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 3hf9_1_D DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.614 176.600 0.024 0.000 1.382 10 E CA 0.000 56.413 56.400 0.021 0.000 0.976 10 E CB 0.000 29.717 29.700 0.028 0.000 0.812 11 Q N 1.769 121.578 119.800 0.015 0.000 2.084 11 Q HA 0.003 4.342 4.340 -0.000 0.000 0.202 11 Q C 1.950 177.957 176.000 0.012 0.000 0.978 11 Q CA 2.318 58.131 55.803 0.016 0.000 0.844 11 Q CB -0.236 28.508 28.738 0.010 0.000 0.898 11 Q HN 0.300 nan 8.270 nan 0.000 0.426 12 A N -0.387 122.430 122.820 -0.004 0.000 1.902 12 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 12 A C 1.951 179.515 177.584 -0.032 0.000 1.181 12 A CA 1.872 53.895 52.037 -0.023 0.000 0.623 12 A CB -0.486 18.490 19.000 -0.040 0.000 0.818 12 A HN 0.430 nan 8.150 nan 0.000 0.443 13 M N -0.379 119.207 119.600 -0.023 0.000 2.117 13 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 13 M C 2.134 178.502 176.300 0.113 0.000 1.065 13 M CA 1.258 56.554 55.300 -0.005 0.000 1.114 13 M CB -0.555 32.078 32.600 0.055 0.000 1.361 13 M HN 0.277 nan 8.290 nan 0.000 0.408 14 R N -0.176 120.381 120.500 0.095 0.000 2.081 14 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 14 R C 2.202 178.561 176.300 0.097 0.000 1.131 14 R CA 1.581 57.746 56.100 0.109 0.000 0.960 14 R CB -0.785 29.558 30.300 0.070 0.000 0.856 14 R HN 0.613 nan 8.270 nan 0.000 0.436 15 E N 1.062 121.296 120.200 0.057 0.000 2.077 15 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 15 E C 1.995 178.624 176.600 0.049 0.000 0.989 15 E CA 1.079 57.502 56.400 0.039 0.000 0.800 15 E CB 0.079 29.788 29.700 0.015 0.000 0.746 15 E HN 0.252 nan 8.360 nan 0.000 0.452 16 R N 0.215 120.745 120.500 0.050 0.000 2.081 16 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 16 R C 2.754 179.178 176.300 0.206 0.000 1.131 16 R CA 1.382 57.523 56.100 0.068 0.000 0.960 16 R CB -0.461 29.786 30.300 -0.088 0.000 0.856 16 R HN 0.122 nan 8.270 nan 0.000 0.436 17 S N 0.685 116.589 115.700 0.341 0.000 2.368 17 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 17 S C 1.867 176.505 174.600 0.064 0.000 1.030 17 S CA 1.169 59.593 58.200 0.374 0.000 0.999 17 S CB -0.042 63.417 63.200 0.432 0.000 0.844 17 S HN 0.193 nan 8.310 nan 0.000 0.459 18 E N 1.174 121.413 120.200 0.066 0.000 2.077 18 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 18 E C 2.119 178.696 176.600 -0.040 0.000 0.989 18 E CA 0.963 57.370 56.400 0.012 0.000 0.800 18 E CB -0.538 29.179 29.700 0.029 0.000 0.746 18 E HN 0.569 nan 8.360 nan 0.000 0.452 19 L N 0.131 121.336 121.223 -0.030 0.000 2.046 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 19 L C 2.513 179.323 176.870 -0.099 0.000 1.077 19 L CA 1.218 56.033 54.840 -0.041 0.000 0.747 19 L CB -0.541 41.510 42.059 -0.013 0.000 0.896 19 L HN 0.058 nan 8.230 nan 0.000 0.432 20 A N -0.429 122.274 122.820 -0.195 0.000 1.902 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 20 A C 2.459 179.801 177.584 -0.402 0.000 1.181 20 A CA 1.257 53.071 52.037 -0.371 0.000 0.623 20 A CB -0.471 18.057 19.000 -0.786 0.000 0.818 20 A HN 0.205 nan 8.150 nan 0.000 0.443 21 R N 0.176 120.445 120.500 -0.386 0.000 2.081 21 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 21 R C 1.985 178.232 176.300 -0.088 0.000 1.131 21 R CA 1.746 57.734 56.100 -0.187 0.000 0.960 21 R CB -0.389 29.869 30.300 -0.070 0.000 0.856 21 R HN 0.613 nan 8.270 nan 0.000 0.436 22 K N -1.195 119.161 120.400 -0.074 0.000 2.057 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 22 K C 2.059 178.642 176.600 -0.028 0.000 1.049 22 K CA 1.366 57.632 56.287 -0.035 0.000 0.931 22 K CB -0.317 32.168 32.500 -0.025 0.000 0.714 22 K HN 0.271 nan 8.250 nan 0.000 0.440 23 G N 1.528 110.303 108.800 -0.042 0.000 2.418 23 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 23 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 23 G C 1.512 176.412 174.900 0.001 0.000 1.158 23 G CA 0.710 45.800 45.100 -0.016 0.000 0.771 23 G HN 0.151 nan 8.290 nan 0.000 0.545 24 I N 1.300 121.859 120.570 -0.017 0.000 2.286 24 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 24 I C 3.153 179.277 176.117 0.013 0.000 1.104 24 I CA 0.894 62.199 61.300 0.009 0.000 1.397 24 I CB -0.323 37.682 38.000 0.008 0.000 1.072 24 I HN 0.179 nan 8.210 nan 0.000 0.417 25 A N 0.720 123.541 122.820 0.003 0.000 2.178 25 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 25 A C 2.313 179.905 177.584 0.012 0.000 1.157 25 A CA 1.503 53.545 52.037 0.009 0.000 0.689 25 A CB -0.593 18.409 19.000 0.004 0.000 0.787 25 A HN 0.316 nan 8.150 nan 0.000 0.465 26 R N -0.578 119.931 120.500 0.015 0.000 2.173 26 R HA 0.337 4.677 4.340 -0.000 0.000 0.208 26 R C 0.983 177.301 176.300 0.029 0.000 1.035 26 R CA 0.945 57.056 56.100 0.019 0.000 1.004 26 R CB -0.279 30.032 30.300 0.018 0.000 0.917 26 R HN 0.404 nan 8.270 nan 0.000 0.462 27 A N 0.644 123.487 122.820 0.039 0.000 2.257 27 A HA 0.358 4.678 4.320 -0.000 0.000 0.289 27 A C -0.614 176.996 177.584 0.043 0.000 1.095 27 A CA -0.494 51.576 52.037 0.055 0.000 0.836 27 A CB 0.421 19.470 19.000 0.082 0.000 1.111 27 A HN 0.215 nan 8.150 nan 0.000 0.497 28 K N 0.721 121.150 120.400 0.049 0.000 2.202 28 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 28 K C -0.124 176.494 176.600 0.030 0.000 1.010 28 K CA -0.126 56.184 56.287 0.038 0.000 0.940 28 K CB 0.778 33.303 32.500 0.042 0.000 0.983 28 K HN 0.601 nan 8.250 nan 0.000 0.475 29 S N 0.772 116.487 115.700 0.025 0.000 2.601 29 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 29 S C -0.177 174.437 174.600 0.024 0.000 1.305 29 S CA -0.857 57.355 58.200 0.020 0.000 1.022 29 S CB 1.068 64.280 63.200 0.021 0.000 0.940 29 S HN 0.298 nan 8.310 nan 0.000 0.525 30 V N 2.107 122.032 119.914 0.019 0.000 2.789 30 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 30 V C -0.695 175.425 176.094 0.043 0.000 1.073 30 V CA -0.711 61.611 62.300 0.037 0.000 0.921 30 V CB 2.019 33.858 31.823 0.026 0.000 1.009 30 V HN 0.635 nan 8.190 nan 0.000 0.426 31 V N 2.419 122.368 119.914 0.058 0.000 2.540 31 V HA 0.874 4.994 4.120 -0.000 0.000 0.302 31 V C 0.043 176.154 176.094 0.029 0.000 1.035 31 V CA -0.490 61.839 62.300 0.049 0.000 0.873 31 V CB 1.809 33.648 31.823 0.027 0.000 0.992 31 V HN 1.066 nan 8.190 nan 0.000 0.428 32 A N 6.308 129.130 122.820 0.003 0.000 2.330 32 A HA 0.979 5.299 4.320 -0.000 0.000 0.313 32 A C -0.844 176.717 177.584 -0.038 0.000 1.124 32 A CA -0.493 51.469 52.037 -0.125 0.000 0.774 32 A CB 1.136 20.032 19.000 -0.173 0.000 1.198 32 A HN 1.112 nan 8.150 nan 0.000 0.465 33 L N -0.317 120.877 121.223 -0.048 0.000 2.415 33 L HA 1.026 5.366 4.340 -0.000 0.000 0.256 33 L C -0.289 176.645 176.870 0.108 0.000 1.010 33 L CA -1.092 53.790 54.840 0.071 0.000 0.826 33 L CB 2.133 44.258 42.059 0.110 0.000 1.405 33 L HN 0.706 nan 8.230 nan 0.000 0.410 34 A N 1.344 124.275 122.820 0.184 0.000 2.304 34 A HA 0.822 5.142 4.320 -0.000 0.000 0.323 34 A C -1.146 176.591 177.584 0.255 0.000 1.195 34 A CA -0.418 51.677 52.037 0.097 0.000 0.826 34 A CB 0.510 19.556 19.000 0.077 0.000 1.184 34 A HN 0.799 nan 8.150 nan 0.000 0.496 35 Y N -1.346 119.016 120.300 0.104 0.000 2.634 35 Y HA 0.694 5.244 4.550 -0.000 0.000 0.340 35 Y C 1.062 176.991 175.900 0.047 0.000 1.058 35 Y CA -0.674 57.468 58.100 0.070 0.000 1.081 35 Y CB 1.164 39.651 38.460 0.045 0.000 1.295 35 Y HN 0.585 nan 8.280 nan 0.000 0.487 36 A N 1.103 124.034 122.820 0.186 0.000 1.940 36 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 36 A C 2.049 179.689 177.584 0.093 0.000 1.176 36 A CA 2.149 54.242 52.037 0.094 0.000 0.631 36 A CB -1.659 17.390 19.000 0.083 0.000 0.814 36 A HN 1.174 nan 8.150 nan 0.000 0.446 37 G N -1.333 107.631 108.800 0.274 0.000 2.422 37 G HA2 0.344 4.304 3.960 -0.000 0.000 0.218 37 G HA3 0.344 4.304 3.960 -0.000 0.000 0.218 37 G C 0.850 175.770 174.900 0.033 0.000 1.146 37 G CA 1.152 46.412 45.100 0.267 0.000 0.769 37 G HN 1.647 nan 8.290 nan 0.000 0.547 38 G N -2.199 106.285 108.800 -0.526 0.000 2.359 38 G HA2 0.314 4.273 3.960 -0.000 0.000 0.293 38 G HA3 0.314 4.273 3.960 -0.000 0.000 0.293 38 G C -1.128 172.794 174.900 -1.631 0.000 1.300 38 G CA -0.334 44.351 45.100 -0.692 0.000 0.888 38 G HN 0.526 nan 8.290 nan 0.000 0.541 39 V N 0.267 119.763 119.914 -0.696 0.000 2.740 39 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 39 V C 0.321 176.385 176.094 -0.051 0.000 1.054 39 V CA 0.107 62.120 62.300 -0.479 0.000 1.106 39 V CB 1.213 32.888 31.823 -0.246 0.000 0.957 39 V HN 0.836 nan 8.190 nan 0.000 0.486 40 L N 5.731 127.185 121.223 0.385 0.000 2.341 40 L HA 0.630 4.969 4.340 -0.000 0.000 0.278 40 L C -0.992 175.870 176.870 -0.013 0.000 1.005 40 L CA 0.041 55.163 54.840 0.470 0.000 0.818 40 L CB 1.409 43.698 42.059 0.383 0.000 1.259 40 L HN 0.438 nan 8.230 nan 0.000 0.418 41 F N 4.684 124.738 119.950 0.173 0.000 2.444 41 F HA 0.679 5.206 4.527 -0.000 0.000 0.342 41 F C -0.227 175.625 175.800 0.087 0.000 1.121 41 F CA -0.658 57.421 58.000 0.132 0.000 0.997 41 F CB 1.954 41.054 39.000 0.166 0.000 1.130 41 F HN 0.107 nan 8.300 nan 0.000 0.454 42 V N 3.039 123.081 119.914 0.213 0.000 2.577 42 V HA 0.854 4.974 4.120 -0.000 0.000 0.303 42 V C -0.705 175.461 176.094 0.120 0.000 1.042 42 V CA -0.762 61.619 62.300 0.134 0.000 0.872 42 V CB 1.646 33.510 31.823 0.068 0.000 0.998 42 V HN 0.876 nan 8.190 nan 0.000 0.423 43 A N 3.753 126.638 122.820 0.108 0.000 2.449 43 A HA 0.815 5.135 4.320 -0.000 0.000 0.302 43 A C -0.449 177.174 177.584 0.065 0.000 1.048 43 A CA -0.765 51.323 52.037 0.086 0.000 0.708 43 A CB 1.322 20.381 19.000 0.098 0.000 1.274 43 A HN 0.942 nan 8.150 nan 0.000 0.410 44 E N 1.433 121.663 120.200 0.050 0.000 2.180 44 E HA 0.446 4.796 4.350 -0.000 0.000 0.283 44 E C -0.751 175.877 176.600 0.046 0.000 1.061 44 E CA -0.511 55.913 56.400 0.041 0.000 0.861 44 E CB 0.687 30.405 29.700 0.030 0.000 1.056 44 E HN 0.395 nan 8.360 nan 0.000 0.407 45 N N 4.407 123.133 118.700 0.044 0.000 2.699 45 N HA 0.197 4.937 4.740 -0.000 0.000 0.271 45 N C -2.504 173.024 175.510 0.030 0.000 1.216 45 N CA -1.855 51.222 53.050 0.045 0.000 0.844 45 N CB 1.738 40.264 38.487 0.065 0.000 1.462 45 N HN 0.162 nan 8.380 nan 0.000 0.555 46 P HA -0.067 nan 4.420 nan 0.000 0.213 46 P C 0.114 177.414 177.300 0.001 0.000 1.170 46 P CA 0.722 63.827 63.100 0.007 0.000 0.893 46 P CB 0.050 31.751 31.700 0.001 0.000 0.784 47 S N -0.098 115.595 115.700 -0.012 0.000 2.642 47 S HA -0.108 4.362 4.470 -0.000 0.000 0.308 47 S C 1.463 176.056 174.600 -0.012 0.000 1.255 47 S CA -0.096 58.086 58.200 -0.029 0.000 1.057 47 S CB 0.072 63.230 63.200 -0.071 0.000 0.785 47 S HN 0.128 nan 8.310 nan 0.000 0.500 48 R N 2.631 123.123 120.500 -0.013 0.000 2.236 48 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 48 R C 1.484 177.787 176.300 0.004 0.000 1.036 48 R CA 1.177 57.278 56.100 0.002 0.000 1.001 48 R CB -0.282 30.018 30.300 0.001 0.000 0.896 48 R HN 0.596 nan 8.270 nan 0.000 0.464 49 S N 0.467 116.156 115.700 -0.019 0.000 2.575 49 S HA 0.275 4.745 4.470 -0.000 0.000 0.230 49 S C 0.548 175.132 174.600 -0.027 0.000 1.062 49 S CA -0.506 57.683 58.200 -0.018 0.000 0.913 49 S CB 0.289 63.469 63.200 -0.033 0.000 0.837 49 S HN 0.055 nan 8.310 nan 0.000 0.487 50 L N 2.453 123.618 121.223 -0.096 0.000 2.272 50 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 50 L C -0.582 176.314 176.870 0.044 0.000 1.032 50 L CA -0.449 54.276 54.840 -0.191 0.000 0.810 50 L CB 1.280 42.916 42.059 -0.706 0.000 1.205 50 L HN 0.091 nan 8.230 nan 0.000 0.422 51 Q N 2.306 122.276 119.800 0.283 0.000 2.312 51 Q HA 0.341 4.681 4.340 -0.000 0.000 0.263 51 Q C -0.072 176.216 176.000 0.480 0.000 0.995 51 Q CA -0.622 55.366 55.803 0.307 0.000 0.853 51 Q CB 2.759 31.630 28.738 0.221 0.000 1.300 51 Q HN 0.438 nan 8.270 nan 0.000 0.448 52 K N 1.118 121.723 120.400 0.341 0.000 2.361 52 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 52 K C 0.081 176.794 176.600 0.188 0.000 1.032 52 K CA 0.492 56.929 56.287 0.249 0.000 1.048 52 K CB 0.631 33.195 32.500 0.108 0.000 0.842 52 K HN 0.482 nan 8.250 nan 0.000 0.526 53 I N -0.506 120.184 120.570 0.200 0.000 2.740 53 I HA 0.277 4.447 4.170 -0.000 0.000 0.303 53 I C -0.489 175.689 176.117 0.103 0.000 1.044 53 I CA -0.897 60.487 61.300 0.139 0.000 1.064 53 I CB 2.222 40.287 38.000 0.108 0.000 1.249 53 I HN -0.197 nan 8.210 nan 0.000 0.433 54 S N 2.343 117.983 115.700 -0.100 0.000 2.586 54 S HA 0.204 4.674 4.470 -0.000 0.000 0.277 54 S C -1.398 172.655 174.600 -0.912 0.000 1.131 54 S CA -0.743 57.199 58.200 -0.430 0.000 0.848 54 S CB 1.602 64.645 63.200 -0.262 0.000 1.091 54 S HN 0.705 nan 8.310 nan 0.000 0.453 55 E N 1.856 121.294 120.200 -1.270 0.000 2.374 55 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 55 E C 0.014 176.414 176.600 -0.333 0.000 1.101 55 E CA -0.286 55.572 56.400 -0.903 0.000 0.907 55 E CB 0.694 29.982 29.700 -0.688 0.000 1.014 55 E HN 0.647 nan 8.360 nan 0.000 0.427 56 L N 2.225 123.390 121.223 -0.098 0.000 2.663 56 L HA 0.266 4.606 4.340 -0.000 0.000 0.218 56 L C -0.217 176.773 176.870 0.199 0.000 1.043 56 L CA -0.086 54.782 54.840 0.047 0.000 0.876 56 L CB 0.577 42.724 42.059 0.146 0.000 1.263 56 L HN 0.573 nan 8.230 nan 0.000 0.486 57 Y N -0.728 119.580 120.300 0.014 0.000 2.900 57 Y HA 0.172 4.722 4.550 -0.000 0.000 0.318 57 Y C 0.348 176.282 175.900 0.056 0.000 1.457 57 Y CA -1.095 57.030 58.100 0.042 0.000 1.082 57 Y CB 0.576 39.076 38.460 0.067 0.000 1.419 57 Y HN -0.101 nan 8.280 nan 0.000 0.459 58 D N 0.268 120.510 120.400 -0.263 0.000 2.120 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.191 58 D C 1.299 177.620 176.300 0.034 0.000 0.994 58 D CA 1.830 55.751 54.000 -0.132 0.000 0.838 58 D CB 0.059 40.775 40.800 -0.141 0.000 0.976 58 D HN 0.336 nan 8.370 nan 0.000 0.447 59 R N 0.224 120.758 120.500 0.057 0.000 2.359 59 R HA 0.211 4.550 4.340 -0.000 0.000 0.231 59 R C 0.317 176.691 176.300 0.123 0.000 0.913 59 R CA -0.131 55.989 56.100 0.033 0.000 1.075 59 R CB -0.163 30.035 30.300 -0.171 0.000 1.087 59 R HN 0.186 nan 8.270 nan 0.000 0.515 60 V N -0.502 119.524 119.914 0.187 0.000 2.581 60 V HA 0.874 4.994 4.120 -0.000 0.000 0.303 60 V C -0.310 175.923 176.094 0.231 0.000 1.041 60 V CA -0.655 61.777 62.300 0.220 0.000 0.907 60 V CB 1.810 33.761 31.823 0.214 0.000 0.994 60 V HN 0.239 nan 8.190 nan 0.000 0.442 61 G N 4.359 113.338 108.800 0.298 0.000 2.473 61 G HA2 0.733 4.693 3.960 -0.000 0.000 0.321 61 G HA3 0.733 4.693 3.960 -0.000 0.000 0.321 61 G C -1.730 173.318 174.900 0.246 0.000 1.200 61 G CA -0.652 44.584 45.100 0.227 0.000 0.963 61 G HN 1.078 nan 8.290 nan 0.000 0.483 62 F N 0.930 120.778 119.950 -0.171 0.000 2.561 62 F HA 0.784 5.311 4.527 -0.000 0.000 0.313 62 F C -0.503 175.192 175.800 -0.174 0.000 1.126 62 F CA -1.361 56.598 58.000 -0.068 0.000 0.918 62 F CB 1.895 40.881 39.000 -0.024 0.000 1.199 62 F HN 0.776 nan 8.300 nan 0.000 0.444 63 A N 4.188 126.793 122.820 -0.358 0.000 2.449 63 A HA 0.988 5.308 4.320 -0.000 0.000 0.302 63 A C -1.660 175.538 177.584 -0.644 0.000 1.048 63 A CA -0.151 51.730 52.037 -0.261 0.000 0.708 63 A CB 1.283 20.377 19.000 0.157 0.000 1.274 63 A HN 1.643 nan 8.150 nan 0.000 0.410 64 A N 0.511 122.972 122.820 -0.598 0.000 2.479 64 A HA 1.009 5.329 4.320 -0.000 0.000 0.296 64 A C -0.291 176.910 177.584 -0.639 0.000 1.121 64 A CA -0.106 51.474 52.037 -0.763 0.000 0.743 64 A CB 1.582 19.963 19.000 -1.032 0.000 1.323 64 A HN 2.527 nan 8.150 nan 0.000 0.415 65 A N -0.460 122.081 122.820 -0.465 0.000 2.475 65 A HA 0.998 5.318 4.320 -0.000 0.000 0.301 65 A C 0.205 177.749 177.584 -0.067 0.000 1.059 65 A CA 0.161 52.047 52.037 -0.252 0.000 0.710 65 A CB 1.268 20.205 19.000 -0.105 0.000 1.288 65 A HN 2.852 nan 8.150 nan 0.000 0.408 66 G N 0.381 109.265 108.800 0.139 0.000 2.280 66 G HA2 0.160 4.120 3.960 -0.000 0.000 0.277 66 G HA3 0.160 4.120 3.960 -0.000 0.000 0.277 66 G C -0.579 174.550 174.900 0.382 0.000 1.288 66 G CA -0.359 44.884 45.100 0.238 0.000 1.075 66 G HN 0.876 nan 8.290 nan 0.000 0.480 67 K N 0.308 120.844 120.400 0.226 0.000 2.412 67 K HA 0.352 4.672 4.320 -0.000 0.000 0.284 67 K C 1.270 177.843 176.600 -0.046 0.000 1.046 67 K CA -0.230 56.117 56.287 0.100 0.000 0.999 67 K CB 0.129 32.623 32.500 -0.011 0.000 0.941 67 K HN 0.423 nan 8.250 nan 0.000 0.474 68 F N 5.461 125.242 119.950 -0.282 0.000 2.015 68 F HA -0.375 4.152 4.527 -0.000 0.000 0.297 68 F C 2.012 177.318 175.800 -0.822 0.000 1.141 68 F CA 2.542 60.065 58.000 -0.795 0.000 1.192 68 F CB -0.368 38.403 39.000 -0.383 0.000 0.957 68 F HN 0.790 nan 8.300 nan 0.000 0.491 69 N N 0.585 119.032 118.700 -0.421 0.000 2.247 69 N HA -0.252 4.488 4.740 -0.000 0.000 0.189 69 N C 1.366 176.570 175.510 -0.510 0.000 1.009 69 N CA 2.071 54.861 53.050 -0.435 0.000 0.872 69 N CB -0.974 37.407 38.487 -0.178 0.000 0.980 69 N HN 0.608 nan 8.380 nan 0.000 0.436 70 E N -0.009 119.854 120.200 -0.562 0.000 2.086 70 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 70 E C 1.705 178.077 176.600 -0.381 0.000 0.975 70 E CA 0.946 56.925 56.400 -0.703 0.000 0.813 70 E CB -0.289 28.838 29.700 -0.955 0.000 0.768 70 E HN 0.599 nan 8.360 nan 0.000 0.457 71 F N 1.161 120.976 119.950 -0.226 0.000 2.473 71 F HA 0.181 4.708 4.527 -0.000 0.000 0.294 71 F C 1.608 177.341 175.800 -0.111 0.000 1.103 71 F CA 0.636 58.599 58.000 -0.061 0.000 1.442 71 F CB -0.507 38.509 39.000 0.027 0.000 1.097 71 F HN -0.159 nan 8.300 nan 0.000 0.547 72 D N 0.896 120.850 120.400 -0.742 0.000 2.084 72 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 72 D C 2.012 178.126 176.300 -0.310 0.000 0.990 72 D CA 1.947 55.586 54.000 -0.602 0.000 0.826 72 D CB -0.349 39.710 40.800 -1.234 0.000 0.971 72 D HN 0.294 nan 8.370 nan 0.000 0.453 73 N N -0.296 118.227 118.700 -0.295 0.000 2.055 73 N HA -0.236 4.503 4.740 -0.000 0.000 0.200 73 N C 1.964 177.487 175.510 0.020 0.000 1.037 73 N CA 2.140 55.128 53.050 -0.102 0.000 0.881 73 N CB -0.565 37.893 38.487 -0.049 0.000 1.075 73 N HN 0.231 nan 8.380 nan 0.000 0.470 74 L N 0.115 121.418 121.223 0.133 0.000 2.054 74 L HA -0.331 4.009 4.340 -0.000 0.000 0.220 74 L C 2.748 179.769 176.870 0.252 0.000 1.081 74 L CA 1.984 56.988 54.840 0.273 0.000 0.780 74 L CB -0.629 41.603 42.059 0.289 0.000 0.893 74 L HN 0.428 nan 8.230 nan 0.000 0.438 75 R N 0.094 120.577 120.500 -0.028 0.000 2.091 75 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 75 R C 2.435 178.624 176.300 -0.185 0.000 1.136 75 R CA 1.696 57.527 56.100 -0.447 0.000 0.959 75 R CB -0.106 29.690 30.300 -0.839 0.000 0.856 75 R HN 0.351 nan 8.270 nan 0.000 0.437 76 R N -0.815 119.620 120.500 -0.108 0.000 2.075 76 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 76 R C 2.415 178.719 176.300 0.006 0.000 1.126 76 R CA 1.316 57.381 56.100 -0.058 0.000 0.963 76 R CB -0.530 29.739 30.300 -0.052 0.000 0.858 76 R HN 0.392 nan 8.270 nan 0.000 0.435 77 G N 0.244 109.077 108.800 0.055 0.000 2.418 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 77 G C 1.497 176.433 174.900 0.060 0.000 1.158 77 G CA 0.876 46.021 45.100 0.076 0.000 0.771 77 G HN 0.461 nan 8.290 nan 0.000 0.545 78 G N 0.922 109.759 108.800 0.063 0.000 2.418 78 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 78 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 78 G C 1.756 176.674 174.900 0.031 0.000 1.158 78 G CA 0.709 45.770 45.100 -0.066 0.000 0.771 78 G HN 0.430 nan 8.290 nan 0.000 0.545 79 I N 0.047 120.634 120.570 0.030 0.000 2.226 79 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 79 I C 3.018 179.172 176.117 0.061 0.000 1.100 79 I CA 0.954 62.276 61.300 0.036 0.000 1.374 79 I CB -0.224 37.766 38.000 -0.017 0.000 1.057 79 I HN 0.189 nan 8.210 nan 0.000 0.413 80 Q N 0.146 119.978 119.800 0.053 0.000 2.084 80 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 80 Q C 2.211 178.248 176.000 0.062 0.000 0.978 80 Q CA 1.845 57.677 55.803 0.048 0.000 0.844 80 Q CB -0.381 28.384 28.738 0.045 0.000 0.898 80 Q HN 0.477 nan 8.270 nan 0.000 0.426 81 F N 0.921 120.833 119.950 -0.062 0.000 2.134 81 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 81 F C 2.157 177.894 175.800 -0.105 0.000 1.097 81 F CA 1.395 59.344 58.000 -0.085 0.000 1.264 81 F CB -0.138 38.780 39.000 -0.137 0.000 1.001 81 F HN 0.048 nan 8.300 nan 0.000 0.479 82 A N -0.083 122.805 122.820 0.113 0.000 1.902 82 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 82 A C 2.055 179.535 177.584 -0.174 0.000 1.181 82 A CA 1.957 53.920 52.037 -0.123 0.000 0.623 82 A CB -1.011 17.922 19.000 -0.111 0.000 0.818 82 A HN 0.450 nan 8.150 nan 0.000 0.443 83 D N -0.716 119.710 120.400 0.043 0.000 2.117 83 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 83 D C 1.973 178.306 176.300 0.056 0.000 0.987 83 D CA 1.836 55.917 54.000 0.136 0.000 0.829 83 D CB -0.367 40.492 40.800 0.098 0.000 0.961 83 D HN 0.389 nan 8.370 nan 0.000 0.460 84 T N 1.270 115.796 114.554 -0.048 0.000 2.708 84 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 84 T C 1.968 176.635 174.700 -0.056 0.000 1.037 84 T CA 0.765 62.828 62.100 -0.062 0.000 1.146 84 T CB 0.107 68.879 68.868 -0.160 0.000 0.865 84 T HN 0.056 nan 8.240 nan 0.000 0.435 85 R N 0.698 121.066 120.500 -0.219 0.000 2.081 85 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 85 R C 2.801 179.131 176.300 0.049 0.000 1.131 85 R CA 1.461 57.479 56.100 -0.137 0.000 0.960 85 R CB -1.256 28.831 30.300 -0.355 0.000 0.856 85 R HN 0.496 nan 8.270 nan 0.000 0.436 86 G N -0.174 108.632 108.800 0.010 0.000 2.418 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 86 G C 1.401 176.424 174.900 0.206 0.000 1.158 86 G CA 0.497 45.694 45.100 0.161 0.000 0.771 86 G HN 0.305 nan 8.290 nan 0.000 0.545 87 Y N 1.901 122.234 120.300 0.054 0.000 2.163 87 Y HA 0.083 4.633 4.550 -0.000 0.000 0.288 87 Y C 2.936 178.813 175.900 -0.038 0.000 1.136 87 Y CA 1.115 59.224 58.100 0.015 0.000 1.147 87 Y CB -0.409 38.048 38.460 -0.004 0.000 0.987 87 Y HN 0.242 nan 8.280 nan 0.000 0.509 88 A N -1.242 121.554 122.820 -0.039 0.000 1.930 88 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 88 A C 0.403 177.686 177.584 -0.502 0.000 1.175 88 A CA 1.234 53.089 52.037 -0.303 0.000 0.627 88 A CB -0.759 18.072 19.000 -0.282 0.000 0.815 88 A HN 0.492 nan 8.150 nan 0.000 0.443 89 Y N -0.546 119.702 120.300 -0.087 0.000 2.876 89 Y HA 0.415 4.965 4.550 -0.000 0.000 0.318 89 Y C -0.031 175.844 175.900 -0.043 0.000 1.275 89 Y CA -1.096 56.963 58.100 -0.068 0.000 1.144 89 Y CB 0.303 38.729 38.460 -0.057 0.000 1.376 89 Y HN 0.222 nan 8.280 nan 0.000 0.589 90 D N 0.068 120.572 120.400 0.174 0.000 2.423 90 D HA 0.030 4.670 4.640 -0.000 0.000 0.238 90 D C 0.792 177.170 176.300 0.131 0.000 1.142 90 D CA -0.248 53.813 54.000 0.102 0.000 0.884 90 D CB 0.772 41.616 40.800 0.072 0.000 1.199 90 D HN 0.556 nan 8.370 nan 0.000 0.438 91 R N 0.758 121.346 120.500 0.146 0.000 2.096 91 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 91 R C 1.914 178.380 176.300 0.276 0.000 1.127 91 R CA 0.953 57.204 56.100 0.251 0.000 0.968 91 R CB 0.113 30.553 30.300 0.233 0.000 0.861 91 R HN 0.399 nan 8.270 nan 0.000 0.440 92 R N 0.114 120.713 120.500 0.164 0.000 2.285 92 R HA -0.126 4.214 4.340 -0.000 0.000 0.213 92 R C 1.427 177.798 176.300 0.117 0.000 1.068 92 R CA 1.300 57.479 56.100 0.132 0.000 1.004 92 R CB -0.273 30.002 30.300 -0.042 0.000 0.873 92 R HN 0.409 nan 8.270 nan 0.000 0.467 93 D N 0.621 121.067 120.400 0.077 0.000 2.149 93 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 93 D C 0.204 176.497 176.300 -0.012 0.000 0.990 93 D CA 0.547 54.551 54.000 0.007 0.000 0.839 93 D CB 0.266 41.044 40.800 -0.036 0.000 0.948 93 D HN -0.158 nan 8.370 nan 0.000 0.460 94 V N 0.713 120.611 119.914 -0.026 0.000 2.673 94 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 94 V C 0.581 176.691 176.094 0.027 0.000 1.046 94 V CA 0.849 63.090 62.300 -0.099 0.000 1.126 94 V CB 0.829 32.380 31.823 -0.453 0.000 0.934 94 V HN 0.468 nan 8.190 nan 0.000 0.487 95 T N 1.123 115.678 114.554 0.003 0.000 2.868 95 T HA 0.532 4.882 4.350 -0.000 0.000 0.306 95 T C 0.975 175.669 174.700 -0.010 0.000 1.224 95 T CA -0.079 62.042 62.100 0.034 0.000 1.012 95 T CB 1.715 70.598 68.868 0.024 0.000 1.221 95 T HN 0.651 nan 8.240 nan 0.000 0.499 96 G N 0.759 109.573 108.800 0.024 0.000 2.422 96 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 96 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 96 G C 1.476 176.206 174.900 -0.283 0.000 1.146 96 G CA 0.506 45.601 45.100 -0.010 0.000 0.769 96 G HN 0.742 nan 8.290 nan 0.000 0.547 97 R N 0.806 121.097 120.500 -0.347 0.000 2.081 97 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 97 R C 2.477 178.562 176.300 -0.358 0.000 1.131 97 R CA 2.125 57.877 56.100 -0.580 0.000 0.960 97 R CB -0.778 29.375 30.300 -0.246 0.000 0.856 97 R HN 0.586 nan 8.270 nan 0.000 0.436 98 Q N 0.144 119.818 119.800 -0.210 0.000 2.084 98 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 98 Q C 2.326 178.175 176.000 -0.252 0.000 0.978 98 Q CA 1.539 57.237 55.803 -0.174 0.000 0.844 98 Q CB -0.119 28.566 28.738 -0.088 0.000 0.898 98 Q HN 0.396 nan 8.270 nan 0.000 0.426 99 L N 0.246 121.326 121.223 -0.239 0.000 2.046 99 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 99 L C 2.614 179.315 176.870 -0.281 0.000 1.077 99 L CA 0.996 55.647 54.840 -0.314 0.000 0.747 99 L CB -0.585 41.386 42.059 -0.146 0.000 0.896 99 L HN 0.356 nan 8.230 nan 0.000 0.432 100 A N 0.120 122.817 122.820 -0.205 0.000 1.902 100 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 100 A C 2.089 179.591 177.584 -0.137 0.000 1.181 100 A CA 2.017 53.981 52.037 -0.122 0.000 0.623 100 A CB -0.682 18.119 19.000 -0.331 0.000 0.818 100 A HN 0.472 nan 8.150 nan 0.000 0.443 101 N N 0.462 119.031 118.700 -0.219 0.000 2.120 101 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 101 N C 1.531 176.923 175.510 -0.196 0.000 1.024 101 N CA 1.924 54.867 53.050 -0.178 0.000 0.852 101 N CB -0.429 37.951 38.487 -0.177 0.000 1.003 101 N HN 0.207 nan 8.380 nan 0.000 0.424 102 V N 0.127 119.848 119.914 -0.323 0.000 2.358 102 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 102 V C 1.883 177.810 176.094 -0.278 0.000 1.047 102 V CA 1.324 63.361 62.300 -0.438 0.000 1.035 102 V CB -0.884 30.410 31.823 -0.881 0.000 0.658 102 V HN 0.216 nan 8.190 nan 0.000 0.452 103 Y N 0.891 121.088 120.300 -0.172 0.000 2.200 103 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 103 Y C 2.578 178.431 175.900 -0.078 0.000 1.137 103 Y CA 0.773 58.821 58.100 -0.087 0.000 1.163 103 Y CB -1.204 37.235 38.460 -0.035 0.000 0.988 103 Y HN 0.168 nan 8.280 nan 0.000 0.518 104 A N 0.191 123.051 122.820 0.068 0.000 1.873 104 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 104 A C 2.226 179.798 177.584 -0.020 0.000 1.193 104 A CA 2.017 54.052 52.037 -0.003 0.000 0.629 104 A CB -0.738 18.239 19.000 -0.038 0.000 0.826 104 A HN 0.430 nan 8.150 nan 0.000 0.447 105 Q N -0.670 119.104 119.800 -0.043 0.000 2.045 105 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 105 Q C 2.259 178.245 176.000 -0.024 0.000 0.991 105 Q CA 2.246 58.023 55.803 -0.043 0.000 0.851 105 Q CB -1.294 27.403 28.738 -0.068 0.000 0.911 105 Q HN 0.693 nan 8.270 nan 0.000 0.418 106 T N 2.108 116.652 114.554 -0.018 0.000 2.684 106 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 106 T C 2.152 176.839 174.700 -0.021 0.000 1.036 106 T CA 1.026 63.121 62.100 -0.009 0.000 1.148 106 T CB -0.275 68.614 68.868 0.034 0.000 0.863 106 T HN 0.127 nan 8.240 nan 0.000 0.436 107 L N 0.528 121.758 121.223 0.012 0.000 2.056 107 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 107 L C 2.997 179.892 176.870 0.041 0.000 1.078 107 L CA 1.227 56.071 54.840 0.007 0.000 0.749 107 L CB -0.801 41.280 42.059 0.036 0.000 0.901 107 L HN 0.356 nan 8.230 nan 0.000 0.433 108 G N -1.183 107.629 108.800 0.020 0.000 2.432 108 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.219 108 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.219 108 G C 1.546 176.514 174.900 0.114 0.000 1.135 108 G CA 1.260 46.394 45.100 0.058 0.000 0.767 108 G HN 0.265 nan 8.290 nan 0.000 0.550 109 T N 1.280 115.862 114.554 0.046 0.000 2.612 109 T HA -0.039 4.311 4.350 -0.000 0.000 0.259 109 T C 2.354 177.063 174.700 0.016 0.000 1.065 109 T CA 0.963 63.077 62.100 0.024 0.000 1.167 109 T CB -0.254 68.608 68.868 -0.010 0.000 0.863 109 T HN 0.204 nan 8.240 nan 0.000 0.407 110 I N 0.747 121.295 120.570 -0.036 0.000 2.103 110 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 110 I C 2.138 178.266 176.117 0.019 0.000 1.036 110 I CA 1.931 63.179 61.300 -0.087 0.000 1.300 110 I CB -0.470 37.358 38.000 -0.287 0.000 1.010 110 I HN 0.208 nan 8.210 nan 0.000 0.406 111 F N 0.644 120.571 119.950 -0.038 0.000 2.449 111 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 111 F C 2.073 177.888 175.800 0.024 0.000 1.092 111 F CA 1.691 59.710 58.000 0.032 0.000 1.446 111 F CB -0.148 38.896 39.000 0.074 0.000 1.084 111 F HN -0.026 nan 8.300 nan 0.000 0.567 112 T N -1.078 113.449 114.554 -0.046 0.000 3.151 112 T HA -0.005 4.344 4.350 -0.000 0.000 0.239 112 T C 1.213 175.854 174.700 -0.099 0.000 0.979 112 T CA 0.408 62.443 62.100 -0.108 0.000 1.194 112 T CB -0.046 68.844 68.868 0.036 0.000 0.982 112 T HN 0.269 nan 8.240 nan 0.000 0.428 113 E N 1.285 121.456 120.200 -0.047 0.000 2.411 113 E HA 0.207 4.557 4.350 -0.000 0.000 0.204 113 E C 0.040 176.617 176.600 -0.039 0.000 1.059 113 E CA -0.175 56.202 56.400 -0.039 0.000 1.112 113 E CB 0.282 29.970 29.700 -0.021 0.000 1.168 113 E HN 0.362 nan 8.360 nan 0.000 0.445 114 Q N -1.460 118.309 119.800 -0.051 0.000 2.565 114 Q HA 0.496 4.836 4.340 -0.000 0.000 0.294 114 Q C 0.086 176.067 176.000 -0.033 0.000 1.005 114 Q CA 0.011 55.793 55.803 -0.034 0.000 0.771 114 Q CB 1.526 30.246 28.738 -0.029 0.000 1.486 114 Q HN 0.082 nan 8.270 nan 0.000 0.422 115 A N 1.675 124.491 122.820 -0.006 0.000 1.859 115 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 115 A C 0.610 178.196 177.584 0.002 0.000 1.198 115 A CA 1.687 53.723 52.037 -0.001 0.000 0.629 115 A CB -0.078 18.932 19.000 0.016 0.000 0.830 115 A HN 0.473 nan 8.150 nan 0.000 0.446 116 K N -0.111 120.314 120.400 0.042 0.000 2.397 116 K HA 0.462 4.782 4.320 -0.000 0.000 0.253 116 K C -3.219 173.459 176.600 0.131 0.000 0.932 116 K CA -2.430 53.898 56.287 0.067 0.000 0.795 116 K CB 1.836 34.385 32.500 0.082 0.000 1.159 116 K HN -0.002 nan 8.250 nan 0.000 0.424 117 P HA 0.054 nan 4.420 nan 0.000 0.271 117 P C -0.992 176.529 177.300 0.367 0.000 1.218 117 P CA -0.258 63.011 63.100 0.282 0.000 0.780 117 P CB 0.191 32.142 31.700 0.420 0.000 0.901 118 Y N 1.231 121.638 120.300 0.178 0.000 2.569 118 Y HA -0.013 4.537 4.550 -0.000 0.000 0.332 118 Y C 1.250 177.222 175.900 0.120 0.000 1.120 118 Y CA -0.221 57.958 58.100 0.132 0.000 1.416 118 Y CB -0.410 38.131 38.460 0.135 0.000 1.210 118 Y HN 0.423 nan 8.280 nan 0.000 0.528 119 E N 3.677 123.966 120.200 0.150 0.000 1.999 119 E HA 0.295 4.645 4.350 -0.000 0.000 0.296 119 E C -0.473 176.193 176.600 0.110 0.000 1.187 119 E CA -0.265 56.176 56.400 0.068 0.000 1.229 119 E CB -0.226 29.485 29.700 0.019 0.000 1.131 119 E HN 0.364 nan 8.360 nan 0.000 0.478 120 V N -1.469 118.550 119.914 0.173 0.000 3.159 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.308 120 V C -0.892 175.280 176.094 0.131 0.000 1.190 120 V CA -1.110 61.288 62.300 0.163 0.000 1.037 120 V CB 2.513 34.462 31.823 0.210 0.000 1.060 120 V HN 0.295 nan 8.190 nan 0.000 0.437 121 E N 1.351 121.563 120.200 0.020 0.000 2.294 121 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 121 E C -2.002 174.495 176.600 -0.171 0.000 0.896 121 E CA -0.620 55.761 56.400 -0.031 0.000 0.802 121 E CB 1.915 31.613 29.700 -0.002 0.000 1.267 121 E HN 0.703 nan 8.360 nan 0.000 0.406 122 L N 2.469 123.562 121.223 -0.216 0.000 2.344 122 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 122 L C -0.607 176.091 176.870 -0.286 0.000 1.035 122 L CA -0.844 53.754 54.840 -0.402 0.000 0.807 122 L CB 1.627 43.396 42.059 -0.483 0.000 1.237 122 L HN 0.671 nan 8.230 nan 0.000 0.442 123 C N 2.847 121.941 119.300 -0.343 0.000 2.432 123 C HA 0.736 5.195 4.460 -0.000 0.000 0.334 123 C C -0.681 174.295 174.990 -0.022 0.000 1.155 123 C CA -0.575 58.377 59.018 -0.110 0.000 1.335 123 C CB 0.479 28.202 27.740 -0.027 0.000 1.964 123 C HN 0.496 nan 8.230 nan 0.000 0.444 124 V N 6.100 126.083 119.914 0.116 0.000 2.394 124 V HA 0.752 4.872 4.120 -0.000 0.000 0.282 124 V C 0.684 176.965 176.094 0.312 0.000 1.031 124 V CA 0.161 62.603 62.300 0.237 0.000 0.881 124 V CB 1.297 33.261 31.823 0.235 0.000 0.982 124 V HN 1.107 nan 8.190 nan 0.000 0.451 125 A N 4.527 127.557 122.820 0.351 0.000 2.350 125 A HA 0.839 5.159 4.320 -0.000 0.000 0.324 125 A C -0.509 177.241 177.584 0.276 0.000 1.118 125 A CA -0.609 51.609 52.037 0.302 0.000 0.783 125 A CB 1.502 20.677 19.000 0.293 0.000 1.236 125 A HN 0.812 nan 8.150 nan 0.000 0.457 126 E N 0.928 121.252 120.200 0.206 0.000 2.320 126 E HA 0.739 5.088 4.350 -0.000 0.000 0.264 126 E C -1.693 174.960 176.600 0.088 0.000 0.923 126 E CA -0.590 55.905 56.400 0.157 0.000 0.796 126 E CB 2.129 31.926 29.700 0.162 0.000 1.262 126 E HN 0.447 nan 8.360 nan 0.000 0.428 127 V N 1.287 121.232 119.914 0.052 0.000 3.007 127 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 127 V C -0.516 175.565 176.094 -0.021 0.000 1.120 127 V CA -0.572 61.735 62.300 0.012 0.000 0.980 127 V CB 1.873 33.710 31.823 0.023 0.000 1.033 127 V HN 0.931 nan 8.190 nan 0.000 0.429 128 A N 1.898 124.716 122.820 -0.004 0.000 2.483 128 A HA 0.401 4.721 4.320 -0.000 0.000 0.238 128 A C -0.054 177.536 177.584 0.010 0.000 1.070 128 A CA 0.242 52.292 52.037 0.022 0.000 0.770 128 A CB -0.297 18.723 19.000 0.034 0.000 1.008 128 A HN 0.948 nan 8.150 nan 0.000 0.497 129 H N -0.293 118.825 119.070 0.081 0.000 2.757 129 H HA 0.133 4.689 4.556 -0.000 0.000 0.370 129 H C 0.903 176.302 175.328 0.119 0.000 1.172 129 H CA 1.202 57.317 56.048 0.111 0.000 1.426 129 H CB 0.118 29.943 29.762 0.105 0.000 1.438 129 H HN 0.755 nan 8.280 nan 0.000 0.612 130 Y N 1.472 121.876 120.300 0.172 0.000 2.030 130 Y HA -0.289 4.261 4.550 -0.000 0.000 0.272 130 Y C 2.316 178.265 175.900 0.083 0.000 1.185 130 Y CA 2.311 60.471 58.100 0.100 0.000 1.120 130 Y CB -0.743 37.769 38.460 0.087 0.000 0.955 130 Y HN 0.745 nan 8.280 nan 0.000 0.495 131 G N -0.078 108.693 108.800 -0.049 0.000 2.744 131 G HA2 0.033 3.993 3.960 -0.000 0.000 0.211 131 G HA3 0.033 3.993 3.960 -0.000 0.000 0.211 131 G C 0.217 175.055 174.900 -0.103 0.000 1.143 131 G CA 0.485 45.484 45.100 -0.168 0.000 0.788 131 G HN 0.599 nan 8.290 nan 0.000 0.534 132 E N -0.482 119.697 120.200 -0.034 0.000 2.396 132 E HA 0.590 4.940 4.350 -0.000 0.000 0.251 132 E C -1.130 175.463 176.600 -0.011 0.000 0.949 132 E CA -0.855 55.541 56.400 -0.005 0.000 0.834 132 E CB 1.073 30.799 29.700 0.042 0.000 1.309 132 E HN 0.019 nan 8.360 nan 0.000 0.405 133 T N -1.274 113.281 114.554 0.002 0.000 2.847 133 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 133 T C -0.646 174.060 174.700 0.011 0.000 0.998 133 T CA -0.932 61.167 62.100 -0.001 0.000 0.967 133 T CB 1.058 69.922 68.868 -0.008 0.000 0.954 133 T HN 0.560 nan 8.240 nan 0.000 0.441 134 K N 2.607 123.013 120.400 0.011 0.000 2.579 134 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 134 K C -0.896 175.705 176.600 0.003 0.000 0.950 134 K CA -0.629 55.667 56.287 0.015 0.000 0.862 134 K CB 1.867 34.389 32.500 0.036 0.000 1.317 134 K HN 0.620 nan 8.250 nan 0.000 0.436 135 R N 3.765 124.261 120.500 -0.006 0.000 2.449 135 R HA 0.136 4.476 4.340 -0.000 0.000 0.296 135 R C -2.176 174.104 176.300 -0.033 0.000 1.047 135 R CA -1.402 54.685 56.100 -0.022 0.000 1.018 135 R CB 0.158 30.439 30.300 -0.032 0.000 0.962 135 R HN 0.385 nan 8.270 nan 0.000 0.428 136 P HA -0.142 nan 4.420 nan 0.000 0.264 136 P C -0.980 176.276 177.300 -0.074 0.000 1.173 136 P CA 0.786 63.855 63.100 -0.052 0.000 0.761 136 P CB 0.447 32.096 31.700 -0.086 0.000 0.794 137 E N 2.089 122.261 120.200 -0.047 0.000 2.171 137 E HA 0.448 4.798 4.350 -0.000 0.000 0.271 137 E C -0.548 175.948 176.600 -0.173 0.000 0.916 137 E CA -0.700 55.617 56.400 -0.138 0.000 0.774 137 E CB 1.257 30.947 29.700 -0.016 0.000 1.128 137 E HN 0.325 nan 8.360 nan 0.000 0.403 138 L N 3.133 124.141 121.223 -0.358 0.000 2.325 138 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 138 L C -0.997 175.566 176.870 -0.511 0.000 1.023 138 L CA -0.917 53.761 54.840 -0.270 0.000 0.811 138 L CB 0.686 42.616 42.059 -0.215 0.000 1.249 138 L HN 0.531 nan 8.230 nan 0.000 0.431 139 Y N 1.427 121.705 120.300 -0.037 0.000 2.462 139 Y HA 0.540 5.090 4.550 -0.000 0.000 0.346 139 Y C -0.239 175.625 175.900 -0.060 0.000 0.976 139 Y CA -0.840 57.234 58.100 -0.044 0.000 1.044 139 Y CB 2.072 40.524 38.460 -0.014 0.000 1.230 139 Y HN 0.407 nan 8.280 nan 0.000 0.455 140 R N 3.788 124.325 120.500 0.062 0.000 2.422 140 R HA 0.537 4.876 4.340 -0.000 0.000 0.307 140 R C -2.099 174.187 176.300 -0.023 0.000 1.004 140 R CA -0.650 55.440 56.100 -0.017 0.000 0.882 140 R CB 0.471 30.729 30.300 -0.069 0.000 1.164 140 R HN 0.743 nan 8.270 nan 0.000 0.489 141 I N 3.864 124.412 120.570 -0.038 0.000 2.331 141 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 141 I C 0.960 177.024 176.117 -0.090 0.000 0.998 141 I CA -0.194 61.073 61.300 -0.055 0.000 1.267 141 I CB 1.841 39.826 38.000 -0.024 0.000 1.386 141 I HN 0.553 nan 8.210 nan 0.000 0.476 142 T N 1.733 116.202 114.554 -0.142 0.000 2.897 142 T HA 0.288 4.638 4.350 -0.000 0.000 0.278 142 T C 1.137 175.685 174.700 -0.253 0.000 0.981 142 T CA -0.417 61.575 62.100 -0.180 0.000 0.973 142 T CB 0.512 69.187 68.868 -0.321 0.000 1.092 142 T HN 0.566 nan 8.240 nan 0.000 0.543 143 Y N 0.279 120.526 120.300 -0.089 0.000 2.556 143 Y HA -0.005 4.545 4.550 -0.000 0.000 0.290 143 Y C 1.314 177.085 175.900 -0.214 0.000 1.149 143 Y CA 0.964 59.026 58.100 -0.063 0.000 1.329 143 Y CB -1.218 37.250 38.460 0.014 0.000 0.975 143 Y HN 0.659 nan 8.280 nan 0.000 0.561 144 D N -1.381 118.525 120.400 -0.823 0.000 2.369 144 D HA 0.236 4.875 4.640 -0.000 0.000 0.211 144 D C 1.770 177.796 176.300 -0.456 0.000 1.077 144 D CA 0.345 53.744 54.000 -1.003 0.000 0.842 144 D CB 0.052 40.055 40.800 -1.329 0.000 0.947 144 D HN 0.430 nan 8.370 nan 0.000 0.509 145 G N -0.360 108.266 108.800 -0.290 0.000 2.159 145 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 145 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 145 G C 0.129 174.933 174.900 -0.160 0.000 0.986 145 G CA 0.052 45.058 45.100 -0.157 0.000 0.651 145 G HN 0.340 nan 8.290 nan 0.000 0.523 146 S N 0.335 115.896 115.700 -0.232 0.000 2.499 146 S HA 0.602 5.072 4.470 -0.000 0.000 0.275 146 S C 0.191 174.714 174.600 -0.129 0.000 1.257 146 S CA -0.121 57.969 58.200 -0.183 0.000 1.050 146 S CB 1.290 64.351 63.200 -0.232 0.000 0.937 146 S HN 0.779 nan 8.310 nan 0.000 0.490 147 I N 3.063 123.587 120.570 -0.076 0.000 2.406 147 I HA 0.774 4.944 4.170 -0.000 0.000 0.290 147 I C -0.530 175.585 176.117 -0.004 0.000 0.999 147 I CA -0.586 60.699 61.300 -0.025 0.000 1.124 147 I CB 1.068 39.064 38.000 -0.006 0.000 1.289 147 I HN 0.656 nan 8.210 nan 0.000 0.441 148 A N 5.296 128.121 122.820 0.008 0.000 2.469 148 A HA 0.696 5.016 4.320 -0.000 0.000 0.299 148 A C -1.610 175.952 177.584 -0.036 0.000 1.098 148 A CA -0.595 51.428 52.037 -0.024 0.000 0.737 148 A CB 1.351 20.308 19.000 -0.073 0.000 1.312 148 A HN 0.724 nan 8.150 nan 0.000 0.414 149 D N 1.404 121.728 120.400 -0.126 0.000 2.443 149 D HA 0.232 4.872 4.640 -0.000 0.000 0.281 149 D C -0.741 175.368 176.300 -0.319 0.000 1.210 149 D CA -0.258 53.549 54.000 -0.321 0.000 0.875 149 D CB 0.132 40.633 40.800 -0.498 0.000 1.125 149 D HN 0.533 nan 8.370 nan 0.000 0.503 150 E N 1.960 121.982 120.200 -0.297 0.000 2.415 150 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 150 E C -1.250 175.149 176.600 -0.335 0.000 0.995 150 E CA -1.247 54.967 56.400 -0.311 0.000 0.915 150 E CB 1.177 30.655 29.700 -0.370 0.000 0.951 150 E HN 0.218 nan 8.360 nan 0.000 0.449 151 P HA -0.161 nan 4.420 nan 0.000 0.216 151 P C 0.479 177.501 177.300 -0.464 0.000 1.153 151 P CA 1.616 64.462 63.100 -0.422 0.000 0.844 151 P CB 0.242 31.644 31.700 -0.497 0.000 0.787 152 H N -1.631 117.364 119.070 -0.125 0.000 2.460 152 H HA 0.279 4.834 4.556 -0.000 0.000 0.297 152 H C 0.724 175.995 175.328 -0.096 0.000 1.023 152 H CA 0.253 56.272 56.048 -0.048 0.000 1.321 152 H CB 0.063 29.849 29.762 0.040 0.000 1.455 152 H HN 0.185 nan 8.280 nan 0.000 0.539 153 F N -1.741 118.077 119.950 -0.220 0.000 2.686 153 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 153 F C -1.844 173.850 175.800 -0.177 0.000 1.128 153 F CA -1.423 56.433 58.000 -0.240 0.000 0.946 153 F CB 1.292 40.081 39.000 -0.352 0.000 1.336 153 F HN -0.312 nan 8.300 nan 0.000 0.457 154 V N 2.006 121.900 119.914 -0.032 0.000 2.876 154 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 154 V C -1.134 174.994 176.094 0.056 0.000 1.085 154 V CA -0.800 61.444 62.300 -0.094 0.000 0.945 154 V CB 2.161 33.926 31.823 -0.096 0.000 1.017 154 V HN 0.829 nan 8.190 nan 0.000 0.428 155 V N 4.891 124.823 119.914 0.030 0.000 2.709 155 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 155 V C -0.441 175.658 176.094 0.009 0.000 1.062 155 V CA -0.436 61.897 62.300 0.056 0.000 0.901 155 V CB 1.991 33.877 31.823 0.104 0.000 1.003 155 V HN 0.861 nan 8.190 nan 0.000 0.425 156 M N 2.302 121.904 119.600 0.004 0.000 2.484 156 M HA 0.739 5.219 4.480 -0.000 0.000 0.289 156 M C 0.174 176.469 176.300 -0.008 0.000 1.206 156 M CA -0.065 55.225 55.300 -0.016 0.000 0.892 156 M CB 2.496 35.064 32.600 -0.053 0.000 1.712 156 M HN 1.042 nan 8.290 nan 0.000 0.462 157 G N 1.147 109.946 108.800 -0.002 0.000 2.819 157 G HA2 0.258 4.218 3.960 -0.000 0.000 0.682 157 G HA3 0.258 4.218 3.960 -0.000 0.000 0.682 157 G C 0.131 175.040 174.900 0.016 0.000 1.481 157 G CA -0.150 44.955 45.100 0.007 0.000 0.904 157 G HN 1.627 nan 8.290 nan 0.000 0.563 158 G N -0.799 108.012 108.800 0.019 0.000 2.578 158 G HA2 0.243 4.203 3.960 -0.000 0.000 0.275 158 G HA3 0.243 4.203 3.960 -0.000 0.000 0.275 158 G C 0.897 175.807 174.900 0.018 0.000 1.271 158 G CA 1.500 46.611 45.100 0.019 0.000 0.941 158 G HN 2.892 nan 8.290 nan 0.000 0.564 159 T N -1.994 112.571 114.554 0.017 0.000 2.747 159 T HA 0.554 4.904 4.350 -0.000 0.000 0.301 159 T C 1.549 176.261 174.700 0.020 0.000 0.952 159 T CA 0.838 62.948 62.100 0.017 0.000 0.983 159 T CB 0.762 69.638 68.868 0.015 0.000 0.930 159 T HN 1.514 nan 8.240 nan 0.000 0.494 160 T N 1.535 116.102 114.554 0.023 0.000 3.035 160 T HA 0.032 4.382 4.350 -0.000 0.000 0.259 160 T C 1.449 176.171 174.700 0.036 0.000 1.078 160 T CA 0.333 62.451 62.100 0.029 0.000 1.132 160 T CB -0.180 68.704 68.868 0.027 0.000 0.900 160 T HN 0.577 nan 8.240 nan 0.000 0.480 161 E N 2.627 122.844 120.200 0.029 0.000 2.049 161 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 161 E C -0.492 176.127 176.600 0.031 0.000 1.007 161 E CA 1.642 58.060 56.400 0.030 0.000 0.809 161 E CB -1.679 28.034 29.700 0.022 0.000 0.749 161 E HN 0.465 nan 8.360 nan 0.000 0.450 162 P HA -0.070 nan 4.420 nan 0.000 0.221 162 P C 1.002 178.309 177.300 0.012 0.000 1.150 162 P CA 1.074 64.183 63.100 0.015 0.000 0.800 162 P CB 0.061 31.768 31.700 0.010 0.000 0.787 163 I N -0.791 119.789 120.570 0.018 0.000 2.400 163 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 163 I C 2.365 178.491 176.117 0.015 0.000 1.109 163 I CA 1.048 62.352 61.300 0.007 0.000 1.425 163 I CB -0.934 37.076 38.000 0.016 0.000 1.094 163 I HN -0.126 nan 8.210 nan 0.000 0.425 164 A N 1.440 124.311 122.820 0.085 0.000 1.940 164 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 164 A C 2.034 179.696 177.584 0.131 0.000 1.176 164 A CA 1.965 54.124 52.037 0.203 0.000 0.631 164 A CB -0.675 18.437 19.000 0.186 0.000 0.814 164 A HN 0.409 nan 8.150 nan 0.000 0.446 165 N N 0.605 119.342 118.700 0.062 0.000 2.084 165 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 165 N C 1.907 177.415 175.510 -0.004 0.000 1.030 165 N CA 1.665 54.737 53.050 0.037 0.000 0.849 165 N CB -0.717 37.785 38.487 0.024 0.000 1.012 165 N HN 0.460 nan 8.380 nan 0.000 0.423 166 A N 1.580 124.381 122.820 -0.031 0.000 1.865 166 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 166 A C 2.380 179.894 177.584 -0.117 0.000 1.191 166 A CA 1.057 53.058 52.037 -0.059 0.000 0.623 166 A CB -0.959 18.007 19.000 -0.057 0.000 0.826 166 A HN 0.207 nan 8.150 nan 0.000 0.444 167 L N -0.757 120.323 121.223 -0.239 0.000 1.963 167 L HA -0.325 4.014 4.340 -0.000 0.000 0.220 167 L C 2.607 179.298 176.870 -0.299 0.000 1.076 167 L CA 2.279 56.819 54.840 -0.500 0.000 0.772 167 L CB -0.673 40.590 42.059 -1.328 0.000 0.892 167 L HN 0.394 nan 8.230 nan 0.000 0.435 168 K N 0.016 120.337 120.400 -0.132 0.000 2.044 168 K HA -0.287 4.033 4.320 -0.000 0.000 0.224 168 K C 1.786 178.413 176.600 0.044 0.000 1.056 168 K CA 2.605 58.934 56.287 0.070 0.000 0.962 168 K CB -0.332 32.235 32.500 0.111 0.000 0.730 168 K HN 0.574 nan 8.250 nan 0.000 0.453 169 E N -0.240 119.965 120.200 0.009 0.000 2.478 169 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 169 E C 0.885 177.480 176.600 -0.008 0.000 1.045 169 E CA 0.877 57.281 56.400 0.006 0.000 0.868 169 E CB 0.399 30.100 29.700 0.002 0.000 0.885 169 E HN 0.208 nan 8.360 nan 0.000 0.505 170 S N -0.339 115.351 115.700 -0.017 0.000 2.664 170 S HA 0.115 4.585 4.470 -0.000 0.000 0.245 170 S C -0.546 174.053 174.600 -0.001 0.000 1.019 170 S CA -0.880 57.305 58.200 -0.024 0.000 0.996 170 S CB -0.240 62.936 63.200 -0.040 0.000 0.878 170 S HN 0.367 nan 8.310 nan 0.000 0.493 171 Y N 2.064 122.282 120.300 -0.135 0.000 2.376 171 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 171 Y C -0.358 175.470 175.900 -0.119 0.000 0.970 171 Y CA -0.956 57.056 58.100 -0.146 0.000 1.248 171 Y CB 0.830 39.157 38.460 -0.221 0.000 1.117 171 Y HN 0.350 nan 8.280 nan 0.000 0.476 172 A N 5.607 128.079 122.820 -0.581 0.000 2.312 172 A HA 0.569 4.889 4.320 -0.000 0.000 0.328 172 A C -0.485 176.530 177.584 -0.948 0.000 1.158 172 A CA -0.815 50.865 52.037 -0.594 0.000 0.821 172 A CB 0.611 19.432 19.000 -0.298 0.000 1.170 172 A HN 0.852 nan 8.150 nan 0.000 0.490 173 E N 0.475 120.260 120.200 -0.691 0.000 2.351 173 E HA 0.288 4.638 4.350 -0.000 0.000 0.255 173 E C -0.286 176.209 176.600 -0.176 0.000 1.188 173 E CA -0.380 55.762 56.400 -0.430 0.000 0.940 173 E CB 0.195 29.848 29.700 -0.079 0.000 1.094 173 E HN 0.692 nan 8.360 nan 0.000 0.474 174 N N -0.982 117.702 118.700 -0.026 0.000 2.696 174 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 174 N C -0.770 174.741 175.510 0.001 0.000 1.090 174 N CA 0.133 53.193 53.050 0.016 0.000 0.716 174 N CB -0.812 37.679 38.487 0.006 0.000 1.020 174 N HN 0.626 nan 8.380 nan 0.000 0.548 175 A N 0.199 123.009 122.820 -0.016 0.000 2.386 175 A HA 0.458 4.778 4.320 -0.000 0.000 0.246 175 A C 0.874 178.470 177.584 0.020 0.000 1.089 175 A CA 0.227 52.246 52.037 -0.030 0.000 0.790 175 A CB 0.663 19.619 19.000 -0.075 0.000 1.042 175 A HN 0.339 nan 8.150 nan 0.000 0.497 176 S N -0.408 115.281 115.700 -0.018 0.000 2.580 176 S HA 0.116 4.586 4.470 -0.000 0.000 0.266 176 S C 1.260 175.810 174.600 -0.083 0.000 1.354 176 S CA 0.139 58.325 58.200 -0.023 0.000 1.008 176 S CB 0.123 63.301 63.200 -0.036 0.000 0.898 176 S HN 1.194 nan 8.310 nan 0.000 0.555 177 L N 3.335 124.485 121.223 -0.122 0.000 1.976 177 L HA -0.004 4.335 4.340 -0.000 0.000 0.209 177 L C 2.853 179.580 176.870 -0.237 0.000 1.071 177 L CA 2.920 57.576 54.840 -0.307 0.000 0.746 177 L CB -1.658 40.266 42.059 -0.225 0.000 0.890 177 L HN 1.016 nan 8.230 nan 0.000 0.432 178 T N -2.121 112.352 114.554 -0.136 0.000 2.929 178 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 178 T C 1.462 176.108 174.700 -0.090 0.000 1.085 178 T CA 1.658 63.697 62.100 -0.101 0.000 1.125 178 T CB -0.482 68.346 68.868 -0.065 0.000 0.874 178 T HN 0.483 nan 8.240 nan 0.000 0.494 179 D N 1.504 121.850 120.400 -0.090 0.000 2.084 179 D HA 0.167 4.807 4.640 -0.000 0.000 0.199 179 D C 2.620 178.873 176.300 -0.078 0.000 0.981 179 D CA 1.491 55.446 54.000 -0.074 0.000 0.841 179 D CB -1.101 39.659 40.800 -0.067 0.000 0.997 179 D HN 0.492 nan 8.370 nan 0.000 0.454 180 A N 0.810 123.574 122.820 -0.094 0.000 1.954 180 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 180 A C 2.124 179.652 177.584 -0.094 0.000 1.199 180 A CA 1.585 53.574 52.037 -0.081 0.000 0.657 180 A CB -0.929 17.973 19.000 -0.163 0.000 0.823 180 A HN 0.240 nan 8.150 nan 0.000 0.463 181 L N -0.389 120.757 121.223 -0.130 0.000 1.994 181 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 181 L C 2.610 179.445 176.870 -0.059 0.000 1.071 181 L CA 2.098 56.882 54.840 -0.094 0.000 0.745 181 L CB -0.664 41.336 42.059 -0.098 0.000 0.892 181 L HN 0.396 nan 8.230 nan 0.000 0.431 182 R N -0.504 119.963 120.500 -0.056 0.000 2.080 182 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 182 R C 2.272 178.547 176.300 -0.041 0.000 1.137 182 R CA 1.996 58.070 56.100 -0.043 0.000 0.943 182 R CB -0.779 29.496 30.300 -0.041 0.000 0.846 182 R HN 0.378 nan 8.270 nan 0.000 0.431 183 I N 0.952 121.496 120.570 -0.043 0.000 2.145 183 I HA -0.339 3.831 4.170 -0.000 0.000 0.244 183 I C 2.707 178.793 176.117 -0.051 0.000 1.075 183 I CA 1.639 62.914 61.300 -0.041 0.000 1.332 183 I CB -0.512 37.476 38.000 -0.020 0.000 1.033 183 I HN 0.242 nan 8.210 nan 0.000 0.410 184 A N 0.174 122.967 122.820 -0.045 0.000 1.872 184 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 184 A C 2.414 179.977 177.584 -0.035 0.000 1.187 184 A CA 1.504 53.513 52.037 -0.047 0.000 0.614 184 A CB -0.868 18.115 19.000 -0.028 0.000 0.826 184 A HN 0.229 nan 8.150 nan 0.000 0.442 185 V N -0.057 119.840 119.914 -0.028 0.000 2.427 185 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 185 V C 3.033 179.114 176.094 -0.021 0.000 1.051 185 V CA 1.744 64.033 62.300 -0.018 0.000 1.048 185 V CB -1.165 30.649 31.823 -0.016 0.000 0.666 185 V HN 0.606 nan 8.190 nan 0.000 0.456 186 A N 0.315 123.117 122.820 -0.029 0.000 1.865 186 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 186 A C 2.456 180.021 177.584 -0.032 0.000 1.191 186 A CA 2.187 54.207 52.037 -0.029 0.000 0.623 186 A CB -0.942 18.039 19.000 -0.032 0.000 0.826 186 A HN 0.578 nan 8.150 nan 0.000 0.444 187 A N -0.641 122.151 122.820 -0.047 0.000 1.978 187 A HA -0.084 4.235 4.320 -0.000 0.000 0.220 187 A C 2.165 179.728 177.584 -0.034 0.000 1.170 187 A CA 1.606 53.609 52.037 -0.057 0.000 0.636 187 A CB -0.565 18.371 19.000 -0.105 0.000 0.810 187 A HN 0.491 nan 8.150 nan 0.000 0.448 188 L N -1.056 120.153 121.223 -0.023 0.000 2.156 188 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 188 L C 2.773 179.640 176.870 -0.004 0.000 1.095 188 L CA 0.816 55.651 54.840 -0.008 0.000 0.770 188 L CB -0.385 41.674 42.059 -0.000 0.000 0.914 188 L HN 0.386 nan 8.230 nan 0.000 0.439 189 R N 0.499 120.995 120.500 -0.008 0.000 2.154 189 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 189 R C 1.374 177.672 176.300 -0.003 0.000 1.121 189 R CA 1.233 57.330 56.100 -0.005 0.000 0.915 189 R CB -1.064 29.231 30.300 -0.009 0.000 0.856 189 R HN 0.342 nan 8.270 nan 0.000 0.431 206 A N 0.518 123.343 122.820 0.009 0.000 2.603 206 A HA 0.705 5.025 4.320 -0.000 0.000 0.277 206 A C 1.105 178.696 177.584 0.012 0.000 1.158 206 A CA 0.834 52.877 52.037 0.010 0.000 0.962 206 A CB 0.207 19.211 19.000 0.007 0.000 1.189 206 A HN 1.253 nan 8.150 nan 0.000 0.552 207 S N -0.028 115.680 115.700 0.014 0.000 2.602 207 S HA 0.509 4.979 4.470 -0.000 0.000 0.240 207 S C 0.034 174.649 174.600 0.024 0.000 0.992 207 S CA -0.251 57.959 58.200 0.016 0.000 0.971 207 S CB -0.064 63.144 63.200 0.013 0.000 0.855 207 S HN 0.358 nan 8.310 nan 0.000 0.481 208 L N 1.492 122.731 121.223 0.027 0.000 2.333 208 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 208 L C -0.189 176.710 176.870 0.049 0.000 1.010 208 L CA -0.511 54.351 54.840 0.037 0.000 0.818 208 L CB 2.016 44.093 42.059 0.030 0.000 1.306 208 L HN 0.139 nan 8.230 nan 0.000 0.430 209 E N 1.538 121.778 120.200 0.067 0.000 2.158 209 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 209 E C -1.468 175.190 176.600 0.096 0.000 0.911 209 E CA -0.471 55.981 56.400 0.086 0.000 0.767 209 E CB 2.685 32.452 29.700 0.111 0.000 1.120 209 E HN 0.184 nan 8.360 nan 0.000 0.405 210 V N 1.810 121.773 119.914 0.082 0.000 2.709 210 V HA 0.817 4.936 4.120 -0.000 0.000 0.308 210 V C -0.533 175.598 176.094 0.062 0.000 1.062 210 V CA -0.564 61.787 62.300 0.084 0.000 0.901 210 V CB 1.704 33.553 31.823 0.043 0.000 1.003 210 V HN 0.803 nan 8.190 nan 0.000 0.425 211 A N 3.517 126.398 122.820 0.101 0.000 2.610 211 A HA 0.996 5.316 4.320 -0.000 0.000 0.291 211 A C -1.164 176.499 177.584 0.131 0.000 1.086 211 A CA -0.333 51.679 52.037 -0.041 0.000 0.677 211 A CB 2.236 21.088 19.000 -0.247 0.000 1.278 211 A HN 1.812 nan 8.150 nan 0.000 0.414 212 V N -1.754 118.163 119.914 0.006 0.000 2.925 212 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 212 V C -1.407 174.796 176.094 0.182 0.000 1.104 212 V CA -0.953 61.496 62.300 0.248 0.000 0.954 212 V CB 1.628 33.616 31.823 0.275 0.000 1.022 212 V HN 0.729 nan 8.190 nan 0.000 0.427 213 L N 3.568 124.973 121.223 0.303 0.000 2.302 213 L HA 0.486 4.826 4.340 -0.000 0.000 0.285 213 L C 0.087 177.028 176.870 0.117 0.000 1.090 213 L CA 0.465 55.441 54.840 0.226 0.000 0.866 213 L CB -0.025 42.191 42.059 0.262 0.000 1.244 213 L HN 0.873 nan 8.230 nan 0.000 0.435 214 D N 2.397 122.867 120.400 0.116 0.000 2.316 214 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 214 D C 0.988 177.348 176.300 0.099 0.000 1.171 214 D CA -0.023 54.041 54.000 0.108 0.000 0.856 214 D CB 1.713 42.579 40.800 0.109 0.000 1.090 214 D HN 0.533 nan 8.370 nan 0.000 0.476 215 A N 4.526 127.390 122.820 0.075 0.000 2.019 215 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 215 A C 1.943 179.621 177.584 0.156 0.000 1.164 215 A CA 1.127 53.214 52.037 0.083 0.000 0.644 215 A CB -0.439 18.579 19.000 0.031 0.000 0.805 215 A HN 0.636 nan 8.150 nan 0.000 0.449 216 N N 0.125 118.920 118.700 0.157 0.000 2.166 216 N HA -0.100 4.639 4.740 -0.000 0.000 0.186 216 N C 0.616 176.314 175.510 0.313 0.000 1.019 216 N CA 0.541 53.730 53.050 0.231 0.000 0.856 216 N CB -0.256 38.326 38.487 0.158 0.000 0.993 216 N HN 0.302 nan 8.380 nan 0.000 0.426 217 R N 0.817 121.423 120.500 0.177 0.000 2.522 217 R HA 0.008 4.348 4.340 -0.000 0.000 0.284 217 R C -1.609 174.714 176.300 0.038 0.000 1.032 217 R CA -0.934 55.213 56.100 0.079 0.000 1.049 217 R CB -0.046 30.292 30.300 0.063 0.000 0.956 217 R HN 0.284 nan 8.270 nan 0.000 0.422 218 P HA -0.089 nan 4.420 nan 0.000 0.216 218 P C 0.940 178.181 177.300 -0.098 0.000 1.153 218 P CA 1.263 64.103 63.100 -0.434 0.000 0.848 218 P CB 0.303 31.697 31.700 -0.510 0.000 0.787 219 R N -1.629 118.843 120.500 -0.048 0.000 2.342 219 R HA 0.208 4.548 4.340 -0.000 0.000 0.179 219 R C 0.374 176.681 176.300 0.012 0.000 0.989 219 R CA 0.008 56.109 56.100 0.002 0.000 1.125 219 R CB 0.707 30.996 30.300 -0.020 0.000 1.211 219 R HN -0.058 nan 8.270 nan 0.000 0.568 220 R N 1.083 121.589 120.500 0.011 0.000 2.230 220 R HA 0.311 4.651 4.340 -0.000 0.000 0.337 220 R C 0.357 176.705 176.300 0.081 0.000 1.063 220 R CA 0.128 56.251 56.100 0.037 0.000 0.935 220 R CB 1.675 31.998 30.300 0.039 0.000 1.121 220 R HN 0.281 nan 8.270 nan 0.000 0.486 221 A N 4.380 127.263 122.820 0.105 0.000 1.902 221 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 221 A C 0.739 178.425 177.584 0.169 0.000 1.181 221 A CA 0.667 52.782 52.037 0.129 0.000 0.623 221 A CB -0.184 18.895 19.000 0.131 0.000 0.818 221 A HN 0.643 nan 8.150 nan 0.000 0.443 222 F N 1.075 121.064 119.950 0.065 0.000 2.578 222 F HA 0.368 4.895 4.527 -0.000 0.000 0.376 222 F C 0.718 176.556 175.800 0.063 0.000 1.085 222 F CA 0.210 58.253 58.000 0.073 0.000 1.260 222 F CB 0.322 39.348 39.000 0.043 0.000 1.095 222 F HN 0.278 nan 8.300 nan 0.000 0.573 223 R N 6.159 126.350 120.500 -0.516 0.000 2.740 223 R HA 0.573 4.913 4.340 -0.000 0.000 0.273 223 R C -1.519 174.470 176.300 -0.519 0.000 0.998 223 R CA -0.959 54.941 56.100 -0.335 0.000 0.900 223 R CB 1.646 31.872 30.300 -0.124 0.000 1.223 223 R HN 0.810 nan 8.270 nan 0.000 0.466 224 R N 3.381 123.734 120.500 -0.244 0.000 2.561 224 R HA 0.512 4.852 4.340 -0.000 0.000 0.297 224 R C -0.730 175.534 176.300 -0.059 0.000 0.969 224 R CA -0.666 55.342 56.100 -0.153 0.000 0.879 224 R CB 1.754 32.036 30.300 -0.029 0.000 1.178 224 R HN 0.492 nan 8.270 nan 0.000 0.445 225 I N 2.780 123.325 120.570 -0.040 0.000 2.382 225 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 225 I C 0.506 176.623 176.117 0.001 0.000 1.002 225 I CA -0.420 60.870 61.300 -0.016 0.000 1.135 225 I CB 1.999 39.988 38.000 -0.019 0.000 1.288 225 I HN 0.681 nan 8.210 nan 0.000 0.448 226 T N 2.844 117.403 114.554 0.008 0.000 3.045 226 T HA 0.192 4.542 4.350 -0.000 0.000 0.239 226 T C 1.153 175.860 174.700 0.012 0.000 1.008 226 T CA 0.544 62.654 62.100 0.016 0.000 1.143 226 T CB 0.588 69.469 68.868 0.022 0.000 0.894 226 T HN 0.753 nan 8.240 nan 0.000 0.451 227 G N 1.437 110.242 108.800 0.008 0.000 3.267 227 G HA2 0.298 4.258 3.960 -0.000 0.000 0.200 227 G HA3 0.298 4.258 3.960 -0.000 0.000 0.200 227 G C 1.491 176.392 174.900 0.003 0.000 1.603 227 G CA 0.482 45.586 45.100 0.006 0.000 0.753 227 G HN 0.321 nan 8.290 nan 0.000 0.755 228 S N 0.923 116.624 115.700 0.002 0.000 2.382 228 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 228 S C 2.561 177.160 174.600 -0.002 0.000 1.027 228 S CA 1.842 60.042 58.200 0.000 0.000 0.991 228 S CB -0.727 62.473 63.200 0.001 0.000 0.823 228 S HN 0.936 nan 8.310 nan 0.000 0.469 229 A N 2.294 125.113 122.820 -0.001 0.000 1.948 229 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 229 A C 2.271 179.851 177.584 -0.006 0.000 1.177 229 A CA 1.699 53.734 52.037 -0.003 0.000 0.636 229 A CB -0.923 18.076 19.000 -0.002 0.000 0.815 229 A HN 0.645 nan 8.150 nan 0.000 0.449 230 L N -0.892 120.327 121.223 -0.005 0.000 2.046 230 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 230 L C 2.524 179.388 176.870 -0.011 0.000 1.077 230 L CA 2.129 56.964 54.840 -0.008 0.000 0.747 230 L CB -0.446 41.611 42.059 -0.003 0.000 0.896 230 L HN 0.461 nan 8.230 nan 0.000 0.432 231 Q N -0.066 119.729 119.800 -0.007 0.000 2.084 231 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 231 Q C 2.353 178.346 176.000 -0.011 0.000 0.978 231 Q CA 1.539 57.337 55.803 -0.009 0.000 0.844 231 Q CB -0.305 28.429 28.738 -0.006 0.000 0.898 231 Q HN 0.764 nan 8.270 nan 0.000 0.426 232 A N 1.064 123.878 122.820 -0.009 0.000 1.933 232 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 232 A C 1.239 178.815 177.584 -0.014 0.000 1.175 232 A CA 0.284 52.315 52.037 -0.010 0.000 0.628 232 A CB -0.755 18.240 19.000 -0.007 0.000 0.814 232 A HN 0.386 nan 8.150 nan 0.000 0.444 233 L N 0.000 121.213 121.223 -0.017 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 233 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502