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 2c8u_1_B DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIQMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.349 176.300 0.082 0.000 2.045 4 D CA 0.000 54.015 54.000 0.026 0.000 0.868 4 D CB 0.000 40.814 40.800 0.023 0.000 0.688 5 H N 3.435 122.488 119.070 -0.028 0.000 2.481 5 H HA 0.636 5.184 4.556 -0.013 0.000 0.333 5 H C -0.597 174.725 175.328 -0.010 0.000 1.066 5 H CA -0.429 55.610 56.048 -0.015 0.000 1.209 5 H CB 0.750 30.495 29.762 -0.027 0.000 1.445 5 H HN 0.282 nan 8.280 nan 0.000 0.488 6 I N 5.223 125.557 120.570 -0.394 0.000 2.315 6 I HA 0.230 4.391 4.170 -0.014 0.000 0.291 6 I C -0.196 175.700 176.117 -0.367 0.000 1.006 6 I CA -0.538 60.598 61.300 -0.274 0.000 1.265 6 I CB 1.055 39.009 38.000 -0.078 0.000 1.387 6 I HN 0.449 nan 8.210 nan 0.000 0.475 7 K N 5.578 125.845 120.400 -0.223 0.000 2.358 7 K HA 0.520 4.832 4.320 -0.014 0.000 0.260 7 K C -1.259 175.361 176.600 0.034 0.000 0.956 7 K CA -0.536 55.703 56.287 -0.080 0.000 0.834 7 K CB 1.640 34.113 32.500 -0.045 0.000 1.102 7 K HN 0.348 nan 8.250 nan 0.000 0.431 8 V N 6.564 126.561 119.914 0.138 0.000 2.348 8 V HA 0.341 4.452 4.120 -0.014 0.000 0.270 8 V C -0.065 176.230 176.094 0.335 0.000 1.037 8 V CA -0.565 61.840 62.300 0.174 0.000 0.872 8 V CB 0.604 32.478 31.823 0.085 0.000 1.002 8 V HN 0.667 nan 8.190 nan 0.000 0.464 9 I N 7.410 128.160 120.570 0.299 0.000 2.354 9 I HA 0.620 4.781 4.170 -0.014 0.000 0.292 9 I C -0.448 175.868 176.117 0.331 0.000 0.989 9 I CA -0.492 60.982 61.300 0.290 0.000 1.188 9 I CB 1.032 39.207 38.000 0.292 0.000 1.342 9 I HN 0.760 nan 8.210 nan 0.000 0.457 10 Y N 4.232 124.579 120.300 0.078 0.000 2.713 10 Y HA 0.486 5.028 4.550 -0.013 0.000 0.335 10 Y C -0.610 175.323 175.900 0.054 0.000 1.222 10 Y CA -1.452 56.640 58.100 -0.014 0.000 1.061 10 Y CB 0.408 38.798 38.460 -0.116 0.000 1.314 10 Y HN 0.383 nan 8.280 nan 0.000 0.453 11 F N -0.972 118.965 119.950 -0.022 0.000 2.490 11 F HA 0.418 4.937 4.527 -0.013 0.000 0.280 11 F C 0.216 176.059 175.800 0.071 0.000 1.030 11 F CA -0.186 57.754 58.000 -0.099 0.000 1.367 11 F CB -0.000 38.902 39.000 -0.163 0.000 1.131 11 F HN 0.447 nan 8.300 nan 0.000 0.632 12 N N 1.364 119.933 118.700 -0.219 0.000 2.406 12 N HA 0.179 4.911 4.740 -0.014 0.000 0.251 12 N C 1.169 176.768 175.510 0.148 0.000 1.069 12 N CA 0.262 53.291 53.050 -0.035 0.000 0.947 12 N CB 1.466 39.807 38.487 -0.243 0.000 1.111 12 N HN 0.451 nan 8.380 nan 0.000 0.497 13 G N 2.791 111.726 108.800 0.225 0.000 2.432 13 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.219 13 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.219 13 G C 1.227 176.176 174.900 0.082 0.000 1.135 13 G CA 0.523 45.752 45.100 0.216 0.000 0.767 13 G HN 0.550 nan 8.290 nan 0.000 0.550 14 R N 0.988 121.545 120.500 0.095 0.000 2.388 14 R HA 0.192 4.524 4.340 -0.014 0.000 0.247 14 R C 1.281 177.702 176.300 0.201 0.000 0.931 14 R CA 0.283 56.465 56.100 0.137 0.000 1.082 14 R CB -0.156 30.256 30.300 0.187 0.000 1.135 14 R HN 0.282 nan 8.270 nan 0.000 0.525 15 G N 0.345 109.177 108.800 0.053 0.000 2.630 15 G HA2 0.122 4.073 3.960 -0.014 0.000 0.223 15 G HA3 0.122 4.073 3.960 -0.014 0.000 0.223 15 G C 0.647 175.546 174.900 -0.002 0.000 1.434 15 G CA -0.556 44.544 45.100 -0.001 0.000 1.057 15 G HN 0.065 nan 8.290 nan 0.000 0.570 16 R N -0.367 120.091 120.500 -0.070 0.000 2.280 16 R HA 0.069 4.401 4.340 -0.014 0.000 0.207 16 R C 2.460 178.700 176.300 -0.101 0.000 1.043 16 R CA 0.767 56.844 56.100 -0.037 0.000 1.006 16 R CB -0.120 30.160 30.300 -0.034 0.000 0.885 16 R HN 0.382 nan 8.270 nan 0.000 0.467 17 A N 1.009 123.710 122.820 -0.198 0.000 2.119 17 A HA -0.118 4.194 4.320 -0.014 0.000 0.217 17 A C 1.643 179.070 177.584 -0.261 0.000 1.153 17 A CA 0.804 52.670 52.037 -0.285 0.000 0.692 17 A CB -0.112 18.544 19.000 -0.573 0.000 0.799 17 A HN 0.289 nan 8.150 nan 0.000 0.458 18 E N 0.407 120.501 120.200 -0.177 0.000 2.085 18 E HA -0.195 4.146 4.350 -0.014 0.000 0.194 18 E C 2.326 178.850 176.600 -0.128 0.000 0.994 18 E CA 1.616 57.948 56.400 -0.114 0.000 0.801 18 E CB -0.169 29.498 29.700 -0.055 0.000 0.743 18 E HN 0.819 nan 8.360 nan 0.000 0.453 19 S N 0.523 116.156 115.700 -0.111 0.000 2.402 19 S HA -0.098 4.364 4.470 -0.014 0.000 0.229 19 S C 2.020 176.532 174.600 -0.147 0.000 1.021 19 S CA 0.572 58.708 58.200 -0.107 0.000 0.974 19 S CB -0.371 62.791 63.200 -0.064 0.000 0.800 19 S HN 0.170 nan 8.310 nan 0.000 0.484 20 I N 1.741 122.207 120.570 -0.174 0.000 2.193 20 I HA -0.185 3.976 4.170 -0.014 0.000 0.240 20 I C 3.016 178.915 176.117 -0.363 0.000 1.084 20 I CA 1.423 62.590 61.300 -0.222 0.000 1.365 20 I CB -0.537 37.340 38.000 -0.204 0.000 1.064 20 I HN 0.334 nan 8.210 nan 0.000 0.410 21 Q N 0.386 119.939 119.800 -0.411 0.000 2.050 21 Q HA -0.208 4.124 4.340 -0.014 0.000 0.202 21 Q C 2.332 178.022 176.000 -0.518 0.000 0.980 21 Q CA 1.658 57.133 55.803 -0.546 0.000 0.840 21 Q CB -0.199 28.378 28.738 -0.269 0.000 0.898 21 Q HN 0.500 nan 8.270 nan 0.000 0.424 22 M N -0.110 119.233 119.600 -0.427 0.000 2.159 22 M HA -0.153 4.318 4.480 -0.014 0.000 0.263 22 M C 2.148 178.272 176.300 -0.294 0.000 1.063 22 M CA 1.367 56.417 55.300 -0.416 0.000 1.110 22 M CB -0.342 32.106 32.600 -0.253 0.000 1.374 22 M HN 0.220 nan 8.290 nan 0.000 0.411 23 T N 1.382 115.792 114.554 -0.241 0.000 2.708 23 T HA -0.119 4.222 4.350 -0.014 0.000 0.266 23 T C 1.838 176.401 174.700 -0.229 0.000 1.037 23 T CA 1.238 63.225 62.100 -0.189 0.000 1.146 23 T CB -0.417 68.366 68.868 -0.142 0.000 0.865 23 T HN 0.316 nan 8.240 nan 0.000 0.435 24 L N 0.631 121.679 121.223 -0.292 0.000 2.046 24 L HA -0.093 4.239 4.340 -0.014 0.000 0.208 24 L C 2.723 179.500 176.870 -0.156 0.000 1.077 24 L CA 0.898 55.578 54.840 -0.266 0.000 0.747 24 L CB -0.816 41.008 42.059 -0.392 0.000 0.896 24 L HN 0.135 nan 8.230 nan 0.000 0.432 25 V N 0.307 120.121 119.914 -0.166 0.000 2.255 25 V HA -0.343 3.769 4.120 -0.014 0.000 0.247 25 V C 2.774 178.794 176.094 -0.123 0.000 1.051 25 V CA 2.045 64.269 62.300 -0.127 0.000 1.018 25 V CB -0.901 30.725 31.823 -0.329 0.000 0.641 25 V HN 0.509 nan 8.190 nan 0.000 0.445 26 A N -0.297 122.431 122.820 -0.153 0.000 1.972 26 A HA -0.059 4.253 4.320 -0.014 0.000 0.219 26 A C 2.271 179.794 177.584 -0.101 0.000 1.169 26 A CA 1.866 53.839 52.037 -0.107 0.000 0.635 26 A CB -0.637 18.304 19.000 -0.100 0.000 0.810 26 A HN 0.616 nan 8.150 nan 0.000 0.446 27 A N -1.544 121.178 122.820 -0.163 0.000 2.206 27 A HA 0.384 4.695 4.320 -0.014 0.000 0.211 27 A C 1.787 179.259 177.584 -0.187 0.000 1.158 27 A CA 1.217 53.112 52.037 -0.238 0.000 0.761 27 A CB -1.043 17.623 19.000 -0.557 0.000 0.801 27 A HN 1.924 nan 8.150 nan 0.000 0.473 28 G N -1.133 107.598 108.800 -0.116 0.000 2.246 28 G HA2 -0.153 3.799 3.960 -0.014 0.000 0.273 28 G HA3 -0.153 3.799 3.960 -0.014 0.000 0.273 28 G C -0.052 174.815 174.900 -0.054 0.000 1.055 28 G CA 0.255 45.319 45.100 -0.059 0.000 0.851 28 G HN 0.852 nan 8.290 nan 0.000 0.500 29 V N 0.706 120.579 119.914 -0.069 0.000 2.398 29 V HA 0.412 4.524 4.120 -0.014 0.000 0.286 29 V C 0.337 176.484 176.094 0.087 0.000 1.026 29 V CA -1.420 60.862 62.300 -0.030 0.000 0.868 29 V CB 1.625 33.375 31.823 -0.121 0.000 0.982 29 V HN 0.345 nan 8.190 nan 0.000 0.443 30 N N 3.930 122.667 118.700 0.062 0.000 2.518 30 N HA 0.439 5.171 4.740 -0.014 0.000 0.266 30 N C -0.747 174.833 175.510 0.117 0.000 1.196 30 N CA 0.046 53.118 53.050 0.037 0.000 0.947 30 N CB 0.894 39.387 38.487 0.011 0.000 1.098 30 N HN 0.760 nan 8.380 nan 0.000 0.450 31 Y N -2.156 118.121 120.300 -0.038 0.000 2.656 31 Y HA 0.486 5.028 4.550 -0.013 0.000 0.334 31 Y C -0.804 175.075 175.900 -0.034 0.000 1.179 31 Y CA -1.310 56.739 58.100 -0.084 0.000 1.050 31 Y CB 1.028 39.437 38.460 -0.085 0.000 1.308 31 Y HN 0.427 nan 8.280 nan 0.000 0.456 32 E N 1.517 121.725 120.200 0.013 0.000 2.158 32 E HA 0.278 4.619 4.350 -0.014 0.000 0.271 32 E C -1.485 175.238 176.600 0.205 0.000 0.911 32 E CA -0.815 55.615 56.400 0.052 0.000 0.767 32 E CB 1.046 30.832 29.700 0.143 0.000 1.120 32 E HN 0.648 nan 8.360 nan 0.000 0.405 33 D N 3.735 124.269 120.400 0.223 0.000 2.312 33 D HA 0.103 4.735 4.640 -0.014 0.000 0.252 33 D C -0.740 175.686 176.300 0.210 0.000 1.150 33 D CA 0.223 54.438 54.000 0.358 0.000 0.870 33 D CB 1.331 42.387 40.800 0.426 0.000 1.153 33 D HN 0.464 nan 8.370 nan 0.000 0.457 34 E N 2.537 122.843 120.200 0.176 0.000 2.141 34 E HA 0.253 4.595 4.350 -0.014 0.000 0.259 34 E C -0.741 175.747 176.600 -0.186 0.000 0.883 34 E CA -0.812 55.612 56.400 0.040 0.000 0.744 34 E CB 0.987 30.744 29.700 0.096 0.000 1.150 34 E HN 0.150 nan 8.360 nan 0.000 0.420 35 R N 4.536 124.864 120.500 -0.285 0.000 2.297 35 R HA 0.326 4.658 4.340 -0.014 0.000 0.308 35 R C -0.499 175.702 176.300 -0.165 0.000 1.029 35 R CA -0.457 55.357 56.100 -0.475 0.000 0.929 35 R CB 0.610 30.671 30.300 -0.398 0.000 1.046 35 R HN 0.471 nan 8.270 nan 0.000 0.461 36 I N 3.787 124.294 120.570 -0.104 0.000 2.336 36 I HA 0.164 4.326 4.170 -0.014 0.000 0.292 36 I C 0.519 176.675 176.117 0.065 0.000 0.991 36 I CA -0.315 61.008 61.300 0.038 0.000 1.227 36 I CB 1.220 39.286 38.000 0.111 0.000 1.366 36 I HN 0.743 nan 8.210 nan 0.000 0.466 37 S N 5.157 120.911 115.700 0.090 0.000 2.603 37 S HA 0.179 4.641 4.470 -0.014 0.000 0.268 37 S C 1.054 175.755 174.600 0.169 0.000 1.317 37 S CA -0.345 57.932 58.200 0.128 0.000 1.012 37 S CB 0.866 64.138 63.200 0.120 0.000 0.926 37 S HN 0.540 nan 8.310 nan 0.000 0.539 38 F N 1.919 121.885 119.950 0.027 0.000 2.126 38 F HA -0.140 4.379 4.527 -0.014 0.000 0.299 38 F C 2.428 178.275 175.800 0.078 0.000 1.096 38 F CA 1.990 60.004 58.000 0.022 0.000 1.255 38 F CB -0.523 38.477 39.000 -0.001 0.000 0.997 38 F HN 0.653 nan 8.300 nan 0.000 0.479 39 Q N 0.207 120.156 119.800 0.248 0.000 2.124 39 Q HA -0.188 4.143 4.340 -0.014 0.000 0.202 39 Q C 1.591 177.620 176.000 0.048 0.000 0.977 39 Q CA 1.945 57.830 55.803 0.137 0.000 0.850 39 Q CB -0.320 28.506 28.738 0.147 0.000 0.901 39 Q HN 0.427 nan 8.270 nan 0.000 0.429 40 D N -1.315 119.132 120.400 0.079 0.000 2.350 40 D HA -0.079 4.552 4.640 -0.014 0.000 0.213 40 D C 1.026 177.382 176.300 0.093 0.000 1.031 40 D CA 0.009 54.050 54.000 0.068 0.000 0.861 40 D CB -0.284 40.566 40.800 0.084 0.000 0.926 40 D HN 0.386 nan 8.370 nan 0.000 0.520 41 W N 2.222 123.437 121.300 -0.141 0.000 2.335 41 W HA -0.133 4.519 4.660 -0.014 0.000 0.311 41 W C -1.236 175.179 176.519 -0.172 0.000 1.213 41 W CA 0.883 58.121 57.345 -0.178 0.000 1.274 41 W CB -0.856 28.430 29.460 -0.291 0.000 1.148 41 W HN 0.018 nan 8.180 nan 0.000 0.498 42 P HA -0.243 nan 4.420 nan 0.000 0.216 42 P C 1.306 178.376 177.300 -0.383 0.000 1.150 42 P CA 2.952 65.786 63.100 -0.443 0.000 0.843 42 P CB -0.446 31.094 31.700 -0.267 0.000 0.787 43 K N -1.169 119.090 120.400 -0.235 0.000 2.228 43 K HA 0.006 4.318 4.320 -0.014 0.000 0.202 43 K C 1.668 178.163 176.600 -0.175 0.000 1.051 43 K CA 1.038 57.223 56.287 -0.169 0.000 0.960 43 K CB -0.464 31.985 32.500 -0.084 0.000 0.743 43 K HN 0.050 nan 8.250 nan 0.000 0.458 44 I N 2.108 122.566 120.570 -0.187 0.000 2.703 44 I HA -0.063 4.098 4.170 -0.014 0.000 0.259 44 I C 2.420 178.350 176.117 -0.311 0.000 1.151 44 I CA 0.786 62.026 61.300 -0.101 0.000 1.470 44 I CB -0.723 37.374 38.000 0.162 0.000 1.112 44 I HN 0.267 nan 8.210 nan 0.000 0.437 45 K N 2.004 121.879 120.400 -0.876 0.000 2.059 45 K HA -0.178 4.134 4.320 -0.014 0.000 0.212 45 K C -0.653 175.661 176.600 -0.477 0.000 1.050 45 K CA 2.109 57.723 56.287 -1.122 0.000 0.927 45 K CB -0.819 30.790 32.500 -1.485 0.000 0.714 45 K HN 0.187 nan 8.250 nan 0.000 0.447 46 P HA -0.096 nan 4.420 nan 0.000 0.226 46 P C 0.821 178.009 177.300 -0.186 0.000 1.153 46 P CA 1.378 64.338 63.100 -0.234 0.000 0.777 46 P CB -0.104 31.481 31.700 -0.192 0.000 0.794 47 T N -3.371 111.082 114.554 -0.167 0.000 3.148 47 T HA 0.102 4.443 4.350 -0.014 0.000 0.253 47 T C 0.830 175.386 174.700 -0.240 0.000 1.134 47 T CA 0.012 62.041 62.100 -0.119 0.000 1.051 47 T CB -0.481 68.378 68.868 -0.015 0.000 0.959 47 T HN -0.136 nan 8.240 nan 0.000 0.525 48 I N 2.769 123.168 120.570 -0.285 0.000 2.355 48 I HA 0.420 4.582 4.170 -0.014 0.000 0.288 48 I C -2.716 173.137 176.117 -0.440 0.000 0.999 48 I CA -3.206 57.819 61.300 -0.457 0.000 1.163 48 I CB 1.134 39.084 38.000 -0.083 0.000 1.316 48 I HN -0.062 nan 8.210 nan 0.000 0.454 49 P HA 0.187 nan 4.420 nan 0.000 0.264 49 P C 0.972 178.146 177.300 -0.210 0.000 1.193 49 P CA 0.655 63.519 63.100 -0.393 0.000 0.763 49 P CB 0.698 32.127 31.700 -0.451 0.000 0.810 50 G N 3.032 111.757 108.800 -0.124 0.000 2.253 50 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.251 50 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.251 50 G C 0.901 175.791 174.900 -0.017 0.000 0.998 50 G CA 0.395 45.463 45.100 -0.053 0.000 0.621 50 G HN 1.044 nan 8.290 nan 0.000 0.524 51 G N -0.664 108.120 108.800 -0.026 0.000 2.225 51 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.267 51 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.267 51 G C 0.162 175.212 174.900 0.251 0.000 1.024 51 G CA 1.416 46.544 45.100 0.046 0.000 0.784 51 G HN 1.234 nan 8.290 nan 0.000 0.507 52 R N -1.079 119.554 120.500 0.221 0.000 2.628 52 R HA 0.709 5.041 4.340 -0.014 0.000 0.288 52 R C 0.033 176.448 176.300 0.192 0.000 0.980 52 R CA -0.898 55.336 56.100 0.223 0.000 0.891 52 R CB 1.656 32.035 30.300 0.133 0.000 1.188 52 R HN 0.166 nan 8.270 nan 0.000 0.450 53 L N 2.657 123.972 121.223 0.153 0.000 2.352 53 L HA 0.616 4.947 4.340 -0.014 0.000 0.269 53 L C -2.025 174.922 176.870 0.128 0.000 1.034 53 L CA -2.302 52.632 54.840 0.157 0.000 0.806 53 L CB 1.144 43.299 42.059 0.159 0.000 1.244 53 L HN 0.300 nan 8.230 nan 0.000 0.447 54 P HA 0.431 nan 4.420 nan 0.000 0.274 54 P C -1.323 176.057 177.300 0.132 0.000 1.246 54 P CA -0.369 62.782 63.100 0.085 0.000 0.795 54 P CB 1.057 32.767 31.700 0.017 0.000 1.006 55 A N 0.616 123.553 122.820 0.195 0.000 2.572 55 A HA 0.644 4.956 4.320 -0.014 0.000 0.295 55 A C -1.513 176.227 177.584 0.261 0.000 1.072 55 A CA -0.563 51.626 52.037 0.254 0.000 0.691 55 A CB 1.298 20.503 19.000 0.341 0.000 1.291 55 A HN 0.284 nan 8.150 nan 0.000 0.404 56 V N 1.742 121.792 119.914 0.227 0.000 2.444 56 V HA 0.461 4.572 4.120 -0.014 0.000 0.294 56 V C -0.065 176.012 176.094 -0.028 0.000 1.022 56 V CA -0.557 61.799 62.300 0.093 0.000 0.850 56 V CB 1.632 33.472 31.823 0.029 0.000 0.992 56 V HN 0.850 nan 8.190 nan 0.000 0.426 57 K N 5.838 126.101 120.400 -0.228 0.000 2.293 57 K HA 0.625 4.936 4.320 -0.014 0.000 0.267 57 K C -1.151 175.232 176.600 -0.362 0.000 1.010 57 K CA -0.484 55.423 56.287 -0.634 0.000 0.875 57 K CB 0.927 32.907 32.500 -0.868 0.000 1.106 57 K HN 0.636 nan 8.250 nan 0.000 0.450 58 I N 3.967 124.343 120.570 -0.323 0.000 2.355 58 I HA 0.183 4.345 4.170 -0.014 0.000 0.288 58 I C -0.486 175.552 176.117 -0.131 0.000 0.999 58 I CA -0.688 60.513 61.300 -0.166 0.000 1.163 58 I CB 2.039 39.987 38.000 -0.087 0.000 1.316 58 I HN 0.538 nan 8.210 nan 0.000 0.454 59 T N 4.446 118.965 114.554 -0.058 0.000 2.770 59 T HA 0.253 4.594 4.350 -0.014 0.000 0.283 59 T C -0.259 174.439 174.700 -0.004 0.000 0.988 59 T CA -0.757 61.328 62.100 -0.024 0.000 0.957 59 T CB 1.066 69.934 68.868 0.001 0.000 0.930 59 T HN 0.612 nan 8.240 nan 0.000 0.443 60 D N 2.168 122.556 120.400 -0.020 0.000 2.414 60 D HA 0.091 4.723 4.640 -0.014 0.000 0.251 60 D C 0.781 176.992 176.300 -0.148 0.000 1.252 60 D CA -0.708 53.254 54.000 -0.063 0.000 0.999 60 D CB 0.455 41.235 40.800 -0.033 0.000 1.093 60 D HN 0.146 nan 8.370 nan 0.000 0.515 61 N N -1.944 116.601 118.700 -0.258 0.000 2.521 61 N HA -0.021 4.710 4.740 -0.014 0.000 0.188 61 N C -0.057 175.201 175.510 -0.421 0.000 1.146 61 N CA 0.370 53.228 53.050 -0.319 0.000 0.893 61 N CB -0.240 38.066 38.487 -0.301 0.000 0.975 61 N HN 0.440 nan 8.380 nan 0.000 0.451 62 H N -2.222 116.711 119.070 -0.227 0.000 2.505 62 H HA 0.320 4.867 4.556 -0.015 0.000 0.286 62 H C 1.234 176.235 175.328 -0.545 0.000 1.072 62 H CA 0.103 55.914 56.048 -0.394 0.000 1.141 62 H CB 0.534 29.989 29.762 -0.512 0.000 1.550 62 H HN 0.101 nan 8.280 nan 0.000 0.547 63 G N 1.160 109.817 108.800 -0.239 0.000 2.166 63 G HA2 -0.310 3.642 3.960 -0.014 0.000 0.260 63 G HA3 -0.310 3.642 3.960 -0.014 0.000 0.260 63 G C -0.229 174.648 174.900 -0.039 0.000 0.986 63 G CA -0.024 45.003 45.100 -0.121 0.000 0.683 63 G HN 0.452 nan 8.290 nan 0.000 0.527 64 H N -0.621 118.482 119.070 0.056 0.000 2.582 64 H HA 0.520 5.067 4.556 -0.015 0.000 0.345 64 H C 0.210 175.540 175.328 0.003 0.000 1.104 64 H CA -0.248 55.826 56.048 0.044 0.000 1.390 64 H CB 1.473 31.273 29.762 0.064 0.000 1.461 64 H HN 0.099 nan 8.280 nan 0.000 0.551 65 V N 4.030 124.016 119.914 0.119 0.000 2.409 65 V HA 0.251 4.362 4.120 -0.014 0.000 0.291 65 V C 0.094 176.166 176.094 -0.037 0.000 1.020 65 V CA -0.807 61.474 62.300 -0.031 0.000 0.848 65 V CB 1.341 33.128 31.823 -0.061 0.000 0.990 65 V HN 0.614 nan 8.190 nan 0.000 0.430 66 K N 3.889 124.221 120.400 -0.114 0.000 2.244 66 K HA 0.508 4.820 4.320 -0.014 0.000 0.260 66 K C -1.399 175.097 176.600 -0.173 0.000 0.951 66 K CA -0.333 55.918 56.287 -0.059 0.000 0.826 66 K CB 1.953 34.438 32.500 -0.026 0.000 1.108 66 K HN 0.563 nan 8.250 nan 0.000 0.433 67 W N 3.584 124.890 121.300 0.010 0.000 2.551 67 W HA 0.454 5.105 4.660 -0.015 0.000 0.330 67 W C -0.306 176.202 176.519 -0.018 0.000 1.063 67 W CA -0.634 56.717 57.345 0.010 0.000 1.222 67 W CB 1.260 30.734 29.460 0.023 0.000 1.349 67 W HN 0.211 nan 8.180 nan 0.000 0.536 68 M N 4.492 124.243 119.600 0.253 0.000 2.393 68 M HA 0.569 5.041 4.480 -0.014 0.000 0.316 68 M C -0.479 175.920 176.300 0.166 0.000 1.087 68 M CA -1.155 54.220 55.300 0.124 0.000 0.937 68 M CB 1.590 34.194 32.600 0.006 0.000 1.668 68 M HN 0.224 nan 8.290 nan 0.000 0.438 69 V N -1.211 118.767 119.914 0.107 0.000 3.074 69 V HA 0.736 4.847 4.120 -0.014 0.000 0.314 69 V C -0.373 175.759 176.094 0.063 0.000 1.117 69 V CA -0.690 61.667 62.300 0.096 0.000 1.014 69 V CB 2.002 33.871 31.823 0.077 0.000 1.057 69 V HN 0.924 nan 8.190 nan 0.000 0.438 70 E N 1.240 121.478 120.200 0.063 0.000 6.582 70 E HA -0.160 4.182 4.350 -0.014 0.000 0.193 70 E C 1.076 177.704 176.600 0.047 0.000 1.234 70 E CA 0.794 57.226 56.400 0.054 0.000 1.476 70 E CB -0.867 28.863 29.700 0.049 0.000 0.955 70 E HN 1.503 nan 8.360 nan 0.000 0.300 71 S N 2.615 118.339 115.700 0.040 0.000 2.374 71 S HA -0.161 4.301 4.470 -0.014 0.000 0.227 71 S C 1.958 176.571 174.600 0.021 0.000 1.037 71 S CA 1.418 59.630 58.200 0.020 0.000 1.024 71 S CB -0.071 63.129 63.200 0.000 0.000 0.861 71 S HN 0.534 nan 8.310 nan 0.000 0.456 72 L N 0.850 122.094 121.223 0.035 0.000 2.313 72 L HA 0.159 4.491 4.340 -0.014 0.000 0.214 72 L C 3.033 179.932 176.870 0.049 0.000 1.119 72 L CA 0.668 55.529 54.840 0.036 0.000 0.809 72 L CB -0.653 41.430 42.059 0.041 0.000 0.933 72 L HN 0.488 nan 8.230 nan 0.000 0.449 73 A N 0.735 123.589 122.820 0.055 0.000 1.873 73 A HA -0.155 4.157 4.320 -0.014 0.000 0.215 73 A C 2.159 179.795 177.584 0.087 0.000 1.186 73 A CA 1.226 53.303 52.037 0.068 0.000 0.616 73 A CB -0.511 18.522 19.000 0.054 0.000 0.823 73 A HN 0.290 nan 8.150 nan 0.000 0.442 74 I N 0.054 120.662 120.570 0.065 0.000 2.151 74 I HA -0.351 3.811 4.170 -0.014 0.000 0.243 74 I C 2.966 179.148 176.117 0.107 0.000 1.080 74 I CA 1.365 62.712 61.300 0.080 0.000 1.339 74 I CB -0.431 37.592 38.000 0.039 0.000 1.039 74 I HN 0.362 nan 8.210 nan 0.000 0.409 75 A N 0.630 123.479 122.820 0.049 0.000 1.902 75 A HA -0.192 4.119 4.320 -0.014 0.000 0.217 75 A C 2.410 180.021 177.584 0.045 0.000 1.181 75 A CA 1.484 53.532 52.037 0.018 0.000 0.623 75 A CB -0.557 18.432 19.000 -0.018 0.000 0.818 75 A HN 0.320 nan 8.150 nan 0.000 0.443 76 R N -2.217 118.327 120.500 0.074 0.000 2.081 76 R HA -0.138 4.194 4.340 -0.014 0.000 0.235 76 R C 2.153 178.516 176.300 0.103 0.000 1.131 76 R CA 1.652 57.803 56.100 0.086 0.000 0.960 76 R CB -0.513 29.849 30.300 0.104 0.000 0.856 76 R HN 0.734 nan 8.270 nan 0.000 0.436 77 Y N 0.804 121.113 120.300 0.014 0.000 2.128 77 Y HA -0.261 4.283 4.550 -0.009 0.000 0.284 77 Y C 2.171 178.076 175.900 0.008 0.000 1.154 77 Y CA 1.562 59.666 58.100 0.007 0.000 1.149 77 Y CB 0.048 38.513 38.460 0.009 0.000 0.976 77 Y HN -0.069 nan 8.280 nan 0.000 0.505 78 M N -0.069 119.550 119.600 0.032 0.000 2.200 78 M HA -0.087 4.385 4.480 -0.014 0.000 0.265 78 M C 2.447 178.743 176.300 -0.006 0.000 1.066 78 M CA 1.424 56.715 55.300 -0.015 0.000 1.127 78 M CB -1.665 30.958 32.600 0.038 0.000 1.379 78 M HN 0.496 nan 8.290 nan 0.000 0.420 79 A N 0.359 123.167 122.820 -0.020 0.000 1.873 79 A HA -0.191 4.121 4.320 -0.014 0.000 0.215 79 A C 2.276 179.827 177.584 -0.054 0.000 1.186 79 A CA 2.032 54.060 52.037 -0.014 0.000 0.616 79 A CB -0.542 18.459 19.000 0.001 0.000 0.823 79 A HN 0.361 nan 8.150 nan 0.000 0.442 80 K N 0.348 120.692 120.400 -0.094 0.000 2.032 80 K HA -0.149 4.162 4.320 -0.014 0.000 0.209 80 K C 1.988 178.399 176.600 -0.316 0.000 1.048 80 K CA 2.133 58.327 56.287 -0.155 0.000 0.927 80 K CB -0.325 32.096 32.500 -0.132 0.000 0.712 80 K HN 0.402 nan 8.250 nan 0.000 0.441 81 K N -0.760 119.396 120.400 -0.406 0.000 2.152 81 K HA -0.148 4.163 4.320 -0.014 0.000 0.206 81 K C 0.544 176.703 176.600 -0.735 0.000 1.048 81 K CA 1.413 57.353 56.287 -0.578 0.000 0.933 81 K CB -0.040 32.083 32.500 -0.629 0.000 0.721 81 K HN 0.410 nan 8.250 nan 0.000 0.447 82 H N -0.830 118.034 119.070 -0.345 0.000 2.481 82 H HA 0.085 4.637 4.556 -0.006 0.000 0.273 82 H C -0.827 174.415 175.328 -0.143 0.000 1.145 82 H CA -0.179 55.724 56.048 -0.242 0.000 0.964 82 H CB 0.130 29.819 29.762 -0.120 0.000 1.722 82 H HN 0.331 nan 8.280 nan 0.000 0.573 83 H N -0.038 119.033 119.070 0.000 0.000 2.713 83 H HA -0.167 4.366 4.556 -0.039 0.000 0.311 83 H C 0.671 176.010 175.328 0.019 0.000 1.175 83 H CA 0.812 56.860 56.048 0.001 0.000 1.143 83 H CB -1.544 28.215 29.762 -0.005 0.000 1.434 83 H HN 0.456 nan 8.280 nan 0.000 0.418 84 M N -0.237 119.404 119.600 0.068 0.000 2.589 84 M HA 0.200 4.672 4.480 -0.014 0.000 0.344 84 M C 0.560 176.893 176.300 0.053 0.000 1.168 84 M CA 0.060 55.394 55.300 0.056 0.000 0.956 84 M CB 0.595 33.214 32.600 0.031 0.000 1.370 84 M HN 0.188 nan 8.290 nan 0.000 0.518 85 M N 0.592 120.236 119.600 0.073 0.000 2.589 85 M HA 0.393 4.865 4.480 -0.014 0.000 0.344 85 M C 0.405 176.809 176.300 0.173 0.000 1.168 85 M CA -0.004 55.369 55.300 0.122 0.000 0.956 85 M CB 0.092 32.774 32.600 0.137 0.000 1.370 85 M HN 0.343 nan 8.290 nan 0.000 0.518 86 G N -0.385 108.488 108.800 0.122 0.000 2.692 86 G HA2 -0.028 3.923 3.960 -0.014 0.000 0.686 86 G HA3 -0.028 3.923 3.960 -0.014 0.000 0.686 86 G C 0.387 175.352 174.900 0.108 0.000 1.243 86 G CA -0.455 44.718 45.100 0.121 0.000 0.782 86 G HN 0.435 nan 8.290 nan 0.000 0.625 87 G N -0.662 108.188 108.800 0.084 0.000 2.921 87 G HA2 0.580 4.531 3.960 -0.014 0.000 0.213 87 G HA3 0.580 4.531 3.960 -0.014 0.000 0.213 87 G C 0.815 175.747 174.900 0.053 0.000 1.143 87 G CA 1.781 46.917 45.100 0.060 0.000 0.764 87 G HN 1.906 nan 8.290 nan 0.000 0.542 88 T N -3.259 111.338 114.554 0.072 0.000 2.901 88 T HA 0.439 4.780 4.350 -0.014 0.000 0.293 88 T C 0.588 175.357 174.700 0.115 0.000 1.084 88 T CA -0.526 61.617 62.100 0.070 0.000 1.008 88 T CB 2.424 71.331 68.868 0.064 0.000 1.170 88 T HN 0.028 nan 8.240 nan 0.000 0.509 89 E N 0.585 120.849 120.200 0.106 0.000 2.118 89 E HA -0.221 4.120 4.350 -0.014 0.000 0.195 89 E C 1.801 178.538 176.600 0.229 0.000 0.992 89 E CA 1.852 58.355 56.400 0.170 0.000 0.804 89 E CB -0.122 29.644 29.700 0.110 0.000 0.741 89 E HN 0.901 nan 8.360 nan 0.000 0.458 90 E N 1.391 121.686 120.200 0.158 0.000 2.077 90 E HA -0.191 4.151 4.350 -0.014 0.000 0.193 90 E C 1.851 178.564 176.600 0.188 0.000 0.989 90 E CA 1.053 57.554 56.400 0.168 0.000 0.800 90 E CB -0.196 29.568 29.700 0.106 0.000 0.746 90 E HN 0.270 nan 8.360 nan 0.000 0.452 91 E N 0.012 120.301 120.200 0.148 0.000 2.107 91 E HA -0.183 4.159 4.350 -0.014 0.000 0.191 91 E C 1.816 178.490 176.600 0.125 0.000 0.982 91 E CA 0.868 57.337 56.400 0.114 0.000 0.809 91 E CB -0.212 29.543 29.700 0.092 0.000 0.756 91 E HN 0.304 nan 8.360 nan 0.000 0.459 92 Y N 0.755 121.088 120.300 0.054 0.000 2.081 92 Y HA -0.375 4.186 4.550 0.018 0.000 0.280 92 Y C 2.146 178.074 175.900 0.046 0.000 1.163 92 Y CA 2.120 60.247 58.100 0.045 0.000 1.135 92 Y CB -0.799 37.694 38.460 0.055 0.000 0.970 92 Y HN 0.147 nan 8.280 nan 0.000 0.498 93 Y N 1.150 121.395 120.300 -0.090 0.000 2.114 93 Y HA -0.334 4.204 4.550 -0.019 0.000 0.282 93 Y C 2.257 178.065 175.900 -0.153 0.000 1.165 93 Y CA 2.299 60.298 58.100 -0.168 0.000 1.148 93 Y CB -0.720 37.715 38.460 -0.042 0.000 0.972 93 Y HN 0.178 nan 8.280 nan 0.000 0.504 94 N N 0.044 118.519 118.700 -0.374 0.000 2.244 94 N HA -0.148 4.583 4.740 -0.014 0.000 0.183 94 N C 1.889 177.201 175.510 -0.330 0.000 1.016 94 N CA 1.464 54.264 53.050 -0.416 0.000 0.866 94 N CB -0.253 38.163 38.487 -0.118 0.000 0.980 94 N HN 0.335 nan 8.380 nan 0.000 0.430 95 V N 2.051 121.820 119.914 -0.242 0.000 2.261 95 V HA -0.162 3.950 4.120 -0.014 0.000 0.246 95 V C 2.257 178.197 176.094 -0.257 0.000 1.047 95 V CA 1.482 63.670 62.300 -0.187 0.000 1.015 95 V CB -0.348 31.421 31.823 -0.091 0.000 0.642 95 V HN 0.202 nan 8.190 nan 0.000 0.446 96 E N 0.141 120.115 120.200 -0.377 0.000 2.110 96 E HA -0.241 4.101 4.350 -0.014 0.000 0.193 96 E C 2.163 178.569 176.600 -0.323 0.000 0.988 96 E CA 1.244 57.435 56.400 -0.350 0.000 0.804 96 E CB -0.249 29.185 29.700 -0.443 0.000 0.745 96 E HN 0.603 nan 8.360 nan 0.000 0.458 97 K N 0.418 120.527 120.400 -0.484 0.000 2.009 97 K HA -0.165 4.146 4.320 -0.014 0.000 0.210 97 K C 2.071 178.521 176.600 -0.251 0.000 1.049 97 K CA 0.960 56.990 56.287 -0.428 0.000 0.929 97 K CB -0.078 32.022 32.500 -0.667 0.000 0.714 97 K HN 0.003 nan 8.250 nan 0.000 0.440 98 L N 1.473 122.554 121.223 -0.237 0.000 2.156 98 L HA -0.009 4.323 4.340 -0.014 0.000 0.208 98 L C 1.999 178.783 176.870 -0.144 0.000 1.095 98 L CA 1.276 56.011 54.840 -0.174 0.000 0.770 98 L CB -0.439 41.518 42.059 -0.170 0.000 0.914 98 L HN 0.279 nan 8.230 nan 0.000 0.439 99 I N -0.941 119.545 120.570 -0.140 0.000 2.226 99 I HA -0.247 3.915 4.170 -0.014 0.000 0.245 99 I C 2.437 178.505 176.117 -0.082 0.000 1.100 99 I CA 1.325 62.564 61.300 -0.100 0.000 1.374 99 I CB -0.815 37.131 38.000 -0.089 0.000 1.057 99 I HN 0.345 nan 8.210 nan 0.000 0.413 100 G N -0.111 108.631 108.800 -0.096 0.000 2.446 100 G HA2 -0.282 3.670 3.960 -0.014 0.000 0.217 100 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.217 100 G C 1.557 176.418 174.900 -0.064 0.000 1.168 100 G CA 0.591 45.648 45.100 -0.073 0.000 0.771 100 G HN 0.400 nan 8.290 nan 0.000 0.551 101 Q N 0.086 119.837 119.800 -0.082 0.000 2.084 101 Q HA 0.020 4.352 4.340 -0.014 0.000 0.202 101 Q C 3.014 178.970 176.000 -0.074 0.000 0.978 101 Q CA 1.269 57.027 55.803 -0.075 0.000 0.844 101 Q CB -0.254 28.431 28.738 -0.089 0.000 0.898 101 Q HN 0.489 nan 8.270 nan 0.000 0.426 102 A N 1.146 123.915 122.820 -0.085 0.000 1.930 102 A HA -0.214 4.098 4.320 -0.014 0.000 0.217 102 A C 1.811 179.359 177.584 -0.059 0.000 1.175 102 A CA 1.337 53.322 52.037 -0.087 0.000 0.627 102 A CB -0.354 18.587 19.000 -0.099 0.000 0.815 102 A HN 0.314 nan 8.150 nan 0.000 0.443 103 E N -0.109 120.077 120.200 -0.024 0.000 2.110 103 E HA -0.199 4.143 4.350 -0.014 0.000 0.193 103 E C 1.376 178.049 176.600 0.122 0.000 0.988 103 E CA 1.166 57.599 56.400 0.054 0.000 0.804 103 E CB -0.219 29.536 29.700 0.091 0.000 0.745 103 E HN 0.523 nan 8.360 nan 0.000 0.458 104 D N 0.680 121.098 120.400 0.030 0.000 2.123 104 D HA -0.153 4.479 4.640 -0.014 0.000 0.196 104 D C 1.921 178.227 176.300 0.009 0.000 0.992 104 D CA 0.642 54.649 54.000 0.012 0.000 0.833 104 D CB -0.173 40.611 40.800 -0.026 0.000 0.954 104 D HN 0.082 nan 8.370 nan 0.000 0.455 105 L N 1.098 122.301 121.223 -0.033 0.000 2.056 105 L HA -0.104 4.228 4.340 -0.014 0.000 0.207 105 L C 2.085 178.903 176.870 -0.088 0.000 1.078 105 L CA 1.717 56.521 54.840 -0.060 0.000 0.749 105 L CB -0.708 41.298 42.059 -0.088 0.000 0.901 105 L HN -0.168 nan 8.230 nan 0.000 0.433 106 E N -0.826 119.287 120.200 -0.145 0.000 2.097 106 E HA -0.290 4.052 4.350 -0.014 0.000 0.196 106 E C 2.122 178.332 176.600 -0.651 0.000 1.000 106 E CA 1.801 57.985 56.400 -0.359 0.000 0.804 106 E CB -0.226 29.223 29.700 -0.417 0.000 0.740 106 E HN 0.686 nan 8.360 nan 0.000 0.454 107 H N -0.189 118.653 119.070 -0.380 0.000 2.456 107 H HA -0.024 4.523 4.556 -0.015 0.000 0.296 107 H C 1.766 177.040 175.328 -0.090 0.000 1.079 107 H CA 1.457 57.377 56.048 -0.214 0.000 1.322 107 H CB 0.224 29.954 29.762 -0.053 0.000 1.388 107 H HN 0.166 nan 8.280 nan 0.000 0.538 108 E N -0.043 120.159 120.200 0.004 0.000 2.047 108 E HA -0.194 4.148 4.350 -0.014 0.000 0.191 108 E C 1.989 178.591 176.600 0.003 0.000 0.987 108 E CA 0.869 57.273 56.400 0.007 0.000 0.799 108 E CB -0.727 28.969 29.700 -0.008 0.000 0.752 108 E HN 0.583 nan 8.360 nan 0.000 0.449 109 Y N 0.987 121.197 120.300 -0.150 0.000 2.193 109 Y HA -0.288 4.253 4.550 -0.014 0.000 0.285 109 Y C 2.080 177.966 175.900 -0.023 0.000 1.166 109 Y CA 1.608 59.631 58.100 -0.128 0.000 1.181 109 Y CB -0.740 37.609 38.460 -0.186 0.000 0.976 109 Y HN 0.108 nan 8.280 nan 0.000 0.520 110 Y N 0.434 120.559 120.300 -0.290 0.000 2.256 110 Y HA -0.274 4.268 4.550 -0.015 0.000 0.288 110 Y C 2.308 178.045 175.900 -0.271 0.000 1.155 110 Y CA 1.007 58.885 58.100 -0.370 0.000 1.203 110 Y CB -0.181 38.131 38.460 -0.247 0.000 0.980 110 Y HN 0.129 nan 8.280 nan 0.000 0.530 111 K N -0.246 120.149 120.400 -0.008 0.000 2.281 111 K HA -0.151 4.161 4.320 -0.014 0.000 0.203 111 K C 1.983 178.539 176.600 -0.074 0.000 1.046 111 K CA 1.745 58.017 56.287 -0.024 0.000 0.938 111 K CB -0.311 32.187 32.500 -0.004 0.000 0.737 111 K HN 0.370 nan 8.250 nan 0.000 0.458 112 T N -1.149 113.323 114.554 -0.137 0.000 3.067 112 T HA 0.088 4.429 4.350 -0.014 0.000 0.261 112 T C 0.763 175.363 174.700 -0.165 0.000 1.110 112 T CA -0.028 61.988 62.100 -0.140 0.000 1.113 112 T CB -0.134 68.649 68.868 -0.143 0.000 0.917 112 T HN -0.047 nan 8.240 nan 0.000 0.499 113 L N 1.316 122.403 121.223 -0.225 0.000 2.397 113 L HA 0.343 4.675 4.340 -0.014 0.000 0.271 113 L C 0.556 177.353 176.870 -0.120 0.000 1.148 113 L CA -0.585 54.129 54.840 -0.210 0.000 0.825 113 L CB 0.342 42.230 42.059 -0.285 0.000 1.117 113 L HN 0.148 nan 8.230 nan 0.000 0.456 114 M N 0.987 120.535 119.600 -0.087 0.000 2.653 114 M HA -0.192 4.280 4.480 -0.014 0.000 0.203 114 M C -0.624 175.649 176.300 -0.044 0.000 0.502 114 M CA 0.827 56.094 55.300 -0.054 0.000 0.601 114 M CB -1.423 31.151 32.600 -0.045 0.000 2.228 114 M HN 0.444 nan 8.290 nan 0.000 0.711 115 K N 0.331 120.703 120.400 -0.047 0.000 2.139 115 K HA 0.804 5.115 4.320 -0.014 0.000 0.243 115 K C -1.958 174.625 176.600 -0.028 0.000 0.983 115 K CA -1.361 54.906 56.287 -0.035 0.000 0.890 115 K CB 0.335 32.813 32.500 -0.036 0.000 1.090 115 K HN 0.115 nan 8.250 nan 0.000 0.445 116 P HA 0.096 nan 4.420 nan 0.000 0.276 116 P C 0.614 177.906 177.300 -0.014 0.000 1.261 116 P CA -0.297 62.792 63.100 -0.018 0.000 0.800 116 P CB 0.545 32.237 31.700 -0.014 0.000 1.066 117 E N 0.897 121.090 120.200 -0.011 0.000 2.335 117 E HA -0.309 4.033 4.350 -0.014 0.000 0.236 117 E C -0.309 176.288 176.600 -0.005 0.000 1.103 117 E CA 1.787 58.183 56.400 -0.006 0.000 1.010 117 E CB -0.684 29.014 29.700 -0.004 0.000 0.859 117 E HN 0.720 nan 8.360 nan 0.000 0.473 118 E N -0.237 119.960 120.200 -0.006 0.000 2.292 118 E HA 0.332 4.674 4.350 -0.014 0.000 0.272 118 E C -0.363 176.232 176.600 -0.008 0.000 0.881 118 E CA -0.581 55.815 56.400 -0.006 0.000 0.754 118 E CB 1.614 31.312 29.700 -0.002 0.000 1.201 118 E HN 0.057 nan 8.360 nan 0.000 0.425 119 E N 1.518 121.712 120.200 -0.010 0.000 2.171 119 E HA -0.282 4.060 4.350 -0.014 0.000 0.197 119 E C 1.308 177.900 176.600 -0.014 0.000 0.997 119 E CA 1.250 57.643 56.400 -0.011 0.000 0.810 119 E CB 0.055 29.747 29.700 -0.013 0.000 0.738 119 E HN 0.596 nan 8.360 nan 0.000 0.467 120 K N 1.142 121.531 120.400 -0.018 0.000 2.015 120 K HA -0.329 3.983 4.320 -0.014 0.000 0.220 120 K C 2.174 178.766 176.600 -0.013 0.000 1.055 120 K CA 2.136 58.410 56.287 -0.021 0.000 0.951 120 K CB -0.067 32.422 32.500 -0.020 0.000 0.725 120 K HN 0.102 nan 8.250 nan 0.000 0.449 121 Q N 0.012 119.809 119.800 -0.005 0.000 2.112 121 Q HA -0.196 4.135 4.340 -0.014 0.000 0.206 121 Q C 2.108 178.108 176.000 0.001 0.000 0.987 121 Q CA 1.919 57.722 55.803 0.001 0.000 0.858 121 Q CB -0.020 28.721 28.738 0.005 0.000 0.905 121 Q HN 0.330 nan 8.270 nan 0.000 0.420 122 K N 0.030 120.429 120.400 -0.001 0.000 2.057 122 K HA -0.102 4.210 4.320 -0.014 0.000 0.206 122 K C 2.073 178.671 176.600 -0.003 0.000 1.050 122 K CA 0.888 57.175 56.287 0.000 0.000 0.935 122 K CB 0.007 32.507 32.500 0.000 0.000 0.715 122 K HN 0.196 nan 8.250 nan 0.000 0.439 123 I N 1.545 122.109 120.570 -0.010 0.000 2.163 123 I HA -0.241 3.921 4.170 -0.014 0.000 0.240 123 I C 2.442 178.547 176.117 -0.020 0.000 1.081 123 I CA 1.399 62.690 61.300 -0.015 0.000 1.353 123 I CB -1.109 36.876 38.000 -0.025 0.000 1.054 123 I HN 0.121 nan 8.210 nan 0.000 0.407 124 I N 0.942 121.499 120.570 -0.022 0.000 2.118 124 I HA -0.366 3.795 4.170 -0.014 0.000 0.241 124 I C 2.708 178.805 176.117 -0.034 0.000 1.070 124 I CA 1.703 62.984 61.300 -0.032 0.000 1.327 124 I CB -0.457 37.531 38.000 -0.019 0.000 1.034 124 I HN 0.240 nan 8.210 nan 0.000 0.405 125 K N 0.806 121.201 120.400 -0.010 0.000 2.063 125 K HA -0.216 4.096 4.320 -0.014 0.000 0.208 125 K C 2.034 178.639 176.600 0.008 0.000 1.048 125 K CA 1.586 57.877 56.287 0.007 0.000 0.928 125 K CB 0.008 32.518 32.500 0.017 0.000 0.713 125 K HN 0.335 nan 8.250 nan 0.000 0.442 126 E N 0.369 120.570 120.200 0.001 0.000 2.072 126 E HA -0.175 4.166 4.350 -0.014 0.000 0.191 126 E C 2.131 178.731 176.600 -0.000 0.000 0.985 126 E CA 1.497 57.901 56.400 0.006 0.000 0.801 126 E CB -0.182 29.521 29.700 0.004 0.000 0.750 126 E HN 0.545 nan 8.360 nan 0.000 0.452 127 I N -1.246 119.311 120.570 -0.021 0.000 2.353 127 I HA -0.171 3.990 4.170 -0.014 0.000 0.248 127 I C 2.179 178.258 176.117 -0.062 0.000 1.119 127 I CA 1.117 62.395 61.300 -0.036 0.000 1.417 127 I CB -0.336 37.637 38.000 -0.044 0.000 1.078 127 I HN -0.028 nan 8.210 nan 0.000 0.421 128 L N 1.122 122.280 121.223 -0.108 0.000 2.275 128 L HA -0.090 4.241 4.340 -0.014 0.000 0.215 128 L C 1.632 178.552 176.870 0.085 0.000 1.119 128 L CA 1.439 56.164 54.840 -0.192 0.000 0.790 128 L CB -0.761 41.121 42.059 -0.295 0.000 0.919 128 L HN 0.380 nan 8.230 nan 0.000 0.443 129 N N -1.025 117.722 118.700 0.079 0.000 2.325 129 N HA 0.026 4.757 4.740 -0.014 0.000 0.182 129 N C 1.349 176.911 175.510 0.087 0.000 1.088 129 N CA 0.514 53.632 53.050 0.114 0.000 0.879 129 N CB 0.487 39.026 38.487 0.085 0.000 0.983 129 N HN 0.226 nan 8.380 nan 0.000 0.471 130 G N 0.643 109.478 108.800 0.057 0.000 2.766 130 G HA2 0.034 3.986 3.960 -0.014 0.000 0.206 130 G HA3 0.034 3.986 3.960 -0.014 0.000 0.206 130 G C 0.920 175.850 174.900 0.049 0.000 2.072 130 G CA -0.009 45.119 45.100 0.046 0.000 0.798 130 G HN -0.008 nan 8.290 nan 0.000 0.703 131 K N -0.197 120.219 120.400 0.027 0.000 2.228 131 K HA 0.112 4.423 4.320 -0.014 0.000 0.202 131 K C 2.527 179.139 176.600 0.019 0.000 1.051 131 K CA 0.311 56.611 56.287 0.021 0.000 0.960 131 K CB -0.040 32.465 32.500 0.009 0.000 0.743 131 K HN 0.136 nan 8.250 nan 0.000 0.458 132 V N 2.337 122.255 119.914 0.006 0.000 2.255 132 V HA -0.215 3.897 4.120 -0.014 0.000 0.247 132 V C -0.943 175.194 176.094 0.072 0.000 1.051 132 V CA 1.976 64.267 62.300 -0.014 0.000 1.018 132 V CB -1.164 30.578 31.823 -0.134 0.000 0.641 132 V HN 0.269 nan 8.190 nan 0.000 0.445 133 P HA -0.072 nan 4.420 nan 0.000 0.218 133 P C 1.894 179.288 177.300 0.158 0.000 1.149 133 P CA 1.267 64.528 63.100 0.269 0.000 0.817 133 P CB -0.070 31.831 31.700 0.334 0.000 0.785 134 V N 0.516 120.491 119.914 0.102 0.000 2.295 134 V HA -0.221 3.891 4.120 -0.014 0.000 0.246 134 V C 2.808 178.922 176.094 0.033 0.000 1.049 134 V CA 1.627 63.966 62.300 0.066 0.000 1.024 134 V CB -1.239 30.612 31.823 0.046 0.000 0.648 134 V HN 0.023 nan 8.190 nan 0.000 0.447 135 L N -0.932 120.295 121.223 0.006 0.000 2.093 135 L HA -0.147 4.184 4.340 -0.014 0.000 0.208 135 L C 2.383 179.210 176.870 -0.072 0.000 1.085 135 L CA 1.313 56.134 54.840 -0.032 0.000 0.755 135 L CB -0.442 41.592 42.059 -0.043 0.000 0.904 135 L HN 0.307 nan 8.230 nan 0.000 0.435 136 L N -0.622 120.530 121.223 -0.118 0.000 2.083 136 L HA -0.227 4.105 4.340 -0.014 0.000 0.209 136 L C 2.230 179.019 176.870 -0.136 0.000 1.083 136 L CA 1.051 55.721 54.840 -0.284 0.000 0.752 136 L CB -0.568 41.069 42.059 -0.702 0.000 0.899 136 L HN 0.263 nan 8.230 nan 0.000 0.433 137 D N 0.240 120.666 120.400 0.043 0.000 2.117 137 D HA -0.153 4.478 4.640 -0.014 0.000 0.197 137 D C 2.300 178.630 176.300 0.049 0.000 0.987 137 D CA 1.293 55.371 54.000 0.130 0.000 0.829 137 D CB -0.050 40.837 40.800 0.144 0.000 0.961 137 D HN 0.294 nan 8.370 nan 0.000 0.460 138 I N 0.722 121.300 120.570 0.013 0.000 2.208 138 I HA -0.247 3.914 4.170 -0.014 0.000 0.245 138 I C 2.369 178.469 176.117 -0.029 0.000 1.097 138 I CA 0.770 62.067 61.300 -0.006 0.000 1.363 138 I CB -0.064 37.928 38.000 -0.014 0.000 1.051 138 I HN -0.034 nan 8.210 nan 0.000 0.413 139 I N -0.592 119.944 120.570 -0.057 0.000 2.252 139 I HA -0.342 3.820 4.170 -0.014 0.000 0.245 139 I C 2.751 178.827 176.117 -0.068 0.000 1.102 139 I CA 0.928 62.175 61.300 -0.089 0.000 1.385 139 I CB -0.390 37.529 38.000 -0.134 0.000 1.064 139 I HN 0.394 nan 8.210 nan 0.000 0.414 140 C N 1.113 120.397 119.300 -0.026 0.000 2.413 140 C HA -0.171 4.281 4.460 -0.014 0.000 0.276 140 C C 2.842 177.841 174.990 0.014 0.000 1.236 140 C CA 1.226 60.256 59.018 0.020 0.000 1.735 140 C CB -0.930 26.875 27.740 0.108 0.000 2.031 140 C HN 0.458 nan 8.230 nan 0.000 0.474 141 E N 0.276 120.485 120.200 0.015 0.000 2.150 141 E HA -0.103 4.239 4.350 -0.014 0.000 0.193 141 E C 2.356 178.954 176.600 -0.002 0.000 0.985 141 E CA 1.130 57.537 56.400 0.012 0.000 0.814 141 E CB -0.547 29.163 29.700 0.016 0.000 0.752 141 E HN 0.619 nan 8.360 nan 0.000 0.466 142 S N 1.231 116.918 115.700 -0.022 0.000 2.368 142 S HA -0.075 4.387 4.470 -0.014 0.000 0.225 142 S C 2.156 176.733 174.600 -0.038 0.000 1.030 142 S CA 0.718 58.896 58.200 -0.037 0.000 0.999 142 S CB -0.194 62.963 63.200 -0.071 0.000 0.844 142 S HN 0.188 nan 8.310 nan 0.000 0.459 143 L N 1.110 122.306 121.223 -0.045 0.000 2.046 143 L HA -0.114 4.218 4.340 -0.014 0.000 0.208 143 L C 2.451 179.323 176.870 0.004 0.000 1.077 143 L CA 1.204 56.025 54.840 -0.031 0.000 0.747 143 L CB -0.481 41.555 42.059 -0.040 0.000 0.896 143 L HN 0.249 nan 8.230 nan 0.000 0.432 144 K N 0.264 120.670 120.400 0.010 0.000 2.103 144 K HA -0.154 4.158 4.320 -0.014 0.000 0.207 144 K C 1.945 178.555 176.600 0.017 0.000 1.048 144 K CA 1.472 57.770 56.287 0.018 0.000 0.930 144 K CB -0.233 32.279 32.500 0.020 0.000 0.716 144 K HN 0.285 nan 8.250 nan 0.000 0.444 145 A N 1.129 123.956 122.820 0.012 0.000 2.235 145 A HA 0.001 4.313 4.320 -0.014 0.000 0.208 145 A C 0.934 178.528 177.584 0.018 0.000 1.172 145 A CA 0.074 52.121 52.037 0.017 0.000 0.786 145 A CB -0.089 18.923 19.000 0.020 0.000 0.804 145 A HN 0.177 nan 8.150 nan 0.000 0.479 146 S N 0.061 115.770 115.700 0.015 0.000 2.562 146 S HA 0.193 4.655 4.470 -0.014 0.000 0.281 146 S C 1.588 176.201 174.600 0.023 0.000 1.333 146 S CA 0.417 58.627 58.200 0.018 0.000 1.052 146 S CB 0.603 63.816 63.200 0.022 0.000 0.884 146 S HN 0.662 nan 8.310 nan 0.000 0.506 147 T N 1.964 116.533 114.554 0.025 0.000 3.118 147 T HA 0.312 4.654 4.350 -0.014 0.000 0.260 147 T C 0.861 175.574 174.700 0.022 0.000 1.139 147 T CA 0.339 62.453 62.100 0.024 0.000 1.085 147 T CB -0.227 68.656 68.868 0.025 0.000 0.934 147 T HN 0.660 nan 8.240 nan 0.000 0.518 148 G N 0.221 109.036 108.800 0.025 0.000 3.175 148 G HA2 0.510 4.461 3.960 -0.014 0.000 0.255 148 G HA3 0.510 4.461 3.960 -0.014 0.000 0.255 148 G C 0.085 175.003 174.900 0.030 0.000 1.352 148 G CA -0.912 44.203 45.100 0.024 0.000 1.037 148 G HN 0.109 nan 8.290 nan 0.000 0.556 149 K N -0.994 119.423 120.400 0.027 0.000 2.459 149 K HA 0.270 4.582 4.320 -0.014 0.000 0.193 149 K C 0.543 177.173 176.600 0.050 0.000 1.030 149 K CA 0.239 56.544 56.287 0.030 0.000 1.026 149 K CB -0.018 32.490 32.500 0.013 0.000 0.809 149 K HN 0.177 nan 8.250 nan 0.000 0.504 150 L N -1.270 119.990 121.223 0.062 0.000 2.299 150 L HA 0.343 4.675 4.340 -0.014 0.000 0.268 150 L C 1.495 178.449 176.870 0.139 0.000 1.012 150 L CA -0.587 54.327 54.840 0.122 0.000 0.816 150 L CB 0.911 43.012 42.059 0.069 0.000 1.355 150 L HN -0.108 nan 8.230 nan 0.000 0.457 151 A N 0.643 123.572 122.820 0.182 0.000 1.903 151 A HA -0.065 4.247 4.320 -0.014 0.000 0.219 151 A C 0.721 178.305 177.584 0.000 0.000 1.191 151 A CA 1.541 53.589 52.037 0.018 0.000 0.638 151 A CB -0.349 18.606 19.000 -0.076 0.000 0.823 151 A HN 0.315 nan 8.150 nan 0.000 0.451 152 V N -1.166 118.759 119.914 0.019 0.000 2.447 152 V HA 0.602 4.713 4.120 -0.014 0.000 0.292 152 V C 0.750 176.860 176.094 0.028 0.000 1.021 152 V CA -0.292 62.015 62.300 0.012 0.000 0.850 152 V CB 0.071 31.892 31.823 -0.003 0.000 1.005 152 V HN 1.373 nan 8.190 nan 0.000 0.426 153 G N 4.797 113.614 108.800 0.028 0.000 2.564 153 G HA2 -0.292 3.659 3.960 -0.014 0.000 0.273 153 G HA3 -0.292 3.659 3.960 -0.014 0.000 0.273 153 G C 0.280 175.197 174.900 0.028 0.000 1.242 153 G CA 0.834 45.950 45.100 0.028 0.000 0.951 153 G HN 0.740 nan 8.290 nan 0.000 0.564 154 D N 0.054 120.467 120.400 0.022 0.000 2.441 154 D HA 0.313 4.945 4.640 -0.014 0.000 0.210 154 D C 0.866 177.174 176.300 0.012 0.000 1.102 154 D CA 0.509 54.518 54.000 0.016 0.000 0.840 154 D CB 0.227 41.033 40.800 0.011 0.000 0.990 154 D HN 0.428 nan 8.370 nan 0.000 0.505 155 K N -0.533 119.878 120.400 0.017 0.000 2.281 155 K HA 0.522 4.834 4.320 -0.014 0.000 0.242 155 K C -0.867 175.746 176.600 0.022 0.000 0.971 155 K CA -0.958 55.339 56.287 0.015 0.000 0.834 155 K CB 2.834 35.345 32.500 0.017 0.000 1.181 155 K HN -0.291 nan 8.250 nan 0.000 0.435 156 V N 2.388 122.312 119.914 0.016 0.000 2.585 156 V HA 0.112 4.223 4.120 -0.014 0.000 0.296 156 V C 0.325 176.434 176.094 0.025 0.000 1.035 156 V CA 0.212 62.521 62.300 0.015 0.000 1.084 156 V CB 0.465 32.287 31.823 -0.002 0.000 0.953 156 V HN 0.985 nan 8.190 nan 0.000 0.483 157 T N 2.217 116.788 114.554 0.028 0.000 2.888 157 T HA 0.471 4.813 4.350 -0.014 0.000 0.288 157 T C 0.618 175.324 174.700 0.009 0.000 1.063 157 T CA -0.715 61.399 62.100 0.024 0.000 1.010 157 T CB 1.418 70.301 68.868 0.025 0.000 1.214 157 T HN 0.250 nan 8.240 nan 0.000 0.533 158 L N 1.460 122.684 121.223 0.001 0.000 2.079 158 L HA 0.112 4.443 4.340 -0.014 0.000 0.210 158 L C 2.757 179.612 176.870 -0.024 0.000 1.081 158 L CA 2.538 57.369 54.840 -0.015 0.000 0.752 158 L CB -1.535 40.519 42.059 -0.010 0.000 0.896 158 L HN 0.936 nan 8.230 nan 0.000 0.433 159 A N -0.773 122.029 122.820 -0.030 0.000 1.917 159 A HA -0.271 4.040 4.320 -0.014 0.000 0.219 159 A C 2.038 179.599 177.584 -0.038 0.000 1.182 159 A CA 2.060 54.063 52.037 -0.056 0.000 0.633 159 A CB -0.863 18.090 19.000 -0.078 0.000 0.819 159 A HN 0.574 nan 8.150 nan 0.000 0.448 160 D N 0.004 120.424 120.400 0.034 0.000 2.104 160 D HA -0.135 4.497 4.640 -0.014 0.000 0.194 160 D C 1.986 178.350 176.300 0.107 0.000 0.994 160 D CA 1.499 55.595 54.000 0.159 0.000 0.830 160 D CB -0.265 40.639 40.800 0.173 0.000 0.959 160 D HN 0.522 nan 8.370 nan 0.000 0.452 161 L N 0.320 121.556 121.223 0.022 0.000 2.131 161 L HA -0.067 4.265 4.340 -0.014 0.000 0.206 161 L C 2.640 179.488 176.870 -0.036 0.000 1.087 161 L CA 0.336 55.167 54.840 -0.015 0.000 0.767 161 L CB -0.466 41.562 42.059 -0.052 0.000 0.917 161 L HN -0.120 nan 8.230 nan 0.000 0.441 162 V N 0.348 120.235 119.914 -0.044 0.000 2.343 162 V HA -0.286 3.826 4.120 -0.014 0.000 0.247 162 V C 2.476 178.523 176.094 -0.078 0.000 1.051 162 V CA 1.652 63.917 62.300 -0.059 0.000 1.036 162 V CB -0.368 31.422 31.823 -0.055 0.000 0.654 162 V HN 0.292 nan 8.190 nan 0.000 0.451 163 L N 0.857 122.031 121.223 -0.081 0.000 1.994 163 L HA -0.153 4.179 4.340 -0.014 0.000 0.208 163 L C 2.299 179.115 176.870 -0.091 0.000 1.071 163 L CA 2.341 57.110 54.840 -0.118 0.000 0.745 163 L CB -0.697 41.232 42.059 -0.217 0.000 0.892 163 L HN 0.494 nan 8.230 nan 0.000 0.431 164 I N -2.616 117.940 120.570 -0.024 0.000 2.286 164 I HA -0.147 4.015 4.170 -0.014 0.000 0.248 164 I C 2.423 178.464 176.117 -0.126 0.000 1.115 164 I CA 1.357 62.637 61.300 -0.033 0.000 1.392 164 I CB -1.154 36.854 38.000 0.013 0.000 1.065 164 I HN 0.184 nan 8.210 nan 0.000 0.418 165 A N 1.693 124.423 122.820 -0.151 0.000 1.877 165 A HA -0.099 4.213 4.320 -0.014 0.000 0.216 165 A C 2.436 179.751 177.584 -0.448 0.000 1.186 165 A CA 2.313 54.181 52.037 -0.280 0.000 0.620 165 A CB -1.134 17.753 19.000 -0.188 0.000 0.822 165 A HN 0.345 nan 8.150 nan 0.000 0.443 166 V N 0.636 120.397 119.914 -0.256 0.000 2.358 166 V HA -0.218 3.893 4.120 -0.014 0.000 0.246 166 V C 2.416 178.368 176.094 -0.236 0.000 1.047 166 V CA 1.563 63.738 62.300 -0.209 0.000 1.035 166 V CB -0.721 31.025 31.823 -0.129 0.000 0.658 166 V HN 0.503 nan 8.190 nan 0.000 0.452 167 I N 0.492 120.942 120.570 -0.201 0.000 2.208 167 I HA -0.213 3.949 4.170 -0.014 0.000 0.245 167 I C 2.254 178.268 176.117 -0.173 0.000 1.097 167 I CA 1.661 62.862 61.300 -0.165 0.000 1.363 167 I CB -1.327 36.595 38.000 -0.131 0.000 1.051 167 I HN 0.332 nan 8.210 nan 0.000 0.413 168 D N -0.135 120.125 120.400 -0.233 0.000 2.218 168 D HA -0.170 4.462 4.640 -0.014 0.000 0.204 168 D C 2.138 178.284 176.300 -0.256 0.000 0.976 168 D CA 1.168 55.030 54.000 -0.230 0.000 0.853 168 D CB -0.301 40.349 40.800 -0.250 0.000 0.939 168 D HN 0.521 nan 8.370 nan 0.000 0.481 169 H N -0.634 118.222 119.070 -0.357 0.000 2.357 169 H HA -0.017 4.530 4.556 -0.014 0.000 0.301 169 H C 2.235 177.312 175.328 -0.418 0.000 1.082 169 H CA 0.567 56.213 56.048 -0.670 0.000 1.342 169 H CB 0.223 29.166 29.762 -1.367 0.000 1.389 169 H HN -0.069 nan 8.280 nan 0.000 0.511 170 V N 0.854 120.669 119.914 -0.166 0.000 2.255 170 V HA -0.302 3.809 4.120 -0.014 0.000 0.247 170 V C 2.662 178.729 176.094 -0.044 0.000 1.051 170 V CA 2.388 64.626 62.300 -0.103 0.000 1.018 170 V CB -0.762 30.998 31.823 -0.106 0.000 0.641 170 V HN 0.711 nan 8.190 nan 0.000 0.445 171 T N -2.602 111.941 114.554 -0.018 0.000 2.929 171 T HA -0.211 4.131 4.350 -0.014 0.000 0.271 171 T C 1.490 176.209 174.700 0.032 0.000 1.085 171 T CA 1.417 63.538 62.100 0.034 0.000 1.125 171 T CB -0.489 68.401 68.868 0.037 0.000 0.874 171 T HN 0.400 nan 8.240 nan 0.000 0.494 172 D N 1.514 121.923 120.400 0.015 0.000 2.182 172 D HA -0.013 4.619 4.640 -0.014 0.000 0.201 172 D C 1.976 178.325 176.300 0.081 0.000 0.986 172 D CA 0.830 54.865 54.000 0.058 0.000 0.847 172 D CB -0.229 40.627 40.800 0.093 0.000 0.942 172 D HN 0.425 nan 8.370 nan 0.000 0.467 173 L N -0.665 120.601 121.223 0.071 0.000 2.127 173 L HA 0.033 4.364 4.340 -0.014 0.000 0.203 173 L C 0.496 177.387 176.870 0.035 0.000 1.080 173 L CA 0.584 55.458 54.840 0.056 0.000 0.768 173 L CB 0.178 42.254 42.059 0.029 0.000 0.924 173 L HN -0.122 nan 8.230 nan 0.000 0.444 174 D N -0.770 119.655 120.400 0.043 0.000 2.375 174 D HA 0.141 4.773 4.640 -0.014 0.000 0.241 174 D C 0.395 176.777 176.300 0.137 0.000 1.361 174 D CA -0.282 53.777 54.000 0.098 0.000 0.995 174 D CB 1.069 41.953 40.800 0.141 0.000 1.312 174 D HN -0.129 nan 8.370 nan 0.000 0.576 175 K N 1.161 121.624 120.400 0.106 0.000 2.281 175 K HA -0.074 4.238 4.320 -0.014 0.000 0.203 175 K C 0.756 177.429 176.600 0.123 0.000 1.046 175 K CA 0.893 57.239 56.287 0.098 0.000 0.938 175 K CB 0.418 32.959 32.500 0.068 0.000 0.737 175 K HN 0.399 nan 8.250 nan 0.000 0.458 176 E N -0.364 119.921 120.200 0.142 0.000 2.474 176 E HA -0.025 4.316 4.350 -0.014 0.000 0.195 176 E C 1.170 177.872 176.600 0.169 0.000 1.039 176 E CA 0.020 56.497 56.400 0.130 0.000 0.881 176 E CB -0.007 29.746 29.700 0.089 0.000 0.970 176 E HN 0.213 nan 8.360 nan 0.000 0.486 177 F N 1.068 121.069 119.950 0.085 0.000 2.202 177 F HA -0.160 4.358 4.527 -0.014 0.000 0.301 177 F C 1.498 177.407 175.800 0.181 0.000 1.082 177 F CA 1.195 59.261 58.000 0.109 0.000 1.313 177 F CB 0.244 39.295 39.000 0.085 0.000 1.024 177 F HN -0.033 nan 8.300 nan 0.000 0.495 178 L N -0.823 120.550 121.223 0.250 0.000 2.640 178 L HA 0.147 4.479 4.340 -0.014 0.000 0.230 178 L C 0.639 177.693 176.870 0.306 0.000 1.123 178 L CA 0.196 55.227 54.840 0.318 0.000 0.900 178 L CB -0.809 41.424 42.059 0.289 0.000 1.146 178 L HN -0.257 nan 8.230 nan 0.000 0.484 179 T N 1.045 115.695 114.554 0.160 0.000 2.829 179 T HA 0.323 4.664 4.350 -0.014 0.000 0.293 179 T C 1.321 176.018 174.700 -0.005 0.000 0.970 179 T CA 0.873 63.011 62.100 0.064 0.000 1.168 179 T CB 0.373 69.258 68.868 0.029 0.000 0.911 179 T HN 0.564 nan 8.240 nan 0.000 0.535 180 G N 2.920 111.688 108.800 -0.053 0.000 2.155 180 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.257 180 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.257 180 G C 0.091 174.942 174.900 -0.081 0.000 0.983 180 G CA 0.387 45.440 45.100 -0.077 0.000 0.676 180 G HN 0.661 nan 8.290 nan 0.000 0.528 181 K N -1.912 118.474 120.400 -0.024 0.000 2.439 181 K HA 0.524 4.835 4.320 -0.014 0.000 0.260 181 K C 0.140 176.747 176.600 0.012 0.000 1.032 181 K CA -1.233 54.932 56.287 -0.203 0.000 0.882 181 K CB 1.341 33.519 32.500 -0.536 0.000 1.420 181 K HN 0.300 nan 8.250 nan 0.000 0.455 182 Y N -0.618 119.717 120.300 0.058 0.000 2.981 182 Y HA -0.200 4.341 4.550 -0.014 0.000 0.204 182 Y C -1.626 174.335 175.900 0.102 0.000 1.265 182 Y CA -0.402 57.713 58.100 0.026 0.000 0.941 182 Y CB -1.715 36.711 38.460 -0.058 0.000 1.254 182 Y HN 0.534 nan 8.280 nan 0.000 0.469 183 P HA -0.183 nan 4.420 nan 0.000 0.218 183 P C 1.100 178.512 177.300 0.187 0.000 1.148 183 P CA 1.831 65.076 63.100 0.243 0.000 0.822 183 P CB 0.353 32.117 31.700 0.107 0.000 0.784 184 E N -0.245 120.033 120.200 0.129 0.000 2.153 184 E HA -0.111 4.231 4.350 -0.014 0.000 0.194 184 E C 2.145 178.799 176.600 0.090 0.000 0.988 184 E CA 0.856 57.314 56.400 0.097 0.000 0.811 184 E CB -0.885 28.858 29.700 0.070 0.000 0.746 184 E HN 0.300 nan 8.360 nan 0.000 0.466 185 I N 0.385 120.982 120.570 0.045 0.000 2.252 185 I HA -0.249 3.913 4.170 -0.014 0.000 0.245 185 I C 2.103 178.195 176.117 -0.041 0.000 1.102 185 I CA 0.994 62.267 61.300 -0.044 0.000 1.385 185 I CB -0.283 37.620 38.000 -0.160 0.000 1.064 185 I HN 0.254 nan 8.210 nan 0.000 0.414 186 H N 0.578 119.707 119.070 0.098 0.000 2.353 186 H HA -0.190 4.358 4.556 -0.014 0.000 0.300 186 H C 2.144 177.507 175.328 0.059 0.000 1.090 186 H CA 1.469 57.559 56.048 0.070 0.000 1.327 186 H CB -0.242 29.553 29.762 0.055 0.000 1.383 186 H HN 0.159 nan 8.280 nan 0.000 0.508 187 K N 0.427 120.936 120.400 0.181 0.000 2.097 187 K HA -0.156 4.155 4.320 -0.014 0.000 0.206 187 K C 2.304 178.954 176.600 0.084 0.000 1.049 187 K CA 1.102 57.456 56.287 0.110 0.000 0.933 187 K CB -0.322 32.235 32.500 0.095 0.000 0.717 187 K HN 0.379 nan 8.250 nan 0.000 0.442 188 H N 0.272 119.354 119.070 0.020 0.000 2.319 188 H HA -0.152 4.395 4.556 -0.015 0.000 0.299 188 H C 2.157 177.484 175.328 -0.001 0.000 1.092 188 H CA 2.097 58.145 56.048 -0.001 0.000 1.302 188 H CB 0.080 29.828 29.762 -0.022 0.000 1.373 188 H HN 0.179 nan 8.280 nan 0.000 0.497 189 R N 0.684 121.155 120.500 -0.048 0.000 2.073 189 R HA -0.142 4.190 4.340 -0.014 0.000 0.234 189 R C 2.535 178.779 176.300 -0.093 0.000 1.134 189 R CA 1.713 57.758 56.100 -0.092 0.000 0.952 189 R CB -0.242 30.072 30.300 0.022 0.000 0.850 189 R HN 0.498 nan 8.270 nan 0.000 0.433 190 E N 0.251 120.433 120.200 -0.030 0.000 2.049 190 E HA -0.251 4.090 4.350 -0.014 0.000 0.198 190 E C 1.520 178.085 176.600 -0.059 0.000 1.007 190 E CA 1.840 58.226 56.400 -0.024 0.000 0.809 190 E CB -0.068 29.637 29.700 0.007 0.000 0.749 190 E HN 0.374 nan 8.360 nan 0.000 0.450 191 N N 0.647 119.298 118.700 -0.082 0.000 2.149 191 N HA -0.176 4.555 4.740 -0.014 0.000 0.188 191 N C 1.835 177.263 175.510 -0.136 0.000 1.019 191 N CA 0.851 53.845 53.050 -0.093 0.000 0.857 191 N CB -0.489 37.952 38.487 -0.076 0.000 0.997 191 N HN 0.204 nan 8.380 nan 0.000 0.426 192 L N 1.130 122.207 121.223 -0.244 0.000 2.056 192 L HA 0.010 4.342 4.340 -0.014 0.000 0.207 192 L C 1.925 178.725 176.870 -0.115 0.000 1.078 192 L CA 1.283 55.985 54.840 -0.229 0.000 0.749 192 L CB -0.611 41.233 42.059 -0.358 0.000 0.901 192 L HN 0.112 nan 8.230 nan 0.000 0.433 193 L N -0.727 120.441 121.223 -0.092 0.000 2.131 193 L HA -0.152 4.180 4.340 -0.014 0.000 0.210 193 L C 2.610 179.460 176.870 -0.034 0.000 1.092 193 L CA 1.000 55.813 54.840 -0.045 0.000 0.759 193 L CB -0.965 41.076 42.059 -0.030 0.000 0.903 193 L HN 0.387 nan 8.230 nan 0.000 0.435 194 A N -0.344 122.452 122.820 -0.040 0.000 1.898 194 A HA -0.135 4.176 4.320 -0.014 0.000 0.216 194 A C 2.426 179.995 177.584 -0.026 0.000 1.181 194 A CA 1.819 53.840 52.037 -0.028 0.000 0.620 194 A CB -0.404 18.579 19.000 -0.027 0.000 0.819 194 A HN 0.394 nan 8.150 nan 0.000 0.442 195 S N -1.020 114.659 115.700 -0.036 0.000 2.489 195 S HA 0.110 4.572 4.470 -0.014 0.000 0.228 195 S C 0.833 175.419 174.600 -0.023 0.000 0.995 195 S CA 0.775 58.959 58.200 -0.028 0.000 0.934 195 S CB 0.032 63.212 63.200 -0.033 0.000 0.771 195 S HN 0.354 nan 8.310 nan 0.000 0.522 196 S N 1.301 116.986 115.700 -0.026 0.000 2.383 196 S HA 0.391 4.852 4.470 -0.014 0.000 0.196 196 S C -2.346 172.248 174.600 -0.010 0.000 1.364 196 S CA -1.511 56.677 58.200 -0.020 0.000 1.212 196 S CB 0.816 63.998 63.200 -0.029 0.000 1.171 196 S HN -0.079 nan 8.310 nan 0.000 0.456 197 P HA -0.138 nan 4.420 nan 0.000 0.216 197 P C 1.355 178.664 177.300 0.015 0.000 1.154 197 P CA 1.178 64.281 63.100 0.004 0.000 0.865 197 P CB 0.162 31.863 31.700 0.003 0.000 0.789 198 R N -1.070 119.436 120.500 0.011 0.000 2.094 198 R HA -0.153 4.179 4.340 -0.014 0.000 0.239 198 R C 2.265 178.593 176.300 0.048 0.000 1.137 198 R CA 1.333 57.446 56.100 0.020 0.000 0.943 198 R CB -1.376 28.921 30.300 -0.005 0.000 0.850 198 R HN 0.160 nan 8.270 nan 0.000 0.433 199 L N 0.524 121.761 121.223 0.024 0.000 2.093 199 L HA -0.022 4.309 4.340 -0.014 0.000 0.208 199 L C 2.231 179.163 176.870 0.103 0.000 1.085 199 L CA 1.734 56.607 54.840 0.055 0.000 0.755 199 L CB -0.555 41.501 42.059 -0.005 0.000 0.904 199 L HN 0.171 nan 8.230 nan 0.000 0.435 200 A N -0.481 122.369 122.820 0.050 0.000 1.892 200 A HA -0.302 4.010 4.320 -0.014 0.000 0.218 200 A C 2.372 179.987 177.584 0.051 0.000 1.188 200 A CA 2.178 54.238 52.037 0.038 0.000 0.631 200 A CB -0.625 18.384 19.000 0.015 0.000 0.822 200 A HN 0.409 nan 8.150 nan 0.000 0.447 201 K N -1.352 119.085 120.400 0.061 0.000 2.002 201 K HA -0.171 4.141 4.320 -0.014 0.000 0.209 201 K C 1.884 178.534 176.600 0.084 0.000 1.048 201 K CA 1.902 58.224 56.287 0.059 0.000 0.930 201 K CB -0.644 31.889 32.500 0.055 0.000 0.714 201 K HN 0.564 nan 8.250 nan 0.000 0.438 202 Y N 0.704 121.002 120.300 -0.004 0.000 2.165 202 Y HA -0.196 4.347 4.550 -0.011 0.000 0.286 202 Y C 1.531 177.429 175.900 -0.004 0.000 1.155 202 Y CA 1.771 59.872 58.100 0.002 0.000 1.164 202 Y CB -0.135 38.331 38.460 0.011 0.000 0.978 202 Y HN 0.023 nan 8.280 nan 0.000 0.513 203 L N -0.817 120.455 121.223 0.081 0.000 2.156 203 L HA -0.175 4.156 4.340 -0.014 0.000 0.208 203 L C 2.443 179.269 176.870 -0.072 0.000 1.095 203 L CA 1.202 56.024 54.840 -0.029 0.000 0.770 203 L CB -0.540 41.557 42.059 0.063 0.000 0.914 203 L HN 0.194 nan 8.230 nan 0.000 0.439 204 S N -0.782 114.896 115.700 -0.038 0.000 2.355 204 S HA -0.079 4.382 4.470 -0.014 0.000 0.222 204 S C 0.624 175.187 174.600 -0.062 0.000 1.031 204 S CA 0.596 58.774 58.200 -0.037 0.000 0.993 204 S CB -0.235 62.956 63.200 -0.015 0.000 0.859 204 S HN 0.382 nan 8.310 nan 0.000 0.453 205 D N 0.000 120.352 120.400 -0.081 0.000 6.856 205 D HA 0.000 4.632 4.640 -0.014 0.000 0.175 205 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 205 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683