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 1g0u_1_Q DATA FIRST_RESID 10 DATA SEQUENCE RALSIFSPDG HIFQVEYALE AVKRGTCAVG VKGKNCVVLG CERRSTLKLQ DATA SEQUENCE DTITPSKVSK IDSHVVLSFS GLNADSRILI EKARVEAQSH RLTLEDPVTV DATA SEQUENCE EYLTRYVAGV QQRYTQSGGV RPFGVSTLIA GFDRDEPKLY QTEPSGIYSS DATA SEQUENCE WSAQTIGRNS KTVREFLEKN EXPPATVEEC VKLTVRSLLE VVQTXXGAKN DATA SEQUENCE IEITVVKPDS DIVALSSEEI NQYVTQIEQE KQEQ 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.281 176.300 -0.031 0.000 0.893 10 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 10 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 11 A N 2.686 125.487 122.820 -0.031 0.000 2.473 11 A HA 0.526 4.846 4.320 -0.000 0.000 0.282 11 A C 1.110 178.673 177.584 -0.035 0.000 1.163 11 A CA -0.064 51.948 52.037 -0.042 0.000 0.827 11 A CB -0.332 18.643 19.000 -0.041 0.000 1.098 11 A HN 0.876 nan 8.150 nan 0.000 0.515 12 L N 2.132 123.329 121.223 -0.042 0.000 2.130 12 L HA 0.042 4.382 4.340 -0.000 0.000 0.200 12 L C 1.121 177.965 176.870 -0.042 0.000 1.075 12 L CA 0.487 55.310 54.840 -0.027 0.000 0.768 12 L CB -0.395 41.650 42.059 -0.022 0.000 0.933 12 L HN 0.529 nan 8.230 nan 0.000 0.451 13 S N 2.169 117.824 115.700 -0.076 0.000 2.416 13 S HA 0.450 4.920 4.470 -0.000 0.000 0.302 13 S C -0.068 174.419 174.600 -0.188 0.000 1.120 13 S CA -0.273 57.853 58.200 -0.122 0.000 1.067 13 S CB -0.284 62.840 63.200 -0.128 0.000 1.057 13 S HN 0.206 nan 8.310 nan 0.000 0.518 14 I N -1.208 119.252 120.570 -0.183 0.000 3.145 14 I HA 0.725 4.895 4.170 -0.000 0.000 0.313 14 I C -0.900 175.073 176.117 -0.239 0.000 1.122 14 I CA -1.366 59.804 61.300 -0.217 0.000 0.987 14 I CB 1.110 39.070 38.000 -0.066 0.000 1.236 14 I HN 0.142 nan 8.210 nan 0.000 0.453 15 F N 1.639 121.542 119.950 -0.079 0.000 2.406 15 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 15 F C 1.025 176.748 175.800 -0.128 0.000 1.153 15 F CA -0.016 57.913 58.000 -0.119 0.000 1.218 15 F CB 1.404 40.352 39.000 -0.086 0.000 1.215 15 F HN 0.696 nan 8.300 nan 0.000 0.570 16 S N 0.538 116.265 115.700 0.044 0.000 2.677 16 S HA 0.526 4.996 4.470 -0.000 0.000 0.304 16 S C -2.306 172.294 174.600 -0.000 0.000 1.108 16 S CA -1.460 56.707 58.200 -0.055 0.000 0.944 16 S CB 1.822 64.763 63.200 -0.431 0.000 1.127 16 S HN 0.281 nan 8.310 nan 0.000 0.511 17 P HA -0.077 nan 4.420 nan 0.000 0.222 17 P C 0.379 177.686 177.300 0.012 0.000 1.142 17 P CA 1.170 64.284 63.100 0.024 0.000 0.788 17 P CB -0.116 31.613 31.700 0.048 0.000 0.767 18 D N -2.758 117.653 120.400 0.018 0.000 2.369 18 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 18 D C 1.012 177.399 176.300 0.144 0.000 1.077 18 D CA 0.426 54.463 54.000 0.062 0.000 0.842 18 D CB -0.212 40.611 40.800 0.037 0.000 0.947 18 D HN 0.142 nan 8.370 nan 0.000 0.509 19 G N 1.151 109.981 108.800 0.050 0.000 2.248 19 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 19 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 19 G C -0.403 174.480 174.900 -0.029 0.000 1.085 19 G CA -0.280 44.792 45.100 -0.048 0.000 0.845 19 G HN 0.544 nan 8.290 nan 0.000 0.494 20 H N -1.334 117.686 119.070 -0.083 0.000 2.865 20 H HA 0.518 5.074 4.556 -0.000 0.000 0.372 20 H C -0.198 174.978 175.328 -0.253 0.000 1.173 20 H CA -0.868 55.080 56.048 -0.167 0.000 1.147 20 H CB 2.119 31.673 29.762 -0.347 0.000 1.805 20 H HN 0.138 nan 8.280 nan 0.000 0.553 21 I N 2.974 123.466 120.570 -0.131 0.000 2.347 21 I HA 0.001 4.171 4.170 -0.000 0.000 0.283 21 I C 0.557 176.550 176.117 -0.207 0.000 1.058 21 I CA -0.353 60.812 61.300 -0.225 0.000 1.202 21 I CB 0.363 38.219 38.000 -0.239 0.000 1.386 21 I HN 0.445 nan 8.210 nan 0.000 0.475 22 F N 2.913 122.731 119.950 -0.221 0.000 2.043 22 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 22 F C 2.535 177.906 175.800 -0.715 0.000 1.118 22 F CA 1.624 59.265 58.000 -0.599 0.000 1.202 22 F CB -0.494 38.090 39.000 -0.692 0.000 0.965 22 F HN 0.511 nan 8.300 nan 0.000 0.482 23 Q N 0.114 119.788 119.800 -0.210 0.000 2.173 23 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 23 Q C 2.533 178.521 176.000 -0.019 0.000 0.989 23 Q CA 1.734 57.484 55.803 -0.087 0.000 0.872 23 Q CB -1.022 27.699 28.738 -0.028 0.000 0.909 23 Q HN 0.340 nan 8.270 nan 0.000 0.420 24 V N 0.544 120.435 119.914 -0.039 0.000 2.307 24 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 24 V C 2.227 178.358 176.094 0.063 0.000 1.045 24 V CA 1.822 64.130 62.300 0.014 0.000 1.024 24 V CB -0.455 31.360 31.823 -0.013 0.000 0.651 24 V HN 0.244 nan 8.190 nan 0.000 0.449 25 E N -0.370 119.864 120.200 0.056 0.000 2.058 25 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 25 E C 2.128 178.895 176.600 0.279 0.000 0.997 25 E CA 1.605 58.103 56.400 0.163 0.000 0.801 25 E CB -0.314 29.514 29.700 0.215 0.000 0.746 25 E HN 0.656 nan 8.360 nan 0.000 0.450 26 Y N -0.078 120.307 120.300 0.142 0.000 2.293 26 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 26 Y C 2.181 178.125 175.900 0.073 0.000 1.137 26 Y CA 0.581 58.737 58.100 0.093 0.000 1.202 26 Y CB -1.313 37.193 38.460 0.076 0.000 0.990 26 Y HN 0.087 nan 8.280 nan 0.000 0.537 27 A N 0.490 123.441 122.820 0.218 0.000 1.892 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 27 A C 2.412 180.076 177.584 0.133 0.000 1.188 27 A CA 1.709 53.836 52.037 0.149 0.000 0.631 27 A CB -1.194 17.875 19.000 0.116 0.000 0.822 27 A HN 0.445 nan 8.150 nan 0.000 0.447 28 L N -0.618 120.685 121.223 0.134 0.000 2.043 28 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 28 L C 2.701 179.627 176.870 0.094 0.000 1.075 28 L CA 1.457 56.361 54.840 0.107 0.000 0.752 28 L CB -0.579 41.547 42.059 0.111 0.000 0.891 28 L HN 0.355 nan 8.230 nan 0.000 0.432 29 E N 0.134 120.402 120.200 0.113 0.000 2.097 29 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 29 E C 2.301 178.932 176.600 0.052 0.000 1.000 29 E CA 1.530 57.973 56.400 0.072 0.000 0.804 29 E CB -0.335 29.399 29.700 0.057 0.000 0.740 29 E HN 0.505 nan 8.360 nan 0.000 0.454 30 A N 0.870 123.731 122.820 0.068 0.000 1.978 30 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 30 A C 2.612 180.228 177.584 0.053 0.000 1.170 30 A CA 1.418 53.489 52.037 0.058 0.000 0.636 30 A CB -0.551 18.494 19.000 0.075 0.000 0.810 30 A HN 0.144 nan 8.150 nan 0.000 0.448 31 V N 0.198 120.147 119.914 0.058 0.000 2.295 31 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 31 V C 2.427 178.530 176.094 0.014 0.000 1.049 31 V CA 2.364 64.690 62.300 0.044 0.000 1.024 31 V CB -0.701 31.149 31.823 0.044 0.000 0.648 31 V HN 0.575 nan 8.190 nan 0.000 0.447 32 K N 0.158 120.567 120.400 0.015 0.000 2.032 32 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 32 K C 2.343 178.937 176.600 -0.010 0.000 1.048 32 K CA 1.772 58.058 56.287 -0.001 0.000 0.927 32 K CB -0.356 32.149 32.500 0.008 0.000 0.712 32 K HN 0.337 nan 8.250 nan 0.000 0.441 33 R N 1.503 122.003 120.500 -0.001 0.000 2.200 33 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 33 R C 0.723 177.013 176.300 -0.016 0.000 1.127 33 R CA 1.022 57.118 56.100 -0.007 0.000 0.989 33 R CB -0.311 29.990 30.300 0.002 0.000 0.869 33 R HN 0.154 nan 8.270 nan 0.000 0.459 34 G N 0.575 109.365 108.800 -0.017 0.000 2.503 34 G HA2 0.160 4.120 3.960 -0.000 0.000 0.257 34 G HA3 0.160 4.120 3.960 -0.000 0.000 0.257 34 G C -0.112 174.741 174.900 -0.078 0.000 1.214 34 G CA -0.020 45.055 45.100 -0.042 0.000 0.839 34 G HN 0.416 nan 8.290 nan 0.000 0.559 35 T N -1.865 112.624 114.554 -0.107 0.000 2.595 35 T HA 0.069 4.419 4.350 -0.000 0.000 0.339 35 T C 0.759 175.375 174.700 -0.139 0.000 1.059 35 T CA -0.242 61.788 62.100 -0.117 0.000 1.035 35 T CB 0.434 69.225 68.868 -0.129 0.000 1.003 35 T HN 0.658 nan 8.240 nan 0.000 0.540 36 C N 1.252 120.476 119.300 -0.127 0.000 2.398 36 C HA 0.812 5.272 4.460 -0.000 0.000 0.364 36 C C 0.327 175.223 174.990 -0.155 0.000 1.219 36 C CA 0.252 59.191 59.018 -0.131 0.000 2.312 36 C CB -0.577 27.098 27.740 -0.109 0.000 2.428 36 C HN 1.216 nan 8.230 nan 0.000 0.564 37 A N 3.865 126.593 122.820 -0.154 0.000 2.520 37 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 37 A C -1.128 176.377 177.584 -0.131 0.000 1.051 37 A CA -0.389 51.556 52.037 -0.153 0.000 0.690 37 A CB 1.546 20.436 19.000 -0.183 0.000 1.281 37 A HN 1.673 nan 8.150 nan 0.000 0.402 38 V N 0.279 120.125 119.914 -0.113 0.000 3.178 38 V HA 0.955 5.075 4.120 -0.000 0.000 0.302 38 V C -0.355 175.693 176.094 -0.077 0.000 1.262 38 V CA 0.440 62.678 62.300 -0.102 0.000 1.030 38 V CB 2.462 34.227 31.823 -0.096 0.000 1.074 38 V HN 2.047 nan 8.190 nan 0.000 0.438 39 G N 2.342 111.105 108.800 -0.063 0.000 2.766 39 G HA2 0.677 4.637 3.960 -0.000 0.000 0.297 39 G HA3 0.677 4.637 3.960 -0.000 0.000 0.297 39 G C -1.443 173.450 174.900 -0.011 0.000 1.431 39 G CA 0.114 45.193 45.100 -0.036 0.000 1.042 39 G HN 1.657 nan 8.290 nan 0.000 0.542 40 V N -0.563 119.352 119.914 0.002 0.000 2.876 40 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 40 V C -0.593 175.511 176.094 0.017 0.000 1.085 40 V CA -1.339 60.976 62.300 0.025 0.000 0.945 40 V CB 1.950 33.798 31.823 0.042 0.000 1.017 40 V HN 1.008 nan 8.190 nan 0.000 0.428 41 K N 3.317 123.726 120.400 0.015 0.000 2.235 41 K HA 0.808 5.128 4.320 -0.000 0.000 0.266 41 K C 0.296 176.908 176.600 0.020 0.000 0.980 41 K CA -0.130 56.157 56.287 -0.000 0.000 0.849 41 K CB 1.839 34.311 32.500 -0.046 0.000 1.098 41 K HN 1.028 nan 8.250 nan 0.000 0.445 42 G N 1.787 110.612 108.800 0.041 0.000 2.514 42 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.245 42 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.245 42 G C 0.231 175.167 174.900 0.059 0.000 1.488 42 G CA -0.503 44.630 45.100 0.056 0.000 1.063 42 G HN 0.740 nan 8.290 nan 0.000 0.557 43 K N 0.060 120.502 120.400 0.071 0.000 2.323 43 K HA 0.010 4.330 4.320 -0.000 0.000 0.197 43 K C 0.373 177.038 176.600 0.109 0.000 1.043 43 K CA 0.891 57.221 56.287 0.071 0.000 0.997 43 K CB -0.007 32.527 32.500 0.057 0.000 0.807 43 K HN 0.638 nan 8.250 nan 0.000 0.497 44 N N 0.167 118.955 118.700 0.147 0.000 2.550 44 N HA 0.058 4.798 4.740 -0.000 0.000 0.277 44 N C -0.772 174.917 175.510 0.300 0.000 1.595 44 N CA -0.307 52.873 53.050 0.217 0.000 0.888 44 N CB -0.706 37.851 38.487 0.116 0.000 1.424 44 N HN 0.196 nan 8.380 nan 0.000 0.501 45 C N -2.489 117.031 119.300 0.367 0.000 3.165 45 C HA 0.815 5.275 4.460 -0.000 0.000 0.345 45 C C -1.267 173.851 174.990 0.212 0.000 1.367 45 C CA -0.731 58.534 59.018 0.412 0.000 1.205 45 C CB 1.278 29.141 27.740 0.205 0.000 1.447 45 C HN 0.012 nan 8.230 nan 0.000 0.451 46 V N 0.302 120.317 119.914 0.168 0.000 2.932 46 V HA 0.846 4.966 4.120 -0.000 0.000 0.307 46 V C -0.602 175.527 176.094 0.058 0.000 1.147 46 V CA -0.448 61.880 62.300 0.046 0.000 0.951 46 V CB 1.648 33.445 31.823 -0.042 0.000 1.031 46 V HN 1.033 nan 8.190 nan 0.000 0.426 47 V N 4.055 123.983 119.914 0.022 0.000 2.914 47 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 47 V C -0.833 175.253 176.094 -0.014 0.000 1.084 47 V CA -0.721 61.582 62.300 0.004 0.000 0.963 47 V CB 2.235 34.047 31.823 -0.019 0.000 1.025 47 V HN 0.692 nan 8.190 nan 0.000 0.432 48 L N 2.314 123.522 121.223 -0.024 0.000 2.439 48 L HA 0.827 5.167 4.340 -0.000 0.000 0.270 48 L C 0.159 176.996 176.870 -0.055 0.000 0.972 48 L CA -0.344 54.474 54.840 -0.036 0.000 0.836 48 L CB 2.042 44.088 42.059 -0.023 0.000 1.255 48 L HN 0.822 nan 8.230 nan 0.000 0.404 49 G N 1.373 110.130 108.800 -0.072 0.000 2.473 49 G HA2 0.761 4.721 3.960 -0.000 0.000 0.321 49 G HA3 0.761 4.721 3.960 -0.000 0.000 0.321 49 G C -1.095 173.747 174.900 -0.096 0.000 1.200 49 G CA -0.459 44.590 45.100 -0.085 0.000 0.963 49 G HN 0.661 nan 8.290 nan 0.000 0.483 50 C N -0.074 119.168 119.300 -0.098 0.000 3.170 50 C HA 0.676 5.136 4.460 -0.000 0.000 0.319 50 C C -0.335 174.594 174.990 -0.103 0.000 1.260 50 C CA -1.171 57.778 59.018 -0.114 0.000 1.374 50 C CB 1.408 29.070 27.740 -0.131 0.000 1.739 50 C HN 0.998 nan 8.230 nan 0.000 0.479 51 E N 0.964 121.099 120.200 -0.108 0.000 2.204 51 E HA 0.617 4.967 4.350 -0.000 0.000 0.276 51 E C -0.755 175.792 176.600 -0.087 0.000 0.974 51 E CA -0.586 55.760 56.400 -0.090 0.000 0.815 51 E CB 1.026 30.674 29.700 -0.087 0.000 1.119 51 E HN 0.520 nan 8.360 nan 0.000 0.393 52 R N 2.095 122.555 120.500 -0.067 0.000 2.357 52 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 52 R C 0.244 176.514 176.300 -0.050 0.000 1.052 52 R CA -0.750 55.316 56.100 -0.057 0.000 0.988 52 R CB 1.097 31.372 30.300 -0.040 0.000 1.025 52 R HN 0.534 nan 8.270 nan 0.000 0.469 53 R N 1.093 121.565 120.500 -0.047 0.000 2.570 53 R HA -0.000 4.340 4.340 -0.000 0.000 0.277 53 R C -0.561 175.723 176.300 -0.026 0.000 1.039 53 R CA 0.589 56.667 56.100 -0.037 0.000 1.065 53 R CB 0.540 30.823 30.300 -0.029 0.000 0.964 53 R HN 0.516 nan 8.270 nan 0.000 0.428 54 S N 2.308 117.994 115.700 -0.023 0.000 2.617 54 S HA 0.087 4.557 4.470 -0.000 0.000 0.237 54 S C 0.516 175.108 174.600 -0.014 0.000 1.142 54 S CA -0.527 57.663 58.200 -0.018 0.000 1.167 54 S CB 1.159 64.348 63.200 -0.019 0.000 1.068 54 S HN 0.730 nan 8.310 nan 0.000 0.470 55 T N 2.030 116.578 114.554 -0.011 0.000 2.812 55 T HA 0.114 4.464 4.350 -0.000 0.000 0.264 55 T C 0.339 175.035 174.700 -0.007 0.000 1.042 55 T CA 0.948 63.043 62.100 -0.008 0.000 1.140 55 T CB 0.013 68.877 68.868 -0.006 0.000 0.870 55 T HN 0.211 nan 8.240 nan 0.000 0.445 56 L N 0.507 121.727 121.223 -0.005 0.000 2.445 56 L HA 0.619 4.959 4.340 -0.000 0.000 0.262 56 L C -0.530 176.337 176.870 -0.004 0.000 0.974 56 L CA -1.038 53.800 54.840 -0.004 0.000 0.822 56 L CB 1.779 43.837 42.059 -0.002 0.000 1.339 56 L HN -0.121 nan 8.230 nan 0.000 0.409 57 K N 2.973 123.370 120.400 -0.004 0.000 2.471 57 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 57 K C -0.976 175.623 176.600 -0.002 0.000 0.938 57 K CA -0.464 55.820 56.287 -0.004 0.000 0.796 57 K CB 1.971 34.468 32.500 -0.006 0.000 1.161 57 K HN 0.510 nan 8.250 nan 0.000 0.425 58 L N 3.010 124.232 121.223 -0.002 0.000 3.601 58 L HA 0.009 4.349 4.340 -0.000 0.000 0.503 58 L C -0.831 176.039 176.870 0.001 0.000 0.854 58 L CA 0.308 55.147 54.840 -0.000 0.000 1.782 58 L CB -0.444 41.615 42.059 -0.000 0.000 1.470 58 L HN 0.664 nan 8.230 nan 0.000 0.443 59 Q N 0.034 119.834 119.800 0.000 0.000 2.417 59 Q HA 0.234 4.574 4.340 -0.000 0.000 0.241 59 Q C -0.283 175.719 176.000 0.002 0.000 1.008 59 Q CA 0.106 55.910 55.803 0.002 0.000 0.901 59 Q CB 1.040 29.778 28.738 0.001 0.000 1.259 59 Q HN 0.164 nan 8.270 nan 0.000 0.489 60 D N 0.997 121.399 120.400 0.004 0.000 2.622 60 D HA 0.045 4.685 4.640 -0.000 0.000 0.262 60 D C -0.143 176.160 176.300 0.005 0.000 1.189 60 D CA -0.380 53.623 54.000 0.004 0.000 0.985 60 D CB 0.014 40.817 40.800 0.005 0.000 0.994 60 D HN 0.472 nan 8.370 nan 0.000 0.513 61 T N 1.234 115.790 114.554 0.004 0.000 3.527 61 T HA -0.218 4.132 4.350 -0.000 0.000 0.273 61 T C 2.170 176.874 174.700 0.006 0.000 1.123 61 T CA 0.509 62.611 62.100 0.004 0.000 2.712 61 T CB -1.625 67.245 68.868 0.002 0.000 0.899 61 T HN 0.639 nan 8.240 nan 0.000 0.463 62 I N -1.829 118.747 120.570 0.009 0.000 2.539 62 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 62 I C 1.017 177.142 176.117 0.013 0.000 0.926 62 I CA 1.483 62.789 61.300 0.010 0.000 1.279 62 I CB -2.680 35.325 38.000 0.009 0.000 0.975 62 I HN 0.259 nan 8.210 nan 0.000 0.420 63 T N 5.268 119.830 114.554 0.013 0.000 2.777 63 T HA 0.024 4.374 4.350 -0.000 0.000 0.273 63 T C -1.778 172.936 174.700 0.023 0.000 1.016 63 T CA -0.271 61.839 62.100 0.017 0.000 1.156 63 T CB -0.348 68.529 68.868 0.015 0.000 1.019 63 T HN 0.443 nan 8.240 nan 0.000 0.503 64 P HA 0.024 nan 4.420 nan 0.000 0.255 64 P C 0.197 177.530 177.300 0.055 0.000 1.173 64 P CA -0.124 63.000 63.100 0.041 0.000 0.780 64 P CB 0.046 31.774 31.700 0.045 0.000 0.758 65 S N 2.626 118.354 115.700 0.048 0.000 2.596 65 S HA 0.106 4.576 4.470 -0.000 0.000 0.260 65 S C 1.183 175.835 174.600 0.088 0.000 1.336 65 S CA -0.400 57.829 58.200 0.047 0.000 0.993 65 S CB 1.141 64.360 63.200 0.031 0.000 0.923 65 S HN 0.286 nan 8.310 nan 0.000 0.567 66 K N -0.163 120.273 120.400 0.060 0.000 2.314 66 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 66 K C -0.300 176.369 176.600 0.116 0.000 1.045 66 K CA 0.279 56.611 56.287 0.076 0.000 0.988 66 K CB -0.030 32.412 32.500 -0.096 0.000 0.783 66 K HN 0.560 nan 8.250 nan 0.000 0.484 67 V N 1.013 120.967 119.914 0.068 0.000 2.417 67 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 67 V C -0.540 175.590 176.094 0.061 0.000 1.024 67 V CA -0.850 61.488 62.300 0.063 0.000 0.861 67 V CB 1.643 33.481 31.823 0.025 0.000 0.985 67 V HN -0.005 nan 8.190 nan 0.000 0.436 68 S N 3.428 119.164 115.700 0.060 0.000 2.536 68 S HA 0.515 4.985 4.470 -0.000 0.000 0.298 68 S C -0.484 174.127 174.600 0.018 0.000 1.083 68 S CA -0.939 57.282 58.200 0.034 0.000 0.995 68 S CB 1.792 65.005 63.200 0.022 0.000 1.058 68 S HN 0.653 nan 8.310 nan 0.000 0.488 69 K N 2.016 122.425 120.400 0.015 0.000 2.312 69 K HA 0.272 4.592 4.320 -0.000 0.000 0.287 69 K C 0.303 176.903 176.600 0.001 0.000 1.062 69 K CA -0.359 55.934 56.287 0.011 0.000 0.934 69 K CB 0.410 32.923 32.500 0.021 0.000 1.027 69 K HN 0.403 nan 8.250 nan 0.000 0.478 70 I N 1.315 121.876 120.570 -0.016 0.000 2.585 70 I HA 0.016 4.186 4.170 -0.000 0.000 0.254 70 I C 0.709 176.824 176.117 -0.003 0.000 1.129 70 I CA 1.102 62.390 61.300 -0.020 0.000 1.455 70 I CB -0.371 37.603 38.000 -0.042 0.000 1.111 70 I HN 0.666 nan 8.210 nan 0.000 0.433 71 D N -1.535 118.862 120.400 -0.004 0.000 2.639 71 D HA 0.099 4.739 4.640 -0.000 0.000 0.271 71 D C 0.771 177.139 176.300 0.114 0.000 1.254 71 D CA 0.280 54.325 54.000 0.075 0.000 0.810 71 D CB 1.511 42.405 40.800 0.157 0.000 1.351 71 D HN -0.066 nan 8.370 nan 0.000 0.427 72 S N 0.114 115.932 115.700 0.196 0.000 2.488 72 S HA -0.230 4.240 4.470 -0.000 0.000 0.246 72 S C 1.173 175.920 174.600 0.245 0.000 0.992 72 S CA 1.609 59.916 58.200 0.179 0.000 0.963 72 S CB -0.597 62.683 63.200 0.134 0.000 0.754 72 S HN 0.621 nan 8.310 nan 0.000 0.519 73 H N -1.739 117.369 119.070 0.062 0.000 3.182 73 H HA 0.615 5.171 4.556 -0.000 0.000 0.254 73 H C -0.563 174.843 175.328 0.130 0.000 1.197 73 H CA -0.555 55.555 56.048 0.103 0.000 1.061 73 H CB -0.466 29.358 29.762 0.103 0.000 1.722 73 H HN 0.277 nan 8.280 nan 0.000 0.662 74 V N 1.911 121.649 119.914 -0.293 0.000 2.733 74 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 74 V C -0.299 175.740 176.094 -0.092 0.000 1.084 74 V CA -0.791 61.364 62.300 -0.241 0.000 0.905 74 V CB 2.302 33.888 31.823 -0.395 0.000 1.010 74 V HN 0.276 nan 8.190 nan 0.000 0.424 75 V N 3.091 122.984 119.914 -0.035 0.000 3.074 75 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 75 V C -0.858 175.237 176.094 0.002 0.000 1.117 75 V CA -1.057 61.240 62.300 -0.005 0.000 1.014 75 V CB 2.249 34.083 31.823 0.019 0.000 1.057 75 V HN 0.793 nan 8.190 nan 0.000 0.438 76 L N 1.875 123.107 121.223 0.015 0.000 2.445 76 L HA 0.899 5.239 4.340 -0.000 0.000 0.262 76 L C -0.350 176.567 176.870 0.079 0.000 0.974 76 L CA 0.010 54.868 54.840 0.030 0.000 0.822 76 L CB 2.256 44.315 42.059 -0.000 0.000 1.339 76 L HN 1.136 nan 8.230 nan 0.000 0.409 77 S N 2.580 118.341 115.700 0.102 0.000 2.632 77 S HA 0.869 5.339 4.470 -0.000 0.000 0.289 77 S C -0.766 173.968 174.600 0.223 0.000 1.115 77 S CA -0.598 57.696 58.200 0.156 0.000 0.889 77 S CB 1.941 65.154 63.200 0.021 0.000 1.116 77 S HN 0.770 nan 8.310 nan 0.000 0.486 78 F N -1.581 118.333 119.950 -0.059 0.000 2.789 78 F HA 0.891 5.418 4.527 -0.000 0.000 0.319 78 F C -1.235 174.531 175.800 -0.057 0.000 1.168 78 F CA -0.992 56.969 58.000 -0.065 0.000 0.934 78 F CB 1.275 40.229 39.000 -0.076 0.000 1.375 78 F HN 0.551 nan 8.300 nan 0.000 0.480 79 S N 0.309 115.934 115.700 -0.125 0.000 2.736 79 S HA 0.820 5.290 4.470 -0.000 0.000 0.285 79 S C -0.295 174.330 174.600 0.042 0.000 1.163 79 S CA -0.205 57.870 58.200 -0.209 0.000 1.025 79 S CB 0.980 64.097 63.200 -0.138 0.000 1.030 79 S HN 1.483 nan 8.310 nan 0.000 0.486 80 G N 1.650 110.502 108.800 0.087 0.000 2.368 80 G HA2 0.228 4.188 3.960 -0.000 0.000 0.269 80 G HA3 0.228 4.188 3.960 -0.000 0.000 0.269 80 G C -1.798 173.226 174.900 0.208 0.000 1.291 80 G CA -1.115 44.080 45.100 0.159 0.000 0.903 80 G HN 0.612 nan 8.290 nan 0.000 0.483 81 L N 1.903 123.231 121.223 0.174 0.000 2.534 81 L HA 0.129 4.469 4.340 -0.000 0.000 0.271 81 L C 1.812 178.797 176.870 0.193 0.000 1.178 81 L CA -0.184 54.743 54.840 0.146 0.000 0.907 81 L CB 0.403 42.525 42.059 0.105 0.000 1.164 81 L HN 0.611 nan 8.230 nan 0.000 0.482 82 N N 2.526 121.350 118.700 0.206 0.000 2.166 82 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 82 N C 1.722 177.248 175.510 0.027 0.000 1.019 82 N CA 1.228 54.413 53.050 0.224 0.000 0.856 82 N CB 0.152 38.761 38.487 0.204 0.000 0.993 82 N HN 0.833 nan 8.380 nan 0.000 0.426 83 A N 1.954 124.795 122.820 0.035 0.000 1.845 83 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 83 A C 1.704 179.278 177.584 -0.017 0.000 1.195 83 A CA 1.793 53.834 52.037 0.005 0.000 0.616 83 A CB -0.683 18.334 19.000 0.028 0.000 0.832 83 A HN 0.121 nan 8.150 nan 0.000 0.443 84 D N 0.027 120.447 120.400 0.035 0.000 2.239 84 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 84 D C 2.377 178.609 176.300 -0.114 0.000 0.993 84 D CA 1.722 55.794 54.000 0.120 0.000 0.874 84 D CB -0.218 40.739 40.800 0.263 0.000 0.922 84 D HN 0.619 nan 8.370 nan 0.000 0.464 85 S N 0.181 115.687 115.700 -0.323 0.000 2.357 85 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 85 S C 1.927 176.245 174.600 -0.471 0.000 1.031 85 S CA 0.406 58.222 58.200 -0.639 0.000 0.982 85 S CB -0.230 62.075 63.200 -1.492 0.000 0.853 85 S HN 0.153 nan 8.310 nan 0.000 0.458 86 R N 0.610 120.914 120.500 -0.327 0.000 2.134 86 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 86 R C 2.146 178.360 176.300 -0.143 0.000 1.143 86 R CA 1.836 57.820 56.100 -0.194 0.000 0.957 86 R CB -0.965 29.273 30.300 -0.103 0.000 0.867 86 R HN 0.400 nan 8.270 nan 0.000 0.441 87 I N 1.047 121.554 120.570 -0.104 0.000 2.127 87 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 87 I C 2.416 178.450 176.117 -0.138 0.000 1.075 87 I CA 1.347 62.621 61.300 -0.042 0.000 1.334 87 I CB -0.612 37.451 38.000 0.105 0.000 1.040 87 I HN 0.142 nan 8.210 nan 0.000 0.405 88 L N -0.415 120.599 121.223 -0.349 0.000 2.081 88 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 88 L C 2.498 179.233 176.870 -0.224 0.000 1.080 88 L CA 1.584 56.172 54.840 -0.419 0.000 0.754 88 L CB -0.576 41.113 42.059 -0.616 0.000 0.893 88 L HN 0.266 nan 8.230 nan 0.000 0.433 89 I N -0.529 119.918 120.570 -0.206 0.000 2.163 89 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 89 I C 2.586 178.671 176.117 -0.053 0.000 1.081 89 I CA 1.135 62.359 61.300 -0.125 0.000 1.353 89 I CB -0.242 37.675 38.000 -0.139 0.000 1.054 89 I HN 0.207 nan 8.210 nan 0.000 0.407 90 E N 1.832 122.006 120.200 -0.043 0.000 2.021 90 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 90 E C 2.076 178.699 176.600 0.038 0.000 1.015 90 E CA 1.853 58.252 56.400 -0.001 0.000 0.824 90 E CB -0.133 29.571 29.700 0.006 0.000 0.762 90 E HN 0.218 nan 8.360 nan 0.000 0.454 91 K N -0.202 120.237 120.400 0.065 0.000 2.127 91 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 91 K C 2.131 178.892 176.600 0.270 0.000 1.047 91 K CA 1.260 57.650 56.287 0.173 0.000 0.927 91 K CB -0.297 32.313 32.500 0.183 0.000 0.716 91 K HN 0.254 nan 8.250 nan 0.000 0.450 92 A N 1.514 124.444 122.820 0.184 0.000 1.897 92 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 92 A C 2.126 179.738 177.584 0.047 0.000 1.181 92 A CA 0.997 53.140 52.037 0.177 0.000 0.620 92 A CB -0.294 18.756 19.000 0.083 0.000 0.821 92 A HN 0.193 nan 8.150 nan 0.000 0.443 93 R N -0.552 119.963 120.500 0.025 0.000 2.070 93 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 93 R C 2.025 178.325 176.300 0.001 0.000 1.137 93 R CA 1.586 57.691 56.100 0.009 0.000 0.945 93 R CB -0.703 29.601 30.300 0.007 0.000 0.845 93 R HN 0.349 nan 8.270 nan 0.000 0.430 94 V N 1.266 121.183 119.914 0.006 0.000 2.380 94 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 94 V C 2.212 178.277 176.094 -0.049 0.000 1.063 94 V CA 2.147 64.444 62.300 -0.005 0.000 1.055 94 V CB -0.482 31.350 31.823 0.015 0.000 0.657 94 V HN 0.343 nan 8.190 nan 0.000 0.455 95 E N 0.503 120.628 120.200 -0.125 0.000 2.274 95 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 95 E C 2.029 178.554 176.600 -0.124 0.000 0.996 95 E CA 1.205 57.445 56.400 -0.266 0.000 0.840 95 E CB -0.302 28.900 29.700 -0.830 0.000 0.772 95 E HN 0.536 nan 8.360 nan 0.000 0.491 96 A N 0.382 123.165 122.820 -0.061 0.000 1.873 96 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 96 A C 2.112 179.713 177.584 0.029 0.000 1.186 96 A CA 1.394 53.430 52.037 -0.002 0.000 0.616 96 A CB -0.452 18.560 19.000 0.020 0.000 0.823 96 A HN 0.209 nan 8.150 nan 0.000 0.442 97 Q N -0.292 119.516 119.800 0.013 0.000 2.079 97 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 97 Q C 2.472 178.476 176.000 0.006 0.000 0.974 97 Q CA 1.646 57.457 55.803 0.014 0.000 0.840 97 Q CB -0.914 27.828 28.738 0.006 0.000 0.898 97 Q HN 0.645 nan 8.270 nan 0.000 0.430 98 S N 0.109 115.806 115.700 -0.005 0.000 2.370 98 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 98 S C 1.907 176.502 174.600 -0.008 0.000 1.033 98 S CA 1.350 59.542 58.200 -0.013 0.000 1.011 98 S CB -0.285 62.900 63.200 -0.025 0.000 0.852 98 S HN 0.502 nan 8.310 nan 0.000 0.457 99 H N 0.868 119.875 119.070 -0.106 0.000 2.321 99 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 99 H C 2.446 177.701 175.328 -0.121 0.000 1.087 99 H CA 1.714 57.667 56.048 -0.157 0.000 1.319 99 H CB -0.081 29.532 29.762 -0.247 0.000 1.379 99 H HN 0.402 nan 8.280 nan 0.000 0.501 100 R N -0.108 120.406 120.500 0.023 0.000 2.097 100 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 100 R C 2.574 178.829 176.300 -0.075 0.000 1.135 100 R CA 1.549 57.636 56.100 -0.022 0.000 0.934 100 R CB -0.442 29.863 30.300 0.008 0.000 0.846 100 R HN 0.198 nan 8.270 nan 0.000 0.431 101 L N 0.725 121.914 121.223 -0.056 0.000 2.079 101 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 101 L C 2.216 179.037 176.870 -0.082 0.000 1.081 101 L CA 2.396 57.202 54.840 -0.057 0.000 0.752 101 L CB -0.552 41.484 42.059 -0.037 0.000 0.896 101 L HN 0.402 nan 8.230 nan 0.000 0.433 102 T N -5.387 109.096 114.554 -0.118 0.000 3.014 102 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 102 T C 1.296 175.884 174.700 -0.188 0.000 1.060 102 T CA 0.068 62.090 62.100 -0.130 0.000 1.040 102 T CB 0.090 68.893 68.868 -0.110 0.000 0.971 102 T HN 0.115 nan 8.240 nan 0.000 0.497 103 L N 0.697 121.743 121.223 -0.294 0.000 2.766 103 L HA 0.445 4.785 4.340 -0.000 0.000 0.242 103 L C 0.637 177.372 176.870 -0.225 0.000 1.136 103 L CA 0.518 55.155 54.840 -0.337 0.000 0.933 103 L CB -0.873 40.772 42.059 -0.690 0.000 1.241 103 L HN 0.409 nan 8.230 nan 0.000 0.522 104 E N 1.226 121.325 120.200 -0.168 0.000 2.360 104 E HA -0.242 4.108 4.350 -0.000 0.000 0.238 104 E C -0.338 176.210 176.600 -0.087 0.000 1.186 104 E CA 0.689 57.028 56.400 -0.102 0.000 0.719 104 E CB -0.777 28.876 29.700 -0.078 0.000 1.236 104 E HN 0.327 nan 8.360 nan 0.000 0.386 105 D N -0.831 119.515 120.400 -0.089 0.000 2.812 105 D HA 0.181 4.821 4.640 -0.000 0.000 0.210 105 D C -2.745 173.601 176.300 0.076 0.000 1.260 105 D CA -1.433 52.550 54.000 -0.027 0.000 0.817 105 D CB 1.554 42.343 40.800 -0.019 0.000 1.694 105 D HN -0.250 nan 8.370 nan 0.000 0.530 106 P HA 0.116 nan 4.420 nan 0.000 0.272 106 P C 0.278 177.647 177.300 0.114 0.000 1.230 106 P CA -0.540 62.606 63.100 0.077 0.000 0.788 106 P CB 0.503 32.122 31.700 -0.135 0.000 0.949 107 V N -0.576 119.355 119.914 0.028 0.000 2.999 107 V HA 0.232 4.352 4.120 -0.000 0.000 0.307 107 V C 0.584 176.717 176.094 0.065 0.000 1.084 107 V CA -0.018 62.133 62.300 -0.249 0.000 1.155 107 V CB -0.702 30.994 31.823 -0.210 0.000 0.975 107 V HN 0.754 nan 8.190 nan 0.000 0.490 108 T N 0.782 115.330 114.554 -0.009 0.000 2.918 108 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 108 T C 1.033 175.762 174.700 0.049 0.000 1.001 108 T CA -0.128 62.023 62.100 0.086 0.000 1.041 108 T CB 1.454 70.369 68.868 0.079 0.000 1.028 108 T HN 0.600 nan 8.240 nan 0.000 0.511 109 V N 1.105 121.049 119.914 0.050 0.000 2.332 109 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 109 V C 2.917 178.909 176.094 -0.169 0.000 1.055 109 V CA 2.115 64.409 62.300 -0.011 0.000 1.038 109 V CB -0.965 30.916 31.823 0.097 0.000 0.651 109 V HN 1.017 nan 8.190 nan 0.000 0.450 110 E N 0.080 120.166 120.200 -0.189 0.000 2.033 110 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 110 E C 2.212 178.628 176.600 -0.306 0.000 1.011 110 E CA 2.314 58.448 56.400 -0.444 0.000 0.815 110 E CB -0.505 29.112 29.700 -0.138 0.000 0.755 110 E HN 0.684 nan 8.360 nan 0.000 0.451 111 Y N 1.271 121.438 120.300 -0.221 0.000 2.114 111 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 111 Y C 2.485 178.263 175.900 -0.203 0.000 1.165 111 Y CA 2.010 59.992 58.100 -0.196 0.000 1.148 111 Y CB -0.459 37.874 38.460 -0.212 0.000 0.972 111 Y HN 0.110 nan 8.280 nan 0.000 0.504 112 L N -0.298 120.920 121.223 -0.008 0.000 2.012 112 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 112 L C 2.049 178.815 176.870 -0.173 0.000 1.073 112 L CA 2.653 57.475 54.840 -0.030 0.000 0.748 112 L CB -1.330 40.708 42.059 -0.035 0.000 0.891 112 L HN 0.366 nan 8.230 nan 0.000 0.431 113 T N -0.250 114.113 114.554 -0.318 0.000 2.595 113 T HA -0.277 4.073 4.350 -0.000 0.000 0.264 113 T C 1.884 176.190 174.700 -0.657 0.000 1.058 113 T CA 1.922 63.753 62.100 -0.450 0.000 1.166 113 T CB -0.294 68.209 68.868 -0.609 0.000 0.863 113 T HN 0.334 nan 8.240 nan 0.000 0.415 114 R N -0.387 119.592 120.500 -0.868 0.000 2.170 114 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 114 R C 2.233 178.210 176.300 -0.537 0.000 1.145 114 R CA 1.430 56.980 56.100 -0.916 0.000 0.984 114 R CB -0.452 29.477 30.300 -0.620 0.000 0.869 114 R HN 0.523 nan 8.270 nan 0.000 0.455 115 Y N 0.212 120.180 120.300 -0.554 0.000 2.130 115 Y HA -0.138 4.412 4.550 -0.000 0.000 0.287 115 Y C 1.979 177.722 175.900 -0.261 0.000 1.124 115 Y CA 1.627 59.491 58.100 -0.394 0.000 1.118 115 Y CB -0.530 37.728 38.460 -0.337 0.000 0.994 115 Y HN -0.134 nan 8.280 nan 0.000 0.497 116 V N 0.937 120.600 119.914 -0.419 0.000 2.332 116 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 116 V C 2.713 178.587 176.094 -0.368 0.000 1.055 116 V CA 1.890 63.941 62.300 -0.414 0.000 1.038 116 V CB -1.749 29.926 31.823 -0.246 0.000 0.651 116 V HN 0.579 nan 8.190 nan 0.000 0.450 117 A N 0.668 123.287 122.820 -0.334 0.000 1.851 117 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 117 A C 2.480 179.980 177.584 -0.141 0.000 1.195 117 A CA 2.121 54.043 52.037 -0.192 0.000 0.622 117 A CB -1.461 17.422 19.000 -0.195 0.000 0.831 117 A HN 0.535 nan 8.150 nan 0.000 0.444 118 G N -0.650 108.031 108.800 -0.198 0.000 2.475 118 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 118 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 118 G C 1.490 176.323 174.900 -0.111 0.000 1.125 118 G CA 1.362 46.386 45.100 -0.126 0.000 0.755 118 G HN 0.351 nan 8.290 nan 0.000 0.565 119 V N 0.430 120.204 119.914 -0.233 0.000 2.261 119 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 119 V C 2.895 179.066 176.094 0.128 0.000 1.047 119 V CA 2.331 64.571 62.300 -0.099 0.000 1.015 119 V CB -0.743 30.917 31.823 -0.272 0.000 0.642 119 V HN 0.441 nan 8.190 nan 0.000 0.446 120 Q N -0.520 119.304 119.800 0.041 0.000 2.020 120 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 120 Q C 2.466 178.574 176.000 0.181 0.000 0.982 120 Q CA 1.751 57.662 55.803 0.180 0.000 0.838 120 Q CB -0.393 28.382 28.738 0.062 0.000 0.899 120 Q HN 0.558 nan 8.270 nan 0.000 0.423 121 Q N 1.466 121.323 119.800 0.095 0.000 2.096 121 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 121 Q C 1.964 178.015 176.000 0.086 0.000 0.993 121 Q CA 1.720 57.569 55.803 0.077 0.000 0.862 121 Q CB -0.189 28.579 28.738 0.050 0.000 0.915 121 Q HN 0.275 nan 8.270 nan 0.000 0.416 122 R N -1.031 119.533 120.500 0.107 0.000 2.091 122 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 122 R C 2.087 178.426 176.300 0.065 0.000 1.136 122 R CA 1.679 57.823 56.100 0.073 0.000 0.959 122 R CB -0.264 30.082 30.300 0.076 0.000 0.856 122 R HN 0.309 nan 8.270 nan 0.000 0.437 123 Y N -0.403 119.880 120.300 -0.028 0.000 2.639 123 Y HA -0.128 4.422 4.550 -0.000 0.000 0.297 123 Y C 2.384 178.232 175.900 -0.087 0.000 1.151 123 Y CA 1.505 59.552 58.100 -0.088 0.000 1.335 123 Y CB -0.097 38.257 38.460 -0.177 0.000 0.994 123 Y HN 0.218 nan 8.280 nan 0.000 0.548 124 T N -2.212 112.382 114.554 0.067 0.000 3.081 124 T HA -0.067 4.283 4.350 -0.000 0.000 0.255 124 T C 0.994 175.648 174.700 -0.077 0.000 1.113 124 T CA 0.525 62.619 62.100 -0.010 0.000 1.082 124 T CB -0.119 68.741 68.868 -0.013 0.000 0.939 124 T HN 0.533 nan 8.240 nan 0.000 0.506 125 Q N 0.467 120.224 119.800 -0.073 0.000 2.144 125 Q HA 0.503 4.843 4.340 -0.000 0.000 0.305 125 Q C -0.943 174.997 176.000 -0.099 0.000 0.876 125 Q CA -0.621 55.122 55.803 -0.100 0.000 1.130 125 Q CB 0.730 29.413 28.738 -0.092 0.000 1.267 125 Q HN 0.190 nan 8.270 nan 0.000 0.433 126 S N 0.154 115.782 115.700 -0.119 0.000 2.500 126 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 126 S C -0.019 174.501 174.600 -0.134 0.000 1.092 126 S CA -0.560 57.553 58.200 -0.145 0.000 1.030 126 S CB 1.709 64.769 63.200 -0.233 0.000 1.031 126 S HN 0.509 nan 8.310 nan 0.000 0.483 127 G N 0.293 109.027 108.800 -0.111 0.000 2.527 127 G HA2 0.460 4.420 3.960 -0.000 0.000 0.248 127 G HA3 0.460 4.420 3.960 -0.000 0.000 0.248 127 G C 1.070 175.912 174.900 -0.097 0.000 1.231 127 G CA 0.144 45.190 45.100 -0.090 0.000 0.838 127 G HN 1.501 nan 8.290 nan 0.000 0.570 128 G N -1.195 107.560 108.800 -0.075 0.000 2.162 128 G HA2 0.006 3.966 3.960 -0.000 0.000 0.260 128 G HA3 0.006 3.966 3.960 -0.000 0.000 0.260 128 G C 0.352 175.205 174.900 -0.079 0.000 0.976 128 G CA 1.081 46.140 45.100 -0.068 0.000 0.655 128 G HN 2.180 nan 8.290 nan 0.000 0.533 129 V N -2.083 117.772 119.914 -0.099 0.000 2.638 129 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 129 V C 0.025 176.092 176.094 -0.046 0.000 1.052 129 V CA -0.750 61.495 62.300 -0.093 0.000 0.885 129 V CB 1.641 33.326 31.823 -0.229 0.000 0.999 129 V HN 0.868 nan 8.190 nan 0.000 0.424 130 R N 3.695 124.182 120.500 -0.021 0.000 2.457 130 R HA 0.725 5.065 4.340 -0.000 0.000 0.284 130 R C -2.685 173.598 176.300 -0.029 0.000 1.024 130 R CA -1.562 54.529 56.100 -0.016 0.000 1.025 130 R CB 0.899 31.194 30.300 -0.009 0.000 1.063 130 R HN 0.502 nan 8.270 nan 0.000 0.493 131 P HA -0.076 nan 4.420 nan 0.000 0.271 131 P C -0.924 176.331 177.300 -0.075 0.000 1.238 131 P CA 0.100 63.195 63.100 -0.008 0.000 0.794 131 P CB 0.298 32.024 31.700 0.043 0.000 0.959 132 F N -0.112 119.805 119.950 -0.054 0.000 2.427 132 F HA 0.288 4.815 4.527 -0.000 0.000 0.352 132 F C 1.645 177.424 175.800 -0.035 0.000 1.100 132 F CA 0.025 57.962 58.000 -0.105 0.000 1.191 132 F CB 0.517 39.404 39.000 -0.188 0.000 1.128 132 F HN 0.249 nan 8.300 nan 0.000 0.533 133 G N 3.878 112.804 108.800 0.210 0.000 3.458 133 G HA2 0.450 4.410 3.960 -0.000 0.000 0.256 133 G HA3 0.450 4.410 3.960 -0.000 0.000 0.256 133 G C -0.879 174.107 174.900 0.142 0.000 0.938 133 G CA -0.052 45.136 45.100 0.147 0.000 1.890 133 G HN 0.431 nan 8.290 nan 0.000 0.639 134 V N -0.513 119.476 119.914 0.126 0.000 3.147 134 V HA 0.636 4.756 4.120 -0.000 0.000 0.299 134 V C -0.493 175.634 176.094 0.054 0.000 1.302 134 V CA -0.890 61.466 62.300 0.093 0.000 1.015 134 V CB 2.274 34.099 31.823 0.003 0.000 1.086 134 V HN 0.279 nan 8.190 nan 0.000 0.437 135 S N 1.228 116.969 115.700 0.069 0.000 2.536 135 S HA 0.850 5.320 4.470 -0.000 0.000 0.287 135 S C -0.430 174.203 174.600 0.055 0.000 1.101 135 S CA -0.480 57.742 58.200 0.037 0.000 0.950 135 S CB 2.086 65.297 63.200 0.018 0.000 1.056 135 S HN 1.105 nan 8.310 nan 0.000 0.481 136 T N 0.522 115.094 114.554 0.030 0.000 2.908 136 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 136 T C -0.939 173.780 174.700 0.032 0.000 1.034 136 T CA -0.807 61.321 62.100 0.046 0.000 1.010 136 T CB 0.775 69.646 68.868 0.004 0.000 1.068 136 T HN 0.410 nan 8.240 nan 0.000 0.481 137 L N 2.683 123.926 121.223 0.033 0.000 2.316 137 L HA 0.572 4.912 4.340 -0.000 0.000 0.280 137 L C -0.806 176.091 176.870 0.045 0.000 1.006 137 L CA -0.897 53.958 54.840 0.024 0.000 0.836 137 L CB 1.216 43.264 42.059 -0.019 0.000 1.221 137 L HN 0.633 nan 8.230 nan 0.000 0.418 138 I N 3.080 123.697 120.570 0.079 0.000 2.474 138 I HA 0.762 4.932 4.170 -0.000 0.000 0.294 138 I C -0.103 176.070 176.117 0.093 0.000 1.005 138 I CA -0.291 61.050 61.300 0.067 0.000 1.113 138 I CB 2.067 40.100 38.000 0.054 0.000 1.289 138 I HN 0.643 nan 8.210 nan 0.000 0.436 139 A N 3.898 126.745 122.820 0.044 0.000 2.609 139 A HA 1.001 5.321 4.320 -0.000 0.000 0.291 139 A C -0.497 177.083 177.584 -0.008 0.000 1.096 139 A CA -0.070 51.978 52.037 0.018 0.000 0.684 139 A CB 1.868 20.863 19.000 -0.007 0.000 1.282 139 A HN 0.983 nan 8.150 nan 0.000 0.412 140 G N -1.045 107.715 108.800 -0.066 0.000 2.351 140 G HA2 0.526 4.486 3.960 -0.000 0.000 0.279 140 G HA3 0.526 4.486 3.960 -0.000 0.000 0.279 140 G C -1.763 173.061 174.900 -0.127 0.000 1.297 140 G CA -0.566 44.548 45.100 0.023 0.000 0.886 140 G HN 0.971 nan 8.290 nan 0.000 0.493 141 F N 0.374 120.380 119.950 0.093 0.000 2.565 141 F HA 0.493 5.020 4.527 -0.000 0.000 0.313 141 F C 0.595 176.516 175.800 0.202 0.000 1.091 141 F CA -0.694 57.383 58.000 0.128 0.000 0.915 141 F CB 2.373 41.439 39.000 0.109 0.000 1.208 141 F HN 0.438 nan 8.300 nan 0.000 0.453 142 D N 0.863 121.456 120.400 0.322 0.000 1.585 142 D HA -0.027 4.613 4.640 -0.000 0.000 0.318 142 D C 0.356 176.787 176.300 0.218 0.000 1.129 142 D CA 0.911 55.062 54.000 0.252 0.000 0.954 142 D CB -0.104 40.797 40.800 0.170 0.000 1.611 142 D HN 0.400 nan 8.370 nan 0.000 0.555 143 R N 0.664 121.178 120.500 0.023 0.000 1.206 143 R HA -0.199 4.141 4.340 -0.000 0.000 0.171 143 R C -0.400 175.932 176.300 0.053 0.000 0.459 143 R CA 0.880 56.995 56.100 0.025 0.000 0.276 143 R CB -1.254 29.054 30.300 0.013 0.000 1.672 143 R HN 0.447 nan 8.270 nan 0.000 0.583 144 D N -2.689 117.830 120.400 0.198 0.000 2.204 144 D HA -0.065 4.575 4.640 -0.000 0.000 0.337 144 D C 0.115 176.673 176.300 0.430 0.000 1.054 144 D CA -0.474 53.686 54.000 0.268 0.000 0.869 144 D CB -0.173 40.700 40.800 0.123 0.000 1.548 144 D HN 0.353 nan 8.370 nan 0.000 0.530 145 E N 3.438 123.788 120.200 0.249 0.000 2.498 145 E HA 0.088 4.438 4.350 -0.000 0.000 0.252 145 E C -1.938 174.661 176.600 -0.001 0.000 1.025 145 E CA -1.451 55.030 56.400 0.135 0.000 0.938 145 E CB 0.568 30.313 29.700 0.074 0.000 0.947 145 E HN 0.057 nan 8.360 nan 0.000 0.478 146 P HA 0.050 nan 4.420 nan 0.000 0.271 146 P C -1.143 175.922 177.300 -0.392 0.000 1.218 146 P CA 0.043 62.743 63.100 -0.667 0.000 0.780 146 P CB 0.786 32.254 31.700 -0.387 0.000 0.901 147 K N 2.122 122.265 120.400 -0.427 0.000 2.378 147 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 147 K C -0.855 175.655 176.600 -0.150 0.000 0.931 147 K CA -0.915 55.254 56.287 -0.196 0.000 0.794 147 K CB 2.194 34.700 32.500 0.010 0.000 1.181 147 K HN 0.393 nan 8.250 nan 0.000 0.425 148 L N 2.747 123.855 121.223 -0.192 0.000 2.438 148 L HA 0.516 4.856 4.340 -0.000 0.000 0.270 148 L C -1.916 174.857 176.870 -0.161 0.000 0.972 148 L CA -0.448 54.345 54.840 -0.077 0.000 0.831 148 L CB 1.304 43.340 42.059 -0.038 0.000 1.273 148 L HN 0.559 nan 8.230 nan 0.000 0.405 149 Y N 2.431 122.796 120.300 0.110 0.000 2.576 149 Y HA 0.636 5.186 4.550 -0.000 0.000 0.346 149 Y C -0.525 175.473 175.900 0.163 0.000 1.018 149 Y CA -0.522 57.688 58.100 0.184 0.000 1.050 149 Y CB 2.182 40.723 38.460 0.136 0.000 1.280 149 Y HN 0.545 nan 8.280 nan 0.000 0.474 150 Q N 1.512 121.567 119.800 0.425 0.000 2.356 150 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 150 Q C -1.453 174.705 176.000 0.263 0.000 1.058 150 Q CA -0.781 55.160 55.803 0.229 0.000 0.802 150 Q CB 2.265 31.057 28.738 0.091 0.000 1.303 150 Q HN 0.838 nan 8.270 nan 0.000 0.444 151 T N 0.133 114.776 114.554 0.148 0.000 2.876 151 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 151 T C -0.649 174.098 174.700 0.079 0.000 1.014 151 T CA -0.809 61.373 62.100 0.135 0.000 0.986 151 T CB 1.726 70.624 68.868 0.049 0.000 1.021 151 T HN 0.658 nan 8.240 nan 0.000 0.458 152 E N 2.008 122.262 120.200 0.090 0.000 2.320 152 E HA 0.479 4.829 4.350 -0.000 0.000 0.264 152 E C -2.435 174.205 176.600 0.068 0.000 0.923 152 E CA -2.624 53.817 56.400 0.068 0.000 0.796 152 E CB 1.569 31.314 29.700 0.074 0.000 1.262 152 E HN 0.212 nan 8.360 nan 0.000 0.428 153 P HA -0.237 nan 4.420 nan 0.000 0.218 153 P C 1.385 178.735 177.300 0.084 0.000 1.146 153 P CA 1.995 65.151 63.100 0.093 0.000 0.813 153 P CB 0.065 31.826 31.700 0.101 0.000 0.778 154 S N -2.096 113.646 115.700 0.070 0.000 2.423 154 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 154 S C 1.849 176.487 174.600 0.062 0.000 1.014 154 S CA 1.246 59.479 58.200 0.054 0.000 0.965 154 S CB -1.248 61.981 63.200 0.047 0.000 0.785 154 S HN 0.302 nan 8.310 nan 0.000 0.495 155 G N 0.141 108.988 108.800 0.079 0.000 2.218 155 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 155 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 155 G C -0.058 174.929 174.900 0.145 0.000 0.994 155 G CA -0.138 45.017 45.100 0.091 0.000 0.637 155 G HN 0.483 nan 8.290 nan 0.000 0.505 156 I N 1.791 122.431 120.570 0.116 0.000 2.692 156 I HA 0.522 4.692 4.170 -0.000 0.000 0.284 156 I C 0.471 176.703 176.117 0.191 0.000 1.159 156 I CA -0.212 61.149 61.300 0.102 0.000 1.423 156 I CB 0.265 38.299 38.000 0.058 0.000 1.380 156 I HN 0.390 nan 8.210 nan 0.000 0.580 157 Y N 3.658 124.005 120.300 0.078 0.000 2.597 157 Y HA 0.860 5.410 4.550 -0.000 0.000 0.340 157 Y C -0.743 175.264 175.900 0.177 0.000 1.097 157 Y CA -1.157 57.018 58.100 0.126 0.000 1.037 157 Y CB 1.247 39.750 38.460 0.071 0.000 1.305 157 Y HN 0.600 nan 8.280 nan 0.000 0.463 158 S N 0.006 115.927 115.700 0.368 0.000 2.643 158 S HA 0.651 5.121 4.470 -0.000 0.000 0.266 158 S C -1.285 173.539 174.600 0.374 0.000 1.130 158 S CA -0.623 57.734 58.200 0.261 0.000 0.817 158 S CB 0.668 63.885 63.200 0.029 0.000 1.107 158 S HN 1.476 nan 8.310 nan 0.000 0.471 159 S N -0.613 115.060 115.700 -0.046 0.000 2.651 159 S HA 0.861 5.331 4.470 -0.000 0.000 0.291 159 S C -1.528 172.832 174.600 -0.400 0.000 1.141 159 S CA -0.646 57.324 58.200 -0.383 0.000 1.027 159 S CB 0.327 63.057 63.200 -0.783 0.000 1.043 159 S HN 0.788 nan 8.310 nan 0.000 0.530 160 W N -0.315 120.848 121.300 -0.228 0.000 3.138 160 W HA 0.484 5.144 4.660 -0.000 0.000 0.331 160 W C 0.907 177.351 176.519 -0.125 0.000 1.166 160 W CA -0.679 56.589 57.345 -0.128 0.000 1.212 160 W CB 1.819 31.232 29.460 -0.078 0.000 1.399 160 W HN 0.695 nan 8.180 nan 0.000 0.514 161 S N 1.282 117.041 115.700 0.098 0.000 2.402 161 S HA 0.292 4.762 4.470 -0.000 0.000 0.229 161 S C 0.468 175.128 174.600 0.100 0.000 1.021 161 S CA 1.166 59.398 58.200 0.052 0.000 0.974 161 S CB -0.005 63.212 63.200 0.028 0.000 0.800 161 S HN 0.512 nan 8.310 nan 0.000 0.484 162 A N 0.238 123.173 122.820 0.192 0.000 2.594 162 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 162 A C -1.222 176.464 177.584 0.169 0.000 1.061 162 A CA -0.618 51.501 52.037 0.138 0.000 0.689 162 A CB 1.548 20.611 19.000 0.106 0.000 1.280 162 A HN 0.080 nan 8.150 nan 0.000 0.406 163 Q N -0.193 119.597 119.800 -0.018 0.000 2.756 163 Q HA 0.751 5.091 4.340 -0.000 0.000 0.295 163 Q C -1.023 174.829 176.000 -0.247 0.000 0.903 163 Q CA 0.360 55.999 55.803 -0.274 0.000 0.768 163 Q CB 1.652 29.932 28.738 -0.763 0.000 1.472 163 Q HN 1.679 nan 8.270 nan 0.000 0.416 164 T N 0.987 115.358 114.554 -0.305 0.000 2.843 164 T HA 0.877 5.227 4.350 -0.000 0.000 0.302 164 T C -1.481 173.083 174.700 -0.226 0.000 1.232 164 T CA -0.051 61.923 62.100 -0.209 0.000 1.009 164 T CB 0.761 69.544 68.868 -0.141 0.000 1.254 164 T HN 0.854 nan 8.240 nan 0.000 0.504 165 I N -0.867 119.602 120.570 -0.168 0.000 3.093 165 I HA 0.867 5.037 4.170 -0.000 0.000 0.308 165 I C 0.095 176.142 176.117 -0.116 0.000 1.303 165 I CA -0.702 60.514 61.300 -0.139 0.000 0.975 165 I CB 1.651 39.574 38.000 -0.128 0.000 1.286 165 I HN 1.241 nan 8.210 nan 0.000 0.459 166 G N 2.582 111.329 108.800 -0.090 0.000 2.498 166 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.651 166 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.651 166 G C -0.623 174.237 174.900 -0.066 0.000 1.284 166 G CA -0.462 44.587 45.100 -0.085 0.000 0.950 166 G HN 1.275 nan 8.290 nan 0.000 0.511 167 R N 0.139 120.602 120.500 -0.060 0.000 2.585 167 R HA 0.309 4.649 4.340 -0.000 0.000 0.275 167 R C 0.781 177.052 176.300 -0.049 0.000 1.018 167 R CA 0.891 56.963 56.100 -0.046 0.000 1.072 167 R CB -0.312 29.963 30.300 -0.042 0.000 0.953 167 R HN 1.105 nan 8.270 nan 0.000 0.419 168 N N 0.118 118.796 118.700 -0.036 0.000 2.778 168 N HA -0.288 4.452 4.740 -0.000 0.000 0.249 168 N C 0.573 176.060 175.510 -0.039 0.000 1.069 168 N CA 1.149 54.179 53.050 -0.033 0.000 0.831 168 N CB -0.866 37.599 38.487 -0.036 0.000 1.142 168 N HN 0.863 nan 8.380 nan 0.000 0.573 169 S N -0.270 115.401 115.700 -0.049 0.000 2.402 169 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 169 S C 1.688 176.263 174.600 -0.041 0.000 1.030 169 S CA 1.377 59.540 58.200 -0.062 0.000 1.003 169 S CB -0.108 63.043 63.200 -0.082 0.000 0.813 169 S HN 0.312 nan 8.310 nan 0.000 0.477 170 K N 1.319 121.705 120.400 -0.023 0.000 2.032 170 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 170 K C 2.421 179.029 176.600 0.012 0.000 1.048 170 K CA 1.972 58.258 56.287 -0.003 0.000 0.927 170 K CB -1.031 31.472 32.500 0.005 0.000 0.712 170 K HN 0.495 nan 8.250 nan 0.000 0.441 171 T N 0.037 114.597 114.554 0.009 0.000 2.595 171 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 171 T C 1.766 176.495 174.700 0.048 0.000 1.058 171 T CA 1.681 63.795 62.100 0.025 0.000 1.166 171 T CB -0.595 68.279 68.868 0.009 0.000 0.863 171 T HN 0.116 nan 8.240 nan 0.000 0.415 172 V N 1.553 121.478 119.914 0.018 0.000 2.490 172 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 172 V C 2.568 178.714 176.094 0.087 0.000 1.061 172 V CA 2.030 64.347 62.300 0.029 0.000 1.064 172 V CB -0.572 31.213 31.823 -0.063 0.000 0.670 172 V HN 0.369 nan 8.190 nan 0.000 0.461 173 R N -0.425 120.098 120.500 0.039 0.000 2.083 173 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 173 R C 2.262 178.617 176.300 0.091 0.000 1.137 173 R CA 2.262 58.386 56.100 0.041 0.000 0.951 173 R CB -0.275 30.026 30.300 0.001 0.000 0.851 173 R HN 0.546 nan 8.270 nan 0.000 0.434 174 E N -0.029 120.223 120.200 0.088 0.000 2.058 174 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 174 E C 1.532 178.200 176.600 0.114 0.000 0.997 174 E CA 1.624 58.075 56.400 0.086 0.000 0.801 174 E CB -0.447 29.295 29.700 0.071 0.000 0.746 174 E HN 0.376 nan 8.360 nan 0.000 0.450 175 F N 0.688 120.640 119.950 0.004 0.000 2.087 175 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 175 F C 1.786 177.592 175.800 0.010 0.000 1.100 175 F CA 1.603 59.606 58.000 0.005 0.000 1.226 175 F CB -0.180 38.819 39.000 -0.002 0.000 0.983 175 F HN -0.001 nan 8.300 nan 0.000 0.479 176 L N 0.025 121.427 121.223 0.300 0.000 2.056 176 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 176 L C 2.347 179.250 176.870 0.056 0.000 1.078 176 L CA 1.610 56.560 54.840 0.183 0.000 0.749 176 L CB -0.995 41.176 42.059 0.186 0.000 0.901 176 L HN 0.146 nan 8.230 nan 0.000 0.433 177 E N 0.504 120.741 120.200 0.061 0.000 2.284 177 E HA -0.240 4.110 4.350 -0.000 0.000 0.200 177 E C 1.782 178.377 176.600 -0.008 0.000 1.008 177 E CA 1.316 57.741 56.400 0.042 0.000 0.829 177 E CB 0.112 29.843 29.700 0.052 0.000 0.744 177 E HN 0.552 nan 8.360 nan 0.000 0.491 178 K N -1.055 119.306 120.400 -0.065 0.000 2.474 178 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 178 K C 0.391 176.893 176.600 -0.164 0.000 1.248 178 K CA -0.056 56.169 56.287 -0.103 0.000 0.946 178 K CB 0.294 32.728 32.500 -0.110 0.000 1.102 178 K HN -0.122 nan 8.250 nan 0.000 0.541 179 N N 3.484 122.025 118.700 -0.264 0.000 2.555 179 N HA 0.014 4.754 4.740 -0.000 0.000 0.244 179 N C -0.529 174.919 175.510 -0.104 0.000 1.114 179 N CA 0.273 53.143 53.050 -0.299 0.000 0.963 179 N CB 0.658 38.711 38.487 -0.724 0.000 1.276 179 N HN 0.338 nan 8.380 nan 0.000 0.510 183 P HA 0.078 nan 4.420 nan 0.000 0.212 183 P C 0.503 177.835 177.300 0.054 0.000 1.069 183 P CA 0.631 63.762 63.100 0.052 0.000 1.331 183 P CB -0.592 31.143 31.700 0.058 0.000 1.513 184 A N 2.182 125.031 122.820 0.048 0.000 2.142 184 A HA 0.092 4.412 4.320 -0.000 0.000 0.208 184 A C 0.559 178.174 177.584 0.052 0.000 1.344 184 A CA 0.877 52.943 52.037 0.048 0.000 1.045 184 A CB -0.553 18.471 19.000 0.039 0.000 0.784 184 A HN 0.359 nan 8.150 nan 0.000 0.509 185 T N -2.396 112.194 114.554 0.059 0.000 3.047 185 T HA 0.232 4.582 4.350 -0.000 0.000 0.340 185 T C 1.071 175.815 174.700 0.073 0.000 1.421 185 T CA -0.359 61.779 62.100 0.063 0.000 1.090 185 T CB 1.633 70.539 68.868 0.064 0.000 1.292 185 T HN -0.080 nan 8.240 nan 0.000 0.480 186 V N 1.814 121.771 119.914 0.072 0.000 2.250 186 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 186 V C 2.533 178.682 176.094 0.092 0.000 1.060 186 V CA 2.532 64.875 62.300 0.072 0.000 1.030 186 V CB -0.599 31.264 31.823 0.067 0.000 0.643 186 V HN 1.023 nan 8.190 nan 0.000 0.445 187 E N 0.452 120.737 120.200 0.142 0.000 2.048 187 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 187 E C 2.271 179.022 176.600 0.251 0.000 1.021 187 E CA 2.253 58.808 56.400 0.259 0.000 0.825 187 E CB -0.202 29.614 29.700 0.194 0.000 0.756 187 E HN 0.883 nan 8.360 nan 0.000 0.454 188 E N -0.100 120.192 120.200 0.154 0.000 2.150 188 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 188 E C 2.391 179.052 176.600 0.101 0.000 0.985 188 E CA 1.044 57.522 56.400 0.131 0.000 0.814 188 E CB -0.619 29.137 29.700 0.093 0.000 0.752 188 E HN 0.308 nan 8.360 nan 0.000 0.466 189 C N 1.079 120.423 119.300 0.073 0.000 2.429 189 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 189 C C 2.729 177.726 174.990 0.012 0.000 1.262 189 C CA 0.847 59.894 59.018 0.048 0.000 1.733 189 C CB -0.836 26.930 27.740 0.043 0.000 2.010 189 C HN 0.386 nan 8.230 nan 0.000 0.483 190 V N 1.223 121.117 119.914 -0.033 0.000 2.255 190 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 190 V C 2.522 178.535 176.094 -0.134 0.000 1.051 190 V CA 2.418 64.604 62.300 -0.190 0.000 1.018 190 V CB -0.883 30.642 31.823 -0.498 0.000 0.641 190 V HN 0.607 nan 8.190 nan 0.000 0.445 191 K N -0.259 120.170 120.400 0.048 0.000 2.000 191 K HA -0.286 4.034 4.320 -0.000 0.000 0.218 191 K C 2.201 178.861 176.600 0.100 0.000 1.053 191 K CA 2.328 58.718 56.287 0.171 0.000 0.946 191 K CB -0.477 32.156 32.500 0.222 0.000 0.723 191 K HN 0.279 nan 8.250 nan 0.000 0.446 192 L N 1.349 122.639 121.223 0.113 0.000 2.021 192 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 192 L C 2.143 179.064 176.870 0.085 0.000 1.074 192 L CA 2.254 57.191 54.840 0.161 0.000 0.760 192 L CB -1.043 41.108 42.059 0.153 0.000 0.889 192 L HN 0.332 nan 8.230 nan 0.000 0.433 193 T N -1.273 113.285 114.554 0.008 0.000 2.746 193 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 193 T C 1.955 176.582 174.700 -0.121 0.000 1.039 193 T CA 1.576 63.642 62.100 -0.058 0.000 1.142 193 T CB -0.366 68.459 68.868 -0.072 0.000 0.866 193 T HN 0.226 nan 8.240 nan 0.000 0.444 194 V N 1.483 121.334 119.914 -0.104 0.000 2.261 194 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 194 V C 2.591 178.594 176.094 -0.153 0.000 1.047 194 V CA 1.649 63.885 62.300 -0.108 0.000 1.015 194 V CB -0.622 31.171 31.823 -0.050 0.000 0.642 194 V HN 0.367 nan 8.190 nan 0.000 0.446 195 R N 1.043 121.468 120.500 -0.125 0.000 2.112 195 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 195 R C 2.637 178.496 176.300 -0.735 0.000 1.137 195 R CA 2.203 58.174 56.100 -0.215 0.000 0.944 195 R CB -0.809 29.553 30.300 0.105 0.000 0.857 195 R HN 0.725 nan 8.270 nan 0.000 0.435 196 S N 1.356 116.440 115.700 -1.028 0.000 2.353 196 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 196 S C 2.113 176.368 174.600 -0.576 0.000 1.035 196 S CA 1.209 58.665 58.200 -1.241 0.000 1.025 196 S CB -0.748 62.115 63.200 -0.563 0.000 0.902 196 S HN 0.222 nan 8.310 nan 0.000 0.440 197 L N 0.970 121.987 121.223 -0.343 0.000 2.081 197 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 197 L C 2.651 179.409 176.870 -0.188 0.000 1.080 197 L CA 1.213 55.924 54.840 -0.216 0.000 0.754 197 L CB -0.658 41.307 42.059 -0.157 0.000 0.893 197 L HN 0.320 nan 8.230 nan 0.000 0.433 198 L N -0.616 120.488 121.223 -0.199 0.000 2.046 198 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 198 L C 2.512 179.308 176.870 -0.124 0.000 1.077 198 L CA 0.902 55.663 54.840 -0.133 0.000 0.747 198 L CB -0.581 41.416 42.059 -0.103 0.000 0.896 198 L HN 0.287 nan 8.230 nan 0.000 0.432 199 E N -0.380 119.711 120.200 -0.181 0.000 2.393 199 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 199 E C 1.766 178.319 176.600 -0.078 0.000 1.025 199 E CA 1.041 57.372 56.400 -0.114 0.000 0.856 199 E CB -0.100 29.519 29.700 -0.135 0.000 0.771 199 E HN 0.434 nan 8.360 nan 0.000 0.526 200 V N -1.194 118.665 119.914 -0.092 0.000 3.165 200 V HA -0.025 4.095 4.120 -0.000 0.000 0.231 200 V C 2.131 178.187 176.094 -0.063 0.000 1.365 200 V CA 0.205 62.464 62.300 -0.068 0.000 1.286 200 V CB 0.110 31.888 31.823 -0.075 0.000 1.081 200 V HN -0.053 nan 8.190 nan 0.000 0.477 201 V N -0.062 119.807 119.914 -0.075 0.000 2.317 201 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 201 V C 0.833 176.899 176.094 -0.047 0.000 1.065 201 V CA 1.857 64.119 62.300 -0.064 0.000 1.049 201 V CB -0.557 31.224 31.823 -0.070 0.000 0.651 201 V HN 0.830 nan 8.190 nan 0.000 0.450 202 Q N -0.251 119.523 119.800 -0.044 0.000 2.272 202 Q HA -0.119 4.221 4.340 -0.000 0.000 0.307 202 Q C 0.275 176.259 176.000 -0.026 0.000 1.223 202 Q CA 0.899 56.683 55.803 -0.031 0.000 0.696 202 Q CB -2.276 26.446 28.738 -0.026 0.000 0.943 202 Q HN 0.733 nan 8.270 nan 0.000 0.330 207 A N 2.680 125.495 122.820 -0.008 0.000 1.824 207 A HA 0.168 4.488 4.320 -0.000 0.000 0.215 207 A C 2.187 179.765 177.584 -0.010 0.000 1.244 207 A CA 1.970 54.005 52.037 -0.003 0.000 0.604 207 A CB -0.578 18.424 19.000 0.002 0.000 0.900 207 A HN 1.213 nan 8.150 nan 0.000 0.455 208 K N 0.222 120.616 120.400 -0.010 0.000 2.520 208 K HA -0.087 4.233 4.320 -0.000 0.000 0.197 208 K C 1.357 177.944 176.600 -0.021 0.000 1.043 208 K CA 1.580 57.860 56.287 -0.013 0.000 0.944 208 K CB -0.486 32.008 32.500 -0.010 0.000 0.770 208 K HN 0.508 nan 8.250 nan 0.000 0.480 209 N N 0.297 118.982 118.700 -0.025 0.000 2.309 209 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 209 N C -0.045 175.438 175.510 -0.045 0.000 1.018 209 N CA 0.698 53.728 53.050 -0.034 0.000 0.876 209 N CB 0.145 38.612 38.487 -0.034 0.000 0.972 209 N HN 0.241 nan 8.380 nan 0.000 0.434 210 I N 1.188 121.732 120.570 -0.043 0.000 2.493 210 I HA 0.180 4.350 4.170 -0.000 0.000 0.298 210 I C -0.627 175.460 176.117 -0.050 0.000 0.998 210 I CA -0.676 60.591 61.300 -0.055 0.000 1.137 210 I CB 1.976 39.940 38.000 -0.060 0.000 1.310 210 I HN 0.033 nan 8.210 nan 0.000 0.445 211 E N 6.820 126.985 120.200 -0.058 0.000 2.224 211 E HA 0.589 4.939 4.350 -0.000 0.000 0.265 211 E C -1.472 175.090 176.600 -0.063 0.000 0.878 211 E CA -0.771 55.598 56.400 -0.051 0.000 0.759 211 E CB 2.617 32.292 29.700 -0.041 0.000 1.164 211 E HN 0.295 nan 8.360 nan 0.000 0.414 212 I N 2.716 123.246 120.570 -0.066 0.000 2.436 212 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 212 I C -0.554 175.527 176.117 -0.059 0.000 1.010 212 I CA -0.562 60.690 61.300 -0.081 0.000 1.098 212 I CB 1.824 39.745 38.000 -0.131 0.000 1.266 212 I HN 0.635 nan 8.210 nan 0.000 0.434 213 T N 5.645 120.173 114.554 -0.044 0.000 2.824 213 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 213 T C -0.181 174.515 174.700 -0.007 0.000 0.993 213 T CA -0.447 61.642 62.100 -0.018 0.000 0.967 213 T CB 2.289 71.155 68.868 -0.004 0.000 0.960 213 T HN 0.209 nan 8.240 nan 0.000 0.441 214 V N 3.294 123.213 119.914 0.008 0.000 2.513 214 V HA 0.707 4.827 4.120 -0.000 0.000 0.299 214 V C -0.264 175.872 176.094 0.070 0.000 1.035 214 V CA -0.848 61.472 62.300 0.032 0.000 0.889 214 V CB 1.807 33.644 31.823 0.023 0.000 0.988 214 V HN 0.683 nan 8.190 nan 0.000 0.440 215 V N 5.159 125.151 119.914 0.129 0.000 2.483 215 V HA 0.624 4.744 4.120 -0.000 0.000 0.297 215 V C -0.436 175.853 176.094 0.325 0.000 1.027 215 V CA -0.371 62.054 62.300 0.209 0.000 0.855 215 V CB 1.399 33.369 31.823 0.245 0.000 0.995 215 V HN 0.928 nan 8.190 nan 0.000 0.424 216 K N 5.839 126.286 120.400 0.078 0.000 2.238 216 K HA 0.638 4.958 4.320 -0.000 0.000 0.239 216 K C -2.677 173.469 176.600 -0.757 0.000 0.987 216 K CA -2.115 54.032 56.287 -0.233 0.000 0.857 216 K CB 2.081 34.498 32.500 -0.138 0.000 1.154 216 K HN 0.443 nan 8.250 nan 0.000 0.439 217 P HA -0.106 nan 4.420 nan 0.000 0.269 217 P C -1.118 175.953 177.300 -0.381 0.000 1.217 217 P CA 0.450 62.946 63.100 -1.006 0.000 0.783 217 P CB 0.280 31.597 31.700 -0.640 0.000 0.898 218 D N 1.038 121.316 120.400 -0.202 0.000 2.812 218 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 218 D C -0.424 175.849 176.300 -0.045 0.000 1.162 218 D CA 1.155 55.106 54.000 -0.083 0.000 0.740 218 D CB -1.409 39.343 40.800 -0.079 0.000 1.000 218 D HN 0.480 nan 8.370 nan 0.000 0.416 219 S N -0.664 115.048 115.700 0.020 0.000 3.473 219 S HA -0.253 4.216 4.470 -0.000 0.000 0.339 219 S C 0.116 174.728 174.600 0.021 0.000 1.148 219 S CA 1.066 59.299 58.200 0.056 0.000 0.969 219 S CB -0.464 62.766 63.200 0.050 0.000 0.936 219 S HN 0.588 nan 8.310 nan 0.000 0.530 220 D N 1.093 121.481 120.400 -0.019 0.000 2.468 220 D HA 0.549 5.189 4.640 -0.000 0.000 0.218 220 D C -0.206 176.100 176.300 0.009 0.000 1.155 220 D CA -0.000 53.987 54.000 -0.022 0.000 0.924 220 D CB 0.064 40.826 40.800 -0.064 0.000 1.029 220 D HN 0.425 nan 8.370 nan 0.000 0.515 221 I N 2.635 123.222 120.570 0.028 0.000 2.545 221 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 221 I C -0.839 175.296 176.117 0.030 0.000 1.040 221 I CA -1.043 60.282 61.300 0.042 0.000 1.068 221 I CB 2.511 40.544 38.000 0.055 0.000 1.251 221 I HN -0.016 nan 8.210 nan 0.000 0.424 222 V N 5.642 125.572 119.914 0.028 0.000 2.817 222 V HA 0.744 4.864 4.120 -0.000 0.000 0.303 222 V C -0.917 175.185 176.094 0.013 0.000 1.151 222 V CA -0.267 62.044 62.300 0.020 0.000 0.929 222 V CB 1.979 33.812 31.823 0.017 0.000 1.030 222 V HN 0.799 nan 8.190 nan 0.000 0.427 223 A N 6.565 129.391 122.820 0.010 0.000 2.309 223 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 223 A C -0.845 176.740 177.584 0.000 0.000 1.165 223 A CA -0.458 51.580 52.037 0.001 0.000 0.821 223 A CB 0.724 19.726 19.000 0.003 0.000 1.102 223 A HN 0.827 nan 8.150 nan 0.000 0.500 224 L N 2.120 123.336 121.223 -0.010 0.000 2.371 224 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 224 L C 1.187 178.058 176.870 0.002 0.000 1.124 224 L CA 0.513 55.351 54.840 -0.003 0.000 0.816 224 L CB 0.997 43.042 42.059 -0.024 0.000 1.129 224 L HN 0.800 nan 8.230 nan 0.000 0.448 225 S N 0.667 116.376 115.700 0.015 0.000 2.592 225 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 225 S C 1.316 175.926 174.600 0.016 0.000 1.326 225 S CA -0.263 57.945 58.200 0.014 0.000 1.024 225 S CB 0.725 63.937 63.200 0.018 0.000 0.921 225 S HN 0.590 nan 8.310 nan 0.000 0.527 226 S N 1.901 117.608 115.700 0.011 0.000 2.399 226 S HA -0.260 4.210 4.470 -0.000 0.000 0.235 226 S C 1.559 176.172 174.600 0.021 0.000 1.063 226 S CA 2.221 60.427 58.200 0.010 0.000 1.070 226 S CB -0.677 62.527 63.200 0.007 0.000 0.904 226 S HN 0.869 nan 8.310 nan 0.000 0.456 227 E N 0.905 121.120 120.200 0.026 0.000 2.112 227 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 227 E C 2.093 178.729 176.600 0.059 0.000 0.979 227 E CA 0.725 57.145 56.400 0.035 0.000 0.814 227 E CB -0.220 29.495 29.700 0.025 0.000 0.762 227 E HN 0.575 nan 8.360 nan 0.000 0.460 228 E N 0.285 120.527 120.200 0.071 0.000 2.118 228 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 228 E C 1.944 178.673 176.600 0.215 0.000 0.992 228 E CA 0.833 57.308 56.400 0.124 0.000 0.804 228 E CB -0.100 29.666 29.700 0.110 0.000 0.741 228 E HN 0.293 nan 8.360 nan 0.000 0.458 229 I N 1.041 121.687 120.570 0.127 0.000 2.133 229 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 229 I C 2.306 178.514 176.117 0.152 0.000 1.074 229 I CA 0.709 62.076 61.300 0.111 0.000 1.342 229 I CB -0.351 37.658 38.000 0.015 0.000 1.053 229 I HN 0.079 nan 8.210 nan 0.000 0.404 230 N N 1.056 119.808 118.700 0.088 0.000 2.096 230 N HA -0.269 4.471 4.740 -0.000 0.000 0.195 230 N C 1.843 177.398 175.510 0.074 0.000 1.017 230 N CA 1.745 54.833 53.050 0.064 0.000 0.870 230 N CB -0.190 38.319 38.487 0.037 0.000 1.024 230 N HN 0.374 nan 8.380 nan 0.000 0.434 231 Q N -1.574 118.275 119.800 0.081 0.000 2.096 231 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 231 Q C 1.691 177.688 176.000 -0.005 0.000 0.982 231 Q CA 1.556 57.371 55.803 0.019 0.000 0.850 231 Q CB -0.252 28.476 28.738 -0.017 0.000 0.901 231 Q HN 0.565 nan 8.270 nan 0.000 0.422 232 Y N -0.149 120.150 120.300 -0.001 0.000 2.200 232 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 232 Y C 2.369 178.267 175.900 -0.003 0.000 1.137 232 Y CA 0.899 58.999 58.100 0.001 0.000 1.163 232 Y CB -0.384 38.076 38.460 -0.001 0.000 0.988 232 Y HN -0.105 nan 8.280 nan 0.000 0.518 233 V N -0.454 119.554 119.914 0.157 0.000 2.231 233 V HA -0.397 3.723 4.120 -0.000 0.000 0.248 233 V C 2.232 178.354 176.094 0.047 0.000 1.054 233 V CA 2.535 64.880 62.300 0.076 0.000 1.015 233 V CB -1.213 30.638 31.823 0.047 0.000 0.638 233 V HN 0.458 nan 8.190 nan 0.000 0.444 234 T N -0.818 113.755 114.554 0.032 0.000 2.607 234 T HA -0.358 3.992 4.350 -0.000 0.000 0.267 234 T C 1.912 176.615 174.700 0.004 0.000 1.049 234 T CA 2.162 64.269 62.100 0.011 0.000 1.162 234 T CB -0.376 68.492 68.868 0.000 0.000 0.863 234 T HN 0.543 nan 8.240 nan 0.000 0.424 235 Q N -0.030 119.763 119.800 -0.011 0.000 2.297 235 Q HA -0.070 4.270 4.340 -0.000 0.000 0.208 235 Q C 2.126 178.132 176.000 0.010 0.000 0.981 235 Q CA 1.040 56.830 55.803 -0.022 0.000 0.876 235 Q CB -0.241 28.452 28.738 -0.076 0.000 0.921 235 Q HN 0.590 nan 8.270 nan 0.000 0.446 236 I N -0.202 120.389 120.570 0.035 0.000 2.339 236 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 236 I C 1.966 178.105 176.117 0.037 0.000 1.096 236 I CA 0.755 62.085 61.300 0.050 0.000 1.408 236 I CB -0.200 37.840 38.000 0.067 0.000 1.092 236 I HN 0.189 nan 8.210 nan 0.000 0.423 237 E N 0.630 120.846 120.200 0.027 0.000 2.204 237 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 237 E C 2.121 178.732 176.600 0.017 0.000 0.990 237 E CA 1.010 57.422 56.400 0.020 0.000 0.821 237 E CB 0.008 29.716 29.700 0.014 0.000 0.750 237 E HN 0.549 nan 8.360 nan 0.000 0.477 238 Q N 0.438 120.247 119.800 0.014 0.000 2.049 238 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 238 Q C 1.437 177.446 176.000 0.014 0.000 0.971 238 Q CA 0.758 56.567 55.803 0.010 0.000 0.833 238 Q CB 0.071 28.810 28.738 0.002 0.000 0.896 238 Q HN 0.207 nan 8.270 nan 0.000 0.434 239 E N 0.148 120.361 120.200 0.020 0.000 2.461 239 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 239 E C 0.969 177.589 176.600 0.032 0.000 1.129 239 E CA 0.268 56.683 56.400 0.026 0.000 0.902 239 E CB 0.291 30.011 29.700 0.033 0.000 0.963 239 E HN 0.125 nan 8.360 nan 0.000 0.503 240 K N -0.657 119.760 120.400 0.029 0.000 2.410 240 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 240 K C 1.712 178.325 176.600 0.021 0.000 1.268 240 K CA -0.068 56.238 56.287 0.030 0.000 0.896 240 K CB 0.440 32.959 32.500 0.033 0.000 1.401 240 K HN -0.056 nan 8.250 nan 0.000 0.479 241 Q N 0.915 120.725 119.800 0.017 0.000 2.291 241 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 241 Q C 0.302 176.308 176.000 0.010 0.000 0.970 241 Q CA 0.981 56.791 55.803 0.012 0.000 0.876 241 Q CB 0.225 28.969 28.738 0.009 0.000 0.935 241 Q HN 0.271 nan 8.270 nan 0.000 0.455 242 E N 0.718 120.925 120.200 0.011 0.000 2.335 242 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 242 E C 0.079 176.684 176.600 0.009 0.000 1.150 242 E CA -0.005 56.400 56.400 0.008 0.000 1.001 242 E CB 0.137 29.842 29.700 0.008 0.000 1.127 242 E HN 0.210 nan 8.360 nan 0.000 0.462 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481