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 2h4r_1_A DATA FIRST_RESID -2 DATA SEQUENCE EISMEQVSAS IGNFTVDLFN KLNETNRDKN IFFSPWSISS ALALTYLAAK DATA SEQUENCE GSTAREMAEV LHFTEAXXXX XXXXXXXXXX XXXXXXXXXX XXXAENIHSG DATA SEQUENCE FKELLTAFNK PRNNYSLRSA NRIYVEKTYA LLPTYLQLSK KYYKAEPQKV DATA SEQUENCE NFKTAPEQSR KEINTWVEKQ TESKIKNLLS SDDVKATTRL ILVNAIYFKA DATA SEQUENCE EWEVKFQAEK TSIQPFRLSK NKSKPVKMMY MRDTFPVLIM EKMNFKMIEL DATA SEQUENCE PYVKRELSMF ILLPDDIKDG TTGLEQLERE LTYERLSEWA DSKMMTETLV DATA SEQUENCE DLHLPKFSLE DRIDLRDTLR NMGMTTAFTT NADFRGMTDK KDLAISKVIH DATA SEQUENCE QSFVAVDEKG TEAAAXXXXX XXXXXXXXXX VLKFKVDHPF HFFIRHNKSK DATA SEQUENCE TILFFGRFCC PVE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 -2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 -2 E CB 0.000 29.701 29.700 0.001 0.000 0.812 -1 I N -0.499 120.069 120.570 -0.003 0.000 3.603 -1 I HA 0.275 4.336 4.170 -0.181 0.000 0.297 -1 I C 1.767 177.872 176.117 -0.019 0.000 1.269 -1 I CA 0.554 61.850 61.300 -0.005 0.000 1.361 -1 I CB 0.120 38.119 38.000 -0.001 0.000 1.063 -1 I HN 0.064 nan 8.210 nan 0.000 0.448 0 S N 2.226 117.912 115.700 -0.023 0.000 2.440 0 S HA -0.063 4.298 4.470 -0.181 0.000 0.238 0 S C 1.873 176.428 174.600 -0.075 0.000 1.010 0 S CA 1.993 60.168 58.200 -0.042 0.000 0.972 0 S CB -0.353 62.832 63.200 -0.026 0.000 0.774 0 S HN 0.731 nan 8.310 nan 0.000 0.501 1 M N -0.735 118.827 119.600 -0.064 0.000 2.371 1 M HA 0.360 4.731 4.480 -0.181 0.000 0.246 1 M C 1.097 177.358 176.300 -0.065 0.000 1.103 1 M CA 0.539 55.784 55.300 -0.091 0.000 1.010 1 M CB 0.012 32.560 32.600 -0.086 0.000 1.457 1 M HN -0.031 nan 8.290 nan 0.000 0.486 2 E N 1.278 121.457 120.200 -0.034 0.000 2.170 2 E HA -0.077 4.164 4.350 -0.181 0.000 0.191 2 E C 1.900 178.493 176.600 -0.012 0.000 0.981 2 E CA 0.882 57.279 56.400 -0.005 0.000 0.830 2 E CB 0.096 29.802 29.700 0.010 0.000 0.775 2 E HN 0.673 nan 8.360 nan 0.000 0.470 3 Q N 0.271 120.048 119.800 -0.040 0.000 2.046 3 Q HA -0.128 4.104 4.340 -0.181 0.000 0.200 3 Q C 2.367 178.318 176.000 -0.082 0.000 0.975 3 Q CA 1.322 57.099 55.803 -0.043 0.000 0.836 3 Q CB 0.033 28.736 28.738 -0.057 0.000 0.896 3 Q HN 0.144 nan 8.270 nan 0.000 0.428 4 V N 0.694 120.499 119.914 -0.183 0.000 2.332 4 V HA -0.275 3.736 4.120 -0.181 0.000 0.248 4 V C 2.178 178.168 176.094 -0.173 0.000 1.055 4 V CA 2.039 64.138 62.300 -0.335 0.000 1.038 4 V CB -0.589 30.855 31.823 -0.631 0.000 0.651 4 V HN 0.297 nan 8.190 nan 0.000 0.450 5 S N 0.286 115.939 115.700 -0.078 0.000 2.368 5 S HA -0.128 4.233 4.470 -0.181 0.000 0.224 5 S C 2.237 176.839 174.600 0.003 0.000 1.029 5 S CA 1.330 59.538 58.200 0.013 0.000 0.988 5 S CB -0.505 62.733 63.200 0.064 0.000 0.838 5 S HN 0.653 nan 8.310 nan 0.000 0.462 6 A N 2.210 125.046 122.820 0.027 0.000 1.877 6 A HA -0.124 4.087 4.320 -0.181 0.000 0.216 6 A C 2.403 179.928 177.584 -0.099 0.000 1.186 6 A CA 2.100 54.175 52.037 0.062 0.000 0.620 6 A CB -1.173 17.881 19.000 0.090 0.000 0.822 6 A HN 0.627 nan 8.150 nan 0.000 0.443 7 S N -0.099 115.578 115.700 -0.037 0.000 2.400 7 S HA -0.136 4.225 4.470 -0.181 0.000 0.232 7 S C 1.849 176.408 174.600 -0.068 0.000 1.025 7 S CA 1.505 59.707 58.200 0.002 0.000 0.993 7 S CB -0.703 62.606 63.200 0.180 0.000 0.808 7 S HN 0.463 nan 8.310 nan 0.000 0.478 8 I N 2.129 122.664 120.570 -0.059 0.000 2.193 8 I HA -0.004 4.057 4.170 -0.181 0.000 0.240 8 I C 2.964 178.919 176.117 -0.271 0.000 1.084 8 I CA 1.145 62.449 61.300 0.007 0.000 1.365 8 I CB -0.971 37.105 38.000 0.127 0.000 1.064 8 I HN 0.471 nan 8.210 nan 0.000 0.410 9 G N 0.356 108.749 108.800 -0.678 0.000 2.442 9 G HA2 -0.286 3.565 3.960 -0.181 0.000 0.219 9 G HA3 -0.286 3.565 3.960 -0.181 0.000 0.219 9 G C 1.370 175.452 174.900 -1.362 0.000 1.141 9 G CA 1.250 45.441 45.100 -1.515 0.000 0.763 9 G HN 0.358 nan 8.290 nan 0.000 0.554 10 N N -0.440 117.647 118.700 -1.023 0.000 2.080 10 N HA -0.060 4.571 4.740 -0.181 0.000 0.189 10 N C 1.765 176.886 175.510 -0.648 0.000 1.036 10 N CA 1.044 53.651 53.050 -0.738 0.000 0.846 10 N CB -0.329 37.656 38.487 -0.835 0.000 1.015 10 N HN 0.243 nan 8.380 nan 0.000 0.423 11 F N 1.940 121.493 119.950 -0.662 0.000 2.120 11 F HA -0.250 4.158 4.527 -0.199 0.000 0.300 11 F C 2.084 177.715 175.800 -0.281 0.000 1.095 11 F CA 1.410 59.203 58.000 -0.346 0.000 1.249 11 F CB -1.009 37.879 39.000 -0.186 0.000 0.995 11 F HN -0.022 nan 8.300 nan 0.000 0.480 12 T N 0.614 114.892 114.554 -0.461 0.000 2.570 12 T HA -0.248 3.994 4.350 -0.181 0.000 0.266 12 T C 2.154 176.577 174.700 -0.461 0.000 1.071 12 T CA 2.476 64.303 62.100 -0.455 0.000 1.172 12 T CB -0.991 67.565 68.868 -0.519 0.000 0.864 12 T HN 0.181 nan 8.240 nan 0.000 0.421 13 V N 1.982 121.612 119.914 -0.474 0.000 2.295 13 V HA -0.185 3.827 4.120 -0.181 0.000 0.246 13 V C 2.405 178.412 176.094 -0.145 0.000 1.049 13 V CA 1.891 64.008 62.300 -0.306 0.000 1.024 13 V CB -0.728 30.958 31.823 -0.227 0.000 0.648 13 V HN 0.387 nan 8.190 nan 0.000 0.447 14 D N -0.001 120.281 120.400 -0.196 0.000 2.104 14 D HA -0.154 4.377 4.640 -0.181 0.000 0.194 14 D C 1.972 178.140 176.300 -0.220 0.000 0.994 14 D CA 1.221 55.143 54.000 -0.130 0.000 0.830 14 D CB -0.401 40.378 40.800 -0.034 0.000 0.959 14 D HN 0.332 nan 8.370 nan 0.000 0.452 15 L N -0.024 120.920 121.223 -0.466 0.000 2.046 15 L HA -0.109 4.122 4.340 -0.181 0.000 0.208 15 L C 2.075 178.682 176.870 -0.439 0.000 1.077 15 L CA 1.380 55.836 54.840 -0.641 0.000 0.747 15 L CB -0.820 40.482 42.059 -1.262 0.000 0.896 15 L HN -0.030 nan 8.230 nan 0.000 0.432 16 F N 0.533 120.277 119.950 -0.345 0.000 2.095 16 F HA -0.259 4.156 4.527 -0.187 0.000 0.298 16 F C 2.275 178.045 175.800 -0.050 0.000 1.104 16 F CA 1.945 59.921 58.000 -0.040 0.000 1.232 16 F CB -0.424 38.616 39.000 0.066 0.000 0.987 16 F HN 0.252 nan 8.300 nan 0.000 0.475 17 N N 0.525 119.226 118.700 0.002 0.000 2.166 17 N HA -0.158 4.473 4.740 -0.181 0.000 0.186 17 N C 1.843 177.272 175.510 -0.135 0.000 1.019 17 N CA 1.014 54.035 53.050 -0.049 0.000 0.856 17 N CB -0.393 38.112 38.487 0.031 0.000 0.993 17 N HN 0.232 nan 8.380 nan 0.000 0.426 18 K N 0.967 121.275 120.400 -0.153 0.000 2.097 18 K HA 0.040 4.251 4.320 -0.181 0.000 0.205 18 K C 2.070 178.565 176.600 -0.175 0.000 1.050 18 K CA 0.462 56.661 56.287 -0.147 0.000 0.938 18 K CB -0.319 32.096 32.500 -0.142 0.000 0.718 18 K HN 0.244 nan 8.250 nan 0.000 0.442 19 L N 0.602 121.681 121.223 -0.240 0.000 2.023 19 L HA -0.167 4.064 4.340 -0.181 0.000 0.205 19 L C 2.274 178.989 176.870 -0.258 0.000 1.073 19 L CA 1.190 55.891 54.840 -0.231 0.000 0.745 19 L CB -0.762 41.158 42.059 -0.231 0.000 0.900 19 L HN 0.186 nan 8.230 nan 0.000 0.435 20 N N 1.096 119.540 118.700 -0.427 0.000 2.094 20 N HA -0.277 4.354 4.740 -0.181 0.000 0.191 20 N C 1.707 177.108 175.510 -0.182 0.000 1.023 20 N CA 2.064 54.873 53.050 -0.400 0.000 0.857 20 N CB -0.050 38.088 38.487 -0.581 0.000 1.013 20 N HN 0.533 nan 8.380 nan 0.000 0.426 21 E N -1.724 118.391 120.200 -0.141 0.000 2.268 21 E HA -0.097 4.144 4.350 -0.181 0.000 0.195 21 E C 1.313 177.872 176.600 -0.069 0.000 0.995 21 E CA 1.389 57.742 56.400 -0.079 0.000 0.836 21 E CB -0.326 29.337 29.700 -0.061 0.000 0.763 21 E HN 0.282 nan 8.360 nan 0.000 0.491 22 T N 1.372 115.874 114.554 -0.086 0.000 2.671 22 T HA -0.082 4.159 4.350 -0.181 0.000 0.250 22 T C 0.487 175.154 174.700 -0.055 0.000 1.068 22 T CA 1.173 63.233 62.100 -0.066 0.000 1.177 22 T CB -0.453 68.372 68.868 -0.072 0.000 0.876 22 T HN 0.371 nan 8.240 nan 0.000 0.405 23 N N 1.488 120.150 118.700 -0.064 0.000 2.546 23 N HA 0.304 4.935 4.740 -0.181 0.000 0.238 23 N C 0.192 175.674 175.510 -0.046 0.000 0.984 23 N CA -0.616 52.407 53.050 -0.045 0.000 0.935 23 N CB 0.809 39.276 38.487 -0.033 0.000 1.122 23 N HN 0.006 nan 8.380 nan 0.000 0.510 24 R N 0.831 121.314 120.500 -0.028 0.000 2.310 24 R HA -0.005 4.226 4.340 -0.181 0.000 0.202 24 R C -0.333 175.971 176.300 0.007 0.000 0.933 24 R CA 0.514 56.609 56.100 -0.008 0.000 1.054 24 R CB -0.052 30.249 30.300 0.003 0.000 0.985 24 R HN 0.740 nan 8.270 nan 0.000 0.489 25 D N -0.890 119.507 120.400 -0.005 0.000 2.500 25 D HA 0.104 4.636 4.640 -0.181 0.000 0.217 25 D C 0.134 176.420 176.300 -0.023 0.000 1.159 25 D CA -0.129 53.867 54.000 -0.006 0.000 0.828 25 D CB 0.386 41.183 40.800 -0.005 0.000 1.039 25 D HN -0.117 nan 8.370 nan 0.000 0.512 26 K N -0.101 120.285 120.400 -0.024 0.000 2.352 26 K HA 0.419 4.630 4.320 -0.181 0.000 0.240 26 K C -0.620 175.959 176.600 -0.036 0.000 1.017 26 K CA -1.021 55.244 56.287 -0.037 0.000 0.851 26 K CB 1.089 33.579 32.500 -0.017 0.000 1.261 26 K HN -0.189 nan 8.250 nan 0.000 0.451 27 N N 1.294 119.959 118.700 -0.058 0.000 2.492 27 N HA 0.154 4.785 4.740 -0.181 0.000 0.262 27 N C -0.719 174.853 175.510 0.103 0.000 1.202 27 N CA 0.273 53.308 53.050 -0.024 0.000 0.926 27 N CB 0.275 38.725 38.487 -0.061 0.000 1.078 27 N HN 0.362 nan 8.380 nan 0.000 0.454 28 I N 2.717 123.395 120.570 0.180 0.000 2.382 28 I HA 0.351 4.413 4.170 -0.181 0.000 0.286 28 I C -0.920 175.433 176.117 0.393 0.000 1.002 28 I CA -0.709 60.761 61.300 0.283 0.000 1.135 28 I CB 0.681 38.836 38.000 0.259 0.000 1.288 28 I HN 0.324 nan 8.210 nan 0.000 0.448 29 F N 9.439 129.541 119.950 0.254 0.000 2.588 29 F HA 0.697 5.118 4.527 -0.178 0.000 0.314 29 F C -1.658 174.348 175.800 0.342 0.000 1.134 29 F CA -0.874 57.222 58.000 0.161 0.000 0.961 29 F CB 1.418 40.542 39.000 0.207 0.000 1.239 29 F HN 0.309 nan 8.300 nan 0.000 0.448 30 F N 1.863 121.508 119.950 -0.509 0.000 2.713 30 F HA 0.640 5.060 4.527 -0.178 0.000 0.311 30 F C -1.368 174.267 175.800 -0.275 0.000 1.141 30 F CA -1.354 56.475 58.000 -0.284 0.000 0.939 30 F CB 1.194 40.130 39.000 -0.106 0.000 1.325 30 F HN 0.357 nan 8.300 nan 0.000 0.453 31 S N 2.715 118.519 115.700 0.173 0.000 2.488 31 S HA 0.421 4.782 4.470 -0.181 0.000 0.310 31 S C -1.728 172.917 174.600 0.075 0.000 1.093 31 S CA -1.708 56.482 58.200 -0.016 0.000 1.129 31 S CB 0.607 63.795 63.200 -0.019 0.000 0.989 31 S HN 0.538 nan 8.310 nan 0.000 0.479 32 P HA -0.095 nan 4.420 nan 0.000 0.220 32 P C 1.547 179.039 177.300 0.319 0.000 1.148 32 P CA 0.720 64.001 63.100 0.301 0.000 0.803 32 P CB -0.134 31.720 31.700 0.257 0.000 0.782 33 W N 1.095 122.437 121.300 0.071 0.000 2.381 33 W HA -0.092 4.458 4.660 -0.184 0.000 0.301 33 W C 2.106 178.731 176.519 0.177 0.000 1.205 33 W CA 1.424 58.856 57.345 0.145 0.000 1.285 33 W CB -0.799 28.695 29.460 0.056 0.000 1.133 33 W HN -0.021 nan 8.180 nan 0.000 0.521 34 S N 1.006 116.673 115.700 -0.054 0.000 2.356 34 S HA -0.195 4.166 4.470 -0.181 0.000 0.223 34 S C 1.908 176.459 174.600 -0.080 0.000 1.032 34 S CA 1.799 59.947 58.200 -0.088 0.000 1.005 34 S CB -0.528 62.822 63.200 0.251 0.000 0.867 34 S HN 0.299 nan 8.310 nan 0.000 0.449 35 I N 0.618 121.152 120.570 -0.060 0.000 2.142 35 I HA -0.136 3.925 4.170 -0.181 0.000 0.240 35 I C 2.782 178.852 176.117 -0.078 0.000 1.078 35 I CA 1.413 62.681 61.300 -0.055 0.000 1.343 35 I CB -0.568 37.414 38.000 -0.031 0.000 1.046 35 I HN 0.345 nan 8.210 nan 0.000 0.405 36 S N 0.552 116.228 115.700 -0.040 0.000 2.356 36 S HA -0.194 4.167 4.470 -0.181 0.000 0.223 36 S C 2.277 176.778 174.600 -0.165 0.000 1.032 36 S CA 1.946 60.083 58.200 -0.105 0.000 1.005 36 S CB -0.392 62.891 63.200 0.138 0.000 0.867 36 S HN 0.594 nan 8.310 nan 0.000 0.449 37 S N 1.204 116.678 115.700 -0.377 0.000 2.419 37 S HA 0.066 4.427 4.470 -0.181 0.000 0.233 37 S C 1.917 176.138 174.600 -0.632 0.000 1.016 37 S CA 1.073 58.735 58.200 -0.896 0.000 0.974 37 S CB -0.636 61.922 63.200 -1.069 0.000 0.786 37 S HN 0.651 nan 8.310 nan 0.000 0.492 38 A N 1.410 124.012 122.820 -0.362 0.000 1.975 38 A HA 0.411 4.622 4.320 -0.181 0.000 0.215 38 A C 2.173 179.634 177.584 -0.206 0.000 1.170 38 A CA 0.589 52.484 52.037 -0.235 0.000 0.656 38 A CB -0.562 18.388 19.000 -0.082 0.000 0.821 38 A HN 0.503 nan 8.150 nan 0.000 0.449 39 L N -0.581 120.536 121.223 -0.178 0.000 2.291 39 L HA -0.081 4.151 4.340 -0.181 0.000 0.214 39 L C 2.905 179.748 176.870 -0.045 0.000 1.120 39 L CA 0.695 55.466 54.840 -0.114 0.000 0.799 39 L CB -0.344 41.617 42.059 -0.163 0.000 0.925 39 L HN 0.412 nan 8.230 nan 0.000 0.446 40 A N -0.036 122.708 122.820 -0.127 0.000 1.933 40 A HA -0.184 4.028 4.320 -0.181 0.000 0.218 40 A C 2.130 179.634 177.584 -0.133 0.000 1.175 40 A CA 1.335 53.360 52.037 -0.020 0.000 0.628 40 A CB -0.470 18.256 19.000 -0.458 0.000 0.814 40 A HN 0.249 nan 8.150 nan 0.000 0.444 41 L N 0.365 121.336 121.223 -0.421 0.000 2.042 41 L HA -0.168 4.064 4.340 -0.181 0.000 0.210 41 L C 2.925 179.798 176.870 0.004 0.000 1.076 41 L CA 2.595 57.232 54.840 -0.338 0.000 0.749 41 L CB -1.110 40.761 42.059 -0.312 0.000 0.893 41 L HN 0.646 nan 8.230 nan 0.000 0.432 42 T N -4.684 109.881 114.554 0.019 0.000 2.978 42 T HA -0.193 4.048 4.350 -0.181 0.000 0.262 42 T C 1.874 176.759 174.700 0.308 0.000 1.063 42 T CA 0.793 62.947 62.100 0.090 0.000 1.140 42 T CB -0.801 68.046 68.868 -0.034 0.000 0.886 42 T HN 0.264 nan 8.240 nan 0.000 0.470 43 Y N 2.157 122.551 120.300 0.156 0.000 2.224 43 Y HA 0.050 4.500 4.550 -0.167 0.000 0.289 43 Y C 2.068 178.108 175.900 0.234 0.000 1.146 43 Y CA 0.570 58.779 58.100 0.182 0.000 1.182 43 Y CB -0.674 37.929 38.460 0.239 0.000 0.983 43 Y HN 0.177 nan 8.280 nan 0.000 0.524 44 L N 0.736 122.072 121.223 0.188 0.000 2.127 44 L HA -0.119 4.112 4.340 -0.181 0.000 0.211 44 L C 2.156 179.108 176.870 0.137 0.000 1.089 44 L CA 2.214 57.091 54.840 0.061 0.000 0.757 44 L CB -1.001 41.092 42.059 0.056 0.000 0.899 44 L HN 0.304 nan 8.230 nan 0.000 0.434 45 A N -1.343 121.593 122.820 0.193 0.000 2.267 45 A HA 0.609 4.821 4.320 -0.181 0.000 0.213 45 A C 1.194 178.782 177.584 0.007 0.000 1.192 45 A CA 0.329 52.369 52.037 0.005 0.000 0.851 45 A CB -0.623 18.193 19.000 -0.307 0.000 0.881 45 A HN 0.398 nan 8.150 nan 0.000 0.494 46 A N 0.482 123.246 122.820 -0.093 0.000 2.316 46 A HA 0.625 4.836 4.320 -0.181 0.000 0.284 46 A C 0.049 177.444 177.584 -0.316 0.000 1.115 46 A CA -0.368 51.420 52.037 -0.414 0.000 0.812 46 A CB 0.553 19.256 19.000 -0.496 0.000 1.064 46 A HN 0.180 nan 8.150 nan 0.000 0.489 47 K N 0.525 120.726 120.400 -0.331 0.000 2.350 47 K HA 0.672 4.883 4.320 -0.181 0.000 0.241 47 K C 0.787 177.273 176.600 -0.190 0.000 0.994 47 K CA 0.232 56.392 56.287 -0.210 0.000 0.839 47 K CB 1.552 33.954 32.500 -0.164 0.000 1.244 47 K HN 1.514 nan 8.250 nan 0.000 0.443 48 G N 1.064 109.790 108.800 -0.122 0.000 2.594 48 G HA2 -0.386 3.465 3.960 -0.181 0.000 0.297 48 G HA3 -0.386 3.465 3.960 -0.181 0.000 0.297 48 G C 0.860 175.706 174.900 -0.091 0.000 1.273 48 G CA 0.997 46.040 45.100 -0.095 0.000 0.974 48 G HN 0.675 nan 8.290 nan 0.000 0.552 49 S N -1.126 114.521 115.700 -0.088 0.000 2.481 49 S HA 0.016 4.377 4.470 -0.181 0.000 0.231 49 S C 2.197 176.733 174.600 -0.107 0.000 0.996 49 S CA 2.139 60.293 58.200 -0.077 0.000 0.942 49 S CB -0.425 62.739 63.200 -0.061 0.000 0.768 49 S HN 0.970 nan 8.310 nan 0.000 0.520 50 T N 2.573 117.024 114.554 -0.173 0.000 2.708 50 T HA 0.047 4.288 4.350 -0.181 0.000 0.266 50 T C 2.200 176.771 174.700 -0.215 0.000 1.037 50 T CA 1.529 63.472 62.100 -0.262 0.000 1.146 50 T CB -0.837 67.739 68.868 -0.488 0.000 0.865 50 T HN 0.648 nan 8.240 nan 0.000 0.435 51 A N 1.327 124.040 122.820 -0.178 0.000 1.930 51 A HA -0.048 4.163 4.320 -0.181 0.000 0.217 51 A C 2.318 179.990 177.584 0.147 0.000 1.175 51 A CA 1.337 53.376 52.037 0.003 0.000 0.627 51 A CB -0.494 18.459 19.000 -0.079 0.000 0.815 51 A HN 0.341 nan 8.150 nan 0.000 0.443 52 R N -0.235 120.283 120.500 0.031 0.000 2.073 52 R HA -0.111 4.121 4.340 -0.181 0.000 0.229 52 R C 1.955 178.229 176.300 -0.043 0.000 1.120 52 R CA 1.592 57.703 56.100 0.018 0.000 0.967 52 R CB -0.234 30.058 30.300 -0.013 0.000 0.862 52 R HN 0.667 nan 8.270 nan 0.000 0.436 53 E N 0.010 120.173 120.200 -0.062 0.000 2.153 53 E HA -0.207 4.035 4.350 -0.181 0.000 0.194 53 E C 2.061 178.583 176.600 -0.130 0.000 0.988 53 E CA 1.656 58.006 56.400 -0.084 0.000 0.811 53 E CB -0.019 29.643 29.700 -0.063 0.000 0.746 53 E HN 0.371 nan 8.360 nan 0.000 0.466 54 M N 0.158 119.678 119.600 -0.133 0.000 2.081 54 M HA -0.093 4.278 4.480 -0.181 0.000 0.261 54 M C 2.583 178.581 176.300 -0.504 0.000 1.075 54 M CA 1.380 56.532 55.300 -0.246 0.000 1.133 54 M CB -0.296 32.237 32.600 -0.111 0.000 1.330 54 M HN 0.122 nan 8.290 nan 0.000 0.414 55 A N 0.362 122.883 122.820 -0.497 0.000 1.986 55 A HA -0.211 4.000 4.320 -0.181 0.000 0.220 55 A C 1.924 179.260 177.584 -0.413 0.000 1.171 55 A CA 1.943 53.622 52.037 -0.597 0.000 0.640 55 A CB -0.739 18.118 19.000 -0.238 0.000 0.811 55 A HN 0.586 nan 8.150 nan 0.000 0.451 56 E N -0.963 119.059 120.200 -0.297 0.000 2.051 56 E HA -0.074 4.167 4.350 -0.181 0.000 0.189 56 E C 2.108 178.500 176.600 -0.346 0.000 0.979 56 E CA 1.070 57.307 56.400 -0.272 0.000 0.803 56 E CB -0.286 29.305 29.700 -0.180 0.000 0.761 56 E HN 0.477 nan 8.360 nan 0.000 0.451 57 V N 1.057 120.805 119.914 -0.276 0.000 2.453 57 V HA -0.149 3.862 4.120 -0.181 0.000 0.247 57 V C 1.902 177.920 176.094 -0.127 0.000 1.048 57 V CA 1.367 63.565 62.300 -0.170 0.000 1.049 57 V CB -0.228 31.557 31.823 -0.063 0.000 0.672 57 V HN 0.196 nan 8.190 nan 0.000 0.457 58 L N -0.336 120.603 121.223 -0.474 0.000 2.465 58 L HA 0.087 4.318 4.340 -0.181 0.000 0.224 58 L C 1.388 178.063 176.870 -0.325 0.000 1.145 58 L CA 1.303 55.686 54.840 -0.762 0.000 0.834 58 L CB -0.607 40.529 42.059 -1.539 0.000 0.944 58 L HN 0.597 nan 8.230 nan 0.000 0.451 59 H N -4.370 114.493 119.070 -0.344 0.000 3.022 59 H HA -0.188 4.348 4.556 -0.034 0.000 0.258 59 H C 0.985 176.334 175.328 0.034 0.000 1.212 59 H CA 0.473 56.454 56.048 -0.111 0.000 1.126 59 H CB -2.053 27.689 29.762 -0.032 0.000 1.267 59 H HN 0.140 nan 8.280 nan 0.000 0.345 60 F N 0.183 120.045 119.950 -0.148 0.000 2.234 60 F HA 0.013 4.440 4.527 -0.167 0.000 0.299 60 F C 1.903 177.631 175.800 -0.120 0.000 1.087 60 F CA 1.570 59.460 58.000 -0.182 0.000 1.340 60 F CB -0.331 38.442 39.000 -0.379 0.000 1.031 60 F HN 0.359 nan 8.300 nan 0.000 0.500 61 T N -3.917 110.667 114.554 0.049 0.000 2.864 61 T HA 0.423 4.665 4.350 -0.181 0.000 0.299 61 T C 0.511 175.183 174.700 -0.047 0.000 1.166 61 T CA -0.698 61.410 62.100 0.013 0.000 1.007 61 T CB 2.628 71.510 68.868 0.024 0.000 1.219 61 T HN 0.043 nan 8.240 nan 0.000 0.506 62 E N 0.302 120.481 120.200 -0.034 0.000 2.057 62 E HA 0.357 4.598 4.350 -0.181 0.000 0.190 62 E C 1.117 177.680 176.600 -0.061 0.000 0.969 62 E CA 0.443 56.808 56.400 -0.059 0.000 0.812 62 E CB 0.144 29.827 29.700 -0.027 0.000 0.777 62 E HN 0.815 nan 8.360 nan 0.000 0.455 92 E N 0.468 120.707 120.200 0.065 0.000 2.070 92 E HA -0.233 4.008 4.350 -0.181 0.000 0.197 92 E C 1.703 178.287 176.600 -0.027 0.000 1.004 92 E CA 1.438 57.857 56.400 0.032 0.000 0.805 92 E CB -0.136 29.585 29.700 0.035 0.000 0.744 92 E HN 0.485 nan 8.360 nan 0.000 0.451 93 N N 0.895 119.574 118.700 -0.035 0.000 2.149 93 N HA -0.158 4.473 4.740 -0.181 0.000 0.188 93 N C 1.746 177.182 175.510 -0.123 0.000 1.019 93 N CA 0.858 53.874 53.050 -0.055 0.000 0.857 93 N CB -0.016 38.445 38.487 -0.042 0.000 0.997 93 N HN 0.114 nan 8.380 nan 0.000 0.426 94 I N 1.172 121.609 120.570 -0.221 0.000 2.202 94 I HA -0.208 3.853 4.170 -0.181 0.000 0.242 94 I C 2.038 177.990 176.117 -0.274 0.000 1.091 94 I CA 1.187 62.250 61.300 -0.396 0.000 1.368 94 I CB -1.412 36.150 38.000 -0.730 0.000 1.058 94 I HN 0.285 nan 8.210 nan 0.000 0.410 95 H N -0.602 118.380 119.070 -0.147 0.000 2.421 95 H HA -0.080 4.370 4.556 -0.177 0.000 0.298 95 H C 2.457 177.659 175.328 -0.210 0.000 1.087 95 H CA 1.538 57.427 56.048 -0.265 0.000 1.330 95 H CB -0.225 29.087 29.762 -0.751 0.000 1.388 95 H HN 0.240 nan 8.280 nan 0.000 0.526 96 S N 0.170 115.863 115.700 -0.013 0.000 2.355 96 S HA -0.085 4.276 4.470 -0.181 0.000 0.222 96 S C 2.488 177.125 174.600 0.062 0.000 1.031 96 S CA 1.199 59.478 58.200 0.132 0.000 0.993 96 S CB -0.489 62.768 63.200 0.094 0.000 0.859 96 S HN 0.545 nan 8.310 nan 0.000 0.453 97 G N -0.266 108.520 108.800 -0.023 0.000 2.408 97 G HA2 -0.078 3.773 3.960 -0.181 0.000 0.217 97 G HA3 -0.078 3.773 3.960 -0.181 0.000 0.217 97 G C 1.252 176.119 174.900 -0.056 0.000 1.150 97 G CA 0.464 45.518 45.100 -0.077 0.000 0.776 97 G HN 0.555 nan 8.290 nan 0.000 0.542 98 F N 1.029 120.960 119.950 -0.032 0.000 2.095 98 F HA -0.050 4.364 4.527 -0.188 0.000 0.298 98 F C 2.739 178.549 175.800 0.017 0.000 1.104 98 F CA 1.718 59.749 58.000 0.052 0.000 1.232 98 F CB 0.056 39.079 39.000 0.039 0.000 0.987 98 F HN 0.080 nan 8.300 nan 0.000 0.475 99 K N 0.433 120.907 120.400 0.124 0.000 2.032 99 K HA -0.218 3.993 4.320 -0.181 0.000 0.209 99 K C 1.724 178.338 176.600 0.023 0.000 1.048 99 K CA 1.850 58.157 56.287 0.032 0.000 0.927 99 K CB -0.131 32.392 32.500 0.038 0.000 0.712 99 K HN 0.144 nan 8.250 nan 0.000 0.441 100 E N 0.576 120.776 120.200 -0.000 0.000 2.418 100 E HA -0.104 4.137 4.350 -0.181 0.000 0.197 100 E C 1.974 178.473 176.600 -0.169 0.000 1.026 100 E CA 0.565 56.929 56.400 -0.059 0.000 0.862 100 E CB 0.093 29.766 29.700 -0.045 0.000 0.799 100 E HN 0.440 nan 8.360 nan 0.000 0.518 101 L N -0.226 120.872 121.223 -0.208 0.000 2.253 101 L HA -0.012 4.219 4.340 -0.181 0.000 0.205 101 L C 2.234 178.628 176.870 -0.794 0.000 1.078 101 L CA 0.098 54.539 54.840 -0.666 0.000 0.805 101 L CB -0.102 41.624 42.059 -0.555 0.000 0.963 101 L HN 0.111 nan 8.230 nan 0.000 0.459 102 L N -0.279 120.923 121.223 -0.036 0.000 2.056 102 L HA -0.163 4.069 4.340 -0.181 0.000 0.207 102 L C 2.471 179.373 176.870 0.053 0.000 1.078 102 L CA 1.931 56.895 54.840 0.207 0.000 0.749 102 L CB -0.576 41.687 42.059 0.340 0.000 0.901 102 L HN 0.108 nan 8.230 nan 0.000 0.433 103 T N -0.601 113.944 114.554 -0.016 0.000 2.720 103 T HA -0.191 4.050 4.350 -0.181 0.000 0.268 103 T C 1.842 176.524 174.700 -0.031 0.000 1.037 103 T CA 1.381 63.473 62.100 -0.013 0.000 1.144 103 T CB -0.349 68.505 68.868 -0.024 0.000 0.864 103 T HN 0.502 nan 8.240 nan 0.000 0.444 104 A N 0.510 123.245 122.820 -0.141 0.000 1.898 104 A HA 0.080 4.291 4.320 -0.181 0.000 0.216 104 A C 1.996 179.644 177.584 0.107 0.000 1.181 104 A CA 1.072 53.062 52.037 -0.077 0.000 0.620 104 A CB -0.894 17.994 19.000 -0.188 0.000 0.819 104 A HN 0.621 nan 8.150 nan 0.000 0.442 105 F N -0.465 119.479 119.950 -0.009 0.000 2.407 105 F HA -0.064 4.353 4.527 -0.184 0.000 0.299 105 F C 1.393 177.236 175.800 0.072 0.000 1.097 105 F CA 0.635 58.678 58.000 0.073 0.000 1.422 105 F CB -0.099 38.895 39.000 -0.010 0.000 1.067 105 F HN 0.241 nan 8.300 nan 0.000 0.539 106 N N -0.114 118.715 118.700 0.214 0.000 2.251 106 N HA 0.051 4.682 4.740 -0.181 0.000 0.217 106 N C -0.178 175.360 175.510 0.046 0.000 1.124 106 N CA -0.167 52.955 53.050 0.120 0.000 0.843 106 N CB 0.241 38.814 38.487 0.143 0.000 1.024 106 N HN 0.023 nan 8.380 nan 0.000 0.501 107 K N 1.016 121.438 120.400 0.037 0.000 2.402 107 K HA -0.012 4.199 4.320 -0.181 0.000 0.265 107 K C -1.409 175.175 176.600 -0.026 0.000 0.978 107 K CA -0.719 55.576 56.287 0.014 0.000 0.913 107 K CB 0.396 32.917 32.500 0.037 0.000 0.954 107 K HN 0.005 nan 8.250 nan 0.000 0.511 108 P HA 0.023 nan 4.420 nan 0.000 0.220 108 P C 0.329 177.604 177.300 -0.041 0.000 1.154 108 P CA 0.991 64.075 63.100 -0.026 0.000 0.830 108 P CB 0.301 31.996 31.700 -0.009 0.000 0.803 109 R N -0.599 119.886 120.500 -0.024 0.000 2.319 109 R HA 0.127 4.359 4.340 -0.181 0.000 0.204 109 R C 0.083 176.366 176.300 -0.028 0.000 0.954 109 R CA -0.198 55.892 56.100 -0.016 0.000 1.066 109 R CB -0.615 29.690 30.300 0.008 0.000 0.991 109 R HN 0.180 nan 8.270 nan 0.000 0.486 110 N N 1.735 120.379 118.700 -0.094 0.000 2.458 110 N HA -0.031 4.600 4.740 -0.181 0.000 0.258 110 N C -0.320 175.088 175.510 -0.170 0.000 1.219 110 N CA 0.446 53.381 53.050 -0.191 0.000 0.902 110 N CB 0.405 38.526 38.487 -0.609 0.000 1.076 110 N HN 0.036 nan 8.380 nan 0.000 0.455 111 N N 2.848 121.552 118.700 0.006 0.000 3.322 111 N HA 0.128 4.759 4.740 -0.181 0.000 0.290 111 N C -1.110 174.512 175.510 0.187 0.000 1.297 111 N CA -0.108 52.984 53.050 0.069 0.000 1.167 111 N CB -0.400 38.160 38.487 0.121 0.000 1.434 111 N HN 0.561 nan 8.380 nan 0.000 0.526 112 Y N -3.090 117.180 120.300 -0.050 0.000 2.705 112 Y HA 0.238 4.679 4.550 -0.181 0.000 0.367 112 Y C -1.758 174.085 175.900 -0.093 0.000 1.211 112 Y CA -1.203 56.817 58.100 -0.133 0.000 1.375 112 Y CB 0.005 38.423 38.460 -0.071 0.000 1.404 112 Y HN -0.110 nan 8.280 nan 0.000 0.514 113 S N 2.860 118.523 115.700 -0.060 0.000 2.502 113 S HA 0.711 5.072 4.470 -0.181 0.000 0.304 113 S C -1.519 173.163 174.600 0.138 0.000 1.097 113 S CA -0.662 57.513 58.200 -0.042 0.000 1.045 113 S CB 1.532 64.666 63.200 -0.108 0.000 1.019 113 S HN 0.558 nan 8.310 nan 0.000 0.481 114 L N 4.135 125.504 121.223 0.245 0.000 2.356 114 L HA 0.412 4.643 4.340 -0.181 0.000 0.264 114 L C -0.038 176.998 176.870 0.277 0.000 1.029 114 L CA -0.220 54.831 54.840 0.352 0.000 0.897 114 L CB 0.510 42.813 42.059 0.407 0.000 1.256 114 L HN 0.439 nan 8.230 nan 0.000 0.444 115 R N 1.476 122.126 120.500 0.250 0.000 2.612 115 R HA 0.269 4.500 4.340 -0.181 0.000 0.273 115 R C 0.059 176.506 176.300 0.244 0.000 1.376 115 R CA -0.135 56.101 56.100 0.226 0.000 1.171 115 R CB 0.368 30.838 30.300 0.283 0.000 1.151 115 R HN 0.336 nan 8.270 nan 0.000 0.560 116 S N 0.735 116.572 115.700 0.229 0.000 2.541 116 S HA 0.594 4.955 4.470 -0.181 0.000 0.283 116 S C -0.045 174.632 174.600 0.130 0.000 1.196 116 S CA -0.487 57.854 58.200 0.235 0.000 1.062 116 S CB 1.171 64.560 63.200 0.314 0.000 1.009 116 S HN 0.609 nan 8.310 nan 0.000 0.502 117 A N 4.649 127.543 122.820 0.124 0.000 3.218 117 A HA 0.390 4.601 4.320 -0.181 0.000 0.321 117 A C -0.218 177.569 177.584 0.339 0.000 1.012 117 A CA -0.682 51.394 52.037 0.064 0.000 0.948 117 A CB -0.357 18.580 19.000 -0.104 0.000 1.050 117 A HN 0.848 nan 8.150 nan 0.000 0.492 118 N N 1.072 119.969 118.700 0.328 0.000 2.422 118 N HA 0.526 5.157 4.740 -0.181 0.000 0.264 118 N C -0.281 175.397 175.510 0.280 0.000 1.063 118 N CA -0.141 53.061 53.050 0.254 0.000 0.959 118 N CB 0.985 39.524 38.487 0.086 0.000 1.087 118 N HN 0.539 nan 8.380 nan 0.000 0.483 119 R N 2.163 122.774 120.500 0.185 0.000 2.634 119 R HA 0.353 4.585 4.340 -0.181 0.000 0.263 119 R C -1.454 174.817 176.300 -0.048 0.000 1.060 119 R CA -0.650 55.423 56.100 -0.045 0.000 0.898 119 R CB 1.417 31.494 30.300 -0.371 0.000 1.253 119 R HN 0.582 nan 8.270 nan 0.000 0.461 120 I N 0.159 120.633 120.570 -0.160 0.000 2.354 120 I HA 0.432 4.493 4.170 -0.181 0.000 0.292 120 I C -1.284 174.717 176.117 -0.193 0.000 0.989 120 I CA -0.759 60.482 61.300 -0.098 0.000 1.188 120 I CB 1.212 39.150 38.000 -0.104 0.000 1.342 120 I HN 0.495 nan 8.210 nan 0.000 0.457 121 Y N 5.302 125.606 120.300 0.006 0.000 2.353 121 Y HA 0.531 4.972 4.550 -0.182 0.000 0.340 121 Y C 0.120 176.150 175.900 0.216 0.000 0.972 121 Y CA -0.460 57.679 58.100 0.066 0.000 1.157 121 Y CB 1.810 40.349 38.460 0.132 0.000 1.157 121 Y HN 0.512 nan 8.280 nan 0.000 0.495 122 V N 3.974 124.023 119.914 0.225 0.000 2.769 122 V HA 0.402 4.413 4.120 -0.181 0.000 0.312 122 V C -0.423 175.881 176.094 0.349 0.000 1.058 122 V CA -0.874 61.585 62.300 0.265 0.000 0.952 122 V CB 1.834 33.676 31.823 0.032 0.000 1.019 122 V HN 0.776 nan 8.190 nan 0.000 0.445 123 E N 4.120 124.655 120.200 0.558 0.000 2.452 123 E HA -0.004 4.238 4.350 -0.181 0.000 0.261 123 E C 1.043 177.779 176.600 0.226 0.000 0.987 123 E CA 0.725 57.413 56.400 0.479 0.000 0.926 123 E CB 0.706 30.732 29.700 0.543 0.000 0.934 123 E HN 0.635 nan 8.360 nan 0.000 0.452 124 K N 2.288 122.729 120.400 0.068 0.000 2.218 124 K HA -0.168 4.043 4.320 -0.181 0.000 0.205 124 K C 1.206 177.814 176.600 0.012 0.000 1.046 124 K CA 1.755 58.051 56.287 0.015 0.000 0.933 124 K CB -0.184 32.299 32.500 -0.028 0.000 0.728 124 K HN 0.760 nan 8.250 nan 0.000 0.454 125 T N -2.174 112.362 114.554 -0.030 0.000 3.129 125 T HA 0.007 4.248 4.350 -0.181 0.000 0.251 125 T C 0.290 174.900 174.700 -0.151 0.000 1.117 125 T CA -0.195 61.839 62.100 -0.110 0.000 1.034 125 T CB -0.231 68.532 68.868 -0.175 0.000 0.968 125 T HN -0.037 nan 8.240 nan 0.000 0.526 126 Y N 2.070 122.375 120.300 0.008 0.000 2.316 126 Y HA 0.558 5.000 4.550 -0.179 0.000 0.331 126 Y C 0.711 176.604 175.900 -0.013 0.000 1.083 126 Y CA -1.541 56.558 58.100 -0.003 0.000 1.206 126 Y CB 0.670 39.126 38.460 -0.006 0.000 1.195 126 Y HN 0.225 nan 8.280 nan 0.000 0.497 127 A N 6.365 129.278 122.820 0.155 0.000 2.376 127 A HA 0.426 4.638 4.320 -0.181 0.000 0.298 127 A C -0.295 177.329 177.584 0.066 0.000 1.271 127 A CA -0.523 51.563 52.037 0.081 0.000 0.926 127 A CB -0.739 18.292 19.000 0.052 0.000 1.141 127 A HN 0.813 nan 8.150 nan 0.000 0.539 128 L N 2.156 123.406 121.223 0.045 0.000 2.417 128 L HA 0.225 4.456 4.340 -0.181 0.000 0.268 128 L C -0.214 176.673 176.870 0.029 0.000 1.158 128 L CA -0.739 54.110 54.840 0.016 0.000 0.819 128 L CB 0.515 42.586 42.059 0.020 0.000 1.112 128 L HN 0.475 nan 8.230 nan 0.000 0.458 129 L N 4.313 125.555 121.223 0.031 0.000 2.305 129 L HA 0.261 4.492 4.340 -0.181 0.000 0.281 129 L C -1.457 175.464 176.870 0.086 0.000 1.085 129 L CA -1.178 53.694 54.840 0.053 0.000 0.813 129 L CB 0.785 42.873 42.059 0.048 0.000 1.157 129 L HN 0.313 nan 8.230 nan 0.000 0.436 130 P HA -0.118 nan 4.420 nan 0.000 0.215 130 P C 1.355 178.683 177.300 0.047 0.000 1.153 130 P CA 1.305 64.431 63.100 0.043 0.000 0.853 130 P CB 0.103 31.817 31.700 0.024 0.000 0.788 131 T N -1.489 113.096 114.554 0.052 0.000 2.720 131 T HA -0.246 3.995 4.350 -0.181 0.000 0.268 131 T C 1.675 176.408 174.700 0.055 0.000 1.037 131 T CA 1.453 63.579 62.100 0.043 0.000 1.144 131 T CB -1.252 67.642 68.868 0.044 0.000 0.864 131 T HN 0.122 nan 8.240 nan 0.000 0.444 132 Y N 1.642 121.932 120.300 -0.017 0.000 2.242 132 Y HA -0.003 4.437 4.550 -0.184 0.000 0.291 132 Y C 2.012 177.903 175.900 -0.015 0.000 1.137 132 Y CA 0.902 58.989 58.100 -0.022 0.000 1.181 132 Y CB -0.460 37.980 38.460 -0.033 0.000 0.989 132 Y HN 0.115 nan 8.280 nan 0.000 0.527 133 L N 0.408 121.662 121.223 0.053 0.000 2.083 133 L HA -0.250 3.981 4.340 -0.181 0.000 0.209 133 L C 2.598 179.415 176.870 -0.088 0.000 1.083 133 L CA 1.930 56.757 54.840 -0.022 0.000 0.752 133 L CB -0.582 41.495 42.059 0.030 0.000 0.899 133 L HN 0.439 nan 8.230 nan 0.000 0.433 134 Q N -0.558 119.199 119.800 -0.070 0.000 2.354 134 Q HA -0.059 4.172 4.340 -0.181 0.000 0.203 134 Q C 2.127 178.068 176.000 -0.098 0.000 0.933 134 Q CA 0.757 56.516 55.803 -0.073 0.000 0.901 134 Q CB -0.070 28.639 28.738 -0.048 0.000 1.007 134 Q HN 0.489 nan 8.270 nan 0.000 0.495 135 L N 0.807 121.966 121.223 -0.106 0.000 2.131 135 L HA -0.053 4.178 4.340 -0.181 0.000 0.206 135 L C 2.668 179.516 176.870 -0.036 0.000 1.087 135 L CA 1.016 55.829 54.840 -0.044 0.000 0.767 135 L CB -0.267 41.771 42.059 -0.035 0.000 0.917 135 L HN 0.258 nan 8.230 nan 0.000 0.441 136 S N -0.172 115.373 115.700 -0.259 0.000 2.383 136 S HA -0.210 4.152 4.470 -0.181 0.000 0.227 136 S C 2.054 176.647 174.600 -0.012 0.000 1.026 136 S CA 1.356 59.438 58.200 -0.197 0.000 0.981 136 S CB -0.006 62.872 63.200 -0.537 0.000 0.818 136 S HN 0.246 nan 8.310 nan 0.000 0.472 137 K N 0.783 121.138 120.400 -0.075 0.000 2.097 137 K HA -0.083 4.128 4.320 -0.181 0.000 0.205 137 K C 2.287 178.844 176.600 -0.072 0.000 1.050 137 K CA 1.149 57.407 56.287 -0.048 0.000 0.938 137 K CB -0.146 32.318 32.500 -0.060 0.000 0.718 137 K HN 0.303 nan 8.250 nan 0.000 0.442 138 K N -0.248 120.061 120.400 -0.151 0.000 1.984 138 K HA -0.158 4.053 4.320 -0.181 0.000 0.209 138 K C 1.843 178.224 176.600 -0.365 0.000 1.046 138 K CA 1.596 57.696 56.287 -0.312 0.000 0.934 138 K CB -0.165 32.021 32.500 -0.524 0.000 0.717 138 K HN 0.133 nan 8.250 nan 0.000 0.438 139 Y N -1.430 118.746 120.300 -0.206 0.000 2.457 139 Y HA -0.069 4.376 4.550 -0.176 0.000 0.292 139 Y C 1.052 176.580 175.900 -0.621 0.000 1.125 139 Y CA 0.708 58.538 58.100 -0.450 0.000 1.254 139 Y CB 0.273 38.342 38.460 -0.653 0.000 1.012 139 Y HN 0.157 nan 8.280 nan 0.000 0.555 140 Y N -1.811 118.544 120.300 0.092 0.000 2.471 140 Y HA 0.256 4.696 4.550 -0.184 0.000 0.249 140 Y C 0.650 176.576 175.900 0.044 0.000 1.116 140 Y CA -1.118 57.017 58.100 0.057 0.000 1.240 140 Y CB 0.385 38.846 38.460 0.001 0.000 1.251 140 Y HN -0.296 nan 8.280 nan 0.000 0.527 141 K N 0.628 121.101 120.400 0.120 0.000 3.012 141 K HA -0.165 4.046 4.320 -0.181 0.000 0.259 141 K C -0.517 176.152 176.600 0.115 0.000 0.989 141 K CA 0.842 57.182 56.287 0.089 0.000 0.728 141 K CB -1.372 31.181 32.500 0.088 0.000 1.260 141 K HN 0.398 nan 8.250 nan 0.000 0.480 142 A N 0.720 123.606 122.820 0.109 0.000 2.449 142 A HA 0.703 4.914 4.320 -0.181 0.000 0.302 142 A C -0.779 176.794 177.584 -0.017 0.000 1.048 142 A CA -0.524 51.549 52.037 0.060 0.000 0.708 142 A CB 1.205 20.250 19.000 0.075 0.000 1.274 142 A HN 0.278 nan 8.150 nan 0.000 0.410 143 E N 1.802 121.957 120.200 -0.076 0.000 2.356 143 E HA 0.643 4.884 4.350 -0.181 0.000 0.275 143 E C -3.034 173.473 176.600 -0.155 0.000 0.904 143 E CA -2.203 54.141 56.400 -0.094 0.000 0.757 143 E CB 2.423 32.079 29.700 -0.074 0.000 1.232 143 E HN 0.338 nan 8.360 nan 0.000 0.442 144 P HA 0.013 nan 4.420 nan 0.000 0.271 144 P C -0.836 176.330 177.300 -0.225 0.000 1.220 144 P CA -0.087 62.924 63.100 -0.148 0.000 0.768 144 P CB 0.735 32.426 31.700 -0.014 0.000 0.848 145 Q N 2.503 122.061 119.800 -0.404 0.000 2.241 145 Q HA 0.297 4.528 4.340 -0.181 0.000 0.254 145 Q C -0.035 175.851 176.000 -0.190 0.000 0.917 145 Q CA -0.442 55.133 55.803 -0.381 0.000 0.919 145 Q CB 1.912 30.219 28.738 -0.719 0.000 1.237 145 Q HN 0.410 nan 8.270 nan 0.000 0.434 146 K N 1.628 121.963 120.400 -0.108 0.000 2.281 146 K HA 0.392 4.603 4.320 -0.181 0.000 0.272 146 K C -0.108 176.438 176.600 -0.090 0.000 1.048 146 K CA -0.433 55.818 56.287 -0.062 0.000 0.898 146 K CB 0.917 33.397 32.500 -0.033 0.000 1.128 146 K HN 0.397 nan 8.250 nan 0.000 0.460 147 V N -0.267 119.536 119.914 -0.184 0.000 2.815 147 V HA 0.385 4.396 4.120 -0.181 0.000 0.314 147 V C -0.241 175.636 176.094 -0.362 0.000 1.064 147 V CA -1.176 60.941 62.300 -0.306 0.000 0.952 147 V CB 1.768 33.307 31.823 -0.475 0.000 1.020 147 V HN 0.638 nan 8.190 nan 0.000 0.439 148 N N 2.128 120.688 118.700 -0.235 0.000 2.549 148 N HA 0.282 4.913 4.740 -0.181 0.000 0.267 148 N C 0.189 175.633 175.510 -0.111 0.000 1.182 148 N CA -0.133 52.840 53.050 -0.128 0.000 1.019 148 N CB -0.471 37.978 38.487 -0.064 0.000 1.380 148 N HN 0.731 nan 8.380 nan 0.000 0.505 149 F N 1.814 121.778 119.950 0.022 0.000 2.128 149 F HA -0.034 4.385 4.527 -0.181 0.000 0.295 149 F C 2.100 177.905 175.800 0.008 0.000 1.100 149 F CA 0.631 58.642 58.000 0.018 0.000 1.260 149 F CB 0.108 39.129 39.000 0.034 0.000 1.009 149 F HN 0.380 nan 8.300 nan 0.000 0.476 150 K N -0.267 120.254 120.400 0.201 0.000 2.034 150 K HA -0.228 3.983 4.320 -0.181 0.000 0.214 150 K C 1.772 178.410 176.600 0.064 0.000 1.051 150 K CA 2.303 58.651 56.287 0.102 0.000 0.931 150 K CB -0.646 31.886 32.500 0.053 0.000 0.715 150 K HN 0.361 nan 8.250 nan 0.000 0.446 151 T N -3.825 110.756 114.554 0.045 0.000 3.040 151 T HA 0.443 4.684 4.350 -0.181 0.000 0.266 151 T C 0.243 174.957 174.700 0.024 0.000 1.005 151 T CA -0.080 62.036 62.100 0.027 0.000 0.906 151 T CB 1.081 69.956 68.868 0.012 0.000 1.082 151 T HN 0.105 nan 8.240 nan 0.000 0.531 152 A N 2.388 125.226 122.820 0.030 0.000 3.453 152 A HA 0.587 4.798 4.320 -0.181 0.000 0.262 152 A C -1.852 175.753 177.584 0.035 0.000 1.026 152 A CA -0.977 51.071 52.037 0.019 0.000 0.938 152 A CB 0.761 19.756 19.000 -0.008 0.000 1.246 152 A HN 0.170 nan 8.150 nan 0.000 0.546 153 P HA -0.187 nan 4.420 nan 0.000 0.215 153 P C 1.060 178.410 177.300 0.083 0.000 1.153 153 P CA 1.276 64.458 63.100 0.137 0.000 0.853 153 P CB 0.385 32.160 31.700 0.125 0.000 0.788 154 E N 0.018 120.245 120.200 0.045 0.000 2.106 154 E HA -0.191 4.051 4.350 -0.181 0.000 0.192 154 E C 2.223 178.826 176.600 0.005 0.000 0.984 154 E CA 0.904 57.320 56.400 0.025 0.000 0.806 154 E CB -0.411 29.301 29.700 0.020 0.000 0.750 154 E HN 0.407 nan 8.360 nan 0.000 0.458 155 Q N 0.292 120.089 119.800 -0.005 0.000 2.167 155 Q HA -0.085 4.146 4.340 -0.181 0.000 0.202 155 Q C 2.088 178.057 176.000 -0.052 0.000 0.970 155 Q CA 1.261 57.051 55.803 -0.023 0.000 0.855 155 Q CB 0.165 28.889 28.738 -0.023 0.000 0.911 155 Q HN 0.046 nan 8.270 nan 0.000 0.438 156 S N 0.169 115.824 115.700 -0.076 0.000 2.368 156 S HA -0.127 4.234 4.470 -0.181 0.000 0.224 156 S C 1.731 176.250 174.600 -0.135 0.000 1.029 156 S CA 1.067 59.168 58.200 -0.164 0.000 0.988 156 S CB -0.222 62.814 63.200 -0.274 0.000 0.838 156 S HN 0.370 nan 8.310 nan 0.000 0.462 157 R N 1.488 121.966 120.500 -0.036 0.000 2.082 157 R HA -0.090 4.142 4.340 -0.181 0.000 0.234 157 R C 2.107 178.383 176.300 -0.040 0.000 1.136 157 R CA 1.588 57.676 56.100 -0.019 0.000 0.935 157 R CB -0.180 30.134 30.300 0.024 0.000 0.842 157 R HN 0.263 nan 8.270 nan 0.000 0.430 158 K N 0.147 120.535 120.400 -0.021 0.000 2.103 158 K HA -0.214 3.997 4.320 -0.181 0.000 0.207 158 K C 2.119 178.714 176.600 -0.009 0.000 1.048 158 K CA 1.793 58.075 56.287 -0.008 0.000 0.930 158 K CB -0.142 32.357 32.500 -0.000 0.000 0.716 158 K HN 0.353 nan 8.250 nan 0.000 0.444 159 E N 1.031 121.210 120.200 -0.035 0.000 2.077 159 E HA -0.180 4.061 4.350 -0.181 0.000 0.193 159 E C 1.930 178.516 176.600 -0.023 0.000 0.989 159 E CA 1.028 57.416 56.400 -0.020 0.000 0.800 159 E CB 0.032 29.702 29.700 -0.049 0.000 0.746 159 E HN 0.247 nan 8.360 nan 0.000 0.452 160 I N 1.199 121.657 120.570 -0.187 0.000 2.202 160 I HA -0.257 3.804 4.170 -0.181 0.000 0.242 160 I C 2.054 178.199 176.117 0.047 0.000 1.091 160 I CA 0.760 61.898 61.300 -0.269 0.000 1.368 160 I CB -0.399 37.251 38.000 -0.583 0.000 1.058 160 I HN 0.109 nan 8.210 nan 0.000 0.410 161 N N 0.420 119.134 118.700 0.022 0.000 2.272 161 N HA -0.138 4.493 4.740 -0.181 0.000 0.185 161 N C 1.804 177.361 175.510 0.078 0.000 1.014 161 N CA 1.532 54.618 53.050 0.060 0.000 0.870 161 N CB -0.502 38.005 38.487 0.034 0.000 0.975 161 N HN 0.335 nan 8.380 nan 0.000 0.433 162 T N -0.471 114.138 114.554 0.091 0.000 2.812 162 T HA -0.102 4.139 4.350 -0.181 0.000 0.264 162 T C 1.479 176.266 174.700 0.145 0.000 1.042 162 T CA 0.630 62.786 62.100 0.094 0.000 1.140 162 T CB -0.143 68.777 68.868 0.087 0.000 0.870 162 T HN 0.407 nan 8.240 nan 0.000 0.445 163 W N 1.612 122.940 121.300 0.046 0.000 2.379 163 W HA -0.100 4.450 4.660 -0.183 0.000 0.307 163 W C 2.006 178.577 176.519 0.087 0.000 1.200 163 W CA 0.509 57.906 57.345 0.086 0.000 1.297 163 W CB -0.618 28.939 29.460 0.163 0.000 1.140 163 W HN -0.078 nan 8.180 nan 0.000 0.507 164 V N 0.818 120.843 119.914 0.185 0.000 2.469 164 V HA -0.317 3.694 4.120 -0.181 0.000 0.251 164 V C 2.244 178.280 176.094 -0.098 0.000 1.064 164 V CA 2.405 64.707 62.300 0.005 0.000 1.066 164 V CB -0.836 31.087 31.823 0.167 0.000 0.667 164 V HN 0.308 nan 8.190 nan 0.000 0.461 165 E N -0.041 120.126 120.200 -0.056 0.000 2.112 165 E HA -0.157 4.084 4.350 -0.181 0.000 0.190 165 E C 2.184 178.708 176.600 -0.127 0.000 0.979 165 E CA 0.741 57.095 56.400 -0.078 0.000 0.814 165 E CB 0.080 29.756 29.700 -0.040 0.000 0.762 165 E HN 0.570 nan 8.360 nan 0.000 0.460 166 K N -0.041 120.272 120.400 -0.145 0.000 2.296 166 K HA -0.044 4.167 4.320 -0.181 0.000 0.200 166 K C 2.099 178.566 176.600 -0.221 0.000 1.048 166 K CA 0.544 56.739 56.287 -0.153 0.000 0.966 166 K CB 0.206 32.646 32.500 -0.101 0.000 0.754 166 K HN 0.051 nan 8.250 nan 0.000 0.466 167 Q N -0.215 119.365 119.800 -0.366 0.000 2.212 167 Q HA -0.037 4.194 4.340 -0.181 0.000 0.199 167 Q C 1.463 177.368 176.000 -0.160 0.000 0.950 167 Q CA 1.255 56.837 55.803 -0.368 0.000 0.863 167 Q CB 0.276 28.575 28.738 -0.733 0.000 0.944 167 Q HN 0.338 nan 8.270 nan 0.000 0.465 168 T N -1.645 112.830 114.554 -0.131 0.000 3.287 168 T HA 0.197 4.438 4.350 -0.181 0.000 0.253 168 T C -0.019 174.586 174.700 -0.158 0.000 0.975 168 T CA -0.274 61.807 62.100 -0.032 0.000 0.912 168 T CB -0.153 68.710 68.868 -0.007 0.000 1.071 168 T HN 0.190 nan 8.240 nan 0.000 0.578 169 E N 0.883 121.005 120.200 -0.130 0.000 2.199 169 E HA -0.264 3.977 4.350 -0.181 0.000 0.208 169 E C 0.390 176.815 176.600 -0.292 0.000 1.310 169 E CA 0.408 56.696 56.400 -0.187 0.000 0.709 169 E CB -1.790 27.823 29.700 -0.145 0.000 1.127 169 E HN 0.762 nan 8.360 nan 0.000 0.354 170 S N -2.133 113.433 115.700 -0.223 0.000 2.829 170 S HA -0.285 4.076 4.470 -0.181 0.000 0.267 170 S C 1.228 175.665 174.600 -0.272 0.000 1.293 170 S CA 1.711 59.788 58.200 -0.205 0.000 1.375 170 S CB -0.507 62.591 63.200 -0.170 0.000 1.700 170 S HN 0.306 nan 8.310 nan 0.000 0.668 171 K N 0.554 120.683 120.400 -0.452 0.000 2.362 171 K HA 0.165 4.376 4.320 -0.181 0.000 0.200 171 K C 0.640 177.069 176.600 -0.285 0.000 1.046 171 K CA 0.849 56.778 56.287 -0.597 0.000 0.952 171 K CB -0.086 31.651 32.500 -1.270 0.000 0.753 171 K HN 0.603 nan 8.250 nan 0.000 0.466 172 I N 1.621 122.103 120.570 -0.147 0.000 2.563 172 I HA 0.132 4.193 4.170 -0.181 0.000 0.276 172 I C -0.254 175.857 176.117 -0.010 0.000 1.074 172 I CA -0.822 60.470 61.300 -0.013 0.000 1.124 172 I CB 1.443 39.476 38.000 0.055 0.000 1.225 172 I HN -0.257 nan 8.210 nan 0.000 0.482 173 K N 4.250 124.649 120.400 -0.002 0.000 2.177 173 K HA 0.462 4.673 4.320 -0.181 0.000 0.238 173 K C 0.559 177.178 176.600 0.032 0.000 1.015 173 K CA -0.189 56.103 56.287 0.008 0.000 0.922 173 K CB 0.584 33.082 32.500 -0.003 0.000 1.127 173 K HN 0.402 nan 8.250 nan 0.000 0.469 174 N N 1.051 119.771 118.700 0.032 0.000 2.716 174 N HA -0.234 4.397 4.740 -0.181 0.000 0.250 174 N C 0.498 176.037 175.510 0.049 0.000 1.033 174 N CA 0.907 53.979 53.050 0.038 0.000 0.727 174 N CB -1.366 37.142 38.487 0.034 0.000 0.950 174 N HN 0.584 nan 8.380 nan 0.000 0.541 175 L N -0.331 120.927 121.223 0.058 0.000 2.013 175 L HA -0.038 4.193 4.340 -0.181 0.000 0.212 175 L C 0.865 177.774 176.870 0.065 0.000 1.073 175 L CA 1.813 56.696 54.840 0.072 0.000 0.753 175 L CB 0.052 42.165 42.059 0.090 0.000 0.890 175 L HN 0.357 nan 8.230 nan 0.000 0.432 176 L N -0.050 121.206 121.223 0.055 0.000 2.289 176 L HA 0.300 4.531 4.340 -0.181 0.000 0.285 176 L C 0.557 177.450 176.870 0.038 0.000 1.049 176 L CA -0.454 54.414 54.840 0.046 0.000 0.804 176 L CB 1.264 43.347 42.059 0.040 0.000 1.195 176 L HN 0.222 nan 8.230 nan 0.000 0.428 177 S N 0.349 116.070 115.700 0.035 0.000 2.681 177 S HA 0.192 4.553 4.470 -0.181 0.000 0.270 177 S C 1.216 175.831 174.600 0.025 0.000 1.209 177 S CA -0.134 58.084 58.200 0.029 0.000 0.988 177 S CB 1.498 64.715 63.200 0.028 0.000 1.006 177 S HN 0.697 nan 8.310 nan 0.000 0.558 178 S N -0.380 115.334 115.700 0.022 0.000 2.400 178 S HA -0.205 4.156 4.470 -0.181 0.000 0.232 178 S C 1.157 175.767 174.600 0.018 0.000 1.025 178 S CA 1.598 59.810 58.200 0.021 0.000 0.993 178 S CB -0.944 62.267 63.200 0.018 0.000 0.808 178 S HN 0.852 nan 8.310 nan 0.000 0.478 179 D N 1.093 121.502 120.400 0.014 0.000 2.363 179 D HA 0.025 4.556 4.640 -0.181 0.000 0.220 179 D C 0.873 177.174 176.300 0.003 0.000 0.994 179 D CA 0.602 54.606 54.000 0.008 0.000 0.890 179 D CB -0.077 40.726 40.800 0.006 0.000 0.906 179 D HN 0.294 nan 8.370 nan 0.000 0.530 180 D N -0.613 119.792 120.400 0.008 0.000 2.348 180 D HA 0.035 4.566 4.640 -0.181 0.000 0.211 180 D C -0.189 176.105 176.300 -0.010 0.000 0.998 180 D CA 0.367 54.368 54.000 0.002 0.000 0.873 180 D CB 0.899 41.709 40.800 0.016 0.000 0.925 180 D HN 0.045 nan 8.370 nan 0.000 0.524 181 V N 1.314 121.233 119.914 0.009 0.000 2.409 181 V HA 0.342 4.353 4.120 -0.181 0.000 0.290 181 V C 0.068 176.180 176.094 0.030 0.000 1.017 181 V CA -0.803 61.512 62.300 0.024 0.000 0.841 181 V CB 2.064 33.951 31.823 0.106 0.000 1.003 181 V HN -0.210 nan 8.190 nan 0.000 0.426 182 K N 2.165 122.565 120.400 -0.001 0.000 2.331 182 K HA 0.787 4.998 4.320 -0.181 0.000 0.238 182 K C 1.219 177.838 176.600 0.032 0.000 1.058 182 K CA -0.372 55.923 56.287 0.013 0.000 0.871 182 K CB 2.092 34.587 32.500 -0.007 0.000 1.292 182 K HN 0.488 nan 8.250 nan 0.000 0.470 183 A N 0.311 123.154 122.820 0.038 0.000 2.019 183 A HA -0.125 4.086 4.320 -0.181 0.000 0.219 183 A C 1.811 179.416 177.584 0.033 0.000 1.164 183 A CA 1.972 54.041 52.037 0.053 0.000 0.644 183 A CB -0.822 18.200 19.000 0.037 0.000 0.805 183 A HN 0.750 nan 8.150 nan 0.000 0.449 184 T N 0.594 115.147 114.554 -0.001 0.000 2.701 184 T HA -0.067 4.175 4.350 -0.181 0.000 0.263 184 T C 1.267 175.928 174.700 -0.065 0.000 1.040 184 T CA 1.393 63.482 62.100 -0.019 0.000 1.147 184 T CB -1.061 67.792 68.868 -0.025 0.000 0.865 184 T HN 0.800 nan 8.240 nan 0.000 0.426 185 T N 1.446 115.905 114.554 -0.158 0.000 2.657 185 T HA -0.094 4.147 4.350 -0.181 0.000 0.245 185 T C 0.805 175.226 174.700 -0.465 0.000 1.021 185 T CA 0.456 62.317 62.100 -0.399 0.000 1.155 185 T CB 0.323 68.784 68.868 -0.679 0.000 1.022 185 T HN 0.375 nan 8.240 nan 0.000 0.477 186 R N 1.629 121.918 120.500 -0.351 0.000 2.243 186 R HA 0.395 4.626 4.340 -0.181 0.000 0.193 186 R C -0.147 176.072 176.300 -0.134 0.000 0.933 186 R CA -0.383 55.667 56.100 -0.082 0.000 1.105 186 R CB 0.275 30.629 30.300 0.090 0.000 1.169 186 R HN 0.508 nan 8.270 nan 0.000 0.599 187 L N 1.265 122.340 121.223 -0.247 0.000 2.436 187 L HA 0.490 4.722 4.340 -0.181 0.000 0.268 187 L C -1.717 175.072 176.870 -0.134 0.000 0.974 187 L CA -0.794 53.953 54.840 -0.154 0.000 0.826 187 L CB 2.018 43.923 42.059 -0.256 0.000 1.291 187 L HN -0.090 nan 8.230 nan 0.000 0.406 188 I N 6.021 126.608 120.570 0.029 0.000 2.410 188 I HA 0.317 4.378 4.170 -0.181 0.000 0.286 188 I C -0.661 175.530 176.117 0.123 0.000 1.009 188 I CA -0.684 60.664 61.300 0.080 0.000 1.111 188 I CB 1.591 39.692 38.000 0.169 0.000 1.262 188 I HN 0.518 nan 8.210 nan 0.000 0.443 189 L N 9.435 130.700 121.223 0.069 0.000 2.288 189 L HA 0.386 4.617 4.340 -0.181 0.000 0.283 189 L C -0.026 176.924 176.870 0.133 0.000 1.072 189 L CA -0.376 54.508 54.840 0.072 0.000 0.862 189 L CB 0.663 42.729 42.059 0.011 0.000 1.245 189 L HN 0.379 nan 8.230 nan 0.000 0.432 190 V N 3.282 123.315 119.914 0.198 0.000 2.607 190 V HA 0.685 4.696 4.120 -0.181 0.000 0.289 190 V C -0.356 175.877 176.094 0.230 0.000 1.053 190 V CA -0.167 62.271 62.300 0.230 0.000 0.996 190 V CB 1.262 33.269 31.823 0.306 0.000 0.995 190 V HN 1.005 nan 8.190 nan 0.000 0.476 191 N N 2.673 121.510 118.700 0.228 0.000 2.664 191 N HA 0.723 5.354 4.740 -0.181 0.000 0.268 191 N C -0.801 174.847 175.510 0.231 0.000 1.222 191 N CA -0.228 52.971 53.050 0.247 0.000 0.805 191 N CB 1.703 40.339 38.487 0.248 0.000 1.399 191 N HN 1.101 nan 8.380 nan 0.000 0.547 192 A N 1.902 124.832 122.820 0.183 0.000 2.346 192 A HA 0.922 5.133 4.320 -0.181 0.000 0.313 192 A C -0.874 176.829 177.584 0.199 0.000 1.140 192 A CA -0.904 51.201 52.037 0.113 0.000 0.826 192 A CB 1.223 20.289 19.000 0.110 0.000 1.332 192 A HN 0.736 nan 8.150 nan 0.000 0.457 193 I N -0.242 120.484 120.570 0.261 0.000 2.715 193 I HA 0.367 4.428 4.170 -0.181 0.000 0.288 193 I C -2.137 174.297 176.117 0.529 0.000 1.371 193 I CA -0.403 61.136 61.300 0.399 0.000 1.056 193 I CB 1.697 39.977 38.000 0.466 0.000 1.339 193 I HN 0.808 nan 8.210 nan 0.000 0.425 194 Y N 7.977 128.481 120.300 0.340 0.000 2.335 194 Y HA 0.549 4.990 4.550 -0.182 0.000 0.338 194 Y C -1.693 174.445 175.900 0.397 0.000 0.977 194 Y CA -0.796 57.492 58.100 0.313 0.000 1.114 194 Y CB 1.399 39.912 38.460 0.089 0.000 1.182 194 Y HN 0.512 nan 8.280 nan 0.000 0.463 195 F N 7.082 126.840 119.950 -0.320 0.000 2.404 195 F HA 0.526 4.946 4.527 -0.179 0.000 0.354 195 F C -1.107 174.280 175.800 -0.689 0.000 1.122 195 F CA -0.829 56.959 58.000 -0.352 0.000 1.080 195 F CB 0.775 39.649 39.000 -0.210 0.000 1.131 195 F HN 0.432 nan 8.300 nan 0.000 0.471 196 K N 5.252 124.997 120.400 -1.091 0.000 2.413 196 K HA 0.832 5.043 4.320 -0.181 0.000 0.257 196 K C -1.407 174.575 176.600 -1.029 0.000 0.946 196 K CA -0.800 54.928 56.287 -0.932 0.000 0.823 196 K CB 1.670 33.864 32.500 -0.510 0.000 1.109 196 K HN 0.745 nan 8.250 nan 0.000 0.427 197 A N 2.668 124.896 122.820 -0.986 0.000 2.605 197 A HA 0.391 4.602 4.320 -0.181 0.000 0.294 197 A C -1.668 175.696 177.584 -0.366 0.000 1.062 197 A CA -0.733 50.883 52.037 -0.702 0.000 0.682 197 A CB 1.582 19.913 19.000 -1.114 0.000 1.278 197 A HN 0.700 nan 8.150 nan 0.000 0.410 198 E N 0.773 120.908 120.200 -0.110 0.000 2.195 198 E HA 0.438 4.679 4.350 -0.181 0.000 0.271 198 E C -1.061 175.624 176.600 0.142 0.000 0.923 198 E CA -0.652 55.732 56.400 -0.028 0.000 0.790 198 E CB 0.970 30.673 29.700 0.004 0.000 1.155 198 E HN 0.619 nan 8.360 nan 0.000 0.402 199 W N 2.277 123.653 121.300 0.127 0.000 2.170 199 W HA -0.012 4.538 4.660 -0.182 0.000 0.342 199 W C 1.562 178.068 176.519 -0.020 0.000 1.294 199 W CA -0.276 57.057 57.345 -0.020 0.000 1.246 199 W CB 0.570 29.983 29.460 -0.078 0.000 1.156 199 W HN 0.757 nan 8.180 nan 0.000 0.572 200 E N 1.204 121.561 120.200 0.261 0.000 2.047 200 E HA -0.108 4.133 4.350 -0.181 0.000 0.191 200 E C -0.075 176.539 176.600 0.024 0.000 0.987 200 E CA 1.213 57.676 56.400 0.105 0.000 0.799 200 E CB -0.067 29.665 29.700 0.053 0.000 0.752 200 E HN 0.115 nan 8.360 nan 0.000 0.449 201 V N 2.684 122.580 119.914 -0.031 0.000 2.378 201 V HA 0.278 4.289 4.120 -0.181 0.000 0.288 201 V C -0.391 175.586 176.094 -0.194 0.000 1.016 201 V CA -0.883 61.327 62.300 -0.150 0.000 0.840 201 V CB 1.330 32.980 31.823 -0.289 0.000 0.994 201 V HN 0.199 nan 8.190 nan 0.000 0.431 202 K N 3.522 123.859 120.400 -0.106 0.000 2.123 202 K HA 0.715 4.926 4.320 -0.181 0.000 0.248 202 K C -0.781 175.706 176.600 -0.188 0.000 0.969 202 K CA -0.674 55.592 56.287 -0.034 0.000 0.882 202 K CB 1.365 33.991 32.500 0.210 0.000 1.080 202 K HN 0.263 nan 8.250 nan 0.000 0.441 203 F N 0.795 120.708 119.950 -0.062 0.000 2.440 203 F HA 0.076 4.494 4.527 -0.182 0.000 0.323 203 F C 0.925 176.693 175.800 -0.053 0.000 1.192 203 F CA -0.225 57.711 58.000 -0.107 0.000 1.252 203 F CB 0.522 39.452 39.000 -0.115 0.000 1.214 203 F HN 0.276 nan 8.300 nan 0.000 0.578 204 Q N 1.117 120.994 119.800 0.129 0.000 2.314 204 Q HA 0.374 4.605 4.340 -0.181 0.000 0.259 204 Q C 0.834 176.885 176.000 0.084 0.000 0.951 204 Q CA -0.238 55.606 55.803 0.069 0.000 0.909 204 Q CB 1.547 30.295 28.738 0.016 0.000 1.236 204 Q HN 0.838 nan 8.270 nan 0.000 0.444 205 A N 3.732 126.594 122.820 0.070 0.000 1.927 205 A HA -0.272 3.939 4.320 -0.181 0.000 0.220 205 A C 1.712 179.327 177.584 0.051 0.000 1.185 205 A CA 2.157 54.227 52.037 0.056 0.000 0.639 205 A CB -0.301 18.724 19.000 0.043 0.000 0.820 205 A HN 0.804 nan 8.150 nan 0.000 0.451 206 E N 0.320 120.549 120.200 0.049 0.000 2.265 206 E HA -0.192 4.049 4.350 -0.181 0.000 0.196 206 E C 1.334 177.974 176.600 0.067 0.000 0.996 206 E CA 1.501 57.930 56.400 0.049 0.000 0.832 206 E CB -0.336 29.388 29.700 0.040 0.000 0.756 206 E HN 0.674 nan 8.360 nan 0.000 0.491 207 K N 0.614 121.067 120.400 0.088 0.000 2.404 207 K HA 0.114 4.325 4.320 -0.181 0.000 0.194 207 K C 0.113 176.800 176.600 0.146 0.000 1.023 207 K CA 0.113 56.484 56.287 0.141 0.000 1.094 207 K CB 0.439 33.049 32.500 0.185 0.000 0.841 207 K HN -0.016 nan 8.250 nan 0.000 0.523 208 T N 1.932 116.540 114.554 0.091 0.000 2.814 208 T HA 0.136 4.377 4.350 -0.181 0.000 0.297 208 T C 0.052 174.785 174.700 0.056 0.000 0.956 208 T CA -0.169 61.967 62.100 0.059 0.000 1.123 208 T CB 0.973 69.849 68.868 0.014 0.000 0.902 208 T HN 0.208 nan 8.240 nan 0.000 0.528 209 S N 2.880 118.615 115.700 0.059 0.000 2.607 209 S HA 0.638 4.999 4.470 -0.181 0.000 0.273 209 S C -0.785 173.842 174.600 0.045 0.000 1.148 209 S CA -1.136 57.093 58.200 0.048 0.000 0.833 209 S CB 1.076 64.306 63.200 0.050 0.000 1.130 209 S HN 0.418 nan 8.310 nan 0.000 0.470 210 I N 2.465 123.058 120.570 0.038 0.000 2.471 210 I HA 0.384 4.445 4.170 -0.181 0.000 0.286 210 I C 0.075 176.217 176.117 0.042 0.000 1.079 210 I CA 0.409 61.733 61.300 0.041 0.000 1.398 210 I CB 0.145 38.166 38.000 0.035 0.000 1.403 210 I HN 0.657 nan 8.210 nan 0.000 0.530 211 Q N 7.367 127.201 119.800 0.058 0.000 2.418 211 Q HA 0.462 4.694 4.340 -0.181 0.000 0.282 211 Q C -2.566 173.486 176.000 0.087 0.000 1.044 211 Q CA -1.705 54.130 55.803 0.054 0.000 0.813 211 Q CB 2.847 31.611 28.738 0.042 0.000 1.428 211 Q HN 0.321 nan 8.270 nan 0.000 0.402 212 P HA 0.194 nan 4.420 nan 0.000 0.276 212 P C -0.918 176.475 177.300 0.156 0.000 1.235 212 P CA -0.038 63.122 63.100 0.100 0.000 0.772 212 P CB 0.186 31.915 31.700 0.048 0.000 0.871 213 F N 4.217 124.205 119.950 0.063 0.000 2.402 213 F HA 0.390 4.807 4.527 -0.182 0.000 0.355 213 F C 0.541 176.391 175.800 0.082 0.000 1.123 213 F CA -1.084 56.974 58.000 0.096 0.000 1.021 213 F CB 1.268 40.356 39.000 0.146 0.000 1.160 213 F HN 0.123 nan 8.300 nan 0.000 0.451 214 R N 6.570 126.944 120.500 -0.211 0.000 2.291 214 R HA 0.161 4.392 4.340 -0.181 0.000 0.333 214 R C 0.566 176.840 176.300 -0.043 0.000 1.082 214 R CA -0.369 55.674 56.100 -0.095 0.000 0.948 214 R CB 0.646 30.874 30.300 -0.120 0.000 1.009 214 R HN 0.760 nan 8.270 nan 0.000 0.460 215 L N 1.276 122.579 121.223 0.133 0.000 1.973 215 L HA -0.081 4.150 4.340 -0.181 0.000 0.208 215 L C 1.347 178.259 176.870 0.071 0.000 1.073 215 L CA 1.765 56.697 54.840 0.154 0.000 0.746 215 L CB -0.368 41.766 42.059 0.125 0.000 0.891 215 L HN 0.517 nan 8.230 nan 0.000 0.433 216 S N -2.075 113.650 115.700 0.041 0.000 2.753 216 S HA 0.251 4.612 4.470 -0.181 0.000 0.302 216 S C 1.079 175.676 174.600 -0.006 0.000 1.104 216 S CA -0.527 57.684 58.200 0.018 0.000 0.968 216 S CB 1.046 64.256 63.200 0.016 0.000 1.278 216 S HN 0.110 nan 8.310 nan 0.000 0.549 217 K N 0.456 120.847 120.400 -0.015 0.000 2.116 217 K HA 0.063 4.274 4.320 -0.181 0.000 0.203 217 K C 1.664 178.251 176.600 -0.022 0.000 1.052 217 K CA 1.153 57.422 56.287 -0.031 0.000 0.952 217 K CB -0.152 32.328 32.500 -0.033 0.000 0.729 217 K HN 0.483 nan 8.250 nan 0.000 0.446 218 N N 0.940 119.634 118.700 -0.010 0.000 2.220 218 N HA -0.051 4.580 4.740 -0.181 0.000 0.182 218 N C 0.131 175.643 175.510 0.002 0.000 1.023 218 N CA 0.873 53.920 53.050 -0.005 0.000 0.856 218 N CB 0.178 38.664 38.487 -0.002 0.000 0.997 218 N HN 0.068 nan 8.380 nan 0.000 0.429 219 K N 1.139 121.546 120.400 0.011 0.000 2.138 219 K HA 0.390 4.601 4.320 -0.181 0.000 0.263 219 K C -0.072 176.550 176.600 0.037 0.000 0.965 219 K CA -0.438 55.863 56.287 0.023 0.000 0.868 219 K CB 1.827 34.343 32.500 0.026 0.000 1.083 219 K HN 0.109 nan 8.250 nan 0.000 0.443 220 S N 1.496 117.226 115.700 0.049 0.000 2.685 220 S HA 0.611 4.972 4.470 -0.181 0.000 0.282 220 S C -1.293 173.367 174.600 0.100 0.000 1.159 220 S CA -0.969 57.281 58.200 0.082 0.000 0.833 220 S CB 2.109 65.344 63.200 0.058 0.000 1.151 220 S HN 0.575 nan 8.310 nan 0.000 0.485 221 K N 0.483 120.973 120.400 0.150 0.000 2.543 221 K HA 0.580 4.791 4.320 -0.181 0.000 0.255 221 K C -3.278 173.410 176.600 0.147 0.000 0.934 221 K CA -1.850 54.513 56.287 0.126 0.000 0.810 221 K CB 2.092 34.659 32.500 0.111 0.000 1.315 221 K HN 0.424 nan 8.250 nan 0.000 0.433 222 P HA 0.244 nan 4.420 nan 0.000 0.274 222 P C -1.236 176.122 177.300 0.097 0.000 1.231 222 P CA -0.584 62.574 63.100 0.097 0.000 0.790 222 P CB 1.019 32.756 31.700 0.063 0.000 0.951 223 V N 1.341 121.318 119.914 0.104 0.000 3.178 223 V HA 0.268 4.279 4.120 -0.181 0.000 0.302 223 V C -0.290 175.846 176.094 0.070 0.000 1.262 223 V CA -1.011 61.341 62.300 0.087 0.000 1.030 223 V CB 2.379 34.270 31.823 0.114 0.000 1.074 223 V HN 0.366 nan 8.190 nan 0.000 0.438 224 K N 2.335 122.759 120.400 0.041 0.000 2.378 224 K HA 0.352 4.563 4.320 -0.181 0.000 0.288 224 K C -0.543 176.066 176.600 0.015 0.000 1.057 224 K CA -0.127 56.173 56.287 0.022 0.000 0.971 224 K CB 0.491 32.990 32.500 -0.002 0.000 0.975 224 K HN 0.502 nan 8.250 nan 0.000 0.475 225 M N 5.071 124.692 119.600 0.036 0.000 2.088 225 M HA 0.251 4.622 4.480 -0.181 0.000 0.346 225 M C -0.785 175.521 176.300 0.009 0.000 1.111 225 M CA -0.062 55.265 55.300 0.045 0.000 1.017 225 M CB 0.822 33.487 32.600 0.108 0.000 1.568 225 M HN 0.490 nan 8.290 nan 0.000 0.445 226 M N 4.021 123.542 119.600 -0.132 0.000 2.247 226 M HA 0.376 4.747 4.480 -0.181 0.000 0.326 226 M C -1.082 175.182 176.300 -0.061 0.000 1.134 226 M CA -0.299 54.853 55.300 -0.246 0.000 1.136 226 M CB 1.008 33.123 32.600 -0.807 0.000 1.454 226 M HN 0.686 nan 8.290 nan 0.000 0.467 227 Y N 2.420 122.708 120.300 -0.020 0.000 2.552 227 Y HA 0.687 5.128 4.550 -0.182 0.000 0.337 227 Y C -1.619 174.391 175.900 0.184 0.000 1.094 227 Y CA -1.420 56.698 58.100 0.030 0.000 1.028 227 Y CB 1.635 40.014 38.460 -0.134 0.000 1.321 227 Y HN 0.775 nan 8.280 nan 0.000 0.456 228 M N 3.925 122.949 119.600 -0.960 0.000 2.534 228 M HA 0.644 5.016 4.480 -0.181 0.000 0.280 228 M C -2.202 173.571 176.300 -0.877 0.000 1.217 228 M CA -0.890 53.822 55.300 -0.981 0.000 0.893 228 M CB 2.613 34.847 32.600 -0.610 0.000 1.730 228 M HN 0.648 nan 8.290 nan 0.000 0.483 229 R N 1.887 122.038 120.500 -0.583 0.000 2.246 229 R HA 0.603 4.834 4.340 -0.181 0.000 0.332 229 R C -1.398 174.781 176.300 -0.202 0.000 0.974 229 R CA -0.425 55.534 56.100 -0.234 0.000 0.837 229 R CB 0.946 31.194 30.300 -0.088 0.000 1.145 229 R HN 0.713 nan 8.270 nan 0.000 0.467 230 D N 0.658 120.968 120.400 -0.150 0.000 2.671 230 D HA 0.161 4.692 4.640 -0.181 0.000 0.273 230 D C -1.030 175.109 176.300 -0.268 0.000 1.264 230 D CA -0.394 53.456 54.000 -0.250 0.000 0.788 230 D CB 2.647 43.218 40.800 -0.381 0.000 1.324 230 D HN 0.186 nan 8.370 nan 0.000 0.424 231 T N 1.351 115.622 114.554 -0.471 0.000 2.806 231 T HA 0.567 4.808 4.350 -0.181 0.000 0.290 231 T C -0.622 173.625 174.700 -0.756 0.000 0.966 231 T CA 0.052 61.904 62.100 -0.414 0.000 1.060 231 T CB 0.039 68.727 68.868 -0.300 0.000 0.927 231 T HN 0.122 nan 8.240 nan 0.000 0.485 232 F N 2.864 122.701 119.950 -0.187 0.000 2.626 232 F HA 0.438 4.857 4.527 -0.181 0.000 0.311 232 F C -2.410 173.298 175.800 -0.155 0.000 1.088 232 F CA -2.772 55.100 58.000 -0.214 0.000 0.949 232 F CB 1.714 40.526 39.000 -0.313 0.000 1.322 232 F HN 0.290 nan 8.300 nan 0.000 0.461 233 P HA 0.214 nan 4.420 nan 0.000 0.271 233 P C -1.185 176.143 177.300 0.046 0.000 1.233 233 P CA 0.083 63.210 63.100 0.045 0.000 0.764 233 P CB 0.691 32.420 31.700 0.048 0.000 0.825 234 V N 5.149 125.098 119.914 0.059 0.000 2.686 234 V HA 0.355 4.366 4.120 -0.181 0.000 0.306 234 V C -0.449 175.693 176.094 0.080 0.000 1.065 234 V CA -0.745 61.599 62.300 0.072 0.000 0.894 234 V CB 2.178 34.045 31.823 0.075 0.000 1.004 234 V HN 0.299 nan 8.190 nan 0.000 0.424 235 L N 6.252 127.529 121.223 0.091 0.000 2.296 235 L HA 0.658 4.889 4.340 -0.181 0.000 0.286 235 L C -0.485 176.329 176.870 -0.093 0.000 1.023 235 L CA 0.054 54.906 54.840 0.020 0.000 0.812 235 L CB 1.316 43.408 42.059 0.055 0.000 1.223 235 L HN 0.587 nan 8.230 nan 0.000 0.421 236 I N 6.575 127.068 120.570 -0.129 0.000 2.377 236 I HA 0.242 4.304 4.170 -0.181 0.000 0.282 236 I C -0.235 175.700 176.117 -0.303 0.000 1.091 236 I CA -0.204 60.981 61.300 -0.193 0.000 1.207 236 I CB 0.583 38.524 38.000 -0.099 0.000 1.429 236 I HN 0.465 nan 8.210 nan 0.000 0.491 237 M N 4.997 124.246 119.600 -0.585 0.000 2.974 237 M HA 0.155 4.526 4.480 -0.181 0.000 0.301 237 M C 1.157 177.201 176.300 -0.427 0.000 1.409 237 M CA 0.367 55.284 55.300 -0.638 0.000 1.515 237 M CB -0.180 31.687 32.600 -1.221 0.000 1.163 237 M HN 0.527 nan 8.290 nan 0.000 0.520 238 E N 1.332 121.392 120.200 -0.233 0.000 2.072 238 E HA -0.169 4.073 4.350 -0.181 0.000 0.191 238 E C 1.336 177.883 176.600 -0.090 0.000 0.985 238 E CA 1.198 57.515 56.400 -0.139 0.000 0.801 238 E CB 0.233 29.878 29.700 -0.092 0.000 0.750 238 E HN 0.583 nan 8.360 nan 0.000 0.452 239 K N 0.023 120.379 120.400 -0.073 0.000 2.209 239 K HA -0.085 4.127 4.320 -0.181 0.000 0.204 239 K C 1.743 178.348 176.600 0.008 0.000 1.048 239 K CA 0.964 57.239 56.287 -0.021 0.000 0.940 239 K CB -0.000 32.501 32.500 0.001 0.000 0.729 239 K HN 0.078 nan 8.250 nan 0.000 0.451 240 M N 0.393 119.991 119.600 -0.003 0.000 2.356 240 M HA 0.088 4.459 4.480 -0.181 0.000 0.262 240 M C -0.958 175.433 176.300 0.153 0.000 1.097 240 M CA 0.097 55.457 55.300 0.100 0.000 0.991 240 M CB 0.427 33.138 32.600 0.185 0.000 1.450 240 M HN 0.008 nan 8.290 nan 0.000 0.495 241 N N 1.221 119.949 118.700 0.047 0.000 2.708 241 N HA -0.215 4.416 4.740 -0.181 0.000 0.255 241 N C -1.195 174.410 175.510 0.159 0.000 1.046 241 N CA 1.434 54.515 53.050 0.052 0.000 0.715 241 N CB -1.462 37.053 38.487 0.046 0.000 0.895 241 N HN 0.619 nan 8.380 nan 0.000 0.545 242 F N -2.580 117.309 119.950 -0.102 0.000 2.817 242 F HA 0.707 5.126 4.527 -0.180 0.000 0.317 242 F C -1.351 174.392 175.800 -0.094 0.000 1.168 242 F CA -1.270 56.673 58.000 -0.094 0.000 0.911 242 F CB 1.335 40.276 39.000 -0.099 0.000 1.337 242 F HN -0.173 nan 8.300 nan 0.000 0.464 243 K N 1.969 122.359 120.400 -0.016 0.000 2.469 243 K HA 0.640 4.851 4.320 -0.181 0.000 0.254 243 K C -1.672 175.118 176.600 0.317 0.000 0.939 243 K CA -0.937 55.318 56.287 -0.054 0.000 0.812 243 K CB 2.818 35.305 32.500 -0.022 0.000 1.301 243 K HN 0.859 nan 8.250 nan 0.000 0.433 244 M N 3.600 123.389 119.600 0.315 0.000 2.464 244 M HA 0.517 4.888 4.480 -0.181 0.000 0.308 244 M C -1.696 174.787 176.300 0.305 0.000 1.127 244 M CA -0.925 54.647 55.300 0.454 0.000 0.913 244 M CB 1.611 34.523 32.600 0.520 0.000 1.689 244 M HN 0.755 nan 8.290 nan 0.000 0.445 245 I N 2.486 123.137 120.570 0.135 0.000 2.603 245 I HA 0.417 4.478 4.170 -0.181 0.000 0.300 245 I C -1.025 174.946 176.117 -0.243 0.000 1.017 245 I CA -0.373 60.786 61.300 -0.235 0.000 1.098 245 I CB 1.941 39.369 38.000 -0.952 0.000 1.279 245 I HN 0.733 nan 8.210 nan 0.000 0.437 246 E N 7.375 127.378 120.200 -0.328 0.000 2.145 246 E HA 0.413 4.654 4.350 -0.181 0.000 0.270 246 E C -1.688 174.636 176.600 -0.460 0.000 0.906 246 E CA -0.625 55.414 56.400 -0.601 0.000 0.761 246 E CB 1.164 30.536 29.700 -0.548 0.000 1.116 246 E HN 0.545 nan 8.360 nan 0.000 0.408 247 L N 6.812 127.716 121.223 -0.533 0.000 2.335 247 L HA 0.413 4.644 4.340 -0.181 0.000 0.268 247 L C -2.325 174.423 176.870 -0.204 0.000 1.037 247 L CA -2.216 52.339 54.840 -0.476 0.000 0.895 247 L CB 0.978 42.545 42.059 -0.820 0.000 1.266 247 L HN 0.345 nan 8.230 nan 0.000 0.439 248 P HA 0.119 nan 4.420 nan 0.000 0.271 248 P C -0.784 176.579 177.300 0.104 0.000 1.216 248 P CA 0.146 63.261 63.100 0.025 0.000 0.776 248 P CB 0.492 32.214 31.700 0.037 0.000 0.881 249 Y N 0.066 120.503 120.300 0.228 0.000 2.378 249 Y HA 0.204 4.644 4.550 -0.182 0.000 0.351 249 Y C 0.892 176.872 175.900 0.133 0.000 1.351 249 Y CA -0.748 57.463 58.100 0.185 0.000 1.616 249 Y CB 0.070 38.579 38.460 0.082 0.000 1.622 249 Y HN 0.029 nan 8.280 nan 0.000 0.568 250 V N 1.650 121.732 119.914 0.280 0.000 2.617 250 V HA -0.077 3.934 4.120 -0.181 0.000 0.304 250 V C 0.391 176.576 176.094 0.152 0.000 1.040 250 V CA -0.286 62.117 62.300 0.171 0.000 1.149 250 V CB -0.038 31.862 31.823 0.128 0.000 0.914 250 V HN 0.790 nan 8.190 nan 0.000 0.487 251 K N 2.376 122.839 120.400 0.104 0.000 3.426 251 K HA -0.274 3.937 4.320 -0.181 0.000 0.315 251 K C 0.992 177.646 176.600 0.089 0.000 1.293 251 K CA 1.108 57.447 56.287 0.086 0.000 0.955 251 K CB -0.926 31.629 32.500 0.091 0.000 1.238 251 K HN 0.806 nan 8.250 nan 0.000 0.441 252 R N -0.138 120.428 120.500 0.109 0.000 3.651 252 R HA -0.268 3.963 4.340 -0.181 0.000 0.292 252 R C 0.360 176.715 176.300 0.091 0.000 1.161 252 R CA 1.523 57.683 56.100 0.099 0.000 0.787 252 R CB -1.195 29.139 30.300 0.056 0.000 1.249 252 R HN 0.531 nan 8.270 nan 0.000 0.476 253 E N -0.392 119.879 120.200 0.118 0.000 2.107 253 E HA -0.070 4.171 4.350 -0.181 0.000 0.191 253 E C 0.074 176.657 176.600 -0.029 0.000 0.982 253 E CA 0.959 57.404 56.400 0.077 0.000 0.809 253 E CB 0.081 29.916 29.700 0.225 0.000 0.756 253 E HN 0.136 nan 8.360 nan 0.000 0.459 254 L N -0.396 120.858 121.223 0.051 0.000 2.341 254 L HA 0.378 4.609 4.340 -0.181 0.000 0.267 254 L C -0.611 176.467 176.870 0.347 0.000 1.009 254 L CA -0.366 54.521 54.840 0.077 0.000 0.819 254 L CB 2.395 44.396 42.059 -0.098 0.000 1.323 254 L HN -0.234 nan 8.230 nan 0.000 0.425 255 S N 1.855 117.756 115.700 0.335 0.000 2.564 255 S HA 0.682 5.043 4.470 -0.181 0.000 0.274 255 S C -1.084 173.657 174.600 0.235 0.000 1.124 255 S CA -0.635 57.691 58.200 0.210 0.000 0.869 255 S CB 2.091 65.226 63.200 -0.109 0.000 1.105 255 S HN 0.610 nan 8.310 nan 0.000 0.472 256 M N 2.954 122.601 119.600 0.079 0.000 2.167 256 M HA 0.579 4.950 4.480 -0.181 0.000 0.333 256 M C -2.046 174.132 176.300 -0.203 0.000 1.030 256 M CA -0.469 54.904 55.300 0.121 0.000 0.963 256 M CB 0.270 33.077 32.600 0.346 0.000 1.589 256 M HN 0.550 nan 8.290 nan 0.000 0.431 257 F N 5.451 125.214 119.950 -0.310 0.000 2.404 257 F HA 0.557 4.977 4.527 -0.178 0.000 0.339 257 F C -0.235 175.528 175.800 -0.061 0.000 1.105 257 F CA -0.375 57.439 58.000 -0.310 0.000 1.087 257 F CB 1.190 39.798 39.000 -0.653 0.000 1.143 257 F HN 0.430 nan 8.300 nan 0.000 0.491 258 I N 4.591 125.299 120.570 0.230 0.000 2.418 258 I HA 0.287 4.348 4.170 -0.181 0.000 0.287 258 I C -1.307 175.072 176.117 0.435 0.000 1.008 258 I CA -0.732 60.785 61.300 0.361 0.000 1.104 258 I CB 1.568 39.688 38.000 0.201 0.000 1.264 258 I HN 0.275 nan 8.210 nan 0.000 0.438 259 L N 7.407 128.905 121.223 0.459 0.000 2.264 259 L HA 0.448 4.679 4.340 -0.181 0.000 0.287 259 L C -0.383 176.670 176.870 0.304 0.000 1.039 259 L CA 0.019 55.091 54.840 0.386 0.000 0.829 259 L CB 0.583 42.755 42.059 0.188 0.000 1.211 259 L HN 0.440 nan 8.230 nan 0.000 0.427 260 L N 6.142 127.539 121.223 0.291 0.000 2.257 260 L HA 0.463 4.694 4.340 -0.181 0.000 0.290 260 L C -1.925 175.072 176.870 0.212 0.000 1.044 260 L CA -1.817 53.099 54.840 0.127 0.000 0.810 260 L CB 1.842 43.798 42.059 -0.173 0.000 1.193 260 L HN 0.329 nan 8.230 nan 0.000 0.425 261 P HA -0.047 nan 4.420 nan 0.000 0.264 261 P C -0.057 177.354 177.300 0.185 0.000 1.193 261 P CA -0.092 63.130 63.100 0.204 0.000 0.763 261 P CB 0.799 32.592 31.700 0.155 0.000 0.810 262 D N 0.843 121.295 120.400 0.086 0.000 2.276 262 D HA -0.186 4.345 4.640 -0.181 0.000 0.200 262 D C 0.592 176.833 176.300 -0.098 0.000 1.004 262 D CA 1.959 55.951 54.000 -0.013 0.000 0.898 262 D CB 0.133 40.912 40.800 -0.035 0.000 0.906 262 D HN 0.513 nan 8.370 nan 0.000 0.457 263 D N -2.851 117.458 120.400 -0.152 0.000 2.804 263 D HA 0.157 4.688 4.640 -0.181 0.000 0.309 263 D C -1.283 174.844 176.300 -0.289 0.000 1.311 263 D CA -0.660 53.111 54.000 -0.381 0.000 0.765 263 D CB 0.604 41.252 40.800 -0.255 0.000 1.293 263 D HN -0.246 nan 8.370 nan 0.000 0.434 264 I N 2.029 122.405 120.570 -0.323 0.000 2.389 264 I HA 0.173 4.234 4.170 -0.181 0.000 0.295 264 I C 0.432 176.492 176.117 -0.095 0.000 1.117 264 I CA 0.102 61.310 61.300 -0.152 0.000 1.317 264 I CB 0.202 38.122 38.000 -0.133 0.000 1.431 264 I HN 0.019 nan 8.210 nan 0.000 0.521 265 K N 4.658 125.025 120.400 -0.054 0.000 2.861 265 K HA 0.391 4.602 4.320 -0.181 0.000 0.210 265 K C -0.702 175.889 176.600 -0.014 0.000 1.112 265 K CA -0.206 56.060 56.287 -0.035 0.000 1.076 265 K CB 0.363 32.846 32.500 -0.029 0.000 0.853 265 K HN 0.423 nan 8.250 nan 0.000 0.463 266 D N -1.145 119.248 120.400 -0.010 0.000 2.552 266 D HA 0.251 4.782 4.640 -0.181 0.000 0.239 266 D C 0.855 177.157 176.300 0.004 0.000 1.139 266 D CA -0.600 53.403 54.000 0.005 0.000 0.914 266 D CB 1.941 42.752 40.800 0.019 0.000 1.461 266 D HN 0.114 nan 8.370 nan 0.000 0.462 267 G N -0.636 108.170 108.800 0.009 0.000 2.679 267 G HA2 -0.095 3.756 3.960 -0.181 0.000 0.212 267 G HA3 -0.095 3.756 3.960 -0.181 0.000 0.212 267 G C 0.879 175.786 174.900 0.012 0.000 1.137 267 G CA 1.540 46.645 45.100 0.008 0.000 0.787 267 G HN 0.433 nan 8.290 nan 0.000 0.534 268 T N -1.459 113.107 114.554 0.020 0.000 3.025 268 T HA 0.043 4.284 4.350 -0.181 0.000 0.142 268 T C 2.423 177.145 174.700 0.036 0.000 0.865 268 T CA 1.596 63.712 62.100 0.027 0.000 0.837 268 T CB -0.148 68.739 68.868 0.031 0.000 1.934 268 T HN 0.121 nan 8.240 nan 0.000 0.331 269 T N -1.586 113.000 114.554 0.054 0.000 3.031 269 T HA 0.438 4.679 4.350 -0.181 0.000 0.254 269 T C 1.806 176.555 174.700 0.083 0.000 1.060 269 T CA 1.389 63.536 62.100 0.078 0.000 1.135 269 T CB -0.169 68.761 68.868 0.105 0.000 0.896 269 T HN 1.504 nan 8.240 nan 0.000 0.472 270 G N 1.046 109.884 108.800 0.063 0.000 2.195 270 G HA2 -0.183 3.668 3.960 -0.181 0.000 0.224 270 G HA3 -0.183 3.668 3.960 -0.181 0.000 0.224 270 G C 0.631 175.565 174.900 0.057 0.000 0.990 270 G CA 0.176 45.308 45.100 0.053 0.000 0.639 270 G HN 0.526 nan 8.290 nan 0.000 0.514 271 L N 0.694 121.954 121.223 0.062 0.000 2.607 271 L HA 0.298 4.529 4.340 -0.181 0.000 0.228 271 L C 2.236 179.122 176.870 0.027 0.000 1.123 271 L CA 0.396 55.239 54.840 0.004 0.000 0.890 271 L CB -0.061 42.008 42.059 0.017 0.000 1.103 271 L HN 0.275 nan 8.230 nan 0.000 0.468 272 E N 0.304 120.538 120.200 0.057 0.000 2.219 272 E HA -0.301 3.940 4.350 -0.181 0.000 0.198 272 E C 1.892 178.528 176.600 0.061 0.000 0.998 272 E CA 1.028 57.469 56.400 0.069 0.000 0.818 272 E CB 0.032 29.765 29.700 0.055 0.000 0.741 272 E HN 0.524 nan 8.360 nan 0.000 0.477 273 Q N 0.339 120.162 119.800 0.039 0.000 2.163 273 Q HA -0.054 4.177 4.340 -0.181 0.000 0.198 273 Q C 2.245 178.269 176.000 0.039 0.000 0.954 273 Q CA 0.438 56.267 55.803 0.043 0.000 0.851 273 Q CB 0.222 28.984 28.738 0.040 0.000 0.928 273 Q HN 0.314 nan 8.270 nan 0.000 0.459 274 L N 0.396 121.605 121.223 -0.022 0.000 2.093 274 L HA -0.148 4.083 4.340 -0.181 0.000 0.208 274 L C 2.070 178.965 176.870 0.043 0.000 1.085 274 L CA 1.169 55.964 54.840 -0.075 0.000 0.755 274 L CB -0.292 41.578 42.059 -0.314 0.000 0.904 274 L HN 0.206 nan 8.230 nan 0.000 0.435 275 E N 0.012 120.276 120.200 0.106 0.000 2.107 275 E HA -0.187 4.054 4.350 -0.181 0.000 0.191 275 E C 2.117 178.847 176.600 0.216 0.000 0.982 275 E CA 0.482 57.060 56.400 0.297 0.000 0.809 275 E CB -0.059 29.885 29.700 0.408 0.000 0.756 275 E HN 0.298 nan 8.360 nan 0.000 0.459 276 R N 1.059 121.645 120.500 0.145 0.000 2.339 276 R HA -0.077 4.154 4.340 -0.181 0.000 0.199 276 R C 0.652 177.017 176.300 0.109 0.000 1.018 276 R CA 0.818 56.986 56.100 0.113 0.000 1.036 276 R CB 0.251 30.603 30.300 0.086 0.000 0.899 276 R HN 0.125 nan 8.270 nan 0.000 0.473 277 E N -0.198 120.078 120.200 0.127 0.000 2.715 277 E HA 0.048 4.289 4.350 -0.181 0.000 0.224 277 E C -0.957 175.733 176.600 0.151 0.000 0.962 277 E CA -0.379 56.103 56.400 0.136 0.000 1.145 277 E CB 0.625 30.419 29.700 0.156 0.000 1.083 277 E HN 0.040 nan 8.360 nan 0.000 0.506 278 L N 1.623 122.937 121.223 0.153 0.000 2.490 278 L HA 0.139 4.370 4.340 -0.181 0.000 0.274 278 L C -0.353 176.548 176.870 0.052 0.000 1.201 278 L CA 1.313 56.232 54.840 0.133 0.000 0.869 278 L CB 0.722 42.888 42.059 0.178 0.000 1.123 278 L HN -0.133 nan 8.230 nan 0.000 0.484 279 T N 3.774 118.309 114.554 -0.032 0.000 2.885 279 T HA 0.138 4.379 4.350 -0.181 0.000 0.322 279 T C -0.229 174.386 174.700 -0.142 0.000 1.387 279 T CA -0.252 61.801 62.100 -0.079 0.000 1.041 279 T CB 0.902 69.713 68.868 -0.095 0.000 1.287 279 T HN 0.477 nan 8.240 nan 0.000 0.491 280 Y N 1.610 121.762 120.300 -0.246 0.000 2.365 280 Y HA 0.168 4.609 4.550 -0.181 0.000 0.293 280 Y C 2.228 177.953 175.900 -0.291 0.000 1.119 280 Y CA 1.628 59.552 58.100 -0.293 0.000 1.203 280 Y CB 0.204 38.504 38.460 -0.268 0.000 1.026 280 Y HN 0.839 nan 8.280 nan 0.000 0.549 281 E N 0.068 120.070 120.200 -0.330 0.000 2.058 281 E HA -0.250 3.991 4.350 -0.181 0.000 0.194 281 E C 2.298 178.602 176.600 -0.492 0.000 0.997 281 E CA 1.444 57.617 56.400 -0.378 0.000 0.801 281 E CB -0.068 29.515 29.700 -0.196 0.000 0.746 281 E HN 0.423 nan 8.360 nan 0.000 0.450 282 R N -0.156 120.014 120.500 -0.549 0.000 2.073 282 R HA -0.141 4.090 4.340 -0.181 0.000 0.234 282 R C 2.526 177.949 176.300 -1.461 0.000 1.134 282 R CA 1.158 56.677 56.100 -0.969 0.000 0.952 282 R CB -0.415 29.326 30.300 -0.930 0.000 0.850 282 R HN 0.193 nan 8.270 nan 0.000 0.433 283 L N 0.650 121.267 121.223 -1.010 0.000 1.990 283 L HA -0.228 4.003 4.340 -0.181 0.000 0.213 283 L C 2.066 178.662 176.870 -0.457 0.000 1.072 283 L CA 1.927 56.395 54.840 -0.620 0.000 0.755 283 L CB -0.504 41.343 42.059 -0.353 0.000 0.889 283 L HN 0.075 nan 8.230 nan 0.000 0.432 284 S N -1.312 114.020 115.700 -0.614 0.000 2.402 284 S HA -0.190 4.171 4.470 -0.181 0.000 0.229 284 S C 1.820 176.239 174.600 -0.301 0.000 1.021 284 S CA 1.082 58.998 58.200 -0.474 0.000 0.974 284 S CB -0.273 62.507 63.200 -0.699 0.000 0.800 284 S HN 0.545 nan 8.310 nan 0.000 0.484 285 E N 0.397 120.371 120.200 -0.376 0.000 2.077 285 E HA -0.159 4.083 4.350 -0.181 0.000 0.193 285 E C 1.499 178.114 176.600 0.024 0.000 0.989 285 E CA 1.326 57.606 56.400 -0.200 0.000 0.800 285 E CB -0.058 29.498 29.700 -0.240 0.000 0.746 285 E HN 0.590 nan 8.360 nan 0.000 0.452 286 W N 0.270 121.593 121.300 0.037 0.000 2.418 286 W HA 0.117 4.672 4.660 -0.175 0.000 0.292 286 W C 2.378 178.951 176.519 0.091 0.000 1.213 286 W CA 0.651 58.060 57.345 0.107 0.000 1.283 286 W CB -1.226 28.368 29.460 0.224 0.000 1.119 286 W HN 0.212 nan 8.180 nan 0.000 0.542 287 A N 0.545 123.470 122.820 0.174 0.000 1.940 287 A HA -0.184 4.027 4.320 -0.181 0.000 0.219 287 A C 1.278 178.935 177.584 0.121 0.000 1.176 287 A CA 2.064 54.065 52.037 -0.060 0.000 0.631 287 A CB -0.605 18.189 19.000 -0.343 0.000 0.814 287 A HN 0.138 nan 8.150 nan 0.000 0.446 288 D N -0.892 119.570 120.400 0.102 0.000 2.571 288 D HA 0.158 4.689 4.640 -0.181 0.000 0.239 288 D C -0.136 176.233 176.300 0.114 0.000 1.267 288 D CA 0.025 54.094 54.000 0.116 0.000 0.823 288 D CB 0.237 41.077 40.800 0.066 0.000 1.056 288 D HN 0.204 nan 8.370 nan 0.000 0.494 289 S N 1.301 117.092 115.700 0.152 0.000 2.515 289 S HA -0.033 4.328 4.470 -0.181 0.000 0.285 289 S C 1.520 176.188 174.600 0.114 0.000 1.265 289 S CA -0.193 58.093 58.200 0.145 0.000 1.079 289 S CB 0.543 63.865 63.200 0.203 0.000 0.877 289 S HN -0.050 nan 8.310 nan 0.000 0.493 290 K N 4.217 124.668 120.400 0.085 0.000 2.442 290 K HA -0.069 4.142 4.320 -0.181 0.000 0.198 290 K C 1.289 177.926 176.600 0.061 0.000 1.044 290 K CA 0.758 57.085 56.287 0.066 0.000 0.948 290 K CB -0.274 32.256 32.500 0.050 0.000 0.762 290 K HN 0.597 nan 8.250 nan 0.000 0.472 291 M N -0.099 119.543 119.600 0.070 0.000 2.618 291 M HA 0.116 4.487 4.480 -0.181 0.000 0.240 291 M C 0.499 176.833 176.300 0.056 0.000 1.123 291 M CA 0.292 55.625 55.300 0.054 0.000 1.060 291 M CB -0.009 32.621 32.600 0.050 0.000 1.535 291 M HN -0.013 nan 8.290 nan 0.000 0.507 292 M N -0.036 119.614 119.600 0.084 0.000 2.188 292 M HA 0.280 4.652 4.480 -0.181 0.000 0.357 292 M C -0.494 175.848 176.300 0.070 0.000 1.204 292 M CA 0.117 55.473 55.300 0.094 0.000 1.095 292 M CB 0.913 33.605 32.600 0.152 0.000 1.604 292 M HN 0.056 nan 8.290 nan 0.000 0.464 293 T N 2.972 117.558 114.554 0.053 0.000 2.900 293 T HA 0.325 4.566 4.350 -0.181 0.000 0.303 293 T C -1.073 173.640 174.700 0.022 0.000 1.142 293 T CA -0.826 61.294 62.100 0.033 0.000 1.007 293 T CB 1.177 70.059 68.868 0.022 0.000 1.156 293 T HN 0.654 nan 8.240 nan 0.000 0.490 294 E N 2.383 122.585 120.200 0.002 0.000 2.452 294 E HA 0.290 4.531 4.350 -0.181 0.000 0.261 294 E C -0.395 176.195 176.600 -0.018 0.000 0.987 294 E CA 0.579 56.966 56.400 -0.022 0.000 0.926 294 E CB 0.676 30.348 29.700 -0.048 0.000 0.934 294 E HN 0.626 nan 8.360 nan 0.000 0.452 295 T N 2.258 116.801 114.554 -0.019 0.000 3.041 295 T HA 0.236 4.477 4.350 -0.181 0.000 0.321 295 T C -0.498 174.194 174.700 -0.013 0.000 1.184 295 T CA -0.755 61.343 62.100 -0.003 0.000 1.050 295 T CB 1.323 70.209 68.868 0.031 0.000 1.159 295 T HN 0.258 nan 8.240 nan 0.000 0.469 296 L N 3.981 125.194 121.223 -0.017 0.000 2.418 296 L HA 0.550 4.781 4.340 -0.181 0.000 0.274 296 L C -0.806 176.084 176.870 0.033 0.000 1.135 296 L CA 0.259 55.086 54.840 -0.021 0.000 0.870 296 L CB 0.208 42.251 42.059 -0.026 0.000 1.154 296 L HN 0.483 nan 8.230 nan 0.000 0.462 297 V N 4.396 124.343 119.914 0.056 0.000 2.540 297 V HA 0.269 4.280 4.120 -0.181 0.000 0.302 297 V C -0.622 175.534 176.094 0.104 0.000 1.035 297 V CA -0.736 61.626 62.300 0.103 0.000 0.873 297 V CB 1.844 33.727 31.823 0.101 0.000 0.992 297 V HN 0.613 nan 8.190 nan 0.000 0.428 298 D N 3.608 124.106 120.400 0.163 0.000 2.453 298 D HA 0.360 4.891 4.640 -0.181 0.000 0.223 298 D C -0.570 175.874 176.300 0.241 0.000 1.183 298 D CA -0.121 54.023 54.000 0.240 0.000 0.933 298 D CB 0.670 41.624 40.800 0.257 0.000 1.038 298 D HN 0.342 nan 8.370 nan 0.000 0.513 299 L N 4.312 125.605 121.223 0.117 0.000 2.264 299 L HA 0.379 4.610 4.340 -0.181 0.000 0.289 299 L C -1.146 175.737 176.870 0.022 0.000 1.044 299 L CA -0.485 54.398 54.840 0.071 0.000 0.807 299 L CB 0.736 42.724 42.059 -0.118 0.000 1.192 299 L HN 0.346 nan 8.230 nan 0.000 0.425 300 H N 5.429 124.637 119.070 0.230 0.000 2.685 300 H HA 0.584 5.031 4.556 -0.182 0.000 0.307 300 H C -1.069 174.269 175.328 0.016 0.000 1.017 300 H CA -0.442 55.694 56.048 0.146 0.000 1.237 300 H CB 1.412 31.230 29.762 0.094 0.000 1.409 300 H HN 0.531 nan 8.280 nan 0.000 0.488 301 L N 6.136 127.332 121.223 -0.045 0.000 2.342 301 L HA 0.498 4.729 4.340 -0.181 0.000 0.276 301 L C -2.726 174.024 176.870 -0.200 0.000 0.997 301 L CA -2.253 52.477 54.840 -0.183 0.000 0.838 301 L CB 1.407 43.275 42.059 -0.319 0.000 1.224 301 L HN 0.347 nan 8.230 nan 0.000 0.416 302 P HA 0.068 nan 4.420 nan 0.000 0.268 302 P C -1.007 176.241 177.300 -0.087 0.000 1.205 302 P CA -0.139 62.981 63.100 0.033 0.000 0.771 302 P CB 0.608 32.432 31.700 0.206 0.000 0.858 303 K N 2.883 123.197 120.400 -0.144 0.000 2.326 303 K HA 0.380 4.591 4.320 -0.181 0.000 0.275 303 K C -0.047 176.459 176.600 -0.157 0.000 1.018 303 K CA 0.337 56.474 56.287 -0.250 0.000 0.962 303 K CB -0.046 32.361 32.500 -0.155 0.000 0.953 303 K HN 0.488 nan 8.250 nan 0.000 0.475 304 F N -1.678 118.092 119.950 -0.301 0.000 2.672 304 F HA 0.330 4.748 4.527 -0.182 0.000 0.311 304 F C -0.969 174.641 175.800 -0.316 0.000 1.113 304 F CA -1.056 56.740 58.000 -0.339 0.000 0.996 304 F CB 1.345 39.948 39.000 -0.663 0.000 1.286 304 F HN 0.254 nan 8.300 nan 0.000 0.441 305 S N 3.585 119.239 115.700 -0.076 0.000 2.640 305 S HA 0.749 5.110 4.470 -0.181 0.000 0.320 305 S C -1.215 173.238 174.600 -0.245 0.000 1.097 305 S CA -0.527 57.519 58.200 -0.257 0.000 1.092 305 S CB 0.467 63.503 63.200 -0.273 0.000 0.988 305 S HN 0.711 nan 8.310 nan 0.000 0.470 306 L N 5.245 126.254 121.223 -0.356 0.000 2.282 306 L HA 0.558 4.789 4.340 -0.181 0.000 0.288 306 L C 0.496 177.184 176.870 -0.304 0.000 1.033 306 L CA -0.263 54.385 54.840 -0.320 0.000 0.807 306 L CB 1.373 43.073 42.059 -0.598 0.000 1.209 306 L HN 0.744 nan 8.230 nan 0.000 0.423 307 E N 0.719 120.878 120.200 -0.069 0.000 3.575 307 E HA 0.195 4.436 4.350 -0.181 0.000 0.201 307 E C -1.008 175.727 176.600 0.225 0.000 0.999 307 E CA -0.627 55.829 56.400 0.093 0.000 1.315 307 E CB 0.326 30.074 29.700 0.080 0.000 1.146 307 E HN 0.478 nan 8.360 nan 0.000 0.453 308 D N 2.885 123.486 120.400 0.336 0.000 2.533 308 D HA -0.047 4.484 4.640 -0.181 0.000 0.236 308 D C -0.150 176.311 176.300 0.267 0.000 1.137 308 D CA 0.729 54.925 54.000 0.328 0.000 0.867 308 D CB 0.603 41.683 40.800 0.467 0.000 1.170 308 D HN 0.170 nan 8.370 nan 0.000 0.474 309 R N 3.045 123.663 120.500 0.196 0.000 2.409 309 R HA 0.512 4.743 4.340 -0.181 0.000 0.313 309 R C -1.662 174.729 176.300 0.152 0.000 0.953 309 R CA -0.863 55.329 56.100 0.153 0.000 0.849 309 R CB 0.714 31.086 30.300 0.119 0.000 1.171 309 R HN 0.423 nan 8.270 nan 0.000 0.458 310 I N 3.773 124.451 120.570 0.180 0.000 2.418 310 I HA 0.235 4.296 4.170 -0.181 0.000 0.287 310 I C -1.027 175.162 176.117 0.120 0.000 1.008 310 I CA -0.657 60.732 61.300 0.148 0.000 1.104 310 I CB 1.619 39.714 38.000 0.159 0.000 1.264 310 I HN 0.548 nan 8.210 nan 0.000 0.438 311 D N 6.949 127.390 120.400 0.068 0.000 2.344 311 D HA 0.138 4.669 4.640 -0.181 0.000 0.253 311 D C 0.674 176.978 176.300 0.006 0.000 1.255 311 D CA 0.240 54.264 54.000 0.040 0.000 0.894 311 D CB 0.647 41.455 40.800 0.014 0.000 1.067 311 D HN 0.635 nan 8.370 nan 0.000 0.492 312 L N 3.631 124.865 121.223 0.019 0.000 2.599 312 L HA 0.114 4.345 4.340 -0.181 0.000 0.230 312 L C 2.405 179.219 176.870 -0.094 0.000 1.141 312 L CA -0.173 54.660 54.840 -0.011 0.000 0.877 312 L CB -0.147 41.939 42.059 0.045 0.000 1.009 312 L HN 0.387 nan 8.230 nan 0.000 0.447 313 R N 1.001 121.394 120.500 -0.178 0.000 2.171 313 R HA -0.230 4.001 4.340 -0.181 0.000 0.226 313 R C 1.707 177.699 176.300 -0.513 0.000 1.113 313 R CA 2.565 58.364 56.100 -0.503 0.000 0.887 313 R CB -0.216 29.809 30.300 -0.459 0.000 0.830 313 R HN 0.257 nan 8.270 nan 0.000 0.432 314 D N -0.527 119.680 120.400 -0.322 0.000 2.158 314 D HA -0.139 4.392 4.640 -0.181 0.000 0.197 314 D C 1.847 178.046 176.300 -0.168 0.000 0.995 314 D CA 1.840 55.702 54.000 -0.229 0.000 0.846 314 D CB -0.563 40.147 40.800 -0.150 0.000 0.941 314 D HN 0.387 nan 8.370 nan 0.000 0.456 315 T N 0.755 115.223 114.554 -0.142 0.000 2.746 315 T HA -0.077 4.165 4.350 -0.181 0.000 0.267 315 T C 2.181 176.833 174.700 -0.079 0.000 1.039 315 T CA 0.636 62.671 62.100 -0.108 0.000 1.142 315 T CB -0.263 68.540 68.868 -0.108 0.000 0.866 315 T HN 0.147 nan 8.240 nan 0.000 0.444 316 L N 0.274 121.458 121.223 -0.065 0.000 2.109 316 L HA -0.009 4.222 4.340 -0.181 0.000 0.207 316 L C 2.790 179.696 176.870 0.059 0.000 1.086 316 L CA 1.216 56.082 54.840 0.042 0.000 0.760 316 L CB -0.415 41.754 42.059 0.183 0.000 0.910 316 L HN 0.140 nan 8.230 nan 0.000 0.437 317 R N -0.254 120.223 120.500 -0.039 0.000 2.148 317 R HA -0.084 4.147 4.340 -0.181 0.000 0.227 317 R C 1.945 178.239 176.300 -0.010 0.000 1.103 317 R CA 0.967 57.068 56.100 0.002 0.000 0.983 317 R CB -0.351 29.889 30.300 -0.100 0.000 0.874 317 R HN 0.387 nan 8.270 nan 0.000 0.451 318 N N 0.589 119.265 118.700 -0.040 0.000 2.300 318 N HA -0.040 4.591 4.740 -0.181 0.000 0.179 318 N C 1.544 177.040 175.510 -0.024 0.000 1.016 318 N CA 1.122 54.150 53.050 -0.037 0.000 0.876 318 N CB 0.069 38.523 38.487 -0.056 0.000 0.979 318 N HN 0.250 nan 8.380 nan 0.000 0.432 319 M N -0.792 118.800 119.600 -0.014 0.000 2.619 319 M HA 0.088 4.459 4.480 -0.181 0.000 0.251 319 M C 0.988 177.289 176.300 0.001 0.000 1.106 319 M CA 0.718 56.017 55.300 -0.003 0.000 1.086 319 M CB 0.382 32.995 32.600 0.021 0.000 1.465 319 M HN 0.263 nan 8.290 nan 0.000 0.506 320 G N 0.627 109.432 108.800 0.008 0.000 2.260 320 G HA2 -0.183 3.668 3.960 -0.181 0.000 0.179 320 G HA3 -0.183 3.668 3.960 -0.181 0.000 0.179 320 G C 0.170 175.081 174.900 0.018 0.000 1.002 320 G CA -0.428 44.672 45.100 0.000 0.000 0.677 320 G HN 0.411 nan 8.290 nan 0.000 0.486 321 M N 3.086 122.726 119.600 0.066 0.000 2.725 321 M HA 0.453 4.824 4.480 -0.181 0.000 0.322 321 M C 1.178 177.618 176.300 0.233 0.000 1.393 321 M CA 0.414 55.782 55.300 0.113 0.000 1.452 321 M CB 0.160 32.854 32.600 0.155 0.000 1.242 321 M HN 0.076 nan 8.290 nan 0.000 0.487 322 T N 0.683 115.317 114.554 0.133 0.000 2.898 322 T HA -0.013 4.228 4.350 -0.181 0.000 0.241 322 T C 1.476 176.264 174.700 0.146 0.000 1.024 322 T CA 1.391 63.584 62.100 0.154 0.000 1.174 322 T CB -0.050 68.857 68.868 0.064 0.000 0.873 322 T HN 0.593 nan 8.240 nan 0.000 0.422 323 T N 2.747 117.322 114.554 0.035 0.000 2.759 323 T HA -0.050 4.191 4.350 -0.181 0.000 0.269 323 T C 2.355 177.027 174.700 -0.045 0.000 1.042 323 T CA 1.150 63.243 62.100 -0.013 0.000 1.140 323 T CB -0.643 68.186 68.868 -0.064 0.000 0.864 323 T HN 0.394 nan 8.240 nan 0.000 0.455 324 A N 0.763 123.500 122.820 -0.139 0.000 2.084 324 A HA -0.021 4.190 4.320 -0.181 0.000 0.221 324 A C 1.610 179.061 177.584 -0.221 0.000 1.161 324 A CA 1.204 53.139 52.037 -0.171 0.000 0.653 324 A CB -0.901 17.910 19.000 -0.317 0.000 0.802 324 A HN 0.602 nan 8.150 nan 0.000 0.457 325 F N -0.096 119.906 119.950 0.086 0.000 2.664 325 F HA 0.149 4.563 4.527 -0.188 0.000 0.303 325 F C 1.390 177.206 175.800 0.026 0.000 1.092 325 F CA 0.366 58.392 58.000 0.043 0.000 1.305 325 F CB 0.179 39.188 39.000 0.015 0.000 1.054 325 F HN 0.181 nan 8.300 nan 0.000 0.565 326 T N -3.751 110.895 114.554 0.153 0.000 2.937 326 T HA 0.200 4.441 4.350 -0.181 0.000 0.283 326 T C 1.387 176.127 174.700 0.066 0.000 1.012 326 T CA 0.039 62.196 62.100 0.096 0.000 0.997 326 T CB 1.425 70.333 68.868 0.067 0.000 1.136 326 T HN 0.085 nan 8.240 nan 0.000 0.551 327 T N -1.054 113.529 114.554 0.049 0.000 3.051 327 T HA -0.025 4.216 4.350 -0.181 0.000 0.269 327 T C 1.183 175.901 174.700 0.029 0.000 1.127 327 T CA 0.554 62.678 62.100 0.040 0.000 1.107 327 T CB -0.537 68.351 68.868 0.032 0.000 0.898 327 T HN 0.583 nan 8.240 nan 0.000 0.517 328 N N 1.652 120.363 118.700 0.019 0.000 2.336 328 N HA 0.315 4.946 4.740 -0.181 0.000 0.189 328 N C 0.736 176.230 175.510 -0.028 0.000 1.113 328 N CA 0.258 53.306 53.050 -0.004 0.000 0.858 328 N CB 0.102 38.584 38.487 -0.009 0.000 0.970 328 N HN 0.624 nan 8.380 nan 0.000 0.471 329 A N 0.834 123.649 122.820 -0.008 0.000 2.555 329 A HA -0.016 4.195 4.320 -0.181 0.000 0.233 329 A C 0.202 177.722 177.584 -0.107 0.000 1.060 329 A CA 0.479 52.489 52.037 -0.046 0.000 0.759 329 A CB 0.222 19.308 19.000 0.143 0.000 0.995 329 A HN 0.077 nan 8.150 nan 0.000 0.506 330 D N 1.624 121.825 120.400 -0.331 0.000 2.408 330 D HA 0.417 4.948 4.640 -0.181 0.000 0.261 330 D C -1.282 174.706 176.300 -0.521 0.000 1.190 330 D CA -0.090 53.731 54.000 -0.298 0.000 0.910 330 D CB 0.242 40.900 40.800 -0.237 0.000 1.097 330 D HN 0.336 nan 8.370 nan 0.000 0.522 331 F N 1.849 121.704 119.950 -0.158 0.000 2.963 331 F HA 0.298 4.716 4.527 -0.181 0.000 0.321 331 F C 1.726 177.399 175.800 -0.211 0.000 1.234 331 F CA -0.429 57.447 58.000 -0.207 0.000 1.296 331 F CB 0.523 39.368 39.000 -0.259 0.000 0.981 331 F HN 0.037 nan 8.300 nan 0.000 0.507 332 R N -0.088 120.369 120.500 -0.071 0.000 2.328 332 R HA 0.048 4.279 4.340 -0.181 0.000 0.206 332 R C 2.156 178.413 176.300 -0.072 0.000 0.990 332 R CA 0.469 56.530 56.100 -0.064 0.000 1.085 332 R CB -0.328 29.939 30.300 -0.054 0.000 0.998 332 R HN 0.463 nan 8.270 nan 0.000 0.484 333 G N 0.760 109.504 108.800 -0.093 0.000 2.551 333 G HA2 -0.149 3.702 3.960 -0.181 0.000 0.216 333 G HA3 -0.149 3.702 3.960 -0.181 0.000 0.216 333 G C 1.346 176.170 174.900 -0.128 0.000 1.137 333 G CA 0.312 45.373 45.100 -0.065 0.000 0.798 333 G HN 0.383 nan 8.290 nan 0.000 0.536 334 M N -2.099 117.319 119.600 -0.304 0.000 2.470 334 M HA 0.437 4.808 4.480 -0.181 0.000 0.262 334 M C 0.275 176.452 176.300 -0.206 0.000 1.211 334 M CA 0.362 55.382 55.300 -0.467 0.000 1.125 334 M CB 0.911 32.920 32.600 -0.986 0.000 1.480 334 M HN -0.173 nan 8.290 nan 0.000 0.541 335 T N 0.694 115.164 114.554 -0.140 0.000 2.924 335 T HA 0.238 4.479 4.350 -0.181 0.000 0.291 335 T C -0.098 174.594 174.700 -0.013 0.000 1.045 335 T CA -0.593 61.475 62.100 -0.053 0.000 1.015 335 T CB 2.268 71.103 68.868 -0.056 0.000 1.103 335 T HN 0.087 nan 8.240 nan 0.000 0.496 336 D N 0.607 121.021 120.400 0.023 0.000 2.194 336 D HA 0.034 4.565 4.640 -0.181 0.000 0.204 336 D C 0.319 176.633 176.300 0.024 0.000 0.964 336 D CA 1.142 55.155 54.000 0.021 0.000 0.846 336 D CB 0.434 41.250 40.800 0.027 0.000 0.962 336 D HN 0.187 nan 8.370 nan 0.000 0.490 337 K N 0.339 120.768 120.400 0.048 0.000 2.221 337 K HA 0.237 4.448 4.320 -0.181 0.000 0.243 337 K C -0.051 176.578 176.600 0.049 0.000 0.968 337 K CA -0.673 55.644 56.287 0.049 0.000 0.846 337 K CB 1.655 34.195 32.500 0.066 0.000 1.141 337 K HN -0.200 nan 8.250 nan 0.000 0.434 338 K N 2.551 122.971 120.400 0.033 0.000 2.307 338 K HA 0.007 4.218 4.320 -0.181 0.000 0.240 338 K C -0.746 175.884 176.600 0.051 0.000 1.214 338 K CA 0.105 56.406 56.287 0.023 0.000 1.149 338 K CB -0.288 32.211 32.500 -0.001 0.000 1.668 338 K HN 0.490 nan 8.250 nan 0.000 0.314 339 D N 1.794 122.248 120.400 0.091 0.000 2.602 339 D HA 0.055 4.586 4.640 -0.181 0.000 0.265 339 D C -0.231 176.167 176.300 0.163 0.000 1.454 339 D CA -0.300 53.787 54.000 0.145 0.000 0.795 339 D CB -0.015 40.902 40.800 0.196 0.000 1.140 339 D HN 0.223 nan 8.370 nan 0.000 0.486 340 L N 1.041 122.272 121.223 0.014 0.000 2.325 340 L HA 0.790 5.022 4.340 -0.181 0.000 0.281 340 L C -1.067 175.784 176.870 -0.030 0.000 1.004 340 L CA -0.626 54.104 54.840 -0.184 0.000 0.823 340 L CB 1.593 43.390 42.059 -0.435 0.000 1.236 340 L HN 0.154 nan 8.230 nan 0.000 0.415 341 A N 5.302 128.074 122.820 -0.079 0.000 2.413 341 A HA 0.684 4.895 4.320 -0.181 0.000 0.307 341 A C -0.700 176.782 177.584 -0.170 0.000 1.087 341 A CA -0.689 51.332 52.037 -0.026 0.000 0.750 341 A CB 1.317 20.341 19.000 0.040 0.000 1.296 341 A HN 0.652 nan 8.150 nan 0.000 0.423 342 I N 1.686 122.138 120.570 -0.196 0.000 2.556 342 I HA 0.102 4.163 4.170 -0.181 0.000 0.284 342 I C 0.965 177.109 176.117 0.044 0.000 1.114 342 I CA 0.040 61.226 61.300 -0.190 0.000 1.418 342 I CB 1.390 39.212 38.000 -0.297 0.000 1.394 342 I HN 0.760 nan 8.210 nan 0.000 0.552 343 S N 4.503 120.196 115.700 -0.012 0.000 2.517 343 S HA 0.196 4.557 4.470 -0.181 0.000 0.228 343 S C 0.420 175.040 174.600 0.033 0.000 1.060 343 S CA 0.326 58.523 58.200 -0.007 0.000 0.937 343 S CB 0.349 63.470 63.200 -0.132 0.000 0.840 343 S HN 0.489 nan 8.310 nan 0.000 0.546 344 K N 1.651 122.064 120.400 0.022 0.000 2.427 344 K HA 0.580 4.791 4.320 -0.181 0.000 0.252 344 K C -1.576 175.078 176.600 0.091 0.000 0.931 344 K CA -0.380 55.932 56.287 0.043 0.000 0.793 344 K CB 2.509 35.014 32.500 0.007 0.000 1.211 344 K HN -0.019 nan 8.250 nan 0.000 0.426 345 V N 3.534 123.514 119.914 0.110 0.000 2.340 345 V HA 0.407 4.419 4.120 -0.181 0.000 0.277 345 V C -0.488 175.675 176.094 0.115 0.000 1.017 345 V CA -0.872 61.507 62.300 0.131 0.000 0.820 345 V CB 0.878 32.808 31.823 0.178 0.000 1.028 345 V HN 0.546 nan 8.190 nan 0.000 0.436 346 I N 4.358 125.005 120.570 0.128 0.000 2.355 346 I HA 0.442 4.503 4.170 -0.181 0.000 0.288 346 I C -0.019 176.214 176.117 0.193 0.000 0.999 346 I CA -0.111 61.271 61.300 0.137 0.000 1.163 346 I CB 1.099 39.162 38.000 0.104 0.000 1.316 346 I HN 0.629 nan 8.210 nan 0.000 0.454 347 H N 6.965 126.101 119.070 0.110 0.000 2.499 347 H HA 0.612 5.062 4.556 -0.177 0.000 0.340 347 H C -1.322 174.104 175.328 0.163 0.000 1.148 347 H CA -0.558 55.572 56.048 0.136 0.000 1.215 347 H CB 1.778 31.617 29.762 0.128 0.000 1.529 347 H HN 0.630 nan 8.280 nan 0.000 0.510 348 Q N 3.022 122.469 119.800 -0.589 0.000 2.327 348 Q HA 0.298 4.529 4.340 -0.181 0.000 0.265 348 Q C -1.851 173.999 176.000 -0.251 0.000 0.993 348 Q CA -0.721 54.911 55.803 -0.285 0.000 0.885 348 Q CB 1.708 30.453 28.738 0.010 0.000 1.379 348 Q HN 0.750 nan 8.270 nan 0.000 0.408 349 S N 2.683 118.428 115.700 0.074 0.000 2.526 349 S HA 0.722 5.083 4.470 -0.181 0.000 0.293 349 S C -1.098 173.867 174.600 0.609 0.000 1.092 349 S CA -0.690 57.767 58.200 0.428 0.000 0.980 349 S CB 1.361 64.933 63.200 0.621 0.000 1.048 349 S HN 0.556 nan 8.310 nan 0.000 0.483 350 F N 2.472 122.689 119.950 0.444 0.000 2.445 350 F HA 0.695 5.113 4.527 -0.182 0.000 0.348 350 F C -1.363 174.599 175.800 0.270 0.000 1.125 350 F CA -0.551 57.660 58.000 0.353 0.000 0.983 350 F CB 0.962 40.166 39.000 0.339 0.000 1.198 350 F HN 0.510 nan 8.300 nan 0.000 0.436 351 V N 5.378 125.275 119.914 -0.027 0.000 2.709 351 V HA 0.813 4.824 4.120 -0.181 0.000 0.308 351 V C -0.493 175.419 176.094 -0.303 0.000 1.062 351 V CA -0.715 61.533 62.300 -0.087 0.000 0.901 351 V CB 1.585 33.253 31.823 -0.259 0.000 1.003 351 V HN 0.909 nan 8.190 nan 0.000 0.425 352 A N 3.720 126.456 122.820 -0.140 0.000 2.337 352 A HA 0.911 5.122 4.320 -0.181 0.000 0.331 352 A C -0.975 176.410 177.584 -0.332 0.000 1.137 352 A CA -0.633 51.254 52.037 -0.249 0.000 0.807 352 A CB 1.888 20.851 19.000 -0.061 0.000 1.250 352 A HN 0.723 nan 8.150 nan 0.000 0.468 353 V N 3.121 122.667 119.914 -0.614 0.000 2.325 353 V HA 0.370 4.381 4.120 -0.181 0.000 0.280 353 V C -0.566 175.277 176.094 -0.419 0.000 1.016 353 V CA -0.306 61.636 62.300 -0.597 0.000 0.818 353 V CB 0.870 31.960 31.823 -1.221 0.000 1.019 353 V HN 1.032 nan 8.190 nan 0.000 0.434 354 D N 2.057 122.376 120.400 -0.135 0.000 2.846 354 D HA 0.366 4.897 4.640 -0.181 0.000 0.273 354 D C 0.928 177.316 176.300 0.147 0.000 1.145 354 D CA -0.446 53.512 54.000 -0.070 0.000 1.091 354 D CB 2.086 42.850 40.800 -0.060 0.000 1.364 354 D HN 0.418 nan 8.370 nan 0.000 0.613 355 E N 0.063 120.340 120.200 0.127 0.000 2.028 355 E HA -0.082 4.159 4.350 -0.181 0.000 0.190 355 E C 1.594 178.470 176.600 0.460 0.000 0.984 355 E CA 1.096 57.662 56.400 0.276 0.000 0.800 355 E CB 0.269 30.059 29.700 0.150 0.000 0.758 355 E HN 0.178 nan 8.360 nan 0.000 0.448 356 K N -0.935 119.622 120.400 0.261 0.000 2.296 356 K HA 0.052 4.263 4.320 -0.181 0.000 0.200 356 K C 0.968 177.610 176.600 0.071 0.000 1.048 356 K CA 0.628 57.038 56.287 0.206 0.000 0.966 356 K CB 0.683 33.226 32.500 0.072 0.000 0.754 356 K HN 0.251 nan 8.250 nan 0.000 0.466 357 G N -0.188 108.525 108.800 -0.145 0.000 1.701 357 G HA2 -0.249 3.602 3.960 -0.181 0.000 0.057 357 G HA3 -0.249 3.602 3.960 -0.181 0.000 0.057 357 G C 0.884 175.543 174.900 -0.402 0.000 1.314 357 G CA 0.103 44.683 45.100 -0.867 0.000 1.162 357 G HN 0.151 nan 8.290 nan 0.000 0.358 358 T N 0.007 114.369 114.554 -0.321 0.000 3.081 358 T HA 0.433 4.674 4.350 -0.181 0.000 0.255 358 T C 0.464 175.113 174.700 -0.083 0.000 1.113 358 T CA 1.341 63.315 62.100 -0.211 0.000 1.082 358 T CB 0.409 69.073 68.868 -0.341 0.000 0.939 358 T HN 0.415 nan 8.240 nan 0.000 0.506 359 E N 0.951 121.104 120.200 -0.078 0.000 2.281 359 E HA 0.731 4.973 4.350 -0.181 0.000 0.262 359 E C -0.722 175.879 176.600 0.002 0.000 0.933 359 E CA -0.983 55.407 56.400 -0.016 0.000 0.809 359 E CB 2.006 31.697 29.700 -0.016 0.000 1.242 359 E HN 0.304 nan 8.360 nan 0.000 0.418 360 A N 0.693 123.522 122.820 0.015 0.000 2.302 360 A HA 0.667 4.878 4.320 -0.181 0.000 0.285 360 A C 0.056 177.660 177.584 0.032 0.000 1.105 360 A CA -0.067 51.983 52.037 0.022 0.000 0.816 360 A CB 0.560 19.568 19.000 0.014 0.000 1.067 360 A HN 0.609 nan 8.150 nan 0.000 0.489 361 A N 0.411 123.257 122.820 0.044 0.000 2.287 361 A HA 0.681 4.892 4.320 -0.181 0.000 0.273 361 A C 0.813 178.415 177.584 0.031 0.000 1.091 361 A CA 0.150 52.214 52.037 0.045 0.000 0.817 361 A CB -0.047 18.990 19.000 0.062 0.000 1.069 361 A HN 2.051 nan 8.150 nan 0.000 0.492 379 L N 4.874 126.139 121.223 0.070 0.000 2.360 379 L HA 0.436 4.668 4.340 -0.181 0.000 0.276 379 L C 0.572 177.521 176.870 0.131 0.000 1.121 379 L CA 0.447 55.340 54.840 0.089 0.000 0.845 379 L CB 0.593 42.713 42.059 0.101 0.000 1.143 379 L HN 0.568 nan 8.230 nan 0.000 0.452 380 K N 5.740 126.206 120.400 0.111 0.000 2.338 380 K HA 0.115 4.326 4.320 -0.181 0.000 0.290 380 K C -0.979 175.720 176.600 0.164 0.000 1.069 380 K CA 0.136 56.508 56.287 0.141 0.000 0.941 380 K CB 0.308 32.856 32.500 0.081 0.000 1.023 380 K HN 0.455 nan 8.250 nan 0.000 0.477 381 F N 4.089 124.095 119.950 0.093 0.000 2.366 381 F HA 0.195 4.612 4.527 -0.182 0.000 0.357 381 F C -0.107 175.756 175.800 0.104 0.000 1.107 381 F CA -0.742 57.293 58.000 0.057 0.000 1.208 381 F CB 0.503 39.503 39.000 -0.001 0.000 1.464 381 F HN 0.211 nan 8.300 nan 0.000 0.501 382 K N 4.292 124.752 120.400 0.100 0.000 2.292 382 K HA 0.408 4.619 4.320 -0.181 0.000 0.270 382 K C -0.839 175.744 176.600 -0.027 0.000 1.062 382 K CA -0.433 55.925 56.287 0.118 0.000 0.916 382 K CB 0.963 33.441 32.500 -0.037 0.000 1.166 382 K HN 0.291 nan 8.250 nan 0.000 0.458 383 V N 5.459 125.373 119.914 0.001 0.000 2.223 383 V HA 0.018 4.029 4.120 -0.181 0.000 0.249 383 V C -0.032 176.014 176.094 -0.080 0.000 1.233 383 V CA -0.049 62.138 62.300 -0.188 0.000 1.131 383 V CB -0.142 31.498 31.823 -0.305 0.000 1.298 383 V HN 0.774 nan 8.190 nan 0.000 0.498 384 D N 1.653 121.958 120.400 -0.159 0.000 2.720 384 D HA 0.142 4.673 4.640 -0.181 0.000 0.285 384 D C 0.198 176.088 176.300 -0.685 0.000 1.359 384 D CA -0.263 53.576 54.000 -0.269 0.000 0.818 384 D CB 0.209 40.958 40.800 -0.084 0.000 1.108 384 D HN 0.622 nan 8.370 nan 0.000 0.474 385 H N -3.048 115.588 119.070 -0.724 0.000 3.037 385 H HA 0.513 4.960 4.556 -0.182 0.000 0.355 385 H C -3.332 171.952 175.328 -0.073 0.000 1.263 385 H CA -2.118 53.569 56.048 -0.603 0.000 1.129 385 H CB 0.358 29.958 29.762 -0.270 0.000 1.861 385 H HN -0.307 nan 8.280 nan 0.000 0.546 386 P HA -0.006 nan 4.420 nan 0.000 0.263 386 P C -0.811 176.727 177.300 0.397 0.000 1.175 386 P CA 0.699 64.024 63.100 0.375 0.000 0.761 386 P CB -0.091 31.751 31.700 0.236 0.000 0.794 387 F N -0.559 119.553 119.950 0.270 0.000 2.619 387 F HA 0.501 4.920 4.527 -0.181 0.000 0.308 387 F C -0.573 175.478 175.800 0.419 0.000 1.097 387 F CA -1.081 57.069 58.000 0.249 0.000 0.953 387 F CB 0.974 40.078 39.000 0.174 0.000 1.287 387 F HN 0.276 nan 8.300 nan 0.000 0.446 388 H N 2.012 121.228 119.070 0.243 0.000 2.511 388 H HA 0.644 5.091 4.556 -0.182 0.000 0.346 388 H C -1.081 174.403 175.328 0.260 0.000 1.128 388 H CA -0.316 55.757 56.048 0.043 0.000 1.342 388 H CB 1.757 31.481 29.762 -0.063 0.000 1.470 388 H HN 0.721 nan 8.280 nan 0.000 0.546 389 F N 1.032 120.925 119.950 -0.094 0.000 2.686 389 F HA 0.558 4.979 4.527 -0.177 0.000 0.311 389 F C -2.049 173.750 175.800 -0.002 0.000 1.128 389 F CA -1.379 56.668 58.000 0.078 0.000 0.946 389 F CB 1.382 40.535 39.000 0.255 0.000 1.336 389 F HN 0.419 nan 8.300 nan 0.000 0.457 390 F N 0.176 120.225 119.950 0.165 0.000 2.672 390 F HA 0.715 5.137 4.527 -0.175 0.000 0.311 390 F C -2.228 173.817 175.800 0.409 0.000 1.113 390 F CA -1.529 56.557 58.000 0.143 0.000 0.996 390 F CB 1.041 40.158 39.000 0.195 0.000 1.286 390 F HN 0.539 nan 8.300 nan 0.000 0.441 391 I N 4.075 124.948 120.570 0.505 0.000 2.304 391 I HA 0.450 4.511 4.170 -0.181 0.000 0.291 391 I C -0.002 176.346 176.117 0.385 0.000 1.018 391 I CA -0.411 61.118 61.300 0.382 0.000 1.260 391 I CB 1.319 39.440 38.000 0.203 0.000 1.390 391 I HN 0.716 nan 8.210 nan 0.000 0.475 392 R N 5.069 125.820 120.500 0.419 0.000 2.732 392 R HA 0.329 4.560 4.340 -0.181 0.000 0.278 392 R C -0.456 175.954 176.300 0.183 0.000 0.976 392 R CA -0.708 55.624 56.100 0.387 0.000 0.963 392 R CB 1.209 31.874 30.300 0.609 0.000 1.150 392 R HN 0.594 nan 8.270 nan 0.000 0.478 393 H N 4.749 123.809 119.070 -0.016 0.000 2.741 393 H HA 0.096 4.542 4.556 -0.182 0.000 0.282 393 H C -0.071 175.301 175.328 0.074 0.000 1.122 393 H CA -0.343 55.644 56.048 -0.103 0.000 1.293 393 H CB 0.757 30.346 29.762 -0.289 0.000 1.415 393 H HN 0.647 nan 8.280 nan 0.000 0.472 394 N N 4.225 122.802 118.700 -0.205 0.000 2.036 394 N HA -0.224 4.407 4.740 -0.181 0.000 0.195 394 N C 1.771 177.224 175.510 -0.095 0.000 1.037 394 N CA 1.245 54.261 53.050 -0.057 0.000 0.855 394 N CB -0.017 38.478 38.487 0.015 0.000 1.033 394 N HN 0.526 nan 8.380 nan 0.000 0.423 395 K N 1.143 121.384 120.400 -0.265 0.000 2.020 395 K HA -0.094 4.117 4.320 -0.181 0.000 0.212 395 K C 1.977 178.615 176.600 0.063 0.000 1.050 395 K CA 2.032 58.277 56.287 -0.070 0.000 0.929 395 K CB -0.440 32.046 32.500 -0.023 0.000 0.714 395 K HN 0.294 nan 8.250 nan 0.000 0.443 396 S N -0.759 115.055 115.700 0.191 0.000 2.548 396 S HA 0.140 4.501 4.470 -0.181 0.000 0.215 396 S C 0.063 174.787 174.600 0.206 0.000 0.976 396 S CA 0.114 58.466 58.200 0.253 0.000 0.908 396 S CB -0.155 63.260 63.200 0.357 0.000 0.781 396 S HN 0.353 nan 8.310 nan 0.000 0.519 397 K N 0.991 121.505 120.400 0.191 0.000 3.117 397 K HA -0.111 4.100 4.320 -0.181 0.000 0.269 397 K C -0.925 175.795 176.600 0.199 0.000 1.098 397 K CA 0.887 57.278 56.287 0.174 0.000 0.785 397 K CB -2.556 30.017 32.500 0.122 0.000 1.242 397 K HN 0.463 nan 8.250 nan 0.000 0.491 398 T N 1.357 116.047 114.554 0.227 0.000 2.743 398 T HA 0.372 4.613 4.350 -0.181 0.000 0.293 398 T C 0.725 175.502 174.700 0.128 0.000 0.945 398 T CA -0.522 61.678 62.100 0.167 0.000 1.030 398 T CB 0.697 69.670 68.868 0.174 0.000 0.912 398 T HN 0.132 nan 8.240 nan 0.000 0.483 399 I N 4.514 125.146 120.570 0.104 0.000 2.517 399 I HA 0.051 4.112 4.170 -0.181 0.000 0.285 399 I C 1.171 177.323 176.117 0.058 0.000 1.106 399 I CA 0.005 61.373 61.300 0.114 0.000 1.402 399 I CB 0.651 38.648 38.000 -0.005 0.000 1.399 399 I HN 0.635 nan 8.210 nan 0.000 0.535 400 L N 6.334 127.546 121.223 -0.018 0.000 2.221 400 L HA 0.214 4.445 4.340 -0.181 0.000 0.202 400 L C -0.078 176.478 176.870 -0.524 0.000 1.074 400 L CA 0.780 55.453 54.840 -0.279 0.000 0.795 400 L CB 0.034 41.823 42.059 -0.450 0.000 0.960 400 L HN 0.377 nan 8.230 nan 0.000 0.458 401 F N -1.699 118.276 119.950 0.042 0.000 2.588 401 F HA 0.506 4.926 4.527 -0.179 0.000 0.310 401 F C -0.661 175.125 175.800 -0.025 0.000 1.082 401 F CA -0.814 57.167 58.000 -0.032 0.000 0.929 401 F CB 2.265 41.316 39.000 0.086 0.000 1.254 401 F HN -0.333 nan 8.300 nan 0.000 0.455 402 F N 0.568 120.284 119.950 -0.390 0.000 2.619 402 F HA 0.820 5.244 4.527 -0.171 0.000 0.308 402 F C -0.498 174.743 175.800 -0.931 0.000 1.097 402 F CA -0.357 57.267 58.000 -0.627 0.000 0.953 402 F CB 2.201 40.821 39.000 -0.633 0.000 1.287 402 F HN 0.657 nan 8.300 nan 0.000 0.446 403 G N 3.550 111.532 108.800 -1.365 0.000 2.441 403 G HA2 0.434 4.285 3.960 -0.181 0.000 0.294 403 G HA3 0.434 4.285 3.960 -0.181 0.000 0.294 403 G C -2.410 172.034 174.900 -0.760 0.000 1.393 403 G CA -1.111 43.561 45.100 -0.712 0.000 0.796 403 G HN 0.689 nan 8.290 nan 0.000 0.494 404 R N 0.053 120.479 120.500 -0.124 0.000 2.409 404 R HA 0.522 4.754 4.340 -0.181 0.000 0.313 404 R C -1.897 174.440 176.300 0.062 0.000 0.953 404 R CA -0.789 55.294 56.100 -0.027 0.000 0.849 404 R CB 1.182 31.567 30.300 0.141 0.000 1.171 404 R HN 0.380 nan 8.270 nan 0.000 0.458 405 F N 5.734 125.507 119.950 -0.295 0.000 2.405 405 F HA 0.253 4.671 4.527 -0.182 0.000 0.355 405 F C 0.628 176.201 175.800 -0.379 0.000 1.121 405 F CA -0.259 57.385 58.000 -0.594 0.000 1.112 405 F CB 0.763 38.937 39.000 -1.376 0.000 1.126 405 F HN 0.710 nan 8.300 nan 0.000 0.481 406 C N 1.012 119.928 119.300 -0.640 0.000 4.049 406 C HA 0.404 4.755 4.460 -0.181 0.000 0.493 406 C C -0.106 174.696 174.990 -0.313 0.000 1.535 406 C CA -0.558 58.344 59.018 -0.192 0.000 2.218 406 C CB -0.676 27.032 27.740 -0.055 0.000 3.323 406 C HN 0.687 nan 8.230 nan 0.000 0.654 407 C N 2.497 121.321 119.300 -0.793 0.000 3.164 407 C HA 0.450 4.801 4.460 -0.181 0.000 0.250 407 C C -2.774 171.824 174.990 -0.653 0.000 1.151 407 C CA -1.031 57.675 59.018 -0.520 0.000 1.449 407 C CB -0.647 26.923 27.740 -0.283 0.000 1.825 407 C HN 0.391 nan 8.230 nan 0.000 0.478 408 P HA -0.044 nan 4.420 nan 0.000 0.257 408 P C 1.057 178.277 177.300 -0.133 0.000 1.153 408 P CA 0.895 63.832 63.100 -0.272 0.000 0.762 408 P CB 0.579 32.184 31.700 -0.159 0.000 0.743 409 V N 3.432 123.318 119.914 -0.046 0.000 2.323 409 V HA -0.175 3.836 4.120 -0.181 0.000 0.244 409 V C 1.375 177.468 176.094 -0.001 0.000 1.041 409 V CA 1.451 63.738 62.300 -0.021 0.000 1.025 409 V CB -0.914 30.916 31.823 0.012 0.000 0.656 409 V HN 0.585 nan 8.190 nan 0.000 0.451 410 E N 0.000 120.211 120.200 0.018 0.000 2.725 410 E HA 0.000 4.241 4.350 -0.181 0.000 0.291 410 E CA 0.000 56.412 56.400 0.020 0.000 0.976 410 E CB 0.000 29.717 29.700 0.028 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440