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 1aif_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGGSMKL ScVASGFTFN NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE IRLNSDNFAT HYAESVKGKF IISRDDSKSR LYLQMNSLRA EDTGIYYcVL DATA SEQUENCE RPLFYYAVDY WGQGTSVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSTWRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.508 176.600 -0.153 0.000 1.382 1 E CA 0.000 56.442 56.400 0.070 0.000 0.976 1 E CB 0.000 29.744 29.700 0.074 0.000 0.812 2 V N -2.073 117.742 119.914 -0.166 0.000 3.314 2 V HA 0.751 4.870 4.120 -0.001 0.000 0.278 2 V C -1.698 174.308 176.094 -0.146 0.000 1.709 2 V CA -1.330 60.803 62.300 -0.278 0.000 1.042 2 V CB 1.985 33.508 31.823 -0.499 0.000 1.231 2 V HN 0.810 nan 8.190 nan 0.000 0.476 3 K N 1.338 121.644 120.400 -0.158 0.000 2.739 3 K HA 0.593 4.912 4.320 -0.001 0.000 0.288 3 K C -2.135 174.385 176.600 -0.134 0.000 1.142 3 K CA -0.424 55.799 56.287 -0.107 0.000 1.060 3 K CB 1.680 34.130 32.500 -0.083 0.000 1.338 3 K HN 0.542 nan 8.250 nan 0.000 0.514 4 L N 2.251 123.402 121.223 -0.119 0.000 2.305 4 L HA 0.401 4.740 4.340 -0.001 0.000 0.284 4 L C -0.445 176.367 176.870 -0.096 0.000 1.013 4 L CA -0.146 54.606 54.840 -0.147 0.000 0.819 4 L CB 1.726 43.683 42.059 -0.171 0.000 1.227 4 L HN 0.490 nan 8.230 nan 0.000 0.417 5 Q N 3.596 123.334 119.800 -0.103 0.000 2.309 5 Q HA 0.366 4.705 4.340 -0.001 0.000 0.270 5 Q C -1.147 174.815 176.000 -0.063 0.000 1.023 5 Q CA -0.581 55.185 55.803 -0.063 0.000 0.758 5 Q CB 1.632 30.336 28.738 -0.058 0.000 1.247 5 Q HN 0.662 nan 8.270 nan 0.000 0.455 6 E N 2.031 122.219 120.200 -0.021 0.000 2.151 6 E HA 0.488 4.838 4.350 -0.001 0.000 0.275 6 E C -1.097 175.519 176.600 0.027 0.000 0.936 6 E CA -0.551 55.864 56.400 0.024 0.000 0.777 6 E CB 2.067 31.825 29.700 0.096 0.000 1.108 6 E HN 0.285 nan 8.360 nan 0.000 0.401 7 S N 1.576 117.280 115.700 0.006 0.000 2.689 7 S HA 0.709 5.179 4.470 -0.001 0.000 0.306 7 S C 0.591 175.175 174.600 -0.026 0.000 1.104 7 S CA 0.323 58.513 58.200 -0.017 0.000 0.973 7 S CB 1.292 64.471 63.200 -0.036 0.000 1.121 7 S HN 1.012 nan 8.310 nan 0.000 0.523 8 G N 0.485 109.260 108.800 -0.041 0.000 2.184 8 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.206 8 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.206 8 G C 0.571 175.422 174.900 -0.082 0.000 0.995 8 G CA 0.057 45.119 45.100 -0.063 0.000 0.651 8 G HN 1.178 nan 8.290 nan 0.000 0.511 9 G N -0.555 108.205 108.800 -0.065 0.000 2.684 9 G HA2 0.722 4.681 3.960 -0.001 0.000 0.255 9 G HA3 0.722 4.681 3.960 -0.001 0.000 0.255 9 G C 0.777 175.634 174.900 -0.072 0.000 1.219 9 G CA 1.147 46.204 45.100 -0.071 0.000 0.901 9 G HN 1.727 nan 8.290 nan 0.000 0.548 10 G N -1.550 107.208 108.800 -0.070 0.000 2.513 10 G HA2 0.521 4.481 3.960 -0.001 0.000 0.182 10 G HA3 0.521 4.481 3.960 -0.001 0.000 0.182 10 G C -1.677 173.189 174.900 -0.056 0.000 1.190 10 G CA 0.063 45.123 45.100 -0.068 0.000 0.987 10 G HN 1.820 nan 8.290 nan 0.000 0.479 11 L N -0.491 120.709 121.223 -0.037 0.000 2.482 11 L HA 0.885 5.224 4.340 -0.001 0.000 0.263 11 L C -1.143 175.731 176.870 0.007 0.000 0.957 11 L CA -0.767 54.070 54.840 -0.004 0.000 0.836 11 L CB 2.222 44.294 42.059 0.021 0.000 1.324 11 L HN 1.053 nan 8.230 nan 0.000 0.406 12 V N 1.913 121.835 119.914 0.013 0.000 2.925 12 V HA 0.526 4.645 4.120 -0.001 0.000 0.311 12 V C -0.133 175.972 176.094 0.018 0.000 1.104 12 V CA -0.744 61.557 62.300 0.001 0.000 0.954 12 V CB 1.569 33.373 31.823 -0.032 0.000 1.022 12 V HN 0.920 nan 8.190 nan 0.000 0.427 13 Q N 2.535 122.343 119.800 0.013 0.000 2.386 13 Q HA 0.211 4.550 4.340 -0.001 0.000 0.282 13 Q C -2.384 173.620 176.000 0.007 0.000 1.050 13 Q CA -0.789 55.023 55.803 0.014 0.000 0.918 13 Q CB 0.677 29.418 28.738 0.005 0.000 1.266 13 Q HN 0.499 nan 8.270 nan 0.000 0.423 14 P HA -0.021 nan 4.420 nan 0.000 0.268 14 P C 0.271 177.572 177.300 0.002 0.000 1.208 14 P CA 1.040 64.147 63.100 0.011 0.000 0.777 14 P CB 0.569 32.279 31.700 0.017 0.000 0.875 15 G N 0.654 109.453 108.800 -0.000 0.000 2.320 15 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.242 15 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.242 15 G C 0.738 175.624 174.900 -0.022 0.000 1.033 15 G CA -0.014 45.083 45.100 -0.006 0.000 0.620 15 G HN 0.907 nan 8.290 nan 0.000 0.517 16 G N 0.247 109.030 108.800 -0.028 0.000 2.690 16 G HA2 0.473 4.432 3.960 -0.001 0.000 0.239 16 G HA3 0.473 4.432 3.960 -0.001 0.000 0.239 16 G C 0.311 175.168 174.900 -0.073 0.000 1.233 16 G CA 1.113 46.187 45.100 -0.044 0.000 0.847 16 G HN 1.068 nan 8.290 nan 0.000 0.588 17 S N -0.164 115.487 115.700 -0.082 0.000 2.704 17 S HA 0.813 5.283 4.470 -0.001 0.000 0.305 17 S C 0.090 174.607 174.600 -0.139 0.000 1.107 17 S CA -0.602 57.528 58.200 -0.115 0.000 0.993 17 S CB 1.642 64.788 63.200 -0.089 0.000 1.110 17 S HN 0.576 nan 8.310 nan 0.000 0.534 18 M N 0.993 120.480 119.600 -0.189 0.000 2.924 18 M HA 0.504 4.983 4.480 -0.001 0.000 0.271 18 M C -1.529 174.644 176.300 -0.211 0.000 1.280 18 M CA -0.638 54.540 55.300 -0.204 0.000 0.813 18 M CB 2.248 34.680 32.600 -0.280 0.000 1.658 18 M HN 0.521 nan 8.290 nan 0.000 0.467 19 K N 1.978 122.260 120.400 -0.197 0.000 2.897 19 K HA 0.335 4.654 4.320 -0.001 0.000 0.243 19 K C -1.482 175.013 176.600 -0.176 0.000 1.189 19 K CA -0.317 55.874 56.287 -0.160 0.000 1.032 19 K CB 1.071 33.555 32.500 -0.026 0.000 1.302 19 K HN 0.509 nan 8.250 nan 0.000 0.568 20 L N 1.486 122.492 121.223 -0.361 0.000 2.483 20 L HA 0.249 4.588 4.340 -0.001 0.000 0.277 20 L C 0.440 177.192 176.870 -0.198 0.000 1.248 20 L CA 0.946 55.564 54.840 -0.371 0.000 0.825 20 L CB 1.097 42.649 42.059 -0.846 0.000 1.096 20 L HN 0.643 nan 8.230 nan 0.000 0.512 21 S N -0.697 115.017 115.700 0.024 0.000 2.688 21 S HA 0.764 5.234 4.470 -0.001 0.000 0.275 21 S C -1.096 173.616 174.600 0.187 0.000 1.175 21 S CA -0.676 57.531 58.200 0.012 0.000 0.818 21 S CB 2.282 65.346 63.200 -0.227 0.000 1.157 21 S HN 0.831 nan 8.310 nan 0.000 0.482 22 c N -0.384 118.189 118.600 -0.045 0.000 3.276 22 c HA 0.743 5.312 4.570 -0.001 0.000 0.394 22 c C -1.102 172.850 174.090 -0.231 0.000 1.065 22 c CA -0.857 55.389 56.329 -0.138 0.000 1.159 22 c CB 0.078 42.456 42.510 -0.221 0.000 1.527 22 c HN 0.902 nan 8.230 nan 0.000 0.571 23 V N 2.332 122.117 119.914 -0.216 0.000 2.628 23 V HA 0.899 5.019 4.120 -0.001 0.000 0.306 23 V C 0.460 176.397 176.094 -0.262 0.000 1.045 23 V CA 0.538 62.699 62.300 -0.232 0.000 0.905 23 V CB 1.721 33.446 31.823 -0.164 0.000 0.997 23 V HN 2.039 nan 8.190 nan 0.000 0.436 24 A N 4.618 127.229 122.820 -0.348 0.000 2.327 24 A HA 0.799 5.118 4.320 -0.001 0.000 0.283 24 A C 0.044 177.504 177.584 -0.206 0.000 1.127 24 A CA -0.076 51.718 52.037 -0.405 0.000 0.810 24 A CB 1.199 19.691 19.000 -0.846 0.000 1.066 24 A HN 1.127 nan 8.150 nan 0.000 0.492 25 S N 0.195 115.797 115.700 -0.163 0.000 2.599 25 S HA 0.694 5.164 4.470 -0.001 0.000 0.294 25 S C 0.969 175.509 174.600 -0.100 0.000 1.094 25 S CA 0.716 58.864 58.200 -0.086 0.000 0.931 25 S CB 1.292 64.443 63.200 -0.082 0.000 1.093 25 S HN 2.486 nan 8.310 nan 0.000 0.488 26 G N 2.750 111.499 108.800 -0.086 0.000 3.444 26 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.222 26 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.222 26 G C 0.269 174.991 174.900 -0.296 0.000 1.358 26 G CA 0.420 45.438 45.100 -0.136 0.000 0.880 26 G HN 1.500 nan 8.290 nan 0.000 0.555 27 F N 2.589 122.172 119.950 -0.611 0.000 2.629 27 F HA 0.493 5.020 4.527 -0.001 0.000 0.369 27 F C 0.451 175.873 175.800 -0.629 0.000 1.125 27 F CA 1.069 58.482 58.000 -0.978 0.000 1.330 27 F CB 0.899 39.525 39.000 -0.622 0.000 1.071 27 F HN 0.415 nan 8.300 nan 0.000 0.595 28 T N 7.109 120.759 114.554 -1.508 0.000 3.446 28 T HA 0.250 4.599 4.350 -0.001 0.000 0.274 28 T C -1.482 172.807 174.700 -0.684 0.000 0.834 28 T CA -0.365 60.861 62.100 -1.457 0.000 1.479 28 T CB -0.980 67.515 68.868 -0.621 0.000 0.880 28 T HN 0.432 nan 8.240 nan 0.000 0.567 29 F N 4.241 123.878 119.950 -0.521 0.000 2.329 29 F HA 0.453 4.979 4.527 -0.001 0.000 0.362 29 F C 1.746 177.577 175.800 0.052 0.000 1.113 29 F CA -1.769 56.247 58.000 0.026 0.000 1.212 29 F CB -0.093 39.127 39.000 0.367 0.000 1.509 29 F HN 0.410 nan 8.300 nan 0.000 0.546 30 N N 2.051 120.844 118.700 0.155 0.000 1.766 30 N HA -0.351 4.388 4.740 -0.001 0.000 0.130 30 N C 0.028 175.563 175.510 0.042 0.000 0.518 30 N CA 1.871 54.950 53.050 0.049 0.000 0.812 30 N CB -0.321 38.160 38.487 -0.010 0.000 0.765 30 N HN 0.479 nan 8.380 nan 0.000 1.327 31 N N 0.283 118.985 118.700 0.003 0.000 2.448 31 N HA 0.283 5.023 4.740 -0.001 0.000 0.279 31 N C -0.945 174.587 175.510 0.037 0.000 1.025 31 N CA -0.306 52.693 53.050 -0.086 0.000 0.898 31 N CB 1.788 40.214 38.487 -0.102 0.000 1.303 31 N HN 0.259 nan 8.380 nan 0.000 0.495 32 Y N -0.128 120.332 120.300 0.266 0.000 3.068 32 Y HA 0.803 5.352 4.550 -0.001 0.000 0.302 32 Y C -1.282 174.848 175.900 0.383 0.000 1.610 32 Y CA -1.168 57.125 58.100 0.321 0.000 1.078 32 Y CB 0.962 39.593 38.460 0.284 0.000 1.418 32 Y HN 0.421 nan 8.280 nan 0.000 0.525 33 W N -0.047 121.563 121.300 0.518 0.000 3.146 33 W HA 0.761 5.420 4.660 -0.002 0.000 0.319 33 W C -2.334 174.377 176.519 0.320 0.000 1.258 33 W CA -1.767 55.792 57.345 0.356 0.000 1.189 33 W CB 1.238 30.786 29.460 0.147 0.000 1.412 33 W HN 0.619 nan 8.180 nan 0.000 0.567 34 M N 2.730 122.453 119.600 0.205 0.000 2.520 34 M HA 0.492 4.971 4.480 -0.001 0.000 0.283 34 M C -0.627 175.664 176.300 -0.015 0.000 1.237 34 M CA -0.528 54.681 55.300 -0.152 0.000 0.885 34 M CB 2.599 35.047 32.600 -0.253 0.000 1.727 34 M HN 0.542 nan 8.290 nan 0.000 0.468 35 S N 0.127 115.710 115.700 -0.194 0.000 2.588 35 S HA 0.754 5.224 4.470 -0.001 0.000 0.269 35 S C -2.387 172.013 174.600 -0.335 0.000 1.157 35 S CA -0.881 57.287 58.200 -0.053 0.000 0.824 35 S CB 1.439 64.840 63.200 0.334 0.000 1.126 35 S HN 0.690 nan 8.310 nan 0.000 0.464 36 W N 1.230 122.441 121.300 -0.149 0.000 2.376 36 W HA 0.678 5.338 4.660 -0.001 0.000 0.312 36 W C -0.577 175.881 176.519 -0.102 0.000 1.060 36 W CA -0.583 56.710 57.345 -0.086 0.000 1.221 36 W CB 1.630 31.090 29.460 0.000 0.000 1.281 36 W HN 0.598 nan 8.180 nan 0.000 0.456 37 V N 4.525 124.524 119.914 0.140 0.000 2.732 37 V HA 0.661 4.780 4.120 -0.001 0.000 0.310 37 V C 0.028 176.229 176.094 0.177 0.000 1.053 37 V CA -1.245 61.152 62.300 0.163 0.000 0.957 37 V CB 1.808 33.715 31.823 0.139 0.000 1.018 37 V HN 0.539 nan 8.190 nan 0.000 0.452 38 R N 3.372 123.920 120.500 0.079 0.000 2.698 38 R HA 0.623 4.962 4.340 -0.001 0.000 0.275 38 R C -1.680 174.574 176.300 -0.076 0.000 1.001 38 R CA -0.681 55.278 56.100 -0.235 0.000 0.896 38 R CB 2.321 32.278 30.300 -0.572 0.000 1.218 38 R HN 0.789 nan 8.270 nan 0.000 0.462 39 Q N 2.543 122.245 119.800 -0.163 0.000 2.263 39 Q HA 0.339 4.678 4.340 -0.001 0.000 0.266 39 Q C -1.827 174.145 176.000 -0.047 0.000 1.002 39 Q CA -0.473 55.331 55.803 0.001 0.000 0.790 39 Q CB 2.043 30.903 28.738 0.203 0.000 1.272 39 Q HN 0.849 nan 8.270 nan 0.000 0.435 40 S N 2.705 118.397 115.700 -0.012 0.000 2.599 40 S HA 0.646 5.115 4.470 -0.001 0.000 0.294 40 S C -2.076 172.544 174.600 0.032 0.000 1.094 40 S CA -1.211 56.990 58.200 0.002 0.000 0.931 40 S CB 1.796 64.996 63.200 0.000 0.000 1.093 40 S HN 0.591 nan 8.310 nan 0.000 0.488 41 P HA -0.113 nan 4.420 nan 0.000 0.218 41 P C 0.848 178.174 177.300 0.044 0.000 1.148 41 P CA 1.295 64.421 63.100 0.045 0.000 0.822 41 P CB -0.025 31.704 31.700 0.048 0.000 0.784 42 E N 0.909 121.134 120.200 0.043 0.000 2.085 42 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 42 E C 2.000 178.626 176.600 0.044 0.000 0.994 42 E CA 1.441 57.867 56.400 0.042 0.000 0.801 42 E CB -0.330 29.396 29.700 0.043 0.000 0.743 42 E HN 0.499 nan 8.360 nan 0.000 0.453 43 K N -0.217 120.211 120.400 0.046 0.000 2.380 43 K HA 0.252 4.571 4.320 -0.001 0.000 0.198 43 K C 0.987 177.625 176.600 0.062 0.000 1.070 43 K CA 0.424 56.743 56.287 0.053 0.000 1.040 43 K CB 0.805 33.337 32.500 0.054 0.000 0.903 43 K HN 0.123 nan 8.250 nan 0.000 0.549 44 G N 2.005 110.842 108.800 0.062 0.000 2.569 44 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.259 44 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.259 44 G C -0.626 174.334 174.900 0.099 0.000 1.263 44 G CA -0.074 45.071 45.100 0.076 0.000 0.928 44 G HN 0.180 nan 8.290 nan 0.000 0.572 45 L N 0.952 122.252 121.223 0.129 0.000 2.371 45 L HA 0.647 4.987 4.340 -0.001 0.000 0.272 45 L C 0.556 177.532 176.870 0.176 0.000 1.124 45 L CA -0.003 54.948 54.840 0.184 0.000 0.816 45 L CB 1.428 43.626 42.059 0.231 0.000 1.129 45 L HN 0.786 nan 8.230 nan 0.000 0.448 46 E N 2.216 122.529 120.200 0.188 0.000 2.291 46 E HA 0.109 4.459 4.350 -0.001 0.000 0.276 46 E C -1.685 175.057 176.600 0.238 0.000 0.896 46 E CA -0.801 55.719 56.400 0.199 0.000 0.774 46 E CB 1.113 30.898 29.700 0.142 0.000 1.227 46 E HN 0.478 nan 8.360 nan 0.000 0.413 47 W N 6.606 127.978 121.300 0.120 0.000 2.469 47 W HA 0.187 4.846 4.660 -0.001 0.000 0.321 47 W C -0.373 176.214 176.519 0.114 0.000 1.415 47 W CA 0.005 57.419 57.345 0.116 0.000 1.308 47 W CB 0.685 30.202 29.460 0.095 0.000 1.368 47 W HN 0.405 nan 8.180 nan 0.000 0.546 48 V N 5.736 125.385 119.914 -0.442 0.000 2.398 48 V HA 0.234 4.353 4.120 -0.001 0.000 0.236 48 V C 1.213 176.643 176.094 -1.106 0.000 1.054 48 V CA 1.461 63.472 62.300 -0.481 0.000 1.060 48 V CB -1.133 30.665 31.823 -0.043 0.000 0.707 48 V HN 0.703 nan 8.190 nan 0.000 0.480 49 A N -0.748 121.465 122.820 -1.011 0.000 2.578 49 A HA 0.824 5.143 4.320 -0.001 0.000 0.255 49 A C -0.528 176.674 177.584 -0.637 0.000 1.251 49 A CA -0.354 51.099 52.037 -0.973 0.000 0.882 49 A CB 1.834 20.549 19.000 -0.476 0.000 1.416 49 A HN 0.344 nan 8.150 nan 0.000 0.462 50 E N -0.219 119.870 120.200 -0.185 0.000 3.664 50 E HA 0.170 4.519 4.350 -0.001 0.000 0.378 50 E C -1.849 174.839 176.600 0.147 0.000 1.032 50 E CA -0.282 56.254 56.400 0.227 0.000 0.817 50 E CB 0.618 30.735 29.700 0.694 0.000 1.281 50 E HN 0.682 nan 8.360 nan 0.000 0.488 51 I N 3.021 123.658 120.570 0.111 0.000 3.468 51 I HA 0.505 4.674 4.170 -0.001 0.000 0.299 51 I C -0.270 175.948 176.117 0.168 0.000 1.141 51 I CA -0.587 60.737 61.300 0.041 0.000 0.950 51 I CB 0.925 38.840 38.000 -0.143 0.000 1.522 51 I HN 0.639 nan 8.210 nan 0.000 0.699 52 R N 3.244 123.813 120.500 0.116 0.000 2.518 52 R HA 0.238 4.577 4.340 -0.001 0.000 0.287 52 R C -1.350 174.998 176.300 0.079 0.000 1.135 52 R CA -0.557 55.652 56.100 0.182 0.000 0.967 52 R CB 1.124 31.561 30.300 0.229 0.000 1.212 52 R HN 0.619 nan 8.270 nan 0.000 0.422 53 L N 3.749 124.944 121.223 -0.046 0.000 2.616 53 L HA 0.229 4.568 4.340 -0.001 0.000 0.229 53 L C 1.294 178.057 176.870 -0.179 0.000 1.110 53 L CA 0.305 55.005 54.840 -0.232 0.000 0.884 53 L CB -0.141 41.473 42.059 -0.741 0.000 1.115 53 L HN 0.831 nan 8.230 nan 0.000 0.481 54 N N -0.176 118.468 118.700 -0.093 0.000 2.374 54 N HA -0.370 4.370 4.740 -0.001 0.000 0.186 54 N C 1.291 176.771 175.510 -0.050 0.000 0.791 54 N CA 1.949 54.965 53.050 -0.056 0.000 0.955 54 N CB -0.087 38.388 38.487 -0.020 0.000 1.027 54 N HN 0.545 nan 8.380 nan 0.000 0.954 55 S N -2.807 112.876 115.700 -0.029 0.000 2.733 55 S HA -0.105 4.364 4.470 -0.001 0.000 0.102 55 S C -0.934 173.687 174.600 0.036 0.000 0.641 55 S CA 0.193 58.391 58.200 -0.003 0.000 1.568 55 S CB -0.854 62.345 63.200 -0.003 0.000 0.857 55 S HN 0.650 nan 8.310 nan 0.000 0.521 56 D N 3.191 123.619 120.400 0.047 0.000 2.401 56 D HA 0.212 4.851 4.640 -0.001 0.000 0.254 56 D C 1.460 177.839 176.300 0.133 0.000 1.192 56 D CA 0.543 54.591 54.000 0.080 0.000 0.885 56 D CB 0.577 41.426 40.800 0.083 0.000 1.147 56 D HN 0.334 nan 8.370 nan 0.000 0.478 57 N N 3.765 122.562 118.700 0.161 0.000 2.090 57 N HA -0.250 4.489 4.740 -0.001 0.000 0.196 57 N C -0.235 175.610 175.510 0.559 0.000 1.017 57 N CA 1.582 54.797 53.050 0.274 0.000 0.890 57 N CB -0.592 37.986 38.487 0.152 0.000 1.080 57 N HN 0.382 nan 8.380 nan 0.000 0.576 58 F N 0.259 120.258 119.950 0.083 0.000 2.547 58 F HA 0.739 5.265 4.527 -0.001 0.000 0.316 58 F C -0.096 175.756 175.800 0.085 0.000 1.121 58 F CA -1.402 56.657 58.000 0.099 0.000 0.911 58 F CB 2.089 41.147 39.000 0.096 0.000 1.179 58 F HN 0.523 nan 8.300 nan 0.000 0.443 59 A N 1.847 124.794 122.820 0.211 0.000 2.455 59 A HA 0.809 5.129 4.320 -0.001 0.000 0.300 59 A C -0.559 177.058 177.584 0.055 0.000 1.040 59 A CA -0.497 51.618 52.037 0.130 0.000 0.697 59 A CB 1.513 20.613 19.000 0.168 0.000 1.265 59 A HN 0.750 nan 8.150 nan 0.000 0.407 60 T N -0.769 113.721 114.554 -0.106 0.000 2.888 60 T HA 0.890 5.239 4.350 -0.001 0.000 0.288 60 T C -0.852 173.552 174.700 -0.494 0.000 1.063 60 T CA -0.660 61.404 62.100 -0.060 0.000 1.010 60 T CB 1.433 70.415 68.868 0.191 0.000 1.214 60 T HN 0.828 nan 8.240 nan 0.000 0.533 61 H N -0.791 118.409 119.070 0.216 0.000 3.129 61 H HA 0.586 5.141 4.556 -0.001 0.000 0.342 61 H C -1.483 174.038 175.328 0.322 0.000 1.092 61 H CA -0.597 55.661 56.048 0.350 0.000 1.310 61 H CB 0.910 30.860 29.762 0.313 0.000 1.932 61 H HN 0.634 nan 8.280 nan 0.000 0.507 62 Y N 0.665 121.175 120.300 0.349 0.000 3.224 62 Y HA 0.917 5.466 4.550 -0.002 0.000 0.301 62 Y C 0.110 176.164 175.900 0.257 0.000 1.663 62 Y CA -0.656 57.518 58.100 0.123 0.000 0.995 62 Y CB 0.590 39.017 38.460 -0.054 0.000 1.381 62 Y HN 0.760 nan 8.280 nan 0.000 0.643 63 A N -0.682 122.301 122.820 0.272 0.000 2.599 63 A HA 0.455 4.774 4.320 -0.001 0.000 0.290 63 A C 0.654 178.308 177.584 0.117 0.000 1.101 63 A CA -0.111 52.076 52.037 0.250 0.000 0.674 63 A CB 0.459 19.681 19.000 0.370 0.000 1.277 63 A HN 0.810 nan 8.150 nan 0.000 0.419 64 E N 0.138 120.406 120.200 0.113 0.000 2.549 64 E HA -0.312 4.038 4.350 -0.001 0.000 0.249 64 E C 0.341 176.956 176.600 0.025 0.000 1.084 64 E CA 2.405 58.845 56.400 0.065 0.000 1.243 64 E CB -0.474 29.267 29.700 0.069 0.000 1.105 64 E HN 0.471 nan 8.360 nan 0.000 0.477 65 S N -0.243 115.460 115.700 0.004 0.000 2.204 65 S HA 0.375 4.844 4.470 -0.001 0.000 0.178 65 S C 0.029 174.555 174.600 -0.124 0.000 1.493 65 S CA -0.085 58.096 58.200 -0.032 0.000 1.266 65 S CB 1.486 64.688 63.200 0.004 0.000 1.232 65 S HN 0.411 nan 8.310 nan 0.000 0.406 66 V N -1.553 118.232 119.914 -0.214 0.000 3.071 66 V HA 0.201 4.320 4.120 -0.001 0.000 0.244 66 V C 0.499 176.313 176.094 -0.466 0.000 1.644 66 V CA -0.553 61.419 62.300 -0.548 0.000 1.090 66 V CB -0.743 30.710 31.823 -0.617 0.000 0.981 66 V HN 0.493 nan 8.190 nan 0.000 0.422 67 K N 2.083 122.345 120.400 -0.230 0.000 2.344 67 K HA 0.487 4.806 4.320 -0.001 0.000 0.260 67 K C 1.338 177.811 176.600 -0.211 0.000 0.988 67 K CA 0.715 56.843 56.287 -0.265 0.000 0.909 67 K CB 0.091 32.500 32.500 -0.152 0.000 0.968 67 K HN 0.952 nan 8.250 nan 0.000 0.505 68 G N 1.148 109.818 108.800 -0.217 0.000 2.562 68 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.241 68 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.241 68 G C 0.977 175.844 174.900 -0.057 0.000 1.120 68 G CA 0.752 45.783 45.100 -0.116 0.000 0.673 68 G HN 0.677 nan 8.290 nan 0.000 0.519 69 K N -0.640 119.739 120.400 -0.036 0.000 2.202 69 K HA 0.332 4.651 4.320 -0.001 0.000 0.201 69 K C 0.461 177.356 176.600 0.491 0.000 1.051 69 K CA 0.872 57.277 56.287 0.197 0.000 0.977 69 K CB 0.342 33.016 32.500 0.289 0.000 0.792 69 K HN 0.414 nan 8.250 nan 0.000 0.469 70 F N 0.966 120.872 119.950 -0.074 0.000 2.620 70 F HA 0.502 5.028 4.527 -0.002 0.000 0.320 70 F C -0.296 175.515 175.800 0.017 0.000 1.069 70 F CA -2.951 55.030 58.000 -0.031 0.000 0.953 70 F CB 0.683 39.676 39.000 -0.011 0.000 1.322 70 F HN -0.146 nan 8.300 nan 0.000 0.479 71 I N 0.496 121.243 120.570 0.296 0.000 2.571 71 I HA 0.628 4.797 4.170 -0.001 0.000 0.289 71 I C -1.255 175.049 176.117 0.312 0.000 1.115 71 I CA -0.551 60.946 61.300 0.328 0.000 1.045 71 I CB 1.785 39.872 38.000 0.145 0.000 1.238 71 I HN 0.588 nan 8.210 nan 0.000 0.424 72 I N 6.047 126.844 120.570 0.379 0.000 2.720 72 I HA 0.702 4.871 4.170 -0.001 0.000 0.287 72 I C -0.009 176.232 176.117 0.208 0.000 1.090 72 I CA 0.692 62.117 61.300 0.208 0.000 1.384 72 I CB 0.919 38.980 38.000 0.102 0.000 1.420 72 I HN 1.033 nan 8.210 nan 0.000 0.575 73 S N 6.363 122.180 115.700 0.194 0.000 2.565 73 S HA 0.663 5.133 4.470 -0.001 0.000 0.274 73 S C -0.882 173.868 174.600 0.250 0.000 1.144 73 S CA -1.062 57.286 58.200 0.246 0.000 0.849 73 S CB 1.622 65.023 63.200 0.335 0.000 1.103 73 S HN 0.959 nan 8.310 nan 0.000 0.455 74 R N 0.947 121.612 120.500 0.276 0.000 2.808 74 R HA 0.525 4.865 4.340 -0.001 0.000 0.254 74 R C -2.651 173.858 176.300 0.349 0.000 1.145 74 R CA -0.239 56.018 56.100 0.261 0.000 1.066 74 R CB 1.108 31.444 30.300 0.060 0.000 1.268 74 R HN 0.701 nan 8.270 nan 0.000 0.447 75 D N 2.774 123.366 120.400 0.321 0.000 2.391 75 D HA 0.225 4.864 4.640 -0.001 0.000 0.245 75 D C -0.160 176.280 176.300 0.234 0.000 1.069 75 D CA -0.472 53.711 54.000 0.305 0.000 0.831 75 D CB 2.111 43.070 40.800 0.264 0.000 1.204 75 D HN 0.490 nan 8.370 nan 0.000 0.503 76 D N 0.189 120.755 120.400 0.278 0.000 2.133 76 D HA -0.223 4.416 4.640 -0.001 0.000 0.195 76 D C 2.035 178.467 176.300 0.220 0.000 0.997 76 D CA 1.496 55.679 54.000 0.306 0.000 0.840 76 D CB -0.224 40.806 40.800 0.384 0.000 0.947 76 D HN 0.391 nan 8.370 nan 0.000 0.452 77 S N 0.665 116.471 115.700 0.177 0.000 2.372 77 S HA -0.295 4.175 4.470 -0.001 0.000 0.227 77 S C 1.756 176.426 174.600 0.116 0.000 1.044 77 S CA 1.458 59.733 58.200 0.126 0.000 1.050 77 S CB -0.402 62.861 63.200 0.105 0.000 0.901 77 S HN 0.206 nan 8.310 nan 0.000 0.447 78 K N 1.058 121.539 120.400 0.134 0.000 2.296 78 K HA 0.143 4.463 4.320 -0.001 0.000 0.200 78 K C 1.072 177.729 176.600 0.095 0.000 1.048 78 K CA 0.678 57.042 56.287 0.129 0.000 0.966 78 K CB -0.131 32.485 32.500 0.194 0.000 0.754 78 K HN 0.569 nan 8.250 nan 0.000 0.466 79 S N -0.163 115.596 115.700 0.098 0.000 3.127 79 S HA -0.235 4.234 4.470 -0.001 0.000 0.281 79 S C 0.110 174.649 174.600 -0.101 0.000 1.293 79 S CA 1.102 59.327 58.200 0.041 0.000 1.156 79 S CB -1.611 61.622 63.200 0.055 0.000 1.389 79 S HN 0.348 nan 8.310 nan 0.000 0.672 80 R N 0.623 121.091 120.500 -0.053 0.000 2.782 80 R HA 0.771 5.110 4.340 -0.001 0.000 0.258 80 R C -0.364 175.855 176.300 -0.136 0.000 1.055 80 R CA -0.898 55.101 56.100 -0.169 0.000 1.065 80 R CB 1.041 31.187 30.300 -0.255 0.000 1.172 80 R HN 0.316 nan 8.270 nan 0.000 0.510 81 L N 2.239 123.339 121.223 -0.205 0.000 2.427 81 L HA 0.405 4.745 4.340 -0.001 0.000 0.264 81 L C -1.636 175.297 176.870 0.105 0.000 0.989 81 L CA -0.666 54.161 54.840 -0.021 0.000 0.865 81 L CB 0.813 42.792 42.059 -0.133 0.000 1.209 81 L HN 0.574 nan 8.230 nan 0.000 0.430 82 Y N 4.505 124.904 120.300 0.164 0.000 2.310 82 Y HA 0.455 5.004 4.550 -0.001 0.000 0.326 82 Y C -0.034 175.884 175.900 0.030 0.000 1.151 82 Y CA -0.362 57.800 58.100 0.104 0.000 1.195 82 Y CB 1.669 40.155 38.460 0.044 0.000 1.210 82 Y HN 0.527 nan 8.280 nan 0.000 0.483 83 L N 3.734 124.891 121.223 -0.110 0.000 2.492 83 L HA 0.335 4.674 4.340 -0.001 0.000 0.258 83 L C -1.013 175.606 176.870 -0.420 0.000 1.028 83 L CA -0.237 54.337 54.840 -0.442 0.000 0.900 83 L CB 0.811 42.028 42.059 -1.403 0.000 1.191 83 L HN 0.568 nan 8.230 nan 0.000 0.459 84 Q N 5.334 125.015 119.800 -0.198 0.000 2.294 84 Q HA 0.492 4.832 4.340 -0.001 0.000 0.257 84 Q C -0.868 174.992 176.000 -0.232 0.000 0.955 84 Q CA -0.079 55.605 55.803 -0.198 0.000 0.936 84 Q CB 1.566 30.249 28.738 -0.090 0.000 1.188 84 Q HN 0.617 nan 8.270 nan 0.000 0.420 85 M N 1.671 121.020 119.600 -0.419 0.000 2.243 85 M HA 0.522 5.001 4.480 -0.001 0.000 0.324 85 M C -1.191 174.912 176.300 -0.328 0.000 1.031 85 M CA -0.713 54.209 55.300 -0.630 0.000 0.949 85 M CB 1.289 33.063 32.600 -1.376 0.000 1.615 85 M HN 0.286 nan 8.290 nan 0.000 0.430 86 N N 0.250 118.885 118.700 -0.109 0.000 2.312 86 N HA 0.473 5.213 4.740 -0.001 0.000 0.296 86 N C -0.424 175.097 175.510 0.019 0.000 1.193 86 N CA -0.614 52.407 53.050 -0.048 0.000 0.773 86 N CB 1.960 40.438 38.487 -0.015 0.000 1.435 86 N HN 0.881 nan 8.380 nan 0.000 0.484 87 S N 0.384 116.084 115.700 0.001 0.000 3.748 87 S HA -0.153 4.316 4.470 -0.001 0.000 0.329 87 S C -0.222 174.405 174.600 0.044 0.000 1.104 87 S CA -0.141 58.073 58.200 0.024 0.000 0.954 87 S CB -1.349 61.875 63.200 0.040 0.000 0.910 87 S HN 0.438 nan 8.310 nan 0.000 0.494 88 L N 1.188 122.417 121.223 0.011 0.000 2.525 88 L HA 0.211 4.551 4.340 -0.001 0.000 0.278 88 L C 1.227 178.122 176.870 0.043 0.000 1.218 88 L CA 0.703 55.555 54.840 0.020 0.000 0.878 88 L CB 0.324 42.350 42.059 -0.055 0.000 1.127 88 L HN 0.414 nan 8.230 nan 0.000 0.492 89 R N 1.279 121.823 120.500 0.073 0.000 2.960 89 R HA 0.494 4.833 4.340 -0.001 0.000 0.249 89 R C 0.746 177.087 176.300 0.069 0.000 1.192 89 R CA -0.287 55.852 56.100 0.065 0.000 1.035 89 R CB 1.300 31.642 30.300 0.070 0.000 1.234 89 R HN 0.710 nan 8.270 nan 0.000 0.493 90 A N 0.874 123.730 122.820 0.061 0.000 1.865 90 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 90 A C 1.757 179.384 177.584 0.073 0.000 1.191 90 A CA 1.872 53.947 52.037 0.064 0.000 0.623 90 A CB -0.566 18.467 19.000 0.055 0.000 0.826 90 A HN 0.827 nan 8.150 nan 0.000 0.444 91 E N 0.620 120.863 120.200 0.072 0.000 2.200 91 E HA -0.228 4.121 4.350 -0.001 0.000 0.211 91 E C 1.225 177.884 176.600 0.099 0.000 1.048 91 E CA 1.856 58.303 56.400 0.078 0.000 0.851 91 E CB -0.286 29.460 29.700 0.077 0.000 0.747 91 E HN 0.660 nan 8.360 nan 0.000 0.462 92 D N -0.031 120.447 120.400 0.130 0.000 2.378 92 D HA -0.042 4.597 4.640 -0.001 0.000 0.227 92 D C -0.066 176.335 176.300 0.169 0.000 1.012 92 D CA 0.471 54.586 54.000 0.191 0.000 0.905 92 D CB -0.121 40.825 40.800 0.244 0.000 0.895 92 D HN 0.149 nan 8.370 nan 0.000 0.532 93 T N 0.838 115.456 114.554 0.106 0.000 2.916 93 T HA 0.442 4.791 4.350 -0.001 0.000 0.303 93 T C 0.707 175.427 174.700 0.035 0.000 1.025 93 T CA -0.070 62.080 62.100 0.083 0.000 1.142 93 T CB 1.670 70.578 68.868 0.067 0.000 0.947 93 T HN 0.256 nan 8.240 nan 0.000 0.544 94 G N 1.549 110.356 108.800 0.012 0.000 2.323 94 G HA2 0.415 4.374 3.960 -0.001 0.000 0.291 94 G HA3 0.415 4.374 3.960 -0.001 0.000 0.291 94 G C -1.837 172.971 174.900 -0.154 0.000 1.278 94 G CA -0.987 44.045 45.100 -0.113 0.000 0.860 94 G HN 0.681 nan 8.290 nan 0.000 0.504 95 I N 0.545 120.935 120.570 -0.300 0.000 2.377 95 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 95 I C -1.085 174.667 176.117 -0.608 0.000 0.987 95 I CA -0.656 60.440 61.300 -0.340 0.000 1.185 95 I CB 1.658 39.429 38.000 -0.381 0.000 1.341 95 I HN 0.362 nan 8.210 nan 0.000 0.455 96 Y N 5.366 125.514 120.300 -0.254 0.000 2.353 96 Y HA 0.369 4.918 4.550 -0.002 0.000 0.340 96 Y C -0.265 175.594 175.900 -0.068 0.000 0.972 96 Y CA -0.453 57.590 58.100 -0.094 0.000 1.157 96 Y CB 0.647 39.176 38.460 0.113 0.000 1.157 96 Y HN 0.322 nan 8.280 nan 0.000 0.495 97 Y N 1.709 122.166 120.300 0.263 0.000 2.299 97 Y HA 0.372 4.922 4.550 -0.001 0.000 0.326 97 Y C 0.281 176.124 175.900 -0.096 0.000 1.164 97 Y CA -1.469 56.721 58.100 0.151 0.000 1.234 97 Y CB 1.081 39.707 38.460 0.277 0.000 1.219 97 Y HN 0.593 nan 8.280 nan 0.000 0.497 98 c N 5.345 123.873 118.600 -0.118 0.000 2.293 98 c HA 0.806 5.375 4.570 -0.001 0.000 0.323 98 c C -0.812 172.965 174.090 -0.522 0.000 1.240 98 c CA -0.731 55.209 56.329 -0.647 0.000 1.497 98 c CB -0.800 41.246 42.510 -0.773 0.000 2.171 98 c HN 0.736 nan 8.230 nan 0.000 0.465 99 V N 8.599 128.106 119.914 -0.679 0.000 2.531 99 V HA 0.846 4.966 4.120 -0.001 0.000 0.301 99 V C -0.908 174.790 176.094 -0.660 0.000 1.034 99 V CA -0.450 61.418 62.300 -0.720 0.000 0.865 99 V CB 1.673 32.710 31.823 -1.311 0.000 0.995 99 V HN 1.055 nan 8.190 nan 0.000 0.424 100 L N 4.272 125.186 121.223 -0.514 0.000 2.386 100 L HA 0.981 5.321 4.340 -0.001 0.000 0.271 100 L C -0.752 175.858 176.870 -0.435 0.000 0.993 100 L CA -0.693 53.813 54.840 -0.556 0.000 0.819 100 L CB 1.841 43.630 42.059 -0.450 0.000 1.294 100 L HN 0.855 nan 8.230 nan 0.000 0.414 101 R N 4.174 124.159 120.500 -0.857 0.000 2.628 101 R HA 0.775 5.114 4.340 -0.001 0.000 0.288 101 R C -3.013 173.258 176.300 -0.048 0.000 0.980 101 R CA -1.803 54.055 56.100 -0.403 0.000 0.891 101 R CB 2.394 32.488 30.300 -0.343 0.000 1.188 101 R HN 0.621 nan 8.270 nan 0.000 0.450 102 P HA 0.215 nan 4.420 nan 0.000 0.284 102 P C -0.392 177.288 177.300 0.633 0.000 1.258 102 P CA -0.514 62.977 63.100 0.652 0.000 0.824 102 P CB 1.314 33.613 31.700 1.000 0.000 1.038 103 L N 1.967 123.428 121.223 0.395 0.000 2.939 103 L HA 0.214 4.553 4.340 -0.001 0.000 0.239 103 L C 0.630 177.540 176.870 0.066 0.000 1.325 103 L CA -0.289 54.682 54.840 0.218 0.000 1.170 103 L CB -1.276 40.854 42.059 0.118 0.000 1.538 103 L HN 0.215 nan 8.230 nan 0.000 0.452 104 F N -1.564 118.449 119.950 0.105 0.000 2.426 104 F HA -0.030 4.496 4.527 -0.001 0.000 0.309 104 F C 1.548 177.379 175.800 0.051 0.000 1.246 104 F CA 0.110 58.154 58.000 0.074 0.000 1.229 104 F CB 0.094 39.127 39.000 0.056 0.000 1.255 104 F HN -0.041 nan 8.300 nan 0.000 0.558 105 Y N 0.122 120.518 120.300 0.160 0.000 2.089 105 Y HA -0.152 4.397 4.550 -0.001 0.000 0.282 105 Y C 0.004 175.868 175.900 -0.060 0.000 1.139 105 Y CA 1.619 59.712 58.100 -0.012 0.000 1.123 105 Y CB -0.084 38.359 38.460 -0.027 0.000 0.980 105 Y HN 0.288 nan 8.280 nan 0.000 0.493 106 Y N -1.448 118.929 120.300 0.129 0.000 2.479 106 Y HA 0.613 5.162 4.550 -0.001 0.000 0.338 106 Y C -0.037 175.885 175.900 0.036 0.000 1.055 106 Y CA -1.248 56.875 58.100 0.038 0.000 1.023 106 Y CB 1.557 40.025 38.460 0.014 0.000 1.287 106 Y HN 0.108 nan 8.280 nan 0.000 0.447 107 A N 1.345 124.318 122.820 0.254 0.000 3.287 107 A HA 0.737 5.056 4.320 -0.001 0.000 0.299 107 A C -2.106 175.456 177.584 -0.037 0.000 1.086 107 A CA -0.133 51.909 52.037 0.008 0.000 0.586 107 A CB 0.688 19.633 19.000 -0.092 0.000 1.539 107 A HN 0.802 nan 8.150 nan 0.000 0.694 108 V N 0.960 120.783 119.914 -0.151 0.000 3.074 108 V HA 0.622 4.741 4.120 -0.001 0.000 0.314 108 V C -1.079 174.818 176.094 -0.328 0.000 1.117 108 V CA -0.073 62.120 62.300 -0.179 0.000 1.014 108 V CB 1.839 33.532 31.823 -0.217 0.000 1.057 108 V HN 1.222 nan 8.190 nan 0.000 0.438 109 D N 2.337 122.637 120.400 -0.166 0.000 2.393 109 D HA 0.221 4.860 4.640 -0.001 0.000 0.246 109 D C -1.069 175.003 176.300 -0.380 0.000 1.275 109 D CA 0.301 54.195 54.000 -0.178 0.000 0.979 109 D CB 0.753 41.554 40.800 0.002 0.000 1.101 109 D HN 0.467 nan 8.370 nan 0.000 0.505 110 Y N -2.688 117.626 120.300 0.022 0.000 2.633 110 Y HA 0.547 5.096 4.550 -0.001 0.000 0.339 110 Y C -0.544 175.435 175.900 0.132 0.000 1.045 110 Y CA -0.986 57.170 58.100 0.095 0.000 1.098 110 Y CB 1.713 40.174 38.460 0.003 0.000 1.296 110 Y HN 0.369 nan 8.280 nan 0.000 0.494 111 W N -0.910 120.410 121.300 0.034 0.000 3.047 111 W HA 0.697 5.356 4.660 -0.002 0.000 0.341 111 W C 0.108 176.601 176.519 -0.044 0.000 1.225 111 W CA -1.063 56.250 57.345 -0.053 0.000 1.150 111 W CB 1.234 30.629 29.460 -0.108 0.000 1.470 111 W HN 0.684 nan 8.180 nan 0.000 0.578 112 G N -0.201 108.728 108.800 0.215 0.000 3.175 112 G HA2 0.407 4.366 3.960 -0.001 0.000 0.153 112 G HA3 0.407 4.366 3.960 -0.001 0.000 0.153 112 G C -0.384 174.627 174.900 0.185 0.000 1.216 112 G CA -0.098 45.076 45.100 0.124 0.000 0.943 112 G HN 0.359 nan 8.290 nan 0.000 0.611 113 Q N -1.597 118.312 119.800 0.182 0.000 2.322 113 Q HA 0.432 4.771 4.340 -0.001 0.000 0.250 113 Q C 0.812 177.014 176.000 0.337 0.000 0.853 113 Q CA 0.940 56.879 55.803 0.226 0.000 0.951 113 Q CB 1.247 30.056 28.738 0.119 0.000 1.114 113 Q HN 1.257 nan 8.270 nan 0.000 0.523 114 G N -0.020 108.938 108.800 0.264 0.000 2.526 114 G HA2 0.015 3.974 3.960 -0.001 0.000 0.250 114 G HA3 0.015 3.974 3.960 -0.001 0.000 0.250 114 G C -0.716 174.236 174.900 0.087 0.000 1.289 114 G CA -0.531 44.662 45.100 0.154 0.000 0.947 114 G HN 0.571 nan 8.290 nan 0.000 0.517 115 T N -3.609 110.970 114.554 0.042 0.000 3.128 115 T HA 0.661 5.011 4.350 -0.001 0.000 0.363 115 T C -0.254 174.455 174.700 0.016 0.000 1.610 115 T CA 0.561 62.676 62.100 0.026 0.000 1.126 115 T CB 1.063 69.949 68.868 0.029 0.000 1.416 115 T HN 2.195 nan 8.240 nan 0.000 0.480 116 S N 0.784 116.477 115.700 -0.012 0.000 2.564 116 S HA 0.607 5.076 4.470 -0.001 0.000 0.278 116 S C -0.201 174.402 174.600 0.005 0.000 1.333 116 S CA -0.391 57.800 58.200 -0.015 0.000 1.048 116 S CB 0.149 63.318 63.200 -0.053 0.000 0.900 116 S HN 0.782 nan 8.310 nan 0.000 0.505 117 V N 4.304 124.245 119.914 0.046 0.000 2.531 117 V HA 0.494 4.613 4.120 -0.001 0.000 0.301 117 V C -0.416 175.694 176.094 0.027 0.000 1.034 117 V CA -0.658 61.659 62.300 0.029 0.000 0.865 117 V CB 2.176 34.030 31.823 0.051 0.000 0.995 117 V HN 0.986 nan 8.190 nan 0.000 0.424 118 T N 3.988 118.543 114.554 0.001 0.000 2.864 118 T HA 0.428 4.777 4.350 -0.001 0.000 0.299 118 T C -0.458 174.271 174.700 0.049 0.000 1.011 118 T CA -0.367 61.746 62.100 0.021 0.000 0.975 118 T CB 1.452 70.309 68.868 -0.018 0.000 0.962 118 T HN 0.299 nan 8.240 nan 0.000 0.448 119 V N 3.478 123.430 119.914 0.064 0.000 2.334 119 V HA 0.631 4.750 4.120 -0.001 0.000 0.267 119 V C 0.217 176.369 176.094 0.098 0.000 1.040 119 V CA -0.125 62.212 62.300 0.062 0.000 0.866 119 V CB 0.981 32.834 31.823 0.050 0.000 1.019 119 V HN 0.893 nan 8.190 nan 0.000 0.468 120 S N 2.532 118.302 115.700 0.117 0.000 2.564 120 S HA 0.400 4.869 4.470 -0.001 0.000 0.274 120 S C 0.869 175.513 174.600 0.073 0.000 1.124 120 S CA -0.314 57.967 58.200 0.134 0.000 0.869 120 S CB 2.246 65.625 63.200 0.298 0.000 1.105 120 S HN 0.712 nan 8.310 nan 0.000 0.472 121 S N 1.508 117.223 115.700 0.024 0.000 2.527 121 S HA 0.273 4.742 4.470 -0.001 0.000 0.222 121 S C 0.968 175.548 174.600 -0.033 0.000 0.985 121 S CA 0.295 58.492 58.200 -0.005 0.000 0.921 121 S CB -0.143 63.046 63.200 -0.017 0.000 0.772 121 S HN 0.790 nan 8.310 nan 0.000 0.529 122 A N 1.685 124.461 122.820 -0.074 0.000 2.710 122 A HA 0.769 5.089 4.320 -0.001 0.000 0.253 122 A C 0.151 177.692 177.584 -0.071 0.000 1.658 122 A CA -0.236 51.705 52.037 -0.160 0.000 0.851 122 A CB 0.287 19.030 19.000 -0.429 0.000 1.658 122 A HN 0.184 nan 8.150 nan 0.000 0.585 123 K N -1.843 118.498 120.400 -0.100 0.000 2.508 123 K HA 0.513 4.832 4.320 -0.001 0.000 0.260 123 K C -0.594 176.095 176.600 0.148 0.000 0.949 123 K CA -0.267 56.044 56.287 0.041 0.000 0.834 123 K CB 1.389 33.897 32.500 0.013 0.000 1.365 123 K HN 0.632 nan 8.250 nan 0.000 0.437 124 T N 1.713 116.392 114.554 0.208 0.000 2.908 124 T HA 0.263 4.612 4.350 -0.001 0.000 0.325 124 T C -0.517 174.312 174.700 0.214 0.000 1.092 124 T CA 0.422 62.680 62.100 0.263 0.000 1.125 124 T CB 0.161 69.136 68.868 0.178 0.000 1.016 124 T HN 0.531 nan 8.240 nan 0.000 0.550 125 T N 4.226 118.939 114.554 0.265 0.000 3.435 125 T HA 0.381 4.730 4.350 -0.001 0.000 0.344 125 T C -2.701 172.118 174.700 0.198 0.000 1.211 125 T CA -0.845 61.369 62.100 0.190 0.000 1.104 125 T CB 2.068 71.028 68.868 0.153 0.000 1.196 125 T HN 0.352 nan 8.240 nan 0.000 0.471 126 P HA 0.356 nan 4.420 nan 0.000 0.274 126 P C -2.842 174.419 177.300 -0.065 0.000 1.246 126 P CA -1.509 61.599 63.100 0.013 0.000 0.795 126 P CB -0.120 31.601 31.700 0.034 0.000 1.006 127 P HA 0.170 nan 4.420 nan 0.000 0.286 127 P C -0.620 176.562 177.300 -0.196 0.000 1.261 127 P CA -0.435 62.537 63.100 -0.213 0.000 0.821 127 P CB 0.649 32.074 31.700 -0.458 0.000 1.013 128 S N 1.365 116.931 115.700 -0.224 0.000 2.665 128 S HA 0.238 4.707 4.470 -0.001 0.000 0.230 128 S C 0.625 174.752 174.600 -0.789 0.000 1.326 128 S CA -0.593 57.371 58.200 -0.393 0.000 1.055 128 S CB -0.512 62.521 63.200 -0.278 0.000 1.178 128 S HN 0.191 nan 8.310 nan 0.000 0.489 129 V N 2.562 122.145 119.914 -0.551 0.000 3.484 129 V HA 0.168 4.287 4.120 -0.001 0.000 0.304 129 V C -0.365 175.290 176.094 -0.731 0.000 1.116 129 V CA 0.276 62.278 62.300 -0.495 0.000 1.187 129 V CB -0.228 31.427 31.823 -0.280 0.000 1.062 129 V HN 0.665 nan 8.190 nan 0.000 0.489 130 Y N -0.214 120.067 120.300 -0.031 0.000 2.641 130 Y HA 0.489 5.038 4.550 -0.002 0.000 0.333 130 Y C -2.679 173.221 175.900 -0.001 0.000 1.174 130 Y CA -2.105 55.990 58.100 -0.008 0.000 1.057 130 Y CB 1.764 40.229 38.460 0.009 0.000 1.322 130 Y HN 0.394 nan 8.280 nan 0.000 0.457 131 P HA 0.448 nan 4.420 nan 0.000 0.282 131 P C -0.808 176.574 177.300 0.136 0.000 1.259 131 P CA -0.323 62.857 63.100 0.135 0.000 0.826 131 P CB 1.870 33.633 31.700 0.106 0.000 1.064 132 L N 0.961 122.266 121.223 0.136 0.000 2.678 132 L HA 0.373 4.712 4.340 -0.001 0.000 0.250 132 L C 0.920 177.829 176.870 0.065 0.000 1.455 132 L CA -0.678 54.223 54.840 0.102 0.000 0.823 132 L CB 0.631 42.762 42.059 0.121 0.000 1.107 132 L HN 0.409 nan 8.230 nan 0.000 0.514 133 A N 1.192 124.040 122.820 0.046 0.000 2.339 133 A HA 0.278 4.598 4.320 -0.001 0.000 0.272 133 A C -1.346 176.215 177.584 -0.039 0.000 1.182 133 A CA -0.244 51.797 52.037 0.007 0.000 0.819 133 A CB -0.267 18.745 19.000 0.020 0.000 1.115 133 A HN 0.378 nan 8.150 nan 0.000 0.512 134 P HA 0.191 nan 4.420 nan 0.000 0.217 134 P C 0.979 178.222 177.300 -0.095 0.000 1.154 134 P CA 1.764 64.778 63.100 -0.143 0.000 0.841 134 P CB 0.163 31.681 31.700 -0.304 0.000 0.788 135 G N -1.126 107.638 108.800 -0.061 0.000 2.130 135 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.222 135 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.222 135 G C 0.735 175.630 174.900 -0.008 0.000 1.694 135 G CA 0.392 45.473 45.100 -0.031 0.000 1.432 135 G HN 0.297 nan 8.290 nan 0.000 0.476 136 S N -0.406 115.290 115.700 -0.006 0.000 2.744 136 S HA 0.753 5.222 4.470 -0.001 0.000 0.265 136 S C 0.341 174.997 174.600 0.092 0.000 1.065 136 S CA 1.142 59.374 58.200 0.053 0.000 1.191 136 S CB 1.463 64.699 63.200 0.060 0.000 1.150 136 S HN 2.446 nan 8.310 nan 0.000 0.646 137 A N 0.931 123.746 122.820 -0.009 0.000 2.411 137 A HA 0.698 5.017 4.320 -0.001 0.000 0.303 137 A C -0.534 176.983 177.584 -0.111 0.000 1.038 137 A CA -0.114 51.926 52.037 0.005 0.000 1.011 137 A CB -0.015 19.057 19.000 0.120 0.000 1.505 137 A HN 1.048 nan 8.150 nan 0.000 0.380 138 A N 2.314 124.957 122.820 -0.295 0.000 2.415 138 A HA 0.564 4.883 4.320 -0.001 0.000 0.309 138 A C 0.763 178.273 177.584 -0.123 0.000 1.356 138 A CA -0.223 51.662 52.037 -0.253 0.000 0.998 138 A CB 0.153 18.906 19.000 -0.411 0.000 1.145 138 A HN 0.730 nan 8.150 nan 0.000 0.545 139 Q N 1.221 120.993 119.800 -0.047 0.000 2.387 139 Q HA 0.020 4.359 4.340 -0.001 0.000 0.208 139 Q C 0.309 176.313 176.000 0.007 0.000 0.935 139 Q CA 0.677 56.488 55.803 0.013 0.000 0.891 139 Q CB -0.910 27.846 28.738 0.030 0.000 1.007 139 Q HN 0.720 nan 8.270 nan 0.000 0.548 140 T N 4.129 118.675 114.554 -0.012 0.000 2.428 140 T HA -0.080 4.270 4.350 -0.001 0.000 0.219 140 T C -0.011 174.687 174.700 -0.004 0.000 1.176 140 T CA 0.320 62.414 62.100 -0.011 0.000 2.917 140 T CB -0.970 67.884 68.868 -0.023 0.000 0.978 140 T HN 0.250 nan 8.240 nan 0.000 0.367 141 N N 0.563 119.269 118.700 0.010 0.000 6.631 141 N HA -0.188 4.551 4.740 -0.001 0.000 0.405 141 N C 0.180 175.708 175.510 0.031 0.000 0.935 141 N CA 1.055 54.115 53.050 0.018 0.000 1.347 141 N CB -0.983 37.509 38.487 0.009 0.000 0.808 141 N HN 0.799 nan 8.380 nan 0.000 0.362 142 S N 0.086 115.807 115.700 0.035 0.000 2.416 142 S HA 0.615 5.084 4.470 -0.001 0.000 0.302 142 S C 0.480 175.104 174.600 0.039 0.000 1.120 142 S CA -0.161 58.070 58.200 0.053 0.000 1.067 142 S CB -0.587 62.643 63.200 0.051 0.000 1.057 142 S HN 0.669 nan 8.310 nan 0.000 0.518 143 M N 0.836 120.459 119.600 0.039 0.000 3.228 143 M HA 0.437 4.916 4.480 -0.001 0.000 0.239 143 M C -2.106 174.164 176.300 -0.050 0.000 0.767 143 M CA -1.117 54.184 55.300 0.002 0.000 0.837 143 M CB 0.889 33.477 32.600 -0.019 0.000 1.505 143 M HN 0.397 nan 8.290 nan 0.000 0.584 144 V N 0.504 120.362 119.914 -0.093 0.000 3.007 144 V HA 0.878 4.997 4.120 -0.001 0.000 0.311 144 V C -1.176 174.814 176.094 -0.172 0.000 1.120 144 V CA -0.007 62.187 62.300 -0.177 0.000 0.980 144 V CB 2.702 34.357 31.823 -0.279 0.000 1.033 144 V HN 1.015 nan 8.190 nan 0.000 0.429 145 T N 7.186 121.630 114.554 -0.184 0.000 2.779 145 T HA 0.700 5.049 4.350 -0.001 0.000 0.280 145 T C -0.602 174.009 174.700 -0.149 0.000 0.987 145 T CA -0.302 61.700 62.100 -0.163 0.000 0.966 145 T CB 0.871 69.661 68.868 -0.131 0.000 0.933 145 T HN 0.567 nan 8.240 nan 0.000 0.442 146 L N 1.740 122.871 121.223 -0.153 0.000 2.350 146 L HA 0.951 5.290 4.340 -0.001 0.000 0.260 146 L C 0.414 177.278 176.870 -0.010 0.000 1.015 146 L CA -1.036 53.758 54.840 -0.077 0.000 0.821 146 L CB 2.398 44.403 42.059 -0.090 0.000 1.370 146 L HN 0.854 nan 8.230 nan 0.000 0.416 147 G N -0.346 108.577 108.800 0.205 0.000 2.663 147 G HA2 0.588 4.547 3.960 -0.001 0.000 0.299 147 G HA3 0.588 4.547 3.960 -0.001 0.000 0.299 147 G C -2.232 172.913 174.900 0.408 0.000 1.372 147 G CA -0.335 45.005 45.100 0.400 0.000 0.781 147 G HN 0.581 nan 8.290 nan 0.000 0.491 148 c N -0.152 118.628 118.600 0.300 0.000 2.608 148 c HA 0.685 5.254 4.570 -0.001 0.000 0.325 148 c C -0.343 173.810 174.090 0.104 0.000 1.147 148 c CA -0.520 55.872 56.329 0.105 0.000 1.359 148 c CB 0.701 43.126 42.510 -0.142 0.000 1.912 148 c HN 0.743 nan 8.230 nan 0.000 0.466 149 L N 4.611 125.903 121.223 0.114 0.000 2.287 149 L HA 0.714 5.053 4.340 -0.001 0.000 0.287 149 L C -0.846 176.034 176.870 0.016 0.000 1.022 149 L CA -0.227 54.694 54.840 0.135 0.000 0.814 149 L CB 1.040 43.251 42.059 0.254 0.000 1.217 149 L HN 0.551 nan 8.230 nan 0.000 0.420 150 V N 4.742 124.653 119.914 -0.005 0.000 2.275 150 V HA 0.355 4.475 4.120 -0.001 0.000 0.272 150 V C 0.031 176.138 176.094 0.022 0.000 1.028 150 V CA -0.715 61.519 62.300 -0.110 0.000 0.810 150 V CB 0.798 32.496 31.823 -0.208 0.000 1.043 150 V HN 0.636 nan 8.190 nan 0.000 0.453 151 K N 3.241 123.635 120.400 -0.010 0.000 2.240 151 K HA 0.593 4.912 4.320 -0.001 0.000 0.271 151 K C 0.635 177.314 176.600 0.132 0.000 1.018 151 K CA 0.187 56.543 56.287 0.115 0.000 0.874 151 K CB 1.365 33.969 32.500 0.173 0.000 1.098 151 K HN 1.080 nan 8.250 nan 0.000 0.458 152 G N 4.145 113.086 108.800 0.234 0.000 2.799 152 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.271 152 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.271 152 G C -1.050 174.005 174.900 0.258 0.000 1.067 152 G CA 0.181 45.395 45.100 0.190 0.000 1.251 152 G HN 0.609 nan 8.290 nan 0.000 0.560 153 Y N -1.288 119.057 120.300 0.076 0.000 2.644 153 Y HA 0.853 5.403 4.550 0.000 0.000 0.338 153 Y C 0.246 176.322 175.900 0.294 0.000 1.119 153 Y CA -2.311 55.800 58.100 0.018 0.000 1.060 153 Y CB 0.843 39.107 38.460 -0.326 0.000 1.294 153 Y HN 0.316 nan 8.280 nan 0.000 0.472 154 F N 1.687 121.692 119.950 0.092 0.000 2.522 154 F HA 0.532 5.059 4.527 -0.000 0.000 0.275 154 F C -2.154 173.709 175.800 0.104 0.000 0.890 154 F CA -0.645 57.400 58.000 0.075 0.000 1.157 154 F CB -0.318 38.735 39.000 0.089 0.000 1.117 154 F HN 0.390 nan 8.300 nan 0.000 0.787 155 P HA -0.005 nan 4.420 nan 0.000 0.267 155 P C 0.077 177.121 177.300 -0.426 0.000 1.200 155 P CA 0.435 63.174 63.100 -0.602 0.000 0.772 155 P CB 1.157 32.713 31.700 -0.239 0.000 0.855 156 E N 3.151 123.040 120.200 -0.519 0.000 2.110 156 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 156 E C -1.307 175.194 176.600 -0.165 0.000 0.988 156 E CA 0.844 56.966 56.400 -0.464 0.000 0.804 156 E CB -2.237 27.209 29.700 -0.423 0.000 0.745 156 E HN 0.442 nan 8.360 nan 0.000 0.458 157 P HA 0.017 nan 4.420 nan 0.000 0.263 157 P C -1.018 176.281 177.300 -0.001 0.000 1.195 157 P CA 0.306 63.364 63.100 -0.069 0.000 0.762 157 P CB 1.195 32.838 31.700 -0.094 0.000 0.799 158 V N 2.612 122.526 119.914 -0.001 0.000 3.178 158 V HA 0.810 4.930 4.120 -0.001 0.000 0.302 158 V C -1.234 174.828 176.094 -0.053 0.000 1.262 158 V CA -0.213 62.079 62.300 -0.013 0.000 1.030 158 V CB 2.683 34.468 31.823 -0.064 0.000 1.074 158 V HN 0.718 nan 8.190 nan 0.000 0.438 159 T N 2.609 117.114 114.554 -0.082 0.000 3.105 159 T HA 0.689 5.038 4.350 -0.001 0.000 0.321 159 T C -1.950 172.676 174.700 -0.123 0.000 1.135 159 T CA -0.365 61.686 62.100 -0.082 0.000 1.053 159 T CB 1.471 70.303 68.868 -0.060 0.000 1.133 159 T HN 0.953 nan 8.240 nan 0.000 0.463 160 V N 5.014 124.849 119.914 -0.132 0.000 2.419 160 V HA 0.561 4.681 4.120 -0.001 0.000 0.287 160 V C 0.673 176.648 176.094 -0.199 0.000 1.017 160 V CA -0.632 61.542 62.300 -0.209 0.000 0.844 160 V CB 1.335 33.011 31.823 -0.245 0.000 1.011 160 V HN 1.183 nan 8.190 nan 0.000 0.429 161 T N 0.123 114.553 114.554 -0.207 0.000 2.912 161 T HA 0.652 5.002 4.350 -0.001 0.000 0.280 161 T C -0.885 173.679 174.700 -0.227 0.000 0.989 161 T CA -0.593 61.442 62.100 -0.108 0.000 0.995 161 T CB 1.565 70.400 68.868 -0.054 0.000 1.077 161 T HN 0.466 nan 8.240 nan 0.000 0.531 162 W N 1.637 122.917 121.300 -0.034 0.000 2.475 162 W HA 0.500 5.159 4.660 -0.002 0.000 0.320 162 W C 0.365 176.871 176.519 -0.020 0.000 1.022 162 W CA -0.457 56.871 57.345 -0.027 0.000 1.240 162 W CB 0.607 30.051 29.460 -0.027 0.000 1.328 162 W HN 1.012 nan 8.180 nan 0.000 0.439 163 N N 3.659 122.485 118.700 0.209 0.000 2.537 163 N HA -0.253 4.486 4.740 -0.001 0.000 0.286 163 N C 0.049 175.604 175.510 0.074 0.000 1.245 163 N CA 1.113 54.237 53.050 0.125 0.000 0.704 163 N CB -0.150 38.420 38.487 0.139 0.000 0.910 163 N HN 0.662 nan 8.380 nan 0.000 0.542 164 S N 1.014 116.732 115.700 0.031 0.000 3.367 164 S HA -0.182 4.287 4.470 -0.001 0.000 0.375 164 S C 1.510 176.125 174.600 0.026 0.000 0.962 164 S CA 1.689 59.897 58.200 0.014 0.000 1.229 164 S CB -1.908 61.298 63.200 0.011 0.000 0.905 164 S HN 1.563 nan 8.310 nan 0.000 0.482 165 G N 0.138 108.963 108.800 0.041 0.000 2.244 165 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.274 165 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.274 165 G C 1.020 175.948 174.900 0.045 0.000 1.002 165 G CA 1.198 46.326 45.100 0.047 0.000 0.740 165 G HN 1.569 nan 8.290 nan 0.000 0.516 166 S N -1.377 114.354 115.700 0.051 0.000 2.395 166 S HA 0.317 4.786 4.470 -0.001 0.000 0.225 166 S C 0.972 175.592 174.600 0.035 0.000 1.027 166 S CA 0.487 58.709 58.200 0.037 0.000 0.965 166 S CB 0.257 63.479 63.200 0.037 0.000 0.812 166 S HN 0.375 nan 8.310 nan 0.000 0.482 167 L N 3.007 124.261 121.223 0.051 0.000 2.316 167 L HA 0.425 4.765 4.340 -0.001 0.000 0.280 167 L C 0.819 177.703 176.870 0.024 0.000 1.006 167 L CA -0.013 54.843 54.840 0.027 0.000 0.836 167 L CB 1.422 43.488 42.059 0.013 0.000 1.221 167 L HN 0.466 nan 8.230 nan 0.000 0.418 168 S N 0.117 115.818 115.700 0.001 0.000 2.468 168 S HA -0.017 4.452 4.470 -0.001 0.000 0.226 168 S C 0.956 175.526 174.600 -0.050 0.000 1.051 168 S CA -0.158 58.035 58.200 -0.012 0.000 0.943 168 S CB 0.010 63.201 63.200 -0.014 0.000 0.810 168 S HN 0.533 nan 8.310 nan 0.000 0.509 169 S N 2.414 118.087 115.700 -0.046 0.000 3.052 169 S HA 0.358 4.827 4.470 -0.001 0.000 0.346 169 S C 1.186 175.749 174.600 -0.062 0.000 0.885 169 S CA 0.596 58.767 58.200 -0.050 0.000 2.087 169 S CB -1.277 61.901 63.200 -0.038 0.000 1.245 169 S HN 1.230 nan 8.310 nan 0.000 0.677 170 G N 0.857 109.623 108.800 -0.058 0.000 2.138 170 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.193 170 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.193 170 G C 0.069 174.993 174.900 0.039 0.000 0.998 170 G CA -0.177 44.928 45.100 0.009 0.000 0.668 170 G HN 0.803 nan 8.290 nan 0.000 0.516 171 V N 1.475 121.336 119.914 -0.089 0.000 2.715 171 V HA 0.571 4.690 4.120 -0.001 0.000 0.299 171 V C 0.177 176.205 176.094 -0.109 0.000 1.054 171 V CA -0.206 62.034 62.300 -0.099 0.000 1.077 171 V CB 0.775 32.583 31.823 -0.024 0.000 0.972 171 V HN 0.375 nan 8.190 nan 0.000 0.484 172 H N 4.180 123.137 119.070 -0.187 0.000 2.974 172 H HA 0.269 4.824 4.556 -0.001 0.000 0.285 172 H C -0.357 174.680 175.328 -0.485 0.000 1.227 172 H CA -0.581 55.281 56.048 -0.309 0.000 1.569 172 H CB 1.387 30.920 29.762 -0.383 0.000 1.648 172 H HN 0.669 nan 8.280 nan 0.000 0.521 173 T N 2.672 117.108 114.554 -0.196 0.000 2.913 173 T HA 0.332 4.682 4.350 -0.001 0.000 0.287 173 T C -0.077 174.492 174.700 -0.219 0.000 1.008 173 T CA -0.133 61.863 62.100 -0.174 0.000 1.067 173 T CB 0.637 69.493 68.868 -0.020 0.000 0.996 173 T HN 0.143 nan 8.240 nan 0.000 0.513 174 F N 1.231 121.247 119.950 0.110 0.000 2.546 174 F HA 0.467 4.994 4.527 -0.000 0.000 0.320 174 F C -2.101 173.749 175.800 0.083 0.000 1.076 174 F CA -2.848 55.210 58.000 0.097 0.000 0.928 174 F CB 0.562 39.622 39.000 0.100 0.000 1.189 174 F HN 0.277 nan 8.300 nan 0.000 0.465 175 P HA 0.232 nan 4.420 nan 0.000 0.267 175 P C -0.540 176.875 177.300 0.192 0.000 1.209 175 P CA -0.025 63.188 63.100 0.187 0.000 0.763 175 P CB 0.414 32.203 31.700 0.147 0.000 0.816 176 A N 3.387 126.321 122.820 0.190 0.000 2.409 176 A HA 0.410 4.729 4.320 -0.001 0.000 0.246 176 A C 0.330 178.059 177.584 0.242 0.000 1.099 176 A CA 0.027 52.208 52.037 0.241 0.000 0.789 176 A CB -0.009 19.161 19.000 0.284 0.000 1.053 176 A HN 0.406 nan 8.150 nan 0.000 0.503 177 V N -1.720 118.355 119.914 0.268 0.000 3.145 177 V HA 0.817 4.937 4.120 -0.001 0.000 0.311 177 V C -0.343 175.817 176.094 0.110 0.000 1.238 177 V CA -0.843 61.561 62.300 0.172 0.000 1.066 177 V CB 1.601 33.477 31.823 0.089 0.000 1.144 177 V HN 0.971 nan 8.190 nan 0.000 0.465 178 L N 1.786 122.968 121.223 -0.067 0.000 2.639 178 L HA 0.521 4.860 4.340 -0.001 0.000 0.264 178 L C -1.479 175.284 176.870 -0.178 0.000 0.948 178 L CA -0.138 54.508 54.840 -0.324 0.000 0.912 178 L CB 1.712 43.486 42.059 -0.475 0.000 1.294 178 L HN 1.004 nan 8.230 nan 0.000 0.412 179 Q N 4.311 124.014 119.800 -0.162 0.000 2.444 179 Q HA 0.323 4.662 4.340 -0.001 0.000 0.251 179 Q C -0.802 175.131 176.000 -0.112 0.000 0.939 179 Q CA 0.146 55.887 55.803 -0.103 0.000 0.740 179 Q CB 1.724 30.430 28.738 -0.055 0.000 1.308 179 Q HN 0.745 nan 8.270 nan 0.000 0.461 180 S N 4.183 119.810 115.700 -0.121 0.000 4.185 180 S HA -0.082 4.387 4.470 -0.001 0.000 0.461 180 S C -0.727 173.771 174.600 -0.171 0.000 0.843 180 S CA 0.589 58.718 58.200 -0.120 0.000 1.200 180 S CB -1.445 61.703 63.200 -0.086 0.000 0.770 180 S HN 0.921 nan 8.310 nan 0.000 0.598 181 D N -0.245 120.027 120.400 -0.213 0.000 2.745 181 D HA -0.139 4.500 4.640 -0.001 0.000 0.225 181 D C -0.361 175.763 176.300 -0.294 0.000 1.212 181 D CA 1.920 55.732 54.000 -0.314 0.000 0.632 181 D CB -0.916 39.641 40.800 -0.404 0.000 0.994 181 D HN 0.893 nan 8.370 nan 0.000 0.407 182 L N -0.038 121.029 121.223 -0.260 0.000 2.591 182 L HA 0.439 4.779 4.340 -0.001 0.000 0.257 182 L C -1.624 175.038 176.870 -0.347 0.000 0.935 182 L CA -0.804 53.949 54.840 -0.144 0.000 0.873 182 L CB 1.437 43.455 42.059 -0.070 0.000 1.397 182 L HN -0.053 nan 8.230 nan 0.000 0.414 183 Y N 1.123 121.307 120.300 -0.194 0.000 2.587 183 Y HA 0.847 5.398 4.550 0.001 0.000 0.337 183 Y C 0.199 176.142 175.900 0.072 0.000 1.065 183 Y CA -0.675 57.327 58.100 -0.163 0.000 1.126 183 Y CB 2.332 40.544 38.460 -0.413 0.000 1.279 183 Y HN 0.564 nan 8.280 nan 0.000 0.489 184 T N 3.307 118.077 114.554 0.360 0.000 3.105 184 T HA 0.650 4.999 4.350 -0.001 0.000 0.321 184 T C -1.941 172.931 174.700 0.287 0.000 1.135 184 T CA -0.621 61.664 62.100 0.309 0.000 1.053 184 T CB 0.470 69.450 68.868 0.186 0.000 1.133 184 T HN 0.832 nan 8.240 nan 0.000 0.463 185 L N 2.879 124.255 121.223 0.254 0.000 2.622 185 L HA 0.960 5.299 4.340 -0.001 0.000 0.258 185 L C -1.468 175.510 176.870 0.181 0.000 0.996 185 L CA -0.621 54.355 54.840 0.227 0.000 0.858 185 L CB 2.010 44.210 42.059 0.234 0.000 1.449 185 L HN 0.865 nan 8.230 nan 0.000 0.411 186 S N 1.243 117.096 115.700 0.254 0.000 2.570 186 S HA 0.758 5.227 4.470 -0.001 0.000 0.270 186 S C -0.979 173.777 174.600 0.260 0.000 1.149 186 S CA -0.374 57.965 58.200 0.231 0.000 0.837 186 S CB 1.770 65.123 63.200 0.255 0.000 1.124 186 S HN 0.943 nan 8.310 nan 0.000 0.465 187 S N 0.194 116.003 115.700 0.180 0.000 2.823 187 S HA 0.938 5.407 4.470 -0.001 0.000 0.316 187 S C -1.019 173.720 174.600 0.233 0.000 1.116 187 S CA 0.093 58.367 58.200 0.123 0.000 0.911 187 S CB 1.337 64.692 63.200 0.260 0.000 1.276 187 S HN 2.015 nan 8.310 nan 0.000 0.565 188 S N 0.177 115.981 115.700 0.173 0.000 2.579 188 S HA 0.488 4.957 4.470 -0.001 0.000 0.290 188 S C -1.830 172.576 174.600 -0.323 0.000 1.123 188 S CA -0.512 57.671 58.200 -0.028 0.000 0.894 188 S CB 0.867 64.030 63.200 -0.061 0.000 1.095 188 S HN 1.040 nan 8.310 nan 0.000 0.450 189 V N 3.793 123.316 119.914 -0.651 0.000 2.540 189 V HA 0.851 4.971 4.120 -0.001 0.000 0.302 189 V C -0.477 175.382 176.094 -0.392 0.000 1.035 189 V CA 0.023 61.925 62.300 -0.664 0.000 0.873 189 V CB 1.902 33.026 31.823 -1.166 0.000 0.992 189 V HN 1.189 nan 8.190 nan 0.000 0.428 190 T N 5.320 119.726 114.554 -0.245 0.000 2.801 190 T HA 0.569 4.918 4.350 -0.001 0.000 0.306 190 T C 0.132 174.746 174.700 -0.142 0.000 1.020 190 T CA -0.168 61.826 62.100 -0.177 0.000 0.948 190 T CB 0.849 69.640 68.868 -0.128 0.000 0.962 190 T HN 1.008 nan 8.240 nan 0.000 0.465 191 V N 0.807 120.638 119.914 -0.139 0.000 3.894 191 V HA 0.706 4.825 4.120 -0.001 0.000 0.268 191 V C -2.338 173.729 176.094 -0.046 0.000 0.956 191 V CA -1.978 60.267 62.300 -0.092 0.000 0.843 191 V CB -0.514 31.259 31.823 -0.083 0.000 1.198 191 V HN 0.654 nan 8.190 nan 0.000 0.393 192 P HA 0.328 nan 4.420 nan 0.000 0.288 192 P C 0.661 177.987 177.300 0.043 0.000 1.267 192 P CA 0.060 63.165 63.100 0.009 0.000 0.815 192 P CB 1.662 33.369 31.700 0.013 0.000 0.989 193 S N 0.976 116.704 115.700 0.047 0.000 2.502 193 S HA -0.260 4.210 4.470 -0.001 0.000 0.288 193 S C 1.262 175.955 174.600 0.156 0.000 1.186 193 S CA 2.343 60.592 58.200 0.083 0.000 1.182 193 S CB -1.962 61.273 63.200 0.058 0.000 1.135 193 S HN 0.855 nan 8.310 nan 0.000 0.442 194 T N 2.417 117.043 114.554 0.120 0.000 2.761 194 T HA 0.129 4.479 4.350 -0.001 0.000 0.287 194 T C -0.316 174.525 174.700 0.235 0.000 0.931 194 T CA -0.655 61.526 62.100 0.136 0.000 1.164 194 T CB -0.418 68.486 68.868 0.060 0.000 0.876 194 T HN 0.303 nan 8.240 nan 0.000 0.534 195 W N 5.364 126.658 121.300 -0.010 0.000 2.476 195 W HA 0.226 4.885 4.660 -0.001 0.000 0.338 195 W C 1.167 177.683 176.519 -0.006 0.000 1.328 195 W CA -0.774 56.566 57.345 -0.009 0.000 1.300 195 W CB -0.650 28.808 29.460 -0.004 0.000 1.252 195 W HN 0.648 nan 8.180 nan 0.000 0.568 196 R N 4.007 124.625 120.500 0.195 0.000 2.603 196 R HA 0.367 4.706 4.340 -0.001 0.000 0.231 196 R C -1.774 174.585 176.300 0.098 0.000 1.263 196 R CA -1.832 54.334 56.100 0.111 0.000 1.102 196 R CB -0.174 30.170 30.300 0.072 0.000 1.527 196 R HN 0.103 nan 8.270 nan 0.000 0.554 197 P HA 0.072 nan 4.420 nan 0.000 0.256 197 P C -0.244 177.094 177.300 0.064 0.000 1.688 197 P CA 0.302 63.436 63.100 0.056 0.000 1.162 197 P CB 0.587 32.310 31.700 0.037 0.000 1.870 198 S N 2.358 118.109 115.700 0.084 0.000 2.444 198 S HA -0.214 4.255 4.470 -0.001 0.000 0.244 198 S C 1.561 176.202 174.600 0.069 0.000 1.025 198 S CA 1.314 59.562 58.200 0.080 0.000 0.995 198 S CB -0.462 62.793 63.200 0.092 0.000 0.781 198 S HN 0.528 nan 8.310 nan 0.000 0.496 199 E N 0.223 120.460 120.200 0.061 0.000 2.315 199 E HA -0.263 4.086 4.350 -0.001 0.000 0.215 199 E C 1.912 178.542 176.600 0.050 0.000 1.069 199 E CA 1.868 58.298 56.400 0.051 0.000 0.859 199 E CB -0.804 28.921 29.700 0.041 0.000 0.743 199 E HN 0.646 nan 8.360 nan 0.000 0.469 200 T N 0.850 115.435 114.554 0.051 0.000 2.770 200 T HA -0.016 4.333 4.350 -0.001 0.000 0.258 200 T C 1.165 175.905 174.700 0.068 0.000 1.039 200 T CA 0.377 62.508 62.100 0.051 0.000 1.143 200 T CB -0.252 68.642 68.868 0.044 0.000 0.866 200 T HN -0.060 nan 8.240 nan 0.000 0.428 201 V N 4.038 124.002 119.914 0.082 0.000 2.486 201 V HA 0.120 4.240 4.120 -0.001 0.000 0.290 201 V C 0.352 176.540 176.094 0.157 0.000 0.991 201 V CA 0.287 62.663 62.300 0.127 0.000 1.142 201 V CB -0.955 30.939 31.823 0.119 0.000 0.926 201 V HN 0.588 nan 8.190 nan 0.000 0.472 202 T N 2.485 117.139 114.554 0.168 0.000 2.809 202 T HA 0.320 4.670 4.350 -0.001 0.000 0.284 202 T C -0.291 174.453 174.700 0.074 0.000 0.992 202 T CA -0.600 61.562 62.100 0.104 0.000 0.957 202 T CB 1.217 70.115 68.868 0.051 0.000 0.942 202 T HN 0.775 nan 8.240 nan 0.000 0.439 203 c N 6.086 124.632 118.600 -0.090 0.000 2.146 203 c HA 0.384 4.953 4.570 -0.001 0.000 0.338 203 c C 0.299 174.147 174.090 -0.403 0.000 1.074 203 c CA -1.027 54.992 56.329 -0.518 0.000 1.527 203 c CB -1.897 40.016 42.510 -0.995 0.000 1.915 203 c HN 0.848 nan 8.230 nan 0.000 0.453 204 N N 3.527 122.045 118.700 -0.304 0.000 2.530 204 N HA 0.445 5.184 4.740 -0.001 0.000 0.273 204 N C -0.823 174.538 175.510 -0.249 0.000 1.173 204 N CA -0.349 52.575 53.050 -0.210 0.000 0.967 204 N CB 1.706 40.117 38.487 -0.126 0.000 1.109 204 N HN 0.483 nan 8.380 nan 0.000 0.453 205 V N 0.356 120.153 119.914 -0.195 0.000 2.841 205 V HA 0.633 4.752 4.120 -0.001 0.000 0.310 205 V C -0.822 175.193 176.094 -0.132 0.000 1.090 205 V CA -0.759 61.424 62.300 -0.194 0.000 0.930 205 V CB 1.886 33.568 31.823 -0.234 0.000 1.014 205 V HN 0.881 nan 8.190 nan 0.000 0.425 206 A N 3.275 126.027 122.820 -0.114 0.000 2.330 206 A HA 0.787 5.106 4.320 -0.001 0.000 0.313 206 A C -0.887 176.692 177.584 -0.010 0.000 1.124 206 A CA -0.386 51.615 52.037 -0.061 0.000 0.774 206 A CB 0.767 19.731 19.000 -0.061 0.000 1.198 206 A HN 0.971 nan 8.150 nan 0.000 0.465 207 H N 5.623 124.626 119.070 -0.112 0.000 3.239 207 H HA 0.235 4.791 4.556 -0.002 0.000 0.320 207 H C -2.210 173.086 175.328 -0.054 0.000 1.074 207 H CA -1.454 54.536 56.048 -0.096 0.000 1.553 207 H CB 2.384 32.077 29.762 -0.115 0.000 1.752 207 H HN 0.507 nan 8.280 nan 0.000 0.513 208 P HA -0.174 nan 4.420 nan 0.000 0.218 208 P C 0.625 177.781 177.300 -0.240 0.000 1.147 208 P CA 0.995 63.954 63.100 -0.235 0.000 0.827 208 P CB 0.126 31.692 31.700 -0.224 0.000 0.778 209 A N 0.063 122.632 122.820 -0.417 0.000 3.135 209 A HA 0.432 4.752 4.320 -0.001 0.000 0.253 209 A C 1.064 178.649 177.584 0.003 0.000 1.638 209 A CA 0.513 52.447 52.037 -0.171 0.000 1.295 209 A CB -1.186 17.738 19.000 -0.126 0.000 1.106 209 A HN 0.322 nan 8.150 nan 0.000 0.648 210 S N -2.070 113.625 115.700 -0.008 0.000 2.827 210 S HA -0.149 4.320 4.470 -0.001 0.000 0.269 210 S C 0.238 174.869 174.600 0.052 0.000 1.323 210 S CA 0.895 59.113 58.200 0.030 0.000 1.176 210 S CB -2.407 60.816 63.200 0.039 0.000 1.436 210 S HN 1.331 nan 8.310 nan 0.000 0.673 211 S N -0.179 115.572 115.700 0.086 0.000 2.726 211 S HA 0.879 5.348 4.470 -0.001 0.000 0.308 211 S C -0.728 173.880 174.600 0.015 0.000 1.115 211 S CA 0.305 58.539 58.200 0.058 0.000 0.965 211 S CB 2.078 65.322 63.200 0.073 0.000 1.145 211 S HN 0.827 nan 8.310 nan 0.000 0.532 212 T N 2.156 116.700 114.554 -0.017 0.000 4.058 212 T HA 0.210 4.559 4.350 -0.001 0.000 0.297 212 T C -0.719 173.948 174.700 -0.056 0.000 0.675 212 T CA -0.636 61.440 62.100 -0.040 0.000 0.974 212 T CB 0.997 69.844 68.868 -0.034 0.000 1.115 212 T HN 0.439 nan 8.240 nan 0.000 0.480 213 K N 1.288 121.637 120.400 -0.085 0.000 2.836 213 K HA 0.901 5.220 4.320 -0.001 0.000 0.300 213 K C -0.300 176.244 176.600 -0.094 0.000 1.004 213 K CA -0.634 55.599 56.287 -0.090 0.000 1.140 213 K CB 0.672 33.098 32.500 -0.123 0.000 1.458 213 K HN 0.308 nan 8.250 nan 0.000 0.550 214 V N -0.928 118.928 119.914 -0.097 0.000 3.298 214 V HA 0.262 4.381 4.120 -0.001 0.000 0.276 214 V C -1.793 174.254 176.094 -0.078 0.000 1.699 214 V CA -0.725 61.521 62.300 -0.090 0.000 1.039 214 V CB 2.310 34.100 31.823 -0.056 0.000 1.243 214 V HN 0.915 nan 8.190 nan 0.000 0.472 215 D N -0.074 120.289 120.400 -0.063 0.000 2.970 215 D HA 0.719 5.358 4.640 -0.001 0.000 0.344 215 D C -1.726 174.583 176.300 0.016 0.000 1.365 215 D CA -0.226 53.758 54.000 -0.026 0.000 0.910 215 D CB 1.863 42.642 40.800 -0.035 0.000 1.445 215 D HN 0.776 nan 8.370 nan 0.000 0.532 216 K N -0.519 119.907 120.400 0.043 0.000 2.575 216 K HA 0.712 5.031 4.320 -0.001 0.000 0.279 216 K C -1.258 175.391 176.600 0.081 0.000 0.969 216 K CA -1.088 55.237 56.287 0.063 0.000 0.868 216 K CB 2.083 34.612 32.500 0.048 0.000 1.457 216 K HN -0.030 nan 8.250 nan 0.000 0.426 217 K N 1.301 121.753 120.400 0.086 0.000 2.238 217 K HA 0.455 4.774 4.320 -0.001 0.000 0.239 217 K C -0.083 176.559 176.600 0.070 0.000 0.987 217 K CA -0.851 55.486 56.287 0.083 0.000 0.857 217 K CB 1.888 34.441 32.500 0.089 0.000 1.154 217 K HN 0.763 nan 8.250 nan 0.000 0.439 218 I N 0.000 120.608 120.570 0.064 0.000 2.984 218 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 218 I CA 0.000 61.339 61.300 0.065 0.000 1.566 218 I CB 0.000 38.033 38.000 0.055 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494