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 2ntj_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 G N -0.127 108.692 108.800 0.031 0.000 4.079 3 G HA2 0.563 4.525 3.960 0.003 0.000 0.271 3 G HA3 0.563 4.525 3.960 0.003 0.000 0.271 3 G C -0.003 174.922 174.900 0.041 0.000 1.144 3 G CA 0.692 45.811 45.100 0.031 0.000 0.700 3 G HN 0.963 nan 8.290 nan 0.000 0.500 4 L N -0.716 120.549 121.223 0.070 0.000 1.740 4 L HA -0.118 4.224 4.340 0.003 0.000 0.501 4 L C -0.134 176.802 176.870 0.110 0.000 0.737 4 L CA 0.509 55.411 54.840 0.104 0.000 2.978 4 L CB -0.744 41.360 42.059 0.075 0.000 0.863 4 L HN 0.338 nan 8.230 nan 0.000 0.703 5 L N 1.836 123.101 121.223 0.071 0.000 2.741 5 L HA 0.316 4.658 4.340 0.003 0.000 0.237 5 L C 0.191 177.087 176.870 0.042 0.000 1.178 5 L CA 0.422 55.296 54.840 0.056 0.000 0.973 5 L CB -0.893 41.191 42.059 0.042 0.000 1.255 5 L HN 0.211 nan 8.230 nan 0.000 0.498 6 D N 1.150 121.578 120.400 0.047 0.000 2.661 6 D HA 0.233 4.875 4.640 0.003 0.000 0.244 6 D C 1.511 177.828 176.300 0.029 0.000 1.196 6 D CA 1.535 55.557 54.000 0.036 0.000 0.881 6 D CB 0.302 41.129 40.800 0.044 0.000 1.141 6 D HN 0.476 nan 8.370 nan 0.000 0.530 7 G N 3.271 112.082 108.800 0.019 0.000 2.175 7 G HA2 -0.282 3.680 3.960 0.003 0.000 0.244 7 G HA3 -0.282 3.680 3.960 0.003 0.000 0.244 7 G C 0.386 175.292 174.900 0.011 0.000 0.982 7 G CA 0.242 45.350 45.100 0.014 0.000 0.641 7 G HN 0.573 nan 8.290 nan 0.000 0.527 8 K N 0.351 120.758 120.400 0.013 0.000 2.130 8 K HA 0.616 4.938 4.320 0.003 0.000 0.268 8 K C 0.368 176.972 176.600 0.007 0.000 0.983 8 K CA -0.590 55.704 56.287 0.011 0.000 0.893 8 K CB 0.995 33.505 32.500 0.016 0.000 1.066 8 K HN 0.152 nan 8.250 nan 0.000 0.450 9 R N 2.862 123.364 120.500 0.003 0.000 2.295 9 R HA 0.470 4.812 4.340 0.003 0.000 0.324 9 R C -0.736 175.564 176.300 -0.000 0.000 0.968 9 R CA -0.429 55.672 56.100 0.000 0.000 0.837 9 R CB 0.720 31.018 30.300 -0.002 0.000 1.133 9 R HN 0.490 nan 8.270 nan 0.000 0.450 10 I N 4.010 124.580 120.570 -0.000 0.000 2.534 10 I HA 0.250 4.422 4.170 0.003 0.000 0.288 10 I C -0.741 175.376 176.117 0.001 0.000 1.077 10 I CA -0.773 60.528 61.300 0.002 0.000 1.051 10 I CB 2.248 40.253 38.000 0.008 0.000 1.234 10 I HN 0.398 nan 8.210 nan 0.000 0.425 11 L N 7.452 128.676 121.223 0.001 0.000 2.326 11 L HA 0.620 4.962 4.340 0.003 0.000 0.278 11 L C -1.033 175.845 176.870 0.014 0.000 1.092 11 L CA -0.295 54.547 54.840 0.003 0.000 0.810 11 L CB 1.043 43.101 42.059 -0.001 0.000 1.153 11 L HN 0.376 nan 8.230 nan 0.000 0.439 12 V N 4.389 124.311 119.914 0.014 0.000 2.482 12 V HA 0.432 4.554 4.120 0.003 0.000 0.295 12 V C -0.079 176.028 176.094 0.022 0.000 1.026 12 V CA -0.446 61.867 62.300 0.022 0.000 0.856 12 V CB 1.679 33.510 31.823 0.014 0.000 1.001 12 V HN 0.919 nan 8.190 nan 0.000 0.424 13 S N 2.622 118.334 115.700 0.019 0.000 2.722 13 S HA 0.856 5.328 4.470 0.003 0.000 0.292 13 S C 0.874 175.478 174.600 0.007 0.000 1.135 13 S CA 0.134 58.335 58.200 0.003 0.000 1.003 13 S CB 1.728 64.905 63.200 -0.038 0.000 1.067 13 S HN 2.253 nan 8.310 nan 0.000 0.546 14 G N -0.107 108.699 108.800 0.010 0.000 2.144 14 G HA2 -0.166 3.796 3.960 0.003 0.000 0.218 14 G HA3 -0.166 3.796 3.960 0.003 0.000 0.218 14 G C -0.097 174.849 174.900 0.076 0.000 0.988 14 G CA -0.167 44.946 45.100 0.021 0.000 0.659 14 G HN 0.770 nan 8.290 nan 0.000 0.522 15 I N 0.853 121.479 120.570 0.093 0.000 2.379 15 I HA 0.330 4.502 4.170 0.003 0.000 0.290 15 I C 1.367 177.552 176.117 0.113 0.000 1.063 15 I CA -0.223 61.154 61.300 0.129 0.000 1.351 15 I CB 1.019 39.112 38.000 0.156 0.000 1.410 15 I HN 0.111 nan 8.210 nan 0.000 0.505 16 I N 4.995 125.626 120.570 0.102 0.000 3.812 16 I HA 0.056 4.228 4.170 0.003 0.000 0.292 16 I C 1.014 177.151 176.117 0.034 0.000 1.206 16 I CA 0.943 62.292 61.300 0.082 0.000 1.370 16 I CB 0.681 38.743 38.000 0.104 0.000 1.328 16 I HN 0.675 nan 8.210 nan 0.000 0.453 17 T N -2.456 112.100 114.554 0.004 0.000 2.888 17 T HA 0.326 4.678 4.350 0.003 0.000 0.288 17 T C 0.471 175.028 174.700 -0.237 0.000 1.063 17 T CA 0.121 62.173 62.100 -0.081 0.000 1.010 17 T CB 1.235 70.071 68.868 -0.053 0.000 1.214 17 T HN 0.204 nan 8.240 nan 0.000 0.533 18 D N 0.167 120.315 120.400 -0.419 0.000 2.350 18 D HA -0.081 4.562 4.640 0.003 0.000 0.216 18 D C 1.902 177.886 176.300 -0.526 0.000 0.968 18 D CA 1.140 54.581 54.000 -0.932 0.000 0.894 18 D CB -0.312 40.010 40.800 -0.797 0.000 0.909 18 D HN 0.522 nan 8.370 nan 0.000 0.520 19 S N -1.021 114.581 115.700 -0.163 0.000 2.496 19 S HA 0.051 4.523 4.470 0.003 0.000 0.224 19 S C 0.986 175.684 174.600 0.163 0.000 0.996 19 S CA -0.491 57.741 58.200 0.052 0.000 0.927 19 S CB -0.499 62.716 63.200 0.025 0.000 0.774 19 S HN 0.070 nan 8.310 nan 0.000 0.524 20 S N 1.579 117.352 115.700 0.122 0.000 2.599 20 S HA 0.123 4.595 4.470 0.003 0.000 0.303 20 S C 1.216 176.001 174.600 0.308 0.000 1.267 20 S CA -0.062 58.250 58.200 0.188 0.000 1.055 20 S CB 0.061 63.365 63.200 0.173 0.000 0.790 20 S HN 0.447 nan 8.310 nan 0.000 0.500 21 I N 2.787 123.495 120.570 0.231 0.000 2.226 21 I HA -0.235 3.938 4.170 0.003 0.000 0.245 21 I C 2.477 178.737 176.117 0.239 0.000 1.100 21 I CA 1.386 62.828 61.300 0.236 0.000 1.374 21 I CB -0.486 37.603 38.000 0.148 0.000 1.057 21 I HN 0.814 nan 8.210 nan 0.000 0.413 22 A N 0.514 123.444 122.820 0.184 0.000 1.986 22 A HA -0.296 4.026 4.320 0.003 0.000 0.220 22 A C 2.222 179.890 177.584 0.141 0.000 1.171 22 A CA 1.709 53.830 52.037 0.140 0.000 0.640 22 A CB -1.043 18.026 19.000 0.114 0.000 0.811 22 A HN 0.490 nan 8.150 nan 0.000 0.451 23 F N 0.275 120.247 119.950 0.037 0.000 2.102 23 F HA -0.198 4.331 4.527 0.002 0.000 0.298 23 F C 2.523 178.250 175.800 -0.122 0.000 1.105 23 F CA 2.223 60.183 58.000 -0.066 0.000 1.239 23 F CB -0.328 38.591 39.000 -0.135 0.000 0.991 23 F HN 0.403 nan 8.300 nan 0.000 0.474 24 H N -0.232 118.906 119.070 0.115 0.000 2.428 24 H HA -0.092 4.467 4.556 0.005 0.000 0.296 24 H C 2.411 177.719 175.328 -0.033 0.000 1.062 24 H CA 1.389 57.447 56.048 0.016 0.000 1.350 24 H CB -0.161 29.655 29.762 0.091 0.000 1.403 24 H HN 0.236 nan 8.280 nan 0.000 0.533 25 I N 1.317 121.952 120.570 0.109 0.000 2.118 25 I HA -0.259 3.913 4.170 0.003 0.000 0.241 25 I C 2.773 178.880 176.117 -0.016 0.000 1.070 25 I CA 1.295 62.627 61.300 0.054 0.000 1.327 25 I CB -1.322 36.714 38.000 0.060 0.000 1.034 25 I HN 0.149 nan 8.210 nan 0.000 0.405 26 A N 0.481 123.251 122.820 -0.082 0.000 1.873 26 A HA -0.213 4.109 4.320 0.003 0.000 0.215 26 A C 2.558 180.036 177.584 -0.177 0.000 1.186 26 A CA 1.615 53.574 52.037 -0.130 0.000 0.616 26 A CB -0.661 18.236 19.000 -0.171 0.000 0.823 26 A HN 0.372 nan 8.150 nan 0.000 0.442 27 R N -0.162 120.162 120.500 -0.294 0.000 2.097 27 R HA -0.150 4.192 4.340 0.003 0.000 0.236 27 R C 1.924 178.157 176.300 -0.113 0.000 1.135 27 R CA 2.267 58.211 56.100 -0.260 0.000 0.934 27 R CB -0.636 29.450 30.300 -0.357 0.000 0.846 27 R HN 0.265 nan 8.270 nan 0.000 0.431 28 V N 1.271 121.149 119.914 -0.060 0.000 2.332 28 V HA -0.254 3.868 4.120 0.003 0.000 0.248 28 V C 2.568 178.654 176.094 -0.013 0.000 1.055 28 V CA 1.944 64.236 62.300 -0.013 0.000 1.038 28 V CB -0.891 30.945 31.823 0.021 0.000 0.651 28 V HN 0.609 nan 8.190 nan 0.000 0.450 29 A N -1.024 121.784 122.820 -0.020 0.000 1.933 29 A HA -0.287 4.035 4.320 0.003 0.000 0.218 29 A C 2.203 179.777 177.584 -0.016 0.000 1.175 29 A CA 2.007 54.039 52.037 -0.009 0.000 0.628 29 A CB -0.417 18.577 19.000 -0.010 0.000 0.814 29 A HN 0.622 nan 8.150 nan 0.000 0.444 30 Q N -0.943 118.835 119.800 -0.038 0.000 2.137 30 Q HA -0.113 4.229 4.340 0.003 0.000 0.198 30 Q C 1.923 177.908 176.000 -0.026 0.000 0.960 30 Q CA 1.155 56.937 55.803 -0.036 0.000 0.847 30 Q CB -0.082 28.621 28.738 -0.058 0.000 0.915 30 Q HN 0.764 nan 8.270 nan 0.000 0.448 31 E N 0.363 120.546 120.200 -0.028 0.000 2.130 31 E HA -0.202 4.150 4.350 0.003 0.000 0.196 31 E C 1.513 178.111 176.600 -0.004 0.000 0.998 31 E CA 0.869 57.260 56.400 -0.015 0.000 0.806 31 E CB 0.156 29.848 29.700 -0.013 0.000 0.738 31 E HN 0.224 nan 8.360 nan 0.000 0.459 32 Q N -0.962 118.839 119.800 0.002 0.000 2.320 32 Q HA 0.116 4.458 4.340 0.003 0.000 0.201 32 Q C 0.858 176.868 176.000 0.017 0.000 0.910 32 Q CA 0.717 56.528 55.803 0.014 0.000 0.946 32 Q CB 1.336 30.088 28.738 0.024 0.000 1.062 32 Q HN 0.400 nan 8.270 nan 0.000 0.503 33 G N 0.084 108.889 108.800 0.008 0.000 2.138 33 G HA2 -0.174 3.788 3.960 0.003 0.000 0.193 33 G HA3 -0.174 3.788 3.960 0.003 0.000 0.193 33 G C 0.139 175.044 174.900 0.008 0.000 0.998 33 G CA -0.055 45.051 45.100 0.009 0.000 0.668 33 G HN 0.517 nan 8.290 nan 0.000 0.516 34 A N -0.017 122.805 122.820 0.004 0.000 2.327 34 A HA 0.735 5.057 4.320 0.003 0.000 0.283 34 A C 0.471 178.052 177.584 -0.005 0.000 1.127 34 A CA 0.363 52.402 52.037 0.003 0.000 0.810 34 A CB 0.733 19.735 19.000 0.004 0.000 1.066 34 A HN 0.869 nan 8.150 nan 0.000 0.492 35 Q N 2.732 122.530 119.800 -0.003 0.000 2.294 35 Q HA 0.521 4.863 4.340 0.003 0.000 0.257 35 Q C -1.463 174.532 176.000 -0.008 0.000 0.955 35 Q CA -0.203 55.597 55.803 -0.006 0.000 0.936 35 Q CB 0.430 29.166 28.738 -0.004 0.000 1.188 35 Q HN 0.702 nan 8.270 nan 0.000 0.420 36 L N 3.971 125.187 121.223 -0.012 0.000 2.325 36 L HA 0.569 4.911 4.340 0.003 0.000 0.278 36 L C -0.592 176.272 176.870 -0.010 0.000 1.023 36 L CA -1.218 53.614 54.840 -0.013 0.000 0.811 36 L CB 1.891 43.937 42.059 -0.022 0.000 1.249 36 L HN 0.469 nan 8.230 nan 0.000 0.431 37 V N 3.867 123.777 119.914 -0.007 0.000 2.435 37 V HA 0.456 4.578 4.120 0.003 0.000 0.290 37 V C 0.209 176.302 176.094 -0.001 0.000 1.030 37 V CA -0.535 61.762 62.300 -0.005 0.000 0.881 37 V CB 1.849 33.669 31.823 -0.005 0.000 0.983 37 V HN 0.516 nan 8.190 nan 0.000 0.445 38 L N 3.080 124.304 121.223 0.002 0.000 2.358 38 L HA 0.752 5.094 4.340 0.003 0.000 0.268 38 L C 0.121 177.001 176.870 0.016 0.000 1.032 38 L CA -0.312 54.534 54.840 0.011 0.000 0.805 38 L CB 2.083 44.151 42.059 0.015 0.000 1.253 38 L HN 0.580 nan 8.230 nan 0.000 0.452 39 T N 0.200 114.769 114.554 0.026 0.000 2.916 39 T HA 0.696 5.048 4.350 0.003 0.000 0.298 39 T C -0.407 174.327 174.700 0.055 0.000 1.031 39 T CA -0.515 61.605 62.100 0.033 0.000 0.993 39 T CB 2.078 70.961 68.868 0.025 0.000 1.045 39 T HN 0.863 nan 8.240 nan 0.000 0.454 40 G N 0.945 109.792 108.800 0.078 0.000 2.695 40 G HA2 0.612 4.574 3.960 0.003 0.000 0.290 40 G HA3 0.612 4.574 3.960 0.003 0.000 0.290 40 G C -0.712 174.308 174.900 0.200 0.000 1.410 40 G CA -0.561 44.610 45.100 0.119 0.000 0.844 40 G HN 0.496 nan 8.290 nan 0.000 0.478 41 F N 0.293 120.252 119.950 0.014 0.000 2.384 41 F HA 0.275 4.804 4.527 0.003 0.000 0.244 41 F C 1.742 177.552 175.800 0.015 0.000 1.105 41 F CA 1.812 59.819 58.000 0.011 0.000 1.005 41 F CB 0.390 39.383 39.000 -0.011 0.000 1.097 41 F HN 0.442 nan 8.300 nan 0.000 0.619 42 D N -0.800 119.251 120.400 -0.581 0.000 2.486 42 D HA 0.061 4.703 4.640 0.003 0.000 0.243 42 D C 0.375 176.513 176.300 -0.270 0.000 1.146 42 D CA 0.000 53.662 54.000 -0.563 0.000 0.821 42 D CB -0.215 40.029 40.800 -0.927 0.000 1.201 42 D HN 0.269 nan 8.370 nan 0.000 0.525 43 R N 1.403 121.802 120.500 -0.167 0.000 4.231 43 R HA 0.275 4.617 4.340 0.003 0.000 0.250 43 R C 1.323 177.601 176.300 -0.037 0.000 1.600 43 R CA -0.360 55.691 56.100 -0.081 0.000 1.523 43 R CB 0.406 30.678 30.300 -0.047 0.000 1.422 43 R HN 0.056 nan 8.270 nan 0.000 0.759 44 L N 0.314 121.512 121.223 -0.042 0.000 2.042 44 L HA -0.208 4.134 4.340 0.003 0.000 0.210 44 L C 2.115 178.978 176.870 -0.012 0.000 1.076 44 L CA 1.694 56.524 54.840 -0.017 0.000 0.749 44 L CB -0.512 41.533 42.059 -0.023 0.000 0.893 44 L HN 0.411 nan 8.230 nan 0.000 0.432 45 R N -0.019 120.469 120.500 -0.021 0.000 2.103 45 R HA -0.198 4.144 4.340 0.003 0.000 0.234 45 R C 2.199 178.493 176.300 -0.009 0.000 1.132 45 R CA 1.221 57.311 56.100 -0.016 0.000 0.925 45 R CB -1.308 28.979 30.300 -0.021 0.000 0.842 45 R HN 0.302 nan 8.270 nan 0.000 0.430 46 L N 1.272 122.488 121.223 -0.011 0.000 2.012 46 L HA -0.164 4.178 4.340 0.003 0.000 0.210 46 L C 2.240 179.112 176.870 0.004 0.000 1.073 46 L CA 1.902 56.738 54.840 -0.007 0.000 0.748 46 L CB -0.373 41.681 42.059 -0.009 0.000 0.891 46 L HN 0.267 nan 8.230 nan 0.000 0.431 47 I N -2.806 117.773 120.570 0.015 0.000 2.500 47 I HA -0.246 3.926 4.170 0.003 0.000 0.252 47 I C 2.330 178.472 176.117 0.041 0.000 1.142 47 I CA 1.126 62.447 61.300 0.035 0.000 1.451 47 I CB -0.631 37.402 38.000 0.055 0.000 1.093 47 I HN 0.333 nan 8.210 nan 0.000 0.430 48 Q N 1.798 121.614 119.800 0.027 0.000 2.112 48 Q HA -0.232 4.110 4.340 0.003 0.000 0.206 48 Q C 2.503 178.520 176.000 0.028 0.000 0.987 48 Q CA 2.029 57.846 55.803 0.025 0.000 0.858 48 Q CB -0.373 28.372 28.738 0.011 0.000 0.905 48 Q HN 0.429 nan 8.270 nan 0.000 0.420 49 R N -0.374 120.137 120.500 0.019 0.000 2.096 49 R HA -0.097 4.245 4.340 0.003 0.000 0.235 49 R C 1.969 178.285 176.300 0.027 0.000 1.127 49 R CA 1.350 57.459 56.100 0.016 0.000 0.968 49 R CB -0.218 30.084 30.300 0.003 0.000 0.861 49 R HN 0.377 nan 8.270 nan 0.000 0.440 50 I N 0.073 120.662 120.570 0.031 0.000 2.315 50 I HA -0.197 3.975 4.170 0.003 0.000 0.248 50 I C 2.145 178.361 176.117 0.165 0.000 1.117 50 I CA 1.371 62.699 61.300 0.046 0.000 1.404 50 I CB -1.430 36.574 38.000 0.007 0.000 1.071 50 I HN 0.114 nan 8.210 nan 0.000 0.419 51 T N 1.079 115.712 114.554 0.132 0.000 2.833 51 T HA -0.141 4.211 4.350 0.003 0.000 0.269 51 T C 1.283 176.037 174.700 0.090 0.000 1.054 51 T CA 1.358 63.534 62.100 0.126 0.000 1.135 51 T CB -0.179 68.732 68.868 0.072 0.000 0.869 51 T HN 0.363 nan 8.240 nan 0.000 0.466 52 D N 0.752 121.194 120.400 0.070 0.000 2.363 52 D HA 0.018 4.660 4.640 0.003 0.000 0.220 52 D C 1.880 178.213 176.300 0.055 0.000 0.994 52 D CA 0.336 54.363 54.000 0.045 0.000 0.890 52 D CB -0.092 40.726 40.800 0.030 0.000 0.906 52 D HN 0.377 nan 8.370 nan 0.000 0.530 53 R N 0.225 120.786 120.500 0.101 0.000 2.323 53 R HA 0.151 4.493 4.340 0.003 0.000 0.198 53 R C 0.926 177.295 176.300 0.115 0.000 0.988 53 R CA 0.010 56.185 56.100 0.126 0.000 1.041 53 R CB 0.307 30.716 30.300 0.181 0.000 0.926 53 R HN 0.156 nan 8.270 nan 0.000 0.476 54 L N 1.142 122.389 121.223 0.039 0.000 2.453 54 L HA 0.114 4.456 4.340 0.003 0.000 0.261 54 L C -1.185 175.652 176.870 -0.056 0.000 1.179 54 L CA -1.660 53.123 54.840 -0.096 0.000 0.813 54 L CB 0.479 42.441 42.059 -0.161 0.000 1.110 54 L HN -0.191 nan 8.230 nan 0.000 0.466 55 P HA -0.074 nan 4.420 nan 0.000 0.221 55 P C -0.337 176.944 177.300 -0.032 0.000 1.145 55 P CA 0.830 63.904 63.100 -0.044 0.000 0.795 55 P CB 0.305 31.974 31.700 -0.051 0.000 0.775 56 A N -1.946 120.851 122.820 -0.039 0.000 2.564 56 A HA 0.642 4.964 4.320 0.003 0.000 0.288 56 A C -1.032 176.539 177.584 -0.023 0.000 1.164 56 A CA -0.674 51.348 52.037 -0.026 0.000 0.712 56 A CB 1.006 19.991 19.000 -0.025 0.000 1.303 56 A HN -0.264 nan 8.150 nan 0.000 0.418 57 K N -0.088 120.304 120.400 -0.015 0.000 2.174 57 K HA 0.733 5.055 4.320 0.003 0.000 0.275 57 K C -0.413 176.179 176.600 -0.012 0.000 1.015 57 K CA 0.571 56.852 56.287 -0.010 0.000 0.933 57 K CB 1.639 34.135 32.500 -0.006 0.000 1.025 57 K HN 1.117 nan 8.250 nan 0.000 0.463 58 A N 3.249 126.063 122.820 -0.010 0.000 2.488 58 A HA 0.548 4.870 4.320 0.003 0.000 0.295 58 A C -2.722 174.859 177.584 -0.005 0.000 1.045 58 A CA -1.586 50.446 52.037 -0.010 0.000 0.703 58 A CB 0.670 19.661 19.000 -0.016 0.000 1.271 58 A HN 0.505 nan 8.150 nan 0.000 0.400 59 P HA 0.357 nan 4.420 nan 0.000 0.267 59 P C -0.862 176.437 177.300 -0.002 0.000 1.200 59 P CA -0.058 63.039 63.100 -0.005 0.000 0.772 59 P CB 0.428 32.123 31.700 -0.007 0.000 0.855 60 L N 3.789 125.011 121.223 -0.001 0.000 2.349 60 L HA 0.452 4.794 4.340 0.003 0.000 0.278 60 L C -1.354 175.514 176.870 -0.002 0.000 0.996 60 L CA -0.296 54.546 54.840 0.004 0.000 0.825 60 L CB 0.687 42.752 42.059 0.010 0.000 1.243 60 L HN 0.193 nan 8.230 nan 0.000 0.412 61 L N 2.914 124.136 121.223 -0.001 0.000 2.322 61 L HA 0.604 4.946 4.340 0.003 0.000 0.269 61 L C -0.027 176.839 176.870 -0.007 0.000 1.012 61 L CA -0.850 53.982 54.840 -0.014 0.000 0.815 61 L CB 1.804 43.851 42.059 -0.019 0.000 1.295 61 L HN 0.601 nan 8.230 nan 0.000 0.438 62 E N 1.815 121.991 120.200 -0.040 0.000 2.259 62 E HA 0.412 4.764 4.350 0.003 0.000 0.281 62 E C -1.511 175.090 176.600 0.001 0.000 1.027 62 E CA -0.594 55.792 56.400 -0.024 0.000 0.838 62 E CB 1.436 31.075 29.700 -0.102 0.000 1.066 62 E HN 0.394 nan 8.360 nan 0.000 0.401 63 L N 5.432 126.749 121.223 0.157 0.000 2.518 63 L HA 0.291 4.633 4.340 0.003 0.000 0.262 63 L C -1.463 175.610 176.870 0.340 0.000 0.982 63 L CA -0.536 54.452 54.840 0.246 0.000 0.873 63 L CB 1.625 43.755 42.059 0.117 0.000 1.198 63 L HN 0.404 nan 8.230 nan 0.000 0.427 64 D N 3.598 124.301 120.400 0.505 0.000 2.339 64 D HA 0.071 4.713 4.640 0.003 0.000 0.241 64 D C 0.883 177.167 176.300 -0.026 0.000 1.183 64 D CA 0.114 54.224 54.000 0.183 0.000 0.859 64 D CB 1.941 42.748 40.800 0.012 0.000 1.067 64 D HN 0.397 nan 8.370 nan 0.000 0.484 65 V N 4.364 124.207 119.914 -0.118 0.000 2.913 65 V HA -0.147 3.975 4.120 0.003 0.000 0.260 65 V C 1.896 177.912 176.094 -0.130 0.000 1.098 65 V CA 1.533 63.783 62.300 -0.083 0.000 1.121 65 V CB -0.201 31.571 31.823 -0.085 0.000 0.714 65 V HN 0.593 nan 8.190 nan 0.000 0.487 66 Q N -0.399 119.237 119.800 -0.274 0.000 2.444 66 Q HA 0.051 4.393 4.340 0.003 0.000 0.206 66 Q C 0.639 176.545 176.000 -0.157 0.000 0.948 66 Q CA -0.006 55.583 55.803 -0.356 0.000 0.946 66 Q CB 0.053 28.534 28.738 -0.428 0.000 1.027 66 Q HN 0.489 nan 8.270 nan 0.000 0.513 67 N N 1.116 119.715 118.700 -0.168 0.000 2.457 67 N HA 0.003 4.745 4.740 0.003 0.000 0.250 67 N C 0.211 175.685 175.510 -0.059 0.000 0.982 67 N CA 0.174 53.098 53.050 -0.211 0.000 0.941 67 N CB 1.573 39.664 38.487 -0.660 0.000 1.120 67 N HN -0.033 nan 8.380 nan 0.000 0.505 68 E N 2.713 122.915 120.200 0.003 0.000 2.150 68 E HA -0.130 4.222 4.350 0.003 0.000 0.193 68 E C 1.000 177.642 176.600 0.069 0.000 0.985 68 E CA 1.378 57.812 56.400 0.056 0.000 0.814 68 E CB 0.293 30.027 29.700 0.057 0.000 0.752 68 E HN 0.674 nan 8.360 nan 0.000 0.466 69 E N -1.073 119.171 120.200 0.073 0.000 2.031 69 E HA -0.198 4.154 4.350 0.003 0.000 0.193 69 E C 1.910 178.632 176.600 0.202 0.000 0.994 69 E CA 1.329 57.805 56.400 0.127 0.000 0.800 69 E CB -0.136 29.652 29.700 0.146 0.000 0.752 69 E HN 0.370 nan 8.360 nan 0.000 0.447 70 H N 0.457 119.543 119.070 0.027 0.000 2.265 70 H HA -0.175 4.383 4.556 0.003 0.000 0.293 70 H C 2.183 177.524 175.328 0.023 0.000 1.089 70 H CA 1.409 57.473 56.048 0.026 0.000 1.244 70 H CB -0.715 29.068 29.762 0.035 0.000 1.355 70 H HN 0.114 nan 8.280 nan 0.000 0.485 71 L N -0.250 121.075 121.223 0.169 0.000 2.043 71 L HA -0.225 4.117 4.340 0.003 0.000 0.212 71 L C 2.658 179.566 176.870 0.063 0.000 1.075 71 L CA 1.249 56.145 54.840 0.093 0.000 0.752 71 L CB -0.581 41.526 42.059 0.081 0.000 0.891 71 L HN 0.319 nan 8.230 nan 0.000 0.432 72 A N -0.617 122.244 122.820 0.068 0.000 2.067 72 A HA -0.147 4.175 4.320 0.003 0.000 0.219 72 A C 2.319 179.923 177.584 0.034 0.000 1.158 72 A CA 1.759 53.824 52.037 0.046 0.000 0.661 72 A CB -0.389 18.640 19.000 0.048 0.000 0.801 72 A HN 0.530 nan 8.150 nan 0.000 0.452 73 S N -1.460 114.263 115.700 0.037 0.000 2.539 73 S HA 0.245 4.717 4.470 0.003 0.000 0.221 73 S C 1.565 176.168 174.600 0.005 0.000 0.987 73 S CA 0.133 58.343 58.200 0.017 0.000 0.929 73 S CB -0.236 62.969 63.200 0.010 0.000 0.832 73 S HN 0.388 nan 8.310 nan 0.000 0.492 74 L N 1.415 122.646 121.223 0.013 0.000 2.046 74 L HA -0.070 4.272 4.340 0.003 0.000 0.208 74 L C 2.809 179.675 176.870 -0.006 0.000 1.077 74 L CA 1.872 56.714 54.840 0.004 0.000 0.747 74 L CB -0.911 41.157 42.059 0.015 0.000 0.896 74 L HN 0.522 nan 8.230 nan 0.000 0.432 75 A N -0.430 122.386 122.820 -0.007 0.000 1.972 75 A HA -0.132 4.190 4.320 0.003 0.000 0.219 75 A C 2.244 179.822 177.584 -0.009 0.000 1.169 75 A CA 1.601 53.631 52.037 -0.013 0.000 0.635 75 A CB -1.013 17.978 19.000 -0.015 0.000 0.810 75 A HN 0.534 nan 8.150 nan 0.000 0.446 76 G N -0.677 108.119 108.800 -0.006 0.000 2.396 76 G HA2 -0.140 3.822 3.960 0.003 0.000 0.214 76 G HA3 -0.140 3.822 3.960 0.003 0.000 0.214 76 G C 1.739 176.633 174.900 -0.009 0.000 1.166 76 G CA 0.620 45.717 45.100 -0.005 0.000 0.793 76 G HN 0.543 nan 8.290 nan 0.000 0.533 77 R N -0.095 120.397 120.500 -0.013 0.000 2.115 77 R HA 0.010 4.352 4.340 0.003 0.000 0.230 77 R C 2.539 178.829 176.300 -0.016 0.000 1.111 77 R CA 0.896 56.985 56.100 -0.019 0.000 0.976 77 R CB -0.436 29.846 30.300 -0.029 0.000 0.870 77 R HN 0.286 nan 8.270 nan 0.000 0.445 78 V N 0.654 120.559 119.914 -0.014 0.000 2.427 78 V HA -0.199 3.923 4.120 0.003 0.000 0.248 78 V C 2.065 178.153 176.094 -0.010 0.000 1.051 78 V CA 2.078 64.371 62.300 -0.012 0.000 1.048 78 V CB -0.420 31.395 31.823 -0.013 0.000 0.666 78 V HN 0.395 nan 8.190 nan 0.000 0.456 79 T N -0.666 113.882 114.554 -0.009 0.000 2.788 79 T HA -0.153 4.199 4.350 0.003 0.000 0.268 79 T C 1.845 176.542 174.700 -0.006 0.000 1.044 79 T CA 1.178 63.274 62.100 -0.007 0.000 1.139 79 T CB -0.218 68.647 68.868 -0.005 0.000 0.867 79 T HN 0.370 nan 8.240 nan 0.000 0.454 80 E N 1.337 121.533 120.200 -0.007 0.000 2.150 80 E HA 0.060 4.412 4.350 0.003 0.000 0.193 80 E C 2.394 178.989 176.600 -0.008 0.000 0.985 80 E CA 0.919 57.315 56.400 -0.007 0.000 0.814 80 E CB -0.478 29.216 29.700 -0.009 0.000 0.752 80 E HN 0.548 nan 8.360 nan 0.000 0.466 81 A N 0.938 123.752 122.820 -0.009 0.000 2.016 81 A HA -0.028 4.294 4.320 0.003 0.000 0.217 81 A C 2.095 179.675 177.584 -0.007 0.000 1.162 81 A CA 1.014 53.046 52.037 -0.008 0.000 0.662 81 A CB -0.359 18.635 19.000 -0.009 0.000 0.812 81 A HN 0.358 nan 8.150 nan 0.000 0.450 82 I N -5.770 114.796 120.570 -0.006 0.000 4.288 82 I HA 0.549 4.721 4.170 0.003 0.000 0.331 82 I C 0.700 176.815 176.117 -0.004 0.000 1.322 82 I CA 0.278 61.575 61.300 -0.005 0.000 1.149 82 I CB 0.412 38.408 38.000 -0.005 0.000 1.112 82 I HN 0.332 nan 8.210 nan 0.000 0.403 83 G N 2.176 110.974 108.800 -0.004 0.000 3.055 83 G HA2 0.248 4.210 3.960 0.003 0.000 0.685 83 G HA3 0.248 4.210 3.960 0.003 0.000 0.685 83 G C -0.274 174.625 174.900 -0.002 0.000 1.212 83 G CA -0.524 44.574 45.100 -0.002 0.000 0.822 83 G HN 0.685 nan 8.290 nan 0.000 0.610 84 A N 0.678 123.497 122.820 -0.001 0.000 2.520 84 A HA 0.704 5.026 4.320 0.003 0.000 0.235 84 A C 2.084 179.668 177.584 0.001 0.000 1.065 84 A CA 2.208 54.245 52.037 0.000 0.000 0.764 84 A CB 0.143 19.143 19.000 0.000 0.000 1.002 84 A HN 2.990 nan 8.150 nan 0.000 0.502 85 G N 1.168 109.970 108.800 0.002 0.000 2.184 85 G HA2 -0.234 3.728 3.960 0.003 0.000 0.264 85 G HA3 -0.234 3.728 3.960 0.003 0.000 0.264 85 G C 0.113 175.015 174.900 0.003 0.000 0.975 85 G CA 0.423 45.525 45.100 0.003 0.000 0.642 85 G HN 0.876 nan 8.290 nan 0.000 0.536 86 N N 0.648 119.349 118.700 0.002 0.000 2.443 86 N HA 0.586 5.328 4.740 0.003 0.000 0.295 86 N C 0.053 175.564 175.510 0.001 0.000 1.076 86 N CA -0.202 52.849 53.050 0.001 0.000 0.919 86 N CB 1.411 39.898 38.487 -0.001 0.000 1.176 86 N HN 0.278 nan 8.380 nan 0.000 0.487 87 K N 0.928 121.328 120.400 0.001 0.000 2.313 87 K HA 0.531 4.853 4.320 0.003 0.000 0.235 87 K C -0.149 176.448 176.600 -0.006 0.000 1.035 87 K CA -0.759 55.527 56.287 -0.002 0.000 0.868 87 K CB 1.729 34.231 32.500 0.004 0.000 1.232 87 K HN 0.286 nan 8.250 nan 0.000 0.459 88 L N 1.201 122.417 121.223 -0.013 0.000 2.399 88 L HA 0.159 4.501 4.340 0.003 0.000 0.266 88 L C 0.812 177.674 176.870 -0.012 0.000 1.114 88 L CA -0.111 54.720 54.840 -0.014 0.000 0.804 88 L CB 0.611 42.656 42.059 -0.023 0.000 1.146 88 L HN 0.588 nan 8.230 nan 0.000 0.451 89 D N 0.829 121.225 120.400 -0.008 0.000 2.423 89 D HA 0.193 4.836 4.640 0.003 0.000 0.208 89 D C 0.501 176.798 176.300 -0.005 0.000 1.068 89 D CA 0.374 54.371 54.000 -0.006 0.000 0.860 89 D CB 1.373 42.172 40.800 -0.001 0.000 0.992 89 D HN 0.646 nan 8.370 nan 0.000 0.504 90 G N -0.051 108.746 108.800 -0.005 0.000 2.720 90 G HA2 0.501 4.463 3.960 0.003 0.000 0.295 90 G HA3 0.501 4.463 3.960 0.003 0.000 0.295 90 G C -1.654 173.246 174.900 0.001 0.000 1.437 90 G CA -0.361 44.740 45.100 0.002 0.000 0.886 90 G HN -0.076 nan 8.290 nan 0.000 0.509 91 V N 0.647 120.567 119.914 0.010 0.000 2.668 91 V HA 0.491 4.613 4.120 0.003 0.000 0.304 91 V C -0.525 175.604 176.094 0.059 0.000 1.071 91 V CA -0.686 61.624 62.300 0.017 0.000 0.894 91 V CB 1.856 33.669 31.823 -0.017 0.000 1.008 91 V HN 0.683 nan 8.190 nan 0.000 0.425 92 V N 4.501 124.459 119.914 0.073 0.000 2.347 92 V HA 0.401 4.523 4.120 0.003 0.000 0.280 92 V C -0.156 176.032 176.094 0.157 0.000 1.021 92 V CA -0.570 61.798 62.300 0.114 0.000 0.847 92 V CB 1.327 33.198 31.823 0.081 0.000 0.990 92 V HN 0.894 nan 8.190 nan 0.000 0.444 93 H N 4.099 123.245 119.070 0.125 0.000 2.597 93 H HA 0.395 4.953 4.556 0.003 0.000 0.303 93 H C -0.286 175.114 175.328 0.120 0.000 1.057 93 H CA -0.058 56.078 56.048 0.146 0.000 1.261 93 H CB 1.713 31.652 29.762 0.296 0.000 1.397 93 H HN 0.592 nan 8.280 nan 0.000 0.461 94 S N 6.738 122.402 115.700 -0.060 0.000 2.558 94 S HA 0.349 4.821 4.470 0.003 0.000 0.238 94 S C -0.442 174.112 174.600 -0.076 0.000 1.183 94 S CA -0.523 57.686 58.200 0.015 0.000 1.185 94 S CB -0.684 62.550 63.200 0.056 0.000 1.003 94 S HN 0.573 nan 8.310 nan 0.000 0.478 95 I N 1.498 121.911 120.570 -0.262 0.000 2.441 95 I HA 0.700 4.872 4.170 0.003 0.000 0.295 95 I C 0.486 176.620 176.117 0.029 0.000 0.994 95 I CA -0.565 60.620 61.300 -0.191 0.000 1.144 95 I CB 2.097 39.865 38.000 -0.386 0.000 1.314 95 I HN 0.388 nan 8.210 nan 0.000 0.445 96 G N 4.997 113.844 108.800 0.079 0.000 2.706 96 G HA2 0.752 4.714 3.960 0.003 0.000 0.297 96 G HA3 0.752 4.714 3.960 0.003 0.000 0.297 96 G C -1.956 173.081 174.900 0.230 0.000 1.403 96 G CA -0.451 44.743 45.100 0.157 0.000 0.954 96 G HN 0.407 nan 8.290 nan 0.000 0.500 97 F N 1.418 121.398 119.950 0.049 0.000 2.656 97 F HA 0.661 5.190 4.527 0.004 0.000 0.326 97 F C -1.598 174.239 175.800 0.062 0.000 1.109 97 F CA -0.912 57.110 58.000 0.036 0.000 1.086 97 F CB 2.134 41.117 39.000 -0.027 0.000 1.324 97 F HN 0.626 nan 8.300 nan 0.000 0.511 98 M N 8.695 127.927 119.600 -0.614 0.000 2.326 98 M HA 0.636 5.118 4.480 0.003 0.000 0.292 98 M C -2.803 172.993 176.300 -0.840 0.000 1.081 98 M CA -2.268 52.736 55.300 -0.492 0.000 0.919 98 M CB 2.096 34.639 32.600 -0.096 0.000 1.634 98 M HN 0.251 nan 8.290 nan 0.000 0.451 99 P HA 0.144 nan 4.420 nan 0.000 0.270 99 P C -0.087 177.089 177.300 -0.206 0.000 1.223 99 P CA -0.048 62.825 63.100 -0.379 0.000 0.785 99 P CB 0.468 32.131 31.700 -0.061 0.000 0.923 100 Q N 0.005 119.727 119.800 -0.130 0.000 2.197 100 Q HA -0.197 4.145 4.340 0.003 0.000 0.207 100 Q C 1.851 177.831 176.000 -0.033 0.000 0.984 100 Q CA 1.918 57.677 55.803 -0.074 0.000 0.869 100 Q CB -0.567 28.146 28.738 -0.042 0.000 0.906 100 Q HN 0.527 nan 8.270 nan 0.000 0.426 101 T N -0.790 113.749 114.554 -0.026 0.000 2.977 101 T HA -0.089 4.263 4.350 0.003 0.000 0.271 101 T C 1.410 176.130 174.700 0.032 0.000 1.105 101 T CA 1.242 63.341 62.100 -0.003 0.000 1.116 101 T CB -0.188 68.668 68.868 -0.019 0.000 0.878 101 T HN 0.497 nan 8.240 nan 0.000 0.509 102 G N -0.141 108.678 108.800 0.032 0.000 2.939 102 G HA2 0.322 4.285 3.960 0.003 0.000 0.210 102 G HA3 0.322 4.285 3.960 0.003 0.000 0.210 102 G C 0.371 175.400 174.900 0.215 0.000 1.160 102 G CA -0.232 44.974 45.100 0.176 0.000 0.770 102 G HN 0.413 nan 8.290 nan 0.000 0.543 103 M N -0.592 119.052 119.600 0.074 0.000 2.530 103 M HA 0.366 4.848 4.480 0.003 0.000 0.307 103 M C 1.585 177.863 176.300 -0.037 0.000 1.161 103 M CA -0.422 54.881 55.300 0.005 0.000 0.903 103 M CB 2.104 34.664 32.600 -0.066 0.000 1.711 103 M HN 0.120 nan 8.290 nan 0.000 0.451 104 G N 1.906 110.646 108.800 -0.100 0.000 4.582 104 G HA2 -0.319 3.643 3.960 0.003 0.000 0.234 104 G HA3 -0.319 3.643 3.960 0.003 0.000 0.234 104 G C 0.995 175.876 174.900 -0.031 0.000 1.027 104 G CA 2.026 47.077 45.100 -0.082 0.000 0.633 104 G HN 0.806 nan 8.290 nan 0.000 0.833 105 I N 0.335 120.891 120.570 -0.024 0.000 2.222 105 I HA -0.096 4.076 4.170 0.003 0.000 0.178 105 I C 1.145 177.275 176.117 0.022 0.000 1.004 105 I CA 0.772 62.070 61.300 -0.003 0.000 1.334 105 I CB -0.486 37.511 38.000 -0.005 0.000 1.097 105 I HN 0.115 nan 8.210 nan 0.000 0.406 106 N N 1.745 120.467 118.700 0.037 0.000 2.292 106 N HA 0.010 4.752 4.740 0.003 0.000 0.242 106 N C -2.293 173.268 175.510 0.085 0.000 1.243 106 N CA -0.385 52.701 53.050 0.060 0.000 0.851 106 N CB -0.295 38.232 38.487 0.066 0.000 1.093 106 N HN 0.259 nan 8.380 nan 0.000 0.450 107 P HA -0.041 nan 4.420 nan 0.000 0.268 107 P C 0.848 178.253 177.300 0.176 0.000 1.208 107 P CA -0.170 62.995 63.100 0.108 0.000 0.777 107 P CB 0.340 32.101 31.700 0.102 0.000 0.875 108 F N 2.036 121.964 119.950 -0.037 0.000 2.115 108 F HA -0.244 4.285 4.527 0.004 0.000 0.300 108 F C 1.640 177.618 175.800 0.297 0.000 1.092 108 F CA 1.793 59.794 58.000 0.003 0.000 1.245 108 F CB -0.566 38.243 39.000 -0.319 0.000 0.995 108 F HN 0.152 nan 8.300 nan 0.000 0.481 109 F N 0.413 120.509 119.950 0.242 0.000 2.604 109 F HA -0.057 4.472 4.527 0.004 0.000 0.298 109 F C 1.971 177.821 175.800 0.084 0.000 1.131 109 F CA 0.767 58.856 58.000 0.149 0.000 1.457 109 F CB -0.931 38.169 39.000 0.167 0.000 1.095 109 F HN 0.007 nan 8.300 nan 0.000 0.574 110 D N -0.074 120.475 120.400 0.248 0.000 2.339 110 D HA 0.134 4.776 4.640 0.003 0.000 0.217 110 D C 0.996 177.331 176.300 0.058 0.000 1.050 110 D CA 0.238 54.320 54.000 0.137 0.000 0.856 110 D CB -0.135 40.734 40.800 0.114 0.000 0.922 110 D HN 0.053 nan 8.370 nan 0.000 0.518 111 A N 2.231 125.071 122.820 0.033 0.000 2.451 111 A HA 0.379 4.701 4.320 0.003 0.000 0.266 111 A C -2.191 175.274 177.584 -0.198 0.000 1.119 111 A CA -0.869 51.094 52.037 -0.123 0.000 0.786 111 A CB 0.056 18.883 19.000 -0.288 0.000 1.061 111 A HN -0.079 nan 8.150 nan 0.000 0.503 112 P HA 0.122 nan 4.420 nan 0.000 0.274 112 P C 0.374 177.575 177.300 -0.165 0.000 1.231 112 P CA -0.264 62.771 63.100 -0.109 0.000 0.790 112 P CB 0.384 32.045 31.700 -0.066 0.000 0.951 113 Y N 2.385 122.550 120.300 -0.226 0.000 2.224 113 Y HA -0.190 4.362 4.550 0.003 0.000 0.289 113 Y C 2.293 178.083 175.900 -0.184 0.000 1.146 113 Y CA 2.065 60.014 58.100 -0.252 0.000 1.182 113 Y CB -1.002 37.347 38.460 -0.185 0.000 0.983 113 Y HN 0.416 nan 8.280 nan 0.000 0.524 114 A N -0.196 122.500 122.820 -0.208 0.000 2.024 114 A HA -0.195 4.127 4.320 0.003 0.000 0.220 114 A C 1.930 179.363 177.584 -0.251 0.000 1.164 114 A CA 2.023 53.917 52.037 -0.237 0.000 0.643 114 A CB -0.658 18.284 19.000 -0.096 0.000 0.806 114 A HN 0.502 nan 8.150 nan 0.000 0.451 115 D N -0.489 119.777 120.400 -0.224 0.000 2.091 115 D HA -0.062 4.580 4.640 0.003 0.000 0.199 115 D C 2.106 178.269 176.300 -0.228 0.000 0.980 115 D CA 1.332 55.234 54.000 -0.164 0.000 0.831 115 D CB -0.444 40.273 40.800 -0.139 0.000 0.987 115 D HN 0.180 nan 8.370 nan 0.000 0.460 116 V N 0.748 120.414 119.914 -0.413 0.000 2.407 116 V HA -0.218 3.904 4.120 0.003 0.000 0.248 116 V C 2.580 178.441 176.094 -0.388 0.000 1.055 116 V CA 1.790 63.819 62.300 -0.452 0.000 1.049 116 V CB -0.463 30.897 31.823 -0.772 0.000 0.662 116 V HN 0.173 nan 8.190 nan 0.000 0.455 117 S N -0.636 114.661 115.700 -0.672 0.000 2.356 117 S HA -0.279 4.193 4.470 0.003 0.000 0.223 117 S C 2.148 176.639 174.600 -0.181 0.000 1.032 117 S CA 2.178 60.034 58.200 -0.572 0.000 1.005 117 S CB -0.259 62.462 63.200 -0.798 0.000 0.867 117 S HN 0.610 nan 8.310 nan 0.000 0.449 118 K N 0.129 120.465 120.400 -0.107 0.000 2.032 118 K HA -0.084 4.238 4.320 0.003 0.000 0.209 118 K C 2.159 178.852 176.600 0.155 0.000 1.048 118 K CA 1.458 57.771 56.287 0.043 0.000 0.927 118 K CB -0.914 31.625 32.500 0.065 0.000 0.712 118 K HN 0.442 nan 8.250 nan 0.000 0.441 119 G N 1.577 110.472 108.800 0.158 0.000 2.491 119 G HA2 -0.275 3.687 3.960 0.003 0.000 0.218 119 G HA3 -0.275 3.687 3.960 0.003 0.000 0.218 119 G C 1.511 176.518 174.900 0.179 0.000 1.180 119 G CA 1.295 46.516 45.100 0.202 0.000 0.774 119 G HN 0.309 nan 8.290 nan 0.000 0.562 120 I N -0.191 120.451 120.570 0.119 0.000 2.286 120 I HA -0.188 3.984 4.170 0.003 0.000 0.248 120 I C 2.566 178.803 176.117 0.200 0.000 1.115 120 I CA 1.149 62.535 61.300 0.143 0.000 1.392 120 I CB -0.406 37.662 38.000 0.113 0.000 1.065 120 I HN 0.173 nan 8.210 nan 0.000 0.418 121 H N 1.682 120.780 119.070 0.046 0.000 2.289 121 H HA -0.169 4.389 4.556 0.003 0.000 0.296 121 H C 2.182 177.589 175.328 0.131 0.000 1.091 121 H CA 2.026 58.105 56.048 0.051 0.000 1.274 121 H CB -0.207 29.527 29.762 -0.046 0.000 1.364 121 H HN 0.281 nan 8.280 nan 0.000 0.490 122 I N -0.707 119.993 120.570 0.217 0.000 2.406 122 I HA -0.156 4.016 4.170 0.003 0.000 0.249 122 I C 2.353 178.597 176.117 0.213 0.000 1.122 122 I CA 1.058 62.424 61.300 0.109 0.000 1.431 122 I CB -0.127 37.865 38.000 -0.012 0.000 1.087 122 I HN 0.106 nan 8.210 nan 0.000 0.424 123 S N 0.229 116.066 115.700 0.228 0.000 2.439 123 S HA 0.180 4.652 4.470 0.003 0.000 0.224 123 S C 1.891 176.606 174.600 0.192 0.000 1.029 123 S CA 0.868 59.199 58.200 0.217 0.000 0.946 123 S CB 0.302 63.604 63.200 0.170 0.000 0.797 123 S HN 0.478 nan 8.310 nan 0.000 0.504 124 A N 0.058 122.993 122.820 0.191 0.000 2.010 124 A HA 0.297 4.619 4.320 0.003 0.000 0.210 124 A C 1.739 179.447 177.584 0.205 0.000 1.479 124 A CA 0.189 52.312 52.037 0.145 0.000 0.748 124 A CB -1.152 17.926 19.000 0.131 0.000 1.125 124 A HN 0.403 nan 8.150 nan 0.000 0.522 125 Y N 2.357 122.730 120.300 0.122 0.000 2.165 125 Y HA -0.276 4.276 4.550 0.003 0.000 0.286 125 Y C 2.811 178.798 175.900 0.145 0.000 1.155 125 Y CA 2.397 60.559 58.100 0.104 0.000 1.164 125 Y CB -0.105 38.379 38.460 0.040 0.000 0.978 125 Y HN 0.421 nan 8.280 nan 0.000 0.513 126 S N -1.124 114.763 115.700 0.311 0.000 2.442 126 S HA -0.296 4.176 4.470 0.003 0.000 0.236 126 S C 1.878 176.570 174.600 0.153 0.000 1.007 126 S CA 1.131 59.479 58.200 0.247 0.000 0.965 126 S CB -1.289 62.108 63.200 0.328 0.000 0.773 126 S HN 0.655 nan 8.310 nan 0.000 0.504 127 Y N 2.460 122.711 120.300 -0.081 0.000 2.256 127 Y HA 0.009 4.561 4.550 0.004 0.000 0.288 127 Y C 2.507 178.297 175.900 -0.183 0.000 1.155 127 Y CA 0.749 58.664 58.100 -0.308 0.000 1.203 127 Y CB -0.782 37.378 38.460 -0.500 0.000 0.980 127 Y HN 0.387 nan 8.280 nan 0.000 0.530 128 A N -1.363 121.322 122.820 -0.225 0.000 1.878 128 A HA -0.058 4.264 4.320 0.003 0.000 0.213 128 A C 2.396 179.791 177.584 -0.315 0.000 1.192 128 A CA 1.288 53.140 52.037 -0.309 0.000 0.619 128 A CB -1.037 17.756 19.000 -0.345 0.000 0.837 128 A HN 0.401 nan 8.150 nan 0.000 0.446 129 S N 0.221 115.722 115.700 -0.333 0.000 2.369 129 S HA -0.276 4.196 4.470 0.003 0.000 0.225 129 S C 2.070 176.597 174.600 -0.121 0.000 1.043 129 S CA 2.098 60.193 58.200 -0.175 0.000 1.074 129 S CB -0.534 62.645 63.200 -0.036 0.000 0.962 129 S HN 0.559 nan 8.310 nan 0.000 0.433 130 M N 0.920 120.461 119.600 -0.098 0.000 2.144 130 M HA -0.181 4.301 4.480 0.003 0.000 0.260 130 M C 2.482 178.680 176.300 -0.170 0.000 1.067 130 M CA 1.550 56.796 55.300 -0.090 0.000 1.095 130 M CB -0.786 31.798 32.600 -0.027 0.000 1.365 130 M HN 0.437 nan 8.290 nan 0.000 0.406 131 A N 0.715 123.374 122.820 -0.269 0.000 1.858 131 A HA -0.211 4.111 4.320 0.003 0.000 0.216 131 A C 2.177 179.633 177.584 -0.213 0.000 1.190 131 A CA 2.056 53.924 52.037 -0.282 0.000 0.617 131 A CB -0.729 18.066 19.000 -0.342 0.000 0.827 131 A HN 0.491 nan 8.150 nan 0.000 0.443 132 K N -0.217 120.080 120.400 -0.172 0.000 2.074 132 K HA -0.173 4.149 4.320 0.003 0.000 0.209 132 K C 2.063 178.602 176.600 -0.102 0.000 1.048 132 K CA 1.633 57.849 56.287 -0.119 0.000 0.926 132 K CB -0.359 32.087 32.500 -0.090 0.000 0.713 132 K HN 0.360 nan 8.250 nan 0.000 0.444 133 A N 0.779 123.544 122.820 -0.091 0.000 1.897 133 A HA -0.011 4.312 4.320 0.003 0.000 0.215 133 A C 2.021 179.557 177.584 -0.080 0.000 1.181 133 A CA 1.141 53.142 52.037 -0.060 0.000 0.620 133 A CB -0.278 18.703 19.000 -0.033 0.000 0.821 133 A HN 0.335 nan 8.150 nan 0.000 0.443 134 L N -1.012 120.143 121.223 -0.113 0.000 2.513 134 L HA 0.107 4.449 4.340 0.003 0.000 0.222 134 L C 2.084 178.845 176.870 -0.181 0.000 1.096 134 L CA -0.191 54.579 54.840 -0.117 0.000 0.857 134 L CB -0.118 41.882 42.059 -0.098 0.000 1.026 134 L HN 0.233 nan 8.230 nan 0.000 0.469 135 L N 1.358 122.417 121.223 -0.274 0.000 2.083 135 L HA -0.064 4.278 4.340 0.003 0.000 0.209 135 L C -0.365 176.168 176.870 -0.561 0.000 1.083 135 L CA 2.018 56.555 54.840 -0.505 0.000 0.752 135 L CB -1.585 40.066 42.059 -0.679 0.000 0.899 135 L HN 0.100 nan 8.230 nan 0.000 0.433 136 P HA -0.098 nan 4.420 nan 0.000 0.223 136 P C 0.953 178.244 177.300 -0.015 0.000 1.144 136 P CA 1.332 64.398 63.100 -0.056 0.000 0.783 136 P CB -0.122 31.579 31.700 0.001 0.000 0.771 137 I N -7.064 113.467 120.570 -0.066 0.000 3.569 137 I HA 0.361 4.534 4.170 0.003 0.000 0.334 137 I C 0.036 176.130 176.117 -0.038 0.000 1.570 137 I CA -0.339 60.944 61.300 -0.029 0.000 1.082 137 I CB -0.216 37.770 38.000 -0.023 0.000 1.323 137 I HN -0.284 nan 8.210 nan 0.000 0.489 138 M N 1.226 120.790 119.600 -0.060 0.000 2.472 138 M HA 0.435 4.917 4.480 0.003 0.000 0.331 138 M C -0.251 176.055 176.300 0.009 0.000 1.170 138 M CA -0.512 54.762 55.300 -0.043 0.000 1.009 138 M CB 1.319 33.867 32.600 -0.088 0.000 1.672 138 M HN 0.113 nan 8.290 nan 0.000 0.453 139 N N 2.128 120.834 118.700 0.011 0.000 2.503 139 N HA 0.348 5.090 4.740 0.003 0.000 0.267 139 N C -2.471 173.059 175.510 0.034 0.000 1.214 139 N CA -1.132 51.932 53.050 0.025 0.000 0.959 139 N CB 0.142 38.635 38.487 0.010 0.000 1.142 139 N HN 0.271 nan 8.380 nan 0.000 0.455 140 P HA 0.058 nan 4.420 nan 0.000 0.269 140 P C 0.889 178.194 177.300 0.008 0.000 1.217 140 P CA 0.471 63.590 63.100 0.032 0.000 0.783 140 P CB 0.361 32.074 31.700 0.021 0.000 0.898 141 G N 0.228 109.028 108.800 -0.000 0.000 2.284 141 G HA2 -0.222 3.740 3.960 0.003 0.000 0.261 141 G HA3 -0.222 3.740 3.960 0.003 0.000 0.261 141 G C 0.751 175.642 174.900 -0.014 0.000 0.997 141 G CA 0.196 45.285 45.100 -0.019 0.000 0.621 141 G HN 0.914 nan 8.290 nan 0.000 0.534 142 G N -0.420 108.379 108.800 -0.002 0.000 2.716 142 G HA2 0.499 4.461 3.960 0.003 0.000 0.251 142 G HA3 0.499 4.461 3.960 0.003 0.000 0.251 142 G C 0.118 175.017 174.900 -0.002 0.000 1.224 142 G CA 1.142 46.239 45.100 -0.004 0.000 0.891 142 G HN 1.451 nan 8.290 nan 0.000 0.561 143 S N -1.036 114.663 115.700 -0.001 0.000 2.575 143 S HA 0.582 5.054 4.470 0.003 0.000 0.278 143 S C -0.698 173.909 174.600 0.011 0.000 1.139 143 S CA -0.792 57.415 58.200 0.010 0.000 0.954 143 S CB 0.760 63.973 63.200 0.022 0.000 1.054 143 S HN 0.453 nan 8.310 nan 0.000 0.483 144 I N 4.266 124.847 120.570 0.018 0.000 2.404 144 I HA 0.656 4.828 4.170 0.003 0.000 0.293 144 I C -0.483 175.702 176.117 0.113 0.000 0.992 144 I CA -0.995 60.324 61.300 0.032 0.000 1.149 144 I CB 1.888 39.861 38.000 -0.044 0.000 1.315 144 I HN 0.446 nan 8.210 nan 0.000 0.446 145 V N 5.086 125.091 119.914 0.152 0.000 2.760 145 V HA 0.932 5.054 4.120 0.003 0.000 0.309 145 V C -0.464 175.774 176.094 0.240 0.000 1.077 145 V CA 0.001 62.401 62.300 0.167 0.000 0.910 145 V CB 1.785 33.663 31.823 0.091 0.000 1.008 145 V HN 0.825 nan 8.190 nan 0.000 0.424 146 G N 5.767 114.661 108.800 0.156 0.000 2.537 146 G HA2 0.662 4.624 3.960 0.003 0.000 0.308 146 G HA3 0.662 4.624 3.960 0.003 0.000 0.308 146 G C -0.901 174.001 174.900 0.003 0.000 1.237 146 G CA -1.078 44.087 45.100 0.109 0.000 0.968 146 G HN 0.658 nan 8.290 nan 0.000 0.481 147 M N 1.216 120.859 119.600 0.072 0.000 2.264 147 M HA 0.441 4.923 4.480 0.003 0.000 0.352 147 M C -0.928 175.359 176.300 -0.021 0.000 1.173 147 M CA -0.657 54.665 55.300 0.037 0.000 1.075 147 M CB 1.268 33.926 32.600 0.096 0.000 1.621 147 M HN 0.661 nan 8.290 nan 0.000 0.457 148 D N 2.179 122.542 120.400 -0.060 0.000 2.559 148 D HA 0.763 5.405 4.640 0.003 0.000 0.250 148 D C -1.729 174.554 176.300 -0.029 0.000 1.135 148 D CA -0.290 53.626 54.000 -0.140 0.000 0.955 148 D CB 1.850 42.514 40.800 -0.226 0.000 1.442 148 D HN 0.364 nan 8.370 nan 0.000 0.471 149 F N -0.408 119.496 119.950 -0.076 0.000 2.613 149 F HA 0.510 5.039 4.527 0.004 0.000 0.314 149 F C -0.632 175.144 175.800 -0.040 0.000 1.075 149 F CA -1.289 56.668 58.000 -0.073 0.000 0.945 149 F CB 0.807 39.743 39.000 -0.106 0.000 1.310 149 F HN 0.078 nan 8.300 nan 0.000 0.467 150 D N 3.010 123.596 120.400 0.311 0.000 2.363 150 D HA 0.272 4.914 4.640 0.003 0.000 0.263 150 D C -1.955 174.482 176.300 0.228 0.000 1.258 150 D CA -1.858 52.277 54.000 0.225 0.000 0.907 150 D CB 1.058 42.010 40.800 0.253 0.000 1.107 150 D HN 0.405 nan 8.370 nan 0.000 0.495 151 P HA 0.081 nan 4.420 nan 0.000 0.282 151 P C 0.813 178.139 177.300 0.043 0.000 1.373 151 P CA -0.064 63.071 63.100 0.058 0.000 1.001 151 P CB 0.250 31.909 31.700 -0.068 0.000 1.489 152 S N -0.592 115.138 115.700 0.050 0.000 2.447 152 S HA 0.002 4.474 4.470 0.003 0.000 0.233 152 S C 0.960 175.569 174.600 0.015 0.000 1.006 152 S CA 0.297 58.516 58.200 0.031 0.000 0.957 152 S CB -0.455 62.770 63.200 0.041 0.000 0.773 152 S HN 0.085 nan 8.310 nan 0.000 0.507 153 R N 0.151 120.662 120.500 0.019 0.000 2.807 153 R HA 0.766 5.108 4.340 0.003 0.000 0.276 153 R C -0.447 175.850 176.300 -0.006 0.000 0.979 153 R CA -0.273 55.824 56.100 -0.006 0.000 0.928 153 R CB 1.729 32.020 30.300 -0.014 0.000 1.191 153 R HN 0.248 nan 8.270 nan 0.000 0.471 154 A N 3.011 125.805 122.820 -0.043 0.000 2.313 154 A HA 0.683 5.006 4.320 0.003 0.000 0.261 154 A C -0.029 177.532 177.584 -0.038 0.000 1.090 154 A CA -0.216 51.781 52.037 -0.067 0.000 0.807 154 A CB 0.430 19.343 19.000 -0.145 0.000 1.055 154 A HN 0.771 nan 8.150 nan 0.000 0.492 155 M N -0.357 119.227 119.600 -0.026 0.000 2.682 155 M HA 0.565 5.047 4.480 0.003 0.000 0.272 155 M C -3.083 173.234 176.300 0.028 0.000 1.232 155 M CA -1.633 53.676 55.300 0.015 0.000 0.849 155 M CB 1.063 33.695 32.600 0.054 0.000 1.695 155 M HN 0.387 nan 8.290 nan 0.000 0.481 156 P HA 0.479 nan 4.420 nan 0.000 0.272 156 P C 0.408 177.761 177.300 0.089 0.000 1.230 156 P CA 0.924 64.045 63.100 0.034 0.000 0.788 156 P CB 1.015 32.729 31.700 0.024 0.000 0.949 157 A N 1.054 123.877 122.820 0.005 0.000 1.475 157 A HA -0.344 3.978 4.320 0.003 0.000 0.222 157 A C 1.681 179.179 177.584 -0.143 0.000 0.487 157 A CA 1.579 53.550 52.037 -0.110 0.000 1.107 157 A CB -2.917 15.932 19.000 -0.253 0.000 1.460 157 A HN 0.517 nan 8.150 nan 0.000 0.719 158 Y N 1.192 121.505 120.300 0.022 0.000 2.483 158 Y HA -0.131 4.421 4.550 0.004 0.000 0.291 158 Y C 1.823 177.810 175.900 0.144 0.000 1.143 158 Y CA 1.073 59.221 58.100 0.080 0.000 1.289 158 Y CB -0.259 38.241 38.460 0.067 0.000 0.983 158 Y HN 0.670 nan 8.280 nan 0.000 0.556 159 N N -1.071 117.747 118.700 0.196 0.000 1.104 159 N HA -0.357 4.385 4.740 0.003 0.000 0.137 159 N C 0.802 176.415 175.510 0.173 0.000 0.520 159 N CA 2.098 55.248 53.050 0.166 0.000 0.935 159 N CB -1.513 37.134 38.487 0.267 0.000 1.411 159 N HN 0.491 nan 8.380 nan 0.000 0.508 160 W N 0.395 121.878 121.300 0.306 0.000 2.611 160 W HA 0.081 4.743 4.660 0.004 0.000 0.251 160 W C 2.529 179.153 176.519 0.175 0.000 1.265 160 W CA 0.539 58.012 57.345 0.212 0.000 1.295 160 W CB -0.287 29.214 29.460 0.069 0.000 1.129 160 W HN 0.382 nan 8.180 nan 0.000 0.630 161 M N 0.018 119.842 119.600 0.374 0.000 2.200 161 M HA -0.102 4.381 4.480 0.003 0.000 0.265 161 M C 1.935 178.399 176.300 0.274 0.000 1.066 161 M CA 1.907 57.406 55.300 0.331 0.000 1.127 161 M CB -0.926 31.919 32.600 0.408 0.000 1.379 161 M HN -0.217 nan 8.290 nan 0.000 0.420 162 T N -0.135 114.620 114.554 0.334 0.000 2.643 162 T HA -0.122 4.230 4.350 0.003 0.000 0.264 162 T C 1.849 176.587 174.700 0.063 0.000 1.045 162 T CA 1.912 64.130 62.100 0.196 0.000 1.155 162 T CB -0.703 68.311 68.868 0.245 0.000 0.863 162 T HN 0.225 nan 8.240 nan 0.000 0.420 163 V N 2.213 122.196 119.914 0.116 0.000 2.250 163 V HA -0.297 3.825 4.120 0.003 0.000 0.253 163 V C 2.933 179.114 176.094 0.144 0.000 1.065 163 V CA 2.006 64.392 62.300 0.144 0.000 1.039 163 V CB -1.426 30.552 31.823 0.259 0.000 0.647 163 V HN 0.587 nan 8.190 nan 0.000 0.446 164 A N -0.745 122.179 122.820 0.172 0.000 1.940 164 A HA -0.226 4.096 4.320 0.003 0.000 0.219 164 A C 2.277 179.860 177.584 -0.002 0.000 1.176 164 A CA 1.878 53.985 52.037 0.118 0.000 0.631 164 A CB -0.423 18.662 19.000 0.142 0.000 0.814 164 A HN 0.436 nan 8.150 nan 0.000 0.446 165 K N 0.103 120.424 120.400 -0.132 0.000 2.025 165 K HA -0.015 4.307 4.320 0.003 0.000 0.207 165 K C 2.323 178.816 176.600 -0.178 0.000 1.049 165 K CA 1.333 57.448 56.287 -0.287 0.000 0.933 165 K CB -0.895 31.175 32.500 -0.717 0.000 0.714 165 K HN 0.434 nan 8.250 nan 0.000 0.438 166 S N 1.222 116.857 115.700 -0.107 0.000 2.372 166 S HA -0.229 4.243 4.470 0.003 0.000 0.227 166 S C 2.045 176.642 174.600 -0.004 0.000 1.044 166 S CA 1.646 59.823 58.200 -0.039 0.000 1.050 166 S CB -0.294 62.911 63.200 0.008 0.000 0.901 166 S HN 0.485 nan 8.310 nan 0.000 0.447 167 A N 1.108 123.944 122.820 0.027 0.000 1.898 167 A HA 0.030 4.352 4.320 0.003 0.000 0.216 167 A C 2.093 179.693 177.584 0.026 0.000 1.181 167 A CA 1.062 53.134 52.037 0.059 0.000 0.620 167 A CB -0.712 18.348 19.000 0.100 0.000 0.819 167 A HN 0.470 nan 8.150 nan 0.000 0.442 168 L N -0.228 120.976 121.223 -0.032 0.000 2.013 168 L HA -0.255 4.087 4.340 0.003 0.000 0.212 168 L C 2.511 179.296 176.870 -0.142 0.000 1.073 168 L CA 2.315 57.090 54.840 -0.109 0.000 0.753 168 L CB -0.505 41.440 42.059 -0.190 0.000 0.890 168 L HN 0.547 nan 8.230 nan 0.000 0.432 169 E N -1.139 118.987 120.200 -0.125 0.000 2.153 169 E HA -0.218 4.134 4.350 0.003 0.000 0.194 169 E C 2.224 178.802 176.600 -0.037 0.000 0.988 169 E CA 1.294 57.627 56.400 -0.112 0.000 0.811 169 E CB -0.030 29.612 29.700 -0.095 0.000 0.746 169 E HN 0.382 nan 8.360 nan 0.000 0.466 170 S N 0.177 115.891 115.700 0.024 0.000 2.355 170 S HA -0.111 4.361 4.470 0.003 0.000 0.222 170 S C 2.142 176.868 174.600 0.210 0.000 1.031 170 S CA 0.686 58.955 58.200 0.114 0.000 0.993 170 S CB -0.059 63.231 63.200 0.149 0.000 0.859 170 S HN 0.059 nan 8.310 nan 0.000 0.453 171 V N 2.669 122.685 119.914 0.170 0.000 2.392 171 V HA -0.198 3.924 4.120 0.003 0.000 0.249 171 V C 2.327 178.556 176.094 0.226 0.000 1.059 171 V CA 2.211 64.640 62.300 0.215 0.000 1.051 171 V CB -1.099 30.811 31.823 0.144 0.000 0.658 171 V HN 0.636 nan 8.190 nan 0.000 0.455 172 N N 0.371 119.132 118.700 0.103 0.000 2.166 172 N HA -0.193 4.549 4.740 0.003 0.000 0.186 172 N C 1.921 177.481 175.510 0.084 0.000 1.019 172 N CA 1.528 54.644 53.050 0.110 0.000 0.856 172 N CB -0.159 38.252 38.487 -0.127 0.000 0.993 172 N HN 0.450 nan 8.380 nan 0.000 0.426 173 R N -1.203 119.301 120.500 0.008 0.000 2.090 173 R HA -0.014 4.328 4.340 0.003 0.000 0.228 173 R C 1.751 177.944 176.300 -0.179 0.000 1.110 173 R CA 1.214 57.242 56.100 -0.119 0.000 0.973 173 R CB -0.385 29.774 30.300 -0.235 0.000 0.869 173 R HN 0.298 nan 8.270 nan 0.000 0.440 174 F N 0.110 120.078 119.950 0.030 0.000 2.206 174 F HA -0.143 4.386 4.527 0.004 0.000 0.298 174 F C 2.394 178.208 175.800 0.023 0.000 1.090 174 F CA 0.789 58.804 58.000 0.026 0.000 1.323 174 F CB -0.388 38.626 39.000 0.023 0.000 1.028 174 F HN -0.234 nan 8.300 nan 0.000 0.492 175 V N 0.066 120.102 119.914 0.204 0.000 2.332 175 V HA -0.339 3.783 4.120 0.003 0.000 0.248 175 V C 2.554 178.689 176.094 0.068 0.000 1.055 175 V CA 1.842 64.202 62.300 0.100 0.000 1.038 175 V CB -1.135 30.725 31.823 0.062 0.000 0.651 175 V HN 0.372 nan 8.190 nan 0.000 0.450 176 A N 0.116 122.977 122.820 0.068 0.000 1.972 176 A HA -0.239 4.083 4.320 0.003 0.000 0.219 176 A C 2.304 179.910 177.584 0.037 0.000 1.169 176 A CA 1.823 53.884 52.037 0.040 0.000 0.635 176 A CB -0.456 18.555 19.000 0.018 0.000 0.810 176 A HN 0.593 nan 8.150 nan 0.000 0.446 177 R N -0.459 120.064 120.500 0.038 0.000 2.081 177 R HA -0.098 4.244 4.340 0.003 0.000 0.235 177 R C 1.921 178.268 176.300 0.079 0.000 1.131 177 R CA 1.298 57.426 56.100 0.047 0.000 0.960 177 R CB -0.308 30.026 30.300 0.057 0.000 0.856 177 R HN 0.433 nan 8.270 nan 0.000 0.436 178 E N 1.161 121.420 120.200 0.099 0.000 2.028 178 E HA -0.097 4.255 4.350 0.003 0.000 0.191 178 E C 2.151 178.863 176.600 0.186 0.000 0.988 178 E CA 1.453 57.930 56.400 0.129 0.000 0.799 178 E CB -0.483 29.275 29.700 0.097 0.000 0.755 178 E HN 0.326 nan 8.360 nan 0.000 0.447 179 A N 1.181 124.066 122.820 0.108 0.000 1.978 179 A HA -0.124 4.198 4.320 0.003 0.000 0.220 179 A C 2.457 180.145 177.584 0.173 0.000 1.170 179 A CA 1.986 54.085 52.037 0.104 0.000 0.636 179 A CB -1.157 17.852 19.000 0.015 0.000 0.810 179 A HN 0.337 nan 8.150 nan 0.000 0.448 180 G N -0.310 108.559 108.800 0.114 0.000 2.462 180 G HA2 -0.226 3.736 3.960 0.003 0.000 0.220 180 G HA3 -0.226 3.736 3.960 0.003 0.000 0.220 180 G C 1.548 176.491 174.900 0.073 0.000 1.121 180 G CA 1.101 46.247 45.100 0.077 0.000 0.758 180 G HN 0.628 nan 8.290 nan 0.000 0.559 181 K N -0.782 119.671 120.400 0.088 0.000 2.365 181 K HA 0.028 4.350 4.320 0.003 0.000 0.199 181 K C 1.135 177.641 176.600 -0.157 0.000 1.045 181 K CA 0.611 56.864 56.287 -0.057 0.000 0.962 181 K CB -0.053 32.363 32.500 -0.141 0.000 0.759 181 K HN 0.481 nan 8.250 nan 0.000 0.469 182 Y N -0.260 120.033 120.300 -0.012 0.000 2.485 182 Y HA 0.233 4.785 4.550 0.003 0.000 0.260 182 Y C 1.141 177.032 175.900 -0.015 0.000 1.173 182 Y CA -0.177 57.915 58.100 -0.014 0.000 1.252 182 Y CB 0.755 39.205 38.460 -0.016 0.000 1.123 182 Y HN 0.121 nan 8.280 nan 0.000 0.524 183 G N 0.927 109.793 108.800 0.109 0.000 2.221 183 G HA2 -0.243 3.719 3.960 0.003 0.000 0.265 183 G HA3 -0.243 3.719 3.960 0.003 0.000 0.265 183 G C -0.422 174.515 174.900 0.062 0.000 1.041 183 G CA 0.350 45.486 45.100 0.061 0.000 0.807 183 G HN 0.156 nan 8.290 nan 0.000 0.502 184 V N -0.003 119.960 119.914 0.082 0.000 2.555 184 V HA 0.593 4.715 4.120 0.003 0.000 0.302 184 V C 0.778 176.889 176.094 0.030 0.000 1.038 184 V CA -0.992 61.333 62.300 0.042 0.000 0.887 184 V CB 1.731 33.564 31.823 0.017 0.000 0.991 184 V HN 0.439 nan 8.190 nan 0.000 0.434 185 R N 1.822 122.333 120.500 0.018 0.000 2.500 185 R HA 0.639 4.981 4.340 0.003 0.000 0.277 185 R C -0.261 176.055 176.300 0.027 0.000 1.026 185 R CA -0.242 55.870 56.100 0.021 0.000 1.058 185 R CB 1.456 31.767 30.300 0.018 0.000 1.078 185 R HN 0.667 nan 8.270 nan 0.000 0.509 186 S N 1.713 117.437 115.700 0.041 0.000 2.605 186 S HA 0.461 4.933 4.470 0.003 0.000 0.308 186 S C -1.162 173.486 174.600 0.080 0.000 1.113 186 S CA -0.784 57.465 58.200 0.082 0.000 1.049 186 S CB 0.501 63.761 63.200 0.099 0.000 1.001 186 S HN 0.590 nan 8.310 nan 0.000 0.480 187 N N 2.692 121.445 118.700 0.089 0.000 2.525 187 N HA 0.505 5.247 4.740 0.003 0.000 0.270 187 N C -1.946 173.547 175.510 -0.029 0.000 1.321 187 N CA -0.628 52.433 53.050 0.017 0.000 0.797 187 N CB 1.451 39.942 38.487 0.006 0.000 1.529 187 N HN 0.377 nan 8.380 nan 0.000 0.491 188 L N 1.092 122.244 121.223 -0.119 0.000 2.334 188 L HA 0.500 4.842 4.340 0.003 0.000 0.276 188 L C -0.310 176.461 176.870 -0.165 0.000 1.014 188 L CA -0.856 53.874 54.840 -0.183 0.000 0.815 188 L CB 1.722 43.620 42.059 -0.269 0.000 1.268 188 L HN 0.261 nan 8.230 nan 0.000 0.428 189 V N 2.816 122.657 119.914 -0.121 0.000 2.370 189 V HA 0.633 4.755 4.120 0.003 0.000 0.279 189 V C 0.310 176.318 176.094 -0.143 0.000 1.029 189 V CA -0.819 61.413 62.300 -0.113 0.000 0.870 189 V CB 1.303 33.114 31.823 -0.020 0.000 0.984 189 V HN 0.860 nan 8.190 nan 0.000 0.451 190 A N 4.838 127.510 122.820 -0.247 0.000 2.316 190 A HA 0.782 5.105 4.320 0.003 0.000 0.311 190 A C 0.477 178.045 177.584 -0.027 0.000 1.339 190 A CA -0.156 51.765 52.037 -0.193 0.000 0.960 190 A CB 0.221 18.943 19.000 -0.464 0.000 1.152 190 A HN 1.145 nan 8.150 nan 0.000 0.547 191 A N 2.556 125.392 122.820 0.027 0.000 2.302 191 A HA 0.700 5.022 4.320 0.003 0.000 0.285 191 A C 0.903 178.408 177.584 -0.132 0.000 1.105 191 A CA 0.159 52.217 52.037 0.034 0.000 0.816 191 A CB 0.300 19.362 19.000 0.102 0.000 1.067 191 A HN 1.398 nan 8.150 nan 0.000 0.489 192 G N 0.570 109.084 108.800 -0.476 0.000 2.651 192 G HA2 0.509 4.471 3.960 0.003 0.000 0.260 192 G HA3 0.509 4.471 3.960 0.003 0.000 0.260 192 G C -2.462 172.008 174.900 -0.715 0.000 1.216 192 G CA -1.136 43.251 45.100 -1.189 0.000 0.913 192 G HN 0.606 nan 8.290 nan 0.000 0.535 193 P HA 0.346 nan 4.420 nan 0.000 0.275 193 P C -0.620 176.712 177.300 0.053 0.000 1.228 193 P CA 0.048 62.904 63.100 -0.407 0.000 0.786 193 P CB 1.464 32.850 31.700 -0.523 0.000 0.927 194 I N 1.984 122.561 120.570 0.012 0.000 2.656 194 I HA 0.283 4.455 4.170 0.003 0.000 0.292 194 I C 0.813 176.925 176.117 -0.007 0.000 1.144 194 I CA -0.864 60.447 61.300 0.018 0.000 1.038 194 I CB 3.022 41.040 38.000 0.030 0.000 1.244 194 I HN 0.303 nan 8.210 nan 0.000 0.420 195 R N 4.251 124.734 120.500 -0.028 0.000 4.164 195 R HA 0.146 4.488 4.340 0.003 0.000 0.195 195 R C 0.054 176.351 176.300 -0.004 0.000 1.712 195 R CA -0.069 56.021 56.100 -0.015 0.000 1.457 195 R CB -0.197 30.086 30.300 -0.027 0.000 1.387 195 R HN 0.776 nan 8.270 nan 0.000 0.785 196 T N -1.962 112.601 114.554 0.016 0.000 2.849 196 T HA 0.146 4.498 4.350 0.003 0.000 0.284 196 T C 1.672 176.390 174.700 0.029 0.000 1.004 196 T CA -0.809 61.312 62.100 0.035 0.000 1.021 196 T CB 1.153 70.057 68.868 0.062 0.000 1.013 196 T HN 0.350 nan 8.240 nan 0.000 0.527 197 L N 1.267 122.506 121.223 0.027 0.000 2.079 197 L HA -0.094 4.248 4.340 0.003 0.000 0.210 197 L C 3.133 180.021 176.870 0.030 0.000 1.081 197 L CA 1.701 56.554 54.840 0.021 0.000 0.752 197 L CB -0.977 41.090 42.059 0.013 0.000 0.896 197 L HN 0.979 nan 8.230 nan 0.000 0.433 198 A N -0.513 122.334 122.820 0.045 0.000 1.877 198 A HA -0.298 4.024 4.320 0.003 0.000 0.216 198 A C 2.212 179.821 177.584 0.043 0.000 1.186 198 A CA 2.123 54.192 52.037 0.053 0.000 0.620 198 A CB -0.502 18.544 19.000 0.076 0.000 0.822 198 A HN 0.365 nan 8.150 nan 0.000 0.443 199 M N 1.375 121.003 119.600 0.048 0.000 2.084 199 M HA -0.094 4.389 4.480 0.003 0.000 0.259 199 M C 1.325 177.638 176.300 0.023 0.000 1.072 199 M CA 2.064 57.392 55.300 0.046 0.000 1.107 199 M CB -0.786 31.838 32.600 0.040 0.000 1.299 199 M HN 0.403 nan 8.290 nan 0.000 0.413 200 S N -0.280 115.431 115.700 0.017 0.000 2.700 200 S HA 0.603 5.075 4.470 0.003 0.000 0.321 200 S C 0.265 174.867 174.600 0.004 0.000 1.161 200 S CA -0.111 58.093 58.200 0.008 0.000 1.078 200 S CB -0.277 62.926 63.200 0.006 0.000 1.302 200 S HN 0.803 nan 8.310 nan 0.000 0.540 201 A N 3.698 126.515 122.820 -0.005 0.000 3.565 201 A HA -0.012 4.310 4.320 0.003 0.000 0.131 201 A C 1.168 178.736 177.584 -0.027 0.000 1.299 201 A CA 0.104 52.136 52.037 -0.008 0.000 1.184 201 A CB -1.289 17.714 19.000 0.005 0.000 0.831 201 A HN 0.602 nan 8.150 nan 0.000 0.398 202 I N -0.259 120.292 120.570 -0.032 0.000 2.181 202 I HA -0.172 4.000 4.170 0.003 0.000 0.240 202 I C 0.987 177.038 176.117 -0.110 0.000 1.006 202 I CA 3.045 64.299 61.300 -0.076 0.000 1.284 202 I CB 0.016 37.968 38.000 -0.079 0.000 0.990 202 I HN 1.119 nan 8.210 nan 0.000 0.408 203 V N -1.149 118.707 119.914 -0.097 0.000 2.700 203 V HA 0.265 4.387 4.120 0.003 0.000 0.246 203 V C 0.594 176.652 176.094 -0.061 0.000 1.817 203 V CA -0.290 61.946 62.300 -0.107 0.000 0.832 203 V CB 0.574 32.277 31.823 -0.200 0.000 1.340 203 V HN 0.541 nan 8.190 nan 0.000 0.479 204 G N 5.281 114.064 108.800 -0.029 0.000 3.898 204 G HA2 -0.268 3.694 3.960 0.003 0.000 0.267 204 G HA3 -0.268 3.694 3.960 0.003 0.000 0.267 204 G C 1.055 175.931 174.900 -0.040 0.000 0.909 204 G CA 0.973 46.056 45.100 -0.028 0.000 0.790 204 G HN 2.442 nan 8.290 nan 0.000 1.411 205 G N 0.461 109.243 108.800 -0.030 0.000 2.821 205 G HA2 0.652 4.614 3.960 0.003 0.000 0.289 205 G HA3 0.652 4.614 3.960 0.003 0.000 0.289 205 G C -0.134 174.745 174.900 -0.034 0.000 0.771 205 G CA 1.156 46.241 45.100 -0.026 0.000 1.908 205 G HN 1.479 nan 8.290 nan 0.000 0.539 206 A N 1.702 124.496 122.820 -0.043 0.000 2.612 206 A HA 0.698 5.020 4.320 0.003 0.000 0.293 206 A C -1.124 176.427 177.584 -0.055 0.000 1.075 206 A CA -0.694 51.318 52.037 -0.042 0.000 0.680 206 A CB 1.109 20.095 19.000 -0.023 0.000 1.279 206 A HN 0.378 nan 8.150 nan 0.000 0.411 207 L N 0.885 122.075 121.223 -0.055 0.000 2.439 207 L HA 0.583 4.925 4.340 0.003 0.000 0.261 207 L C 1.557 178.405 176.870 -0.036 0.000 1.153 207 L CA 1.422 56.240 54.840 -0.036 0.000 0.808 207 L CB 1.265 43.309 42.059 -0.024 0.000 1.126 207 L HN 0.982 nan 8.230 nan 0.000 0.460 208 G N -0.782 108.006 108.800 -0.020 0.000 2.692 208 G HA2 0.167 4.129 3.960 0.003 0.000 0.209 208 G HA3 0.167 4.129 3.960 0.003 0.000 0.209 208 G C 0.715 175.609 174.900 -0.010 0.000 1.166 208 G CA 0.963 46.056 45.100 -0.013 0.000 0.844 208 G HN 0.700 nan 8.290 nan 0.000 0.596 209 E N -1.653 118.542 120.200 -0.008 0.000 2.316 209 E HA -0.199 4.153 4.350 0.003 0.000 0.213 209 E C 1.544 178.143 176.600 -0.002 0.000 0.854 209 E CA 0.803 57.200 56.400 -0.004 0.000 2.215 209 E CB -1.335 28.364 29.700 -0.002 0.000 3.357 209 E HN 0.174 nan 8.360 nan 0.000 0.854 210 E N 0.765 120.965 120.200 -0.001 0.000 2.257 210 E HA -0.231 4.121 4.350 0.003 0.000 0.229 210 E C 0.440 177.041 176.600 0.002 0.000 1.089 210 E CA 2.217 58.617 56.400 0.002 0.000 0.947 210 E CB -0.128 29.573 29.700 0.002 0.000 0.808 210 E HN 0.300 nan 8.360 nan 0.000 0.471 211 A N -1.266 121.554 122.820 0.001 0.000 2.374 211 A HA 0.603 4.925 4.320 0.003 0.000 0.305 211 A C 0.417 178.002 177.584 0.003 0.000 1.053 211 A CA -0.066 51.974 52.037 0.004 0.000 0.726 211 A CB 1.950 20.955 19.000 0.008 0.000 1.229 211 A HN 0.195 nan 8.150 nan 0.000 0.431 212 G N 0.425 109.228 108.800 0.004 0.000 3.159 212 G HA2 0.371 4.333 3.960 0.003 0.000 0.232 212 G HA3 0.371 4.333 3.960 0.003 0.000 0.232 212 G C 0.936 175.842 174.900 0.011 0.000 1.116 212 G CA 1.065 46.169 45.100 0.006 0.000 0.767 212 G HN 1.170 nan 8.290 nan 0.000 0.547 213 A N 1.106 123.933 122.820 0.011 0.000 2.067 213 A HA 0.013 4.335 4.320 0.003 0.000 0.217 213 A C 2.276 179.873 177.584 0.022 0.000 1.156 213 A CA 1.482 53.528 52.037 0.016 0.000 0.683 213 A CB -0.188 18.820 19.000 0.013 0.000 0.808 213 A HN 0.512 nan 8.150 nan 0.000 0.455 214 Q N -0.273 119.539 119.800 0.021 0.000 2.123 214 Q HA -0.076 4.266 4.340 0.003 0.000 0.199 214 Q C 1.706 177.729 176.000 0.039 0.000 0.966 214 Q CA 1.153 56.973 55.803 0.029 0.000 0.845 214 Q CB -0.491 28.261 28.738 0.024 0.000 0.907 214 Q HN 0.462 nan 8.270 nan 0.000 0.439 215 I N 1.453 122.042 120.570 0.031 0.000 2.194 215 I HA -0.279 3.893 4.170 0.003 0.000 0.246 215 I C 2.502 178.644 176.117 0.042 0.000 1.093 215 I CA 1.734 63.055 61.300 0.035 0.000 1.355 215 I CB -0.954 37.060 38.000 0.022 0.000 1.046 215 I HN 0.339 nan 8.210 nan 0.000 0.413 216 Q N 0.883 120.704 119.800 0.035 0.000 2.084 216 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 216 Q C 2.269 178.302 176.000 0.054 0.000 0.978 216 Q CA 1.470 57.297 55.803 0.039 0.000 0.844 216 Q CB -0.283 28.472 28.738 0.028 0.000 0.898 216 Q HN 0.478 nan 8.270 nan 0.000 0.426 217 L N -0.573 120.682 121.223 0.053 0.000 2.093 217 L HA -0.158 4.184 4.340 0.003 0.000 0.208 217 L C 2.106 179.031 176.870 0.091 0.000 1.085 217 L CA 0.518 55.395 54.840 0.062 0.000 0.755 217 L CB -0.432 41.657 42.059 0.049 0.000 0.904 217 L HN 0.318 nan 8.230 nan 0.000 0.435 218 L N 0.430 121.713 121.223 0.099 0.000 1.997 218 L HA -0.313 4.029 4.340 0.003 0.000 0.216 218 L C 2.538 179.524 176.870 0.193 0.000 1.074 218 L CA 2.305 57.230 54.840 0.142 0.000 0.763 218 L CB -0.595 41.526 42.059 0.105 0.000 0.890 218 L HN 0.370 nan 8.230 nan 0.000 0.434 219 E N -1.231 119.062 120.200 0.155 0.000 2.110 219 E HA -0.225 4.127 4.350 0.003 0.000 0.193 219 E C 1.820 178.551 176.600 0.218 0.000 0.988 219 E CA 1.293 57.808 56.400 0.192 0.000 0.804 219 E CB -0.059 29.705 29.700 0.107 0.000 0.745 219 E HN 0.567 nan 8.360 nan 0.000 0.458 220 E N -0.122 120.169 120.200 0.152 0.000 2.152 220 E HA -0.081 4.271 4.350 0.003 0.000 0.192 220 E C 2.050 178.733 176.600 0.139 0.000 0.983 220 E CA 1.047 57.523 56.400 0.126 0.000 0.818 220 E CB -0.249 29.500 29.700 0.081 0.000 0.758 220 E HN 0.448 nan 8.360 nan 0.000 0.467 221 G N 0.481 109.372 108.800 0.152 0.000 2.396 221 G HA2 -0.196 3.766 3.960 0.003 0.000 0.214 221 G HA3 -0.196 3.766 3.960 0.003 0.000 0.214 221 G C 1.342 176.326 174.900 0.140 0.000 1.166 221 G CA 0.078 45.247 45.100 0.116 0.000 0.793 221 G HN 0.233 nan 8.290 nan 0.000 0.533 222 W N 1.799 123.118 121.300 0.032 0.000 2.358 222 W HA -0.089 4.571 4.660 0.000 0.000 0.303 222 W C 2.006 178.566 176.519 0.067 0.000 1.208 222 W CA 1.737 59.084 57.345 0.004 0.000 1.274 222 W CB -0.169 29.278 29.460 -0.021 0.000 1.138 222 W HN 0.296 nan 8.180 nan 0.000 0.515 223 D N -0.040 120.604 120.400 0.406 0.000 2.178 223 D HA -0.239 4.403 4.640 0.003 0.000 0.201 223 D C 1.971 178.363 176.300 0.153 0.000 0.980 223 D CA 1.258 55.448 54.000 0.318 0.000 0.842 223 D CB -0.136 40.818 40.800 0.257 0.000 0.948 223 D HN 0.289 nan 8.370 nan 0.000 0.472 224 Q N 0.455 120.311 119.800 0.093 0.000 1.990 224 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 224 Q C 2.468 178.446 176.000 -0.036 0.000 0.980 224 Q CA 0.879 56.697 55.803 0.025 0.000 0.832 224 Q CB 0.007 28.753 28.738 0.014 0.000 0.897 224 Q HN 0.176 nan 8.270 nan 0.000 0.427 225 R N -0.015 120.418 120.500 -0.111 0.000 2.103 225 R HA -0.070 4.272 4.340 0.003 0.000 0.242 225 R C 0.442 176.620 176.300 -0.204 0.000 1.142 225 R CA 0.810 56.780 56.100 -0.218 0.000 0.960 225 R CB -0.328 29.728 30.300 -0.408 0.000 0.858 225 R HN 0.217 nan 8.270 nan 0.000 0.439 226 A N 1.482 124.201 122.820 -0.169 0.000 2.476 226 A HA 0.137 4.459 4.320 0.003 0.000 0.275 226 A C -1.820 175.764 177.584 0.001 0.000 1.133 226 A CA -1.110 50.888 52.037 -0.064 0.000 0.797 226 A CB 0.317 19.376 19.000 0.099 0.000 1.081 226 A HN 0.124 nan 8.150 nan 0.000 0.510 227 P HA -0.206 nan 4.420 nan 0.000 0.216 227 P C 0.883 178.203 177.300 0.034 0.000 1.150 227 P CA 1.576 64.673 63.100 -0.005 0.000 0.843 227 P CB -0.066 31.620 31.700 -0.023 0.000 0.787 228 I N -5.485 115.127 120.570 0.069 0.000 3.861 228 I HA 0.460 4.632 4.170 0.003 0.000 0.329 228 I C 0.779 176.977 176.117 0.135 0.000 1.321 228 I CA -0.266 61.090 61.300 0.093 0.000 1.126 228 I CB -0.721 37.342 38.000 0.104 0.000 1.018 228 I HN -0.088 nan 8.210 nan 0.000 0.407 229 G N 1.015 109.911 108.800 0.161 0.000 2.787 229 G HA2 -0.250 3.712 3.960 0.003 0.000 0.685 229 G HA3 -0.250 3.712 3.960 0.003 0.000 0.685 229 G C -1.231 173.897 174.900 0.380 0.000 1.437 229 G CA -0.276 44.951 45.100 0.212 0.000 0.872 229 G HN 0.514 nan 8.290 nan 0.000 0.566 230 W N 1.916 123.290 121.300 0.123 0.000 3.259 230 W HA 0.554 5.213 4.660 -0.001 0.000 0.331 230 W C -1.255 175.310 176.519 0.077 0.000 1.144 230 W CA -0.857 56.572 57.345 0.141 0.000 1.227 230 W CB 2.130 31.772 29.460 0.304 0.000 1.371 230 W HN 0.743 nan 8.180 nan 0.000 0.491 231 N N 5.270 123.620 118.700 -0.583 0.000 2.518 231 N HA 0.160 4.902 4.740 0.003 0.000 0.254 231 N C 0.698 175.739 175.510 -0.782 0.000 0.979 231 N CA -0.209 52.547 53.050 -0.490 0.000 0.930 231 N CB 1.207 39.508 38.487 -0.311 0.000 1.152 231 N HN 0.612 nan 8.380 nan 0.000 0.505 232 M N 2.419 121.723 119.600 -0.493 0.000 2.530 232 M HA -0.071 4.412 4.480 0.003 0.000 0.261 232 M C 0.446 176.600 176.300 -0.243 0.000 1.067 232 M CA 1.530 56.651 55.300 -0.300 0.000 1.071 232 M CB 0.197 32.783 32.600 -0.024 0.000 1.405 232 M HN 0.385 nan 8.290 nan 0.000 0.478 233 K N -0.678 119.578 120.400 -0.240 0.000 2.374 233 K HA 0.046 4.368 4.320 0.003 0.000 0.196 233 K C -0.356 176.116 176.600 -0.214 0.000 1.023 233 K CA -0.015 56.169 56.287 -0.171 0.000 1.103 233 K CB 0.315 32.747 32.500 -0.112 0.000 0.848 233 K HN 0.138 nan 8.250 nan 0.000 0.528 234 D N 0.021 120.233 120.400 -0.314 0.000 2.440 234 D HA 0.260 4.902 4.640 0.003 0.000 0.239 234 D C -0.003 176.074 176.300 -0.372 0.000 1.084 234 D CA -0.418 53.397 54.000 -0.308 0.000 0.843 234 D CB 1.649 42.282 40.800 -0.279 0.000 1.097 234 D HN 0.047 nan 8.370 nan 0.000 0.531 235 A N 2.793 125.377 122.820 -0.393 0.000 2.195 235 A HA 0.044 4.366 4.320 0.003 0.000 0.210 235 A C 1.868 179.331 177.584 -0.202 0.000 1.165 235 A CA 0.563 52.395 52.037 -0.341 0.000 0.806 235 A CB -0.157 18.527 19.000 -0.527 0.000 0.847 235 A HN 0.588 nan 8.150 nan 0.000 0.482 236 T N 1.699 116.146 114.554 -0.177 0.000 2.665 236 T HA -0.123 4.229 4.350 0.003 0.000 0.268 236 T C -0.239 174.447 174.700 -0.023 0.000 1.035 236 T CA 2.120 64.189 62.100 -0.052 0.000 1.151 236 T CB -1.208 67.642 68.868 -0.029 0.000 0.862 236 T HN 0.399 nan 8.240 nan 0.000 0.438 237 P HA -0.033 nan 4.420 nan 0.000 0.215 237 P C 1.673 179.023 177.300 0.083 0.000 1.153 237 P CA 0.615 63.725 63.100 0.017 0.000 0.853 237 P CB -0.261 31.436 31.700 -0.004 0.000 0.788 238 V N 0.236 120.203 119.914 0.089 0.000 2.295 238 V HA -0.247 3.875 4.120 0.003 0.000 0.246 238 V C 2.503 178.653 176.094 0.093 0.000 1.049 238 V CA 2.283 64.662 62.300 0.132 0.000 1.024 238 V CB -1.787 30.121 31.823 0.143 0.000 0.648 238 V HN 0.107 nan 8.190 nan 0.000 0.447 239 A N -0.534 122.329 122.820 0.071 0.000 1.969 239 A HA -0.188 4.134 4.320 0.003 0.000 0.218 239 A C 2.290 179.913 177.584 0.065 0.000 1.169 239 A CA 1.572 53.655 52.037 0.077 0.000 0.635 239 A CB -0.383 18.674 19.000 0.093 0.000 0.810 239 A HN 0.521 nan 8.150 nan 0.000 0.445 240 K N -0.700 119.735 120.400 0.059 0.000 2.097 240 K HA -0.097 4.225 4.320 0.003 0.000 0.206 240 K C 1.999 178.638 176.600 0.065 0.000 1.049 240 K CA 1.722 58.041 56.287 0.054 0.000 0.933 240 K CB -0.394 32.133 32.500 0.044 0.000 0.717 240 K HN 0.512 nan 8.250 nan 0.000 0.442 241 T N 1.200 115.800 114.554 0.078 0.000 2.777 241 T HA -0.079 4.273 4.350 0.003 0.000 0.266 241 T C 2.097 176.841 174.700 0.073 0.000 1.040 241 T CA 0.975 63.124 62.100 0.082 0.000 1.141 241 T CB -0.194 68.731 68.868 0.096 0.000 0.868 241 T HN -0.070 nan 8.240 nan 0.000 0.444 242 V N 0.944 120.900 119.914 0.071 0.000 2.407 242 V HA -0.205 3.917 4.120 0.003 0.000 0.248 242 V C 2.790 178.923 176.094 0.067 0.000 1.055 242 V CA 1.264 63.604 62.300 0.067 0.000 1.049 242 V CB -0.783 31.082 31.823 0.070 0.000 0.662 242 V HN 0.604 nan 8.190 nan 0.000 0.455 243 C N -0.065 119.275 119.300 0.066 0.000 2.457 243 C HA 0.016 4.478 4.460 0.003 0.000 0.278 243 C C 3.048 178.089 174.990 0.085 0.000 1.309 243 C CA 0.599 59.657 59.018 0.066 0.000 1.735 243 C CB -1.185 26.590 27.740 0.057 0.000 1.992 243 C HN 0.635 nan 8.230 nan 0.000 0.493 244 A N 0.185 123.059 122.820 0.090 0.000 1.902 244 A HA -0.095 4.227 4.320 0.003 0.000 0.217 244 A C 2.054 179.710 177.584 0.121 0.000 1.181 244 A CA 1.352 53.460 52.037 0.119 0.000 0.623 244 A CB -0.577 18.486 19.000 0.105 0.000 0.818 244 A HN 0.598 nan 8.150 nan 0.000 0.443 245 L N -0.673 120.604 121.223 0.089 0.000 2.201 245 L HA -0.083 4.259 4.340 0.003 0.000 0.212 245 L C 2.172 179.081 176.870 0.065 0.000 1.105 245 L CA 0.602 55.485 54.840 0.073 0.000 0.775 245 L CB -0.245 41.848 42.059 0.057 0.000 0.913 245 L HN 0.373 nan 8.230 nan 0.000 0.440 246 L N -1.209 120.055 121.223 0.069 0.000 2.418 246 L HA 0.001 4.343 4.340 0.003 0.000 0.218 246 L C 1.732 178.638 176.870 0.060 0.000 1.125 246 L CA -0.089 54.785 54.840 0.056 0.000 0.835 246 L CB -0.278 41.813 42.059 0.053 0.000 0.953 246 L HN 0.305 nan 8.230 nan 0.000 0.454 247 S N -1.409 114.348 115.700 0.095 0.000 2.632 247 S HA 0.067 4.539 4.470 0.003 0.000 0.267 247 S C 0.578 175.195 174.600 0.027 0.000 1.193 247 S CA -0.579 57.691 58.200 0.118 0.000 1.003 247 S CB 0.639 64.009 63.200 0.283 0.000 1.073 247 S HN 0.071 nan 8.310 nan 0.000 0.553 248 D N -0.796 119.541 120.400 -0.106 0.000 2.325 248 D HA 0.138 4.780 4.640 0.003 0.000 0.225 248 D C 0.152 176.121 176.300 -0.552 0.000 1.096 248 D CA 0.266 54.056 54.000 -0.350 0.000 0.844 248 D CB -0.201 40.306 40.800 -0.489 0.000 0.925 248 D HN 0.650 nan 8.370 nan 0.000 0.513 249 W N 0.027 121.338 121.300 0.018 0.000 3.211 249 W HA 0.265 4.929 4.660 0.006 0.000 0.292 249 W C 0.802 177.333 176.519 0.020 0.000 1.268 249 W CA -0.154 57.202 57.345 0.019 0.000 1.702 249 W CB 0.462 29.934 29.460 0.020 0.000 1.092 249 W HN -0.153 nan 8.180 nan 0.000 0.643 250 L N 2.417 123.716 121.223 0.127 0.000 3.030 250 L HA 0.239 4.581 4.340 0.003 0.000 0.252 250 L C -1.260 175.624 176.870 0.023 0.000 1.316 250 L CA -0.971 53.921 54.840 0.087 0.000 0.975 250 L CB 0.452 42.566 42.059 0.092 0.000 1.357 250 L HN -0.242 nan 8.230 nan 0.000 0.534 251 P HA -0.085 nan 4.420 nan 0.000 0.230 251 P C 0.882 178.171 177.300 -0.018 0.000 1.158 251 P CA 0.694 63.766 63.100 -0.046 0.000 0.769 251 P CB 0.444 32.087 31.700 -0.095 0.000 0.807 252 A N -0.452 122.368 122.820 0.000 0.000 2.574 252 A HA 0.306 4.628 4.320 0.003 0.000 0.283 252 A C 0.621 178.213 177.584 0.014 0.000 1.270 252 A CA -0.007 52.034 52.037 0.005 0.000 0.945 252 A CB -0.427 18.577 19.000 0.008 0.000 1.127 252 A HN 0.216 nan 8.150 nan 0.000 0.522 253 T N -1.132 113.433 114.554 0.018 0.000 2.812 253 T HA 0.630 4.982 4.350 0.003 0.000 0.282 253 T C -0.687 174.022 174.700 0.015 0.000 0.990 253 T CA -0.081 62.031 62.100 0.020 0.000 0.960 253 T CB 1.533 70.419 68.868 0.031 0.000 0.948 253 T HN 0.170 nan 8.240 nan 0.000 0.438 254 T N 1.988 116.548 114.554 0.009 0.000 2.840 254 T HA 0.571 4.923 4.350 0.003 0.000 0.317 254 T C 0.914 175.613 174.700 -0.003 0.000 1.401 254 T CA 0.637 62.742 62.100 0.008 0.000 1.028 254 T CB 0.754 69.629 68.868 0.011 0.000 1.317 254 T HN 1.792 nan 8.240 nan 0.000 0.495 255 G N 2.605 111.404 108.800 -0.002 0.000 2.200 255 G HA2 -0.242 3.720 3.960 0.003 0.000 0.268 255 G HA3 -0.242 3.720 3.960 0.003 0.000 0.268 255 G C 0.012 174.892 174.900 -0.034 0.000 0.986 255 G CA 1.318 46.406 45.100 -0.021 0.000 0.677 255 G HN 1.055 nan 8.290 nan 0.000 0.532 256 D N -0.654 119.729 120.400 -0.028 0.000 2.624 256 D HA 0.661 5.303 4.640 0.003 0.000 0.257 256 D C 0.321 176.566 176.300 -0.091 0.000 1.167 256 D CA -1.296 52.677 54.000 -0.044 0.000 1.086 256 D CB 0.457 41.250 40.800 -0.012 0.000 1.210 256 D HN 0.298 nan 8.370 nan 0.000 0.631 257 I N -0.025 120.470 120.570 -0.124 0.000 2.476 257 I HA 0.248 4.420 4.170 0.003 0.000 0.281 257 I C -0.833 175.103 176.117 -0.301 0.000 1.040 257 I CA -0.848 60.276 61.300 -0.294 0.000 1.094 257 I CB 1.418 39.146 38.000 -0.453 0.000 1.219 257 I HN 0.129 nan 8.210 nan 0.000 0.450 258 I N 6.280 126.727 120.570 -0.206 0.000 2.471 258 I HA 0.048 4.220 4.170 0.003 0.000 0.286 258 I C -0.418 175.563 176.117 -0.227 0.000 1.079 258 I CA 0.257 61.501 61.300 -0.094 0.000 1.398 258 I CB -0.077 37.922 38.000 -0.001 0.000 1.403 258 I HN 0.268 nan 8.210 nan 0.000 0.530 259 Y N 5.591 125.894 120.300 0.006 0.000 2.425 259 Y HA 0.519 5.070 4.550 0.003 0.000 0.347 259 Y C 0.630 176.576 175.900 0.076 0.000 0.976 259 Y CA -0.774 57.322 58.100 -0.007 0.000 1.190 259 Y CB 0.774 39.179 38.460 -0.092 0.000 1.136 259 Y HN 0.613 nan 8.280 nan 0.000 0.517 260 A N 3.300 126.222 122.820 0.170 0.000 2.969 260 A HA 0.339 4.661 4.320 0.003 0.000 0.328 260 A C 0.044 177.723 177.584 0.159 0.000 1.355 260 A CA -0.442 51.720 52.037 0.208 0.000 1.018 260 A CB -0.476 18.644 19.000 0.200 0.000 1.159 260 A HN 0.764 nan 8.150 nan 0.000 0.505 261 D N 0.197 120.654 120.400 0.094 0.000 2.651 261 D HA 0.188 4.830 4.640 0.003 0.000 0.280 261 D C 0.861 177.139 176.300 -0.038 0.000 1.496 261 D CA 0.483 54.349 54.000 -0.222 0.000 0.792 261 D CB -0.502 40.380 40.800 0.137 0.000 1.144 261 D HN 1.005 nan 8.370 nan 0.000 0.470 262 G N 0.409 109.336 108.800 0.212 0.000 2.175 262 G HA2 -0.151 3.811 3.960 0.003 0.000 0.265 262 G HA3 -0.151 3.811 3.960 0.003 0.000 0.265 262 G C 1.259 176.237 174.900 0.131 0.000 0.979 262 G CA 0.761 46.041 45.100 0.300 0.000 0.663 262 G HN 1.503 nan 8.290 nan 0.000 0.533 263 G N -1.338 107.516 108.800 0.089 0.000 2.141 263 G HA2 0.116 4.078 3.960 0.003 0.000 0.242 263 G HA3 0.116 4.078 3.960 0.003 0.000 0.242 263 G C 1.574 176.382 174.900 -0.153 0.000 0.982 263 G CA 1.216 46.305 45.100 -0.018 0.000 0.662 263 G HN 2.036 nan 8.290 nan 0.000 0.527 264 A N 0.582 123.283 122.820 -0.198 0.000 1.940 264 A HA 0.009 4.331 4.320 0.003 0.000 0.219 264 A C 1.837 179.182 177.584 -0.399 0.000 1.176 264 A CA 2.388 54.135 52.037 -0.482 0.000 0.631 264 A CB -0.839 17.452 19.000 -1.182 0.000 0.814 264 A HN 1.718 nan 8.150 nan 0.000 0.446 265 H N -0.831 118.035 119.070 -0.339 0.000 2.518 265 H HA -0.032 4.526 4.556 0.004 0.000 0.289 265 H C 1.522 176.679 175.328 -0.285 0.000 1.051 265 H CA 1.698 57.558 56.048 -0.314 0.000 1.280 265 H CB -0.596 28.971 29.762 -0.325 0.000 1.380 265 H HN 0.435 nan 8.280 nan 0.000 0.566 266 T N -2.361 111.797 114.554 -0.659 0.000 3.144 266 T HA 0.112 4.464 4.350 0.003 0.000 0.249 266 T C 0.320 174.834 174.700 -0.310 0.000 1.089 266 T CA -0.528 61.252 62.100 -0.534 0.000 0.989 266 T CB 0.118 68.692 68.868 -0.490 0.000 0.992 266 T HN 0.290 nan 8.240 nan 0.000 0.540 267 Q N 0.399 120.032 119.800 -0.277 0.000 2.347 267 Q HA 0.435 4.777 4.340 0.003 0.000 0.271 267 Q C 0.135 176.018 176.000 -0.195 0.000 1.064 267 Q CA -0.690 54.988 55.803 -0.209 0.000 0.800 267 Q CB 2.410 31.030 28.738 -0.197 0.000 1.304 267 Q HN 0.157 nan 8.270 nan 0.000 0.438 268 L N 2.853 123.986 121.223 -0.150 0.000 2.162 268 L HA 0.206 4.548 4.340 0.003 0.000 0.205 268 L C 0.406 177.200 176.870 -0.127 0.000 1.086 268 L CA 1.596 56.359 54.840 -0.130 0.000 0.778 268 L CB 0.231 42.231 42.059 -0.099 0.000 0.928 268 L HN 0.673 nan 8.230 nan 0.000 0.446 269 L N 0.000 121.152 121.223 -0.119 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 269 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502