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 1l1t_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDQTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGSX XXXXXXXXXX XXXFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 2 P CB 0.000 31.713 31.700 0.022 0.000 0.726 3 E N -0.015 120.198 120.200 0.022 0.000 2.518 3 E HA 0.358 4.707 4.350 -0.001 0.000 0.248 3 E C 0.997 177.550 176.600 -0.077 0.000 1.028 3 E CA -1.000 55.405 56.400 0.009 0.000 0.922 3 E CB 1.474 31.254 29.700 0.132 0.000 1.299 3 E HN 0.408 nan 8.360 nan 0.000 0.457 4 L N 1.184 122.304 121.223 -0.172 0.000 1.997 4 L HA -0.178 4.161 4.340 -0.001 0.000 0.216 4 L C -0.942 175.781 176.870 -0.244 0.000 1.074 4 L CA 2.019 56.719 54.840 -0.234 0.000 0.763 4 L CB -0.764 41.093 42.059 -0.338 0.000 0.890 4 L HN 0.417 nan 8.230 nan 0.000 0.434 5 P HA -0.163 nan 4.420 nan 0.000 0.215 5 P C 1.092 178.303 177.300 -0.149 0.000 1.153 5 P CA 1.467 64.383 63.100 -0.308 0.000 0.853 5 P CB 0.061 31.463 31.700 -0.497 0.000 0.788 6 E N -0.861 119.291 120.200 -0.080 0.000 2.072 6 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 6 E C 2.002 178.584 176.600 -0.029 0.000 0.985 6 E CA 0.847 57.231 56.400 -0.027 0.000 0.801 6 E CB -1.238 28.467 29.700 0.009 0.000 0.750 6 E HN 0.008 nan 8.360 nan 0.000 0.452 7 V N 0.965 120.850 119.914 -0.049 0.000 2.427 7 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 7 V C 2.248 178.308 176.094 -0.057 0.000 1.051 7 V CA 1.845 64.120 62.300 -0.041 0.000 1.048 7 V CB -0.402 31.379 31.823 -0.070 0.000 0.666 7 V HN 0.203 nan 8.190 nan 0.000 0.456 8 E N 0.585 120.734 120.200 -0.084 0.000 2.150 8 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 8 E C 2.141 178.701 176.600 -0.067 0.000 0.985 8 E CA 1.782 58.130 56.400 -0.087 0.000 0.814 8 E CB -0.420 29.213 29.700 -0.112 0.000 0.752 8 E HN 0.565 nan 8.360 nan 0.000 0.466 9 T N 0.462 114.984 114.554 -0.054 0.000 2.821 9 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 9 T C 1.844 176.535 174.700 -0.014 0.000 1.046 9 T CA 1.218 63.300 62.100 -0.031 0.000 1.139 9 T CB -0.176 68.681 68.868 -0.017 0.000 0.871 9 T HN 0.158 nan 8.240 nan 0.000 0.454 10 I N 0.651 121.218 120.570 -0.004 0.000 2.252 10 I HA -0.135 4.035 4.170 -0.001 0.000 0.245 10 I C 2.838 178.943 176.117 -0.020 0.000 1.102 10 I CA 1.108 62.420 61.300 0.021 0.000 1.385 10 I CB -0.350 37.691 38.000 0.068 0.000 1.064 10 I HN 0.115 nan 8.210 nan 0.000 0.414 11 R N 1.204 121.667 120.500 -0.062 0.000 2.083 11 R HA -0.254 4.085 4.340 -0.001 0.000 0.237 11 R C 2.722 178.969 176.300 -0.089 0.000 1.137 11 R CA 2.310 58.341 56.100 -0.115 0.000 0.951 11 R CB -0.268 29.958 30.300 -0.124 0.000 0.851 11 R HN 0.292 nan 8.270 nan 0.000 0.434 12 R N -0.261 120.203 120.500 -0.061 0.000 2.092 12 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 12 R C 2.166 178.448 176.300 -0.031 0.000 1.119 12 R CA 2.043 58.115 56.100 -0.047 0.000 0.970 12 R CB -1.851 28.426 30.300 -0.039 0.000 0.864 12 R HN 0.477 nan 8.270 nan 0.000 0.440 13 T N -0.654 113.890 114.554 -0.017 0.000 2.978 13 T HA 0.021 4.370 4.350 -0.001 0.000 0.262 13 T C 1.846 176.551 174.700 0.008 0.000 1.063 13 T CA 1.206 63.307 62.100 0.001 0.000 1.140 13 T CB -0.164 68.715 68.868 0.017 0.000 0.886 13 T HN 0.263 nan 8.240 nan 0.000 0.470 14 L N 1.002 122.226 121.223 0.002 0.000 2.131 14 L HA 0.294 4.634 4.340 -0.001 0.000 0.206 14 L C 2.082 178.947 176.870 -0.008 0.000 1.087 14 L CA 1.147 55.996 54.840 0.016 0.000 0.767 14 L CB -0.910 41.159 42.059 0.016 0.000 0.917 14 L HN 0.289 nan 8.230 nan 0.000 0.441 15 L N 1.422 122.617 121.223 -0.046 0.000 1.997 15 L HA -0.152 4.188 4.340 -0.001 0.000 0.216 15 L C -0.590 176.256 176.870 -0.040 0.000 1.074 15 L CA 2.514 57.321 54.840 -0.056 0.000 0.763 15 L CB -1.935 40.081 42.059 -0.071 0.000 0.890 15 L HN 0.260 nan 8.230 nan 0.000 0.434 16 P HA -0.133 nan 4.420 nan 0.000 0.226 16 P C 1.648 178.930 177.300 -0.030 0.000 1.153 16 P CA 1.076 64.158 63.100 -0.030 0.000 0.777 16 P CB -0.001 31.687 31.700 -0.021 0.000 0.794 17 L N -0.424 120.790 121.223 -0.015 0.000 2.492 17 L HA 0.051 4.391 4.340 -0.001 0.000 0.223 17 L C 2.322 179.167 176.870 -0.041 0.000 1.132 17 L CA 1.267 56.105 54.840 -0.005 0.000 0.850 17 L CB -0.874 41.208 42.059 0.039 0.000 0.966 17 L HN 0.084 nan 8.230 nan 0.000 0.454 18 I N -6.587 113.940 120.570 -0.071 0.000 4.730 18 I HA 0.234 4.403 4.170 -0.001 0.000 0.332 18 I C 0.705 176.694 176.117 -0.214 0.000 1.299 18 I CA -0.248 60.943 61.300 -0.182 0.000 1.294 18 I CB 0.455 38.425 38.000 -0.050 0.000 1.317 18 I HN -0.202 nan 8.210 nan 0.000 0.457 19 V N 4.178 124.019 119.914 -0.120 0.000 2.617 19 V HA 0.318 4.438 4.120 -0.001 0.000 0.304 19 V C 1.472 177.492 176.094 -0.124 0.000 1.040 19 V CA 1.922 64.161 62.300 -0.101 0.000 1.149 19 V CB 0.221 32.004 31.823 -0.067 0.000 0.914 19 V HN 0.847 nan 8.190 nan 0.000 0.487 20 G N 4.604 113.337 108.800 -0.110 0.000 2.199 20 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 20 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 20 G C 0.281 175.099 174.900 -0.136 0.000 0.982 20 G CA 0.424 45.464 45.100 -0.100 0.000 0.632 20 G HN 0.731 nan 8.290 nan 0.000 0.529 21 K N 1.087 121.335 120.400 -0.253 0.000 2.174 21 K HA 0.532 4.851 4.320 -0.001 0.000 0.275 21 K C -0.222 176.286 176.600 -0.154 0.000 1.015 21 K CA 0.015 56.093 56.287 -0.348 0.000 0.933 21 K CB 0.995 32.928 32.500 -0.946 0.000 1.025 21 K HN 0.104 nan 8.250 nan 0.000 0.463 22 T N 2.833 117.400 114.554 0.023 0.000 2.794 22 T HA 0.347 4.696 4.350 -0.001 0.000 0.280 22 T C 0.413 175.305 174.700 0.319 0.000 0.987 22 T CA -0.661 61.523 62.100 0.140 0.000 0.993 22 T CB 0.545 69.462 68.868 0.081 0.000 0.939 22 T HN 0.337 nan 8.240 nan 0.000 0.449 23 I N 2.873 123.615 120.570 0.287 0.000 2.533 23 I HA 0.111 4.280 4.170 -0.001 0.000 0.284 23 I C 1.511 177.695 176.117 0.112 0.000 1.109 23 I CA 0.183 61.614 61.300 0.218 0.000 1.412 23 I CB 0.869 38.951 38.000 0.137 0.000 1.396 23 I HN 0.821 nan 8.210 nan 0.000 0.543 24 E N 3.531 123.775 120.200 0.074 0.000 2.330 24 E HA 0.032 4.381 4.350 -0.001 0.000 0.200 24 E C -0.228 176.377 176.600 0.008 0.000 0.922 24 E CA 0.220 56.647 56.400 0.044 0.000 0.935 24 E CB 0.718 30.450 29.700 0.054 0.000 0.917 24 E HN 0.685 nan 8.360 nan 0.000 0.491 25 D N -1.005 119.384 120.400 -0.020 0.000 2.623 25 D HA 0.305 4.944 4.640 -0.001 0.000 0.241 25 D C -1.812 174.437 176.300 -0.084 0.000 1.241 25 D CA -0.561 53.414 54.000 -0.043 0.000 0.788 25 D CB 2.477 43.255 40.800 -0.037 0.000 1.413 25 D HN -0.109 nan 8.370 nan 0.000 0.429 26 V N 2.620 122.467 119.914 -0.112 0.000 2.569 26 V HA 0.550 4.669 4.120 -0.001 0.000 0.301 26 V C -0.388 175.564 176.094 -0.237 0.000 1.044 26 V CA -0.697 61.477 62.300 -0.212 0.000 0.874 26 V CB 1.764 33.494 31.823 -0.155 0.000 1.002 26 V HN 0.414 nan 8.190 nan 0.000 0.424 27 R N 4.935 125.229 120.500 -0.343 0.000 2.445 27 R HA 0.763 5.102 4.340 -0.001 0.000 0.308 27 R C -1.226 174.610 176.300 -0.774 0.000 0.961 27 R CA -0.613 55.211 56.100 -0.461 0.000 0.862 27 R CB 2.403 32.506 30.300 -0.329 0.000 1.144 27 R HN 0.592 nan 8.270 nan 0.000 0.447 28 I N 3.201 123.305 120.570 -0.778 0.000 2.418 28 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 28 I C -0.201 175.503 176.117 -0.687 0.000 1.008 28 I CA -0.421 60.477 61.300 -0.670 0.000 1.104 28 I CB 1.298 39.084 38.000 -0.356 0.000 1.264 28 I HN 0.612 nan 8.210 nan 0.000 0.438 29 F N 4.085 124.089 119.950 0.089 0.000 2.720 29 F HA 0.178 4.705 4.527 -0.001 0.000 0.301 29 F C 0.539 176.501 175.800 0.270 0.000 1.103 29 F CA -0.385 57.708 58.000 0.156 0.000 1.291 29 F CB 0.336 39.447 39.000 0.184 0.000 1.086 29 F HN 0.450 nan 8.300 nan 0.000 0.592 30 W N 2.908 124.241 121.300 0.055 0.000 2.451 30 W HA 0.256 4.915 4.660 -0.001 0.000 0.285 30 W C -2.462 173.996 176.519 -0.103 0.000 1.024 30 W CA -1.739 55.573 57.345 -0.055 0.000 1.421 30 W CB 1.462 30.784 29.460 -0.230 0.000 1.319 30 W HN -0.123 nan 8.180 nan 0.000 0.366 31 P HA -0.245 nan 4.420 nan 0.000 0.217 31 P C 1.116 178.173 177.300 -0.404 0.000 1.151 31 P CA 2.162 65.024 63.100 -0.396 0.000 0.849 31 P CB 0.208 31.680 31.700 -0.381 0.000 0.787 32 N N -0.825 117.538 118.700 -0.561 0.000 2.258 32 N HA -0.141 4.598 4.740 -0.001 0.000 0.187 32 N C 1.549 176.987 175.510 -0.121 0.000 1.012 32 N CA 0.560 53.422 53.050 -0.312 0.000 0.870 32 N CB -0.458 37.875 38.487 -0.257 0.000 0.977 32 N HN 0.194 nan 8.380 nan 0.000 0.434 33 I N 1.021 121.559 120.570 -0.054 0.000 2.394 33 I HA -0.129 4.040 4.170 -0.001 0.000 0.251 33 I C 0.309 176.318 176.117 -0.180 0.000 1.136 33 I CA 0.444 61.739 61.300 -0.008 0.000 1.425 33 I CB -0.006 38.044 38.000 0.084 0.000 1.079 33 I HN 0.079 nan 8.210 nan 0.000 0.425 34 I N 2.203 122.573 120.570 -0.334 0.000 2.421 34 I HA 0.021 4.190 4.170 -0.001 0.000 0.291 34 I C 1.183 177.079 176.117 -0.367 0.000 1.089 34 I CA 0.594 61.578 61.300 -0.526 0.000 1.354 34 I CB 0.520 38.084 38.000 -0.727 0.000 1.413 34 I HN 0.227 nan 8.210 nan 0.000 0.513 35 R N 3.742 124.006 120.500 -0.394 0.000 2.225 35 R HA 0.165 4.505 4.340 -0.001 0.000 0.194 35 R C 0.394 176.545 176.300 -0.249 0.000 0.957 35 R CA 0.461 56.334 56.100 -0.378 0.000 1.042 35 R CB 0.169 30.090 30.300 -0.631 0.000 1.004 35 R HN 0.624 nan 8.270 nan 0.000 0.509 36 H N 0.473 119.336 119.070 -0.345 0.000 3.137 36 H HA 0.231 4.786 4.556 -0.001 0.000 0.336 36 H C -2.853 172.450 175.328 -0.042 0.000 1.055 36 H CA -1.671 54.281 56.048 -0.159 0.000 1.349 36 H CB 2.843 32.528 29.762 -0.128 0.000 1.939 36 H HN -0.182 nan 8.280 nan 0.000 0.487 37 P HA 0.064 nan 4.420 nan 0.000 0.269 37 P C 1.024 178.169 177.300 -0.260 0.000 1.215 37 P CA 0.160 62.895 63.100 -0.607 0.000 0.780 37 P CB 0.824 32.306 31.700 -0.363 0.000 0.898 38 R N 1.942 122.317 120.500 -0.209 0.000 2.105 38 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 38 R C 0.978 177.194 176.300 -0.139 0.000 1.135 38 R CA 1.950 57.967 56.100 -0.138 0.000 0.967 38 R CB -1.637 nan 30.300 nan 0.000 0.861 38 R HN 0.608 nan 8.270 nan 0.000 0.442 39 D N 0.070 120.401 120.400 -0.116 0.000 2.338 39 D HA 0.054 4.694 4.640 -0.001 0.000 0.255 39 D C 1.227 177.479 176.300 -0.080 0.000 1.237 39 D CA 0.602 54.545 54.000 -0.095 0.000 0.883 39 D CB 1.206 41.963 40.800 -0.070 0.000 1.087 39 D HN 0.347 nan 8.370 nan 0.000 0.485 40 S N 2.419 118.050 115.700 -0.115 0.000 2.419 40 S HA -0.218 4.251 4.470 -0.001 0.000 0.233 40 S C 1.835 176.429 174.600 -0.011 0.000 1.016 40 S CA 1.311 59.445 58.200 -0.109 0.000 0.974 40 S CB -0.450 62.633 63.200 -0.194 0.000 0.786 40 S HN 0.558 nan 8.310 nan 0.000 0.492 41 E N 1.653 121.834 120.200 -0.032 0.000 2.106 41 E HA 0.223 4.572 4.350 -0.001 0.000 0.192 41 E C 2.193 178.795 176.600 0.003 0.000 0.984 41 E CA 1.285 57.673 56.400 -0.020 0.000 0.806 41 E CB -1.269 28.410 29.700 -0.034 0.000 0.750 41 E HN 0.867 nan 8.360 nan 0.000 0.458 42 A N -0.453 122.369 122.820 0.004 0.000 1.929 42 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 42 A C 2.171 179.771 177.584 0.027 0.000 1.176 42 A CA 1.350 53.386 52.037 -0.002 0.000 0.628 42 A CB -0.522 18.461 19.000 -0.028 0.000 0.816 42 A HN 0.583 nan 8.150 nan 0.000 0.444 43 F N 1.151 121.038 119.950 -0.105 0.000 2.095 43 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 43 F C 2.472 178.235 175.800 -0.062 0.000 1.104 43 F CA 1.528 59.473 58.000 -0.092 0.000 1.232 43 F CB -0.322 38.611 39.000 -0.112 0.000 0.987 43 F HN 0.251 nan 8.300 nan 0.000 0.475 44 A N 0.512 123.417 122.820 0.143 0.000 1.855 44 A HA -0.041 4.278 4.320 -0.001 0.000 0.215 44 A C 2.405 179.954 177.584 -0.059 0.000 1.191 44 A CA 1.755 53.800 52.037 0.013 0.000 0.613 44 A CB -1.645 17.369 19.000 0.022 0.000 0.829 44 A HN 0.532 nan 8.150 nan 0.000 0.442 45 A N 0.821 123.618 122.820 -0.038 0.000 1.940 45 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 45 A C 2.223 179.776 177.584 -0.052 0.000 1.176 45 A CA 1.919 53.933 52.037 -0.039 0.000 0.631 45 A CB -0.594 18.390 19.000 -0.027 0.000 0.814 45 A HN 0.728 nan 8.150 nan 0.000 0.446 46 R N -1.022 119.432 120.500 -0.075 0.000 2.189 46 R HA 0.077 4.417 4.340 -0.001 0.000 0.223 46 R C 1.714 177.962 176.300 -0.087 0.000 1.092 46 R CA 1.629 57.684 56.100 -0.076 0.000 0.989 46 R CB -0.381 29.869 30.300 -0.083 0.000 0.876 46 R HN 0.482 nan 8.270 nan 0.000 0.457 47 M N 0.945 120.471 119.600 -0.124 0.000 2.476 47 M HA 0.193 4.672 4.480 -0.001 0.000 0.262 47 M C 0.466 176.746 176.300 -0.033 0.000 1.111 47 M CA 0.250 55.492 55.300 -0.097 0.000 1.127 47 M CB 0.276 32.790 32.600 -0.143 0.000 1.376 47 M HN 0.029 nan 8.290 nan 0.000 0.465 48 I N 1.213 121.766 120.570 -0.028 0.000 2.741 48 I HA -0.092 4.077 4.170 -0.001 0.000 0.288 48 I C 1.340 177.462 176.117 0.008 0.000 1.192 48 I CA 0.852 62.151 61.300 -0.002 0.000 1.426 48 I CB 0.100 38.095 38.000 -0.009 0.000 1.367 48 I HN 0.607 nan 8.210 nan 0.000 0.563 49 G N 4.188 113.004 108.800 0.027 0.000 2.213 49 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.236 49 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.236 49 G C 0.203 175.121 174.900 0.030 0.000 0.991 49 G CA -0.434 44.682 45.100 0.028 0.000 0.629 49 G HN 0.605 nan 8.290 nan 0.000 0.517 50 Q N 0.751 120.569 119.800 0.030 0.000 2.259 50 Q HA 0.577 4.916 4.340 -0.001 0.000 0.246 50 Q C -0.383 175.646 176.000 0.047 0.000 0.920 50 Q CA 0.100 55.919 55.803 0.027 0.000 0.895 50 Q CB 1.260 30.004 28.738 0.010 0.000 1.220 50 Q HN 0.226 nan 8.270 nan 0.000 0.439 51 T N 0.859 115.432 114.554 0.031 0.000 2.859 51 T HA 0.305 4.654 4.350 -0.001 0.000 0.281 51 T C -0.258 174.450 174.700 0.014 0.000 1.005 51 T CA -0.647 61.467 62.100 0.024 0.000 1.025 51 T CB 1.243 70.114 68.868 0.004 0.000 0.977 51 T HN 0.255 nan 8.240 nan 0.000 0.458 52 V N 4.765 124.679 119.914 -0.000 0.000 2.470 52 V HA 0.182 4.301 4.120 -0.001 0.000 0.276 52 V C 1.210 177.293 176.094 -0.018 0.000 1.040 52 V CA -0.045 62.256 62.300 0.001 0.000 1.008 52 V CB 0.594 32.409 31.823 -0.014 0.000 0.990 52 V HN 0.749 nan 8.190 nan 0.000 0.477 53 R N 3.191 123.687 120.500 -0.006 0.000 2.279 53 R HA 0.385 4.724 4.340 -0.001 0.000 0.195 53 R C 0.667 176.953 176.300 -0.023 0.000 0.905 53 R CA 0.674 56.764 56.100 -0.016 0.000 1.044 53 R CB 1.042 31.336 30.300 -0.009 0.000 1.056 53 R HN 0.794 nan 8.270 nan 0.000 0.535 54 G N 0.459 109.247 108.800 -0.021 0.000 2.495 54 G HA2 0.471 4.430 3.960 -0.001 0.000 0.294 54 G HA3 0.471 4.430 3.960 -0.001 0.000 0.294 54 G C -2.248 172.608 174.900 -0.074 0.000 1.397 54 G CA -0.515 44.559 45.100 -0.044 0.000 0.790 54 G HN -0.013 nan 8.290 nan 0.000 0.486 55 L N 0.207 121.357 121.223 -0.122 0.000 2.580 55 L HA 0.650 4.990 4.340 -0.001 0.000 0.266 55 L C -0.505 176.251 176.870 -0.191 0.000 0.955 55 L CA -0.504 54.198 54.840 -0.231 0.000 0.886 55 L CB 1.599 43.469 42.059 -0.315 0.000 1.263 55 L HN 0.756 nan 8.230 nan 0.000 0.406 56 E N 3.525 123.616 120.200 -0.181 0.000 2.370 56 E HA 0.660 5.009 4.350 -0.001 0.000 0.259 56 E C -1.210 175.315 176.600 -0.126 0.000 0.947 56 E CA -1.180 55.146 56.400 -0.124 0.000 0.809 56 E CB 2.594 32.247 29.700 -0.079 0.000 1.300 56 E HN 0.461 nan 8.360 nan 0.000 0.419 57 R N 0.875 121.326 120.500 -0.082 0.000 2.686 57 R HA 0.508 4.848 4.340 -0.001 0.000 0.283 57 R C -1.464 174.824 176.300 -0.020 0.000 0.978 57 R CA -0.808 55.261 56.100 -0.052 0.000 0.897 57 R CB 1.604 31.863 30.300 -0.067 0.000 1.192 57 R HN 0.387 nan 8.270 nan 0.000 0.457 58 R N 2.790 123.307 120.500 0.029 0.000 2.500 58 R HA 0.406 4.746 4.340 -0.001 0.000 0.299 58 R C 0.000 176.373 176.300 0.121 0.000 1.038 58 R CA 0.755 56.878 56.100 0.038 0.000 0.903 58 R CB 1.242 31.543 30.300 0.002 0.000 1.177 58 R HN 0.922 nan 8.270 nan 0.000 0.455 59 G N 3.766 112.606 108.800 0.067 0.000 2.591 59 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.298 59 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.298 59 G C 0.118 175.032 174.900 0.023 0.000 1.195 59 G CA 0.484 45.633 45.100 0.082 0.000 0.989 59 G HN 0.587 nan 8.290 nan 0.000 0.551 60 K N 0.105 120.491 120.400 -0.022 0.000 2.404 60 K HA 0.347 4.666 4.320 -0.001 0.000 0.194 60 K C 0.124 176.475 176.600 -0.413 0.000 1.023 60 K CA -0.122 56.008 56.287 -0.262 0.000 1.094 60 K CB 0.191 32.457 32.500 -0.391 0.000 0.841 60 K HN 0.223 nan 8.250 nan 0.000 0.523 61 F N 1.034 120.872 119.950 -0.187 0.000 2.379 61 F HA 0.316 4.842 4.527 -0.001 0.000 0.332 61 F C 0.448 176.207 175.800 -0.069 0.000 1.096 61 F CA -0.932 56.999 58.000 -0.114 0.000 1.105 61 F CB 0.689 39.679 39.000 -0.016 0.000 1.189 61 F HN -0.244 nan 8.300 nan 0.000 0.515 62 L N 2.472 123.801 121.223 0.177 0.000 2.322 62 L HA 0.460 4.799 4.340 -0.001 0.000 0.279 62 L C -0.279 176.608 176.870 0.028 0.000 1.036 62 L CA -0.737 54.099 54.840 -0.007 0.000 0.807 62 L CB 1.680 43.684 42.059 -0.091 0.000 1.226 62 L HN 0.543 nan 8.230 nan 0.000 0.433 63 K N 3.564 123.892 120.400 -0.120 0.000 2.527 63 K HA 0.386 4.706 4.320 -0.001 0.000 0.240 63 K C -1.309 175.222 176.600 -0.116 0.000 0.989 63 K CA -0.488 55.785 56.287 -0.023 0.000 0.985 63 K CB 0.600 33.094 32.500 -0.010 0.000 1.221 63 K HN 0.257 nan 8.250 nan 0.000 0.458 64 F N 4.684 124.614 119.950 -0.033 0.000 2.472 64 F HA 0.206 4.733 4.527 -0.001 0.000 0.364 64 F C 0.333 176.102 175.800 -0.051 0.000 1.090 64 F CA -0.486 57.468 58.000 -0.077 0.000 1.188 64 F CB 0.578 39.492 39.000 -0.142 0.000 1.105 64 F HN 0.191 nan 8.300 nan 0.000 0.536 65 L N 5.758 127.030 121.223 0.083 0.000 2.257 65 L HA 0.411 4.750 4.340 -0.001 0.000 0.290 65 L C 0.094 176.991 176.870 0.045 0.000 1.044 65 L CA -0.260 54.609 54.840 0.048 0.000 0.810 65 L CB 0.679 42.744 42.059 0.009 0.000 1.193 65 L HN 0.664 nan 8.230 nan 0.000 0.425 66 L N 1.520 122.765 121.223 0.038 0.000 2.783 66 L HA 0.409 4.749 4.340 -0.001 0.000 0.205 66 L C 0.852 177.731 176.870 0.015 0.000 1.985 66 L CA -0.828 54.026 54.840 0.023 0.000 2.546 66 L CB 0.271 42.336 42.059 0.011 0.000 2.829 66 L HN 0.493 nan 8.230 nan 0.000 0.614 67 D N -0.067 120.340 120.400 0.012 0.000 2.154 67 D HA -0.056 4.584 4.640 -0.001 0.000 0.211 67 D C 2.121 178.428 176.300 0.012 0.000 0.977 67 D CA 1.554 55.559 54.000 0.009 0.000 0.869 67 D CB 0.174 40.979 40.800 0.008 0.000 1.022 67 D HN 0.415 nan 8.370 nan 0.000 0.461 68 R N 0.886 121.393 120.500 0.013 0.000 2.167 68 R HA 0.056 4.395 4.340 -0.001 0.000 0.201 68 R C 0.895 177.212 176.300 0.028 0.000 1.024 68 R CA 0.602 56.713 56.100 0.018 0.000 1.053 68 R CB -0.502 29.808 30.300 0.016 0.000 0.987 68 R HN 0.130 nan 8.270 nan 0.000 0.493 69 D N -0.812 119.603 120.400 0.025 0.000 2.440 69 D HA 0.665 5.305 4.640 -0.001 0.000 0.258 69 D C -0.875 175.454 176.300 0.049 0.000 1.092 69 D CA -0.029 53.995 54.000 0.040 0.000 1.016 69 D CB 1.735 42.542 40.800 0.013 0.000 1.141 69 D HN 0.422 nan 8.370 nan 0.000 0.552 70 A N 0.671 123.538 122.820 0.078 0.000 2.374 70 A HA 0.508 4.827 4.320 -0.001 0.000 0.305 70 A C -1.326 176.331 177.584 0.123 0.000 1.053 70 A CA -0.646 51.450 52.037 0.099 0.000 0.726 70 A CB 1.079 20.142 19.000 0.105 0.000 1.229 70 A HN 0.358 nan 8.150 nan 0.000 0.431 71 L N 3.746 125.058 121.223 0.150 0.000 2.265 71 L HA 0.656 4.995 4.340 -0.001 0.000 0.289 71 L C -0.991 176.065 176.870 0.310 0.000 1.033 71 L CA -0.153 54.795 54.840 0.179 0.000 0.814 71 L CB 0.380 42.467 42.059 0.048 0.000 1.203 71 L HN 0.540 nan 8.230 nan 0.000 0.423 72 I N 4.525 125.280 120.570 0.308 0.000 2.307 72 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 72 I C 0.133 176.528 176.117 0.464 0.000 1.021 72 I CA -0.136 61.370 61.300 0.342 0.000 1.224 72 I CB 1.287 39.430 38.000 0.238 0.000 1.376 72 I HN 0.683 nan 8.210 nan 0.000 0.470 73 S N 5.927 121.933 115.700 0.509 0.000 2.502 73 S HA 0.400 4.869 4.470 -0.001 0.000 0.304 73 S C -0.973 173.893 174.600 0.443 0.000 1.097 73 S CA -0.535 57.959 58.200 0.490 0.000 1.045 73 S CB 0.849 64.387 63.200 0.562 0.000 1.019 73 S HN 0.565 nan 8.310 nan 0.000 0.481 74 H N 5.120 124.343 119.070 0.254 0.000 2.505 74 H HA 0.436 4.991 4.556 -0.001 0.000 0.338 74 H C -0.003 175.392 175.328 0.112 0.000 1.057 74 H CA -0.651 55.395 56.048 -0.004 0.000 1.202 74 H CB 1.558 31.186 29.762 -0.223 0.000 1.466 74 H HN 0.554 nan 8.280 nan 0.000 0.499 75 L N 4.427 125.847 121.223 0.328 0.000 2.492 75 L HA 0.047 4.386 4.340 -0.001 0.000 0.223 75 L C 1.732 178.813 176.870 0.352 0.000 1.132 75 L CA 0.552 55.609 54.840 0.362 0.000 0.850 75 L CB -0.642 41.567 42.059 0.251 0.000 0.966 75 L HN 0.626 nan 8.230 nan 0.000 0.454 76 R N -1.239 119.558 120.500 0.495 0.000 3.869 76 R HA -0.302 4.037 4.340 -0.001 0.000 0.424 76 R C 1.509 177.942 176.300 0.221 0.000 0.241 76 R CA 2.093 58.361 56.100 0.279 0.000 1.351 76 R CB -1.770 28.669 30.300 0.232 0.000 0.979 76 R HN 0.118 nan 8.270 nan 0.000 0.572 77 M N 1.075 120.800 119.600 0.209 0.000 2.287 77 M HA 0.050 4.529 4.480 -0.001 0.000 0.266 77 M C 0.928 177.245 176.300 0.028 0.000 1.079 77 M CA 1.670 57.042 55.300 0.119 0.000 1.146 77 M CB -0.342 32.337 32.600 0.131 0.000 1.374 77 M HN 0.440 nan 8.290 nan 0.000 0.435 78 E N -0.633 119.560 120.200 -0.013 0.000 2.862 78 E HA 0.238 4.587 4.350 -0.001 0.000 0.204 78 E C 0.482 177.024 176.600 -0.097 0.000 0.966 78 E CA -0.305 56.051 56.400 -0.073 0.000 1.257 78 E CB 0.846 30.453 29.700 -0.156 0.000 1.053 78 E HN 0.298 nan 8.360 nan 0.000 0.487 79 G N 1.217 110.002 108.800 -0.024 0.000 2.491 79 G HA2 0.482 4.441 3.960 -0.001 0.000 0.242 79 G HA3 0.482 4.441 3.960 -0.001 0.000 0.242 79 G C -0.044 174.778 174.900 -0.131 0.000 1.266 79 G CA 0.236 45.261 45.100 -0.125 0.000 0.844 79 G HN 0.243 nan 8.290 nan 0.000 0.571 80 R N 0.353 120.644 120.500 -0.348 0.000 2.680 80 R HA 0.680 5.019 4.340 -0.001 0.000 0.269 80 R C -1.684 174.502 176.300 -0.190 0.000 1.026 80 R CA -0.897 55.118 56.100 -0.142 0.000 0.889 80 R CB 0.848 31.088 30.300 -0.101 0.000 1.241 80 R HN 0.721 nan 8.270 nan 0.000 0.463 81 Y N 0.114 120.506 120.300 0.152 0.000 2.509 81 Y HA 0.844 5.393 4.550 -0.001 0.000 0.341 81 Y C 0.574 176.562 175.900 0.148 0.000 1.038 81 Y CA -0.237 57.992 58.100 0.216 0.000 1.089 81 Y CB 2.854 41.500 38.460 0.309 0.000 1.241 81 Y HN 1.108 nan 8.280 nan 0.000 0.468 82 A N 1.325 124.350 122.820 0.342 0.000 2.589 82 A HA 0.756 5.075 4.320 -0.001 0.000 0.296 82 A C -2.058 175.667 177.584 0.235 0.000 1.062 82 A CA -0.660 51.511 52.037 0.224 0.000 0.686 82 A CB 1.100 20.182 19.000 0.136 0.000 1.282 82 A HN 0.427 nan 8.150 nan 0.000 0.404 83 V N 0.731 120.760 119.914 0.192 0.000 2.513 83 V HA 0.887 5.007 4.120 -0.001 0.000 0.299 83 V C 0.471 176.654 176.094 0.148 0.000 1.035 83 V CA 0.494 62.914 62.300 0.200 0.000 0.889 83 V CB 1.123 33.060 31.823 0.191 0.000 0.988 83 V HN 1.859 nan 8.190 nan 0.000 0.440 84 A N 2.874 125.783 122.820 0.148 0.000 2.536 84 A HA 0.779 5.098 4.320 -0.001 0.000 0.293 84 A C -0.444 177.204 177.584 0.107 0.000 1.119 84 A CA -0.367 51.734 52.037 0.107 0.000 0.654 84 A CB 1.366 20.416 19.000 0.084 0.000 1.291 84 A HN 0.777 nan 8.150 nan 0.000 0.439 85 S N -0.251 115.497 115.700 0.079 0.000 2.549 85 S HA 0.434 4.903 4.470 -0.001 0.000 0.279 85 S C 1.175 175.814 174.600 0.065 0.000 1.321 85 S CA 0.253 58.497 58.200 0.072 0.000 1.054 85 S CB 0.867 64.099 63.200 0.053 0.000 0.899 85 S HN 1.942 nan 8.310 nan 0.000 0.497 86 A N 4.930 127.791 122.820 0.068 0.000 2.239 86 A HA 0.189 4.508 4.320 -0.001 0.000 0.209 86 A C 1.616 179.223 177.584 0.039 0.000 1.171 86 A CA 0.528 52.597 52.037 0.054 0.000 0.768 86 A CB -0.443 18.590 19.000 0.055 0.000 0.790 86 A HN 0.870 nan 8.150 nan 0.000 0.478 87 L N -0.546 120.699 121.223 0.036 0.000 2.509 87 L HA 0.084 4.423 4.340 -0.001 0.000 0.222 87 L C 0.332 177.212 176.870 0.017 0.000 1.123 87 L CA 0.131 54.986 54.840 0.025 0.000 0.856 87 L CB -0.130 41.944 42.059 0.025 0.000 0.985 87 L HN 0.400 nan 8.230 nan 0.000 0.456 88 E N 0.416 120.627 120.200 0.018 0.000 2.248 88 E HA 0.329 4.678 4.350 -0.001 0.000 0.272 88 E C -2.216 174.382 176.600 -0.002 0.000 1.008 88 E CA -2.175 54.230 56.400 0.008 0.000 0.856 88 E CB 0.376 30.084 29.700 0.013 0.000 1.120 88 E HN -0.097 nan 8.360 nan 0.000 0.397 89 P HA 0.029 nan 4.420 nan 0.000 0.268 89 P C -0.642 176.634 177.300 -0.040 0.000 1.205 89 P CA 0.066 63.145 63.100 -0.035 0.000 0.771 89 P CB 0.446 32.123 31.700 -0.040 0.000 0.858 90 L N 2.249 123.434 121.223 -0.064 0.000 2.452 90 L HA 0.141 4.480 4.340 -0.001 0.000 0.267 90 L C 1.222 178.039 176.870 -0.089 0.000 1.188 90 L CA -0.375 54.423 54.840 -0.071 0.000 0.821 90 L CB 0.206 42.200 42.059 -0.109 0.000 1.102 90 L HN 0.340 nan 8.230 nan 0.000 0.470 91 E N 1.772 121.924 120.200 -0.080 0.000 2.349 91 E HA 0.275 4.625 4.350 -0.001 0.000 0.262 91 E C -2.180 174.335 176.600 -0.143 0.000 1.088 91 E CA -1.815 54.531 56.400 -0.090 0.000 0.899 91 E CB 0.342 30.005 29.700 -0.062 0.000 1.044 91 E HN 0.289 nan 8.360 nan 0.000 0.420 92 P HA -0.001 nan 4.420 nan 0.000 0.267 92 P C -0.574 176.550 177.300 -0.292 0.000 1.200 92 P CA 0.481 63.398 63.100 -0.306 0.000 0.772 92 P CB 0.281 31.789 31.700 -0.319 0.000 0.855 93 H N -1.894 117.033 119.070 -0.239 0.000 2.936 93 H HA -0.114 4.441 4.556 -0.001 0.000 0.276 93 H C -0.496 174.383 175.328 -0.749 0.000 1.216 93 H CA 0.800 56.593 56.048 -0.426 0.000 1.132 93 H CB -2.548 27.030 29.762 -0.306 0.000 1.303 93 H HN 0.338 nan 8.280 nan 0.000 0.370 94 T N 0.502 114.806 114.554 -0.415 0.000 2.728 94 T HA 0.256 4.605 4.350 -0.001 0.000 0.296 94 T C 1.149 175.792 174.700 -0.095 0.000 0.940 94 T CA -0.248 61.692 62.100 -0.267 0.000 1.013 94 T CB 0.524 69.334 68.868 -0.098 0.000 0.912 94 T HN 0.466 nan 8.240 nan 0.000 0.484 95 H N 0.976 120.200 119.070 0.256 0.000 2.750 95 H HA 0.412 4.967 4.556 -0.001 0.000 0.263 95 H C 0.217 175.715 175.328 0.282 0.000 0.964 95 H CA -0.217 56.056 56.048 0.374 0.000 1.205 95 H CB 0.843 30.801 29.762 0.326 0.000 1.454 95 H HN 0.263 nan 8.280 nan 0.000 0.503 96 V N 1.476 121.570 119.914 0.301 0.000 2.808 96 V HA 0.322 4.442 4.120 -0.001 0.000 0.308 96 V C -0.987 175.077 176.094 -0.050 0.000 1.099 96 V CA -0.910 61.382 62.300 -0.013 0.000 0.920 96 V CB 2.787 34.585 31.823 -0.042 0.000 1.014 96 V HN -0.125 nan 8.190 nan 0.000 0.425 97 V N 4.320 124.066 119.914 -0.279 0.000 2.638 97 V HA 0.574 4.693 4.120 -0.001 0.000 0.306 97 V C -1.220 174.599 176.094 -0.458 0.000 1.052 97 V CA -0.525 61.665 62.300 -0.182 0.000 0.885 97 V CB 1.998 33.846 31.823 0.042 0.000 0.999 97 V HN 0.702 nan 8.190 nan 0.000 0.424 98 F N 2.747 122.618 119.950 -0.132 0.000 2.361 98 F HA 0.481 5.007 4.527 -0.001 0.000 0.364 98 F C 0.423 175.884 175.800 -0.565 0.000 1.117 98 F CA -0.518 57.287 58.000 -0.325 0.000 1.071 98 F CB 1.059 39.829 39.000 -0.383 0.000 1.188 98 F HN 0.350 nan 8.300 nan 0.000 0.464 99 C N 4.499 123.623 119.300 -0.293 0.000 2.347 99 C HA 0.547 5.006 4.460 -0.001 0.000 0.353 99 C C 0.054 174.878 174.990 -0.277 0.000 1.273 99 C CA -0.959 57.904 59.018 -0.259 0.000 1.861 99 C CB -0.938 26.749 27.740 -0.089 0.000 2.420 99 C HN 0.527 nan 8.230 nan 0.000 0.542 100 F N 1.149 121.149 119.950 0.084 0.000 2.403 100 F HA 0.377 4.904 4.527 -0.001 0.000 0.326 100 F C 1.951 177.778 175.800 0.045 0.000 1.081 100 F CA -0.783 57.254 58.000 0.061 0.000 1.041 100 F CB 0.652 39.685 39.000 0.056 0.000 1.234 100 F HN 0.672 nan 8.300 nan 0.000 0.503 101 T N -3.285 111.420 114.554 0.251 0.000 3.025 101 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 101 T C 0.845 175.614 174.700 0.115 0.000 1.126 101 T CA 1.249 63.432 62.100 0.138 0.000 1.105 101 T CB -0.548 68.380 68.868 0.099 0.000 0.884 101 T HN 0.609 nan 8.240 nan 0.000 0.522 102 D N 0.436 120.919 120.400 0.139 0.000 2.340 102 D HA 0.249 4.888 4.640 -0.001 0.000 0.217 102 D C 1.593 177.956 176.300 0.105 0.000 1.081 102 D CA 0.362 54.419 54.000 0.096 0.000 0.842 102 D CB -0.598 40.240 40.800 0.063 0.000 0.934 102 D HN 0.538 nan 8.370 nan 0.000 0.511 103 G N 0.104 108.981 108.800 0.128 0.000 2.176 103 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.253 103 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.253 103 G C 0.417 175.395 174.900 0.130 0.000 0.979 103 G CA 0.471 45.635 45.100 0.107 0.000 0.641 103 G HN 0.841 nan 8.290 nan 0.000 0.530 104 S N -0.139 115.680 115.700 0.198 0.000 2.730 104 S HA 0.827 5.297 4.470 -0.001 0.000 0.284 104 S C -0.291 174.490 174.600 0.303 0.000 1.153 104 S CA 0.316 58.656 58.200 0.233 0.000 0.995 104 S CB 2.111 65.457 63.200 0.244 0.000 1.058 104 S HN 1.220 nan 8.310 nan 0.000 0.552 105 E N -0.362 119.995 120.200 0.262 0.000 2.392 105 E HA 0.566 4.915 4.350 -0.001 0.000 0.279 105 E C -1.827 174.901 176.600 0.212 0.000 0.964 105 E CA -1.096 55.370 56.400 0.109 0.000 0.777 105 E CB 1.153 30.871 29.700 0.031 0.000 1.249 105 E HN 0.448 nan 8.360 nan 0.000 0.449 106 L N 1.715 123.029 121.223 0.152 0.000 2.265 106 L HA 0.471 4.811 4.340 -0.001 0.000 0.289 106 L C -0.945 176.154 176.870 0.381 0.000 1.033 106 L CA -0.205 54.838 54.840 0.338 0.000 0.814 106 L CB 0.744 43.016 42.059 0.355 0.000 1.203 106 L HN 0.541 nan 8.230 nan 0.000 0.423 107 R N 4.550 125.264 120.500 0.357 0.000 2.460 107 R HA 0.370 4.709 4.340 -0.001 0.000 0.303 107 R C -1.563 174.927 176.300 0.317 0.000 0.968 107 R CA -0.670 55.604 56.100 0.290 0.000 0.889 107 R CB 1.687 32.084 30.300 0.163 0.000 1.123 107 R HN 0.627 nan 8.270 nan 0.000 0.455 108 Y N 2.624 122.985 120.300 0.102 0.000 2.328 108 Y HA 0.399 4.949 4.550 -0.001 0.000 0.337 108 Y C -0.611 175.232 175.900 -0.095 0.000 0.966 108 Y CA -0.715 57.312 58.100 -0.122 0.000 1.136 108 Y CB 1.053 39.443 38.460 -0.117 0.000 1.170 108 Y HN 0.414 nan 8.280 nan 0.000 0.470 109 R N 3.968 124.041 120.500 -0.711 0.000 2.589 109 R HA 0.386 4.725 4.340 -0.001 0.000 0.293 109 R C -1.680 174.158 176.300 -0.769 0.000 0.963 109 R CA -0.956 54.794 56.100 -0.583 0.000 0.905 109 R CB 1.522 31.628 30.300 -0.324 0.000 1.144 109 R HN 0.621 nan 8.270 nan 0.000 0.459 110 D N 2.284 122.401 120.400 -0.472 0.000 2.312 110 D HA 0.043 4.682 4.640 -0.001 0.000 0.229 110 D C 0.624 176.838 176.300 -0.144 0.000 1.337 110 D CA -0.231 53.602 54.000 -0.279 0.000 0.964 110 D CB 1.457 42.194 40.800 -0.104 0.000 1.456 110 D HN 0.208 nan 8.370 nan 0.000 0.547 111 V N 4.028 123.754 119.914 -0.314 0.000 2.282 111 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 111 V C 2.273 178.124 176.094 -0.405 0.000 1.057 111 V CA 1.778 63.762 62.300 -0.525 0.000 1.032 111 V CB -0.270 31.187 31.823 -0.610 0.000 0.645 111 V HN 0.497 nan 8.190 nan 0.000 0.447 112 R N -0.476 119.762 120.500 -0.436 0.000 2.275 112 R HA 0.089 4.428 4.340 -0.001 0.000 0.199 112 R C 0.850 176.852 176.300 -0.497 0.000 0.989 112 R CA 0.092 55.813 56.100 -0.631 0.000 1.016 112 R CB -0.060 29.556 30.300 -1.140 0.000 0.918 112 R HN 0.457 nan 8.270 nan 0.000 0.473 113 K N -1.016 119.244 120.400 -0.232 0.000 3.230 113 K HA -0.202 4.118 4.320 -0.001 0.000 0.285 113 K C 0.289 177.063 176.600 0.290 0.000 1.196 113 K CA 0.696 56.954 56.287 -0.048 0.000 0.838 113 K CB -1.817 30.469 32.500 -0.355 0.000 1.262 113 K HN 0.291 nan 8.250 nan 0.000 0.492 114 F N 0.581 120.572 119.950 0.068 0.000 2.569 114 F HA 0.000 4.526 4.527 -0.001 0.000 0.295 114 F C 2.045 177.909 175.800 0.107 0.000 1.115 114 F CA -0.203 57.841 58.000 0.073 0.000 1.450 114 F CB 0.213 39.235 39.000 0.037 0.000 1.107 114 F HN 0.234 nan 8.300 nan 0.000 0.563 115 G N 1.023 110.048 108.800 0.374 0.000 2.647 115 G HA2 0.254 4.213 3.960 -0.001 0.000 0.234 115 G HA3 0.254 4.213 3.960 -0.001 0.000 0.234 115 G C -0.205 174.823 174.900 0.214 0.000 1.252 115 G CA 0.052 45.347 45.100 0.325 0.000 0.846 115 G HN 0.171 nan 8.290 nan 0.000 0.589 116 T N -1.763 112.904 114.554 0.189 0.000 2.906 116 T HA 0.729 5.078 4.350 -0.001 0.000 0.295 116 T C -0.392 174.423 174.700 0.191 0.000 1.061 116 T CA -0.936 61.263 62.100 0.166 0.000 1.000 116 T CB 1.916 70.942 68.868 0.262 0.000 1.103 116 T HN 0.433 nan 8.240 nan 0.000 0.486 117 M N 2.085 121.738 119.600 0.088 0.000 2.267 117 M HA 0.425 4.904 4.480 -0.001 0.000 0.289 117 M C -1.647 174.708 176.300 0.092 0.000 1.043 117 M CA -0.540 54.862 55.300 0.171 0.000 0.928 117 M CB 2.264 34.925 32.600 0.102 0.000 1.613 117 M HN 0.810 nan 8.290 nan 0.000 0.450 118 H N 0.780 119.976 119.070 0.210 0.000 2.600 118 H HA 0.695 5.250 4.556 -0.001 0.000 0.357 118 H C -1.203 174.136 175.328 0.019 0.000 1.106 118 H CA -0.600 55.493 56.048 0.074 0.000 1.193 118 H CB 2.116 31.870 29.762 -0.014 0.000 1.594 118 H HN 0.336 nan 8.280 nan 0.000 0.526 119 V N 4.271 124.196 119.914 0.017 0.000 2.444 119 V HA 0.388 4.507 4.120 -0.001 0.000 0.294 119 V C -1.122 174.884 176.094 -0.146 0.000 1.022 119 V CA -0.673 61.610 62.300 -0.028 0.000 0.850 119 V CB 0.471 32.257 31.823 -0.062 0.000 0.992 119 V HN 0.657 nan 8.190 nan 0.000 0.426 120 Y N 1.596 121.988 120.300 0.153 0.000 2.609 120 Y HA 0.763 5.313 4.550 -0.001 0.000 0.342 120 Y C 0.512 176.448 175.900 0.059 0.000 1.058 120 Y CA -0.958 57.205 58.100 0.106 0.000 1.055 120 Y CB 1.696 40.178 38.460 0.035 0.000 1.292 120 Y HN 0.696 nan 8.280 nan 0.000 0.476 121 A N 1.331 124.290 122.820 0.232 0.000 2.445 121 A HA 0.185 4.504 4.320 -0.001 0.000 0.242 121 A C 1.143 178.788 177.584 0.101 0.000 1.075 121 A CA -0.265 51.845 52.037 0.122 0.000 0.777 121 A CB 0.225 19.277 19.000 0.087 0.000 1.013 121 A HN 0.974 nan 8.150 nan 0.000 0.493 122 K N 1.230 121.670 120.400 0.066 0.000 2.077 122 K HA -0.256 4.064 4.320 -0.001 0.000 0.213 122 K C 2.121 178.733 176.600 0.020 0.000 1.051 122 K CA 2.284 58.598 56.287 0.045 0.000 0.929 122 K CB -0.175 32.342 32.500 0.027 0.000 0.715 122 K HN 0.917 nan 8.250 nan 0.000 0.451 123 E N 0.628 120.834 120.200 0.010 0.000 2.409 123 E HA -0.118 4.231 4.350 -0.001 0.000 0.198 123 E C 1.755 178.332 176.600 -0.039 0.000 1.024 123 E CA 1.525 57.918 56.400 -0.013 0.000 0.861 123 E CB -0.826 28.869 29.700 -0.009 0.000 0.788 123 E HN 0.674 nan 8.360 nan 0.000 0.521 124 E N -0.589 119.585 120.200 -0.044 0.000 2.431 124 E HA 0.577 4.926 4.350 -0.001 0.000 0.200 124 E C 2.339 178.797 176.600 -0.236 0.000 0.995 124 E CA 0.948 57.271 56.400 -0.128 0.000 0.915 124 E CB -0.416 29.213 29.700 -0.118 0.000 0.930 124 E HN 0.745 nan 8.360 nan 0.000 0.496 125 A N 1.908 124.655 122.820 -0.121 0.000 1.892 125 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 125 A C 1.859 179.339 177.584 -0.174 0.000 1.188 125 A CA 1.969 53.943 52.037 -0.105 0.000 0.631 125 A CB -0.391 18.633 19.000 0.039 0.000 0.822 125 A HN 0.406 nan 8.150 nan 0.000 0.447 126 D N -1.212 119.109 120.400 -0.132 0.000 2.347 126 D HA 0.093 4.732 4.640 -0.001 0.000 0.215 126 D C 1.973 178.184 176.300 -0.148 0.000 0.976 126 D CA 1.302 55.225 54.000 -0.129 0.000 0.884 126 D CB -0.125 40.623 40.800 -0.086 0.000 0.915 126 D HN 0.532 nan 8.370 nan 0.000 0.526 127 R N 0.342 120.734 120.500 -0.180 0.000 2.397 127 R HA 0.194 4.534 4.340 -0.001 0.000 0.241 127 R C 0.971 177.135 176.300 -0.227 0.000 0.914 127 R CA 0.030 56.029 56.100 -0.170 0.000 1.071 127 R CB -0.091 30.127 30.300 -0.137 0.000 1.116 127 R HN -0.066 nan 8.270 nan 0.000 0.524 128 R N 0.331 120.627 120.500 -0.340 0.000 2.919 128 R HA 0.505 4.845 4.340 -0.001 0.000 0.260 128 R C -2.799 173.312 176.300 -0.315 0.000 1.067 128 R CA -2.600 53.251 56.100 -0.414 0.000 1.003 128 R CB 1.969 31.742 30.300 -0.879 0.000 1.192 128 R HN 0.094 nan 8.270 nan 0.000 0.488 129 P HA 0.159 nan 4.420 nan 0.000 0.274 129 P C -2.047 175.129 177.300 -0.207 0.000 1.231 129 P CA -1.098 61.910 63.100 -0.152 0.000 0.790 129 P CB 0.788 32.454 31.700 -0.057 0.000 0.951 130 P HA 0.133 nan 4.420 nan 0.000 0.255 130 P C 1.332 178.435 177.300 -0.329 0.000 1.248 130 P CA 0.434 63.384 63.100 -0.250 0.000 0.807 130 P CB 0.326 31.939 31.700 -0.145 0.000 1.150 131 L N -0.504 120.479 121.223 -0.400 0.000 2.240 131 L HA 0.009 4.348 4.340 -0.001 0.000 0.211 131 L C 2.719 179.473 176.870 -0.192 0.000 1.106 131 L CA 1.008 55.636 54.840 -0.354 0.000 0.793 131 L CB -1.158 40.705 42.059 -0.326 0.000 0.927 131 L HN -0.077 nan 8.230 nan 0.000 0.446 132 A N 0.548 123.266 122.820 -0.170 0.000 1.903 132 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 132 A C 2.126 179.666 177.584 -0.074 0.000 1.191 132 A CA 2.314 54.279 52.037 -0.119 0.000 0.638 132 A CB -0.568 18.359 19.000 -0.122 0.000 0.823 132 A HN 0.385 nan 8.150 nan 0.000 0.451 133 E N -0.787 119.379 120.200 -0.056 0.000 2.465 133 E HA 0.300 4.649 4.350 -0.001 0.000 0.191 133 E C 0.255 176.855 176.600 0.000 0.000 1.053 133 E CA -0.303 56.084 56.400 -0.021 0.000 0.869 133 E CB -0.363 29.333 29.700 -0.006 0.000 0.977 133 E HN 0.610 nan 8.360 nan 0.000 0.483 134 L N 0.776 121.995 121.223 -0.007 0.000 2.461 134 L HA 0.341 4.681 4.340 -0.001 0.000 0.272 134 L C 1.412 178.294 176.870 0.021 0.000 1.197 134 L CA -0.186 54.669 54.840 0.024 0.000 0.836 134 L CB 0.348 42.421 42.059 0.023 0.000 1.105 134 L HN 0.267 nan 8.230 nan 0.000 0.477 135 G N 2.342 111.161 108.800 0.032 0.000 2.588 135 G HA2 0.350 4.310 3.960 -0.001 0.000 0.278 135 G HA3 0.350 4.310 3.960 -0.001 0.000 0.278 135 G C -2.424 172.488 174.900 0.019 0.000 1.307 135 G CA -0.805 44.312 45.100 0.027 0.000 1.016 135 G HN 0.443 nan 8.290 nan 0.000 0.503 136 P HA 0.170 nan 4.420 nan 0.000 0.274 136 P C -0.518 176.779 177.300 -0.005 0.000 1.237 136 P CA -0.348 62.777 63.100 0.042 0.000 0.793 136 P CB 0.994 32.765 31.700 0.118 0.000 0.977 137 E N 2.544 122.755 120.200 0.018 0.000 2.324 137 E HA 0.051 4.400 4.350 -0.001 0.000 0.271 137 E C -1.295 175.316 176.600 0.017 0.000 1.028 137 E CA -1.579 54.820 56.400 -0.002 0.000 0.890 137 E CB 0.324 30.029 29.700 0.009 0.000 1.004 137 E HN 0.368 nan 8.360 nan 0.000 0.431 138 P HA -0.119 nan 4.420 nan 0.000 0.220 138 P C 0.871 178.289 177.300 0.197 0.000 1.148 138 P CA 0.978 64.089 63.100 0.019 0.000 0.803 138 P CB 0.353 32.078 31.700 0.041 0.000 0.782 139 L N -0.093 121.179 121.223 0.082 0.000 2.737 139 L HA 0.158 4.497 4.340 -0.001 0.000 0.236 139 L C 1.011 177.929 176.870 0.080 0.000 1.219 139 L CA -0.210 54.671 54.840 0.069 0.000 1.021 139 L CB -0.397 41.661 42.059 -0.001 0.000 1.291 139 L HN 0.041 nan 8.230 nan 0.000 0.470 140 S N -2.887 112.888 115.700 0.125 0.000 2.599 140 S HA 0.528 4.998 4.470 -0.001 0.000 0.294 140 S C -2.176 172.508 174.600 0.139 0.000 1.094 140 S CA -1.306 56.956 58.200 0.104 0.000 0.931 140 S CB 2.036 65.283 63.200 0.080 0.000 1.093 140 S HN -0.200 nan 8.310 nan 0.000 0.488 141 P HA 0.027 nan 4.420 nan 0.000 0.221 141 P C 1.372 178.726 177.300 0.090 0.000 1.145 141 P CA 1.438 64.587 63.100 0.081 0.000 0.795 141 P CB -0.153 31.575 31.700 0.047 0.000 0.775 142 A N -1.354 121.533 122.820 0.111 0.000 2.070 142 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 142 A C 0.943 178.649 177.584 0.203 0.000 1.159 142 A CA 0.560 52.669 52.037 0.120 0.000 0.656 142 A CB -1.266 17.796 19.000 0.104 0.000 0.800 142 A HN 0.272 nan 8.150 nan 0.000 0.453 143 F N 1.410 121.407 119.950 0.078 0.000 2.391 143 F HA 0.483 5.010 4.527 -0.000 0.000 0.359 143 F C 0.315 176.212 175.800 0.162 0.000 1.122 143 F CA -0.154 57.920 58.000 0.123 0.000 1.120 143 F CB 0.914 40.015 39.000 0.168 0.000 1.142 143 F HN 0.169 nan 8.300 nan 0.000 0.483 144 S N 4.764 120.197 115.700 -0.445 0.000 2.685 144 S HA 0.536 5.005 4.470 -0.001 0.000 0.282 144 S C -2.566 171.465 174.600 -0.949 0.000 1.159 144 S CA -1.383 56.353 58.200 -0.773 0.000 0.833 144 S CB 1.959 64.940 63.200 -0.365 0.000 1.151 144 S HN 0.314 nan 8.310 nan 0.000 0.485 145 P HA -0.026 nan 4.420 nan 0.000 0.215 145 P C 1.657 178.778 177.300 -0.299 0.000 1.153 145 P CA 2.220 64.989 63.100 -0.551 0.000 0.853 145 P CB -0.253 31.210 31.700 -0.395 0.000 0.788 146 A N -0.281 122.389 122.820 -0.251 0.000 1.892 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 146 A C 2.519 180.042 177.584 -0.101 0.000 1.188 146 A CA 2.664 54.616 52.037 -0.141 0.000 0.631 146 A CB -2.007 16.925 19.000 -0.115 0.000 0.822 146 A HN 0.160 nan 8.150 nan 0.000 0.447 147 V N -0.779 119.069 119.914 -0.110 0.000 2.407 147 V HA -0.098 4.021 4.120 -0.001 0.000 0.248 147 V C 2.533 178.641 176.094 0.024 0.000 1.055 147 V CA 2.600 64.891 62.300 -0.015 0.000 1.049 147 V CB -0.636 31.220 31.823 0.054 0.000 0.662 147 V HN 0.418 nan 8.190 nan 0.000 0.455 148 L N 0.338 121.549 121.223 -0.021 0.000 2.056 148 L HA 0.088 4.427 4.340 -0.001 0.000 0.207 148 L C 2.720 179.596 176.870 0.010 0.000 1.078 148 L CA 2.192 57.059 54.840 0.045 0.000 0.749 148 L CB -0.753 41.314 42.059 0.013 0.000 0.901 148 L HN 0.367 nan 8.230 nan 0.000 0.433 149 A N -0.500 122.302 122.820 -0.031 0.000 1.898 149 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 149 A C 2.344 179.921 177.584 -0.011 0.000 1.181 149 A CA 1.965 53.987 52.037 -0.025 0.000 0.620 149 A CB -1.134 17.840 19.000 -0.044 0.000 0.819 149 A HN 0.503 nan 8.150 nan 0.000 0.442 150 E N 0.103 120.297 120.200 -0.010 0.000 2.097 150 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 150 E C 2.137 178.742 176.600 0.009 0.000 1.000 150 E CA 1.810 58.209 56.400 -0.001 0.000 0.804 150 E CB -0.606 29.095 29.700 0.002 0.000 0.740 150 E HN 0.534 nan 8.360 nan 0.000 0.454 151 R N -0.635 119.877 120.500 0.020 0.000 2.100 151 R HA 0.285 4.625 4.340 -0.001 0.000 0.220 151 R C 2.717 179.027 176.300 0.018 0.000 1.091 151 R CA 1.164 57.278 56.100 0.024 0.000 0.986 151 R CB -0.813 29.510 30.300 0.039 0.000 0.888 151 R HN 0.490 nan 8.270 nan 0.000 0.444 152 A N 1.641 124.471 122.820 0.016 0.000 1.851 152 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 152 A C 1.808 179.394 177.584 0.004 0.000 1.195 152 A CA 1.849 53.892 52.037 0.010 0.000 0.622 152 A CB -0.957 18.047 19.000 0.007 0.000 0.831 152 A HN 0.211 nan 8.150 nan 0.000 0.444 153 V N -0.482 119.432 119.914 0.000 0.000 1.935 153 V HA 0.472 4.591 4.120 -0.001 0.000 0.262 153 V C 0.870 176.964 176.094 -0.000 0.000 1.726 153 V CA 1.584 63.882 62.300 -0.002 0.000 1.656 153 V CB -1.007 30.812 31.823 -0.007 0.000 1.532 153 V HN 0.393 nan 8.190 nan 0.000 0.509 154 K N 0.609 121.010 120.400 0.002 0.000 2.398 154 K HA 0.215 4.535 4.320 -0.001 0.000 0.176 154 K C 0.312 176.915 176.600 0.005 0.000 1.870 154 K CA 0.793 57.082 56.287 0.004 0.000 1.038 154 K CB -0.056 32.448 32.500 0.006 0.000 1.717 154 K HN 0.979 nan 8.250 nan 0.000 0.546 155 T N 0.027 114.584 114.554 0.005 0.000 2.896 155 T HA 0.392 4.741 4.350 -0.001 0.000 0.297 155 T C 0.116 174.819 174.700 0.004 0.000 1.108 155 T CA 0.261 62.365 62.100 0.006 0.000 1.004 155 T CB 2.061 70.934 68.868 0.009 0.000 1.159 155 T HN 0.188 nan 8.240 nan 0.000 0.499 156 K N 1.855 122.258 120.400 0.004 0.000 2.358 156 K HA 0.293 4.612 4.320 -0.001 0.000 0.197 156 K C 0.816 177.417 176.600 0.002 0.000 1.025 156 K CA -0.312 55.976 56.287 0.002 0.000 1.104 156 K CB -0.657 31.843 32.500 0.001 0.000 0.855 156 K HN 0.835 nan 8.250 nan 0.000 0.531 157 R N 1.347 121.850 120.500 0.005 0.000 2.738 157 R HA 0.233 4.572 4.340 -0.001 0.000 0.268 157 R C 0.279 176.581 176.300 0.004 0.000 1.062 157 R CA 0.220 56.324 56.100 0.006 0.000 1.158 157 R CB 0.007 30.313 30.300 0.010 0.000 1.046 157 R HN 0.274 nan 8.270 nan 0.000 0.493 158 S N 0.580 116.282 115.700 0.003 0.000 2.559 158 S HA -0.092 4.377 4.470 -0.001 0.000 0.282 158 S C 1.138 175.742 174.600 0.006 0.000 1.336 158 S CA -0.309 57.891 58.200 0.000 0.000 1.037 158 S CB 1.365 64.564 63.200 -0.001 0.000 0.853 158 S HN 0.607 nan 8.310 nan 0.000 0.523 159 V N 2.634 122.550 119.914 0.004 0.000 2.626 159 V HA -0.125 3.995 4.120 -0.001 0.000 0.252 159 V C 2.498 178.602 176.094 0.016 0.000 1.067 159 V CA 2.357 64.662 62.300 0.009 0.000 1.081 159 V CB -0.926 30.901 31.823 0.007 0.000 0.686 159 V HN 1.064 nan 8.190 nan 0.000 0.468 160 K N 0.070 120.484 120.400 0.023 0.000 2.057 160 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 160 K C 2.108 178.732 176.600 0.041 0.000 1.050 160 K CA 1.494 57.806 56.287 0.041 0.000 0.935 160 K CB -0.440 32.092 32.500 0.053 0.000 0.715 160 K HN 0.519 nan 8.250 nan 0.000 0.439 161 A N 1.163 124.002 122.820 0.032 0.000 1.972 161 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 161 A C 2.036 179.638 177.584 0.030 0.000 1.169 161 A CA 1.274 53.331 52.037 0.033 0.000 0.635 161 A CB -0.549 18.466 19.000 0.025 0.000 0.810 161 A HN 0.409 nan 8.150 nan 0.000 0.446 162 L N -0.984 120.253 121.223 0.023 0.000 2.056 162 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 162 L C 2.023 178.901 176.870 0.013 0.000 1.078 162 L CA 1.568 56.420 54.840 0.020 0.000 0.749 162 L CB -0.388 41.681 42.059 0.017 0.000 0.901 162 L HN 0.243 nan 8.230 nan 0.000 0.433 163 L N -0.768 120.455 121.223 -0.000 0.000 2.201 163 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 163 L C 2.164 179.041 176.870 0.013 0.000 1.105 163 L CA 1.430 56.244 54.840 -0.042 0.000 0.775 163 L CB -0.761 41.253 42.059 -0.075 0.000 0.913 163 L HN 0.258 nan 8.230 nan 0.000 0.440 164 L N -1.176 120.079 121.223 0.053 0.000 2.554 164 L HA 0.002 4.342 4.340 -0.001 0.000 0.226 164 L C 0.520 177.437 176.870 0.078 0.000 1.137 164 L CA -0.010 54.882 54.840 0.087 0.000 0.863 164 L CB -0.189 41.921 42.059 0.084 0.000 0.985 164 L HN 0.123 nan 8.230 nan 0.000 0.451 165 D N 0.714 121.148 120.400 0.057 0.000 2.344 165 D HA -0.023 4.616 4.640 -0.001 0.000 0.253 165 D C 0.997 177.334 176.300 0.062 0.000 1.255 165 D CA 0.002 54.035 54.000 0.055 0.000 0.894 165 D CB 1.048 41.872 40.800 0.041 0.000 1.067 165 D HN 0.068 nan 8.370 nan 0.000 0.492 166 Q N 1.810 121.660 119.800 0.083 0.000 2.439 166 Q HA -0.107 4.233 4.340 -0.001 0.000 0.211 166 Q C 1.764 177.807 176.000 0.073 0.000 0.978 166 Q CA 1.012 56.872 55.803 0.096 0.000 0.897 166 Q CB -0.418 28.406 28.738 0.144 0.000 0.956 166 Q HN 0.652 nan 8.270 nan 0.000 0.483 167 T N -3.571 111.018 114.554 0.058 0.000 3.043 167 T HA 0.044 4.393 4.350 -0.001 0.000 0.263 167 T C 1.934 176.658 174.700 0.040 0.000 1.094 167 T CA 0.577 62.703 62.100 0.045 0.000 1.127 167 T CB -0.153 68.738 68.868 0.039 0.000 0.905 167 T HN -0.000 nan 8.240 nan 0.000 0.490 168 V N 0.647 120.584 119.914 0.038 0.000 2.302 168 V HA 0.250 4.370 4.120 -0.001 0.000 0.243 168 V C 1.194 177.305 176.094 0.027 0.000 1.036 168 V CA 0.925 63.251 62.300 0.044 0.000 1.020 168 V CB 0.048 31.894 31.823 0.039 0.000 0.657 168 V HN 0.505 nan 8.190 nan 0.000 0.453 169 V N -1.175 118.719 119.914 -0.033 0.000 2.969 169 V HA 0.819 4.939 4.120 -0.001 0.000 0.304 169 V C -1.303 174.766 176.094 -0.041 0.000 1.192 169 V CA -0.296 61.911 62.300 -0.154 0.000 0.962 169 V CB 1.892 33.415 31.823 -0.500 0.000 1.045 169 V HN 0.328 nan 8.190 nan 0.000 0.428 170 A N 3.639 126.443 122.820 -0.027 0.000 2.276 170 A HA 0.833 5.153 4.320 -0.001 0.000 0.316 170 A C 1.007 178.622 177.584 0.051 0.000 1.229 170 A CA 0.406 52.471 52.037 0.047 0.000 0.851 170 A CB 0.935 19.965 19.000 0.051 0.000 1.165 170 A HN 2.513 nan 8.150 nan 0.000 0.513 171 G N 1.029 109.873 108.800 0.073 0.000 2.480 171 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.193 171 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.193 171 G C -0.122 174.720 174.900 -0.095 0.000 1.004 171 G CA -0.389 44.682 45.100 -0.049 0.000 0.696 171 G HN 0.553 nan 8.290 nan 0.000 0.478 172 F N 2.004 121.942 119.950 -0.019 0.000 2.396 172 F HA 0.649 5.176 4.527 -0.001 0.000 0.343 172 F C 1.159 176.998 175.800 0.064 0.000 1.104 172 F CA 0.541 58.565 58.000 0.040 0.000 1.161 172 F CB 1.668 40.688 39.000 0.035 0.000 1.146 172 F HN 0.262 nan 8.300 nan 0.000 0.522 173 G N 1.487 110.426 108.800 0.232 0.000 3.209 173 G HA2 0.131 4.090 3.960 -0.001 0.000 0.236 173 G HA3 0.131 4.090 3.960 -0.001 0.000 0.236 173 G C 0.384 175.351 174.900 0.111 0.000 1.329 173 G CA -0.589 44.594 45.100 0.139 0.000 1.015 173 G HN 0.474 nan 8.290 nan 0.000 0.571 174 N N -0.883 117.845 118.700 0.046 0.000 2.104 174 N HA -0.085 4.654 4.740 -0.001 0.000 0.190 174 N C 2.225 177.698 175.510 -0.061 0.000 1.024 174 N CA 1.259 54.342 53.050 0.055 0.000 0.853 174 N CB -0.183 38.367 38.487 0.105 0.000 1.008 174 N HN 0.475 nan 8.380 nan 0.000 0.424 175 I N -0.980 119.350 120.570 -0.399 0.000 2.133 175 I HA -0.277 3.892 4.170 -0.001 0.000 0.238 175 I C 1.346 177.231 176.117 -0.386 0.000 1.074 175 I CA 1.126 62.001 61.300 -0.709 0.000 1.342 175 I CB -0.419 36.877 38.000 -1.173 0.000 1.053 175 I HN 0.181 nan 8.210 nan 0.000 0.404 176 Y N -0.202 120.098 120.300 -0.001 0.000 2.509 176 Y HA -0.104 4.445 4.550 -0.001 0.000 0.293 176 Y C 2.418 178.504 175.900 0.309 0.000 1.133 176 Y CA 0.300 58.473 58.100 0.121 0.000 1.283 176 Y CB -0.333 38.100 38.460 -0.045 0.000 1.001 176 Y HN -0.059 nan 8.280 nan 0.000 0.555 177 V N -0.215 119.915 119.914 0.361 0.000 2.346 177 V HA -0.223 3.896 4.120 -0.001 0.000 0.244 177 V C 1.605 177.849 176.094 0.251 0.000 1.037 177 V CA 1.881 64.359 62.300 0.296 0.000 1.029 177 V CB -0.365 31.585 31.823 0.212 0.000 0.663 177 V HN 0.294 nan 8.190 nan 0.000 0.454 178 D N -0.248 120.299 120.400 0.245 0.000 2.117 178 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 178 D C 2.300 178.791 176.300 0.320 0.000 0.987 178 D CA 0.942 55.114 54.000 0.287 0.000 0.829 178 D CB -0.108 40.901 40.800 0.349 0.000 0.961 178 D HN 0.371 nan 8.370 nan 0.000 0.460 179 E N 0.210 120.597 120.200 0.312 0.000 2.106 179 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 179 E C 2.190 179.043 176.600 0.422 0.000 0.984 179 E CA 0.488 57.125 56.400 0.395 0.000 0.806 179 E CB -0.197 29.752 29.700 0.416 0.000 0.750 179 E HN 0.126 nan 8.360 nan 0.000 0.458 180 S N 1.105 117.026 115.700 0.368 0.000 2.368 180 S HA -0.049 4.420 4.470 -0.001 0.000 0.224 180 S C 2.157 176.887 174.600 0.216 0.000 1.029 180 S CA 0.631 59.009 58.200 0.297 0.000 0.988 180 S CB -0.168 63.199 63.200 0.279 0.000 0.838 180 S HN 0.171 nan 8.310 nan 0.000 0.462 181 L N 0.020 121.371 121.223 0.213 0.000 2.093 181 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 181 L C 2.216 179.185 176.870 0.164 0.000 1.085 181 L CA 1.204 56.139 54.840 0.158 0.000 0.755 181 L CB -0.451 41.701 42.059 0.155 0.000 0.904 181 L HN 0.298 nan 8.230 nan 0.000 0.435 182 F N 0.992 121.015 119.950 0.121 0.000 2.113 182 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 182 F C 2.626 178.429 175.800 0.006 0.000 1.103 182 F CA 1.404 59.454 58.000 0.082 0.000 1.248 182 F CB -0.171 38.895 39.000 0.111 0.000 0.999 182 F HN -0.169 nan 8.300 nan 0.000 0.475 183 R N 0.066 120.579 120.500 0.022 0.000 2.152 183 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 183 R C 2.083 178.294 176.300 -0.149 0.000 1.117 183 R CA 0.986 57.016 56.100 -0.118 0.000 0.981 183 R CB -0.560 29.819 30.300 0.131 0.000 0.870 183 R HN 0.390 nan 8.270 nan 0.000 0.451 184 A N -0.042 122.731 122.820 -0.077 0.000 2.238 184 A HA 0.257 4.577 4.320 -0.001 0.000 0.210 184 A C 1.248 178.771 177.584 -0.101 0.000 1.179 184 A CA 0.529 52.530 52.037 -0.060 0.000 0.827 184 A CB 0.161 19.160 19.000 -0.001 0.000 0.856 184 A HN 0.365 nan 8.150 nan 0.000 0.488 185 G N -0.381 108.314 108.800 -0.174 0.000 2.225 185 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.264 185 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.264 185 G C -0.148 174.711 174.900 -0.068 0.000 1.060 185 G CA 0.499 45.502 45.100 -0.163 0.000 0.833 185 G HN 0.504 nan 8.290 nan 0.000 0.498 186 I N -0.030 120.523 120.570 -0.028 0.000 2.465 186 I HA 0.399 4.568 4.170 -0.001 0.000 0.291 186 I C 0.759 176.885 176.117 0.016 0.000 1.014 186 I CA -1.144 60.153 61.300 -0.004 0.000 1.093 186 I CB 1.747 39.748 38.000 0.001 0.000 1.267 186 I HN -0.047 nan 8.210 nan 0.000 0.431 187 L N 7.949 129.167 121.223 -0.009 0.000 2.453 187 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 187 L C -1.033 175.803 176.870 -0.057 0.000 1.182 187 L CA -1.075 53.732 54.840 -0.055 0.000 0.858 187 L CB 0.505 42.501 42.059 -0.105 0.000 1.120 187 L HN 0.443 nan 8.230 nan 0.000 0.474 188 P HA -0.114 nan 4.420 nan 0.000 0.222 188 P C 1.069 178.338 177.300 -0.051 0.000 1.147 188 P CA 1.115 64.198 63.100 -0.029 0.000 0.790 188 P CB 0.269 31.973 31.700 0.007 0.000 0.780 189 G N 0.227 108.963 108.800 -0.106 0.000 3.042 189 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.212 189 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.212 189 G C 0.767 175.635 174.900 -0.054 0.000 1.166 189 G CA -0.398 44.654 45.100 -0.080 0.000 0.767 189 G HN 0.365 nan 8.290 nan 0.000 0.546 190 R N 0.375 120.846 120.500 -0.048 0.000 2.490 190 R HA 0.387 4.726 4.340 -0.001 0.000 0.278 190 R C -2.946 173.343 176.300 -0.018 0.000 1.069 190 R CA -1.718 54.363 56.100 -0.032 0.000 1.080 190 R CB 0.088 30.371 30.300 -0.029 0.000 1.030 190 R HN -0.173 nan 8.270 nan 0.000 0.491 191 P HA -0.063 nan 4.420 nan 0.000 0.264 191 P C 0.121 177.418 177.300 -0.005 0.000 1.193 191 P CA 0.479 63.575 63.100 -0.007 0.000 0.763 191 P CB 0.951 32.647 31.700 -0.007 0.000 0.810 192 A N 4.646 127.466 122.820 -0.001 0.000 1.978 192 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 192 A C 1.996 179.580 177.584 -0.000 0.000 1.170 192 A CA 2.025 54.063 52.037 0.002 0.000 0.636 192 A CB -1.340 17.664 19.000 0.006 0.000 0.810 192 A HN 0.548 nan 8.150 nan 0.000 0.448 193 A N -0.005 122.814 122.820 -0.001 0.000 2.206 193 A HA 0.128 4.447 4.320 -0.001 0.000 0.211 193 A C 2.183 179.764 177.584 -0.005 0.000 1.158 193 A CA 1.504 53.540 52.037 -0.003 0.000 0.761 193 A CB -0.606 18.393 19.000 -0.002 0.000 0.801 193 A HN 0.919 nan 8.150 nan 0.000 0.473 194 S N -0.987 114.710 115.700 -0.006 0.000 2.528 194 S HA 0.233 4.703 4.470 -0.001 0.000 0.219 194 S C 0.318 174.913 174.600 -0.008 0.000 0.985 194 S CA -0.290 57.906 58.200 -0.007 0.000 0.914 194 S CB -0.481 62.714 63.200 -0.009 0.000 0.776 194 S HN 0.151 nan 8.310 nan 0.000 0.526 195 L N 3.855 125.073 121.223 -0.007 0.000 2.416 195 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 195 L C 0.941 177.805 176.870 -0.010 0.000 1.161 195 L CA 0.141 54.976 54.840 -0.008 0.000 0.845 195 L CB 0.571 42.627 42.059 -0.006 0.000 1.119 195 L HN 0.380 nan 8.230 nan 0.000 0.464 196 S N 1.222 116.915 115.700 -0.011 0.000 2.645 196 S HA 0.475 4.945 4.470 -0.001 0.000 0.266 196 S C 1.380 175.970 174.600 -0.016 0.000 1.258 196 S CA -0.117 58.075 58.200 -0.013 0.000 0.990 196 S CB 0.679 63.871 63.200 -0.013 0.000 0.967 196 S HN 0.764 nan 8.310 nan 0.000 0.556 197 S N 0.922 116.611 115.700 -0.019 0.000 2.399 197 S HA 0.018 4.487 4.470 -0.001 0.000 0.231 197 S C 2.047 176.633 174.600 -0.024 0.000 1.022 197 S CA 1.723 59.909 58.200 -0.025 0.000 0.983 197 S CB -1.327 61.857 63.200 -0.026 0.000 0.803 197 S HN 1.102 nan 8.310 nan 0.000 0.480 198 K N 1.033 121.421 120.400 -0.019 0.000 2.097 198 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 198 K C 1.848 178.440 176.600 -0.013 0.000 1.050 198 K CA 1.500 57.777 56.287 -0.016 0.000 0.938 198 K CB -0.881 31.610 32.500 -0.015 0.000 0.718 198 K HN 0.736 nan 8.250 nan 0.000 0.442 199 E N -0.140 120.052 120.200 -0.013 0.000 2.106 199 E HA -0.030 4.320 4.350 -0.001 0.000 0.192 199 E C 2.038 178.636 176.600 -0.004 0.000 0.984 199 E CA 1.091 57.485 56.400 -0.010 0.000 0.806 199 E CB -0.237 29.457 29.700 -0.011 0.000 0.750 199 E HN 0.592 nan 8.360 nan 0.000 0.458 200 I N 1.071 121.636 120.570 -0.009 0.000 2.252 200 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 200 I C 2.884 179.001 176.117 -0.001 0.000 1.102 200 I CA 1.509 62.803 61.300 -0.009 0.000 1.385 200 I CB -0.562 37.421 38.000 -0.027 0.000 1.064 200 I HN 0.170 nan 8.210 nan 0.000 0.414 201 E N 1.292 121.485 120.200 -0.013 0.000 2.110 201 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 201 E C 2.153 178.779 176.600 0.043 0.000 0.988 201 E CA 1.622 58.022 56.400 -0.001 0.000 0.804 201 E CB -0.630 29.059 29.700 -0.019 0.000 0.745 201 E HN 0.363 nan 8.360 nan 0.000 0.458 202 R N -0.209 120.304 120.500 0.023 0.000 2.075 202 R HA 0.020 4.360 4.340 -0.001 0.000 0.232 202 R C 2.234 178.554 176.300 0.033 0.000 1.126 202 R CA 1.517 57.630 56.100 0.022 0.000 0.963 202 R CB -0.812 29.488 30.300 0.001 0.000 0.858 202 R HN 0.432 nan 8.270 nan 0.000 0.435 203 L N 0.146 121.391 121.223 0.037 0.000 2.017 203 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 203 L C 2.177 179.085 176.870 0.064 0.000 1.073 203 L CA 2.489 57.356 54.840 0.045 0.000 0.745 203 L CB -1.012 41.069 42.059 0.037 0.000 0.894 203 L HN 0.474 nan 8.230 nan 0.000 0.432 204 H N -0.692 118.362 119.070 -0.027 0.000 2.319 204 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 204 H C 2.273 177.608 175.328 0.011 0.000 1.092 204 H CA 2.167 58.178 56.048 -0.063 0.000 1.302 204 H CB -0.156 29.476 29.762 -0.217 0.000 1.373 204 H HN 0.396 nan 8.280 nan 0.000 0.497 205 E N 0.210 120.398 120.200 -0.020 0.000 2.085 205 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 205 E C 2.086 178.674 176.600 -0.019 0.000 0.994 205 E CA 1.546 57.923 56.400 -0.037 0.000 0.801 205 E CB -0.252 29.471 29.700 0.038 0.000 0.743 205 E HN 0.679 nan 8.360 nan 0.000 0.453 206 E N -0.433 119.783 120.200 0.027 0.000 2.152 206 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 206 E C 2.239 178.914 176.600 0.126 0.000 0.983 206 E CA 1.119 57.566 56.400 0.079 0.000 0.818 206 E CB -0.408 29.344 29.700 0.086 0.000 0.758 206 E HN 0.515 nan 8.360 nan 0.000 0.467 207 M N 0.123 119.792 119.600 0.115 0.000 2.086 207 M HA -0.149 4.331 4.480 -0.001 0.000 0.261 207 M C 2.360 178.828 176.300 0.280 0.000 1.067 207 M CA 1.168 56.613 55.300 0.243 0.000 1.116 207 M CB -0.242 32.433 32.600 0.125 0.000 1.348 207 M HN -0.059 nan 8.290 nan 0.000 0.407 208 V N 0.243 120.221 119.914 0.106 0.000 2.343 208 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 208 V C 2.575 178.693 176.094 0.039 0.000 1.051 208 V CA 1.977 64.314 62.300 0.061 0.000 1.036 208 V CB -1.260 30.520 31.823 -0.071 0.000 0.654 208 V HN 0.520 nan 8.190 nan 0.000 0.451 209 A N -0.280 122.568 122.820 0.047 0.000 1.898 209 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 209 A C 2.407 180.033 177.584 0.070 0.000 1.181 209 A CA 2.365 54.436 52.037 0.057 0.000 0.620 209 A CB -0.919 18.127 19.000 0.077 0.000 0.819 209 A HN 0.490 nan 8.150 nan 0.000 0.442 210 T N 0.012 114.635 114.554 0.115 0.000 2.674 210 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 210 T C 1.818 176.424 174.700 -0.157 0.000 1.039 210 T CA 1.605 63.778 62.100 0.122 0.000 1.150 210 T CB -0.320 68.706 68.868 0.264 0.000 0.864 210 T HN 0.282 nan 8.240 nan 0.000 0.427 211 I N 1.409 121.855 120.570 -0.207 0.000 2.286 211 I HA -0.013 4.156 4.170 -0.001 0.000 0.248 211 I C 2.515 178.410 176.117 -0.370 0.000 1.115 211 I CA 1.003 62.011 61.300 -0.487 0.000 1.392 211 I CB -0.834 36.870 38.000 -0.493 0.000 1.065 211 I HN 0.291 nan 8.210 nan 0.000 0.418 212 G N -0.565 108.122 108.800 -0.188 0.000 2.421 212 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 212 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 212 G C 1.553 176.378 174.900 -0.125 0.000 1.171 212 G CA 0.727 45.748 45.100 -0.130 0.000 0.775 212 G HN 0.460 nan 8.290 nan 0.000 0.543 213 E N 0.612 120.758 120.200 -0.089 0.000 2.106 213 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 213 E C 2.911 179.455 176.600 -0.093 0.000 0.984 213 E CA 0.688 57.085 56.400 -0.005 0.000 0.806 213 E CB -0.180 29.619 29.700 0.166 0.000 0.750 213 E HN 0.406 nan 8.360 nan 0.000 0.458 214 A N 1.087 123.620 122.820 -0.478 0.000 1.902 214 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 214 A C 2.523 179.904 177.584 -0.338 0.000 1.181 214 A CA 1.185 52.763 52.037 -0.766 0.000 0.623 214 A CB -0.718 17.536 19.000 -1.243 0.000 0.818 214 A HN 0.117 nan 8.150 nan 0.000 0.443 215 V N -0.556 119.176 119.914 -0.302 0.000 2.287 215 V HA -0.368 3.751 4.120 -0.001 0.000 0.248 215 V C 3.315 179.354 176.094 -0.091 0.000 1.053 215 V CA 2.916 65.103 62.300 -0.189 0.000 1.027 215 V CB -1.200 30.517 31.823 -0.177 0.000 0.646 215 V HN 0.719 nan 8.190 nan 0.000 0.447 216 M N -0.478 119.085 119.600 -0.062 0.000 2.279 216 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 216 M C 2.223 178.543 176.300 0.033 0.000 1.062 216 M CA 2.421 57.716 55.300 -0.009 0.000 1.099 216 M CB -1.373 31.229 32.600 0.003 0.000 1.394 216 M HN 0.387 nan 8.290 nan 0.000 0.426 217 K N -0.323 120.120 120.400 0.071 0.000 2.404 217 K HA 0.450 4.769 4.320 -0.001 0.000 0.194 217 K C 1.525 178.191 176.600 0.111 0.000 1.023 217 K CA 0.460 56.835 56.287 0.145 0.000 1.094 217 K CB -0.834 31.860 32.500 0.324 0.000 0.841 217 K HN 1.744 nan 8.250 nan 0.000 0.523 218 G N 0.447 109.273 108.800 0.044 0.000 2.147 218 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.244 218 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.244 218 G C 0.601 175.520 174.900 0.032 0.000 1.005 218 G CA 0.168 45.285 45.100 0.028 0.000 0.713 218 G HN 1.149 nan 8.290 nan 0.000 0.515 219 G N -1.760 107.055 108.800 0.024 0.000 2.760 219 G HA2 0.261 4.220 3.960 -0.001 0.000 0.246 219 G HA3 0.261 4.220 3.960 -0.001 0.000 0.246 219 G C 0.149 175.141 174.900 0.153 0.000 1.359 219 G CA 0.192 45.321 45.100 0.048 0.000 0.861 219 G HN 1.600 nan 8.290 nan 0.000 0.541 236 Q N 0.457 120.206 119.800 -0.086 0.000 2.226 236 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 236 Q C 0.760 176.535 176.000 -0.374 0.000 0.975 236 Q CA 2.006 57.678 55.803 -0.220 0.000 0.866 236 Q CB -0.978 27.596 28.738 -0.273 0.000 0.915 236 Q HN 0.549 nan 8.270 nan 0.000 0.440 237 H N 0.147 119.009 119.070 -0.347 0.000 2.563 237 H HA 0.046 4.601 4.556 -0.001 0.000 0.272 237 H C 0.460 175.351 175.328 -0.728 0.000 1.005 237 H CA 0.849 56.597 56.048 -0.499 0.000 1.171 237 H CB 0.153 29.588 29.762 -0.545 0.000 1.351 237 H HN 0.477 nan 8.280 nan 0.000 0.602 238 H N -0.206 118.607 119.070 -0.429 0.000 2.581 238 H HA 0.233 4.789 4.556 -0.001 0.000 0.275 238 H C 0.375 175.265 175.328 -0.730 0.000 1.126 238 H CA -0.155 55.487 56.048 -0.678 0.000 1.097 238 H CB 0.828 29.987 29.762 -1.004 0.000 1.626 238 H HN 0.127 nan 8.280 nan 0.000 0.565 239 L N 0.690 121.673 121.223 -0.399 0.000 2.326 239 L HA 0.089 4.428 4.340 -0.001 0.000 0.278 239 L C 0.860 177.553 176.870 -0.295 0.000 1.092 239 L CA -0.356 54.350 54.840 -0.224 0.000 0.810 239 L CB 0.822 42.830 42.059 -0.086 0.000 1.153 239 L HN 0.086 nan 8.230 nan 0.000 0.439 240 Y N 1.722 121.944 120.300 -0.130 0.000 2.389 240 Y HA -0.039 4.510 4.550 -0.001 0.000 0.292 240 Y C 1.732 177.374 175.900 -0.431 0.000 1.117 240 Y CA 0.888 58.778 58.100 -0.350 0.000 1.195 240 Y CB 0.322 38.395 38.460 -0.644 0.000 1.076 240 Y HN 0.509 nan 8.280 nan 0.000 0.548 241 V N -5.148 114.690 119.914 -0.126 0.000 3.229 241 V HA 0.207 4.326 4.120 -0.001 0.000 0.239 241 V C 0.128 176.162 176.094 -0.100 0.000 1.390 241 V CA -0.377 61.862 62.300 -0.103 0.000 1.231 241 V CB -0.898 30.908 31.823 -0.028 0.000 1.025 241 V HN 0.021 nan 8.190 nan 0.000 0.461 242 Y N 3.942 124.108 120.300 -0.223 0.000 2.729 242 Y HA 0.436 4.986 4.550 -0.001 0.000 0.331 242 Y C 1.436 177.038 175.900 -0.496 0.000 1.208 242 Y CA 1.346 59.130 58.100 -0.526 0.000 1.521 242 Y CB 0.191 38.450 38.460 -0.335 0.000 1.233 242 Y HN 0.706 nan 8.280 nan 0.000 0.539 243 G N 5.195 113.173 108.800 -1.370 0.000 2.155 243 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.257 243 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.257 243 G C 0.913 175.642 174.900 -0.285 0.000 0.983 243 G CA 0.473 45.156 45.100 -0.695 0.000 0.676 243 G HN 0.704 nan 8.290 nan 0.000 0.528 244 R N 0.430 120.804 120.500 -0.210 0.000 2.507 244 R HA 0.121 4.460 4.340 -0.001 0.000 0.298 244 R C 1.052 177.312 176.300 -0.067 0.000 0.999 244 R CA 0.069 56.100 56.100 -0.115 0.000 1.082 244 R CB 0.243 30.475 30.300 -0.113 0.000 1.246 244 R HN 0.722 nan 8.270 nan 0.000 0.553 245 Q N 0.602 120.387 119.800 -0.025 0.000 2.283 245 Q HA 0.006 4.346 4.340 -0.001 0.000 0.301 245 Q C 0.657 176.627 176.000 -0.050 0.000 1.063 245 Q CA 1.411 57.194 55.803 -0.033 0.000 0.952 245 Q CB 0.687 29.412 28.738 -0.020 0.000 1.166 245 Q HN 0.373 nan 8.270 nan 0.000 0.381 246 G N 2.956 111.721 108.800 -0.059 0.000 2.241 246 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 246 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 246 G C -0.101 174.774 174.900 -0.042 0.000 0.998 246 G CA 0.130 45.202 45.100 -0.048 0.000 0.621 246 G HN 0.671 nan 8.290 nan 0.000 0.519 247 N N 2.128 120.800 118.700 -0.046 0.000 2.508 247 N HA 0.525 5.264 4.740 -0.001 0.000 0.285 247 N C -2.471 173.018 175.510 -0.035 0.000 1.144 247 N CA -1.413 51.613 53.050 -0.040 0.000 0.978 247 N CB 1.383 39.841 38.487 -0.049 0.000 1.180 247 N HN 0.206 nan 8.380 nan 0.000 0.484 248 P HA 0.017 nan 4.420 nan 0.000 0.271 248 P C 0.161 177.461 177.300 -0.000 0.000 1.216 248 P CA -0.341 62.755 63.100 -0.007 0.000 0.776 248 P CB 0.574 32.275 31.700 0.002 0.000 0.881 249 C N 4.667 123.978 119.300 0.019 0.000 2.642 249 C HA 0.045 4.504 4.460 -0.001 0.000 0.420 249 C C 2.066 177.106 174.990 0.083 0.000 1.349 249 C CA 0.048 59.093 59.018 0.046 0.000 1.821 249 C CB -1.127 26.677 27.740 0.106 0.000 2.637 249 C HN 0.580 nan 8.230 nan 0.000 0.605 250 K N 2.878 123.349 120.400 0.118 0.000 2.362 250 K HA -0.054 4.265 4.320 -0.001 0.000 0.200 250 K C 1.963 178.680 176.600 0.195 0.000 1.046 250 K CA 1.289 57.671 56.287 0.158 0.000 0.952 250 K CB 0.132 32.761 32.500 0.215 0.000 0.753 250 K HN 0.698 nan 8.250 nan 0.000 0.466 251 R N -0.613 120.021 120.500 0.224 0.000 2.167 251 R HA 0.052 4.391 4.340 -0.001 0.000 0.201 251 R C 2.202 178.575 176.300 0.121 0.000 1.024 251 R CA 1.070 57.280 56.100 0.183 0.000 1.053 251 R CB 0.335 30.759 30.300 0.207 0.000 0.987 251 R HN 0.328 nan 8.270 nan 0.000 0.493 252 C N -2.898 116.475 119.300 0.121 0.000 3.724 252 C HA 0.539 4.998 4.460 -0.001 0.000 0.327 252 C C 1.460 176.489 174.990 0.065 0.000 1.490 252 C CA 0.103 59.170 59.018 0.082 0.000 1.825 252 C CB 0.639 28.427 27.740 0.079 0.000 2.613 252 C HN 0.610 nan 8.230 nan 0.000 0.692 253 G N 1.347 110.186 108.800 0.066 0.000 2.205 253 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.261 253 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.261 253 G C 0.077 174.996 174.900 0.033 0.000 0.980 253 G CA 0.610 45.736 45.100 0.043 0.000 0.632 253 G HN 0.684 nan 8.290 nan 0.000 0.533 254 T N 3.309 117.888 114.554 0.042 0.000 2.901 254 T HA 0.455 4.804 4.350 -0.001 0.000 0.301 254 T C -2.076 172.630 174.700 0.009 0.000 1.012 254 T CA -0.303 61.814 62.100 0.029 0.000 1.135 254 T CB 1.394 70.288 68.868 0.043 0.000 0.936 254 T HN 0.099 nan 8.240 nan 0.000 0.539 255 P HA 0.109 nan 4.420 nan 0.000 0.267 255 P C -0.147 177.112 177.300 -0.068 0.000 1.205 255 P CA -0.395 62.685 63.100 -0.034 0.000 0.765 255 P CB 0.260 31.939 31.700 -0.035 0.000 0.828 256 I N 3.260 123.781 120.570 -0.083 0.000 2.634 256 I HA 0.103 4.272 4.170 -0.001 0.000 0.284 256 I C 1.116 177.114 176.117 -0.199 0.000 1.124 256 I CA 0.276 61.494 61.300 -0.136 0.000 1.417 256 I CB -0.267 37.672 38.000 -0.101 0.000 1.396 256 I HN 0.415 nan 8.210 nan 0.000 0.571 257 E N 4.637 124.601 120.200 -0.393 0.000 2.263 257 E HA 0.518 4.867 4.350 -0.001 0.000 0.264 257 E C -0.684 175.684 176.600 -0.386 0.000 0.923 257 E CA -1.015 55.137 56.400 -0.413 0.000 0.802 257 E CB 2.772 32.156 29.700 -0.528 0.000 1.228 257 E HN 0.339 nan 8.360 nan 0.000 0.417 258 K N 1.269 121.548 120.400 -0.203 0.000 2.443 258 K HA 0.392 4.712 4.320 -0.001 0.000 0.252 258 K C -1.040 175.533 176.600 -0.044 0.000 0.933 258 K CA -0.221 55.962 56.287 -0.174 0.000 0.792 258 K CB 1.635 33.985 32.500 -0.249 0.000 1.185 258 K HN 0.734 nan 8.250 nan 0.000 0.425 259 T N -1.612 112.955 114.554 0.022 0.000 2.591 259 T HA 0.522 4.871 4.350 -0.001 0.000 0.274 259 T C -0.932 173.771 174.700 0.004 0.000 0.945 259 T CA -0.684 61.444 62.100 0.047 0.000 1.087 259 T CB 1.163 70.106 68.868 0.125 0.000 1.416 259 T HN 0.157 nan 8.240 nan 0.000 0.514 260 V N 1.132 121.056 119.914 0.016 0.000 2.444 260 V HA 0.707 4.827 4.120 -0.001 0.000 0.294 260 V C -0.890 175.213 176.094 0.014 0.000 1.022 260 V CA -0.607 61.700 62.300 0.012 0.000 0.850 260 V CB 1.245 33.075 31.823 0.011 0.000 0.992 260 V HN 0.825 nan 8.190 nan 0.000 0.426 261 V N 3.272 123.199 119.914 0.021 0.000 2.638 261 V HA 0.754 4.873 4.120 -0.001 0.000 0.306 261 V C 0.571 176.684 176.094 0.031 0.000 1.052 261 V CA -0.092 62.218 62.300 0.017 0.000 0.885 261 V CB 1.566 33.394 31.823 0.009 0.000 0.999 261 V HN 1.328 nan 8.190 nan 0.000 0.424 262 A N 3.347 126.181 122.820 0.024 0.000 2.826 262 A HA 0.046 4.365 4.320 -0.001 0.000 0.274 262 A C 1.666 179.271 177.584 0.034 0.000 1.443 262 A CA 1.392 53.447 52.037 0.030 0.000 0.833 262 A CB -1.616 17.407 19.000 0.039 0.000 1.023 262 A HN 2.828 nan 8.150 nan 0.000 0.600 263 G N -2.514 106.304 108.800 0.030 0.000 2.160 263 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.251 263 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.251 263 G C 0.039 174.964 174.900 0.042 0.000 1.008 263 G CA 1.152 46.271 45.100 0.031 0.000 0.724 263 G HN 1.482 nan 8.290 nan 0.000 0.514 264 R N -1.139 119.390 120.500 0.050 0.000 2.764 264 R HA 0.575 4.915 4.340 -0.001 0.000 0.270 264 R C 0.518 176.855 176.300 0.062 0.000 1.014 264 R CA -0.595 55.545 56.100 0.067 0.000 0.904 264 R CB 0.945 31.300 30.300 0.091 0.000 1.236 264 R HN 0.490 nan 8.270 nan 0.000 0.466 265 G N 0.781 109.624 108.800 0.071 0.000 2.305 265 G HA2 0.212 4.171 3.960 -0.001 0.000 0.243 265 G HA3 0.212 4.171 3.960 -0.001 0.000 0.243 265 G C -0.575 174.333 174.900 0.012 0.000 1.288 265 G CA 0.439 45.544 45.100 0.009 0.000 0.901 265 G HN 0.347 nan 8.290 nan 0.000 0.516 266 T N 2.285 116.760 114.554 -0.131 0.000 2.879 266 T HA 0.451 4.800 4.350 -0.001 0.000 0.290 266 T C -0.908 173.715 174.700 -0.128 0.000 0.993 266 T CA -0.494 61.607 62.100 0.003 0.000 0.975 266 T CB 1.293 70.214 68.868 0.088 0.000 0.981 266 T HN 0.623 nan 8.240 nan 0.000 0.439 267 H N 2.128 121.329 119.070 0.218 0.000 2.469 267 H HA 0.690 5.245 4.556 -0.001 0.000 0.342 267 H C -0.637 174.861 175.328 0.283 0.000 1.115 267 H CA -0.713 55.428 56.048 0.155 0.000 1.204 267 H CB 1.037 30.820 29.762 0.035 0.000 1.492 267 H HN 0.797 nan 8.280 nan 0.000 0.499 268 Y N -1.270 119.127 120.300 0.162 0.000 2.677 268 Y HA 0.455 5.004 4.550 -0.001 0.000 0.334 268 Y C -1.455 174.540 175.900 0.158 0.000 1.196 268 Y CA -1.564 56.644 58.100 0.180 0.000 1.059 268 Y CB 0.602 39.154 38.460 0.154 0.000 1.315 268 Y HN 0.835 nan 8.280 nan 0.000 0.455 269 C N 4.956 124.442 119.300 0.309 0.000 2.281 269 C HA 0.524 4.984 4.460 -0.001 0.000 0.325 269 C C -1.183 173.985 174.990 0.297 0.000 1.282 269 C CA -2.130 57.011 59.018 0.205 0.000 1.640 269 C CB 0.777 28.733 27.740 0.360 0.000 2.288 269 C HN 0.742 nan 8.230 nan 0.000 0.507 270 P HA -0.099 nan 4.420 nan 0.000 0.230 270 P C 1.168 178.564 177.300 0.159 0.000 1.158 270 P CA 1.090 64.346 63.100 0.260 0.000 0.769 270 P CB 0.086 31.904 31.700 0.196 0.000 0.807 271 R N -0.665 119.912 120.500 0.128 0.000 2.103 271 R HA 0.079 4.418 4.340 -0.001 0.000 0.212 271 R C 1.992 178.332 176.300 0.067 0.000 1.107 271 R CA 0.793 56.944 56.100 0.085 0.000 1.025 271 R CB -0.587 29.755 30.300 0.071 0.000 0.929 271 R HN 0.035 nan 8.270 nan 0.000 0.456 272 C N 1.036 120.386 119.300 0.083 0.000 2.446 272 C HA 0.100 4.559 4.460 -0.001 0.000 0.279 272 C C 0.677 175.634 174.990 -0.055 0.000 1.366 272 C CA 0.206 59.214 59.018 -0.017 0.000 1.763 272 C CB -0.577 27.115 27.740 -0.080 0.000 1.929 272 C HN 0.482 nan 8.230 nan 0.000 0.509 273 Q N 0.035 119.862 119.800 0.046 0.000 2.293 273 Q HA 0.656 4.996 4.340 -0.001 0.000 0.261 273 Q C 0.055 176.080 176.000 0.041 0.000 0.960 273 Q CA 0.019 55.846 55.803 0.039 0.000 0.882 273 Q CB 1.260 30.078 28.738 0.132 0.000 1.275 273 Q HN 0.550 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.503 120.500 0.005 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.101 56.100 0.002 0.000 0.921 274 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535