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 3ec7_1_E DATA FIRST_RESID 2 DATA SEQUENCE TLKAGIVGIG XIGSDHLRRL ANTVSGVEVV AVCDIVAGRA QAALDKYAIE DATA SEQUENCE AKDYNDYHDL INDKDVEVVI ITASNEAHAD VAVAALNANK YVFCEKPLAV DATA SEQUENCE TAADCQRVIE AEQKNGKRXV QIGFXRRYDK GYVQLKNIID SGEIGQPLXV DATA SEQUENCE HGRHYNASTV PEYKTPQAIY ETLIHEIDVX HWLLNEDYKT VKVYFPRQSS DATA SEQUENCE LVTTLRDPQL VVXETTSGIN IVVEVFVNCQ YGYDIHCDVT GEKGXAELPT DATA SEQUENCE VASAAVRKAA KYSTDILVDW KQRFIDAYDI EFQDFFDRLN AGLPPAGPTS DATA SEQUENCE WDGYLAAVTA DACVKSQETG NTEIVELPSK PDFYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 3 L N 3.250 124.483 121.223 0.016 0.000 2.346 3 L HA 0.636 4.977 4.340 0.000 0.000 0.276 3 L C -0.162 176.741 176.870 0.054 0.000 1.006 3 L CA -0.978 53.907 54.840 0.075 0.000 0.817 3 L CB 2.005 44.180 42.059 0.193 0.000 1.272 3 L HN 0.553 nan 8.230 nan 0.000 0.421 4 K N 2.343 122.791 120.400 0.079 0.000 2.227 4 K HA 0.670 4.990 4.320 0.000 0.000 0.280 4 K C -0.594 176.077 176.600 0.117 0.000 1.041 4 K CA -0.281 56.044 56.287 0.064 0.000 0.905 4 K CB 1.685 34.219 32.500 0.056 0.000 1.068 4 K HN 0.609 nan 8.250 nan 0.000 0.470 5 A N 2.057 124.926 122.820 0.082 0.000 2.342 5 A HA 0.742 5.062 4.320 0.000 0.000 0.323 5 A C -0.261 177.376 177.584 0.088 0.000 1.125 5 A CA -0.669 51.443 52.037 0.126 0.000 0.785 5 A CB 1.442 20.513 19.000 0.119 0.000 1.221 5 A HN 0.743 nan 8.150 nan 0.000 0.463 6 G N 0.661 109.528 108.800 0.113 0.000 2.461 6 G HA2 0.589 4.549 3.960 0.000 0.000 0.323 6 G HA3 0.589 4.549 3.960 0.000 0.000 0.323 6 G C -0.919 174.036 174.900 0.091 0.000 1.229 6 G CA -0.466 44.697 45.100 0.104 0.000 0.941 6 G HN 0.642 nan 8.290 nan 0.000 0.477 7 I N 1.744 122.360 120.570 0.077 0.000 2.389 7 I HA 0.247 4.417 4.170 0.000 0.000 0.288 7 I C -0.363 175.797 176.117 0.072 0.000 0.999 7 I CA -0.914 60.424 61.300 0.063 0.000 1.129 7 I CB 2.285 40.305 38.000 0.032 0.000 1.288 7 I HN 0.061 nan 8.210 nan 0.000 0.444 8 V N 5.555 125.503 119.914 0.058 0.000 2.348 8 V HA 0.718 4.838 4.120 0.000 0.000 0.270 8 V C 0.559 176.678 176.094 0.043 0.000 1.037 8 V CA -0.415 61.914 62.300 0.049 0.000 0.872 8 V CB 0.628 32.445 31.823 -0.010 0.000 1.002 8 V HN 1.056 nan 8.190 nan 0.000 0.464 9 G N 5.890 114.726 108.800 0.060 0.000 2.798 9 G HA2 -0.105 3.855 3.960 0.000 0.000 0.658 9 G HA3 -0.105 3.855 3.960 0.000 0.000 0.658 9 G C -0.740 174.191 174.900 0.052 0.000 1.148 9 G CA -0.919 44.215 45.100 0.057 0.000 1.200 9 G HN 0.513 nan 8.290 nan 0.000 0.519 10 I N 2.429 123.030 120.570 0.052 0.000 2.517 10 I HA 0.413 4.583 4.170 0.000 0.000 0.289 10 I C 1.228 177.369 176.117 0.039 0.000 1.149 10 I CA -0.048 61.279 61.300 0.044 0.000 1.189 10 I CB -0.143 37.888 38.000 0.052 0.000 1.641 10 I HN 0.515 nan 8.210 nan 0.000 0.560 14 G N 0.860 109.594 108.800 -0.110 0.000 2.459 14 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 14 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 14 G C 1.398 176.270 174.900 -0.046 0.000 1.183 14 G CA 1.415 46.493 45.100 -0.038 0.000 0.776 14 G HN 0.432 nan 8.290 nan 0.000 0.552 15 S N 1.083 116.771 115.700 -0.021 0.000 2.353 15 S HA -0.129 4.341 4.470 0.000 0.000 0.222 15 S C 2.006 176.552 174.600 -0.091 0.000 1.035 15 S CA 1.472 59.694 58.200 0.037 0.000 1.025 15 S CB -0.405 62.892 63.200 0.162 0.000 0.902 15 S HN 0.352 nan 8.310 nan 0.000 0.440 16 D N 0.741 121.063 120.400 -0.129 0.000 2.116 16 D HA -0.121 4.519 4.640 0.000 0.000 0.193 16 D C 1.872 178.074 176.300 -0.164 0.000 0.998 16 D CA 1.270 55.155 54.000 -0.192 0.000 0.836 16 D CB -0.464 40.179 40.800 -0.262 0.000 0.951 16 D HN 0.409 nan 8.370 nan 0.000 0.449 17 H N -0.221 118.740 119.070 -0.181 0.000 2.423 17 H HA -0.014 4.543 4.556 0.000 0.000 0.297 17 H C 2.115 177.248 175.328 -0.324 0.000 1.075 17 H CA 0.313 56.223 56.048 -0.230 0.000 1.342 17 H CB -0.622 29.058 29.762 -0.138 0.000 1.395 17 H HN 0.115 nan 8.280 nan 0.000 0.530 18 L N 1.103 122.239 121.223 -0.145 0.000 2.012 18 L HA -0.164 4.176 4.340 0.000 0.000 0.210 18 L C 2.594 179.271 176.870 -0.321 0.000 1.073 18 L CA 1.795 56.513 54.840 -0.203 0.000 0.748 18 L CB -0.476 41.505 42.059 -0.131 0.000 0.891 18 L HN 0.049 nan 8.230 nan 0.000 0.431 19 R N -0.641 119.564 120.500 -0.492 0.000 2.073 19 R HA -0.161 4.179 4.340 0.000 0.000 0.234 19 R C 2.500 178.600 176.300 -0.334 0.000 1.134 19 R CA 1.603 57.344 56.100 -0.598 0.000 0.952 19 R CB -0.236 29.506 30.300 -0.930 0.000 0.850 19 R HN 0.380 nan 8.270 nan 0.000 0.433 20 R N 0.275 120.621 120.500 -0.256 0.000 2.094 20 R HA -0.154 4.186 4.340 0.000 0.000 0.239 20 R C 2.459 178.597 176.300 -0.271 0.000 1.137 20 R CA 1.979 57.963 56.100 -0.192 0.000 0.943 20 R CB -0.499 29.730 30.300 -0.119 0.000 0.850 20 R HN 0.280 nan 8.270 nan 0.000 0.433 21 L N -0.247 120.744 121.223 -0.386 0.000 2.083 21 L HA -0.155 4.185 4.340 0.000 0.000 0.209 21 L C 2.638 179.314 176.870 -0.324 0.000 1.083 21 L CA 1.153 55.723 54.840 -0.450 0.000 0.752 21 L CB -0.505 41.232 42.059 -0.537 0.000 0.899 21 L HN 0.296 nan 8.230 nan 0.000 0.433 22 A N 0.220 122.883 122.820 -0.260 0.000 1.872 22 A HA -0.136 4.184 4.320 0.000 0.000 0.214 22 A C 1.993 179.482 177.584 -0.158 0.000 1.187 22 A CA 1.679 53.600 52.037 -0.193 0.000 0.614 22 A CB -0.264 18.638 19.000 -0.163 0.000 0.826 22 A HN 0.445 nan 8.150 nan 0.000 0.442 23 N N -1.640 116.967 118.700 -0.154 0.000 2.482 23 N HA 0.007 4.747 4.740 0.000 0.000 0.179 23 N C 1.399 176.853 175.510 -0.092 0.000 1.039 23 N CA 1.587 54.573 53.050 -0.107 0.000 0.884 23 N CB -0.194 38.239 38.487 -0.090 0.000 1.113 23 N HN 0.402 nan 8.380 nan 0.000 0.440 24 T N 0.834 115.326 114.554 -0.103 0.000 3.004 24 T HA 0.182 4.532 4.350 0.000 0.000 0.243 24 T C 0.933 175.591 174.700 -0.071 0.000 1.020 24 T CA 0.119 62.179 62.100 -0.067 0.000 1.145 24 T CB 0.399 69.242 68.868 -0.041 0.000 0.876 24 T HN -0.156 nan 8.240 nan 0.000 0.449 25 V N 3.948 123.792 119.914 -0.117 0.000 2.488 25 V HA 0.395 4.515 4.120 0.000 0.000 0.277 25 V C 0.373 176.376 176.094 -0.152 0.000 1.046 25 V CA -0.775 61.455 62.300 -0.117 0.000 0.986 25 V CB 0.919 32.641 31.823 -0.168 0.000 0.989 25 V HN 0.523 nan 8.190 nan 0.000 0.475 26 S N 2.902 118.545 115.700 -0.095 0.000 2.617 26 S HA 0.741 5.211 4.470 0.000 0.000 0.283 26 S C 0.911 175.449 174.600 -0.103 0.000 1.189 26 S CA 0.065 58.207 58.200 -0.097 0.000 1.036 26 S CB 1.581 64.753 63.200 -0.047 0.000 1.014 26 S HN 1.990 nan 8.310 nan 0.000 0.522 27 G N -0.666 108.068 108.800 -0.110 0.000 2.157 27 G HA2 -0.158 3.802 3.960 0.000 0.000 0.248 27 G HA3 -0.158 3.802 3.960 0.000 0.000 0.248 27 G C -0.149 174.639 174.900 -0.186 0.000 0.979 27 G CA 0.049 45.099 45.100 -0.084 0.000 0.650 27 G HN 1.681 nan 8.290 nan 0.000 0.529 28 V N -0.080 119.621 119.914 -0.355 0.000 2.686 28 V HA 0.778 4.898 4.120 0.000 0.000 0.306 28 V C -0.500 175.393 176.094 -0.336 0.000 1.065 28 V CA -0.372 61.610 62.300 -0.529 0.000 0.894 28 V CB 1.871 32.893 31.823 -1.335 0.000 1.004 28 V HN 0.408 nan 8.190 nan 0.000 0.424 29 E N 4.112 124.181 120.200 -0.219 0.000 2.191 29 E HA 0.635 4.986 4.350 0.000 0.000 0.274 29 E C -1.464 175.054 176.600 -0.135 0.000 0.948 29 E CA -0.719 55.589 56.400 -0.153 0.000 0.802 29 E CB 2.222 31.871 29.700 -0.085 0.000 1.137 29 E HN 0.599 nan 8.360 nan 0.000 0.397 30 V N 5.187 125.028 119.914 -0.122 0.000 2.385 30 V HA 0.080 4.200 4.120 0.000 0.000 0.269 30 V C 0.907 176.982 176.094 -0.031 0.000 1.043 30 V CA -0.159 62.093 62.300 -0.081 0.000 0.906 30 V CB 1.000 32.761 31.823 -0.102 0.000 0.995 30 V HN 0.687 nan 8.190 nan 0.000 0.467 31 V N 1.902 121.821 119.914 0.007 0.000 3.477 31 V HA 0.831 4.951 4.120 0.000 0.000 0.297 31 V C 0.428 176.560 176.094 0.063 0.000 1.433 31 V CA 0.521 62.840 62.300 0.030 0.000 1.052 31 V CB 0.269 32.119 31.823 0.045 0.000 0.895 31 V HN 0.917 nan 8.190 nan 0.000 0.438 32 A N 0.383 123.252 122.820 0.081 0.000 2.577 32 A HA 0.807 5.127 4.320 0.000 0.000 0.297 32 A C -0.875 176.787 177.584 0.131 0.000 1.060 32 A CA 0.087 52.210 52.037 0.143 0.000 0.697 32 A CB 1.718 20.894 19.000 0.293 0.000 1.281 32 A HN 1.381 nan 8.150 nan 0.000 0.402 33 V N -2.098 117.897 119.914 0.136 0.000 3.158 33 V HA 0.951 5.071 4.120 0.000 0.000 0.311 33 V C -0.227 175.965 176.094 0.163 0.000 1.181 33 V CA -0.784 61.587 62.300 0.117 0.000 1.054 33 V CB 1.319 33.183 31.823 0.069 0.000 1.085 33 V HN 2.096 nan 8.190 nan 0.000 0.446 34 C N 1.303 120.683 119.300 0.134 0.000 3.050 34 C HA 0.661 5.121 4.460 0.000 0.000 0.416 34 C C -1.794 173.265 174.990 0.115 0.000 0.994 34 C CA -0.091 59.019 59.018 0.153 0.000 1.222 34 C CB -0.060 27.793 27.740 0.188 0.000 1.612 34 C HN 1.186 nan 8.230 nan 0.000 0.550 35 D N 3.223 123.686 120.400 0.104 0.000 2.732 35 D HA 0.324 4.964 4.640 0.000 0.000 0.229 35 D C 0.312 176.667 176.300 0.090 0.000 1.152 35 D CA -0.467 53.586 54.000 0.089 0.000 0.854 35 D CB 2.096 42.936 40.800 0.066 0.000 1.590 35 D HN 0.519 nan 8.370 nan 0.000 0.468 36 I N 2.315 122.938 120.570 0.088 0.000 2.676 36 I HA -0.018 4.152 4.170 0.000 0.000 0.259 36 I C 0.098 176.252 176.117 0.061 0.000 1.194 36 I CA 0.841 62.191 61.300 0.084 0.000 1.473 36 I CB 0.330 38.384 38.000 0.089 0.000 1.096 36 I HN 0.162 nan 8.210 nan 0.000 0.443 37 V N 2.996 122.941 119.914 0.052 0.000 2.432 37 V HA 0.437 4.557 4.120 0.000 0.000 0.271 37 V C 0.756 176.871 176.094 0.036 0.000 1.046 37 V CA -0.662 61.662 62.300 0.039 0.000 0.945 37 V CB 0.277 32.120 31.823 0.033 0.000 0.992 37 V HN 0.339 nan 8.190 nan 0.000 0.471 38 A N 4.656 127.493 122.820 0.030 0.000 2.573 38 A HA 0.434 4.754 4.320 0.000 0.000 0.250 38 A C 1.647 179.242 177.584 0.020 0.000 1.049 38 A CA 0.775 52.827 52.037 0.025 0.000 0.767 38 A CB -0.777 18.235 19.000 0.020 0.000 0.965 38 A HN 2.136 nan 8.150 nan 0.000 0.514 39 G N 2.222 111.033 108.800 0.019 0.000 2.234 39 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 39 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 39 G C 1.285 176.194 174.900 0.015 0.000 0.987 39 G CA 1.017 46.124 45.100 0.013 0.000 0.625 39 G HN 1.005 nan 8.290 nan 0.000 0.532 40 R N 0.817 121.330 120.500 0.022 0.000 2.105 40 R HA 0.139 4.479 4.340 0.000 0.000 0.239 40 R C 2.956 179.273 176.300 0.029 0.000 1.135 40 R CA 2.379 58.493 56.100 0.023 0.000 0.967 40 R CB -0.431 29.887 30.300 0.030 0.000 0.861 40 R HN 0.740 nan 8.270 nan 0.000 0.442 41 A N 0.327 123.168 122.820 0.036 0.000 1.854 41 A HA -0.194 4.126 4.320 0.000 0.000 0.214 41 A C 2.059 179.664 177.584 0.034 0.000 1.192 41 A CA 1.340 53.403 52.037 0.043 0.000 0.611 41 A CB -0.674 18.357 19.000 0.051 0.000 0.832 41 A HN 0.386 nan 8.150 nan 0.000 0.442 42 Q N 0.039 119.851 119.800 0.020 0.000 2.112 42 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 42 Q C 2.039 178.042 176.000 0.006 0.000 0.987 42 Q CA 2.328 58.136 55.803 0.009 0.000 0.858 42 Q CB -0.728 28.010 28.738 -0.001 0.000 0.905 42 Q HN 0.589 nan 8.270 nan 0.000 0.420 43 A N -0.117 122.704 122.820 0.002 0.000 1.948 43 A HA -0.160 4.160 4.320 0.000 0.000 0.220 43 A C 2.218 179.788 177.584 -0.022 0.000 1.177 43 A CA 2.192 54.220 52.037 -0.014 0.000 0.636 43 A CB -1.045 17.946 19.000 -0.015 0.000 0.815 43 A HN 0.522 nan 8.150 nan 0.000 0.449 44 A N -0.789 122.043 122.820 0.020 0.000 1.975 44 A HA 0.207 4.527 4.320 0.000 0.000 0.215 44 A C 2.106 179.778 177.584 0.147 0.000 1.170 44 A CA 0.928 53.012 52.037 0.077 0.000 0.656 44 A CB -0.427 18.668 19.000 0.158 0.000 0.821 44 A HN 0.436 nan 8.150 nan 0.000 0.449 45 L N -0.187 121.091 121.223 0.091 0.000 2.012 45 L HA -0.243 4.097 4.340 0.000 0.000 0.210 45 L C 2.157 179.057 176.870 0.050 0.000 1.073 45 L CA 1.777 56.662 54.840 0.075 0.000 0.748 45 L CB -0.731 41.348 42.059 0.033 0.000 0.891 45 L HN 0.331 nan 8.230 nan 0.000 0.431 46 D N -0.026 120.379 120.400 0.008 0.000 2.084 46 D HA -0.221 4.419 4.640 0.000 0.000 0.194 46 D C 2.065 178.329 176.300 -0.059 0.000 0.990 46 D CA 1.279 55.266 54.000 -0.022 0.000 0.826 46 D CB -0.166 40.614 40.800 -0.033 0.000 0.971 46 D HN 0.206 nan 8.370 nan 0.000 0.453 47 K N -0.407 119.913 120.400 -0.133 0.000 2.160 47 K HA -0.185 4.135 4.320 0.000 0.000 0.206 47 K C 1.072 177.467 176.600 -0.342 0.000 1.047 47 K CA 1.214 57.315 56.287 -0.310 0.000 0.930 47 K CB -0.074 32.109 32.500 -0.527 0.000 0.720 47 K HN 0.205 nan 8.250 nan 0.000 0.450 48 Y N -0.567 119.718 120.300 -0.026 0.000 2.507 48 Y HA 0.399 4.949 4.550 0.000 0.000 0.254 48 Y C 0.192 176.074 175.900 -0.029 0.000 1.171 48 Y CA -0.053 58.029 58.100 -0.029 0.000 1.238 48 Y CB 0.650 39.090 38.460 -0.035 0.000 1.148 48 Y HN 0.147 nan 8.280 nan 0.000 0.525 49 A N 1.133 124.003 122.820 0.083 0.000 2.251 49 A HA -0.233 4.087 4.320 0.000 0.000 0.283 49 A C -0.340 177.273 177.584 0.049 0.000 1.415 49 A CA 0.648 52.712 52.037 0.045 0.000 0.742 49 A CB -2.367 16.649 19.000 0.027 0.000 1.151 49 A HN 0.438 nan 8.150 nan 0.000 0.354 50 I N 0.571 121.172 120.570 0.053 0.000 2.418 50 I HA 0.259 4.429 4.170 0.000 0.000 0.287 50 I C 0.382 176.505 176.117 0.010 0.000 1.008 50 I CA -0.328 60.988 61.300 0.027 0.000 1.104 50 I CB 1.758 39.776 38.000 0.030 0.000 1.264 50 I HN 0.456 nan 8.210 nan 0.000 0.438 51 E N 5.952 126.149 120.200 -0.004 0.000 2.152 51 E HA 0.604 4.954 4.350 0.000 0.000 0.285 51 E C -0.624 175.967 176.600 -0.014 0.000 1.043 51 E CA -0.288 56.106 56.400 -0.010 0.000 0.839 51 E CB 1.531 31.223 29.700 -0.013 0.000 1.069 51 E HN 0.667 nan 8.360 nan 0.000 0.399 52 A N 3.770 126.581 122.820 -0.016 0.000 2.594 52 A HA 0.392 4.712 4.320 0.000 0.000 0.295 52 A C -0.902 176.659 177.584 -0.039 0.000 1.071 52 A CA -0.987 51.040 52.037 -0.016 0.000 0.685 52 A CB 1.095 20.094 19.000 -0.003 0.000 1.285 52 A HN 0.481 nan 8.150 nan 0.000 0.405 53 K N 0.851 121.218 120.400 -0.054 0.000 2.436 53 K HA 0.321 4.642 4.320 0.000 0.000 0.275 53 K C -0.979 175.516 176.600 -0.175 0.000 0.999 53 K CA 0.148 56.340 56.287 -0.158 0.000 0.980 53 K CB 0.461 32.838 32.500 -0.205 0.000 0.919 53 K HN 0.598 nan 8.250 nan 0.000 0.484 54 D N 2.066 122.303 120.400 -0.271 0.000 2.481 54 D HA 0.225 4.865 4.640 0.000 0.000 0.246 54 D C -1.605 174.561 176.300 -0.223 0.000 1.109 54 D CA -0.476 53.433 54.000 -0.152 0.000 0.845 54 D CB 0.506 41.261 40.800 -0.074 0.000 1.160 54 D HN 0.319 nan 8.370 nan 0.000 0.534 55 Y N 2.512 122.836 120.300 0.040 0.000 2.393 55 Y HA 0.338 4.888 4.550 0.000 0.000 0.341 55 Y C 1.359 177.289 175.900 0.051 0.000 0.988 55 Y CA -0.882 57.245 58.100 0.044 0.000 1.078 55 Y CB 1.885 40.377 38.460 0.054 0.000 1.203 55 Y HN 0.327 nan 8.280 nan 0.000 0.453 56 N N 0.520 119.348 118.700 0.213 0.000 2.415 56 N HA -0.072 4.668 4.740 0.000 0.000 0.176 56 N C -0.635 174.954 175.510 0.132 0.000 1.042 56 N CA 0.803 53.938 53.050 0.142 0.000 0.902 56 N CB 0.341 38.885 38.487 0.094 0.000 0.986 56 N HN 0.607 nan 8.380 nan 0.000 0.447 57 D N -0.205 120.270 120.400 0.125 0.000 2.408 57 D HA 0.038 4.678 4.640 0.000 0.000 0.243 57 D C 0.754 177.049 176.300 -0.008 0.000 1.075 57 D CA -0.687 53.335 54.000 0.036 0.000 0.832 57 D CB 1.005 41.808 40.800 0.004 0.000 1.162 57 D HN 0.094 nan 8.370 nan 0.000 0.515 58 Y N 2.739 123.043 120.300 0.007 0.000 2.403 58 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 58 Y C 1.817 177.618 175.900 -0.166 0.000 1.143 58 Y CA 1.136 59.181 58.100 -0.092 0.000 1.257 58 Y CB -0.670 37.718 38.460 -0.120 0.000 0.984 58 Y HN 0.484 nan 8.280 nan 0.000 0.550 59 H N 0.685 119.512 119.070 -0.405 0.000 2.352 59 H HA -0.146 4.410 4.556 0.000 0.000 0.299 59 H C 1.138 176.347 175.328 -0.199 0.000 1.097 59 H CA 1.770 57.666 56.048 -0.253 0.000 1.311 59 H CB -0.126 29.443 29.762 -0.323 0.000 1.377 59 H HN 0.479 nan 8.280 nan 0.000 0.504 60 D N 0.644 120.955 120.400 -0.149 0.000 2.178 60 D HA -0.088 4.552 4.640 0.000 0.000 0.202 60 D C 2.412 178.235 176.300 -0.794 0.000 0.974 60 D CA 0.259 54.053 54.000 -0.345 0.000 0.841 60 D CB -0.307 40.355 40.800 -0.231 0.000 0.953 60 D HN 0.274 nan 8.370 nan 0.000 0.478 61 L N 0.409 121.170 121.223 -0.770 0.000 2.044 61 L HA -0.140 4.200 4.340 0.000 0.000 0.205 61 L C 2.033 178.765 176.870 -0.231 0.000 1.075 61 L CA 0.849 55.307 54.840 -0.637 0.000 0.747 61 L CB -0.062 41.889 42.059 -0.179 0.000 0.903 61 L HN -0.112 nan 8.230 nan 0.000 0.435 62 I N 0.768 121.277 120.570 -0.102 0.000 2.151 62 I HA -0.320 3.850 4.170 0.000 0.000 0.243 62 I C 2.070 178.172 176.117 -0.024 0.000 1.080 62 I CA 1.434 62.727 61.300 -0.012 0.000 1.339 62 I CB -1.760 36.261 38.000 0.036 0.000 1.039 62 I HN 0.425 nan 8.210 nan 0.000 0.409 63 N N 0.697 119.359 118.700 -0.063 0.000 2.459 63 N HA -0.104 4.636 4.740 0.000 0.000 0.181 63 N C 0.568 176.060 175.510 -0.030 0.000 1.046 63 N CA 0.377 53.406 53.050 -0.036 0.000 0.904 63 N CB -0.472 37.992 38.487 -0.038 0.000 0.964 63 N HN 0.355 nan 8.380 nan 0.000 0.444 64 D N 1.220 121.581 120.400 -0.065 0.000 2.434 64 D HA -0.057 4.583 4.640 0.000 0.000 0.252 64 D C 1.109 177.439 176.300 0.049 0.000 1.185 64 D CA 0.085 54.095 54.000 0.017 0.000 0.886 64 D CB 0.859 41.691 40.800 0.054 0.000 1.148 64 D HN -0.211 nan 8.370 nan 0.000 0.483 65 K N 3.015 123.451 120.400 0.059 0.000 2.209 65 K HA -0.125 4.195 4.320 0.000 0.000 0.204 65 K C 0.753 177.393 176.600 0.067 0.000 1.048 65 K CA 0.887 57.208 56.287 0.058 0.000 0.940 65 K CB 0.045 32.576 32.500 0.051 0.000 0.729 65 K HN 0.463 nan 8.250 nan 0.000 0.451 66 D N 0.058 120.504 120.400 0.078 0.000 2.178 66 D HA -0.089 4.551 4.640 0.000 0.000 0.202 66 D C 0.219 176.571 176.300 0.087 0.000 0.974 66 D CA 0.388 54.435 54.000 0.078 0.000 0.841 66 D CB 0.064 40.913 40.800 0.083 0.000 0.953 66 D HN -0.109 nan 8.370 nan 0.000 0.478 67 V N 1.698 121.669 119.914 0.095 0.000 2.439 67 V HA 0.009 4.129 4.120 0.000 0.000 0.271 67 V C 1.149 177.311 176.094 0.113 0.000 1.040 67 V CA 0.413 62.776 62.300 0.105 0.000 1.002 67 V CB 0.980 32.860 31.823 0.095 0.000 1.000 67 V HN 0.045 nan 8.190 nan 0.000 0.477 68 E N 3.166 123.448 120.200 0.137 0.000 2.389 68 E HA 0.180 4.530 4.350 0.000 0.000 0.199 68 E C -0.272 176.467 176.600 0.232 0.000 0.978 68 E CA 0.261 56.760 56.400 0.166 0.000 0.912 68 E CB 1.162 30.949 29.700 0.146 0.000 0.907 68 E HN 0.538 nan 8.360 nan 0.000 0.494 69 V N 1.563 121.624 119.914 0.245 0.000 2.638 69 V HA 0.276 4.396 4.120 0.000 0.000 0.306 69 V C -0.618 175.628 176.094 0.254 0.000 1.052 69 V CA -0.907 61.579 62.300 0.311 0.000 0.885 69 V CB 2.265 34.334 31.823 0.409 0.000 0.999 69 V HN -0.182 nan 8.190 nan 0.000 0.424 70 V N 5.793 125.845 119.914 0.230 0.000 2.384 70 V HA 0.504 4.625 4.120 0.000 0.000 0.287 70 V C -0.482 175.706 176.094 0.157 0.000 1.020 70 V CA -0.413 61.981 62.300 0.157 0.000 0.850 70 V CB 1.546 33.431 31.823 0.103 0.000 0.987 70 V HN 0.673 nan 8.190 nan 0.000 0.436 71 I N 6.268 126.921 120.570 0.138 0.000 2.321 71 I HA 0.412 4.582 4.170 0.000 0.000 0.291 71 I C 0.002 176.174 176.117 0.092 0.000 0.998 71 I CA 0.015 61.404 61.300 0.149 0.000 1.227 71 I CB 1.285 39.356 38.000 0.119 0.000 1.368 71 I HN 0.402 nan 8.210 nan 0.000 0.466 72 I N 6.264 126.871 120.570 0.062 0.000 2.306 72 I HA 0.259 4.429 4.170 0.000 0.000 0.288 72 I C 0.152 176.257 176.117 -0.021 0.000 1.036 72 I CA -0.085 61.184 61.300 -0.052 0.000 1.221 72 I CB 0.649 38.521 38.000 -0.213 0.000 1.385 72 I HN 0.659 nan 8.210 nan 0.000 0.472 73 T N 1.717 116.297 114.554 0.043 0.000 3.380 73 T HA 0.548 4.898 4.350 0.000 0.000 0.289 73 T C 0.273 175.034 174.700 0.101 0.000 1.012 73 T CA -0.511 61.647 62.100 0.096 0.000 0.944 73 T CB 0.395 69.331 68.868 0.113 0.000 1.172 73 T HN 0.490 nan 8.240 nan 0.000 0.502 74 A N 1.182 124.070 122.820 0.114 0.000 2.242 74 A HA 0.772 5.092 4.320 0.000 0.000 0.304 74 A C 0.593 178.271 177.584 0.157 0.000 1.100 74 A CA -0.625 51.481 52.037 0.115 0.000 0.860 74 A CB 0.292 19.332 19.000 0.066 0.000 1.168 74 A HN 0.381 nan 8.150 nan 0.000 0.503 75 S N 0.331 116.059 115.700 0.046 0.000 2.561 75 S HA -0.069 4.402 4.470 0.000 0.000 0.294 75 S C 1.332 175.797 174.600 -0.225 0.000 1.294 75 S CA 0.429 58.599 58.200 -0.051 0.000 1.055 75 S CB -0.142 63.033 63.200 -0.043 0.000 0.819 75 S HN 0.748 nan 8.310 nan 0.000 0.503 76 N N 2.366 120.814 118.700 -0.420 0.000 2.073 76 N HA -0.251 4.489 4.740 0.000 0.000 0.199 76 N C 1.362 176.581 175.510 -0.486 0.000 1.023 76 N CA 1.727 54.326 53.050 -0.752 0.000 0.880 76 N CB -0.244 37.968 38.487 -0.460 0.000 1.052 76 N HN 0.615 nan 8.380 nan 0.000 0.449 77 E N 0.120 120.169 120.200 -0.252 0.000 2.333 77 E HA -0.151 4.199 4.350 0.000 0.000 0.200 77 E C 1.535 178.085 176.600 -0.084 0.000 1.010 77 E CA 1.110 57.425 56.400 -0.141 0.000 0.841 77 E CB -0.073 29.572 29.700 -0.091 0.000 0.757 77 E HN 0.471 nan 8.360 nan 0.000 0.508 78 A N -0.922 121.853 122.820 -0.074 0.000 2.169 78 A HA 0.045 4.366 4.320 0.000 0.000 0.210 78 A C 1.411 178.984 177.584 -0.019 0.000 1.168 78 A CA 0.185 52.199 52.037 -0.039 0.000 0.813 78 A CB -0.293 18.685 19.000 -0.037 0.000 0.861 78 A HN 0.286 nan 8.150 nan 0.000 0.481 79 H N -0.065 118.930 119.070 -0.125 0.000 2.251 79 H HA -0.202 4.354 4.556 0.000 0.000 0.294 79 H C 2.630 177.885 175.328 -0.121 0.000 1.078 79 H CA 1.169 57.141 56.048 -0.127 0.000 1.246 79 H CB 0.050 29.750 29.762 -0.102 0.000 1.358 79 H HN 0.545 nan 8.280 nan 0.000 0.488 80 A N 1.238 124.096 122.820 0.062 0.000 1.892 80 A HA -0.241 4.079 4.320 0.000 0.000 0.218 80 A C 1.965 179.545 177.584 -0.006 0.000 1.188 80 A CA 2.207 54.255 52.037 0.019 0.000 0.631 80 A CB -0.514 18.498 19.000 0.021 0.000 0.822 80 A HN 0.374 nan 8.150 nan 0.000 0.447 81 D N -0.499 119.893 120.400 -0.012 0.000 2.104 81 D HA -0.111 4.529 4.640 0.000 0.000 0.194 81 D C 2.024 178.279 176.300 -0.076 0.000 0.994 81 D CA 1.504 55.515 54.000 0.018 0.000 0.830 81 D CB -0.481 40.372 40.800 0.088 0.000 0.959 81 D HN 0.198 nan 8.370 nan 0.000 0.452 82 V N 0.837 120.562 119.914 -0.316 0.000 2.427 82 V HA -0.181 3.939 4.120 0.000 0.000 0.248 82 V C 2.354 178.333 176.094 -0.191 0.000 1.051 82 V CA 1.745 63.731 62.300 -0.523 0.000 1.048 82 V CB -0.611 30.799 31.823 -0.687 0.000 0.666 82 V HN 0.202 nan 8.190 nan 0.000 0.456 83 A N -0.449 122.300 122.820 -0.118 0.000 1.898 83 A HA -0.089 4.231 4.320 0.000 0.000 0.214 83 A C 2.363 179.940 177.584 -0.011 0.000 1.183 83 A CA 1.532 53.535 52.037 -0.056 0.000 0.622 83 A CB -0.549 18.419 19.000 -0.053 0.000 0.824 83 A HN 0.296 nan 8.150 nan 0.000 0.444 84 V N 0.137 120.053 119.914 0.002 0.000 2.287 84 V HA -0.308 3.812 4.120 0.000 0.000 0.248 84 V C 3.054 179.174 176.094 0.043 0.000 1.053 84 V CA 2.138 64.454 62.300 0.028 0.000 1.027 84 V CB -1.198 30.649 31.823 0.041 0.000 0.646 84 V HN 0.609 nan 8.190 nan 0.000 0.447 85 A N -0.304 122.553 122.820 0.061 0.000 1.898 85 A HA -0.061 4.260 4.320 0.000 0.000 0.216 85 A C 2.437 180.059 177.584 0.064 0.000 1.181 85 A CA 1.959 54.053 52.037 0.096 0.000 0.620 85 A CB -0.788 18.305 19.000 0.154 0.000 0.819 85 A HN 0.572 nan 8.150 nan 0.000 0.442 86 A N -0.023 122.821 122.820 0.040 0.000 1.865 86 A HA -0.113 4.207 4.320 0.000 0.000 0.217 86 A C 2.180 179.780 177.584 0.027 0.000 1.191 86 A CA 1.679 53.738 52.037 0.036 0.000 0.623 86 A CB -0.719 18.297 19.000 0.027 0.000 0.826 86 A HN 0.478 nan 8.150 nan 0.000 0.444 87 L N -0.582 120.651 121.223 0.016 0.000 2.093 87 L HA -0.196 4.144 4.340 0.000 0.000 0.208 87 L C 2.254 179.125 176.870 0.002 0.000 1.085 87 L CA 1.581 56.420 54.840 -0.001 0.000 0.755 87 L CB -0.693 41.368 42.059 0.003 0.000 0.904 87 L HN 0.488 nan 8.230 nan 0.000 0.435 88 N N -0.029 118.682 118.700 0.019 0.000 2.289 88 N HA -0.130 4.610 4.740 0.000 0.000 0.184 88 N C 1.422 176.946 175.510 0.023 0.000 1.016 88 N CA 0.836 53.899 53.050 0.022 0.000 0.872 88 N CB -0.071 38.438 38.487 0.037 0.000 0.973 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 A N 0.741 123.578 122.820 0.028 0.000 2.379 89 A HA 0.112 4.432 4.320 0.000 0.000 0.236 89 A C 0.678 178.275 177.584 0.021 0.000 1.272 89 A CA -0.204 51.851 52.037 0.029 0.000 0.886 89 A CB -0.100 18.923 19.000 0.039 0.000 0.962 89 A HN 0.353 nan 8.150 nan 0.000 0.504 90 N N -0.230 118.470 118.700 0.001 0.000 2.747 90 N HA -0.135 4.605 4.740 0.000 0.000 0.249 90 N C -0.785 174.716 175.510 -0.015 0.000 1.107 90 N CA 1.059 54.095 53.050 -0.023 0.000 0.707 90 N CB -1.120 37.364 38.487 -0.004 0.000 1.054 90 N HN 0.517 nan 8.380 nan 0.000 0.555 91 K N 0.716 121.121 120.400 0.008 0.000 2.138 91 K HA 0.249 4.569 4.320 0.000 0.000 0.263 91 K C 0.119 176.745 176.600 0.044 0.000 0.965 91 K CA -0.525 55.809 56.287 0.078 0.000 0.868 91 K CB 0.641 33.206 32.500 0.107 0.000 1.083 91 K HN 0.084 nan 8.250 nan 0.000 0.443 92 Y N 0.219 120.584 120.300 0.108 0.000 2.511 92 Y HA 0.086 4.636 4.550 0.000 0.000 0.347 92 Y C 0.707 176.722 175.900 0.191 0.000 1.257 92 Y CA 0.010 58.201 58.100 0.152 0.000 1.469 92 Y CB 0.612 39.158 38.460 0.144 0.000 1.353 92 Y HN 0.123 nan 8.280 nan 0.000 0.617 93 V N 3.215 123.358 119.914 0.382 0.000 2.623 93 V HA 0.252 4.373 4.120 0.000 0.000 0.304 93 V C -1.296 174.911 176.094 0.188 0.000 1.054 93 V CA -1.061 61.375 62.300 0.227 0.000 0.882 93 V CB 1.718 33.600 31.823 0.098 0.000 1.002 93 V HN 0.520 nan 8.190 nan 0.000 0.424 94 F N 4.964 124.846 119.950 -0.113 0.000 2.458 94 F HA 0.751 5.278 4.527 0.000 0.000 0.336 94 F C -0.259 175.418 175.800 -0.205 0.000 1.114 94 F CA -0.553 57.239 58.000 -0.348 0.000 0.987 94 F CB 1.340 39.944 39.000 -0.660 0.000 1.130 94 F HN 0.604 nan 8.300 nan 0.000 0.458 95 C N 7.164 126.201 119.300 -0.439 0.000 2.396 95 C HA 0.465 4.925 4.460 0.000 0.000 0.321 95 C C -0.291 174.450 174.990 -0.415 0.000 1.233 95 C CA -0.609 58.200 59.018 -0.348 0.000 1.440 95 C CB 0.523 28.035 27.740 -0.381 0.000 2.110 95 C HN 0.833 nan 8.230 nan 0.000 0.473 96 E N 2.862 122.950 120.200 -0.187 0.000 2.415 96 E HA 0.100 4.450 4.350 0.000 0.000 0.262 96 E C -0.045 176.434 176.600 -0.202 0.000 1.038 96 E CA 0.290 56.645 56.400 -0.075 0.000 0.921 96 E CB 0.810 30.577 29.700 0.112 0.000 0.950 96 E HN 0.745 nan 8.360 nan 0.000 0.438 97 K N 2.912 123.124 120.400 -0.314 0.000 2.319 97 K HA 0.201 4.522 4.320 0.000 0.000 0.265 97 K C -2.358 174.152 176.600 -0.150 0.000 1.000 97 K CA -1.004 54.970 56.287 -0.521 0.000 0.943 97 K CB -0.346 31.462 32.500 -1.152 0.000 0.950 97 K HN 0.094 nan 8.250 nan 0.000 0.485 98 P HA -0.025 nan 4.420 nan 0.000 0.274 98 P C 0.418 177.706 177.300 -0.020 0.000 1.246 98 P CA -0.673 62.350 63.100 -0.128 0.000 0.795 98 P CB 0.665 32.341 31.700 -0.040 0.000 1.006 99 L N 1.001 122.198 121.223 -0.044 0.000 1.971 99 L HA -0.007 4.333 4.340 0.000 0.000 0.215 99 L C 0.721 177.669 176.870 0.130 0.000 1.072 99 L CA 2.449 57.298 54.840 0.015 0.000 0.758 99 L CB -1.287 40.766 42.059 -0.010 0.000 0.889 99 L HN 0.650 nan 8.230 nan 0.000 0.433 100 A N -3.617 119.219 122.820 0.025 0.000 2.599 100 A HA 0.520 4.840 4.320 0.000 0.000 0.290 100 A C 0.640 178.159 177.584 -0.108 0.000 1.101 100 A CA -0.005 52.007 52.037 -0.042 0.000 0.674 100 A CB 0.435 19.421 19.000 -0.024 0.000 1.277 100 A HN -0.101 nan 8.150 nan 0.000 0.419 101 V N 0.481 120.291 119.914 -0.174 0.000 2.323 101 V HA -0.027 4.093 4.120 0.000 0.000 0.244 101 V C 1.638 177.630 176.094 -0.170 0.000 1.041 101 V CA 2.403 64.567 62.300 -0.226 0.000 1.025 101 V CB -0.731 30.884 31.823 -0.347 0.000 0.656 101 V HN 1.079 nan 8.190 nan 0.000 0.451 102 T N -1.972 112.500 114.554 -0.136 0.000 2.909 102 T HA 0.580 4.930 4.350 0.000 0.000 0.289 102 T C 1.144 175.773 174.700 -0.117 0.000 1.005 102 T CA -0.004 62.030 62.100 -0.111 0.000 1.084 102 T CB 1.792 70.613 68.868 -0.078 0.000 0.975 102 T HN 0.224 nan 8.240 nan 0.000 0.509 103 A N 2.426 125.146 122.820 -0.167 0.000 1.908 103 A HA 0.106 4.427 4.320 0.000 0.000 0.218 103 A C 2.644 180.244 177.584 0.027 0.000 1.181 103 A CA 1.956 53.854 52.037 -0.232 0.000 0.627 103 A CB -1.531 17.267 19.000 -0.337 0.000 0.818 103 A HN 1.316 nan 8.150 nan 0.000 0.445 104 A N -0.141 122.692 122.820 0.023 0.000 1.917 104 A HA -0.240 4.080 4.320 0.000 0.000 0.219 104 A C 1.834 179.450 177.584 0.054 0.000 1.182 104 A CA 2.051 54.121 52.037 0.055 0.000 0.633 104 A CB -0.593 18.421 19.000 0.024 0.000 0.819 104 A HN 0.487 nan 8.150 nan 0.000 0.448 105 D N -0.646 119.767 120.400 0.021 0.000 2.123 105 D HA -0.093 4.547 4.640 0.000 0.000 0.200 105 D C 2.081 178.408 176.300 0.047 0.000 0.976 105 D CA 1.255 55.268 54.000 0.021 0.000 0.831 105 D CB -0.603 40.192 40.800 -0.009 0.000 0.974 105 D HN 0.441 nan 8.370 nan 0.000 0.469 106 C N 0.515 119.850 119.300 0.058 0.000 2.398 106 C HA -0.171 4.289 4.460 0.000 0.000 0.276 106 C C 2.739 177.825 174.990 0.161 0.000 1.222 106 C CA 0.761 59.848 59.018 0.114 0.000 1.746 106 C CB -0.921 26.908 27.740 0.148 0.000 2.039 106 C HN 0.392 nan 8.230 nan 0.000 0.470 107 Q N 0.159 120.079 119.800 0.202 0.000 2.119 107 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 107 Q C 2.370 178.412 176.000 0.070 0.000 0.972 107 Q CA 1.401 57.280 55.803 0.127 0.000 0.847 107 Q CB -0.078 28.745 28.738 0.142 0.000 0.903 107 Q HN 0.591 nan 8.270 nan 0.000 0.433 108 R N -0.985 119.552 120.500 0.063 0.000 2.096 108 R HA -0.107 4.233 4.340 0.000 0.000 0.235 108 R C 2.182 178.504 176.300 0.038 0.000 1.127 108 R CA 1.406 57.531 56.100 0.042 0.000 0.968 108 R CB -0.258 30.064 30.300 0.037 0.000 0.861 108 R HN 0.142 nan 8.270 nan 0.000 0.440 109 V N 1.206 121.149 119.914 0.048 0.000 2.307 109 V HA -0.214 3.906 4.120 0.000 0.000 0.245 109 V C 2.236 178.368 176.094 0.064 0.000 1.045 109 V CA 1.625 63.954 62.300 0.048 0.000 1.024 109 V CB -0.379 31.473 31.823 0.048 0.000 0.651 109 V HN 0.249 nan 8.190 nan 0.000 0.449 110 I N 0.030 120.648 120.570 0.080 0.000 2.151 110 I HA -0.305 3.865 4.170 0.000 0.000 0.243 110 I C 2.609 178.741 176.117 0.025 0.000 1.080 110 I CA 1.868 63.239 61.300 0.118 0.000 1.339 110 I CB -0.375 37.687 38.000 0.102 0.000 1.039 110 I HN 0.403 nan 8.210 nan 0.000 0.409 111 E N 0.655 120.854 120.200 -0.001 0.000 2.085 111 E HA -0.254 4.096 4.350 0.000 0.000 0.194 111 E C 2.318 178.883 176.600 -0.059 0.000 0.994 111 E CA 1.380 57.754 56.400 -0.044 0.000 0.801 111 E CB -0.240 29.449 29.700 -0.018 0.000 0.743 111 E HN 0.550 nan 8.360 nan 0.000 0.453 112 A N 1.283 124.090 122.820 -0.021 0.000 1.902 112 A HA -0.271 4.049 4.320 0.000 0.000 0.217 112 A C 2.071 179.632 177.584 -0.038 0.000 1.181 112 A CA 1.730 53.756 52.037 -0.018 0.000 0.623 112 A CB -0.436 18.569 19.000 0.008 0.000 0.818 112 A HN 0.273 nan 8.150 nan 0.000 0.443 113 E N -0.494 119.686 120.200 -0.033 0.000 2.046 113 E HA -0.221 4.129 4.350 0.000 0.000 0.190 113 E C 2.200 178.686 176.600 -0.190 0.000 0.982 113 E CA 1.173 57.560 56.400 -0.023 0.000 0.800 113 E CB -0.159 29.611 29.700 0.117 0.000 0.756 113 E HN 0.752 nan 8.360 nan 0.000 0.449 114 Q N 0.557 120.056 119.800 -0.501 0.000 2.084 114 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 114 Q C 2.208 178.040 176.000 -0.281 0.000 0.978 114 Q CA 1.570 56.908 55.803 -0.774 0.000 0.844 114 Q CB -0.159 28.106 28.738 -0.789 0.000 0.898 114 Q HN 0.125 nan 8.270 nan 0.000 0.426 115 K N 0.794 121.093 120.400 -0.168 0.000 2.074 115 K HA -0.249 4.071 4.320 0.000 0.000 0.209 115 K C 1.873 178.446 176.600 -0.046 0.000 1.048 115 K CA 1.407 57.645 56.287 -0.082 0.000 0.926 115 K CB -0.080 32.387 32.500 -0.054 0.000 0.713 115 K HN 0.170 nan 8.250 nan 0.000 0.444 116 N N -0.815 117.863 118.700 -0.037 0.000 2.039 116 N HA -0.143 4.597 4.740 0.000 0.000 0.193 116 N C 1.374 176.902 175.510 0.029 0.000 1.044 116 N CA 2.303 55.349 53.050 -0.007 0.000 0.847 116 N CB 0.162 38.641 38.487 -0.014 0.000 1.030 116 N HN 0.508 nan 8.380 nan 0.000 0.422 117 G N -0.052 108.812 108.800 0.106 0.000 2.551 117 G HA2 -0.132 3.828 3.960 0.000 0.000 0.186 117 G HA3 -0.132 3.828 3.960 0.000 0.000 0.186 117 G C -0.367 174.675 174.900 0.236 0.000 1.002 117 G CA 0.225 45.431 45.100 0.176 0.000 0.723 117 G HN 0.569 nan 8.290 nan 0.000 0.481 118 K N 0.121 120.625 120.400 0.174 0.000 2.443 118 K HA 0.837 5.157 4.320 0.000 0.000 0.251 118 K C -0.108 176.504 176.600 0.021 0.000 0.972 118 K CA -1.156 55.125 56.287 -0.011 0.000 0.833 118 K CB 2.281 34.770 32.500 -0.019 0.000 1.317 118 K HN 0.125 nan 8.250 nan 0.000 0.441 122 Q N 3.463 123.297 119.800 0.056 0.000 2.365 122 Q HA 0.748 5.088 4.340 0.000 0.000 0.269 122 Q C -1.628 174.009 176.000 -0.605 0.000 1.061 122 Q CA -0.784 54.923 55.803 -0.159 0.000 0.816 122 Q CB 2.082 30.791 28.738 -0.048 0.000 1.325 122 Q HN 0.660 nan 8.270 nan 0.000 0.446 123 I N 2.318 122.607 120.570 -0.468 0.000 2.437 123 I HA 0.299 4.469 4.170 0.000 0.000 0.298 123 I C 1.080 176.778 176.117 -0.698 0.000 0.984 123 I CA -0.498 60.457 61.300 -0.576 0.000 1.214 123 I CB 1.267 39.103 38.000 -0.273 0.000 1.365 123 I HN 0.933 nan 8.210 nan 0.000 0.469 124 G N 5.150 113.491 108.800 -0.765 0.000 3.452 124 G HA2 0.141 4.101 3.960 0.000 0.000 0.258 124 G HA3 0.141 4.101 3.960 0.000 0.000 0.258 124 G C 0.218 175.001 174.900 -0.194 0.000 1.305 124 G CA -0.089 44.783 45.100 -0.380 0.000 1.514 124 G HN 0.260 nan 8.290 nan 0.000 0.593 128 R N 0.142 120.273 120.500 -0.614 0.000 2.237 128 R HA -0.011 4.329 4.340 0.000 0.000 0.219 128 R C 0.784 176.630 176.300 -0.757 0.000 1.080 128 R CA 1.304 56.727 56.100 -1.128 0.000 0.995 128 R CB 0.017 29.369 30.300 -1.581 0.000 0.875 128 R HN 0.223 nan 8.270 nan 0.000 0.462 129 Y N 0.051 120.215 120.300 -0.228 0.000 2.462 129 Y HA 0.059 4.609 4.550 0.000 0.000 0.261 129 Y C 0.395 176.322 175.900 0.045 0.000 1.146 129 Y CA -0.667 57.399 58.100 -0.057 0.000 1.283 129 Y CB 0.142 38.574 38.460 -0.046 0.000 1.090 129 Y HN 0.011 nan 8.280 nan 0.000 0.526 130 D N 0.759 121.274 120.400 0.191 0.000 2.458 130 D HA -0.024 4.616 4.640 0.000 0.000 0.243 130 D C 0.910 177.370 176.300 0.266 0.000 1.146 130 D CA 0.270 54.446 54.000 0.293 0.000 0.877 130 D CB 0.928 42.021 40.800 0.488 0.000 1.176 130 D HN 0.090 nan 8.370 nan 0.000 0.461 131 K N 2.480 123.004 120.400 0.207 0.000 2.147 131 K HA -0.083 4.237 4.320 0.000 0.000 0.205 131 K C 1.992 178.674 176.600 0.137 0.000 1.049 131 K CA 1.079 57.461 56.287 0.158 0.000 0.936 131 K CB -0.039 32.530 32.500 0.115 0.000 0.722 131 K HN 0.632 nan 8.250 nan 0.000 0.446 132 G N 0.371 109.241 108.800 0.117 0.000 2.404 132 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 132 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 132 G C 1.159 176.074 174.900 0.025 0.000 1.174 132 G CA 0.609 45.726 45.100 0.028 0.000 0.780 132 G HN 0.183 nan 8.290 nan 0.000 0.537 133 Y N 0.647 121.048 120.300 0.168 0.000 2.165 133 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 133 Y C 3.089 179.150 175.900 0.269 0.000 1.155 133 Y CA 1.051 59.285 58.100 0.223 0.000 1.164 133 Y CB -0.588 38.013 38.460 0.234 0.000 0.978 133 Y HN 0.046 nan 8.280 nan 0.000 0.513 134 V N -0.106 120.041 119.914 0.389 0.000 2.407 134 V HA -0.321 3.799 4.120 0.000 0.000 0.248 134 V C 2.335 178.527 176.094 0.163 0.000 1.055 134 V CA 2.177 64.663 62.300 0.310 0.000 1.049 134 V CB -0.605 31.353 31.823 0.225 0.000 0.662 134 V HN 0.444 nan 8.190 nan 0.000 0.455 135 Q N -0.505 119.367 119.800 0.119 0.000 2.079 135 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 135 Q C 2.278 178.296 176.000 0.030 0.000 0.974 135 Q CA 1.817 57.654 55.803 0.058 0.000 0.840 135 Q CB -0.149 28.612 28.738 0.039 0.000 0.898 135 Q HN 0.563 nan 8.270 nan 0.000 0.430 136 L N 1.359 122.603 121.223 0.034 0.000 2.046 136 L HA -0.188 4.152 4.340 0.000 0.000 0.208 136 L C 2.274 179.131 176.870 -0.021 0.000 1.077 136 L CA 2.134 56.980 54.840 0.009 0.000 0.747 136 L CB -0.531 41.534 42.059 0.010 0.000 0.896 136 L HN 0.092 nan 8.230 nan 0.000 0.432 137 K N 0.079 120.458 120.400 -0.035 0.000 2.032 137 K HA -0.192 4.128 4.320 0.000 0.000 0.209 137 K C 1.843 178.352 176.600 -0.153 0.000 1.048 137 K CA 2.307 58.465 56.287 -0.215 0.000 0.927 137 K CB -0.437 31.804 32.500 -0.431 0.000 0.712 137 K HN 0.589 nan 8.250 nan 0.000 0.441 138 N N -0.180 118.478 118.700 -0.070 0.000 2.166 138 N HA -0.106 4.634 4.740 0.000 0.000 0.186 138 N C 1.752 177.234 175.510 -0.046 0.000 1.019 138 N CA 1.362 54.384 53.050 -0.048 0.000 0.856 138 N CB -0.139 38.343 38.487 -0.009 0.000 0.993 138 N HN 0.150 nan 8.380 nan 0.000 0.426 139 I N 1.036 121.584 120.570 -0.038 0.000 2.142 139 I HA -0.252 3.918 4.170 0.000 0.000 0.240 139 I C 2.053 178.143 176.117 -0.046 0.000 1.078 139 I CA 1.047 62.327 61.300 -0.033 0.000 1.343 139 I CB -0.222 37.764 38.000 -0.023 0.000 1.046 139 I HN 0.114 nan 8.210 nan 0.000 0.405 140 I N 0.820 121.353 120.570 -0.063 0.000 2.118 140 I HA -0.368 3.802 4.170 0.000 0.000 0.241 140 I C 1.991 178.059 176.117 -0.081 0.000 1.070 140 I CA 1.647 62.902 61.300 -0.076 0.000 1.327 140 I CB -0.508 37.428 38.000 -0.107 0.000 1.034 140 I HN 0.265 nan 8.210 nan 0.000 0.405 141 D N 0.099 120.438 120.400 -0.101 0.000 2.264 141 D HA -0.115 4.525 4.640 0.000 0.000 0.208 141 D C 2.304 178.567 176.300 -0.062 0.000 0.966 141 D CA 1.498 55.442 54.000 -0.094 0.000 0.864 141 D CB -0.166 40.566 40.800 -0.114 0.000 0.933 141 D HN 0.390 nan 8.370 nan 0.000 0.499 142 S N -0.708 114.963 115.700 -0.049 0.000 2.489 142 S HA 0.118 4.588 4.470 0.000 0.000 0.228 142 S C 1.850 176.431 174.600 -0.030 0.000 0.995 142 S CA 0.963 59.142 58.200 -0.034 0.000 0.934 142 S CB 0.064 63.248 63.200 -0.026 0.000 0.771 142 S HN 0.295 nan 8.310 nan 0.000 0.522 143 G N 1.082 109.861 108.800 -0.034 0.000 2.159 143 G HA2 -0.334 3.626 3.960 0.000 0.000 0.256 143 G HA3 -0.334 3.626 3.960 0.000 0.000 0.256 143 G C 0.504 175.391 174.900 -0.022 0.000 0.977 143 G CA 0.537 45.620 45.100 -0.028 0.000 0.652 143 G HN 0.560 nan 8.290 nan 0.000 0.531 144 E N 0.093 120.280 120.200 -0.021 0.000 2.130 144 E HA -0.136 4.214 4.350 0.000 0.000 0.196 144 E C 2.416 179.007 176.600 -0.014 0.000 0.998 144 E CA 1.574 57.964 56.400 -0.016 0.000 0.806 144 E CB -0.164 29.527 29.700 -0.015 0.000 0.738 144 E HN 0.990 nan 8.360 nan 0.000 0.459 145 I N -3.683 116.877 120.570 -0.016 0.000 3.976 145 I HA 0.404 4.574 4.170 0.000 0.000 0.337 145 I C 0.822 176.931 176.117 -0.013 0.000 1.359 145 I CA 0.051 61.343 61.300 -0.012 0.000 1.098 145 I CB 0.470 38.464 38.000 -0.011 0.000 1.027 145 I HN 0.113 nan 8.210 nan 0.000 0.394 146 G N 2.407 111.197 108.800 -0.016 0.000 2.698 146 G HA2 -0.347 3.613 3.960 0.000 0.000 0.233 146 G HA3 -0.347 3.613 3.960 0.000 0.000 0.233 146 G C -0.333 174.557 174.900 -0.018 0.000 1.352 146 G CA 0.157 45.248 45.100 -0.015 0.000 0.879 146 G HN 0.769 nan 8.290 nan 0.000 0.567 147 Q N 0.925 120.716 119.800 -0.016 0.000 2.247 147 Q HA 0.438 4.778 4.340 0.000 0.000 0.288 147 Q C -2.071 173.922 176.000 -0.012 0.000 1.079 147 Q CA -0.311 55.483 55.803 -0.016 0.000 0.932 147 Q CB 0.413 29.143 28.738 -0.013 0.000 1.133 147 Q HN 0.435 nan 8.270 nan 0.000 0.377 148 P HA 0.058 nan 4.420 nan 0.000 0.268 148 P C -0.932 176.370 177.300 0.004 0.000 1.205 148 P CA 0.296 63.392 63.100 -0.006 0.000 0.771 148 P CB 0.624 32.318 31.700 -0.012 0.000 0.858 152 H N 2.079 121.179 119.070 0.050 0.000 2.505 152 H HA 0.747 5.303 4.556 0.000 0.000 0.338 152 H C -0.219 175.148 175.328 0.065 0.000 1.057 152 H CA 0.270 56.345 56.048 0.045 0.000 1.202 152 H CB 2.157 31.934 29.762 0.026 0.000 1.466 152 H HN 0.948 nan 8.280 nan 0.000 0.499 153 G N 3.871 112.425 108.800 -0.411 0.000 2.481 153 G HA2 0.523 4.483 3.960 0.000 0.000 0.315 153 G HA3 0.523 4.483 3.960 0.000 0.000 0.315 153 G C -1.013 173.710 174.900 -0.294 0.000 1.231 153 G CA -0.785 44.197 45.100 -0.197 0.000 0.968 153 G HN 0.582 nan 8.290 nan 0.000 0.482 154 R N -0.172 120.268 120.500 -0.100 0.000 2.628 154 R HA 0.362 4.702 4.340 0.000 0.000 0.288 154 R C -1.468 174.888 176.300 0.094 0.000 0.980 154 R CA -0.842 55.208 56.100 -0.084 0.000 0.891 154 R CB 2.477 32.496 30.300 -0.468 0.000 1.188 154 R HN 0.752 nan 8.270 nan 0.000 0.450 155 H N 2.957 122.118 119.070 0.151 0.000 2.887 155 H HA 0.317 4.873 4.556 0.000 0.000 0.300 155 H C -1.258 174.270 175.328 0.333 0.000 1.038 155 H CA -0.631 55.509 56.048 0.152 0.000 1.352 155 H CB 0.555 30.411 29.762 0.157 0.000 1.473 155 H HN 0.405 nan 8.280 nan 0.000 0.503 156 Y N 2.631 122.966 120.300 0.058 0.000 2.409 156 Y HA 0.281 4.831 4.550 0.000 0.000 0.339 156 Y C 0.019 175.826 175.900 -0.155 0.000 1.033 156 Y CA -1.361 56.697 58.100 -0.070 0.000 1.094 156 Y CB 1.807 40.159 38.460 -0.180 0.000 1.210 156 Y HN 0.688 nan 8.280 nan 0.000 0.456 157 N N -0.012 118.706 118.700 0.030 0.000 2.277 157 N HA 0.583 5.324 4.740 0.000 0.000 0.286 157 N C 0.133 175.574 175.510 -0.115 0.000 1.140 157 N CA -0.077 53.053 53.050 0.134 0.000 0.799 157 N CB 1.800 40.404 38.487 0.194 0.000 1.596 157 N HN 0.591 nan 8.380 nan 0.000 0.473 158 A N 1.759 124.548 122.820 -0.053 0.000 1.858 158 A HA 0.109 4.429 4.320 0.000 0.000 0.216 158 A C 0.604 178.087 177.584 -0.169 0.000 1.190 158 A CA 1.985 53.939 52.037 -0.139 0.000 0.617 158 A CB -0.814 18.164 19.000 -0.036 0.000 0.827 158 A HN 0.978 nan 8.150 nan 0.000 0.443 159 S N -3.245 112.385 115.700 -0.118 0.000 2.587 159 S HA 0.563 5.033 4.470 0.000 0.000 0.269 159 S C -0.657 173.851 174.600 -0.154 0.000 1.154 159 S CA -0.021 58.097 58.200 -0.136 0.000 0.824 159 S CB 1.218 64.367 63.200 -0.086 0.000 1.118 159 S HN 1.032 nan 8.310 nan 0.000 0.462 160 T N -1.244 113.203 114.554 -0.178 0.000 2.908 160 T HA 0.777 5.127 4.350 0.000 0.000 0.290 160 T C 0.347 175.001 174.700 -0.076 0.000 1.034 160 T CA -0.451 61.513 62.100 -0.226 0.000 1.010 160 T CB 0.922 69.484 68.868 -0.511 0.000 1.068 160 T HN 1.812 nan 8.240 nan 0.000 0.481 161 V N -0.346 119.559 119.914 -0.015 0.000 3.003 161 V HA 0.387 4.507 4.120 0.000 0.000 0.305 161 V C -1.699 174.437 176.094 0.070 0.000 1.078 161 V CA -1.687 60.635 62.300 0.036 0.000 1.083 161 V CB 0.143 32.000 31.823 0.056 0.000 1.039 161 V HN 0.653 nan 8.190 nan 0.000 0.481 162 P HA -0.140 nan 4.420 nan 0.000 0.217 162 P C 1.503 178.853 177.300 0.083 0.000 1.148 162 P CA 1.640 64.778 63.100 0.064 0.000 0.828 162 P CB 0.148 31.873 31.700 0.041 0.000 0.783 163 E N -1.881 118.370 120.200 0.086 0.000 2.409 163 E HA -0.160 4.190 4.350 0.000 0.000 0.198 163 E C 0.065 176.728 176.600 0.105 0.000 1.024 163 E CA -0.035 56.410 56.400 0.075 0.000 0.861 163 E CB -0.204 29.535 29.700 0.065 0.000 0.788 163 E HN 0.231 nan 8.360 nan 0.000 0.521 164 Y N 2.038 122.343 120.300 0.008 0.000 2.486 164 Y HA 0.121 4.671 4.550 0.000 0.000 0.348 164 Y C -0.511 175.395 175.900 0.011 0.000 1.000 164 Y CA -0.537 57.567 58.100 0.007 0.000 1.253 164 Y CB 0.232 38.691 38.460 -0.001 0.000 1.140 164 Y HN -0.303 nan 8.280 nan 0.000 0.526 165 K N 3.495 123.809 120.400 -0.143 0.000 2.139 165 K HA 0.282 4.602 4.320 0.000 0.000 0.243 165 K C 1.244 177.781 176.600 -0.105 0.000 0.983 165 K CA -0.458 55.793 56.287 -0.060 0.000 0.890 165 K CB 1.242 33.712 32.500 -0.049 0.000 1.090 165 K HN 0.694 nan 8.250 nan 0.000 0.445 166 T N 2.381 116.931 114.554 -0.006 0.000 2.668 166 T HA -0.158 4.192 4.350 0.000 0.000 0.265 166 T C -1.132 173.557 174.700 -0.019 0.000 1.041 166 T CA 2.017 64.134 62.100 0.028 0.000 1.160 166 T CB -0.867 68.017 68.868 0.027 0.000 0.857 166 T HN 0.474 nan 8.240 nan 0.000 0.455 167 P HA -0.010 nan 4.420 nan 0.000 0.222 167 P C 1.342 178.545 177.300 -0.162 0.000 1.147 167 P CA 0.950 63.989 63.100 -0.103 0.000 0.790 167 P CB -0.096 31.625 31.700 0.036 0.000 0.780 168 Q N -0.005 119.643 119.800 -0.254 0.000 2.170 168 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 168 Q C 2.272 178.105 176.000 -0.279 0.000 0.976 168 Q CA 1.655 57.197 55.803 -0.435 0.000 0.858 168 Q CB -1.569 26.434 28.738 -1.225 0.000 0.907 168 Q HN 0.190 nan 8.270 nan 0.000 0.433 169 A N 0.161 122.905 122.820 -0.127 0.000 2.032 169 A HA -0.200 4.120 4.320 0.000 0.000 0.221 169 A C 1.635 179.192 177.584 -0.046 0.000 1.165 169 A CA 1.442 53.518 52.037 0.064 0.000 0.645 169 A CB -0.392 18.664 19.000 0.094 0.000 0.807 169 A HN 0.293 nan 8.150 nan 0.000 0.453 170 I N -2.646 117.828 120.570 -0.160 0.000 2.522 170 I HA -0.012 4.158 4.170 0.000 0.000 0.240 170 I C 2.272 178.286 176.117 -0.170 0.000 1.078 170 I CA 0.699 61.857 61.300 -0.236 0.000 1.422 170 I CB -1.885 35.841 38.000 -0.457 0.000 1.188 170 I HN 0.311 nan 8.210 nan 0.000 0.442 171 Y N 1.984 122.225 120.300 -0.099 0.000 2.128 171 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 171 Y C 2.681 178.536 175.900 -0.075 0.000 1.154 171 Y CA 2.006 60.047 58.100 -0.099 0.000 1.149 171 Y CB -0.680 37.704 38.460 -0.126 0.000 0.976 171 Y HN 0.434 nan 8.280 nan 0.000 0.505 172 E N -1.592 118.658 120.200 0.083 0.000 2.251 172 E HA -0.007 4.343 4.350 0.000 0.000 0.194 172 E C 1.560 178.233 176.600 0.123 0.000 0.964 172 E CA 1.529 57.976 56.400 0.079 0.000 0.868 172 E CB -0.486 29.253 29.700 0.064 0.000 0.828 172 E HN 0.210 nan 8.360 nan 0.000 0.481 173 T N 0.483 115.093 114.554 0.094 0.000 3.031 173 T HA 0.104 4.454 4.350 0.000 0.000 0.236 173 T C 1.408 176.182 174.700 0.124 0.000 1.005 173 T CA 0.578 62.698 62.100 0.034 0.000 1.230 173 T CB -0.536 68.238 68.868 -0.156 0.000 0.913 173 T HN 0.081 nan 8.240 nan 0.000 0.419 174 L N 1.575 122.822 121.223 0.040 0.000 2.187 174 L HA 0.013 4.353 4.340 0.000 0.000 0.213 174 L C 2.089 178.999 176.870 0.068 0.000 1.100 174 L CA 1.023 55.908 54.840 0.075 0.000 0.765 174 L CB -0.785 41.255 42.059 -0.032 0.000 0.904 174 L HN 0.196 nan 8.230 nan 0.000 0.437 175 I N -0.765 119.826 120.570 0.034 0.000 2.236 175 I HA -0.376 3.794 4.170 0.000 0.000 0.249 175 I C 2.468 178.553 176.117 -0.052 0.000 1.102 175 I CA 1.677 62.971 61.300 -0.010 0.000 1.365 175 I CB -0.510 37.513 38.000 0.040 0.000 1.051 175 I HN 0.423 nan 8.210 nan 0.000 0.420 176 H N 0.085 119.257 119.070 0.170 0.000 2.319 176 H HA -0.161 4.395 4.556 0.000 0.000 0.299 176 H C 2.175 177.480 175.328 -0.039 0.000 1.092 176 H CA 1.945 58.051 56.048 0.097 0.000 1.302 176 H CB -0.256 29.611 29.762 0.176 0.000 1.373 176 H HN 0.395 nan 8.280 nan 0.000 0.497 177 E N 0.547 120.846 120.200 0.165 0.000 2.110 177 E HA -0.077 4.273 4.350 0.000 0.000 0.193 177 E C 2.440 179.066 176.600 0.043 0.000 0.988 177 E CA 0.375 56.831 56.400 0.094 0.000 0.804 177 E CB -0.256 29.517 29.700 0.121 0.000 0.745 177 E HN 0.380 nan 8.360 nan 0.000 0.458 178 I N 0.777 121.329 120.570 -0.030 0.000 2.151 178 I HA -0.337 3.833 4.170 0.000 0.000 0.243 178 I C 2.083 178.222 176.117 0.037 0.000 1.080 178 I CA 1.781 63.054 61.300 -0.045 0.000 1.339 178 I CB -0.140 37.773 38.000 -0.146 0.000 1.039 178 I HN 0.154 nan 8.210 nan 0.000 0.409 179 D N -0.385 119.874 120.400 -0.234 0.000 2.137 179 D HA -0.063 4.577 4.640 0.000 0.000 0.202 179 D C 1.221 177.484 176.300 -0.062 0.000 0.970 179 D CA 0.469 54.267 54.000 -0.337 0.000 0.837 179 D CB 0.235 40.330 40.800 -1.176 0.000 0.981 179 D HN 0.000 nan 8.370 nan 0.000 0.475 183 W N 1.472 122.536 121.300 -0.393 0.000 2.494 183 W HA 0.167 4.827 4.660 0.000 0.000 0.286 183 W C 1.031 177.414 176.519 -0.227 0.000 1.218 183 W CA 1.100 58.189 57.345 -0.427 0.000 1.313 183 W CB -0.206 29.085 29.460 -0.282 0.000 1.105 183 W HN 0.230 nan 8.180 nan 0.000 0.561 184 L N 0.863 121.942 121.223 -0.240 0.000 2.042 184 L HA -0.148 4.192 4.340 0.000 0.000 0.210 184 L C 2.163 178.846 176.870 -0.311 0.000 1.076 184 L CA 1.833 56.453 54.840 -0.367 0.000 0.749 184 L CB -1.343 40.680 42.059 -0.059 0.000 0.893 184 L HN 0.141 nan 8.230 nan 0.000 0.432 185 L N -1.663 119.439 121.223 -0.201 0.000 2.616 185 L HA 0.109 4.449 4.340 0.000 0.000 0.229 185 L C 0.654 177.426 176.870 -0.163 0.000 1.110 185 L CA 0.006 54.758 54.840 -0.146 0.000 0.884 185 L CB -0.072 41.941 42.059 -0.077 0.000 1.115 185 L HN 0.333 nan 8.230 nan 0.000 0.481 186 N N 1.822 120.384 118.700 -0.230 0.000 2.740 186 N HA -0.220 4.520 4.740 0.000 0.000 0.248 186 N C -0.369 175.087 175.510 -0.089 0.000 1.062 186 N CA 0.769 53.705 53.050 -0.190 0.000 0.704 186 N CB -0.648 37.745 38.487 -0.157 0.000 0.968 186 N HN 0.523 nan 8.380 nan 0.000 0.547 187 E N -0.815 119.345 120.200 -0.066 0.000 2.393 187 E HA 0.347 4.698 4.350 0.000 0.000 0.273 187 E C -1.028 175.551 176.600 -0.034 0.000 0.918 187 E CA -0.880 55.501 56.400 -0.031 0.000 0.773 187 E CB 1.112 30.767 29.700 -0.075 0.000 1.275 187 E HN 0.143 nan 8.360 nan 0.000 0.451 188 D N 0.078 120.428 120.400 -0.084 0.000 2.437 188 D HA 0.277 4.917 4.640 0.000 0.000 0.259 188 D C -0.821 175.275 176.300 -0.340 0.000 1.118 188 D CA -0.076 53.776 54.000 -0.246 0.000 1.017 188 D CB 0.516 41.280 40.800 -0.060 0.000 1.120 188 D HN 0.226 nan 8.370 nan 0.000 0.541 189 Y N 0.147 120.450 120.300 0.005 0.000 2.323 189 Y HA 0.188 4.738 4.550 0.000 0.000 0.331 189 Y C 1.582 177.482 175.900 -0.001 0.000 1.092 189 Y CA -0.485 57.613 58.100 -0.003 0.000 1.150 189 Y CB 1.433 39.875 38.460 -0.030 0.000 1.200 189 Y HN 0.278 nan 8.280 nan 0.000 0.472 190 K N -0.444 120.042 120.400 0.144 0.000 2.244 190 K HA 0.175 4.495 4.320 0.000 0.000 0.200 190 K C 0.081 176.724 176.600 0.071 0.000 1.052 190 K CA 0.816 57.154 56.287 0.086 0.000 0.980 190 K CB 0.355 32.891 32.500 0.060 0.000 0.838 190 K HN 0.640 nan 8.250 nan 0.000 0.481 191 T N -0.785 113.815 114.554 0.076 0.000 2.883 191 T HA 0.581 4.932 4.350 0.000 0.000 0.296 191 T C -0.678 174.023 174.700 0.001 0.000 1.117 191 T CA -0.598 61.520 62.100 0.029 0.000 1.006 191 T CB 1.990 70.869 68.868 0.017 0.000 1.191 191 T HN 0.203 nan 8.240 nan 0.000 0.508 192 V N -1.098 118.787 119.914 -0.049 0.000 2.888 192 V HA 0.994 5.114 4.120 0.000 0.000 0.309 192 V C -1.210 174.821 176.094 -0.104 0.000 1.114 192 V CA -1.084 61.157 62.300 -0.098 0.000 0.940 192 V CB 1.638 33.368 31.823 -0.156 0.000 1.021 192 V HN 1.298 nan 8.190 nan 0.000 0.426 193 K N 2.691 123.023 120.400 -0.114 0.000 2.513 193 K HA 0.746 5.066 4.320 0.000 0.000 0.251 193 K C -1.949 174.536 176.600 -0.192 0.000 0.939 193 K CA -0.482 55.705 56.287 -0.167 0.000 0.793 193 K CB 2.372 34.770 32.500 -0.171 0.000 1.241 193 K HN 0.762 nan 8.250 nan 0.000 0.431 194 V N 5.640 125.379 119.914 -0.292 0.000 2.350 194 V HA 0.383 4.503 4.120 0.000 0.000 0.276 194 V C -0.800 175.001 176.094 -0.488 0.000 1.028 194 V CA -0.595 61.483 62.300 -0.370 0.000 0.860 194 V CB 0.305 31.834 31.823 -0.490 0.000 0.990 194 V HN 0.671 nan 8.190 nan 0.000 0.453 195 Y N 4.012 124.106 120.300 -0.343 0.000 2.299 195 Y HA 0.483 5.033 4.550 0.000 0.000 0.326 195 Y C -0.019 175.620 175.900 -0.435 0.000 1.164 195 Y CA -0.272 57.659 58.100 -0.281 0.000 1.234 195 Y CB 1.086 39.463 38.460 -0.140 0.000 1.219 195 Y HN 0.521 nan 8.280 nan 0.000 0.497 196 F N 3.982 123.996 119.950 0.107 0.000 2.293 196 F HA 0.423 4.950 4.527 0.000 0.000 0.370 196 F C -1.942 173.874 175.800 0.028 0.000 1.090 196 F CA -2.511 55.508 58.000 0.032 0.000 1.133 196 F CB 0.147 39.146 39.000 -0.001 0.000 1.360 196 F HN 0.327 nan 8.300 nan 0.000 0.489 197 P HA 0.095 nan 4.420 nan 0.000 0.273 197 P C -0.076 177.243 177.300 0.032 0.000 1.250 197 P CA -0.735 62.386 63.100 0.036 0.000 0.793 197 P CB 0.531 32.195 31.700 -0.059 0.000 1.011 198 R N 1.337 121.840 120.500 0.005 0.000 2.669 198 R HA -0.196 4.144 4.340 0.000 0.000 0.283 198 R C 0.255 176.539 176.300 -0.027 0.000 0.851 198 R CA 0.362 56.457 56.100 -0.007 0.000 1.126 198 R CB -0.086 30.203 30.300 -0.017 0.000 0.883 198 R HN 0.361 nan 8.270 nan 0.000 0.418 199 Q N 2.921 122.717 119.800 -0.006 0.000 2.330 199 Q HA -0.021 4.319 4.340 0.000 0.000 0.279 199 Q C -0.615 175.387 176.000 0.004 0.000 1.024 199 Q CA 0.510 56.311 55.803 -0.003 0.000 0.900 199 Q CB 1.105 29.842 28.738 -0.002 0.000 1.221 199 Q HN 0.550 nan 8.270 nan 0.000 0.396 200 S N 2.417 118.133 115.700 0.025 0.000 2.516 200 S HA 0.081 4.551 4.470 0.000 0.000 0.282 200 S C 0.867 175.510 174.600 0.072 0.000 1.286 200 S CA 0.147 58.399 58.200 0.086 0.000 1.066 200 S CB 0.165 63.504 63.200 0.232 0.000 0.884 200 S HN 0.778 nan 8.310 nan 0.000 0.491 201 S N 5.286 121.022 115.700 0.060 0.000 2.555 201 S HA 0.028 4.498 4.470 0.000 0.000 0.230 201 S C 1.406 176.034 174.600 0.046 0.000 0.978 201 S CA 0.279 58.505 58.200 0.044 0.000 0.934 201 S CB -0.531 62.690 63.200 0.035 0.000 0.766 201 S HN 0.783 nan 8.310 nan 0.000 0.533 202 L N 1.043 122.304 121.223 0.062 0.000 2.554 202 L HA 0.255 4.595 4.340 0.000 0.000 0.226 202 L C -0.083 176.813 176.870 0.044 0.000 1.137 202 L CA -0.023 54.846 54.840 0.049 0.000 0.863 202 L CB -0.322 41.765 42.059 0.047 0.000 0.985 202 L HN 0.210 nan 8.230 nan 0.000 0.451 203 V N -0.278 119.671 119.914 0.058 0.000 2.495 203 V HA 0.256 4.376 4.120 0.000 0.000 0.298 203 V C 0.781 176.899 176.094 0.041 0.000 1.031 203 V CA -0.040 62.293 62.300 0.055 0.000 0.871 203 V CB 1.514 33.392 31.823 0.091 0.000 0.988 203 V HN 0.275 nan 8.190 nan 0.000 0.432 204 T N -1.916 112.658 114.554 0.032 0.000 3.058 204 T HA -0.014 4.337 4.350 0.000 0.000 0.278 204 T C 1.147 175.861 174.700 0.024 0.000 0.974 204 T CA 0.626 62.739 62.100 0.022 0.000 0.893 204 T CB 0.229 69.107 68.868 0.016 0.000 1.138 204 T HN 0.684 nan 8.240 nan 0.000 0.529 205 T N 1.119 115.695 114.554 0.037 0.000 3.060 205 T HA 0.566 4.916 4.350 0.000 0.000 0.249 205 T C 0.365 175.099 174.700 0.058 0.000 1.079 205 T CA -0.046 62.081 62.100 0.045 0.000 1.013 205 T CB -0.475 68.426 68.868 0.056 0.000 0.975 205 T HN 0.754 nan 8.240 nan 0.000 0.518 206 L N -2.651 118.608 121.223 0.061 0.000 2.940 206 L HA 0.621 4.961 4.340 0.000 0.000 0.270 206 L C -1.620 175.280 176.870 0.050 0.000 1.030 206 L CA -1.634 53.247 54.840 0.067 0.000 0.928 206 L CB 1.587 43.733 42.059 0.145 0.000 1.506 206 L HN -0.348 nan 8.230 nan 0.000 0.405 207 R N 1.204 121.722 120.500 0.031 0.000 2.267 207 R HA 0.512 4.852 4.340 0.000 0.000 0.319 207 R C -1.385 175.005 176.300 0.150 0.000 1.067 207 R CA -0.303 55.813 56.100 0.026 0.000 0.936 207 R CB 0.486 30.694 30.300 -0.153 0.000 1.006 207 R HN 0.624 nan 8.270 nan 0.000 0.452 208 D N 3.209 123.681 120.400 0.121 0.000 2.871 208 D HA 0.239 4.879 4.640 0.000 0.000 0.209 208 D C -2.613 173.678 176.300 -0.015 0.000 1.292 208 D CA -1.525 52.547 54.000 0.119 0.000 0.869 208 D CB 2.201 43.118 40.800 0.195 0.000 1.663 208 D HN 0.125 nan 8.370 nan 0.000 0.557 209 P HA 0.306 nan 4.420 nan 0.000 0.289 209 P C -0.970 176.290 177.300 -0.068 0.000 1.299 209 P CA -0.390 62.535 63.100 -0.291 0.000 0.766 209 P CB 1.074 32.291 31.700 -0.805 0.000 1.226 210 Q N -1.104 118.655 119.800 -0.068 0.000 2.416 210 Q HA 0.633 4.973 4.340 0.000 0.000 0.281 210 Q C -1.463 174.485 176.000 -0.088 0.000 1.067 210 Q CA -0.847 54.903 55.803 -0.089 0.000 0.809 210 Q CB 2.306 30.980 28.738 -0.107 0.000 1.418 210 Q HN 0.259 nan 8.270 nan 0.000 0.411 211 L N 2.286 123.448 121.223 -0.101 0.000 2.439 211 L HA 0.606 4.946 4.340 0.000 0.000 0.270 211 L C -1.776 175.085 176.870 -0.015 0.000 0.972 211 L CA -0.664 54.155 54.840 -0.036 0.000 0.836 211 L CB 1.826 43.870 42.059 -0.026 0.000 1.255 211 L HN 0.515 nan 8.230 nan 0.000 0.404 212 V N 5.759 125.657 119.914 -0.027 0.000 2.448 212 V HA 0.600 4.720 4.120 0.000 0.000 0.295 212 V C 0.361 176.452 176.094 -0.004 0.000 1.025 212 V CA -0.594 61.681 62.300 -0.041 0.000 0.859 212 V CB 1.909 33.668 31.823 -0.107 0.000 0.988 212 V HN 0.570 nan 8.190 nan 0.000 0.431 216 T N -1.465 113.172 114.554 0.139 0.000 2.874 216 T HA 0.189 4.539 4.350 0.000 0.000 0.281 216 T C 1.588 176.310 174.700 0.037 0.000 0.994 216 T CA 0.169 62.304 62.100 0.057 0.000 1.015 216 T CB 1.224 70.084 68.868 -0.013 0.000 1.028 216 T HN 0.599 nan 8.240 nan 0.000 0.523 217 T N -0.685 113.874 114.554 0.008 0.000 2.699 217 T HA -0.218 4.132 4.350 0.000 0.000 0.268 217 T C 2.035 176.746 174.700 0.018 0.000 1.036 217 T CA 1.805 63.916 62.100 0.019 0.000 1.147 217 T CB -1.213 67.665 68.868 0.015 0.000 0.862 217 T HN 0.888 nan 8.240 nan 0.000 0.446 218 S N 0.687 116.393 115.700 0.010 0.000 2.603 218 S HA 0.416 4.886 4.470 0.000 0.000 0.220 218 S C 1.714 176.324 174.600 0.017 0.000 0.967 218 S CA 0.403 58.610 58.200 0.010 0.000 0.920 218 S CB -0.765 62.437 63.200 0.003 0.000 0.773 218 S HN 1.534 nan 8.310 nan 0.000 0.529 219 G N 1.037 109.852 108.800 0.026 0.000 2.131 219 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 219 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 219 G C -0.058 174.864 174.900 0.037 0.000 0.990 219 G CA -0.095 45.025 45.100 0.033 0.000 0.671 219 G HN 0.605 nan 8.290 nan 0.000 0.521 220 I N 0.883 121.476 120.570 0.038 0.000 2.598 220 I HA 0.080 4.250 4.170 0.000 0.000 0.284 220 I C 0.797 176.955 176.117 0.069 0.000 1.140 220 I CA -0.006 61.321 61.300 0.045 0.000 1.420 220 I CB 0.563 38.586 38.000 0.038 0.000 1.387 220 I HN 0.292 nan 8.210 nan 0.000 0.553 221 N N 7.137 125.875 118.700 0.064 0.000 2.419 221 N HA 0.481 5.222 4.740 0.000 0.000 0.264 221 N C -1.018 174.543 175.510 0.084 0.000 1.031 221 N CA -0.408 52.685 53.050 0.072 0.000 0.951 221 N CB 0.732 39.253 38.487 0.057 0.000 1.101 221 N HN 0.442 nan 8.380 nan 0.000 0.488 222 I N 3.542 124.169 120.570 0.094 0.000 2.389 222 I HA 0.302 4.472 4.170 0.000 0.000 0.288 222 I C -0.730 175.422 176.117 0.057 0.000 0.999 222 I CA -0.990 60.364 61.300 0.090 0.000 1.129 222 I CB 1.782 39.855 38.000 0.122 0.000 1.288 222 I HN 0.214 nan 8.210 nan 0.000 0.444 223 V N 7.279 127.228 119.914 0.059 0.000 2.417 223 V HA 0.456 4.576 4.120 0.000 0.000 0.291 223 V C -0.272 175.766 176.094 -0.094 0.000 1.024 223 V CA -0.647 61.676 62.300 0.039 0.000 0.861 223 V CB 2.052 33.972 31.823 0.161 0.000 0.985 223 V HN 0.396 nan 8.190 nan 0.000 0.436 224 V N 4.587 124.448 119.914 -0.089 0.000 2.409 224 V HA 0.363 4.483 4.120 0.000 0.000 0.290 224 V C -0.130 175.933 176.094 -0.052 0.000 1.017 224 V CA -0.759 61.471 62.300 -0.117 0.000 0.841 224 V CB 1.785 33.584 31.823 -0.039 0.000 1.003 224 V HN 0.934 nan 8.190 nan 0.000 0.426 225 E N 3.386 123.559 120.200 -0.045 0.000 2.259 225 E HA 0.441 4.791 4.350 0.000 0.000 0.281 225 E C -0.904 175.831 176.600 0.226 0.000 1.037 225 E CA -0.273 56.196 56.400 0.115 0.000 0.854 225 E CB 1.831 31.676 29.700 0.241 0.000 1.051 225 E HN 0.426 nan 8.360 nan 0.000 0.409 226 V N 5.044 125.042 119.914 0.140 0.000 2.407 226 V HA 0.308 4.428 4.120 0.000 0.000 0.291 226 V C -1.044 175.106 176.094 0.093 0.000 1.018 226 V CA -0.708 61.675 62.300 0.139 0.000 0.842 226 V CB 0.846 32.702 31.823 0.056 0.000 0.996 226 V HN 0.538 nan 8.190 nan 0.000 0.426 227 F N 6.099 125.921 119.950 -0.213 0.000 2.716 227 F HA 0.462 4.989 4.527 0.000 0.000 0.354 227 F C 0.460 176.075 175.800 -0.309 0.000 1.168 227 F CA -1.248 56.511 58.000 -0.402 0.000 1.045 227 F CB 2.075 40.501 39.000 -0.956 0.000 1.311 227 F HN 0.308 nan 8.300 nan 0.000 0.477 228 V N 1.317 121.263 119.914 0.054 0.000 3.647 228 V HA 0.357 4.477 4.120 0.000 0.000 0.279 228 V C 0.259 176.206 176.094 -0.245 0.000 1.314 228 V CA 0.469 62.684 62.300 -0.141 0.000 1.125 228 V CB -0.257 31.442 31.823 -0.207 0.000 0.907 228 V HN 0.691 nan 8.190 nan 0.000 0.434 229 N N 0.586 119.092 118.700 -0.324 0.000 2.642 229 N HA 0.173 4.913 4.740 0.000 0.000 0.308 229 N C 1.020 175.990 175.510 -0.901 0.000 1.914 229 N CA 0.588 53.402 53.050 -0.393 0.000 0.893 229 N CB 1.153 39.547 38.487 -0.155 0.000 1.322 229 N HN 0.730 nan 8.380 nan 0.000 0.490 230 C N -0.020 118.537 119.300 -1.238 0.000 2.472 230 C HA 0.066 4.526 4.460 0.000 0.000 0.278 230 C C 1.543 176.161 174.990 -0.620 0.000 1.447 230 C CA 0.221 58.318 59.018 -1.535 0.000 1.773 230 C CB -0.223 26.787 27.740 -1.217 0.000 1.793 230 C HN 0.500 nan 8.230 nan 0.000 0.544 231 Q N -0.357 119.197 119.800 -0.409 0.000 4.507 231 Q HA -0.318 4.022 4.340 0.000 0.000 0.239 231 Q C 1.119 177.091 176.000 -0.047 0.000 2.364 231 Q CA 2.944 58.654 55.803 -0.156 0.000 0.527 231 Q CB -2.346 26.354 28.738 -0.062 0.000 0.428 231 Q HN 0.953 nan 8.270 nan 0.000 0.727 232 Y N -0.244 120.026 120.300 -0.051 0.000 2.475 232 Y HA 0.489 5.039 4.550 0.000 0.000 0.289 232 Y C 1.165 177.091 175.900 0.042 0.000 1.121 232 Y CA 1.165 59.271 58.100 0.011 0.000 1.257 232 Y CB 0.180 38.662 38.460 0.037 0.000 1.026 232 Y HN 0.363 nan 8.280 nan 0.000 0.555 233 G N -0.704 107.994 108.800 -0.171 0.000 2.351 233 G HA2 0.138 4.098 3.960 0.000 0.000 0.279 233 G HA3 0.138 4.098 3.960 0.000 0.000 0.279 233 G C -2.367 172.497 174.900 -0.060 0.000 1.297 233 G CA -0.794 44.297 45.100 -0.015 0.000 0.886 233 G HN 0.201 nan 8.290 nan 0.000 0.493 234 Y N 1.511 121.800 120.300 -0.019 0.000 2.335 234 Y HA 0.686 5.236 4.550 0.000 0.000 0.338 234 Y C -1.221 174.718 175.900 0.064 0.000 0.977 234 Y CA -0.836 57.290 58.100 0.044 0.000 1.114 234 Y CB 2.227 40.759 38.460 0.120 0.000 1.182 234 Y HN 0.560 nan 8.280 nan 0.000 0.463 235 D N 5.971 126.127 120.400 -0.408 0.000 2.764 235 D HA 0.357 4.997 4.640 0.000 0.000 0.227 235 D C -1.723 174.470 176.300 -0.178 0.000 1.347 235 D CA -0.262 53.651 54.000 -0.145 0.000 0.953 235 D CB 1.172 42.056 40.800 0.139 0.000 1.476 235 D HN 0.389 nan 8.370 nan 0.000 0.585 236 I N 3.639 124.123 120.570 -0.144 0.000 2.410 236 I HA 0.322 4.492 4.170 0.000 0.000 0.286 236 I C -0.349 175.765 176.117 -0.005 0.000 1.009 236 I CA -0.447 60.817 61.300 -0.060 0.000 1.111 236 I CB 1.181 39.161 38.000 -0.033 0.000 1.262 236 I HN 0.398 nan 8.210 nan 0.000 0.443 237 H N 3.969 122.976 119.070 -0.105 0.000 2.573 237 H HA 0.629 5.185 4.556 0.000 0.000 0.351 237 H C -0.634 174.680 175.328 -0.023 0.000 1.163 237 H CA -0.635 55.371 56.048 -0.069 0.000 1.205 237 H CB 2.194 31.916 29.762 -0.067 0.000 1.605 237 H HN 0.639 nan 8.280 nan 0.000 0.525 238 C N 3.129 122.489 119.300 0.101 0.000 2.968 238 C HA 0.286 4.746 4.460 0.000 0.000 0.389 238 C C -1.658 173.374 174.990 0.071 0.000 1.068 238 C CA -0.633 58.439 59.018 0.091 0.000 1.272 238 C CB -0.564 27.236 27.740 0.099 0.000 1.711 238 C HN 0.773 nan 8.230 nan 0.000 0.501 239 D N 3.501 123.963 120.400 0.104 0.000 2.256 239 D HA 0.615 5.255 4.640 0.000 0.000 0.246 239 D C -0.634 175.715 176.300 0.081 0.000 1.042 239 D CA -0.110 53.941 54.000 0.086 0.000 0.841 239 D CB 2.376 43.239 40.800 0.106 0.000 1.223 239 D HN 0.358 nan 8.370 nan 0.000 0.470 240 V N 2.133 122.078 119.914 0.052 0.000 2.376 240 V HA 0.301 4.421 4.120 0.000 0.000 0.287 240 V C 0.133 176.246 176.094 0.030 0.000 1.015 240 V CA -0.622 61.705 62.300 0.044 0.000 0.834 240 V CB 1.647 33.487 31.823 0.029 0.000 1.001 240 V HN 0.481 nan 8.190 nan 0.000 0.428 241 T N 4.488 119.062 114.554 0.034 0.000 2.749 241 T HA 0.567 4.917 4.350 0.000 0.000 0.295 241 T C 0.625 175.333 174.700 0.013 0.000 0.936 241 T CA 0.050 62.162 62.100 0.021 0.000 1.060 241 T CB 1.301 70.181 68.868 0.021 0.000 0.904 241 T HN 0.879 nan 8.240 nan 0.000 0.500 242 G N 1.454 110.256 108.800 0.005 0.000 2.705 242 G HA2 0.366 4.326 3.960 0.000 0.000 0.299 242 G HA3 0.366 4.326 3.960 0.000 0.000 0.299 242 G C 0.592 175.492 174.900 -0.000 0.000 1.315 242 G CA -0.650 44.450 45.100 -0.000 0.000 1.045 242 G HN 0.703 nan 8.290 nan 0.000 0.517 243 E N -0.597 119.601 120.200 -0.003 0.000 2.204 243 E HA -0.118 4.233 4.350 0.000 0.000 0.195 243 E C 1.279 177.877 176.600 -0.003 0.000 0.990 243 E CA 1.341 57.739 56.400 -0.003 0.000 0.821 243 E CB 0.019 29.717 29.700 -0.004 0.000 0.750 243 E HN 0.582 nan 8.360 nan 0.000 0.477 244 K N -1.368 119.029 120.400 -0.005 0.000 2.562 244 K HA 0.358 4.678 4.320 0.000 0.000 0.201 244 K C 0.235 176.832 176.600 -0.005 0.000 1.131 244 K CA -0.103 56.181 56.287 -0.005 0.000 1.059 244 K CB 1.577 34.074 32.500 -0.006 0.000 0.913 244 K HN 0.061 nan 8.250 nan 0.000 0.563 248 E N 1.083 121.276 120.200 -0.013 0.000 2.224 248 E HA 0.466 4.816 4.350 0.000 0.000 0.265 248 E C -0.887 175.681 176.600 -0.054 0.000 0.878 248 E CA -0.974 55.414 56.400 -0.019 0.000 0.759 248 E CB 2.544 32.234 29.700 -0.017 0.000 1.164 248 E HN 0.635 nan 8.360 nan 0.000 0.414 249 L N 5.351 126.524 121.223 -0.083 0.000 2.490 249 L HA 0.145 4.485 4.340 0.000 0.000 0.274 249 L C -1.975 174.806 176.870 -0.149 0.000 1.201 249 L CA -0.610 54.132 54.840 -0.162 0.000 0.869 249 L CB 0.108 42.008 42.059 -0.266 0.000 1.123 249 L HN 0.416 nan 8.230 nan 0.000 0.484 250 P HA 0.204 nan 4.420 nan 0.000 0.277 250 P C -0.718 176.494 177.300 -0.147 0.000 1.271 250 P CA -0.485 62.544 63.100 -0.118 0.000 0.795 250 P CB 0.958 32.611 31.700 -0.080 0.000 1.101 251 T N -1.368 113.104 114.554 -0.136 0.000 2.804 251 T HA 0.347 4.697 4.350 0.000 0.000 0.272 251 T C -0.585 174.054 174.700 -0.100 0.000 0.986 251 T CA -0.776 61.238 62.100 -0.143 0.000 0.999 251 T CB 0.612 69.373 68.868 -0.178 0.000 1.307 251 T HN 0.103 nan 8.240 nan 0.000 0.586 252 V N 2.544 122.402 119.914 -0.093 0.000 2.508 252 V HA 0.501 4.621 4.120 0.000 0.000 0.281 252 V C 0.954 177.017 176.094 -0.053 0.000 1.041 252 V CA -0.653 61.606 62.300 -0.067 0.000 1.016 252 V CB 0.252 32.037 31.823 -0.063 0.000 0.984 252 V HN 1.025 nan 8.190 nan 0.000 0.478 253 A N 4.690 127.486 122.820 -0.041 0.000 2.540 253 A HA 0.461 4.781 4.320 0.000 0.000 0.239 253 A C 0.511 178.077 177.584 -0.031 0.000 1.061 253 A CA 0.541 52.558 52.037 -0.033 0.000 0.758 253 A CB 0.256 19.244 19.000 -0.021 0.000 0.991 253 A HN 1.026 nan 8.150 nan 0.000 0.502 254 S N 1.129 116.808 115.700 -0.035 0.000 2.540 254 S HA 0.652 5.123 4.470 0.000 0.000 0.275 254 S C -0.122 174.460 174.600 -0.030 0.000 1.123 254 S CA -0.082 58.099 58.200 -0.032 0.000 0.907 254 S CB 1.282 64.458 63.200 -0.040 0.000 1.081 254 S HN 2.051 nan 8.310 nan 0.000 0.476 255 A N 2.576 125.385 122.820 -0.017 0.000 2.561 255 A HA 0.579 4.899 4.320 0.000 0.000 0.234 255 A C 0.668 178.238 177.584 -0.025 0.000 1.055 255 A CA 0.408 52.441 52.037 -0.008 0.000 0.756 255 A CB -0.480 18.521 19.000 0.002 0.000 0.986 255 A HN 1.524 nan 8.150 nan 0.000 0.505 256 A N 1.661 124.476 122.820 -0.009 0.000 2.325 256 A HA 0.655 4.975 4.320 0.000 0.000 0.333 256 A C -0.496 177.129 177.584 0.068 0.000 1.155 256 A CA -0.476 51.542 52.037 -0.031 0.000 0.814 256 A CB 1.073 20.035 19.000 -0.063 0.000 1.206 256 A HN 1.177 nan 8.150 nan 0.000 0.482 257 V N 2.535 122.489 119.914 0.067 0.000 2.487 257 V HA 0.400 4.520 4.120 0.000 0.000 0.298 257 V C -0.165 176.051 176.094 0.205 0.000 1.028 257 V CA -0.613 61.752 62.300 0.109 0.000 0.860 257 V CB 1.651 33.504 31.823 0.051 0.000 0.991 257 V HN 0.932 nan 8.190 nan 0.000 0.427 258 R N 3.841 124.455 120.500 0.189 0.000 2.207 258 R HA 0.675 5.015 4.340 0.000 0.000 0.334 258 R C -0.484 175.863 176.300 0.079 0.000 1.013 258 R CA -0.512 55.677 56.100 0.148 0.000 0.858 258 R CB 1.266 31.593 30.300 0.045 0.000 1.094 258 R HN 0.610 nan 8.270 nan 0.000 0.457 259 K N 1.191 121.634 120.400 0.071 0.000 2.543 259 K HA 0.359 4.679 4.320 0.000 0.000 0.255 259 K C -0.883 175.738 176.600 0.036 0.000 0.934 259 K CA -0.411 55.902 56.287 0.043 0.000 0.810 259 K CB 1.831 34.353 32.500 0.038 0.000 1.315 259 K HN 0.615 nan 8.250 nan 0.000 0.433 260 A N 2.822 125.657 122.820 0.025 0.000 2.511 260 A HA -0.047 4.273 4.320 0.000 0.000 0.297 260 A C 0.830 178.429 177.584 0.024 0.000 1.476 260 A CA 1.708 53.758 52.037 0.021 0.000 0.757 260 A CB -2.284 16.728 19.000 0.019 0.000 1.072 260 A HN 2.150 nan 8.150 nan 0.000 0.413 261 A N -2.309 120.526 122.820 0.025 0.000 2.899 261 A HA -0.167 4.153 4.320 0.000 0.000 0.257 261 A C 0.303 177.911 177.584 0.040 0.000 1.335 261 A CA 2.114 54.167 52.037 0.025 0.000 0.924 261 A CB -1.424 17.587 19.000 0.018 0.000 1.105 261 A HN 1.372 nan 8.150 nan 0.000 0.765 262 K N -1.109 119.325 120.400 0.057 0.000 2.422 262 K HA 0.606 4.926 4.320 0.000 0.000 0.251 262 K C -1.271 175.419 176.600 0.150 0.000 0.933 262 K CA -0.522 55.813 56.287 0.081 0.000 0.798 262 K CB 1.799 34.329 32.500 0.051 0.000 1.238 262 K HN 0.387 nan 8.250 nan 0.000 0.428 263 Y N 1.453 121.751 120.300 -0.004 0.000 2.328 263 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 263 Y C -0.669 175.227 175.900 -0.006 0.000 0.960 263 Y CA -0.839 57.258 58.100 -0.005 0.000 1.134 263 Y CB 1.145 39.601 38.460 -0.005 0.000 1.166 263 Y HN 0.651 nan 8.280 nan 0.000 0.464 264 S N 3.439 118.999 115.700 -0.233 0.000 2.550 264 S HA 0.859 5.329 4.470 0.000 0.000 0.270 264 S C -0.886 173.564 174.600 -0.249 0.000 1.145 264 S CA -0.388 57.675 58.200 -0.227 0.000 0.852 264 S CB 1.682 64.836 63.200 -0.077 0.000 1.119 264 S HN 0.844 nan 8.310 nan 0.000 0.465 265 T N -0.860 113.574 114.554 -0.200 0.000 2.888 265 T HA 0.631 4.982 4.350 0.000 0.000 0.288 265 T C -1.246 173.410 174.700 -0.073 0.000 1.063 265 T CA -0.864 61.155 62.100 -0.136 0.000 1.010 265 T CB 1.206 69.984 68.868 -0.150 0.000 1.214 265 T HN 0.604 nan 8.240 nan 0.000 0.533 266 D N 0.387 120.761 120.400 -0.044 0.000 2.283 266 D HA 0.442 5.082 4.640 0.000 0.000 0.248 266 D C -0.268 176.034 176.300 0.004 0.000 1.072 266 D CA -0.129 53.864 54.000 -0.012 0.000 0.929 266 D CB 1.476 42.274 40.800 -0.003 0.000 1.182 266 D HN 0.444 nan 8.370 nan 0.000 0.433 267 I N 1.833 122.428 120.570 0.043 0.000 2.441 267 I HA 0.106 4.276 4.170 0.000 0.000 0.295 267 I C 0.036 176.209 176.117 0.093 0.000 0.994 267 I CA -0.930 60.422 61.300 0.088 0.000 1.144 267 I CB 1.585 39.696 38.000 0.184 0.000 1.314 267 I HN 0.057 nan 8.210 nan 0.000 0.445 268 L N 5.859 127.137 121.223 0.091 0.000 2.467 268 L HA 0.107 4.447 4.340 0.000 0.000 0.270 268 L C 0.713 177.661 176.870 0.130 0.000 1.205 268 L CA 0.797 55.691 54.840 0.090 0.000 0.828 268 L CB 1.315 43.431 42.059 0.094 0.000 1.101 268 L HN 0.459 nan 8.230 nan 0.000 0.479 269 V N -0.159 119.813 119.914 0.098 0.000 3.219 269 V HA 0.148 4.268 4.120 0.000 0.000 0.240 269 V C -0.047 176.104 176.094 0.096 0.000 1.222 269 V CA 0.052 62.415 62.300 0.105 0.000 1.181 269 V CB 0.201 32.063 31.823 0.065 0.000 0.941 269 V HN 0.791 nan 8.190 nan 0.000 0.471 270 D N 1.376 121.788 120.400 0.019 0.000 2.365 270 D HA 0.014 4.654 4.640 0.000 0.000 0.237 270 D C 1.380 177.575 176.300 -0.175 0.000 1.190 270 D CA -0.665 53.283 54.000 -0.087 0.000 0.867 270 D CB 0.360 41.078 40.800 -0.137 0.000 1.050 270 D HN 0.450 nan 8.370 nan 0.000 0.491 271 W N 4.589 125.682 121.300 -0.345 0.000 2.313 271 W HA -0.221 4.439 4.660 0.000 0.000 0.293 271 W C 0.532 176.776 176.519 -0.458 0.000 1.216 271 W CA 0.494 57.317 57.345 -0.870 0.000 1.223 271 W CB -0.530 28.302 29.460 -1.046 0.000 1.138 271 W HN 0.340 nan 8.180 nan 0.000 0.535 272 K N 0.384 120.198 120.400 -0.976 0.000 2.362 272 K HA -0.118 4.202 4.320 0.000 0.000 0.200 272 K C 2.197 178.626 176.600 -0.285 0.000 1.046 272 K CA 1.040 56.824 56.287 -0.838 0.000 0.952 272 K CB -0.190 31.722 32.500 -0.979 0.000 0.753 272 K HN 0.115 nan 8.250 nan 0.000 0.466 273 Q N 0.587 120.248 119.800 -0.232 0.000 2.230 273 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 273 Q C 2.007 177.951 176.000 -0.094 0.000 0.963 273 Q CA 0.938 56.673 55.803 -0.114 0.000 0.866 273 Q CB -0.007 28.676 28.738 -0.090 0.000 0.931 273 Q HN 0.128 nan 8.270 nan 0.000 0.452 274 R N 0.167 120.588 120.500 -0.133 0.000 2.083 274 R HA -0.107 4.233 4.340 0.000 0.000 0.237 274 R C 0.740 176.760 176.300 -0.466 0.000 1.137 274 R CA 1.505 57.420 56.100 -0.308 0.000 0.951 274 R CB -0.230 29.886 30.300 -0.308 0.000 0.851 274 R HN 0.144 nan 8.270 nan 0.000 0.434 275 F N -0.919 119.050 119.950 0.032 0.000 2.764 275 F HA 0.273 4.800 4.527 0.000 0.000 0.310 275 F C 1.099 176.776 175.800 -0.204 0.000 1.124 275 F CA -0.824 57.137 58.000 -0.065 0.000 1.252 275 F CB 0.002 38.943 39.000 -0.099 0.000 1.010 275 F HN -0.082 nan 8.300 nan 0.000 0.518 276 I N 1.213 121.816 120.570 0.055 0.000 2.113 276 I HA -0.353 3.817 4.170 0.000 0.000 0.242 276 I C 1.980 178.175 176.117 0.130 0.000 1.057 276 I CA 1.848 63.232 61.300 0.141 0.000 1.314 276 I CB -0.352 37.711 38.000 0.104 0.000 1.022 276 I HN 0.104 nan 8.210 nan 0.000 0.408 277 D N 0.290 120.742 120.400 0.086 0.000 2.178 277 D HA -0.095 4.545 4.640 0.000 0.000 0.201 277 D C 2.174 178.526 176.300 0.086 0.000 0.980 277 D CA 1.384 55.441 54.000 0.096 0.000 0.842 277 D CB -0.211 40.641 40.800 0.087 0.000 0.948 277 D HN 0.496 nan 8.370 nan 0.000 0.472 278 A N 0.209 123.049 122.820 0.034 0.000 1.969 278 A HA -0.178 4.142 4.320 0.000 0.000 0.218 278 A C 1.801 179.351 177.584 -0.055 0.000 1.169 278 A CA 0.778 52.825 52.037 0.016 0.000 0.635 278 A CB -0.802 18.216 19.000 0.030 0.000 0.810 278 A HN 0.156 nan 8.150 nan 0.000 0.445 279 Y N 1.061 121.419 120.300 0.096 0.000 2.114 279 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 279 Y C 2.292 178.193 175.900 0.003 0.000 1.165 279 Y CA 1.439 59.561 58.100 0.038 0.000 1.148 279 Y CB -0.672 37.918 38.460 0.217 0.000 0.972 279 Y HN 0.382 nan 8.280 nan 0.000 0.504 280 D N -0.240 120.300 120.400 0.233 0.000 2.144 280 D HA -0.134 4.506 4.640 0.000 0.000 0.200 280 D C 2.252 178.595 176.300 0.071 0.000 0.978 280 D CA 1.426 55.526 54.000 0.167 0.000 0.833 280 D CB -0.234 40.641 40.800 0.124 0.000 0.961 280 D HN 0.354 nan 8.370 nan 0.000 0.470 281 I N 1.765 122.343 120.570 0.014 0.000 2.252 281 I HA -0.241 3.929 4.170 0.000 0.000 0.245 281 I C 2.723 178.652 176.117 -0.313 0.000 1.102 281 I CA 0.985 62.266 61.300 -0.033 0.000 1.385 281 I CB -0.343 37.705 38.000 0.079 0.000 1.064 281 I HN 0.063 nan 8.210 nan 0.000 0.414 282 E N 1.184 121.004 120.200 -0.634 0.000 2.077 282 E HA -0.237 4.113 4.350 0.000 0.000 0.193 282 E C 2.112 178.388 176.600 -0.539 0.000 0.989 282 E CA 1.458 57.133 56.400 -1.208 0.000 0.800 282 E CB -0.534 28.610 29.700 -0.927 0.000 0.746 282 E HN 0.340 nan 8.360 nan 0.000 0.452 283 F N 1.361 121.145 119.950 -0.277 0.000 2.206 283 F HA -0.054 4.473 4.527 0.000 0.000 0.298 283 F C 2.654 178.530 175.800 0.125 0.000 1.090 283 F CA 1.265 59.185 58.000 -0.132 0.000 1.323 283 F CB -0.496 38.396 39.000 -0.180 0.000 1.028 283 F HN 0.072 nan 8.300 nan 0.000 0.492 284 Q N 0.639 120.559 119.800 0.199 0.000 2.084 284 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 284 Q C 1.774 177.871 176.000 0.161 0.000 0.978 284 Q CA 2.039 57.945 55.803 0.172 0.000 0.844 284 Q CB -0.540 28.255 28.738 0.095 0.000 0.898 284 Q HN 0.391 nan 8.270 nan 0.000 0.426 285 D N -1.221 119.237 120.400 0.097 0.000 2.097 285 D HA -0.175 4.465 4.640 0.000 0.000 0.195 285 D C 1.591 177.980 176.300 0.148 0.000 0.989 285 D CA 1.204 55.284 54.000 0.134 0.000 0.827 285 D CB -0.354 40.563 40.800 0.196 0.000 0.966 285 D HN 0.325 nan 8.370 nan 0.000 0.456 286 F N -0.162 119.791 119.950 0.004 0.000 2.069 286 F HA -0.153 4.374 4.527 0.000 0.000 0.298 286 F C 1.858 177.568 175.800 -0.150 0.000 1.113 286 F CA 1.554 59.520 58.000 -0.057 0.000 1.214 286 F CB -0.530 38.435 39.000 -0.057 0.000 0.978 286 F HN -0.047 nan 8.300 nan 0.000 0.474 287 F N 0.840 120.859 119.950 0.116 0.000 2.234 287 F HA -0.148 4.379 4.527 0.000 0.000 0.299 287 F C 2.261 178.006 175.800 -0.092 0.000 1.087 287 F CA 1.405 59.380 58.000 -0.042 0.000 1.340 287 F CB -0.827 38.205 39.000 0.053 0.000 1.031 287 F HN -0.013 nan 8.300 nan 0.000 0.500 288 D N 0.008 120.475 120.400 0.111 0.000 2.097 288 D HA -0.131 4.509 4.640 0.000 0.000 0.195 288 D C 2.371 178.658 176.300 -0.022 0.000 0.989 288 D CA 1.128 55.158 54.000 0.049 0.000 0.827 288 D CB -0.302 40.537 40.800 0.065 0.000 0.966 288 D HN 0.212 nan 8.370 nan 0.000 0.456 289 R N -0.059 120.401 120.500 -0.066 0.000 2.070 289 R HA -0.106 4.234 4.340 0.000 0.000 0.233 289 R C 2.303 178.483 176.300 -0.200 0.000 1.137 289 R CA 0.648 56.681 56.100 -0.112 0.000 0.945 289 R CB -0.616 29.623 30.300 -0.102 0.000 0.845 289 R HN 0.152 nan 8.270 nan 0.000 0.430 290 L N 1.718 122.723 121.223 -0.364 0.000 2.013 290 L HA -0.210 4.130 4.340 0.000 0.000 0.212 290 L C 1.919 178.646 176.870 -0.240 0.000 1.073 290 L CA 1.667 56.236 54.840 -0.453 0.000 0.753 290 L CB -1.009 40.624 42.059 -0.710 0.000 0.890 290 L HN 0.201 nan 8.230 nan 0.000 0.432 291 N N -0.639 117.986 118.700 -0.126 0.000 2.381 291 N HA -0.072 4.669 4.740 0.000 0.000 0.182 291 N C 1.612 177.094 175.510 -0.048 0.000 1.025 291 N CA 1.178 54.196 53.050 -0.053 0.000 0.888 291 N CB -0.037 38.452 38.487 0.002 0.000 0.965 291 N HN 0.365 nan 8.380 nan 0.000 0.438 292 A N -0.069 122.718 122.820 -0.056 0.000 2.238 292 A HA 0.341 4.662 4.320 0.000 0.000 0.208 292 A C 1.513 179.070 177.584 -0.045 0.000 1.177 292 A CA 0.875 52.889 52.037 -0.039 0.000 0.804 292 A CB -0.274 18.708 19.000 -0.029 0.000 0.823 292 A HN 0.300 nan 8.150 nan 0.000 0.482 293 G N -1.392 107.366 108.800 -0.070 0.000 2.143 293 G HA2 -0.213 3.747 3.960 0.000 0.000 0.249 293 G HA3 -0.213 3.747 3.960 0.000 0.000 0.249 293 G C 0.073 174.941 174.900 -0.054 0.000 0.981 293 G CA 0.415 45.481 45.100 -0.057 0.000 0.665 293 G HN 0.451 nan 8.290 nan 0.000 0.528 294 L N 1.124 122.302 121.223 -0.076 0.000 2.416 294 L HA 0.591 4.931 4.340 0.000 0.000 0.262 294 L C -1.445 175.377 176.870 -0.080 0.000 1.093 294 L CA -2.401 52.404 54.840 -0.059 0.000 0.801 294 L CB 0.968 42.999 42.059 -0.047 0.000 1.191 294 L HN -0.054 nan 8.230 nan 0.000 0.459 295 P HA 0.273 nan 4.420 nan 0.000 0.279 295 P C -2.674 174.610 177.300 -0.025 0.000 1.252 295 P CA -1.812 61.292 63.100 0.006 0.000 0.811 295 P CB -0.191 31.521 31.700 0.019 0.000 1.035 296 P HA 0.035 nan 4.420 nan 0.000 0.267 296 P C -0.092 177.276 177.300 0.114 0.000 1.201 296 P CA 0.272 63.401 63.100 0.049 0.000 0.775 296 P CB 0.165 32.006 31.700 0.235 0.000 0.854 297 A N 1.584 124.495 122.820 0.152 0.000 2.603 297 A HA 0.489 4.809 4.320 0.000 0.000 0.277 297 A C 0.920 178.613 177.584 0.181 0.000 1.158 297 A CA 0.241 52.367 52.037 0.148 0.000 0.962 297 A CB -0.158 18.914 19.000 0.119 0.000 1.189 297 A HN 0.592 nan 8.150 nan 0.000 0.552 298 G N 0.128 109.070 108.800 0.238 0.000 2.531 298 G HA2 0.524 4.484 3.960 0.000 0.000 0.281 298 G HA3 0.524 4.484 3.960 0.000 0.000 0.281 298 G C -2.861 172.124 174.900 0.141 0.000 1.382 298 G CA -1.829 43.398 45.100 0.212 0.000 1.045 298 G HN 0.082 nan 8.290 nan 0.000 0.533 299 P HA 0.104 nan 4.420 nan 0.000 0.261 299 P C 0.411 177.790 177.300 0.131 0.000 1.173 299 P CA 0.310 63.479 63.100 0.116 0.000 0.760 299 P CB 0.480 32.275 31.700 0.157 0.000 0.783 300 T N -1.009 113.658 114.554 0.189 0.000 2.923 300 T HA 0.251 4.601 4.350 0.000 0.000 0.281 300 T C 1.323 176.105 174.700 0.136 0.000 0.995 300 T CA -0.503 61.734 62.100 0.229 0.000 0.985 300 T CB 0.546 69.642 68.868 0.380 0.000 1.114 300 T HN 0.123 nan 8.240 nan 0.000 0.548 301 S N -0.421 115.362 115.700 0.139 0.000 2.383 301 S HA -0.110 4.360 4.470 0.000 0.000 0.229 301 S C 1.461 175.998 174.600 -0.105 0.000 1.030 301 S CA 1.015 59.230 58.200 0.025 0.000 1.002 301 S CB -0.659 62.603 63.200 0.104 0.000 0.829 301 S HN 0.756 nan 8.310 nan 0.000 0.467 302 W N 2.759 123.717 121.300 -0.570 0.000 2.358 302 W HA -0.150 4.510 4.660 0.000 0.000 0.303 302 W C 1.085 177.548 176.519 -0.093 0.000 1.208 302 W CA 1.369 58.443 57.345 -0.452 0.000 1.274 302 W CB -0.265 28.833 29.460 -0.604 0.000 1.138 302 W HN 0.318 nan 8.180 nan 0.000 0.515 303 D N -0.269 120.131 120.400 -0.001 0.000 2.178 303 D HA -0.114 4.526 4.640 0.000 0.000 0.202 303 D C 2.255 178.533 176.300 -0.037 0.000 0.974 303 D CA 1.640 55.627 54.000 -0.022 0.000 0.841 303 D CB -0.721 40.174 40.800 0.159 0.000 0.953 303 D HN 0.276 nan 8.370 nan 0.000 0.478 304 G N 0.013 108.829 108.800 0.027 0.000 2.402 304 G HA2 -0.291 3.670 3.960 0.000 0.000 0.216 304 G HA3 -0.291 3.670 3.960 0.000 0.000 0.216 304 G C 1.551 176.423 174.900 -0.046 0.000 1.162 304 G CA 0.376 45.519 45.100 0.071 0.000 0.777 304 G HN 0.270 nan 8.290 nan 0.000 0.539 305 Y N 1.157 121.283 120.300 -0.289 0.000 2.133 305 Y HA -0.027 4.523 4.550 0.000 0.000 0.287 305 Y C 2.663 178.277 175.900 -0.477 0.000 1.134 305 Y CA 1.330 59.194 58.100 -0.394 0.000 1.133 305 Y CB -0.298 37.828 38.460 -0.558 0.000 0.987 305 Y HN 0.089 nan 8.280 nan 0.000 0.502 306 L N -0.176 120.754 121.223 -0.489 0.000 2.021 306 L HA -0.350 3.990 4.340 0.000 0.000 0.215 306 L C 2.771 179.446 176.870 -0.325 0.000 1.074 306 L CA 1.534 56.092 54.840 -0.470 0.000 0.760 306 L CB -1.133 40.576 42.059 -0.583 0.000 0.889 306 L HN 0.387 nan 8.230 nan 0.000 0.433 307 A N -0.275 122.391 122.820 -0.257 0.000 1.877 307 A HA -0.153 4.167 4.320 0.000 0.000 0.216 307 A C 2.553 180.056 177.584 -0.134 0.000 1.186 307 A CA 1.728 53.666 52.037 -0.165 0.000 0.620 307 A CB -0.799 18.147 19.000 -0.090 0.000 0.822 307 A HN 0.418 nan 8.150 nan 0.000 0.443 308 A N -0.481 122.241 122.820 -0.164 0.000 1.873 308 A HA -0.103 4.217 4.320 0.000 0.000 0.218 308 A C 2.243 179.697 177.584 -0.217 0.000 1.193 308 A CA 2.138 54.072 52.037 -0.172 0.000 0.629 308 A CB -1.106 17.743 19.000 -0.252 0.000 0.826 308 A HN 0.470 nan 8.150 nan 0.000 0.447 309 V N -0.328 119.365 119.914 -0.368 0.000 2.427 309 V HA -0.197 3.923 4.120 0.000 0.000 0.248 309 V C 2.698 178.685 176.094 -0.178 0.000 1.051 309 V CA 2.368 64.481 62.300 -0.311 0.000 1.048 309 V CB -1.197 30.384 31.823 -0.404 0.000 0.666 309 V HN 0.638 nan 8.190 nan 0.000 0.456 310 T N 0.378 114.836 114.554 -0.159 0.000 2.857 310 T HA -0.070 4.280 4.350 0.000 0.000 0.266 310 T C 2.094 176.695 174.700 -0.165 0.000 1.048 310 T CA 1.384 63.406 62.100 -0.131 0.000 1.139 310 T CB -0.354 68.456 68.868 -0.096 0.000 0.874 310 T HN 0.548 nan 8.240 nan 0.000 0.455 311 A N 1.833 124.566 122.820 -0.145 0.000 1.902 311 A HA -0.184 4.136 4.320 0.000 0.000 0.217 311 A C 2.230 179.689 177.584 -0.209 0.000 1.181 311 A CA 1.706 53.636 52.037 -0.178 0.000 0.623 311 A CB -0.777 18.187 19.000 -0.061 0.000 0.818 311 A HN 0.444 nan 8.150 nan 0.000 0.443 312 D N -0.101 120.249 120.400 -0.083 0.000 2.123 312 D HA -0.121 4.519 4.640 0.000 0.000 0.196 312 D C 2.170 178.413 176.300 -0.095 0.000 0.992 312 D CA 1.468 55.444 54.000 -0.041 0.000 0.833 312 D CB -0.052 40.731 40.800 -0.028 0.000 0.954 312 D HN 0.359 nan 8.370 nan 0.000 0.455 313 A N 0.202 122.956 122.820 -0.109 0.000 1.933 313 A HA -0.164 4.156 4.320 0.000 0.000 0.218 313 A C 2.658 180.162 177.584 -0.133 0.000 1.175 313 A CA 1.217 53.192 52.037 -0.103 0.000 0.628 313 A CB -0.835 18.110 19.000 -0.092 0.000 0.814 313 A HN 0.426 nan 8.150 nan 0.000 0.444 314 C N -1.257 117.935 119.300 -0.180 0.000 2.453 314 C HA -0.054 4.406 4.460 0.000 0.000 0.277 314 C C 2.731 177.596 174.990 -0.209 0.000 1.262 314 C CA 1.060 59.952 59.018 -0.210 0.000 1.718 314 C CB -1.184 26.405 27.740 -0.251 0.000 2.031 314 C HN 0.468 nan 8.230 nan 0.000 0.480 315 V N 1.200 120.962 119.914 -0.252 0.000 2.358 315 V HA -0.228 3.892 4.120 0.000 0.000 0.246 315 V C 2.479 178.513 176.094 -0.099 0.000 1.047 315 V CA 2.068 64.240 62.300 -0.214 0.000 1.035 315 V CB -0.734 30.909 31.823 -0.299 0.000 0.658 315 V HN 0.576 nan 8.190 nan 0.000 0.452 316 K N 0.124 120.473 120.400 -0.085 0.000 2.103 316 K HA -0.222 4.098 4.320 0.000 0.000 0.207 316 K C 2.487 179.054 176.600 -0.055 0.000 1.048 316 K CA 1.739 57.994 56.287 -0.053 0.000 0.930 316 K CB -0.312 32.158 32.500 -0.049 0.000 0.716 316 K HN 0.396 nan 8.250 nan 0.000 0.444 317 S N 0.469 116.118 115.700 -0.085 0.000 2.368 317 S HA -0.187 4.283 4.470 0.000 0.000 0.225 317 S C 1.860 176.425 174.600 -0.058 0.000 1.030 317 S CA 1.399 59.542 58.200 -0.096 0.000 0.999 317 S CB -0.151 62.960 63.200 -0.148 0.000 0.844 317 S HN 0.408 nan 8.310 nan 0.000 0.459 318 Q N 0.277 120.060 119.800 -0.027 0.000 2.061 318 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 318 Q C 2.213 178.319 176.000 0.177 0.000 0.984 318 Q CA 1.964 57.871 55.803 0.173 0.000 0.846 318 Q CB -0.233 28.636 28.738 0.218 0.000 0.902 318 Q HN 0.688 nan 8.270 nan 0.000 0.421 319 E N -0.155 120.081 120.200 0.059 0.000 2.047 319 E HA -0.143 4.208 4.350 0.000 0.000 0.191 319 E C 2.138 178.747 176.600 0.015 0.000 0.987 319 E CA 1.691 58.107 56.400 0.026 0.000 0.799 319 E CB -0.075 29.627 29.700 0.003 0.000 0.752 319 E HN 0.469 nan 8.360 nan 0.000 0.449 320 T N -2.764 111.791 114.554 0.001 0.000 3.043 320 T HA 0.152 4.503 4.350 0.000 0.000 0.263 320 T C 1.674 176.366 174.700 -0.012 0.000 1.094 320 T CA 0.534 62.627 62.100 -0.012 0.000 1.127 320 T CB 0.247 69.100 68.868 -0.025 0.000 0.905 320 T HN 0.335 nan 8.240 nan 0.000 0.490 321 G N 1.653 110.451 108.800 -0.004 0.000 2.148 321 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 321 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 321 G C -0.136 174.713 174.900 -0.086 0.000 0.981 321 G CA 0.093 45.178 45.100 -0.025 0.000 0.670 321 G HN 0.654 nan 8.290 nan 0.000 0.528 322 N N -0.307 118.340 118.700 -0.087 0.000 2.381 322 N HA 0.547 5.287 4.740 0.000 0.000 0.294 322 N C -0.031 175.407 175.510 -0.120 0.000 1.216 322 N CA -0.268 52.722 53.050 -0.099 0.000 0.803 322 N CB 0.911 39.361 38.487 -0.062 0.000 1.372 322 N HN 0.043 nan 8.380 nan 0.000 0.500 323 T N 1.476 115.963 114.554 -0.112 0.000 2.928 323 T HA 0.107 4.457 4.350 0.000 0.000 0.305 323 T C 0.099 174.758 174.700 -0.068 0.000 1.035 323 T CA 0.153 62.197 62.100 -0.093 0.000 1.145 323 T CB 0.339 69.168 68.868 -0.065 0.000 0.963 323 T HN 0.209 nan 8.240 nan 0.000 0.545 324 E N 1.903 122.062 120.200 -0.067 0.000 2.244 324 E HA 0.432 4.782 4.350 0.000 0.000 0.266 324 E C -0.277 176.302 176.600 -0.036 0.000 0.914 324 E CA -0.869 55.500 56.400 -0.052 0.000 0.794 324 E CB 1.700 31.363 29.700 -0.063 0.000 1.210 324 E HN 0.314 nan 8.360 nan 0.000 0.414 325 I N 1.394 121.950 120.570 -0.022 0.000 2.428 325 I HA 0.196 4.366 4.170 0.000 0.000 0.296 325 I C 0.238 176.352 176.117 -0.005 0.000 0.985 325 I CA -0.907 60.389 61.300 -0.005 0.000 1.260 325 I CB 1.152 39.154 38.000 0.003 0.000 1.389 325 I HN 0.140 nan 8.210 nan 0.000 0.484 326 V N 5.620 125.541 119.914 0.012 0.000 2.364 326 V HA 0.212 4.332 4.120 0.000 0.000 0.272 326 V C 0.449 176.560 176.094 0.029 0.000 1.036 326 V CA -0.658 61.650 62.300 0.014 0.000 0.880 326 V CB 1.003 32.851 31.823 0.043 0.000 0.991 326 V HN 0.705 nan 8.190 nan 0.000 0.460 327 E N 5.704 125.918 120.200 0.023 0.000 2.081 327 E HA 0.561 4.911 4.350 0.000 0.000 0.281 327 E C -1.417 175.234 176.600 0.086 0.000 0.986 327 E CA -0.465 55.965 56.400 0.049 0.000 0.796 327 E CB 0.863 30.586 29.700 0.038 0.000 1.085 327 E HN 0.609 nan 8.360 nan 0.000 0.398 328 L N 5.863 127.161 121.223 0.126 0.000 2.385 328 L HA 0.496 4.836 4.340 0.000 0.000 0.273 328 L C -2.104 174.906 176.870 0.233 0.000 0.990 328 L CA -2.148 52.820 54.840 0.214 0.000 0.821 328 L CB 1.706 43.893 42.059 0.212 0.000 1.279 328 L HN 0.533 nan 8.230 nan 0.000 0.412 329 P HA 0.146 nan 4.420 nan 0.000 0.271 329 P C -0.404 177.048 177.300 0.254 0.000 1.233 329 P CA -0.406 62.829 63.100 0.226 0.000 0.789 329 P CB 0.510 32.323 31.700 0.189 0.000 0.951 330 S N 0.335 116.093 115.700 0.096 0.000 2.560 330 S HA 0.025 4.495 4.470 0.000 0.000 0.284 330 S C 0.380 174.859 174.600 -0.202 0.000 1.327 330 S CA -0.306 57.899 58.200 0.009 0.000 1.055 330 S CB -0.047 63.137 63.200 -0.027 0.000 0.868 330 S HN 0.304 nan 8.310 nan 0.000 0.506 331 K N 3.354 123.575 120.400 -0.298 0.000 2.447 331 K HA 0.080 4.400 4.320 0.000 0.000 0.281 331 K C -2.488 173.768 176.600 -0.574 0.000 1.031 331 K CA -1.192 54.591 56.287 -0.841 0.000 1.019 331 K CB 0.086 32.273 32.500 -0.521 0.000 0.918 331 K HN 0.222 nan 8.250 nan 0.000 0.476 332 P HA 0.037 nan 4.420 nan 0.000 0.271 332 P C -0.265 176.963 177.300 -0.119 0.000 1.218 332 P CA -0.296 62.667 63.100 -0.229 0.000 0.780 332 P CB 0.673 32.331 31.700 -0.070 0.000 0.901 333 D N 0.837 121.196 120.400 -0.067 0.000 2.228 333 D HA -0.189 4.451 4.640 0.000 0.000 0.203 333 D C 1.379 177.659 176.300 -0.033 0.000 0.988 333 D CA 1.186 55.158 54.000 -0.046 0.000 0.864 333 D CB -0.460 40.319 40.800 -0.034 0.000 0.928 333 D HN 0.400 nan 8.370 nan 0.000 0.469 334 F N 0.123 119.951 119.950 -0.203 0.000 2.216 334 F HA -0.232 4.295 4.527 0.000 0.000 0.300 334 F C 1.386 176.921 175.800 -0.442 0.000 1.085 334 F CA 1.197 58.998 58.000 -0.332 0.000 1.326 334 F CB -0.187 38.552 39.000 -0.435 0.000 1.027 334 F HN -0.048 nan 8.300 nan 0.000 0.497 335 Y N 0.382 120.736 120.300 0.091 0.000 2.461 335 Y HA 0.235 4.785 4.550 0.000 0.000 0.277 335 Y C 0.780 176.660 175.900 -0.033 0.000 1.182 335 Y CA -0.198 57.926 58.100 0.040 0.000 1.276 335 Y CB -0.443 38.054 38.460 0.061 0.000 1.087 335 Y HN -0.111 nan 8.280 nan 0.000 0.519 336 K N 0.000 120.399 120.400 -0.001 0.000 2.780 336 K HA 0.000 4.320 4.320 0.000 0.000 0.191 336 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 336 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543