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 2b4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHPYFSLAGR IALVTGGSRG IGQMIAQGLL EAGARVFICA RDAEACADTA DATA SEQUENCE TRLSAYGDCQ AIPADLSSEA GARRLAQALG ELSARLDILV NNAGTSWGAA DATA SEQUENCE LESYPVSGWE KVMQLNVTSV FSCIQQLLPL LRRSASAENP ARVINIGSVA DATA SEQUENCE GISAMGEQAY AYGPSKAALH QLSRMLAKEL VGEHINVNVI APGRFPSRMT DATA SEQUENCE RHIANDPQAL EADSASIPMG RWGRPEEMAA LAISLAGTAG AYMTGNVIPI DATA SEQUENCE DGGFHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.387 176.300 0.146 0.000 1.140 1 M CA 0.000 55.377 55.300 0.129 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 H N 6.334 125.472 119.070 0.113 0.000 3.038 2 H HA 0.123 4.679 4.556 -0.000 0.000 0.338 2 H C -1.651 173.676 175.328 -0.002 0.000 1.041 2 H CA 0.510 56.594 56.048 0.059 0.000 1.394 2 H CB 1.008 30.857 29.762 0.145 0.000 1.357 2 H HN 0.522 nan 8.280 nan 0.000 0.600 3 P HA -0.246 nan 4.420 nan 0.000 0.218 3 P C 1.060 178.341 177.300 -0.031 0.000 1.152 3 P CA 1.521 64.509 63.100 -0.187 0.000 0.857 3 P CB -0.106 31.358 31.700 -0.393 0.000 0.787 4 Y N -1.729 118.598 120.300 0.045 0.000 2.274 4 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 4 Y C 2.135 177.625 175.900 -0.684 0.000 1.145 4 Y CA 0.779 58.605 58.100 -0.457 0.000 1.203 4 Y CB -1.229 36.674 38.460 -0.928 0.000 0.984 4 Y HN -0.034 nan 8.280 nan 0.000 0.533 5 F N -2.195 117.914 119.950 0.265 0.000 2.724 5 F HA 0.246 4.773 4.527 -0.000 0.000 0.306 5 F C 1.205 177.065 175.800 0.100 0.000 1.100 5 F CA -0.536 57.553 58.000 0.148 0.000 1.255 5 F CB -0.344 38.728 39.000 0.119 0.000 1.072 5 F HN -0.352 nan 8.300 nan 0.000 0.589 6 S N 1.593 117.411 115.700 0.196 0.000 2.537 6 S HA 0.218 4.688 4.470 -0.000 0.000 0.286 6 S C 0.442 175.093 174.600 0.086 0.000 1.299 6 S CA -0.175 58.098 58.200 0.120 0.000 1.067 6 S CB 0.248 63.488 63.200 0.066 0.000 0.864 6 S HN 0.332 nan 8.310 nan 0.000 0.494 7 L N 4.226 125.494 121.223 0.075 0.000 3.017 7 L HA 0.383 4.723 4.340 -0.000 0.000 0.255 7 L C 0.876 177.769 176.870 0.038 0.000 1.247 7 L CA -0.539 54.333 54.840 0.055 0.000 1.038 7 L CB -0.308 41.785 42.059 0.057 0.000 1.380 7 L HN 0.721 nan 8.230 nan 0.000 0.548 8 A N 0.251 123.091 122.820 0.033 0.000 2.524 8 A HA 0.450 4.769 4.320 -0.000 0.000 0.250 8 A C 1.421 179.015 177.584 0.016 0.000 1.078 8 A CA 0.896 52.946 52.037 0.021 0.000 0.761 8 A CB -0.092 18.917 19.000 0.015 0.000 1.012 8 A HN 0.685 nan 8.150 nan 0.000 0.500 9 G N 2.204 111.013 108.800 0.015 0.000 2.195 9 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 9 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 9 G C 0.417 175.332 174.900 0.025 0.000 0.984 9 G CA 0.201 45.310 45.100 0.016 0.000 0.633 9 G HN 0.821 nan 8.290 nan 0.000 0.525 10 R N 0.093 120.610 120.500 0.028 0.000 2.410 10 R HA 0.608 4.948 4.340 -0.000 0.000 0.288 10 R C -0.000 176.328 176.300 0.048 0.000 1.051 10 R CA -0.416 55.707 56.100 0.037 0.000 1.021 10 R CB 0.981 31.303 30.300 0.038 0.000 1.032 10 R HN 0.319 nan 8.270 nan 0.000 0.481 11 I N 1.906 122.518 120.570 0.070 0.000 2.339 11 I HA 0.341 4.510 4.170 -0.000 0.000 0.290 11 I C 0.098 176.289 176.117 0.125 0.000 0.994 11 I CA -0.416 60.953 61.300 0.116 0.000 1.191 11 I CB 1.787 39.886 38.000 0.165 0.000 1.343 11 I HN 0.541 nan 8.210 nan 0.000 0.458 12 A N 6.672 129.574 122.820 0.137 0.000 2.355 12 A HA 0.892 5.212 4.320 -0.000 0.000 0.324 12 A C -1.306 176.396 177.584 0.198 0.000 1.117 12 A CA -0.547 51.564 52.037 0.122 0.000 0.785 12 A CB 1.664 20.704 19.000 0.067 0.000 1.254 12 A HN 0.611 nan 8.150 nan 0.000 0.453 13 L N 2.270 123.577 121.223 0.139 0.000 2.376 13 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 13 L C -1.371 175.545 176.870 0.077 0.000 0.987 13 L CA -0.279 54.644 54.840 0.139 0.000 0.828 13 L CB 1.980 44.091 42.059 0.087 0.000 1.249 13 L HN 0.382 nan 8.230 nan 0.000 0.409 14 V N 3.777 123.735 119.914 0.074 0.000 2.334 14 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 14 V C 0.445 176.562 176.094 0.039 0.000 1.016 14 V CA -0.296 62.028 62.300 0.040 0.000 0.832 14 V CB 1.408 33.245 31.823 0.025 0.000 0.999 14 V HN 0.882 nan 8.190 nan 0.000 0.439 15 T N 1.227 115.797 114.554 0.027 0.000 2.913 15 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 15 T C 1.135 175.847 174.700 0.020 0.000 1.029 15 T CA 0.429 62.543 62.100 0.024 0.000 1.104 15 T CB 1.307 70.185 68.868 0.018 0.000 0.964 15 T HN 1.866 nan 8.240 nan 0.000 0.532 16 G N 1.331 110.144 108.800 0.022 0.000 2.305 16 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.287 16 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.287 16 G C 0.777 175.685 174.900 0.015 0.000 1.036 16 G CA 0.142 45.254 45.100 0.020 0.000 0.887 16 G HN 1.490 nan 8.290 nan 0.000 0.505 17 G N -0.378 108.434 108.800 0.021 0.000 3.141 17 G HA2 0.329 4.289 3.960 -0.000 0.000 0.218 17 G HA3 0.329 4.289 3.960 -0.000 0.000 0.218 17 G C 1.620 176.532 174.900 0.020 0.000 1.170 17 G CA 1.291 46.401 45.100 0.017 0.000 0.769 17 G HN 1.349 nan 8.290 nan 0.000 0.546 18 S N 0.106 115.820 115.700 0.023 0.000 2.470 18 S HA 0.153 4.623 4.470 -0.000 0.000 0.225 18 S C 1.151 175.765 174.600 0.024 0.000 1.006 18 S CA 0.115 58.331 58.200 0.026 0.000 0.934 18 S CB 0.102 63.319 63.200 0.028 0.000 0.778 18 S HN 0.655 nan 8.310 nan 0.000 0.517 19 R N -1.198 119.313 120.500 0.019 0.000 2.747 19 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 19 R C 0.604 176.911 176.300 0.011 0.000 1.032 19 R CA -0.446 55.666 56.100 0.019 0.000 0.896 19 R CB -0.100 30.214 30.300 0.023 0.000 1.253 19 R HN 0.490 nan 8.270 nan 0.000 0.461 20 G N 0.954 109.763 108.800 0.016 0.000 2.566 20 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.280 20 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.280 20 G C 0.755 175.646 174.900 -0.015 0.000 1.225 20 G CA 0.360 45.465 45.100 0.009 0.000 0.966 20 G HN 0.625 nan 8.290 nan 0.000 0.560 21 I N 1.807 122.348 120.570 -0.048 0.000 2.226 21 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 21 I C 3.132 179.196 176.117 -0.088 0.000 1.100 21 I CA 1.863 63.094 61.300 -0.114 0.000 1.374 21 I CB -0.819 37.069 38.000 -0.186 0.000 1.057 21 I HN 0.691 nan 8.210 nan 0.000 0.413 22 G N 0.017 108.786 108.800 -0.052 0.000 2.469 22 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 22 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 22 G C 1.566 176.449 174.900 -0.028 0.000 1.150 22 G CA 0.940 46.020 45.100 -0.032 0.000 0.763 22 G HN 0.426 nan 8.290 nan 0.000 0.561 23 Q N -0.513 119.274 119.800 -0.021 0.000 2.079 23 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 23 Q C 2.641 178.618 176.000 -0.038 0.000 0.974 23 Q CA 1.147 56.941 55.803 -0.015 0.000 0.840 23 Q CB -0.173 28.566 28.738 0.002 0.000 0.898 23 Q HN 0.565 nan 8.270 nan 0.000 0.430 24 M N -0.046 119.525 119.600 -0.048 0.000 2.108 24 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 24 M C 2.102 178.351 176.300 -0.085 0.000 1.066 24 M CA 1.434 56.694 55.300 -0.066 0.000 1.107 24 M CB -0.287 32.275 32.600 -0.064 0.000 1.356 24 M HN 0.243 nan 8.290 nan 0.000 0.406 25 I N 0.245 120.766 120.570 -0.081 0.000 2.202 25 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 25 I C 2.823 178.906 176.117 -0.057 0.000 1.091 25 I CA 1.145 62.401 61.300 -0.072 0.000 1.368 25 I CB -0.660 37.299 38.000 -0.068 0.000 1.058 25 I HN 0.269 nan 8.210 nan 0.000 0.410 26 A N 0.220 123.013 122.820 -0.045 0.000 1.892 26 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 26 A C 2.333 179.880 177.584 -0.060 0.000 1.188 26 A CA 2.220 54.237 52.037 -0.033 0.000 0.631 26 A CB -0.864 18.128 19.000 -0.012 0.000 0.822 26 A HN 0.540 nan 8.150 nan 0.000 0.447 27 Q N -0.817 118.919 119.800 -0.107 0.000 2.050 27 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 27 Q C 2.128 177.990 176.000 -0.230 0.000 0.980 27 Q CA 1.663 57.327 55.803 -0.231 0.000 0.840 27 Q CB -0.567 27.959 28.738 -0.354 0.000 0.898 27 Q HN 0.590 nan 8.270 nan 0.000 0.424 28 G N 1.348 110.053 108.800 -0.158 0.000 2.491 28 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.218 28 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.218 28 G C 1.415 176.278 174.900 -0.062 0.000 1.180 28 G CA 1.073 46.107 45.100 -0.110 0.000 0.774 28 G HN 0.339 nan 8.290 nan 0.000 0.562 29 L N -0.214 120.984 121.223 -0.041 0.000 2.083 29 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 29 L C 2.937 179.805 176.870 -0.003 0.000 1.083 29 L CA 0.410 55.245 54.840 -0.009 0.000 0.752 29 L CB -0.494 41.564 42.059 -0.002 0.000 0.899 29 L HN 0.176 nan 8.230 nan 0.000 0.433 30 L N -0.192 121.022 121.223 -0.016 0.000 2.012 30 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 30 L C 2.587 179.482 176.870 0.040 0.000 1.073 30 L CA 1.509 56.358 54.840 0.015 0.000 0.748 30 L CB -0.464 41.621 42.059 0.043 0.000 0.891 30 L HN 0.277 nan 8.230 nan 0.000 0.431 31 E N -0.291 119.914 120.200 0.009 0.000 2.204 31 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 31 E C 2.039 178.666 176.600 0.044 0.000 0.990 31 E CA 0.909 57.332 56.400 0.038 0.000 0.821 31 E CB -0.130 29.553 29.700 -0.027 0.000 0.750 31 E HN 0.514 nan 8.360 nan 0.000 0.477 32 A N 0.203 123.044 122.820 0.036 0.000 2.206 32 A HA 0.199 4.519 4.320 -0.000 0.000 0.211 32 A C 1.771 179.390 177.584 0.058 0.000 1.158 32 A CA 0.956 53.029 52.037 0.061 0.000 0.761 32 A CB -0.112 18.930 19.000 0.070 0.000 0.801 32 A HN 0.349 nan 8.150 nan 0.000 0.473 33 G N -2.455 106.372 108.800 0.044 0.000 2.184 33 G HA2 0.158 4.118 3.960 -0.000 0.000 0.206 33 G HA3 0.158 4.118 3.960 -0.000 0.000 0.206 33 G C 0.387 175.300 174.900 0.022 0.000 0.995 33 G CA 0.115 45.236 45.100 0.034 0.000 0.651 33 G HN 1.480 nan 8.290 nan 0.000 0.511 34 A N 0.193 123.026 122.820 0.021 0.000 2.371 34 A HA 0.697 5.017 4.320 -0.000 0.000 0.257 34 A C 0.726 178.300 177.584 -0.016 0.000 1.089 34 A CA 0.313 52.357 52.037 0.011 0.000 0.794 34 A CB 0.334 19.346 19.000 0.019 0.000 1.029 34 A HN 0.671 nan 8.150 nan 0.000 0.488 35 R N 1.652 122.133 120.500 -0.031 0.000 2.210 35 R HA 0.419 4.758 4.340 -0.000 0.000 0.338 35 R C -0.974 175.236 176.300 -0.149 0.000 1.062 35 R CA -0.112 55.924 56.100 -0.106 0.000 0.902 35 R CB 0.518 30.764 30.300 -0.090 0.000 1.050 35 R HN 0.666 nan 8.270 nan 0.000 0.461 36 V N 5.781 125.568 119.914 -0.212 0.000 2.444 36 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 36 V C -1.163 174.776 176.094 -0.259 0.000 1.022 36 V CA -0.730 61.482 62.300 -0.147 0.000 0.850 36 V CB 1.087 32.891 31.823 -0.031 0.000 0.992 36 V HN 0.612 nan 8.190 nan 0.000 0.426 37 F N 6.801 126.759 119.950 0.013 0.000 2.371 37 F HA 0.708 5.235 4.527 -0.000 0.000 0.329 37 F C 0.571 176.377 175.800 0.010 0.000 1.107 37 F CA -0.460 57.547 58.000 0.012 0.000 1.137 37 F CB 1.423 40.428 39.000 0.008 0.000 1.214 37 F HN 0.648 nan 8.300 nan 0.000 0.536 38 I N 0.530 121.213 120.570 0.190 0.000 2.730 38 I HA 0.804 4.974 4.170 -0.000 0.000 0.298 38 I C -1.100 175.077 176.117 0.099 0.000 1.089 38 I CA -0.897 60.470 61.300 0.111 0.000 1.041 38 I CB 1.993 40.031 38.000 0.065 0.000 1.235 38 I HN 0.704 nan 8.210 nan 0.000 0.423 39 C N 3.588 122.928 119.300 0.067 0.000 2.888 39 C HA 1.050 5.510 4.460 -0.000 0.000 0.308 39 C C -0.207 174.805 174.990 0.038 0.000 1.213 39 C CA 0.242 59.291 59.018 0.051 0.000 1.461 39 C CB 0.799 28.563 27.740 0.040 0.000 1.934 39 C HN 1.494 nan 8.230 nan 0.000 0.474 40 A N 2.759 125.599 122.820 0.033 0.000 2.536 40 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 40 A C 0.336 177.936 177.584 0.027 0.000 1.119 40 A CA -0.764 51.290 52.037 0.029 0.000 0.654 40 A CB 0.696 19.713 19.000 0.029 0.000 1.291 40 A HN 0.906 nan 8.150 nan 0.000 0.439 41 R N -0.081 120.435 120.500 0.026 0.000 2.057 41 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 41 R C -0.188 176.126 176.300 0.024 0.000 1.136 41 R CA 0.985 57.100 56.100 0.025 0.000 0.952 41 R CB -0.061 30.254 30.300 0.026 0.000 0.848 41 R HN 0.705 nan 8.270 nan 0.000 0.430 42 D N 0.939 121.353 120.400 0.024 0.000 2.357 42 D HA 0.040 4.680 4.640 -0.000 0.000 0.265 42 D C 0.719 177.033 176.300 0.024 0.000 1.334 42 D CA 0.034 54.048 54.000 0.023 0.000 0.984 42 D CB 1.095 41.908 40.800 0.022 0.000 1.077 42 D HN 0.210 nan 8.370 nan 0.000 0.514 43 A N 4.389 127.223 122.820 0.023 0.000 1.908 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 43 A C 1.915 179.514 177.584 0.024 0.000 1.181 43 A CA 1.479 53.530 52.037 0.024 0.000 0.627 43 A CB -0.193 18.820 19.000 0.021 0.000 0.818 43 A HN 0.627 nan 8.150 nan 0.000 0.445 44 E N -0.281 119.932 120.200 0.021 0.000 2.072 44 E HA 0.040 4.389 4.350 -0.000 0.000 0.190 44 E C 2.288 178.901 176.600 0.022 0.000 0.982 44 E CA 0.862 57.274 56.400 0.020 0.000 0.803 44 E CB -0.307 29.404 29.700 0.017 0.000 0.755 44 E HN 0.593 nan 8.360 nan 0.000 0.453 45 A N 0.784 123.618 122.820 0.022 0.000 1.933 45 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 45 A C 2.344 179.944 177.584 0.027 0.000 1.175 45 A CA 1.185 53.236 52.037 0.023 0.000 0.628 45 A CB -1.017 17.997 19.000 0.023 0.000 0.814 45 A HN 0.453 nan 8.150 nan 0.000 0.444 46 C N -0.924 118.393 119.300 0.028 0.000 2.446 46 C HA 0.133 4.593 4.460 -0.000 0.000 0.277 46 C C 3.218 178.229 174.990 0.035 0.000 1.275 46 C CA 1.070 60.108 59.018 0.033 0.000 1.727 46 C CB -1.235 26.526 27.740 0.036 0.000 2.010 46 C HN 0.668 nan 8.230 nan 0.000 0.486 47 A N -0.151 122.689 122.820 0.032 0.000 1.902 47 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 47 A C 1.878 179.478 177.584 0.026 0.000 1.181 47 A CA 2.301 54.356 52.037 0.030 0.000 0.623 47 A CB -0.877 18.139 19.000 0.027 0.000 0.818 47 A HN 0.675 nan 8.150 nan 0.000 0.443 48 D N -0.765 119.649 120.400 0.025 0.000 2.117 48 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 48 D C 1.945 178.261 176.300 0.028 0.000 0.987 48 D CA 2.004 56.018 54.000 0.023 0.000 0.829 48 D CB -0.239 40.574 40.800 0.022 0.000 0.961 48 D HN 0.365 nan 8.370 nan 0.000 0.460 49 T N -0.128 114.445 114.554 0.031 0.000 2.652 49 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 49 T C 2.020 176.744 174.700 0.041 0.000 1.039 49 T CA 1.912 64.035 62.100 0.038 0.000 1.153 49 T CB -0.771 68.119 68.868 0.036 0.000 0.863 49 T HN 0.279 nan 8.240 nan 0.000 0.428 50 A N 1.421 124.262 122.820 0.035 0.000 1.917 50 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 50 A C 2.566 180.164 177.584 0.023 0.000 1.182 50 A CA 2.309 54.363 52.037 0.029 0.000 0.633 50 A CB -1.395 17.621 19.000 0.026 0.000 0.819 50 A HN 0.511 nan 8.150 nan 0.000 0.448 51 T N -0.615 113.951 114.554 0.020 0.000 2.708 51 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 51 T C 2.091 176.797 174.700 0.011 0.000 1.037 51 T CA 1.645 63.751 62.100 0.010 0.000 1.146 51 T CB -0.227 68.646 68.868 0.009 0.000 0.865 51 T HN 0.519 nan 8.240 nan 0.000 0.435 52 R N 0.483 120.999 120.500 0.026 0.000 2.091 52 R HA 0.046 4.386 4.340 -0.000 0.000 0.238 52 R C 2.315 178.658 176.300 0.072 0.000 1.136 52 R CA 1.096 57.218 56.100 0.037 0.000 0.959 52 R CB -0.465 29.866 30.300 0.053 0.000 0.856 52 R HN 0.360 nan 8.270 nan 0.000 0.437 53 L N 0.109 121.397 121.223 0.107 0.000 2.465 53 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 53 L C 1.793 178.753 176.870 0.150 0.000 1.145 53 L CA 0.520 55.485 54.840 0.208 0.000 0.834 53 L CB -0.102 42.041 42.059 0.139 0.000 0.944 53 L HN 0.131 nan 8.230 nan 0.000 0.451 54 S N 0.430 116.152 115.700 0.037 0.000 2.500 54 S HA -0.099 4.371 4.470 -0.000 0.000 0.239 54 S C 2.144 176.701 174.600 -0.072 0.000 0.989 54 S CA 0.899 59.092 58.200 -0.011 0.000 0.951 54 S CB -0.129 63.058 63.200 -0.023 0.000 0.759 54 S HN 0.507 nan 8.310 nan 0.000 0.523 55 A N -0.102 122.615 122.820 -0.171 0.000 2.178 55 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 55 A C 1.326 178.611 177.584 -0.499 0.000 1.157 55 A CA 1.013 52.822 52.037 -0.380 0.000 0.689 55 A CB -0.484 18.180 19.000 -0.560 0.000 0.787 55 A HN 0.612 nan 8.150 nan 0.000 0.465 56 Y N -1.689 118.603 120.300 -0.014 0.000 2.430 56 Y HA 0.450 5.000 4.550 -0.000 0.000 0.248 56 Y C 1.344 177.233 175.900 -0.019 0.000 1.108 56 Y CA 0.103 58.196 58.100 -0.013 0.000 1.264 56 Y CB 0.563 39.016 38.460 -0.010 0.000 1.172 56 Y HN 0.413 nan 8.280 nan 0.000 0.520 57 G N -0.618 108.229 108.800 0.078 0.000 2.345 57 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.285 57 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.285 57 G C -1.938 172.955 174.900 -0.012 0.000 1.297 57 G CA -1.023 44.094 45.100 0.027 0.000 0.875 57 G HN -0.173 nan 8.290 nan 0.000 0.506 58 D N 0.180 120.552 120.400 -0.047 0.000 2.367 58 D HA 0.391 5.031 4.640 -0.000 0.000 0.255 58 D C -0.247 175.959 176.300 -0.157 0.000 1.300 58 D CA 0.075 54.017 54.000 -0.097 0.000 0.959 58 D CB 0.146 40.877 40.800 -0.114 0.000 1.064 58 D HN 0.573 nan 8.370 nan 0.000 0.509 59 C N 4.458 123.688 119.300 -0.117 0.000 2.351 59 C HA 0.642 5.102 4.460 -0.000 0.000 0.326 59 C C -0.607 174.311 174.990 -0.119 0.000 1.272 59 C CA -0.507 58.434 59.018 -0.128 0.000 1.650 59 C CB 0.508 28.226 27.740 -0.037 0.000 2.257 59 C HN 0.689 nan 8.230 nan 0.000 0.505 60 Q N 3.727 123.436 119.800 -0.152 0.000 2.331 60 Q HA 0.683 5.023 4.340 -0.000 0.000 0.272 60 Q C -1.004 175.061 176.000 0.108 0.000 1.062 60 Q CA -0.386 55.405 55.803 -0.019 0.000 0.806 60 Q CB 1.985 30.722 28.738 -0.003 0.000 1.312 60 Q HN 0.953 nan 8.270 nan 0.000 0.431 61 A N 4.318 127.201 122.820 0.105 0.000 2.331 61 A HA 0.642 4.962 4.320 -0.000 0.000 0.283 61 A C -0.645 177.016 177.584 0.127 0.000 1.142 61 A CA -0.444 51.659 52.037 0.109 0.000 0.812 61 A CB 0.297 19.337 19.000 0.067 0.000 1.074 61 A HN 0.743 nan 8.150 nan 0.000 0.497 62 I N 3.679 124.317 120.570 0.113 0.000 2.437 62 I HA 0.258 4.428 4.170 -0.000 0.000 0.279 62 I C -2.485 173.658 176.117 0.044 0.000 1.028 62 I CA -1.978 59.363 61.300 0.068 0.000 1.142 62 I CB 1.880 39.902 38.000 0.036 0.000 1.266 62 I HN 0.378 nan 8.210 nan 0.000 0.461 63 P HA 0.212 nan 4.420 nan 0.000 0.264 63 P C -0.705 176.606 177.300 0.019 0.000 1.193 63 P CA 0.048 63.165 63.100 0.027 0.000 0.763 63 P CB 0.829 32.544 31.700 0.025 0.000 0.810 64 A N 2.219 125.050 122.820 0.018 0.000 2.540 64 A HA 0.412 4.732 4.320 -0.000 0.000 0.297 64 A C -1.474 176.120 177.584 0.016 0.000 1.056 64 A CA -0.488 51.557 52.037 0.013 0.000 0.700 64 A CB 1.219 20.224 19.000 0.008 0.000 1.280 64 A HN 0.419 nan 8.150 nan 0.000 0.398 65 D N 2.805 123.214 120.400 0.015 0.000 2.454 65 D HA 0.361 5.001 4.640 -0.000 0.000 0.225 65 D C 0.054 176.366 176.300 0.018 0.000 1.081 65 D CA -0.339 53.672 54.000 0.019 0.000 0.864 65 D CB 1.236 42.048 40.800 0.019 0.000 1.040 65 D HN 0.268 nan 8.370 nan 0.000 0.517 66 L N 2.987 124.222 121.223 0.021 0.000 2.599 66 L HA -0.035 4.305 4.340 -0.000 0.000 0.230 66 L C 2.270 179.157 176.870 0.027 0.000 1.141 66 L CA 0.672 55.525 54.840 0.022 0.000 0.877 66 L CB -0.973 41.100 42.059 0.022 0.000 1.009 66 L HN 0.375 nan 8.230 nan 0.000 0.447 67 S N -2.172 113.545 115.700 0.028 0.000 2.660 67 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 67 S C 0.729 175.345 174.600 0.027 0.000 0.966 67 S CA 0.159 58.377 58.200 0.030 0.000 0.940 67 S CB -0.512 62.708 63.200 0.032 0.000 0.773 67 S HN 0.425 nan 8.310 nan 0.000 0.535 68 S N -0.964 114.751 115.700 0.025 0.000 2.607 68 S HA 0.462 4.932 4.470 -0.000 0.000 0.273 68 S C 0.305 174.921 174.600 0.026 0.000 1.148 68 S CA -0.700 57.515 58.200 0.024 0.000 0.833 68 S CB 1.395 64.607 63.200 0.020 0.000 1.130 68 S HN 0.147 nan 8.310 nan 0.000 0.470 69 E N 0.782 120.999 120.200 0.029 0.000 2.077 69 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 69 E C 2.079 178.689 176.600 0.017 0.000 0.989 69 E CA 1.374 57.792 56.400 0.030 0.000 0.800 69 E CB -0.476 29.246 29.700 0.037 0.000 0.746 69 E HN 0.786 nan 8.360 nan 0.000 0.452 70 A N 0.792 123.621 122.820 0.014 0.000 1.940 70 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 70 A C 2.382 179.969 177.584 0.004 0.000 1.176 70 A CA 1.839 53.881 52.037 0.008 0.000 0.631 70 A CB -1.169 17.836 19.000 0.008 0.000 0.814 70 A HN 0.462 nan 8.150 nan 0.000 0.446 71 G N -0.686 108.118 108.800 0.008 0.000 2.418 71 G HA2 0.029 3.989 3.960 -0.000 0.000 0.217 71 G HA3 0.029 3.989 3.960 -0.000 0.000 0.217 71 G C 1.721 176.621 174.900 -0.001 0.000 1.158 71 G CA 1.328 46.431 45.100 0.005 0.000 0.771 71 G HN 0.803 nan 8.290 nan 0.000 0.545 72 A N 0.510 123.330 122.820 -0.000 0.000 1.930 72 A HA 0.032 4.351 4.320 -0.000 0.000 0.217 72 A C 2.304 179.875 177.584 -0.021 0.000 1.175 72 A CA 1.762 53.793 52.037 -0.010 0.000 0.627 72 A CB -0.408 18.587 19.000 -0.008 0.000 0.815 72 A HN 0.360 nan 8.150 nan 0.000 0.443 73 R N -0.442 120.049 120.500 -0.016 0.000 2.075 73 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 73 R C 2.402 178.688 176.300 -0.023 0.000 1.126 73 R CA 1.441 57.529 56.100 -0.020 0.000 0.963 73 R CB -0.220 30.072 30.300 -0.012 0.000 0.858 73 R HN 0.514 nan 8.270 nan 0.000 0.435 74 R N 0.202 120.692 120.500 -0.018 0.000 2.081 74 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 74 R C 2.357 178.639 176.300 -0.030 0.000 1.131 74 R CA 1.321 57.410 56.100 -0.020 0.000 0.960 74 R CB -0.544 29.749 30.300 -0.011 0.000 0.856 74 R HN 0.192 nan 8.270 nan 0.000 0.436 75 L N 1.006 122.211 121.223 -0.029 0.000 2.042 75 L HA -0.152 4.187 4.340 -0.000 0.000 0.210 75 L C 2.267 179.098 176.870 -0.065 0.000 1.076 75 L CA 2.042 56.857 54.840 -0.042 0.000 0.749 75 L CB -0.633 41.407 42.059 -0.031 0.000 0.893 75 L HN 0.139 nan 8.230 nan 0.000 0.432 76 A N -1.241 121.544 122.820 -0.058 0.000 1.902 76 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 76 A C 2.199 179.741 177.584 -0.071 0.000 1.181 76 A CA 1.829 53.825 52.037 -0.068 0.000 0.623 76 A CB -0.556 18.410 19.000 -0.057 0.000 0.818 76 A HN 0.671 nan 8.150 nan 0.000 0.443 77 Q N -0.733 119.034 119.800 -0.056 0.000 2.079 77 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 77 Q C 2.448 178.410 176.000 -0.063 0.000 0.974 77 Q CA 1.305 57.078 55.803 -0.051 0.000 0.840 77 Q CB -0.368 28.349 28.738 -0.035 0.000 0.898 77 Q HN 0.677 nan 8.270 nan 0.000 0.430 78 A N 0.815 123.594 122.820 -0.067 0.000 1.902 78 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 78 A C 2.027 179.530 177.584 -0.136 0.000 1.181 78 A CA 1.190 53.180 52.037 -0.077 0.000 0.623 78 A CB -0.559 18.405 19.000 -0.060 0.000 0.818 78 A HN 0.354 nan 8.150 nan 0.000 0.443 79 L N 0.021 121.132 121.223 -0.187 0.000 2.156 79 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 79 L C 2.318 179.044 176.870 -0.240 0.000 1.095 79 L CA 2.049 56.696 54.840 -0.321 0.000 0.770 79 L CB -0.926 40.937 42.059 -0.327 0.000 0.914 79 L HN 0.279 nan 8.230 nan 0.000 0.439 80 G N -1.047 107.667 108.800 -0.144 0.000 2.450 80 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 80 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 80 G C 1.495 176.351 174.900 -0.074 0.000 1.130 80 G CA 0.886 45.929 45.100 -0.095 0.000 0.760 80 G HN 0.475 nan 8.290 nan 0.000 0.557 81 E N -0.677 119.480 120.200 -0.072 0.000 2.358 81 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 81 E C 2.102 178.680 176.600 -0.037 0.000 1.010 81 E CA 0.219 56.593 56.400 -0.043 0.000 0.856 81 E CB -0.066 29.615 29.700 -0.032 0.000 0.795 81 E HN 0.284 nan 8.360 nan 0.000 0.504 82 L N -0.689 120.487 121.223 -0.078 0.000 2.298 82 L HA 0.293 4.633 4.340 -0.000 0.000 0.209 82 L C 0.577 177.447 176.870 -0.001 0.000 1.084 82 L CA 0.492 55.307 54.840 -0.043 0.000 0.816 82 L CB 0.310 42.280 42.059 -0.148 0.000 0.967 82 L HN -0.033 nan 8.230 nan 0.000 0.460 83 S N -2.392 113.268 115.700 -0.066 0.000 2.546 83 S HA 0.662 5.131 4.470 -0.000 0.000 0.274 83 S C 0.444 175.031 174.600 -0.022 0.000 1.121 83 S CA -0.092 58.102 58.200 -0.009 0.000 0.887 83 S CB 1.680 64.877 63.200 -0.005 0.000 1.094 83 S HN 0.069 nan 8.310 nan 0.000 0.474 84 A N 3.067 125.890 122.820 0.005 0.000 2.178 84 A HA 0.387 4.707 4.320 -0.000 0.000 0.211 84 A C 0.792 178.374 177.584 -0.003 0.000 1.157 84 A CA 0.290 52.326 52.037 -0.001 0.000 0.780 84 A CB -0.193 18.811 19.000 0.008 0.000 0.828 84 A HN 0.839 nan 8.150 nan 0.000 0.476 85 R N -2.330 118.172 120.500 0.005 0.000 2.795 85 R HA 0.762 5.102 4.340 -0.000 0.000 0.268 85 R C -2.045 174.262 176.300 0.011 0.000 1.041 85 R CA -0.846 55.258 56.100 0.006 0.000 0.927 85 R CB 0.753 31.063 30.300 0.017 0.000 1.235 85 R HN 0.157 nan 8.270 nan 0.000 0.463 86 L N 1.547 122.777 121.223 0.012 0.000 2.441 86 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 86 L C -0.709 176.179 176.870 0.029 0.000 0.973 86 L CA -0.209 54.645 54.840 0.024 0.000 0.842 86 L CB 2.091 44.150 42.059 0.000 0.000 1.239 86 L HN 0.784 nan 8.230 nan 0.000 0.406 87 D N 4.522 124.948 120.400 0.044 0.000 2.240 87 D HA 0.218 4.858 4.640 -0.000 0.000 0.206 87 D C 0.139 176.461 176.300 0.037 0.000 0.963 87 D CA 1.431 55.454 54.000 0.039 0.000 0.863 87 D CB 0.755 41.581 40.800 0.042 0.000 0.973 87 D HN 0.392 nan 8.370 nan 0.000 0.501 88 I N 1.396 121.992 120.570 0.044 0.000 2.500 88 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 88 I C -1.271 174.868 176.117 0.037 0.000 1.063 88 I CA -0.848 60.475 61.300 0.038 0.000 1.062 88 I CB 2.660 40.684 38.000 0.042 0.000 1.223 88 I HN -0.230 nan 8.210 nan 0.000 0.435 89 L N 8.612 129.849 121.223 0.023 0.000 2.280 89 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 89 L C -0.822 176.055 176.870 0.012 0.000 1.023 89 L CA -0.386 54.464 54.840 0.016 0.000 0.819 89 L CB 1.531 43.590 42.059 0.001 0.000 1.212 89 L HN 0.314 nan 8.230 nan 0.000 0.420 90 V N 5.443 125.365 119.914 0.014 0.000 2.328 90 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 90 V C -0.126 175.971 176.094 0.005 0.000 1.021 90 V CA -0.712 61.591 62.300 0.005 0.000 0.838 90 V CB 1.122 32.945 31.823 0.001 0.000 0.999 90 V HN 0.696 nan 8.190 nan 0.000 0.447 91 N N 4.091 122.793 118.700 0.003 0.000 2.558 91 N HA 0.158 4.898 4.740 -0.000 0.000 0.233 91 N C 0.631 176.145 175.510 0.006 0.000 1.038 91 N CA 0.018 53.072 53.050 0.007 0.000 0.934 91 N CB 1.223 39.716 38.487 0.010 0.000 1.175 91 N HN 0.758 nan 8.380 nan 0.000 0.512 92 N N 1.609 120.312 118.700 0.005 0.000 2.510 92 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 92 N C 0.178 175.697 175.510 0.014 0.000 1.051 92 N CA -0.123 52.927 53.050 0.001 0.000 0.877 92 N CB 0.245 38.725 38.487 -0.012 0.000 1.183 92 N HN 0.415 nan 8.380 nan 0.000 0.443 93 A N 0.046 122.878 122.820 0.020 0.000 2.583 93 A HA 0.461 4.780 4.320 -0.000 0.000 0.249 93 A C 0.605 178.213 177.584 0.040 0.000 1.035 93 A CA 0.925 52.980 52.037 0.029 0.000 0.777 93 A CB -0.902 18.115 19.000 0.029 0.000 0.942 93 A HN 0.505 nan 8.150 nan 0.000 0.516 94 G N 0.856 109.689 108.800 0.055 0.000 2.576 94 G HA2 0.761 4.721 3.960 -0.000 0.000 0.290 94 G HA3 0.761 4.721 3.960 -0.000 0.000 0.290 94 G C -0.770 174.194 174.900 0.107 0.000 1.442 94 G CA 0.179 45.329 45.100 0.083 0.000 0.792 94 G HN 1.586 nan 8.290 nan 0.000 0.491 95 T N -2.300 112.346 114.554 0.153 0.000 2.868 95 T HA 0.809 5.159 4.350 -0.000 0.000 0.306 95 T C -0.477 174.341 174.700 0.196 0.000 1.224 95 T CA -0.696 61.489 62.100 0.141 0.000 1.012 95 T CB 1.791 70.741 68.868 0.136 0.000 1.221 95 T HN 0.694 nan 8.240 nan 0.000 0.499 96 S N -0.294 115.435 115.700 0.049 0.000 2.621 96 S HA 0.743 5.213 4.470 -0.000 0.000 0.302 96 S C -1.801 172.878 174.600 0.132 0.000 1.093 96 S CA -0.799 57.383 58.200 -0.030 0.000 1.017 96 S CB 1.059 64.030 63.200 -0.383 0.000 1.077 96 S HN 0.729 nan 8.310 nan 0.000 0.517 97 W N 0.934 122.171 121.300 -0.105 0.000 2.728 97 W HA 0.555 5.215 4.660 -0.000 0.000 0.324 97 W C -0.146 176.328 176.519 -0.075 0.000 1.012 97 W CA -0.409 56.888 57.345 -0.079 0.000 1.279 97 W CB 1.321 30.742 29.460 -0.065 0.000 1.289 97 W HN 0.779 nan 8.180 nan 0.000 0.418 98 G N 2.393 111.140 108.800 -0.089 0.000 2.368 98 G HA2 0.830 4.789 3.960 -0.000 0.000 0.320 98 G HA3 0.830 4.789 3.960 -0.000 0.000 0.320 98 G C -1.136 173.744 174.900 -0.032 0.000 1.158 98 G CA -0.273 44.802 45.100 -0.042 0.000 0.912 98 G HN 0.750 nan 8.290 nan 0.000 0.456 99 A N 1.156 124.039 122.820 0.105 0.000 2.601 99 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 99 A C 0.082 177.776 177.584 0.183 0.000 1.075 99 A CA -0.137 51.977 52.037 0.128 0.000 0.671 99 A CB 0.586 19.709 19.000 0.205 0.000 1.277 99 A HN 2.260 nan 8.150 nan 0.000 0.417 100 A N 0.174 123.086 122.820 0.155 0.000 2.561 100 A HA 0.368 4.688 4.320 -0.000 0.000 0.234 100 A C 1.259 178.960 177.584 0.195 0.000 1.055 100 A CA 0.546 52.678 52.037 0.158 0.000 0.756 100 A CB -0.248 18.823 19.000 0.119 0.000 0.986 100 A HN 2.114 nan 8.150 nan 0.000 0.505 101 L N 1.675 123.017 121.223 0.198 0.000 1.990 101 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 101 L C 1.866 178.780 176.870 0.074 0.000 1.072 101 L CA 2.648 57.579 54.840 0.152 0.000 0.755 101 L CB -0.419 41.713 42.059 0.121 0.000 0.889 101 L HN 0.837 nan 8.230 nan 0.000 0.432 102 E N -0.879 119.358 120.200 0.061 0.000 2.479 102 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 102 E C 1.537 178.150 176.600 0.021 0.000 1.049 102 E CA 0.467 56.878 56.400 0.019 0.000 0.870 102 E CB 0.071 29.779 29.700 0.013 0.000 0.944 102 E HN 0.735 nan 8.360 nan 0.000 0.492 103 S N -0.158 115.588 115.700 0.078 0.000 2.240 103 S HA -0.012 4.458 4.470 -0.000 0.000 0.154 103 S C 1.368 176.016 174.600 0.081 0.000 1.332 103 S CA 0.350 58.621 58.200 0.118 0.000 2.219 103 S CB -0.310 63.002 63.200 0.187 0.000 0.433 103 S HN 0.258 nan 8.310 nan 0.000 0.355 104 Y N 1.521 121.893 120.300 0.120 0.000 2.736 104 Y HA 0.343 4.893 4.550 -0.000 0.000 0.272 104 Y C -1.689 174.290 175.900 0.132 0.000 1.118 104 Y CA -0.666 57.499 58.100 0.110 0.000 1.248 104 Y CB -0.668 37.858 38.460 0.109 0.000 1.437 104 Y HN 0.308 nan 8.280 nan 0.000 0.481 105 P HA -0.124 nan 4.420 nan 0.000 0.257 105 P C 0.287 177.729 177.300 0.236 0.000 1.144 105 P CA 0.948 64.251 63.100 0.339 0.000 0.761 105 P CB 1.544 33.553 31.700 0.515 0.000 0.734 106 V N 2.170 122.142 119.914 0.097 0.000 3.221 106 V HA -0.089 4.031 4.120 -0.000 0.000 0.254 106 V C 1.964 178.042 176.094 -0.026 0.000 1.586 106 V CA 1.273 63.590 62.300 0.028 0.000 1.074 106 V CB 0.069 31.872 31.823 -0.033 0.000 0.912 106 V HN 0.614 nan 8.190 nan 0.000 0.426 107 S N 0.130 115.747 115.700 -0.140 0.000 2.436 107 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 107 S C 1.951 176.260 174.600 -0.484 0.000 1.014 107 S CA 1.253 59.318 58.200 -0.225 0.000 0.950 107 S CB -0.259 62.833 63.200 -0.181 0.000 0.784 107 S HN 0.665 nan 8.310 nan 0.000 0.504 108 G N 0.691 108.924 108.800 -0.945 0.000 2.421 108 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 108 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 108 G C 1.041 175.599 174.900 -0.571 0.000 1.171 108 G CA 0.711 44.836 45.100 -1.624 0.000 0.775 108 G HN 0.588 nan 8.290 nan 0.000 0.543 109 W N 1.061 122.155 121.300 -0.343 0.000 2.317 109 W HA -0.023 4.637 4.660 -0.000 0.000 0.318 109 W C 2.764 179.205 176.519 -0.129 0.000 1.227 109 W CA 1.489 58.750 57.345 -0.140 0.000 1.269 109 W CB -0.355 29.054 29.460 -0.084 0.000 1.155 109 W HN 0.290 nan 8.180 nan 0.000 0.484 110 E N -0.134 120.115 120.200 0.082 0.000 2.110 110 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 110 E C 2.060 178.654 176.600 -0.010 0.000 0.988 110 E CA 1.347 57.763 56.400 0.027 0.000 0.804 110 E CB -0.297 29.398 29.700 -0.008 0.000 0.745 110 E HN 0.256 nan 8.360 nan 0.000 0.458 111 K N 0.669 121.027 120.400 -0.071 0.000 2.057 111 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 111 K C 2.116 178.714 176.600 -0.004 0.000 1.050 111 K CA 0.862 57.123 56.287 -0.043 0.000 0.935 111 K CB 0.112 32.568 32.500 -0.073 0.000 0.715 111 K HN -0.042 nan 8.250 nan 0.000 0.439 112 V N 1.557 121.457 119.914 -0.023 0.000 2.295 112 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 112 V C 2.468 178.568 176.094 0.009 0.000 1.049 112 V CA 1.550 63.858 62.300 0.013 0.000 1.024 112 V CB -0.357 31.449 31.823 -0.029 0.000 0.648 112 V HN 0.396 nan 8.190 nan 0.000 0.447 113 M N -0.568 119.043 119.600 0.017 0.000 2.159 113 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 113 M C 2.206 178.519 176.300 0.022 0.000 1.063 113 M CA 1.549 56.865 55.300 0.026 0.000 1.110 113 M CB -1.295 31.344 32.600 0.065 0.000 1.374 113 M HN 0.405 nan 8.290 nan 0.000 0.411 114 Q N 0.627 120.442 119.800 0.025 0.000 2.016 114 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 114 Q C 2.118 178.138 176.000 0.034 0.000 0.978 114 Q CA 1.383 57.202 55.803 0.028 0.000 0.833 114 Q CB -0.340 28.412 28.738 0.024 0.000 0.895 114 Q HN 0.490 nan 8.270 nan 0.000 0.427 115 L N 0.840 122.085 121.223 0.035 0.000 2.044 115 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 115 L C 1.830 178.721 176.870 0.035 0.000 1.075 115 L CA 1.214 56.078 54.840 0.041 0.000 0.747 115 L CB -0.363 41.727 42.059 0.051 0.000 0.903 115 L HN 0.244 nan 8.230 nan 0.000 0.435 116 N N -1.119 117.595 118.700 0.023 0.000 2.396 116 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 116 N C 1.255 176.760 175.510 -0.008 0.000 1.028 116 N CA 0.934 53.982 53.050 -0.004 0.000 0.893 116 N CB 0.258 38.714 38.487 -0.052 0.000 0.967 116 N HN 0.205 nan 8.380 nan 0.000 0.440 117 V N -1.435 118.484 119.914 0.008 0.000 3.449 117 V HA 0.055 4.174 4.120 -0.000 0.000 0.208 117 V C 1.904 178.035 176.094 0.062 0.000 1.269 117 V CA 0.751 63.063 62.300 0.020 0.000 1.301 117 V CB -0.750 31.070 31.823 -0.005 0.000 1.306 117 V HN 0.010 nan 8.190 nan 0.000 0.531 118 T N 0.532 115.118 114.554 0.053 0.000 2.684 118 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 118 T C 2.052 176.829 174.700 0.128 0.000 1.036 118 T CA 2.289 64.438 62.100 0.081 0.000 1.148 118 T CB -0.337 68.558 68.868 0.046 0.000 0.863 118 T HN 0.447 nan 8.240 nan 0.000 0.436 119 S N 0.405 116.155 115.700 0.084 0.000 2.402 119 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 119 S C 2.101 176.742 174.600 0.069 0.000 1.021 119 S CA 0.868 59.110 58.200 0.071 0.000 0.974 119 S CB -0.478 62.751 63.200 0.048 0.000 0.800 119 S HN 0.314 nan 8.310 nan 0.000 0.484 120 V N 1.172 121.132 119.914 0.078 0.000 2.379 120 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 120 V C 1.975 178.118 176.094 0.082 0.000 1.044 120 V CA 1.903 64.242 62.300 0.065 0.000 1.036 120 V CB -0.975 30.885 31.823 0.062 0.000 0.664 120 V HN 0.640 nan 8.190 nan 0.000 0.453 121 F N 1.074 121.024 119.950 -0.000 0.000 2.069 121 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 121 F C 2.673 178.472 175.800 -0.001 0.000 1.113 121 F CA 2.141 60.141 58.000 -0.001 0.000 1.214 121 F CB -0.434 38.565 39.000 -0.001 0.000 0.978 121 F HN 0.053 nan 8.300 nan 0.000 0.474 122 S N -0.876 114.854 115.700 0.049 0.000 2.382 122 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 122 S C 2.355 176.885 174.600 -0.116 0.000 1.027 122 S CA 1.128 59.299 58.200 -0.048 0.000 0.991 122 S CB -1.010 62.236 63.200 0.076 0.000 0.823 122 S HN 0.659 nan 8.310 nan 0.000 0.469 123 C N 1.139 120.398 119.300 -0.069 0.000 2.413 123 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 123 C C 2.354 177.280 174.990 -0.108 0.000 1.228 123 C CA 0.872 59.851 59.018 -0.065 0.000 1.731 123 C CB -1.384 26.339 27.740 -0.029 0.000 2.042 123 C HN 0.626 nan 8.230 nan 0.000 0.468 124 I N 0.027 120.508 120.570 -0.148 0.000 2.252 124 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 124 I C 2.681 178.656 176.117 -0.237 0.000 1.102 124 I CA 1.674 62.872 61.300 -0.170 0.000 1.385 124 I CB -0.787 37.114 38.000 -0.164 0.000 1.064 124 I HN 0.508 nan 8.210 nan 0.000 0.414 125 Q N 0.714 120.276 119.800 -0.397 0.000 2.045 125 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 125 Q C 2.239 178.120 176.000 -0.199 0.000 0.991 125 Q CA 1.708 57.274 55.803 -0.394 0.000 0.851 125 Q CB 0.006 28.403 28.738 -0.568 0.000 0.911 125 Q HN 0.463 nan 8.270 nan 0.000 0.418 126 Q N -0.212 119.497 119.800 -0.153 0.000 2.291 126 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 126 Q C 1.850 177.801 176.000 -0.081 0.000 0.970 126 Q CA 0.837 56.584 55.803 -0.093 0.000 0.876 126 Q CB 0.140 28.836 28.738 -0.070 0.000 0.935 126 Q HN 0.445 nan 8.270 nan 0.000 0.455 127 L N -0.463 120.706 121.223 -0.090 0.000 2.616 127 L HA 0.092 4.432 4.340 -0.000 0.000 0.229 127 L C 1.915 178.747 176.870 -0.063 0.000 1.110 127 L CA -0.111 54.686 54.840 -0.071 0.000 0.884 127 L CB -0.002 42.017 42.059 -0.065 0.000 1.115 127 L HN 0.104 nan 8.230 nan 0.000 0.481 128 L N 0.632 121.810 121.223 -0.075 0.000 2.081 128 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 128 L C -0.296 176.551 176.870 -0.040 0.000 1.080 128 L CA 1.756 56.560 54.840 -0.060 0.000 0.754 128 L CB -1.293 40.722 42.059 -0.074 0.000 0.893 128 L HN 0.243 nan 8.230 nan 0.000 0.433 129 P HA -0.193 nan 4.420 nan 0.000 0.215 129 P C 1.823 179.109 177.300 -0.023 0.000 1.153 129 P CA 1.421 64.504 63.100 -0.028 0.000 0.853 129 P CB 0.079 31.761 31.700 -0.030 0.000 0.788 130 L N -1.810 119.395 121.223 -0.030 0.000 2.093 130 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 130 L C 2.245 179.107 176.870 -0.013 0.000 1.085 130 L CA 0.956 55.781 54.840 -0.025 0.000 0.755 130 L CB -0.956 41.080 42.059 -0.039 0.000 0.904 130 L HN -0.041 nan 8.230 nan 0.000 0.435 131 L N -0.139 121.075 121.223 -0.016 0.000 2.017 131 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 131 L C 2.691 179.565 176.870 0.006 0.000 1.073 131 L CA 1.767 56.604 54.840 -0.005 0.000 0.745 131 L CB -1.069 40.982 42.059 -0.013 0.000 0.894 131 L HN 0.191 nan 8.230 nan 0.000 0.432 132 R N -1.297 119.204 120.500 0.002 0.000 2.115 132 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 132 R C 2.227 178.537 176.300 0.017 0.000 1.111 132 R CA 0.542 56.649 56.100 0.012 0.000 0.976 132 R CB -0.090 30.212 30.300 0.004 0.000 0.870 132 R HN 0.180 nan 8.270 nan 0.000 0.445 133 R N -0.274 120.231 120.500 0.008 0.000 2.189 133 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 133 R C 2.197 178.505 176.300 0.013 0.000 1.092 133 R CA 1.167 57.273 56.100 0.009 0.000 0.989 133 R CB -0.278 30.023 30.300 0.002 0.000 0.876 133 R HN 0.167 nan 8.270 nan 0.000 0.457 134 S N 0.197 115.907 115.700 0.016 0.000 2.404 134 S HA 0.141 4.611 4.470 -0.000 0.000 0.223 134 S C 0.835 175.449 174.600 0.024 0.000 1.040 134 S CA 0.320 58.532 58.200 0.019 0.000 0.957 134 S CB 0.043 63.257 63.200 0.022 0.000 0.826 134 S HN 0.288 nan 8.310 nan 0.000 0.491 135 A N 1.831 124.673 122.820 0.036 0.000 2.520 135 A HA 0.527 4.847 4.320 -0.000 0.000 0.245 135 A C 0.466 178.079 177.584 0.049 0.000 1.072 135 A CA 0.359 52.432 52.037 0.061 0.000 0.761 135 A CB -0.152 18.903 19.000 0.092 0.000 1.004 135 A HN 0.885 nan 8.150 nan 0.000 0.499 136 S N 0.787 116.484 115.700 -0.005 0.000 2.671 136 S HA 0.705 5.175 4.470 -0.000 0.000 0.277 136 S C 0.782 175.108 174.600 -0.457 0.000 1.165 136 S CA -0.041 58.073 58.200 -0.144 0.000 0.822 136 S CB 1.070 64.212 63.200 -0.096 0.000 1.150 136 S HN 1.765 nan 8.310 nan 0.000 0.479 137 A N 1.053 123.466 122.820 -0.679 0.000 1.877 137 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 137 A C 2.036 179.457 177.584 -0.271 0.000 1.186 137 A CA 1.821 53.429 52.037 -0.715 0.000 0.620 137 A CB -1.379 17.379 19.000 -0.403 0.000 0.822 137 A HN 1.037 nan 8.150 nan 0.000 0.443 138 E N -1.280 118.818 120.200 -0.169 0.000 2.204 138 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 138 E C 0.103 176.671 176.600 -0.054 0.000 0.989 138 E CA 1.096 57.445 56.400 -0.085 0.000 0.824 138 E CB -0.061 29.601 29.700 -0.063 0.000 0.756 138 E HN 0.383 nan 8.360 nan 0.000 0.477 139 N N 0.894 119.560 118.700 -0.057 0.000 2.629 139 N HA 0.211 4.951 4.740 -0.000 0.000 0.277 139 N C -2.942 172.568 175.510 0.000 0.000 1.188 139 N CA -2.039 51.001 53.050 -0.016 0.000 0.835 139 N CB 1.704 40.188 38.487 -0.005 0.000 1.420 139 N HN -0.103 nan 8.380 nan 0.000 0.542 140 P HA 0.151 nan 4.420 nan 0.000 0.269 140 P C -0.442 176.891 177.300 0.056 0.000 1.209 140 P CA -0.316 62.829 63.100 0.075 0.000 0.776 140 P CB 0.619 32.381 31.700 0.104 0.000 0.876 141 A N 4.240 127.095 122.820 0.058 0.000 2.445 141 A HA 0.284 4.604 4.320 -0.000 0.000 0.242 141 A C 0.417 178.023 177.584 0.036 0.000 1.075 141 A CA -0.140 51.922 52.037 0.041 0.000 0.777 141 A CB -0.055 18.966 19.000 0.034 0.000 1.013 141 A HN 0.398 nan 8.150 nan 0.000 0.493 142 R N 1.548 122.066 120.500 0.029 0.000 2.437 142 R HA 0.515 4.855 4.340 -0.000 0.000 0.310 142 R C -1.442 174.867 176.300 0.015 0.000 0.955 142 R CA -0.655 55.459 56.100 0.024 0.000 0.851 142 R CB 1.053 31.369 30.300 0.027 0.000 1.161 142 R HN 0.371 nan 8.270 nan 0.000 0.446 143 V N 4.899 124.818 119.914 0.009 0.000 2.417 143 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 143 V C 0.309 176.404 176.094 0.001 0.000 1.024 143 V CA -0.679 61.623 62.300 0.003 0.000 0.861 143 V CB 1.733 33.554 31.823 -0.003 0.000 0.985 143 V HN 0.593 nan 8.190 nan 0.000 0.436 144 I N 4.946 125.516 120.570 -0.000 0.000 2.411 144 I HA 0.445 4.614 4.170 -0.000 0.000 0.284 144 I C -0.595 175.518 176.117 -0.007 0.000 1.012 144 I CA -0.439 60.857 61.300 -0.006 0.000 1.119 144 I CB 1.603 39.597 38.000 -0.008 0.000 1.261 144 I HN 0.539 nan 8.210 nan 0.000 0.448 145 N N 6.789 125.486 118.700 -0.005 0.000 2.430 145 N HA 0.441 5.181 4.740 -0.000 0.000 0.292 145 N C -0.591 174.919 175.510 0.000 0.000 1.051 145 N CA -0.576 52.478 53.050 0.006 0.000 0.917 145 N CB 2.319 40.822 38.487 0.027 0.000 1.164 145 N HN 0.346 nan 8.380 nan 0.000 0.484 146 I N 1.869 122.441 120.570 0.003 0.000 2.291 146 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 146 I C 1.415 177.555 176.117 0.039 0.000 1.064 146 I CA -0.219 61.080 61.300 -0.002 0.000 1.269 146 I CB -0.171 37.815 38.000 -0.023 0.000 1.418 146 I HN 0.496 nan 8.210 nan 0.000 0.485 147 G N 4.411 113.262 108.800 0.086 0.000 2.975 147 G HA2 0.504 4.464 3.960 -0.000 0.000 0.159 147 G HA3 0.504 4.464 3.960 -0.000 0.000 0.159 147 G C -0.461 174.530 174.900 0.152 0.000 1.525 147 G CA -0.178 45.063 45.100 0.234 0.000 1.075 147 G HN 0.550 nan 8.290 nan 0.000 0.574 148 S N -3.162 112.683 115.700 0.242 0.000 2.580 148 S HA 0.179 4.649 4.470 -0.000 0.000 0.281 148 S C 0.319 175.025 174.600 0.177 0.000 1.129 148 S CA 0.096 58.373 58.200 0.128 0.000 0.862 148 S CB 1.300 64.523 63.200 0.038 0.000 1.090 148 S HN 0.946 nan 8.310 nan 0.000 0.451 149 V N 4.138 124.139 119.914 0.145 0.000 2.913 149 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 149 V C 2.374 178.582 176.094 0.191 0.000 1.098 149 V CA 2.698 65.112 62.300 0.191 0.000 1.121 149 V CB -0.834 31.121 31.823 0.220 0.000 0.714 149 V HN 1.005 nan 8.190 nan 0.000 0.487 150 A N 0.036 122.930 122.820 0.124 0.000 2.024 150 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 150 A C 2.209 179.814 177.584 0.035 0.000 1.164 150 A CA 1.644 53.748 52.037 0.112 0.000 0.643 150 A CB -0.954 18.159 19.000 0.189 0.000 0.806 150 A HN 0.663 nan 8.150 nan 0.000 0.451 151 G N -1.167 107.615 108.800 -0.030 0.000 2.813 151 G HA2 0.180 4.140 3.960 -0.000 0.000 0.209 151 G HA3 0.180 4.140 3.960 -0.000 0.000 0.209 151 G C 1.249 176.171 174.900 0.037 0.000 1.150 151 G CA 0.798 45.831 45.100 -0.111 0.000 0.785 151 G HN 0.485 nan 8.290 nan 0.000 0.535 152 I N -0.510 120.141 120.570 0.136 0.000 3.132 152 I HA 0.142 4.312 4.170 -0.000 0.000 0.255 152 I C 1.412 177.611 176.117 0.138 0.000 1.118 152 I CA 0.069 61.463 61.300 0.156 0.000 1.463 152 I CB 0.228 38.340 38.000 0.186 0.000 1.356 152 I HN 0.082 nan 8.210 nan 0.000 0.463 153 S N 1.057 116.864 115.700 0.178 0.000 2.548 153 S HA 0.336 4.806 4.470 -0.000 0.000 0.277 153 S C 1.058 175.727 174.600 0.114 0.000 1.315 153 S CA 0.081 58.370 58.200 0.149 0.000 1.050 153 S CB 1.540 64.879 63.200 0.232 0.000 0.918 153 S HN 0.294 nan 8.310 nan 0.000 0.497 154 A N 5.464 128.324 122.820 0.067 0.000 2.066 154 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 154 A C 1.158 178.776 177.584 0.057 0.000 1.157 154 A CA 0.550 52.623 52.037 0.060 0.000 0.670 154 A CB -0.540 18.486 19.000 0.043 0.000 0.804 154 A HN 0.848 nan 8.150 nan 0.000 0.453 155 M N 1.471 121.102 119.600 0.052 0.000 2.513 155 M HA 0.126 4.606 4.480 -0.000 0.000 0.341 155 M C 0.739 177.103 176.300 0.107 0.000 1.689 155 M CA 0.046 55.382 55.300 0.060 0.000 1.202 155 M CB 0.185 32.779 32.600 -0.010 0.000 1.996 155 M HN 0.323 nan 8.290 nan 0.000 0.458 156 G N 3.569 112.391 108.800 0.037 0.000 2.370 156 G HA2 0.188 4.148 3.960 -0.000 0.000 0.272 156 G HA3 0.188 4.148 3.960 -0.000 0.000 0.272 156 G C -0.154 174.729 174.900 -0.028 0.000 1.208 156 G CA -0.515 44.555 45.100 -0.050 0.000 0.856 156 G HN 0.776 nan 8.290 nan 0.000 0.500 157 E N 1.159 121.323 120.200 -0.061 0.000 3.565 157 E HA 0.241 4.591 4.350 -0.000 0.000 0.475 157 E C 0.809 177.351 176.600 -0.097 0.000 0.425 157 E CA -0.357 56.014 56.400 -0.048 0.000 2.837 157 E CB 0.500 30.165 29.700 -0.058 0.000 2.245 157 E HN 0.549 nan 8.360 nan 0.000 0.509 158 Q N -0.414 119.339 119.800 -0.079 0.000 2.931 158 Q HA 0.520 4.860 4.340 -0.000 0.000 0.198 158 Q C -0.929 175.001 176.000 -0.115 0.000 1.137 158 Q CA 0.266 56.029 55.803 -0.066 0.000 0.590 158 Q CB 0.114 28.845 28.738 -0.012 0.000 4.856 158 Q HN 0.576 nan 8.270 nan 0.000 0.348 159 A N -0.350 122.450 122.820 -0.032 0.000 2.303 159 A HA -0.226 4.093 4.320 -0.000 0.000 0.286 159 A C -0.096 177.451 177.584 -0.062 0.000 1.429 159 A CA 0.507 52.530 52.037 -0.023 0.000 0.738 159 A CB -2.015 16.941 19.000 -0.073 0.000 1.149 159 A HN 0.649 nan 8.150 nan 0.000 0.364 160 Y N -0.705 119.571 120.300 -0.040 0.000 2.574 160 Y HA 0.076 4.625 4.550 -0.000 0.000 0.294 160 Y C 2.286 177.899 175.900 -0.478 0.000 1.142 160 Y CA 2.007 60.075 58.100 -0.053 0.000 1.314 160 Y CB -0.029 38.555 38.460 0.207 0.000 0.991 160 Y HN 0.821 nan 8.280 nan 0.000 0.555 161 A N -1.825 120.530 122.820 -0.776 0.000 2.030 161 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 161 A C 1.825 179.134 177.584 -0.459 0.000 1.164 161 A CA 0.435 51.677 52.037 -1.325 0.000 0.697 161 A CB -0.813 17.295 19.000 -1.486 0.000 0.827 161 A HN 0.496 nan 8.150 nan 0.000 0.457 162 Y N 0.986 121.089 120.300 -0.329 0.000 2.109 162 Y HA -0.021 4.529 4.550 -0.000 0.000 0.285 162 Y C 2.465 178.277 175.900 -0.146 0.000 1.131 162 Y CA 1.619 59.608 58.100 -0.185 0.000 1.121 162 Y CB -0.878 37.503 38.460 -0.132 0.000 0.987 162 Y HN 0.238 nan 8.280 nan 0.000 0.495 163 G N 0.387 109.122 108.800 -0.108 0.000 2.553 163 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.218 163 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.218 163 G C -0.508 174.284 174.900 -0.179 0.000 1.195 163 G CA 1.284 46.297 45.100 -0.145 0.000 0.779 163 G HN 0.370 nan 8.290 nan 0.000 0.577 164 P HA -0.139 nan 4.420 nan 0.000 0.216 164 P C 2.444 179.678 177.300 -0.109 0.000 1.153 164 P CA 2.343 65.418 63.100 -0.041 0.000 0.858 164 P CB -0.247 31.509 31.700 0.093 0.000 0.789 165 S N -1.028 114.571 115.700 -0.169 0.000 2.382 165 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 165 S C 1.897 176.338 174.600 -0.265 0.000 1.027 165 S CA 1.049 59.144 58.200 -0.176 0.000 0.991 165 S CB -0.830 62.270 63.200 -0.168 0.000 0.823 165 S HN -0.027 nan 8.310 nan 0.000 0.469 166 K N 1.711 121.860 120.400 -0.420 0.000 2.155 166 K HA 0.285 4.605 4.320 -0.000 0.000 0.203 166 K C 2.489 178.659 176.600 -0.716 0.000 1.052 166 K CA 1.132 57.099 56.287 -0.533 0.000 0.948 166 K CB -1.138 30.986 32.500 -0.627 0.000 0.728 166 K HN 0.505 nan 8.250 nan 0.000 0.448 167 A N 1.550 124.070 122.820 -0.501 0.000 1.902 167 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 167 A C 2.402 179.863 177.584 -0.206 0.000 1.181 167 A CA 2.048 53.868 52.037 -0.362 0.000 0.623 167 A CB -0.572 18.338 19.000 -0.151 0.000 0.818 167 A HN 0.277 nan 8.150 nan 0.000 0.443 168 A N -0.280 122.448 122.820 -0.152 0.000 1.902 168 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 168 A C 2.158 179.707 177.584 -0.058 0.000 1.181 168 A CA 1.513 53.504 52.037 -0.076 0.000 0.623 168 A CB -0.588 18.379 19.000 -0.055 0.000 0.818 168 A HN 0.522 nan 8.150 nan 0.000 0.443 169 L N -0.351 120.814 121.223 -0.098 0.000 2.012 169 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 169 L C 2.326 179.247 176.870 0.086 0.000 1.073 169 L CA 2.621 57.449 54.840 -0.020 0.000 0.748 169 L CB -1.150 40.882 42.059 -0.046 0.000 0.891 169 L HN 0.642 nan 8.230 nan 0.000 0.431 170 H N -1.305 117.749 119.070 -0.027 0.000 2.353 170 H HA -0.217 4.339 4.556 -0.000 0.000 0.300 170 H C 2.249 177.570 175.328 -0.011 0.000 1.090 170 H CA 1.235 57.270 56.048 -0.021 0.000 1.327 170 H CB 0.242 29.989 29.762 -0.025 0.000 1.383 170 H HN 0.341 nan 8.280 nan 0.000 0.508 171 Q N 1.419 121.284 119.800 0.109 0.000 2.046 171 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 171 Q C 2.321 178.349 176.000 0.046 0.000 0.975 171 Q CA 1.062 56.899 55.803 0.057 0.000 0.836 171 Q CB -0.407 28.348 28.738 0.028 0.000 0.896 171 Q HN 0.384 nan 8.270 nan 0.000 0.428 172 L N 0.118 121.368 121.223 0.046 0.000 2.013 172 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 172 L C 2.077 178.992 176.870 0.075 0.000 1.073 172 L CA 2.476 57.352 54.840 0.060 0.000 0.753 172 L CB -1.061 41.042 42.059 0.073 0.000 0.890 172 L HN 0.213 nan 8.230 nan 0.000 0.432 173 S N -0.463 115.281 115.700 0.072 0.000 2.370 173 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 173 S C 1.961 176.582 174.600 0.034 0.000 1.033 173 S CA 1.521 59.754 58.200 0.054 0.000 1.011 173 S CB -0.373 62.857 63.200 0.050 0.000 0.852 173 S HN 0.493 nan 8.310 nan 0.000 0.457 174 R N 0.581 121.100 120.500 0.032 0.000 2.075 174 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 174 R C 2.432 178.741 176.300 0.015 0.000 1.126 174 R CA 1.386 57.495 56.100 0.015 0.000 0.963 174 R CB -0.364 29.945 30.300 0.015 0.000 0.858 174 R HN 0.397 nan 8.270 nan 0.000 0.435 175 M N 0.436 120.052 119.600 0.027 0.000 2.086 175 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 175 M C 2.203 178.524 176.300 0.035 0.000 1.067 175 M CA 1.675 56.992 55.300 0.028 0.000 1.116 175 M CB -0.268 32.350 32.600 0.031 0.000 1.348 175 M HN 0.111 nan 8.290 nan 0.000 0.407 176 L N -0.337 120.917 121.223 0.052 0.000 2.093 176 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 176 L C 2.862 179.744 176.870 0.019 0.000 1.085 176 L CA 0.967 55.837 54.840 0.050 0.000 0.755 176 L CB -0.932 41.166 42.059 0.065 0.000 0.904 176 L HN 0.311 nan 8.230 nan 0.000 0.435 177 A N 0.373 123.199 122.820 0.010 0.000 1.892 177 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 177 A C 2.316 179.891 177.584 -0.015 0.000 1.188 177 A CA 2.254 54.286 52.037 -0.007 0.000 0.631 177 A CB -0.453 18.538 19.000 -0.014 0.000 0.822 177 A HN 0.231 nan 8.150 nan 0.000 0.447 178 K N 0.075 120.468 120.400 -0.011 0.000 2.057 178 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 178 K C 2.010 178.601 176.600 -0.015 0.000 1.049 178 K CA 1.917 58.194 56.287 -0.016 0.000 0.931 178 K CB -0.281 32.212 32.500 -0.010 0.000 0.714 178 K HN 0.618 nan 8.250 nan 0.000 0.440 179 E N -0.588 119.609 120.200 -0.005 0.000 2.072 179 E HA -0.120 4.229 4.350 -0.000 0.000 0.190 179 E C 1.074 177.663 176.600 -0.018 0.000 0.982 179 E CA 0.857 57.254 56.400 -0.004 0.000 0.803 179 E CB 0.155 29.863 29.700 0.014 0.000 0.755 179 E HN 0.161 nan 8.360 nan 0.000 0.453 180 L N 0.733 121.944 121.223 -0.020 0.000 2.567 180 L HA 0.017 4.357 4.340 -0.000 0.000 0.225 180 L C 2.232 179.069 176.870 -0.055 0.000 1.119 180 L CA 0.423 55.243 54.840 -0.032 0.000 0.871 180 L CB -0.649 41.397 42.059 -0.021 0.000 1.036 180 L HN 0.090 nan 8.230 nan 0.000 0.459 181 V N 0.971 120.852 119.914 -0.055 0.000 2.324 181 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 181 V C 2.277 178.287 176.094 -0.140 0.000 1.060 181 V CA 2.224 64.482 62.300 -0.070 0.000 1.042 181 V CB -0.435 31.354 31.823 -0.057 0.000 0.650 181 V HN 0.502 nan 8.190 nan 0.000 0.450 182 G N -1.589 107.119 108.800 -0.152 0.000 2.598 182 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.215 182 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.215 182 G C 1.241 175.916 174.900 -0.375 0.000 1.131 182 G CA 0.512 45.474 45.100 -0.231 0.000 0.785 182 G HN 0.634 nan 8.290 nan 0.000 0.539 183 E N 0.405 120.443 120.200 -0.269 0.000 2.463 183 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 183 E C -0.085 176.434 176.600 -0.135 0.000 1.041 183 E CA -0.418 55.864 56.400 -0.196 0.000 0.879 183 E CB 0.059 29.718 29.700 -0.069 0.000 0.997 183 E HN 0.520 nan 8.360 nan 0.000 0.478 184 H N -0.749 118.326 119.070 0.008 0.000 2.819 184 H HA -0.169 4.387 4.556 -0.000 0.000 0.315 184 H C -0.437 174.896 175.328 0.008 0.000 1.242 184 H CA 0.775 56.830 56.048 0.012 0.000 1.157 184 H CB -2.338 27.433 29.762 0.016 0.000 1.451 184 H HN 0.254 nan 8.280 nan 0.000 0.430 185 I N 1.715 122.316 120.570 0.051 0.000 2.420 185 I HA 0.145 4.315 4.170 -0.000 0.000 0.282 185 I C 0.105 176.232 176.117 0.018 0.000 1.019 185 I CA -0.559 60.761 61.300 0.034 0.000 1.130 185 I CB 1.256 39.263 38.000 0.011 0.000 1.262 185 I HN 0.009 nan 8.210 nan 0.000 0.454 186 N N 5.299 124.014 118.700 0.026 0.000 2.518 186 N HA 0.427 5.167 4.740 -0.000 0.000 0.283 186 N C -0.696 174.816 175.510 0.004 0.000 1.119 186 N CA -0.316 52.741 53.050 0.012 0.000 0.983 186 N CB 2.415 40.914 38.487 0.020 0.000 1.139 186 N HN 0.352 nan 8.380 nan 0.000 0.465 187 V N 1.968 121.879 119.914 -0.005 0.000 2.525 187 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 187 V C -1.359 174.727 176.094 -0.013 0.000 1.034 187 V CA -0.605 61.692 62.300 -0.005 0.000 0.863 187 V CB 1.126 32.949 31.823 0.000 0.000 0.999 187 V HN 0.607 nan 8.190 nan 0.000 0.423 188 N N 3.795 122.486 118.700 -0.016 0.000 2.357 188 N HA 0.675 5.415 4.740 -0.000 0.000 0.284 188 N C -1.516 173.970 175.510 -0.040 0.000 1.236 188 N CA -0.378 52.653 53.050 -0.032 0.000 0.774 188 N CB 2.489 40.958 38.487 -0.030 0.000 1.534 188 N HN 0.543 nan 8.380 nan 0.000 0.478 189 V N 1.735 121.605 119.914 -0.073 0.000 2.495 189 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 189 V C 0.091 176.116 176.094 -0.115 0.000 1.031 189 V CA -0.692 61.548 62.300 -0.099 0.000 0.871 189 V CB 1.731 33.442 31.823 -0.187 0.000 0.988 189 V HN 0.504 nan 8.190 nan 0.000 0.432 190 I N 3.934 124.452 120.570 -0.086 0.000 2.304 190 I HA 0.549 4.718 4.170 -0.000 0.000 0.291 190 I C 0.495 176.567 176.117 -0.075 0.000 1.018 190 I CA -0.292 60.959 61.300 -0.082 0.000 1.260 190 I CB 1.508 39.462 38.000 -0.076 0.000 1.390 190 I HN 0.693 nan 8.210 nan 0.000 0.475 191 A N 9.111 131.885 122.820 -0.077 0.000 2.540 191 A HA 0.631 4.951 4.320 -0.000 0.000 0.340 191 A C -2.575 175.037 177.584 0.046 0.000 1.424 191 A CA -1.509 50.517 52.037 -0.019 0.000 0.940 191 A CB -0.293 18.662 19.000 -0.075 0.000 1.149 191 A HN 0.317 nan 8.150 nan 0.000 0.505 192 P HA 0.375 nan 4.420 nan 0.000 0.277 192 P C 0.832 178.219 177.300 0.146 0.000 1.240 192 P CA 0.039 63.224 63.100 0.142 0.000 0.798 192 P CB 1.345 33.071 31.700 0.043 0.000 0.979 193 G N 1.914 110.813 108.800 0.166 0.000 2.928 193 G HA2 0.168 4.128 3.960 -0.000 0.000 0.163 193 G HA3 0.168 4.128 3.960 -0.000 0.000 0.163 193 G C -0.268 174.569 174.900 -0.105 0.000 1.573 193 G CA -0.397 44.671 45.100 -0.054 0.000 1.084 193 G HN 0.319 nan 8.290 nan 0.000 0.569 194 R N -0.057 120.224 120.500 -0.365 0.000 2.370 194 R HA 0.333 4.673 4.340 -0.000 0.000 0.309 194 R C -1.405 174.476 176.300 -0.699 0.000 1.059 194 R CA 0.218 55.928 56.100 -0.651 0.000 0.981 194 R CB -0.053 29.599 30.300 -1.080 0.000 0.972 194 R HN 0.266 nan 8.270 nan 0.000 0.437 195 F N 3.393 123.041 119.950 -0.504 0.000 2.576 195 F HA 0.372 4.899 4.527 -0.000 0.000 0.313 195 F C -1.643 173.975 175.800 -0.303 0.000 1.078 195 F CA -2.368 55.466 58.000 -0.277 0.000 0.921 195 F CB 2.147 41.065 39.000 -0.137 0.000 1.232 195 F HN 0.353 nan 8.300 nan 0.000 0.459 196 P HA 0.188 nan 4.420 nan 0.000 0.267 196 P C -0.819 176.552 177.300 0.119 0.000 1.205 196 P CA 0.157 63.392 63.100 0.224 0.000 0.765 196 P CB 1.230 33.117 31.700 0.312 0.000 0.828 197 S N 2.160 117.906 115.700 0.075 0.000 2.727 197 S HA 0.352 4.821 4.470 -0.000 0.000 0.278 197 S C 0.955 175.588 174.600 0.054 0.000 1.186 197 S CA -0.933 57.294 58.200 0.046 0.000 0.836 197 S CB 1.555 64.757 63.200 0.003 0.000 1.186 197 S HN 0.326 nan 8.310 nan 0.000 0.499 198 R N -0.288 120.235 120.500 0.039 0.000 2.092 198 R HA 0.053 4.393 4.340 -0.000 0.000 0.231 198 R C 2.093 178.424 176.300 0.052 0.000 1.119 198 R CA 1.749 57.876 56.100 0.044 0.000 0.970 198 R CB -0.615 29.702 30.300 0.028 0.000 0.864 198 R HN 0.777 nan 8.270 nan 0.000 0.440 199 M N -0.592 119.021 119.600 0.021 0.000 2.279 199 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 199 M C 1.747 178.103 176.300 0.094 0.000 1.062 199 M CA 2.047 57.355 55.300 0.014 0.000 1.099 199 M CB 0.106 32.670 32.600 -0.059 0.000 1.394 199 M HN 0.193 nan 8.290 nan 0.000 0.426 200 T N -3.533 111.049 114.554 0.046 0.000 3.044 200 T HA 0.183 4.532 4.350 -0.000 0.000 0.260 200 T C 1.550 176.290 174.700 0.065 0.000 1.019 200 T CA -0.379 61.715 62.100 -0.010 0.000 0.921 200 T CB -0.062 68.683 68.868 -0.206 0.000 1.053 200 T HN 0.257 nan 8.240 nan 0.000 0.533 201 R N 1.368 121.957 120.500 0.148 0.000 2.159 201 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 201 R C 2.465 178.824 176.300 0.099 0.000 1.131 201 R CA 1.804 57.986 56.100 0.136 0.000 0.982 201 R CB -0.365 30.005 30.300 0.116 0.000 0.868 201 R HN 0.768 nan 8.270 nan 0.000 0.453 202 H N -0.680 118.425 119.070 0.058 0.000 2.423 202 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 202 H C 1.938 177.293 175.328 0.044 0.000 1.075 202 H CA 1.204 57.271 56.048 0.033 0.000 1.342 202 H CB -0.503 29.265 29.762 0.010 0.000 1.395 202 H HN 0.246 nan 8.280 nan 0.000 0.530 203 I N 1.378 121.654 120.570 -0.490 0.000 2.286 203 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 203 I C 2.976 179.012 176.117 -0.134 0.000 1.104 203 I CA 0.975 62.136 61.300 -0.232 0.000 1.397 203 I CB -0.386 37.545 38.000 -0.114 0.000 1.072 203 I HN 0.288 nan 8.210 nan 0.000 0.417 204 A N 0.923 123.684 122.820 -0.098 0.000 2.015 204 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 204 A C 1.939 179.425 177.584 -0.164 0.000 1.163 204 A CA 1.565 53.455 52.037 -0.244 0.000 0.646 204 A CB -0.482 18.444 19.000 -0.124 0.000 0.806 204 A HN 0.424 nan 8.150 nan 0.000 0.448 205 N N -0.084 118.569 118.700 -0.078 0.000 2.392 205 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 205 N C -0.319 175.160 175.510 -0.051 0.000 1.066 205 N CA 0.393 53.413 53.050 -0.051 0.000 0.895 205 N CB 0.058 38.540 38.487 -0.008 0.000 0.988 205 N HN 0.427 nan 8.380 nan 0.000 0.457 206 D N 1.134 121.501 120.400 -0.055 0.000 2.359 206 D HA 0.208 4.848 4.640 -0.000 0.000 0.230 206 D C -1.751 174.504 176.300 -0.075 0.000 1.118 206 D CA -2.250 51.722 54.000 -0.045 0.000 0.844 206 D CB 1.863 42.652 40.800 -0.018 0.000 1.059 206 D HN -0.080 nan 8.370 nan 0.000 0.493 207 P HA -0.146 nan 4.420 nan 0.000 0.216 207 P C 0.990 178.245 177.300 -0.074 0.000 1.150 207 P CA 1.125 64.175 63.100 -0.083 0.000 0.837 207 P CB 0.463 32.125 31.700 -0.063 0.000 0.786 208 Q N -0.774 118.996 119.800 -0.050 0.000 2.083 208 Q HA 0.022 4.361 4.340 -0.000 0.000 0.198 208 Q C 2.278 178.258 176.000 -0.033 0.000 0.969 208 Q CA 1.765 57.547 55.803 -0.036 0.000 0.838 208 Q CB -1.442 27.284 28.738 -0.020 0.000 0.900 208 Q HN 0.138 nan 8.270 nan 0.000 0.436 209 A N 0.279 123.080 122.820 -0.032 0.000 1.898 209 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 209 A C 2.031 179.592 177.584 -0.039 0.000 1.181 209 A CA 1.027 53.051 52.037 -0.021 0.000 0.620 209 A CB -0.788 18.204 19.000 -0.014 0.000 0.819 209 A HN 0.396 nan 8.150 nan 0.000 0.442 210 L N -0.846 120.316 121.223 -0.102 0.000 2.046 210 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 210 L C 2.715 179.495 176.870 -0.149 0.000 1.077 210 L CA 1.785 56.508 54.840 -0.196 0.000 0.747 210 L CB -0.324 41.543 42.059 -0.321 0.000 0.896 210 L HN 0.403 nan 8.230 nan 0.000 0.432 211 E N 0.114 120.252 120.200 -0.103 0.000 2.031 211 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 211 E C 2.107 178.691 176.600 -0.027 0.000 0.994 211 E CA 1.530 57.888 56.400 -0.070 0.000 0.800 211 E CB -0.124 29.544 29.700 -0.054 0.000 0.752 211 E HN 0.526 nan 8.360 nan 0.000 0.447 212 A N 0.786 123.600 122.820 -0.009 0.000 1.933 212 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 212 A C 2.038 179.651 177.584 0.049 0.000 1.175 212 A CA 1.985 54.033 52.037 0.018 0.000 0.628 212 A CB -0.584 18.427 19.000 0.019 0.000 0.814 212 A HN 0.273 nan 8.150 nan 0.000 0.444 213 D N -0.640 119.800 120.400 0.066 0.000 2.097 213 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 213 D C 2.121 178.525 176.300 0.173 0.000 0.984 213 D CA 1.573 55.657 54.000 0.140 0.000 0.826 213 D CB 0.012 40.952 40.800 0.233 0.000 0.973 213 D HN 0.329 nan 8.370 nan 0.000 0.460 214 S N -0.271 115.498 115.700 0.115 0.000 2.399 214 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 214 S C 2.044 176.690 174.600 0.077 0.000 1.022 214 S CA 0.963 59.218 58.200 0.091 0.000 0.983 214 S CB -0.353 62.824 63.200 -0.037 0.000 0.803 214 S HN 0.448 nan 8.310 nan 0.000 0.480 215 A N 1.681 124.534 122.820 0.054 0.000 2.015 215 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 215 A C 2.227 179.853 177.584 0.070 0.000 1.163 215 A CA 1.541 53.606 52.037 0.046 0.000 0.646 215 A CB -0.652 18.364 19.000 0.027 0.000 0.806 215 A HN 0.594 nan 8.150 nan 0.000 0.448 216 S N -0.733 115.033 115.700 0.109 0.000 2.522 216 S HA 0.194 4.664 4.470 -0.000 0.000 0.227 216 S C 0.512 175.246 174.600 0.223 0.000 0.986 216 S CA 0.025 58.317 58.200 0.154 0.000 0.929 216 S CB -0.482 62.837 63.200 0.199 0.000 0.769 216 S HN 0.393 nan 8.310 nan 0.000 0.529 217 I N 2.349 123.039 120.570 0.200 0.000 2.336 217 I HA 0.310 4.479 4.170 -0.000 0.000 0.292 217 I C -1.780 174.407 176.117 0.117 0.000 0.991 217 I CA -2.626 58.810 61.300 0.227 0.000 1.227 217 I CB 1.880 39.991 38.000 0.184 0.000 1.366 217 I HN -0.095 nan 8.210 nan 0.000 0.466 218 P HA -0.159 nan 4.420 nan 0.000 0.217 218 P C 1.505 178.823 177.300 0.029 0.000 1.151 218 P CA 1.602 64.718 63.100 0.027 0.000 0.849 218 P CB 0.141 31.837 31.700 -0.008 0.000 0.787 219 M N -2.720 116.906 119.600 0.043 0.000 2.619 219 M HA 0.127 4.606 4.480 -0.000 0.000 0.251 219 M C 1.065 177.381 176.300 0.028 0.000 1.106 219 M CA 0.995 56.314 55.300 0.031 0.000 1.086 219 M CB -0.526 32.092 32.600 0.031 0.000 1.465 219 M HN 0.063 nan 8.290 nan 0.000 0.506 220 G N 2.778 111.603 108.800 0.042 0.000 2.160 220 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 220 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 220 G C -0.031 174.883 174.900 0.024 0.000 1.008 220 G CA 0.727 45.846 45.100 0.032 0.000 0.724 220 G HN 0.597 nan 8.290 nan 0.000 0.514 221 R N -3.028 117.504 120.500 0.053 0.000 2.712 221 R HA 0.597 4.937 4.340 -0.000 0.000 0.272 221 R C -0.774 175.625 176.300 0.166 0.000 1.032 221 R CA -1.405 54.727 56.100 0.052 0.000 0.874 221 R CB 0.624 30.924 30.300 -0.000 0.000 1.256 221 R HN 0.062 nan 8.270 nan 0.000 0.468 222 W N 0.831 122.032 121.300 -0.165 0.000 2.161 222 W HA 0.480 5.140 4.660 -0.000 0.000 0.344 222 W C 0.982 177.267 176.519 -0.391 0.000 1.262 222 W CA 0.171 57.354 57.345 -0.270 0.000 1.270 222 W CB 0.545 29.871 29.460 -0.224 0.000 1.126 222 W HN 0.842 nan 8.180 nan 0.000 0.598 223 G N 1.720 110.151 108.800 -0.615 0.000 2.491 223 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 223 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 223 G C -0.339 174.318 174.900 -0.405 0.000 1.266 223 G CA -0.725 43.780 45.100 -0.991 0.000 0.844 223 G HN 0.363 nan 8.290 nan 0.000 0.571 224 R N 2.428 122.898 120.500 -0.049 0.000 2.486 224 R HA 0.265 4.605 4.340 -0.000 0.000 0.286 224 R C -1.583 174.878 176.300 0.269 0.000 0.999 224 R CA -1.602 54.565 56.100 0.111 0.000 0.993 224 R CB 1.565 31.904 30.300 0.066 0.000 1.084 224 R HN 0.264 nan 8.270 nan 0.000 0.487 225 P HA -0.262 nan 4.420 nan 0.000 0.216 225 P C 0.779 178.134 177.300 0.093 0.000 1.150 225 P CA 1.303 64.500 63.100 0.162 0.000 0.843 225 P CB 0.185 31.939 31.700 0.090 0.000 0.787 226 E N 0.471 120.714 120.200 0.071 0.000 2.268 226 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 226 E C 1.460 178.082 176.600 0.036 0.000 0.995 226 E CA 1.198 57.614 56.400 0.027 0.000 0.836 226 E CB -0.760 28.948 29.700 0.014 0.000 0.763 226 E HN 0.382 nan 8.360 nan 0.000 0.491 227 E N 0.210 120.470 120.200 0.099 0.000 2.112 227 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 227 E C 1.976 178.631 176.600 0.092 0.000 0.979 227 E CA 1.045 57.512 56.400 0.111 0.000 0.814 227 E CB -0.143 29.663 29.700 0.177 0.000 0.762 227 E HN 0.141 nan 8.360 nan 0.000 0.460 228 M N 1.227 120.876 119.600 0.082 0.000 2.132 228 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 228 M C 2.083 178.332 176.300 -0.085 0.000 1.065 228 M CA 1.549 56.782 55.300 -0.112 0.000 1.122 228 M CB -0.286 32.100 32.600 -0.357 0.000 1.365 228 M HN 0.059 nan 8.290 nan 0.000 0.411 229 A N -0.097 122.690 122.820 -0.055 0.000 1.877 229 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 229 A C 2.400 179.956 177.584 -0.048 0.000 1.186 229 A CA 2.265 54.266 52.037 -0.060 0.000 0.620 229 A CB -1.545 17.415 19.000 -0.067 0.000 0.822 229 A HN 0.642 nan 8.150 nan 0.000 0.443 230 A N -0.542 122.252 122.820 -0.043 0.000 1.908 230 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 230 A C 2.236 179.799 177.584 -0.035 0.000 1.181 230 A CA 1.553 53.555 52.037 -0.058 0.000 0.627 230 A CB -0.606 18.351 19.000 -0.073 0.000 0.818 230 A HN 0.521 nan 8.150 nan 0.000 0.445 231 L N -0.902 120.309 121.223 -0.021 0.000 2.056 231 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 231 L C 2.944 179.811 176.870 -0.005 0.000 1.078 231 L CA 1.425 56.260 54.840 -0.008 0.000 0.749 231 L CB -0.534 41.519 42.059 -0.010 0.000 0.901 231 L HN 0.451 nan 8.230 nan 0.000 0.433 232 A N 0.299 123.104 122.820 -0.025 0.000 1.902 232 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 232 A C 2.076 179.667 177.584 0.012 0.000 1.181 232 A CA 1.688 53.714 52.037 -0.019 0.000 0.623 232 A CB -0.665 18.309 19.000 -0.042 0.000 0.818 232 A HN 0.454 nan 8.150 nan 0.000 0.443 233 I N 0.066 120.648 120.570 0.021 0.000 2.127 233 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 233 I C 2.757 178.948 176.117 0.124 0.000 1.075 233 I CA 1.636 62.975 61.300 0.065 0.000 1.334 233 I CB -0.463 37.572 38.000 0.059 0.000 1.040 233 I HN 0.261 nan 8.210 nan 0.000 0.405 234 S N 0.875 116.657 115.700 0.136 0.000 2.365 234 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 234 S C 2.003 176.679 174.600 0.128 0.000 1.039 234 S CA 1.192 59.516 58.200 0.207 0.000 1.033 234 S CB -0.436 62.857 63.200 0.155 0.000 0.887 234 S HN 0.311 nan 8.310 nan 0.000 0.447 235 L N 1.185 122.452 121.223 0.073 0.000 2.083 235 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 235 L C 2.535 179.432 176.870 0.045 0.000 1.083 235 L CA 1.767 56.633 54.840 0.045 0.000 0.752 235 L CB -1.463 40.607 42.059 0.019 0.000 0.899 235 L HN 0.379 nan 8.230 nan 0.000 0.433 236 A N -1.216 121.635 122.820 0.052 0.000 2.119 236 A HA 0.198 4.517 4.320 -0.000 0.000 0.216 236 A C 1.528 179.147 177.584 0.057 0.000 1.152 236 A CA 0.946 53.012 52.037 0.048 0.000 0.708 236 A CB -0.478 18.549 19.000 0.045 0.000 0.805 236 A HN 0.448 nan 8.150 nan 0.000 0.460 237 G N -1.951 106.894 108.800 0.074 0.000 3.019 237 G HA2 0.351 4.311 3.960 -0.000 0.000 0.152 237 G HA3 0.351 4.311 3.960 -0.000 0.000 0.152 237 G C 0.906 175.830 174.900 0.039 0.000 1.320 237 G CA 0.786 45.926 45.100 0.066 0.000 1.013 237 G HN 0.091 nan 8.290 nan 0.000 0.593 238 T N 1.190 115.747 114.554 0.005 0.000 2.821 238 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 238 T C 2.670 177.348 174.700 -0.037 0.000 1.046 238 T CA 1.673 63.759 62.100 -0.023 0.000 1.139 238 T CB -0.409 68.436 68.868 -0.039 0.000 0.871 238 T HN 0.528 nan 8.240 nan 0.000 0.454 239 A N 1.223 124.020 122.820 -0.038 0.000 1.972 239 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 239 A C 2.420 180.024 177.584 0.033 0.000 1.169 239 A CA 1.662 53.697 52.037 -0.002 0.000 0.635 239 A CB -0.958 18.081 19.000 0.065 0.000 0.810 239 A HN 0.524 nan 8.150 nan 0.000 0.446 240 G N -1.719 107.107 108.800 0.043 0.000 3.042 240 G HA2 0.315 4.275 3.960 -0.000 0.000 0.212 240 G HA3 0.315 4.275 3.960 -0.000 0.000 0.212 240 G C 1.334 176.266 174.900 0.054 0.000 1.166 240 G CA 0.884 46.010 45.100 0.043 0.000 0.767 240 G HN 0.658 nan 8.290 nan 0.000 0.546 241 A N 0.048 122.908 122.820 0.068 0.000 1.969 241 A HA 0.045 4.364 4.320 -0.000 0.000 0.218 241 A C 1.744 179.425 177.584 0.162 0.000 1.169 241 A CA 0.744 52.836 52.037 0.090 0.000 0.635 241 A CB -0.420 18.622 19.000 0.070 0.000 0.810 241 A HN 0.462 nan 8.150 nan 0.000 0.445 242 Y N -0.685 119.614 120.300 -0.002 0.000 2.532 242 Y HA 0.473 5.023 4.550 -0.000 0.000 0.283 242 Y C 0.285 176.185 175.900 -0.001 0.000 1.181 242 Y CA -0.474 57.627 58.100 0.001 0.000 1.256 242 Y CB -0.012 38.444 38.460 -0.007 0.000 1.112 242 Y HN 0.141 nan 8.280 nan 0.000 0.521 243 M N 0.573 120.176 119.600 0.004 0.000 2.294 243 M HA 0.336 4.816 4.480 -0.000 0.000 0.335 243 M C -0.650 175.618 176.300 -0.054 0.000 1.079 243 M CA -0.218 55.051 55.300 -0.051 0.000 0.982 243 M CB 2.091 34.682 32.600 -0.014 0.000 1.651 243 M HN -0.032 nan 8.290 nan 0.000 0.437 244 T N 1.007 115.514 114.554 -0.079 0.000 3.012 244 T HA 0.554 4.904 4.350 -0.000 0.000 0.330 244 T C 0.279 174.944 174.700 -0.059 0.000 1.321 244 T CA 0.571 62.637 62.100 -0.056 0.000 1.067 244 T CB 1.396 70.235 68.868 -0.048 0.000 1.235 244 T HN 0.971 nan 8.240 nan 0.000 0.479 245 G N 3.129 111.903 108.800 -0.043 0.000 2.159 245 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 245 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 245 G C -0.100 174.770 174.900 -0.050 0.000 0.977 245 G CA -0.043 45.033 45.100 -0.040 0.000 0.652 245 G HN 0.780 nan 8.290 nan 0.000 0.531 246 N N -0.211 118.455 118.700 -0.058 0.000 2.529 246 N HA 0.510 5.250 4.740 -0.000 0.000 0.278 246 N C -0.021 175.430 175.510 -0.098 0.000 1.146 246 N CA -0.047 52.961 53.050 -0.071 0.000 0.980 246 N CB 1.737 40.187 38.487 -0.062 0.000 1.124 246 N HN 0.170 nan 8.380 nan 0.000 0.458 247 V N 3.305 123.142 119.914 -0.129 0.000 2.349 247 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 247 V C -0.050 175.934 176.094 -0.185 0.000 1.014 247 V CA -0.547 61.625 62.300 -0.214 0.000 0.826 247 V CB 0.475 32.117 31.823 -0.303 0.000 1.009 247 V HN 0.477 nan 8.190 nan 0.000 0.431 248 I N 6.900 127.375 120.570 -0.158 0.000 2.359 248 I HA 0.378 4.547 4.170 -0.000 0.000 0.284 248 I C -2.438 173.617 176.117 -0.103 0.000 1.018 248 I CA -1.993 59.236 61.300 -0.119 0.000 1.173 248 I CB 1.922 39.878 38.000 -0.074 0.000 1.326 248 I HN 0.375 nan 8.210 nan 0.000 0.462 249 P HA 0.146 nan 4.420 nan 0.000 0.268 249 P C -0.390 176.931 177.300 0.035 0.000 1.205 249 P CA 0.008 63.081 63.100 -0.045 0.000 0.771 249 P CB 0.898 32.524 31.700 -0.123 0.000 0.858 250 I N 3.384 124.017 120.570 0.105 0.000 2.714 250 I HA 0.226 4.396 4.170 -0.000 0.000 0.276 250 I C -0.483 175.779 176.117 0.242 0.000 1.196 250 I CA -0.184 61.219 61.300 0.172 0.000 1.068 250 I CB 0.570 38.672 38.000 0.171 0.000 1.291 250 I HN 0.295 nan 8.210 nan 0.000 0.530 251 D N 3.458 123.970 120.400 0.187 0.000 2.530 251 D HA 0.156 4.796 4.640 -0.000 0.000 0.253 251 D C 1.035 177.418 176.300 0.138 0.000 1.338 251 D CA 0.440 54.536 54.000 0.161 0.000 0.806 251 D CB 0.434 41.376 40.800 0.236 0.000 1.160 251 D HN 0.574 nan 8.370 nan 0.000 0.514 252 G N 0.586 109.452 108.800 0.110 0.000 2.179 252 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.257 252 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.257 252 G C 1.237 176.197 174.900 0.100 0.000 1.010 252 G CA 0.755 45.907 45.100 0.087 0.000 0.736 252 G HN 1.468 nan 8.290 nan 0.000 0.513 253 G N -1.833 107.042 108.800 0.124 0.000 2.141 253 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 253 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 253 G C 0.918 175.772 174.900 -0.076 0.000 0.982 253 G CA 0.812 45.906 45.100 -0.011 0.000 0.662 253 G HN 1.355 nan 8.290 nan 0.000 0.527 254 F N 1.738 121.666 119.950 -0.037 0.000 2.161 254 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 254 F C 2.564 178.343 175.800 -0.035 0.000 1.089 254 F CA 2.552 60.538 58.000 -0.023 0.000 1.282 254 F CB -0.177 38.842 39.000 0.032 0.000 1.010 254 F HN 0.578 nan 8.300 nan 0.000 0.485 255 H N -1.159 118.011 119.070 0.165 0.000 2.489 255 H HA -0.015 4.541 4.556 -0.000 0.000 0.293 255 H C 0.937 176.259 175.328 -0.010 0.000 1.066 255 H CA 0.876 56.977 56.048 0.089 0.000 1.305 255 H CB -0.902 28.919 29.762 0.100 0.000 1.386 255 H HN 0.267 nan 8.280 nan 0.000 0.551 256 L N 0.000 120.894 121.223 -0.548 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.630 54.840 -0.349 0.000 0.813 256 L CB 0.000 41.833 42.059 -0.377 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502