.118 0.000 1.216 107 G CA -0.828 44.333 45.100 0.103 0.000 0.913 107 G HN 0.757 nan 8.290 nan 0.000 0.535 108 F N 0.107 120.075 119.950 0.030 0.000 2.120 108 F HA -0.191 4.337 4.527 0.001 0.000 0.300 108 F C 2.653 178.464 175.800 0.018 0.000 1.095 108 F CA 1.816 59.833 58.000 0.027 0.000 1.249 108 F CB 0.008 39.028 39.000 0.034 0.000 0.995 108 F HN 0.094 nan 8.300 nan 0.000 0.480 109 V N 0.155 120.240 119.914 0.284 0.000 2.568 109 V HA -0.298 3.823 4.120 0.002 0.000 0.253 109 V C 1.366 177.487 176.094 0.045 0.000 1.072 109 V CA 2.231 64.636 62.300 0.176 0.000 1.084 109 V CB -0.610 31.297 31.823 0.140 0.000 0.676 109 V HN 0.364 nan 8.190 nan 0.000 0.469 110 D N -0.475 119.929 120.400 0.006 0.000 2.349 110 D HA 0.134 4.775 4.640 0.002 0.000 0.214 110 D C 0.921 177.174 176.300 -0.079 0.000 1.063 110 D CA 0.115 54.099 54.000 -0.027 0.000 0.847 110 D CB 0.254 41.047 40.800 -0.013 0.000 0.933 110 D HN 0.354 nan 8.370 nan 0.000 0.513 111 L N 2.008 123.140 121.223 -0.151 0.000 2.416 111 L HA 0.044 4.385 4.340 0.002 0.000 0.243 111 L C 1.303 178.074 176.870 -0.165 0.000 1.373 111 L CA -0.075 54.643 54.840 -0.204 0.000 1.227 111 L CB -0.311 41.541 42.059 -0.346 0.000 1.428 111 L HN -0.071 nan 8.230 nan 0.000 0.425 112 S N -2.793 112.847 115.700 -0.100 0.000 2.539 112 S HA 0.044 4.515 4.470 0.002 0.000 0.221 112 S C 0.565 175.135 174.600 -0.050 0.000 0.987 112 S CA -0.535 57.627 58.200 -0.064 0.000 0.929 112 S CB 0.194 63.372 63.200 -0.037 0.000 0.832 112 S HN 0.430 nan 8.310 nan 0.000 0.492 113 D N 3.131 123.493 120.400 -0.063 0.000 2.422 113 D HA 0.224 4.865 4.640 0.002 0.000 0.227 113 D C 1.270 177.539 176.300 -0.052 0.000 1.190 113 D CA 0.210 54.180 54.000 -0.051 0.000 0.905 113 D CB 1.397 42.164 40.800 -0.055 0.000 1.034 113 D HN 0.355 nan 8.370 nan 0.000 0.507 114 S N 1.806 117.491 115.700 -0.026 0.000 2.383 114 S HA -0.207 4.264 4.470 0.002 0.000 0.227 114 S C 1.955 176.552 174.600 -0.005 0.000 1.026 114 S CA 1.589 59.786 58.200 -0.006 0.000 0.981 114 S CB -0.490 62.721 63.200 0.018 0.000 0.818 114 S HN 0.562 nan 8.310 nan 0.000 0.472 115 T N -0.424 114.124 114.554 -0.009 0.000 2.857 115 T HA -0.110 4.241 4.350 0.002 0.000 0.266 115 T C 1.976 176.660 174.700 -0.027 0.000 1.048 115 T CA 1.237 63.333 62.100 -0.006 0.000 1.139 115 T CB -0.686 68.180 68.868 -0.003 0.000 0.874 115 T HN 0.501 nan 8.240 nan 0.000 0.455 116 Q N 0.381 120.152 119.800 -0.047 0.000 2.124 116 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 116 Q C 2.364 178.294 176.000 -0.117 0.000 0.977 116 Q CA 1.575 57.337 55.803 -0.069 0.000 0.850 116 Q CB -0.221 28.471 28.738 -0.076 0.000 0.901 116 Q HN 0.537 nan 8.270 nan 0.000 0.429 117 V N 1.693 121.513 119.914 -0.156 0.000 2.379 117 V HA -0.229 3.892 4.120 0.002 0.000 0.245 117 V C 1.997 177.874 176.094 -0.363 0.000 1.044 117 V CA 1.694 63.809 62.300 -0.308 0.000 1.036 117 V CB -0.659 31.031 31.823 -0.223 0.000 0.664 117 V HN 0.404 nan 8.190 nan 0.000 0.453 118 N N 1.001 119.651 118.700 -0.083 0.000 2.149 118 N HA -0.156 4.585 4.740 0.002 0.000 0.188 118 N C 1.630 177.160 175.510 0.033 0.000 1.019 118 N CA 1.440 54.533 53.050 0.072 0.000 0.857 118 N CB -0.511 38.038 38.487 0.103 0.000 0.997 118 N HN 0.480 nan 8.380 nan 0.000 0.426 119 N N 0.232 118.919 118.700 -0.022 0.000 2.244 119 N HA -0.146 4.595 4.740 0.002 0.000 0.183 119 N C 1.655 177.137 175.510 -0.046 0.000 1.016 119 N CA 0.471 53.511 53.050 -0.017 0.000 0.866 119 N CB -0.573 37.902 38.487 -0.020 0.000 0.980 119 N HN 0.390 nan 8.380 nan 0.000 0.430 120 Y N 0.191 120.344 120.300 -0.245 0.000 2.145 120 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 120 Y C 1.892 177.699 175.900 -0.155 0.000 1.145 120 Y CA 1.641 59.562 58.100 -0.297 0.000 1.148 120 Y CB -0.468 37.671 38.460 -0.534 0.000 0.981 120 Y HN 0.084 nan 8.280 nan 0.000 0.507 121 W N -0.353 121.008 121.300 0.102 0.000 2.358 121 W HA -0.156 4.505 4.660 0.002 0.000 0.303 121 W C 2.674 179.164 176.519 -0.049 0.000 1.208 121 W CA 0.684 58.046 57.345 0.029 0.000 1.274 121 W CB -0.714 28.788 29.460 0.069 0.000 1.138 121 W HN 0.091 nan 8.180 nan 0.000 0.515 122 A N 0.671 123.593 122.820 0.170 0.000 1.892 122 A HA -0.247 4.074 4.320 0.002 0.000 0.218 122 A C 1.950 179.540 177.584 0.010 0.000 1.188 122 A CA 2.023 54.108 52.037 0.079 0.000 0.631 122 A CB -1.011 18.020 19.000 0.053 0.000 0.822 122 A HN 0.317 nan 8.150 nan 0.000 0.447 123 L N 0.066 121.250 121.223 -0.065 0.000 2.023 123 L HA -0.055 4.286 4.340 0.002 0.000 0.205 123 L C 1.751 178.543 176.870 -0.130 0.000 1.073 123 L CA 2.266 57.040 54.840 -0.110 0.000 0.745 123 L CB -0.700 41.255 42.059 -0.173 0.000 0.900 123 L HN 0.375 nan 8.230 nan 0.000 0.435 124 N N -1.068 117.499 118.700 -0.222 0.000 2.416 124 N HA 0.017 4.758 4.740 0.002 0.000 0.177 124 N C 1.641 177.126 175.510 -0.041 0.000 1.036 124 N CA 1.206 54.140 53.050 -0.192 0.000 0.901 124 N CB 0.493 38.736 38.487 -0.407 0.000 0.976 124 N HN 0.392 nan 8.380 nan 0.000 0.444 125 L N -0.271 120.975 121.223 0.039 0.000 2.590 125 L HA 0.102 4.444 4.340 0.002 0.000 0.181 125 L C 2.101 178.999 176.870 0.047 0.000 1.134 125 L CA 0.541 55.417 54.840 0.060 0.000 0.850 125 L CB -0.708 41.412 42.059 0.102 0.000 1.172 125 L HN -0.080 nan 8.230 nan 0.000 0.498 126 T N 0.143 114.734 114.554 0.062 0.000 2.708 126 T HA -0.180 4.171 4.350 0.002 0.000 0.266 126 T C 2.093 176.820 174.700 0.045 0.000 1.037 126 T CA 1.877 64.010 62.100 0.054 0.000 1.146 126 T CB -0.254 68.651 68.868 0.063 0.000 0.865 126 T HN 0.462 nan 8.240 nan 0.000 0.435 127 S N 2.800 118.519 115.700 0.031 0.000 2.356 127 S HA -0.214 4.257 4.470 0.002 0.000 0.223 127 S C 2.248 176.872 174.600 0.041 0.000 1.032 127 S CA 1.788 60.005 58.200 0.028 0.000 1.005 127 S CB -0.696 62.510 63.200 0.011 0.000 0.867 127 S HN 0.617 nan 8.310 nan 0.000 0.449 128 M N 1.122 120.742 119.600 0.034 0.000 2.159 128 M HA 0.185 4.666 4.480 0.002 0.000 0.263 128 M C 1.991 178.361 176.300 0.117 0.000 1.063 128 M CA 1.426 56.759 55.300 0.055 0.000 1.110 128 M CB -0.908 31.690 32.600 -0.002 0.000 1.374 128 M HN 0.319 nan 8.290 nan 0.000 0.411 129 L N 0.575 121.860 121.223 0.103 0.000 2.005 129 L HA -0.063 4.278 4.340 0.002 0.000 0.207 129 L C 2.180 179.110 176.870 0.101 0.000 1.072 129 L CA 1.784 56.700 54.840 0.127 0.000 0.744 129 L CB -1.120 40.994 42.059 0.091 0.000 0.895 129 L HN 0.599 nan 8.230 nan 0.000 0.433 130 C N -0.593 118.751 119.300 0.074 0.000 2.425 130 C HA -0.118 4.343 4.460 0.002 0.000 0.277 130 C C 2.821 177.851 174.990 0.067 0.000 1.280 130 C CA 0.786 59.841 59.018 0.060 0.000 1.744 130 C CB -1.104 26.664 27.740 0.048 0.000 1.989 130 C HN 0.624 nan 8.230 nan 0.000 0.491 131 L N 0.475 121.743 121.223 0.075 0.000 1.994 131 L HA -0.193 4.148 4.340 0.002 0.000 0.208 131 L C 2.726 179.653 176.870 0.096 0.000 1.071 131 L CA 1.961 56.849 54.840 0.080 0.000 0.745 131 L CB -0.673 41.434 42.059 0.079 0.000 0.892 131 L HN 0.383 nan 8.230 nan 0.000 0.431 132 T N -0.992 113.635 114.554 0.122 0.000 2.708 132 T HA -0.190 4.161 4.350 0.002 0.000 0.266 132 T C 2.024 176.765 174.700 0.069 0.000 1.037 132 T CA 1.676 63.848 62.100 0.120 0.000 1.146 132 T CB -0.356 68.627 68.868 0.191 0.000 0.865 132 T HN 0.603 nan 8.240 nan 0.000 0.435 133 S N 2.177 117.915 115.700 0.064 0.000 2.382 133 S HA -0.129 4.342 4.470 0.002 0.000 0.228 133 S C 2.285 176.913 174.600 0.047 0.000 1.027 133 S CA 1.540 59.765 58.200 0.041 0.000 0.991 133 S CB -0.672 62.552 63.200 0.039 0.000 0.823 133 S HN 0.607 nan 8.310 nan 0.000 0.469 134 S N 0.771 116.505 115.700 0.057 0.000 2.470 134 S HA 0.141 4.612 4.470 0.002 0.000 0.225 134 S C 1.742 176.395 174.600 0.089 0.000 1.006 134 S CA 0.535 58.769 58.200 0.057 0.000 0.934 134 S CB -0.586 62.644 63.200 0.049 0.000 0.778 134 S HN 0.342 nan 8.310 nan 0.000 0.517 135 V N 2.095 122.079 119.914 0.116 0.000 2.358 135 V HA -0.036 4.085 4.120 0.002 0.000 0.246 135 V C 2.424 178.650 176.094 0.219 0.000 1.047 135 V CA 1.592 64.007 62.300 0.192 0.000 1.035 135 V CB -0.669 31.236 31.823 0.137 0.000 0.658 135 V HN 0.489 nan 8.190 nan 0.000 0.452 136 L N -0.475 120.821 121.223 0.121 0.000 2.217 136 L HA -0.120 4.221 4.340 0.002 0.000 0.211 136 L C 2.491 179.409 176.870 0.080 0.000 1.107 136 L CA 1.345 56.243 54.840 0.096 0.000 0.783 136 L CB -0.495 41.585 42.059 0.035 0.000 0.919 136 L HN 0.282 nan 8.230 nan 0.000 0.442 137 K N 0.405 120.839 120.400 0.057 0.000 2.116 137 K HA -0.081 4.240 4.320 0.002 0.000 0.203 137 K C 2.160 178.754 176.600 -0.010 0.000 1.052 137 K CA 1.040 57.340 56.287 0.022 0.000 0.952 137 K CB 0.049 32.556 32.500 0.011 0.000 0.729 137 K HN 0.243 nan 8.250 nan 0.000 0.446 138 A N 0.411 123.226 122.820 -0.010 0.000 1.929 138 A HA -0.018 4.303 4.320 0.002 0.000 0.216 138 A C 0.437 177.772 177.584 -0.414 0.000 1.176 138 A CA 0.846 52.768 52.037 -0.192 0.000 0.628 138 A CB -0.102 18.792 19.000 -0.176 0.000 0.816 138 A HN 0.223 nan 8.150 nan 0.000 0.444 139 F N 1.239 121.190 119.950 0.002 0.000 2.363 139 F HA 0.353 4.881 4.527 0.002 0.000 0.366 139 F C -2.306 173.493 175.800 -0.002 0.000 1.083 139 F CA -2.841 55.160 58.000 0.001 0.000 1.176 139 F CB 1.143 40.145 39.000 0.004 0.000 1.432 139 F HN 0.051 nan 8.300 nan 0.000 0.482 140 P HA 0.010 nan 4.420 nan 0.000 0.276 140 P C -0.119 177.219 177.300 0.063 0.000 1.261 140 P CA -0.177 62.958 63.100 0.057 0.000 0.800 140 P CB 0.839 32.548 31.700 0.015 0.000 1.066 141 D N -0.556 119.868 120.400 0.040 0.000 2.571 141 D HA 0.168 4.809 4.640 0.002 0.000 0.231 141 D C -0.227 176.091 176.300 0.029 0.000 1.133 141 D CA 0.644 54.662 54.000 0.030 0.000 0.862 141 D CB -0.180 40.629 40.800 0.015 0.000 1.179 141 D HN 0.474 nan 8.370 nan 0.000 0.474 142 S N 2.578 118.295 115.700 0.029 0.000 2.535 142 S HA 0.541 5.012 4.470 0.002 0.000 0.272 142 S C -2.929 171.683 174.600 0.019 0.000 1.149 142 S CA -1.260 56.956 58.200 0.027 0.000 0.888 142 S CB 1.937 65.163 63.200 0.043 0.000 1.110 142 S HN 0.485 nan 8.310 nan 0.000 0.463 143 P HA 0.266 nan 4.420 nan 0.000 0.262 143 P C 0.860 178.166 177.300 0.010 0.000 1.182 143 P CA 1.356 64.462 63.100 0.009 0.000 0.761 143 P CB 0.197 31.901 31.700 0.007 0.000 0.795 144 G N 1.749 110.552 108.800 0.005 0.000 2.168 144 G HA2 -0.262 3.699 3.960 0.002 0.000 0.263 144 G HA3 -0.262 3.699 3.960 0.002 0.000 0.263 144 G C -0.230 174.674 174.900 0.006 0.000 0.977 144 G CA 0.050 45.152 45.100 0.004 0.000 0.659 144 G HN 0.596 nan 8.290 nan 0.000 0.533 145 L N 1.239 122.468 121.223 0.010 0.000 2.276 145 L HA 0.638 4.979 4.340 0.002 0.000 0.286 145 L C -0.099 176.774 176.870 0.004 0.000 1.024 145 L CA -1.466 53.381 54.840 0.012 0.000 0.826 145 L CB 1.188 43.265 42.059 0.030 0.000 1.211 145 L HN 0.158 nan 8.230 nan 0.000 0.422 146 N N 5.331 124.029 118.700 -0.004 0.000 2.411 146 N HA 0.217 4.958 4.740 0.002 0.000 0.259 146 N C -0.889 174.617 175.510 -0.007 0.000 1.103 146 N CA -0.104 52.941 53.050 -0.008 0.000 0.954 146 N CB 0.649 39.130 38.487 -0.011 0.000 1.085 146 N HN 0.608 nan 8.380 nan 0.000 0.485 147 R N 2.465 122.964 120.500 -0.002 0.000 2.229 147 R HA 0.362 4.703 4.340 0.002 0.000 0.332 147 R C -0.578 175.728 176.300 0.011 0.000 0.989 147 R CA -0.505 55.593 56.100 -0.002 0.000 0.842 147 R CB 1.248 31.552 30.300 0.006 0.000 1.119 147 R HN 0.405 nan 8.270 nan 0.000 0.456 148 T N 2.409 116.975 114.554 0.021 0.000 2.848 148 T HA 0.368 4.719 4.350 0.002 0.000 0.285 148 T C -0.415 174.320 174.700 0.057 0.000 0.995 148 T CA -0.757 61.383 62.100 0.067 0.000 0.970 148 T CB 1.791 70.726 68.868 0.111 0.000 0.976 148 T HN 0.407 nan 8.240 nan 0.000 0.441 149 V N 0.880 120.835 119.914 0.068 0.000 2.604 149 V HA 0.937 5.058 4.120 0.002 0.000 0.305 149 V C -0.711 175.540 176.094 0.262 0.000 1.043 149 V CA -0.820 61.546 62.300 0.110 0.000 0.888 149 V CB 1.630 33.431 31.823 -0.037 0.000 0.995 149 V HN 0.618 nan 8.190 nan 0.000 0.429 150 V N 3.881 123.982 119.914 0.312 0.000 2.540 150 V HA 0.528 4.649 4.120 0.002 0.000 0.302 150 V C -0.410 175.814 176.094 0.216 0.000 1.035 150 V CA -0.436 62.017 62.300 0.254 0.000 0.873 150 V CB 1.746 33.632 31.823 0.106 0.000 0.992 150 V HN 1.079 nan 8.190 nan 0.000 0.428 151 N N 4.753 123.472 118.700 0.031 0.000 2.424 151 N HA 0.366 5.107 4.740 0.002 0.000 0.271 151 N C -0.734 174.712 175.510 -0.107 0.000 0.985 151 N CA -0.550 52.321 53.050 -0.299 0.000 0.921 151 N CB 0.926 38.902 38.487 -0.852 0.000 1.149 151 N HN 0.471 nan 8.380 nan 0.000 0.492 152 I N 2.408 122.944 120.570 -0.057 0.000 2.421 152 I HA 0.100 4.271 4.170 0.002 0.000 0.291 152 I C 1.065 177.123 176.117 -0.098 0.000 1.089 152 I CA 0.190 61.475 61.300 -0.025 0.000 1.354 152 I CB -0.373 37.643 38.000 0.026 0.000 1.413 152 I HN 0.526 nan 8.210 nan 0.000 0.513 153 S N 4.611 120.236 115.700 -0.124 0.000 2.561 153 S HA 0.702 5.173 4.470 0.002 0.000 0.282 153 S C -0.024 174.536 174.600 -0.066 0.000 1.123 153 S CA -0.282 57.864 58.200 -0.091 0.000 1.011 153 S CB 1.459 64.626 63.200 -0.055 0.000 1.244 153 S HN 0.720 nan 8.310 nan 0.000 0.503 154 S N -1.017 114.714 115.700 0.052 0.000 2.587 154 S HA 0.356 4.827 4.470 0.002 0.000 0.269 154 S C 0.023 174.764 174.600 0.235 0.000 1.154 154 S CA -0.483 57.785 58.200 0.113 0.000 0.824 154 S CB 0.803 64.092 63.200 0.148 0.000 1.118 154 S HN 0.649 nan 8.310 nan 0.000 0.462 155 L N 2.456 123.831 121.223 0.253 0.000 2.187 155 L HA 0.047 4.388 4.340 0.002 0.000 0.213 155 L C 2.127 179.172 176.870 0.293 0.000 1.100 155 L CA 2.206 57.212 54.840 0.278 0.000 0.765 155 L CB -0.783 41.458 42.059 0.303 0.000 0.904 155 L HN 0.817 nan 8.230 nan 0.000 0.437 156 C N -0.631 118.888 119.300 0.365 0.000 2.472 156 C HA 0.068 4.529 4.460 0.002 0.000 0.278 156 C C 2.872 177.963 174.990 0.168 0.000 1.447 156 C CA 0.372 59.630 59.018 0.400 0.000 1.773 156 C CB -1.862 26.220 27.740 0.570 0.000 1.793 156 C HN 0.702 nan 8.230 nan 0.000 0.544 157 A N 0.283 123.153 122.820 0.083 0.000 2.015 157 A HA 0.018 4.339 4.320 0.002 0.000 0.219 157 A C 1.936 179.492 177.584 -0.046 0.000 1.163 157 A CA 1.343 53.384 52.037 0.007 0.000 0.646 157 A CB -0.242 18.771 19.000 0.021 0.000 0.806 157 A HN 0.644 nan 8.150 nan 0.000 0.448 158 L N -2.527 118.655 121.223 -0.068 0.000 2.609 158 L HA 0.234 4.575 4.340 0.002 0.000 0.230 158 L C 0.700 177.518 176.870 -0.087 0.000 1.064 158 L CA 0.019 54.790 54.840 -0.114 0.000 0.873 158 L CB 0.283 42.227 42.059 -0.192 0.000 1.139 158 L HN 0.254 nan 8.230 nan 0.000 0.490 159 Q N 1.370 121.130 119.800 -0.067 0.000 2.325 159 Q HA 0.398 4.739 4.340 0.002 0.000 0.270 159 Q C -2.607 173.188 176.000 -0.342 0.000 1.020 159 Q CA -2.262 53.406 55.803 -0.225 0.000 0.785 159 Q CB 2.200 30.786 28.738 -0.253 0.000 1.259 159 Q HN -0.178 nan 8.270 nan 0.000 0.452 160 P HA 0.243 nan 4.420 nan 0.000 0.275 160 P C -1.125 175.774 177.300 -0.669 0.000 1.228 160 P CA 0.044 62.964 63.100 -0.299 0.000 0.786 160 P CB 0.564 32.153 31.700 -0.185 0.000 0.927 161 F N 0.306 120.238 119.950 -0.029 0.000 2.569 161 F HA 0.330 4.858 4.527 0.002 0.000 0.312 161 F C 0.875 176.568 175.800 -0.178 0.000 1.109 161 F CA -1.131 56.741 58.000 -0.214 0.000 0.919 161 F CB 2.025 40.702 39.000 -0.538 0.000 1.211 161 F HN 0.029 nan 8.300 nan 0.000 0.446 162 K N 1.449 121.840 120.400 -0.015 0.000 2.504 162 K HA 0.218 4.539 4.320 0.002 0.000 0.278 162 K C 0.989 177.607 176.600 0.030 0.000 1.025 162 K CA 1.269 57.555 56.287 -0.002 0.000 1.093 162 K CB -0.026 32.459 32.500 -0.024 0.000 0.873 162 K HN 1.010 nan 8.250 nan 0.000 0.483 163 G N 2.851 111.751 108.800 0.166 0.000 2.179 163 G HA2 -0.201 3.760 3.960 0.002 0.000 0.260 163 G HA3 -0.201 3.760 3.960 0.002 0.000 0.260 163 G C -0.304 174.891 174.900 0.492 0.000 0.977 163 G CA -0.102 45.164 45.100 0.276 0.000 0.641 163 G HN 0.674 nan 8.290 nan 0.000 0.533 164 W N 0.832 122.210 121.300 0.129 0.000 2.616 164 W HA 0.762 5.423 4.660 0.001 0.000 0.419 164 W C 1.576 178.196 176.519 0.168 0.000 0.835 164 W CA -0.733 56.697 57.345 0.141 0.000 2.483 164 W CB -0.572 29.018 29.460 0.217 0.000 1.289 164 W HN 0.409 nan 8.180 nan 0.000 0.755 165 A N 0.194 123.207 122.820 0.322 0.000 1.865 165 A HA -0.201 4.120 4.320 0.002 0.000 0.217 165 A C 2.005 179.702 177.584 0.189 0.000 1.191 165 A CA 1.541 53.745 52.037 0.278 0.000 0.623 165 A CB -0.560 18.628 19.000 0.313 0.000 0.826 165 A HN 0.294 nan 8.150 nan 0.000 0.444 166 L N -2.423 118.787 121.223 -0.023 0.000 2.046 166 L HA -0.191 4.150 4.340 0.002 0.000 0.208 166 L C 2.629 179.480 176.870 -0.031 0.000 1.077 166 L CA 1.836 56.514 54.840 -0.271 0.000 0.747 166 L CB -0.668 40.796 42.059 -0.992 0.000 0.896 166 L HN 0.577 nan 8.230 nan 0.000 0.432 167 Y N 0.183 120.432 120.300 -0.085 0.000 2.114 167 Y HA -0.309 4.242 4.550 0.002 0.000 0.284 167 Y C 2.742 178.782 175.900 0.232 0.000 1.143 167 Y CA 1.602 59.775 58.100 0.122 0.000 1.135 167 Y CB -0.570 37.884 38.460 -0.009 0.000 0.980 167 Y HN 0.157 nan 8.280 nan 0.000 0.499 168 C N 0.060 119.556 119.300 0.326 0.000 2.432 168 C HA -0.159 4.302 4.460 0.002 0.000 0.277 168 C C 3.053 178.137 174.990 0.156 0.000 1.249 168 C CA 1.191 60.350 59.018 0.235 0.000 1.725 168 C CB -1.784 26.140 27.740 0.308 0.000 2.028 168 C HN 0.723 nan 8.230 nan 0.000 0.477 169 A N 0.807 123.764 122.820 0.229 0.000 1.902 169 A HA 0.043 4.364 4.320 0.002 0.000 0.217 169 A C 2.417 180.137 177.584 0.226 0.000 1.181 169 A CA 2.160 54.337 52.037 0.233 0.000 0.623 169 A CB -1.303 17.914 19.000 0.362 0.000 0.818 169 A HN 0.555 nan 8.150 nan 0.000 0.443 170 G N -0.353 108.676 108.800 0.382 0.000 2.418 170 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 170 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 170 G C 1.622 176.566 174.900 0.073 0.000 1.158 170 G CA 1.108 46.414 45.100 0.343 0.000 0.771 170 G HN 0.388 nan 8.290 nan 0.000 0.545 171 K N 0.918 121.290 120.400 -0.047 0.000 2.097 171 K HA 0.109 4.430 4.320 0.002 0.000 0.205 171 K C 2.847 179.425 176.600 -0.037 0.000 1.050 171 K CA 1.110 57.328 56.287 -0.114 0.000 0.938 171 K CB -0.728 31.636 32.500 -0.226 0.000 0.718 171 K HN 0.270 nan 8.250 nan 0.000 0.442 172 A N 1.325 124.144 122.820 -0.002 0.000 1.930 172 A HA -0.048 4.273 4.320 0.002 0.000 0.217 172 A C 2.394 179.977 177.584 -0.002 0.000 1.175 172 A CA 1.928 53.966 52.037 0.001 0.000 0.627 172 A CB -0.528 18.479 19.000 0.012 0.000 0.815 172 A HN 0.276 nan 8.150 nan 0.000 0.443 173 A N -0.083 122.734 122.820 -0.006 0.000 1.873 173 A HA -0.145 4.176 4.320 0.002 0.000 0.215 173 A C 2.222 179.799 177.584 -0.011 0.000 1.186 173 A CA 1.566 53.590 52.037 -0.023 0.000 0.616 173 A CB -0.461 18.503 19.000 -0.060 0.000 0.823 173 A HN 0.528 nan 8.150 nan 0.000 0.442 174 R N -0.353 120.128 120.500 -0.033 0.000 2.083 174 R HA -0.159 4.182 4.340 0.002 0.000 0.237 174 R C 1.805 178.062 176.300 -0.072 0.000 1.137 174 R CA 1.745 57.790 56.100 -0.091 0.000 0.951 174 R CB -0.472 29.728 30.300 -0.166 0.000 0.851 174 R HN 0.483 nan 8.270 nan 0.000 0.434 175 D N -0.062 120.324 120.400 -0.023 0.000 2.123 175 D HA -0.177 4.464 4.640 0.002 0.000 0.196 175 D C 1.695 178.057 176.300 0.104 0.000 0.992 175 D CA 1.184 55.215 54.000 0.053 0.000 0.833 175 D CB -0.038 40.806 40.800 0.074 0.000 0.954 175 D HN 0.025 nan 8.370 nan 0.000 0.455 176 M N -0.184 119.457 119.600 0.069 0.000 2.132 176 M HA -0.010 4.471 4.480 0.002 0.000 0.263 176 M C 1.712 178.079 176.300 0.111 0.000 1.065 176 M CA 1.218 56.563 55.300 0.074 0.000 1.122 176 M CB -0.396 32.225 32.600 0.034 0.000 1.365 176 M HN 0.009 nan 8.290 nan 0.000 0.411 177 L N -1.057 120.244 121.223 0.130 0.000 2.013 177 L HA -0.257 4.084 4.340 0.002 0.000 0.212 177 L C 2.234 179.286 176.870 0.303 0.000 1.073 177 L CA 1.384 56.340 54.840 0.193 0.000 0.753 177 L CB -0.816 41.375 42.059 0.219 0.000 0.890 177 L HN 0.223 nan 8.230 nan 0.000 0.432 178 F N 0.044 120.014 119.950 0.033 0.000 2.234 178 F HA -0.177 4.351 4.527 0.001 0.000 0.299 178 F C 2.699 178.528 175.800 0.050 0.000 1.087 178 F CA 1.006 59.032 58.000 0.043 0.000 1.340 178 F CB -0.651 38.378 39.000 0.048 0.000 1.031 178 F HN 0.127 nan 8.300 nan 0.000 0.500 179 Q N -0.479 119.448 119.800 0.213 0.000 2.084 179 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 179 Q C 2.384 178.430 176.000 0.077 0.000 0.978 179 Q CA 1.687 57.566 55.803 0.127 0.000 0.844 179 Q CB -0.388 28.414 28.738 0.106 0.000 0.898 179 Q HN 0.239 nan 8.270 nan 0.000 0.426 180 V N 1.017 120.975 119.914 0.073 0.000 2.295 180 V HA -0.261 3.860 4.120 0.002 0.000 0.246 180 V C 2.200 178.302 176.094 0.013 0.000 1.049 180 V CA 1.552 63.877 62.300 0.041 0.000 1.024 180 V CB -0.598 31.250 31.823 0.041 0.000 0.648 180 V HN 0.340 nan 8.190 nan 0.000 0.447 181 L N 1.172 122.389 121.223 -0.010 0.000 2.043 181 L HA -0.155 4.186 4.340 0.002 0.000 0.212 181 L C 2.441 179.272 176.870 -0.065 0.000 1.075 181 L CA 2.476 57.270 54.840 -0.076 0.000 0.752 181 L CB -1.013 40.916 42.059 -0.217 0.000 0.891 181 L HN 0.231 nan 8.230 nan 0.000 0.432 182 A N -0.692 122.105 122.820 -0.038 0.000 1.940 182 A HA -0.184 4.137 4.320 0.002 0.000 0.219 182 A C 2.306 179.892 177.584 0.003 0.000 1.176 182 A CA 2.070 54.103 52.037 -0.005 0.000 0.631 182 A CB -0.837 18.189 19.000 0.043 0.000 0.814 182 A HN 0.537 nan 8.150 nan 0.000 0.446 183 L N -1.214 120.014 121.223 0.008 0.000 2.109 183 L HA -0.124 4.217 4.340 0.002 0.000 0.207 183 L C 2.605 179.475 176.870 -0.001 0.000 1.086 183 L CA 1.332 56.177 54.840 0.008 0.000 0.760 183 L CB -0.447 41.620 42.059 0.014 0.000 0.910 183 L HN 0.484 nan 8.230 nan 0.000 0.437 184 E N -0.291 119.905 120.200 -0.007 0.000 2.107 184 E HA -0.090 4.261 4.350 0.002 0.000 0.191 184 E C 0.216 176.807 176.600 -0.014 0.000 0.982 184 E CA 0.645 57.039 56.400 -0.010 0.000 0.809 184 E CB 0.365 30.058 29.700 -0.012 0.000 0.756 184 E HN 0.278 nan 8.360 nan 0.000 0.459 185 E N 0.269 120.456 120.200 -0.022 0.000 2.916 185 E HA 0.130 4.481 4.350 0.002 0.000 0.217 185 E C -2.135 174.453 176.600 -0.021 0.000 1.100 185 E CA -1.725 54.661 56.400 -0.024 0.000 0.891 185 E CB 1.272 30.951 29.700 -0.036 0.000 1.311 185 E HN 0.086 nan 8.360 nan 0.000 0.421 186 P HA -0.087 nan 4.420 nan 0.000 0.220 186 P C 0.868 178.158 177.300 -0.017 0.000 1.148 186 P CA 0.802 63.894 63.100 -0.013 0.000 0.803 186 P CB 0.447 32.141 31.700 -0.011 0.000 0.782 187 N N -0.914 117.776 118.700 -0.016 0.000 2.550 187 N HA -0.011 4.730 4.740 0.002 0.000 0.186 187 N C 0.060 175.561 175.510 -0.016 0.000 1.110 187 N CA 0.468 53.508 53.050 -0.015 0.000 0.912 187 N CB -0.202 38.280 38.487 -0.009 0.000 0.968 187 N HN 0.076 nan 8.380 nan 0.000 0.448 188 V N 2.289 122.191 119.914 -0.019 0.000 2.427 188 V HA 0.280 4.401 4.120 0.002 0.000 0.286 188 V C 0.354 176.445 176.094 -0.006 0.000 1.034 188 V CA -0.904 61.384 62.300 -0.019 0.000 0.893 188 V CB 1.809 33.607 31.823 -0.041 0.000 0.982 188 V HN 0.007 nan 8.190 nan 0.000 0.452 189 R N 3.703 124.214 120.500 0.019 0.000 2.216 189 R HA 0.452 4.793 4.340 0.002 0.000 0.332 189 R C -0.899 175.510 176.300 0.182 0.000 1.056 189 R CA -0.275 55.873 56.100 0.079 0.000 0.901 189 R CB 1.158 31.484 30.300 0.043 0.000 1.039 189 R HN 0.467 nan 8.270 nan 0.000 0.456 190 V N 5.146 125.193 119.914 0.221 0.000 2.459 190 V HA 0.382 4.503 4.120 0.002 0.000 0.295 190 V C -0.397 175.876 176.094 0.298 0.000 1.029 190 V CA -0.931 61.472 62.300 0.173 0.000 0.874 190 V CB 1.702 33.539 31.823 0.024 0.000 0.985 190 V HN 0.488 nan 8.190 nan 0.000 0.438 191 L N 5.157 126.500 121.223 0.201 0.000 2.406 191 L HA 0.622 4.963 4.340 0.002 0.000 0.272 191 L C -0.602 176.317 176.870 0.081 0.000 0.980 191 L CA -0.152 54.659 54.840 -0.048 0.000 0.831 191 L CB 1.988 43.732 42.059 -0.525 0.000 1.253 191 L HN 0.533 nan 8.230 nan 0.000 0.406 192 N N 4.531 123.264 118.700 0.055 0.000 2.462 192 N HA 0.190 4.931 4.740 0.002 0.000 0.242 192 N C -1.626 173.822 175.510 -0.103 0.000 1.010 192 N CA -0.105 52.949 53.050 0.007 0.000 0.939 192 N CB 0.989 39.518 38.487 0.070 0.000 1.127 192 N HN 0.549 nan 8.380 nan 0.000 0.509 193 Y N 1.669 121.838 120.300 -0.218 0.000 2.328 193 Y HA 0.524 5.075 4.550 0.002 0.000 0.337 193 Y C -0.760 175.001 175.900 -0.232 0.000 0.966 193 Y CA -1.291 56.667 58.100 -0.236 0.000 1.136 193 Y CB 1.047 39.414 38.460 -0.155 0.000 1.170 193 Y HN 0.517 nan 8.280 nan 0.000 0.470 194 A N 9.133 131.419 122.820 -0.891 0.000 2.280 194 A HA 0.454 4.775 4.320 0.002 0.000 0.320 194 A C -2.208 174.830 177.584 -0.909 0.000 1.366 194 A CA -1.644 49.998 52.037 -0.659 0.000 0.938 194 A CB 0.326 19.140 19.000 -0.310 0.000 1.157 194 A HN 0.670 nan 8.150 nan 0.000 0.536 195 P HA 0.123 nan 4.420 nan 0.000 0.241 195 P C 0.844 177.833 177.300 -0.518 0.000 1.191 195 P CA 1.399 64.061 63.100 -0.730 0.000 0.771 195 P CB 0.037 31.221 31.700 -0.860 0.000 0.929 196 G N 1.128 109.737 108.800 -0.319 0.000 2.756 196 G HA2 -0.116 3.845 3.960 0.002 0.000 0.678 196 G HA3 -0.116 3.845 3.960 0.002 0.000 0.678 196 G C -2.948 171.871 174.900 -0.134 0.000 1.349 196 G CA -0.737 44.267 45.100 -0.160 0.000 0.847 196 G HN 0.055 nan 8.290 nan 0.000 0.548 197 P HA 0.429 nan 4.420 nan 0.000 0.275 197 P C -0.019 177.235 177.300 -0.075 0.000 1.276 197 P CA 0.060 63.150 63.100 -0.016 0.000 0.782 197 P CB 0.365 32.095 31.700 0.050 0.000 0.851 198 L N 2.701 123.868 121.223 -0.094 0.000 2.334 198 L HA 0.356 4.697 4.340 0.002 0.000 0.275 198 L C 0.974 177.817 176.870 -0.046 0.000 1.036 198 L CA -0.744 54.044 54.840 -0.086 0.000 0.807 198 L CB 0.906 42.914 42.059 -0.085 0.000 1.231 198 L HN 0.192 nan 8.230 nan 0.000 0.438 199 D N 2.049 122.431 120.400 -0.031 0.000 2.600 199 D HA 0.100 4.741 4.640 0.002 0.000 0.226 199 D C -0.048 176.244 176.300 -0.013 0.000 1.119 199 D CA 0.076 54.064 54.000 -0.020 0.000 1.051 199 D CB 0.042 40.834 40.800 -0.015 0.000 1.106 199 D HN 0.654 nan 8.370 nan 0.000 0.491 200 T N -1.778 112.764 114.554 -0.020 0.000 2.858 200 T HA 0.276 4.627 4.350 0.002 0.000 0.285 200 T C 1.034 175.715 174.700 -0.031 0.000 1.052 200 T CA -0.791 61.300 62.100 -0.015 0.000 1.009 200 T CB 1.294 70.161 68.868 -0.002 0.000 1.241 200 T HN -0.171 nan 8.240 nan 0.000 0.542 201 D N -0.077 120.306 120.400 -0.030 0.000 2.182 201 D HA -0.107 4.534 4.640 0.002 0.000 0.201 201 D C 1.743 178.002 176.300 -0.068 0.000 0.986 201 D CA 1.157 55.132 54.000 -0.042 0.000 0.847 201 D CB -0.148 40.632 40.800 -0.034 0.000 0.942 201 D HN 0.551 nan 8.370 nan 0.000 0.467 202 M N 0.268 119.820 119.600 -0.081 0.000 2.132 202 M HA -0.223 4.258 4.480 0.002 0.000 0.263 202 M C 2.173 178.370 176.300 -0.171 0.000 1.065 202 M CA 1.369 56.585 55.300 -0.140 0.000 1.122 202 M CB 0.123 32.635 32.600 -0.147 0.000 1.365 202 M HN -0.186 nan 8.290 nan 0.000 0.411 203 Q N 0.573 120.300 119.800 -0.121 0.000 2.084 203 Q HA -0.263 4.078 4.340 0.002 0.000 0.202 203 Q C 1.891 177.847 176.000 -0.073 0.000 0.978 203 Q CA 2.332 58.076 55.803 -0.098 0.000 0.844 203 Q CB -0.416 28.287 28.738 -0.059 0.000 0.898 203 Q HN 0.681 nan 8.270 nan 0.000 0.426 204 Q N -0.801 118.962 119.800 -0.062 0.000 2.050 204 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 204 Q C 1.964 177.930 176.000 -0.056 0.000 0.980 204 Q CA 1.518 57.293 55.803 -0.046 0.000 0.840 204 Q CB -0.250 28.465 28.738 -0.039 0.000 0.898 204 Q HN 0.463 nan 8.270 nan 0.000 0.424 205 L N 0.751 121.923 121.223 -0.085 0.000 1.990 205 L HA -0.189 4.152 4.340 0.002 0.000 0.213 205 L C 2.315 179.122 176.870 -0.105 0.000 1.072 205 L CA 2.401 57.181 54.840 -0.100 0.000 0.755 205 L CB -1.003 40.974 42.059 -0.136 0.000 0.889 205 L HN 0.305 nan 8.230 nan 0.000 0.432 206 A N -0.635 122.092 122.820 -0.155 0.000 1.883 206 A HA -0.300 4.021 4.320 0.002 0.000 0.217 206 A C 2.540 180.154 177.584 0.050 0.000 1.186 206 A CA 2.074 54.054 52.037 -0.095 0.000 0.624 206 A CB -0.730 18.166 19.000 -0.173 0.000 0.822 206 A HN 0.520 nan 8.150 nan 0.000 0.444 207 R N -0.399 120.111 120.500 0.017 0.000 2.120 207 R HA -0.126 4.215 4.340 0.002 0.000 0.234 207 R C 1.684 177.995 176.300 0.018 0.000 1.123 207 R CA 1.788 57.904 56.100 0.026 0.000 0.975 207 R CB -0.133 30.170 30.300 0.005 0.000 0.866 207 R HN 0.693 nan 8.270 nan 0.000 0.446 208 E N -1.625 118.577 120.200 0.003 0.000 2.340 208 E HA -0.013 4.338 4.350 0.002 0.000 0.198 208 E C 1.119 177.722 176.600 0.004 0.000 0.961 208 E CA 1.156 57.556 56.400 -0.001 0.000 0.905 208 E CB 0.917 30.610 29.700 -0.012 0.000 0.884 208 E HN 0.429 nan 8.360 nan 0.000 0.491 209 T N -2.387 112.170 114.554 0.006 0.000 3.003 209 T HA 0.188 4.539 4.350 0.002 0.000 0.261 209 T C 0.843 175.568 174.700 0.041 0.000 1.003 209 T CA -0.413 61.691 62.100 0.007 0.000 0.917 209 T CB 0.410 69.265 68.868 -0.022 0.000 1.084 209 T HN -0.214 nan 8.240 nan 0.000 0.522 210 S N 1.998 117.753 115.700 0.092 0.000 2.552 210 S HA 0.167 4.638 4.470 0.002 0.000 0.289 210 S C 1.680 176.344 174.600 0.107 0.000 1.304 210 S CA -0.390 57.916 58.200 0.175 0.000 1.063 210 S CB 1.094 64.461 63.200 0.278 0.000 0.848 210 S HN 0.289 nan 8.310 nan 0.000 0.499 211 V N 1.731 121.711 119.914 0.110 0.000 2.295 211 V HA -0.137 3.984 4.120 0.002 0.000 0.246 211 V C 1.105 177.227 176.094 0.047 0.000 1.049 211 V CA 1.522 63.863 62.300 0.068 0.000 1.024 211 V CB -0.622 31.244 31.823 0.072 0.000 0.648 211 V HN 0.819 nan 8.190 nan 0.000 0.447 212 D N 1.176 121.601 120.400 0.042 0.000 2.346 212 D HA 0.095 4.736 4.640 0.002 0.000 0.260 212 D C -1.658 174.644 176.300 0.003 0.000 1.252 212 D CA -2.004 52.002 54.000 0.009 0.000 0.895 212 D CB 1.481 42.267 40.800 -0.023 0.000 1.097 212 D HN 0.135 nan 8.370 nan 0.000 0.489 213 P HA -0.035 nan 4.420 nan 0.000 0.226 213 P C 0.531 177.826 177.300 -0.009 0.000 1.153 213 P CA 0.505 63.605 63.100 0.000 0.000 0.777 213 P CB 0.387 32.088 31.700 0.001 0.000 0.794 214 D N -1.265 119.125 120.400 -0.018 0.000 2.183 214 D HA -0.077 4.564 4.640 0.002 0.000 0.203 214 D C 1.757 178.032 176.300 -0.043 0.000 0.969 214 D CA 0.981 54.966 54.000 -0.026 0.000 0.842 214 D CB -0.373 40.412 40.800 -0.026 0.000 0.957 214 D HN 0.096 nan 8.370 nan 0.000 0.484 215 M N 0.784 120.348 119.600 -0.060 0.000 2.099 215 M HA -0.069 4.412 4.480 0.002 0.000 0.262 215 M C 1.968 178.241 176.300 -0.046 0.000 1.067 215 M CA 1.414 56.653 55.300 -0.102 0.000 1.124 215 M CB 0.049 32.545 32.600 -0.172 0.000 1.353 215 M HN -0.226 nan 8.290 nan 0.000 0.410 216 R N 0.250 120.745 120.500 -0.008 0.000 2.083 216 R HA -0.175 4.166 4.340 0.002 0.000 0.237 216 R C 2.483 178.782 176.300 -0.002 0.000 1.137 216 R CA 2.259 58.366 56.100 0.010 0.000 0.951 216 R CB -0.885 29.425 30.300 0.017 0.000 0.851 216 R HN 0.523 nan 8.270 nan 0.000 0.434 217 K N 0.575 120.969 120.400 -0.010 0.000 2.057 217 K HA -0.058 4.263 4.320 0.002 0.000 0.207 217 K C 2.209 178.800 176.600 -0.016 0.000 1.049 217 K CA 1.606 57.886 56.287 -0.011 0.000 0.931 217 K CB -1.539 30.955 32.500 -0.011 0.000 0.714 217 K HN 0.471 nan 8.250 nan 0.000 0.440 218 G N 0.923 109.707 108.800 -0.027 0.000 2.446 218 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 218 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 218 G C 1.785 176.668 174.900 -0.029 0.000 1.168 218 G CA 1.072 46.151 45.100 -0.035 0.000 0.771 218 G HN 0.422 nan 8.290 nan 0.000 0.551 219 L N 0.108 121.316 121.223 -0.025 0.000 2.141 219 L HA -0.024 4.317 4.340 0.002 0.000 0.209 219 L C 3.599 180.467 176.870 -0.002 0.000 1.094 219 L CA 1.425 56.260 54.840 -0.008 0.000 0.763 219 L CB -0.790 41.279 42.059 0.017 0.000 0.908 219 L HN 0.448 nan 8.230 nan 0.000 0.437 220 Q N 0.462 120.260 119.800 -0.002 0.000 2.119 220 Q HA -0.200 4.141 4.340 0.002 0.000 0.201 220 Q C 2.238 178.237 176.000 -0.002 0.000 0.972 220 Q CA 1.888 57.691 55.803 -0.002 0.000 0.847 220 Q CB -1.246 27.491 28.738 -0.002 0.000 0.903 220 Q HN 0.659 nan 8.270 nan 0.000 0.433 221 E N 0.775 120.973 120.200 -0.004 0.000 2.077 221 E HA -0.043 4.308 4.350 0.002 0.000 0.193 221 E C 2.103 178.704 176.600 0.001 0.000 0.989 221 E CA 1.174 57.572 56.400 -0.003 0.000 0.800 221 E CB -0.636 29.060 29.700 -0.007 0.000 0.746 221 E HN 0.686 nan 8.360 nan 0.000 0.452 222 L N -0.346 120.877 121.223 0.000 0.000 1.989 222 L HA -0.238 4.103 4.340 0.002 0.000 0.211 222 L C 2.974 179.851 176.870 0.011 0.000 1.071 222 L CA 2.268 57.113 54.840 0.008 0.000 0.749 222 L CB -0.260 41.804 42.059 0.008 0.000 0.890 222 L HN 0.343 nan 8.230 nan 0.000 0.431 223 K N -0.201 120.202 120.400 0.006 0.000 2.032 223 K HA -0.215 4.106 4.320 0.002 0.000 0.209 223 K C 2.031 178.635 176.600 0.006 0.000 1.048 223 K CA 1.563 57.853 56.287 0.005 0.000 0.927 223 K CB -0.096 32.404 32.500 0.000 0.000 0.712 223 K HN 0.318 nan 8.250 nan 0.000 0.441 224 A N 1.015 123.838 122.820 0.005 0.000 1.933 224 A HA -0.123 4.198 4.320 0.002 0.000 0.218 224 A C 2.073 179.661 177.584 0.008 0.000 1.175 224 A CA 1.554 53.594 52.037 0.005 0.000 0.628 224 A CB -0.276 18.726 19.000 0.003 0.000 0.814 224 A HN 0.174 nan 8.150 nan 0.000 0.444 225 K N -1.551 118.855 120.400 0.010 0.000 2.486 225 K HA 0.253 4.574 4.320 0.002 0.000 0.194 225 K C 1.313 177.925 176.600 0.020 0.000 1.033 225 K CA 0.700 56.995 56.287 0.014 0.000 1.004 225 K CB -0.755 31.753 32.500 0.014 0.000 0.798 225 K HN 1.629 nan 8.250 nan 0.000 0.495 226 G N 0.223 109.035 108.800 0.020 0.000 2.147 226 G HA2 -0.294 3.667 3.960 0.002 0.000 0.244 226 G HA3 -0.294 3.667 3.960 0.002 0.000 0.244 226 G C 0.672 175.593 174.900 0.036 0.000 1.005 226 G CA 0.578 45.692 45.100 0.024 0.000 0.713 226 G HN 0.392 nan 8.290 nan 0.000 0.515 227 K N -0.548 119.877 120.400 0.042 0.000 2.372 227 K HA 0.458 4.779 4.320 0.002 0.000 0.200 227 K C 1.245 177.889 176.600 0.075 0.000 1.022 227 K CA -0.046 56.282 56.287 0.068 0.000 1.125 227 K CB 0.277 32.817 32.500 0.066 0.000 0.855 227 K HN 0.593 nan 8.250 nan 0.000 0.524 228 L N 1.373 122.621 121.223 0.040 0.000 2.426 228 L HA 0.184 4.525 4.340 0.002 0.000 0.271 228 L C 0.353 177.221 176.870 -0.004 0.000 1.169 228 L CA -0.427 54.425 54.840 0.019 0.000 0.836 228 L CB 0.812 42.871 42.059 -0.000 0.000 1.112 228 L HN -0.020 nan 8.230 nan 0.000 0.465 229 V N 1.643 121.519 119.914 -0.063 0.000 2.488 229 V HA -0.075 4.046 4.120 0.002 0.000 0.277 229 V C 0.423 176.429 176.094 -0.147 0.000 1.046 229 V CA -0.297 61.897 62.300 -0.177 0.000 0.986 229 V CB 1.283 32.806 31.823 -0.499 0.000 0.989 229 V HN 0.801 nan 8.190 nan 0.000 0.475 230 D N 3.526 123.868 120.400 -0.097 0.000 2.487 230 D HA -0.033 4.608 4.640 0.002 0.000 0.243 230 D C 1.215 177.484 176.300 -0.052 0.000 1.154 230 D CA 0.006 53.976 54.000 -0.051 0.000 0.876 230 D CB 1.239 42.028 40.800 -0.019 0.000 1.161 230 D HN 0.817 nan 8.370 nan 0.000 0.478 231 C N 3.627 122.929 119.300 0.003 0.000 2.401 231 C HA -0.100 4.361 4.460 0.002 0.000 0.276 231 C C 2.659 177.691 174.990 0.068 0.000 1.233 231 C CA 0.998 60.072 59.018 0.094 0.000 1.753 231 C CB -0.893 26.904 27.740 0.095 0.000 2.029 231 C HN 0.851 nan 8.230 nan 0.000 0.478 232 K N 0.388 120.793 120.400 0.010 0.000 2.032 232 K HA -0.158 4.163 4.320 0.002 0.000 0.209 232 K C 1.839 178.459 176.600 0.034 0.000 1.048 232 K CA 1.695 57.979 56.287 -0.004 0.000 0.927 232 K CB -0.196 32.294 32.500 -0.018 0.000 0.712 232 K HN 0.332 nan 8.250 nan 0.000 0.441 233 V N 0.346 120.285 119.914 0.041 0.000 2.295 233 V HA -0.247 3.874 4.120 0.002 0.000 0.246 233 V C 2.363 178.560 176.094 0.172 0.000 1.049 233 V CA 2.140 64.500 62.300 0.100 0.000 1.024 233 V CB -0.488 31.397 31.823 0.104 0.000 0.648 233 V HN 0.428 nan 8.190 nan 0.000 0.447 234 S N -0.445 115.281 115.700 0.043 0.000 2.368 234 S HA -0.159 4.312 4.470 0.002 0.000 0.224 234 S C 2.161 176.991 174.600 0.383 0.000 1.029 234 S CA 1.503 59.773 58.200 0.117 0.000 0.988 234 S CB -0.355 62.768 63.200 -0.129 0.000 0.838 234 S HN 0.614 nan 8.310 nan 0.000 0.462 235 A N 0.828 123.843 122.820 0.324 0.000 1.908 235 A HA -0.168 4.153 4.320 0.002 0.000 0.218 235 A C 2.114 179.728 177.584 0.051 0.000 1.181 235 A CA 1.741 53.838 52.037 0.100 0.000 0.627 235 A CB -0.775 18.113 19.000 -0.187 0.000 0.818 235 A HN 0.696 nan 8.150 nan 0.000 0.445 236 Q N -0.990 118.854 119.800 0.073 0.000 2.124 236 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 236 Q C 2.173 178.215 176.000 0.071 0.000 0.977 236 Q CA 1.689 57.528 55.803 0.059 0.000 0.850 236 Q CB -0.145 28.634 28.738 0.069 0.000 0.901 236 Q HN 0.574 nan 8.270 nan 0.000 0.429 237 K N 1.044 121.531 120.400 0.145 0.000 2.026 237 K HA -0.183 4.138 4.320 0.002 0.000 0.208 237 K C 1.822 178.391 176.600 -0.051 0.000 1.048 237 K CA 0.924 57.288 56.287 0.129 0.000 0.929 237 K CB -0.512 32.197 32.500 0.348 0.000 0.713 237 K HN 0.128 nan 8.250 nan 0.000 0.439 238 L N 0.739 121.835 121.223 -0.212 0.000 2.012 238 L HA -0.118 4.223 4.340 0.002 0.000 0.210 238 L C 1.921 178.654 176.870 -0.228 0.000 1.073 238 L CA 1.747 56.271 54.840 -0.527 0.000 0.748 238 L CB -0.593 41.131 42.059 -0.558 0.000 0.891 238 L HN 0.291 nan 8.230 nan 0.000 0.431 239 L N -0.536 120.623 121.223 -0.106 0.000 2.046 239 L HA -0.211 4.130 4.340 0.002 0.000 0.208 239 L C 2.752 179.615 176.870 -0.013 0.000 1.077 239 L CA 1.614 56.426 54.840 -0.047 0.000 0.747 239 L CB -0.970 41.076 42.059 -0.022 0.000 0.896 239 L HN 0.572 nan 8.230 nan 0.000 0.432 240 S N 0.007 115.705 115.700 -0.002 0.000 2.402 240 S HA -0.132 4.339 4.470 0.002 0.000 0.229 240 S C 1.983 176.597 174.600 0.023 0.000 1.021 240 S CA 0.761 58.972 58.200 0.019 0.000 0.974 240 S CB -0.561 62.657 63.200 0.030 0.000 0.800 240 S HN 0.353 nan 8.310 nan 0.000 0.484 241 L N 0.623 121.848 121.223 0.003 0.000 2.046 241 L HA -0.053 4.288 4.340 0.002 0.000 0.208 241 L C 2.664 179.635 176.870 0.169 0.000 1.077 241 L CA 1.328 56.203 54.840 0.059 0.000 0.747 241 L CB -0.587 41.434 42.059 -0.065 0.000 0.896 241 L HN 0.337 nan 8.230 nan 0.000 0.432 242 L N -0.592 120.686 121.223 0.092 0.000 2.056 242 L HA -0.205 4.136 4.340 0.002 0.000 0.207 242 L C 2.696 179.630 176.870 0.107 0.000 1.078 242 L CA 1.329 56.261 54.840 0.154 0.000 0.749 242 L CB -0.583 41.514 42.059 0.063 0.000 0.901 242 L HN 0.366 nan 8.230 nan 0.000 0.433 243 E N 1.013 121.246 120.200 0.055 0.000 2.047 243 E HA -0.248 4.103 4.350 0.002 0.000 0.191 243 E C 2.071 178.664 176.600 -0.011 0.000 0.987 243 E CA 1.312 57.723 56.400 0.019 0.000 0.799 243 E CB 0.093 29.802 29.700 0.015 0.000 0.752 243 E HN 0.415 nan 8.360 nan 0.000 0.449 244 K N 0.223 120.625 120.400 0.003 0.000 2.148 244 K HA -0.132 4.189 4.320 0.002 0.000 0.204 244 K C 0.450 177.037 176.600 -0.022 0.000 1.050 244 K CA 0.878 57.155 56.287 -0.017 0.000 0.942 244 K CB -0.062 32.442 32.500 0.006 0.000 0.724 244 K HN 0.103 nan 8.250 nan 0.000 0.446 245 D N 0.757 121.163 120.400 0.011 0.000 2.686 245 D HA -0.180 4.461 4.640 0.002 0.000 0.235 245 D C -0.049 176.095 176.300 -0.260 0.000 1.160 245 D CA 0.821 54.738 54.000 -0.139 0.000 0.645 245 D CB -0.841 39.886 40.800 -0.123 0.000 1.039 245 D HN 0.410 nan 8.370 nan 0.000 0.423 246 E N -0.989 119.116 120.200 -0.159 0.000 2.490 246 E HA 0.076 4.427 4.350 0.002 0.000 0.209 246 E C 0.766 177.304 176.600 -0.104 0.000 0.971 246 E CA -0.344 55.981 56.400 -0.124 0.000 0.988 246 E CB 0.190 29.876 29.700 -0.023 0.000 1.029 246 E HN 0.534 nan 8.360 nan 0.000 0.496 247 F N 1.590 121.548 119.950 0.013 0.000 2.595 247 F HA 0.296 4.824 4.527 0.002 0.000 0.359 247 F C 0.489 176.306 175.800 0.029 0.000 1.147 247 F CA -0.915 57.101 58.000 0.027 0.000 1.341 247 F CB 0.008 39.032 39.000 0.039 0.000 1.104 247 F HN -0.340 nan 8.300 nan 0.000 0.603 248 K N 2.684 123.209 120.400 0.208 0.000 2.416 248 K HA 0.298 4.619 4.320 0.002 0.000 0.283 248 K C 0.293 177.042 176.600 0.248 0.000 1.037 248 K CA 0.110 56.476 56.287 0.132 0.000 0.995 248 K CB 0.014 32.584 32.500 0.116 0.000 0.938 248 K HN 0.941 nan 8.250 nan 0.000 0.475 249 S N 1.575 117.357 115.700 0.138 0.000 2.544 249 S HA 0.419 4.890 4.470 0.002 0.000 0.290 249 S C 1.605 176.316 174.600 0.185 0.000 1.276 249 S CA 1.422 59.739 58.200 0.196 0.000 1.075 249 S CB -0.616 62.630 63.200 0.076 0.000 0.849 249 S HN 2.057 nan 8.310 nan 0.000 0.494 250 G N 2.995 111.930 108.800 0.225 0.000 2.213 250 G HA2 -0.143 3.818 3.960 0.002 0.000 0.236 250 G HA3 -0.143 3.818 3.960 0.002 0.000 0.236 250 G C 0.313 175.325 174.900 0.186 0.000 0.991 250 G CA 0.028 45.237 45.100 0.181 0.000 0.629 250 G HN 1.417 nan 8.290 nan 0.000 0.517 251 A N -0.038 122.902 122.820 0.201 0.000 2.466 251 A HA 0.539 4.860 4.320 0.002 0.000 0.238 251 A C 0.167 177.850 177.584 0.166 0.000 1.074 251 A CA 0.754 52.900 52.037 0.182 0.000 0.774 251 A CB 0.131 19.246 19.000 0.192 0.000 1.015 251 A HN 1.258 nan 8.150 nan 0.000 0.498 252 H N 1.160 120.277 119.070 0.078 0.000 2.761 252 H HA 0.490 5.047 4.556 0.002 0.000 0.284 252 H C -0.914 174.448 175.328 0.056 0.000 1.105 252 H CA -0.112 55.969 56.048 0.055 0.000 1.352 252 H CB 0.350 30.137 29.762 0.042 0.000 1.423 252 H HN 0.292 nan 8.280 nan 0.000 0.464 253 V N 5.396 125.209 119.914 -0.168 0.000 2.398 253 V HA 0.154 4.275 4.120 0.002 0.000 0.286 253 V C -0.026 175.964 176.094 -0.173 0.000 1.026 253 V CA -0.737 61.531 62.300 -0.053 0.000 0.868 253 V CB 1.444 33.288 31.823 0.035 0.000 0.982 253 V HN 0.807 nan 8.190 nan 0.000 0.443 254 D N 2.262 122.627 120.400 -0.059 0.000 2.185 254 D HA 0.263 4.904 4.640 0.002 0.000 0.247 254 D C 0.623 176.922 176.300 -0.003 0.000 1.027 254 D CA -0.676 53.278 54.000 -0.076 0.000 0.861 254 D CB 1.408 42.275 40.800 0.112 0.000 1.202 254 D HN 0.336 nan 8.370 nan 0.000 0.453 255 F N 3.122 122.922 119.950 -0.251 0.000 2.147 255 F HA -0.247 4.281 4.527 0.002 0.000 0.301 255 F C 0.771 176.477 175.800 -0.158 0.000 1.084 255 F CA 1.672 59.556 58.000 -0.193 0.000 1.268 255 F CB -0.227 38.531 39.000 -0.403 0.000 1.009 255 F HN 0.521 nan 8.300 nan 0.000 0.486 256 Y N 0.000 120.252 120.300 -0.080 0.000 2.490 256 Y HA 0.066 4.617 4.550 0.002 0.000 0.281 256 Y C 0.663 176.498 175.900 -0.108 0.000 1.174 256 Y CA -0.544 57.471 58.100 -0.141 0.000 1.295 256 Y CB -0.413 38.069 38.460 0.037 0.000 1.062 256 Y HN -0.127 nan 8.280 nan 0.000 0.522 257 D N 1.089 121.521 120.400 0.054 0.000 2.399 257 D HA 0.037 4.678 4.640 0.002 0.000 0.241 257 D C 0.313 176.616 176.300 0.006 0.000 1.133 257 D CA 0.030 54.060 54.000 0.051 0.000 0.890 257 D CB 0.943 41.782 40.800 0.064 0.000 1.201 257 D HN -0.008 nan 8.370 nan 0.000 0.432 258 K N 0.000 120.413 120.400 0.021 0.000 2.780 258 K HA 0.000 4.321 4.320 0.002 0.000 0.191 258 K CA 0.000 56.293 56.287 0.010 0.000 0.838 258 K CB 0.000 32.511 32.500 0.018 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543