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 1bvr_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.717 174.700 0.029 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 G N -0.684 108.140 108.800 0.040 0.000 2.345 3 G HA2 0.532 4.505 3.960 0.021 0.000 0.285 3 G HA3 0.532 4.505 3.960 0.021 0.000 0.285 3 G C 0.586 175.527 174.900 0.067 0.000 1.297 3 G CA 0.242 45.368 45.100 0.044 0.000 0.875 3 G HN 1.393 nan 8.290 nan 0.000 0.506 4 L N -0.663 120.602 121.223 0.071 0.000 2.021 4 L HA 0.008 4.360 4.340 0.021 0.000 0.215 4 L C 1.372 178.307 176.870 0.109 0.000 1.074 4 L CA 1.817 56.721 54.840 0.108 0.000 0.760 4 L CB -0.494 41.619 42.059 0.089 0.000 0.889 4 L HN 0.401 nan 8.230 nan 0.000 0.433 5 L N 0.930 122.196 121.223 0.072 0.000 3.084 5 L HA 0.224 4.576 4.340 0.021 0.000 0.238 5 L C 0.220 177.115 176.870 0.042 0.000 1.327 5 L CA -0.151 54.722 54.840 0.056 0.000 1.094 5 L CB -0.841 41.243 42.059 0.043 0.000 1.477 5 L HN 0.200 nan 8.230 nan 0.000 0.514 6 D N 0.851 121.280 120.400 0.048 0.000 2.417 6 D HA 0.170 4.823 4.640 0.021 0.000 0.250 6 D C 1.289 177.605 176.300 0.026 0.000 1.166 6 D CA 1.179 55.200 54.000 0.036 0.000 0.881 6 D CB 1.364 42.189 40.800 0.042 0.000 1.164 6 D HN 0.578 nan 8.370 nan 0.000 0.467 7 G N 4.014 112.826 108.800 0.019 0.000 2.245 7 G HA2 -0.310 3.662 3.960 0.021 0.000 0.264 7 G HA3 -0.310 3.662 3.960 0.021 0.000 0.264 7 G C 0.296 175.202 174.900 0.011 0.000 0.985 7 G CA 0.536 45.644 45.100 0.014 0.000 0.625 7 G HN 0.594 nan 8.290 nan 0.000 0.536 8 K N 0.794 121.202 120.400 0.013 0.000 2.298 8 K HA 0.444 4.777 4.320 0.021 0.000 0.280 8 K C 0.452 177.057 176.600 0.009 0.000 1.032 8 K CA -0.322 55.972 56.287 0.010 0.000 0.958 8 K CB 0.714 33.222 32.500 0.014 0.000 0.978 8 K HN 0.240 nan 8.250 nan 0.000 0.472 9 R N 3.407 123.911 120.500 0.006 0.000 2.204 9 R HA 0.329 4.681 4.340 0.021 0.000 0.341 9 R C -0.311 175.992 176.300 0.005 0.000 1.035 9 R CA -0.264 55.839 56.100 0.005 0.000 0.887 9 R CB 0.304 30.606 30.300 0.004 0.000 1.114 9 R HN 0.459 nan 8.270 nan 0.000 0.473 10 I N 4.248 124.821 120.570 0.005 0.000 2.378 10 I HA 0.281 4.463 4.170 0.021 0.000 0.291 10 I C -0.101 176.019 176.117 0.005 0.000 0.992 10 I CA -0.910 60.395 61.300 0.008 0.000 1.154 10 I CB 1.810 39.817 38.000 0.012 0.000 1.315 10 I HN 0.387 nan 8.210 nan 0.000 0.448 11 L N 7.755 128.984 121.223 0.010 0.000 2.350 11 L HA 0.609 4.962 4.340 0.021 0.000 0.275 11 L C -0.894 175.986 176.870 0.017 0.000 1.099 11 L CA -0.471 54.376 54.840 0.010 0.000 0.808 11 L CB 1.165 43.231 42.059 0.013 0.000 1.149 11 L HN 0.412 nan 8.230 nan 0.000 0.442 12 V N 2.623 122.543 119.914 0.009 0.000 2.532 12 V HA 0.459 4.591 4.120 0.021 0.000 0.294 12 V C -0.110 175.987 176.094 0.005 0.000 1.036 12 V CA -0.527 61.779 62.300 0.010 0.000 0.876 12 V CB 1.005 32.822 31.823 -0.009 0.000 1.012 12 V HN 0.842 nan 8.190 nan 0.000 0.432 13 S N 2.312 118.016 115.700 0.007 0.000 2.758 13 S HA 0.892 5.374 4.470 0.021 0.000 0.292 13 S C 1.003 175.585 174.600 -0.030 0.000 1.131 13 S CA 0.058 58.251 58.200 -0.013 0.000 0.997 13 S CB 1.566 64.752 63.200 -0.023 0.000 1.111 13 S HN 2.547 nan 8.310 nan 0.000 0.552 14 G N -0.303 108.469 108.800 -0.047 0.000 2.143 14 G HA2 -0.192 3.780 3.960 0.021 0.000 0.249 14 G HA3 -0.192 3.780 3.960 0.021 0.000 0.249 14 G C -0.146 174.758 174.900 0.006 0.000 0.981 14 G CA 0.097 45.169 45.100 -0.046 0.000 0.665 14 G HN 0.782 nan 8.290 nan 0.000 0.528 15 I N 0.359 120.948 120.570 0.032 0.000 2.325 15 I HA 0.437 4.619 4.170 0.021 0.000 0.291 15 I C 1.254 177.411 176.117 0.067 0.000 1.019 15 I CA -0.573 60.772 61.300 0.074 0.000 1.302 15 I CB 1.247 39.315 38.000 0.113 0.000 1.401 15 I HN 0.081 nan 8.210 nan 0.000 0.485 16 I N 4.828 125.431 120.570 0.055 0.000 4.471 16 I HA 0.119 4.301 4.170 0.021 0.000 0.326 16 I C 0.648 176.773 176.117 0.013 0.000 1.300 16 I CA 0.711 62.036 61.300 0.043 0.000 1.237 16 I CB 0.615 38.642 38.000 0.046 0.000 1.195 16 I HN 0.713 nan 8.210 nan 0.000 0.427 17 T N -2.876 111.670 114.554 -0.014 0.000 2.731 17 T HA 0.300 4.662 4.350 0.021 0.000 0.300 17 T C -0.171 174.379 174.700 -0.251 0.000 1.283 17 T CA 0.044 62.082 62.100 -0.104 0.000 1.005 17 T CB 0.944 69.757 68.868 -0.092 0.000 1.420 17 T HN 0.057 nan 8.240 nan 0.000 0.503 18 D N -0.065 120.027 120.400 -0.513 0.000 2.336 18 D HA 0.069 4.722 4.640 0.021 0.000 0.229 18 D C 1.629 177.583 176.300 -0.577 0.000 1.061 18 D CA 0.462 53.788 54.000 -1.122 0.000 0.875 18 D CB -0.206 39.835 40.800 -1.264 0.000 0.904 18 D HN 0.504 nan 8.370 nan 0.000 0.525 19 S N -1.405 114.154 115.700 -0.235 0.000 2.502 19 S HA 0.118 4.601 4.470 0.021 0.000 0.215 19 S C 0.871 175.508 174.600 0.062 0.000 1.009 19 S CA -0.590 57.600 58.200 -0.017 0.000 0.908 19 S CB -0.257 62.940 63.200 -0.005 0.000 0.801 19 S HN 0.027 nan 8.310 nan 0.000 0.505 20 S N 1.875 117.579 115.700 0.007 0.000 2.552 20 S HA 0.263 4.745 4.470 0.021 0.000 0.289 20 S C 1.177 175.867 174.600 0.151 0.000 1.304 20 S CA -0.313 57.933 58.200 0.077 0.000 1.063 20 S CB 0.334 63.576 63.200 0.071 0.000 0.848 20 S HN 0.385 nan 8.310 nan 0.000 0.499 21 I N 2.226 122.907 120.570 0.184 0.000 2.264 21 I HA -0.273 3.909 4.170 0.021 0.000 0.248 21 I C 2.467 178.692 176.117 0.181 0.000 1.111 21 I CA 1.334 62.778 61.300 0.241 0.000 1.382 21 I CB -0.423 37.679 38.000 0.170 0.000 1.060 21 I HN 0.830 nan 8.210 nan 0.000 0.418 22 A N 0.286 123.174 122.820 0.113 0.000 1.940 22 A HA -0.286 4.046 4.320 0.021 0.000 0.219 22 A C 2.194 179.804 177.584 0.043 0.000 1.176 22 A CA 1.560 53.638 52.037 0.069 0.000 0.631 22 A CB -0.956 18.072 19.000 0.046 0.000 0.814 22 A HN 0.482 nan 8.150 nan 0.000 0.446 23 F N 0.116 120.002 119.950 -0.105 0.000 2.146 23 F HA -0.175 4.364 4.527 0.020 0.000 0.298 23 F C 2.521 178.193 175.800 -0.213 0.000 1.096 23 F CA 2.067 59.948 58.000 -0.197 0.000 1.275 23 F CB -0.180 38.626 39.000 -0.323 0.000 1.008 23 F HN 0.365 nan 8.300 nan 0.000 0.480 24 H N 0.054 119.239 119.070 0.193 0.000 2.389 24 H HA -0.059 4.509 4.556 0.020 0.000 0.299 24 H C 2.483 177.816 175.328 0.008 0.000 1.081 24 H CA 1.868 57.978 56.048 0.103 0.000 1.345 24 H CB -0.587 29.248 29.762 0.122 0.000 1.393 24 H HN 0.341 nan 8.280 nan 0.000 0.520 25 I N 0.662 121.297 120.570 0.107 0.000 2.286 25 I HA -0.216 3.967 4.170 0.021 0.000 0.248 25 I C 2.727 178.834 176.117 -0.017 0.000 1.115 25 I CA 0.939 62.271 61.300 0.054 0.000 1.392 25 I CB -0.222 37.811 38.000 0.055 0.000 1.065 25 I HN 0.155 nan 8.210 nan 0.000 0.418 26 A N 0.836 123.596 122.820 -0.101 0.000 1.897 26 A HA -0.184 4.149 4.320 0.021 0.000 0.215 26 A C 2.459 179.927 177.584 -0.193 0.000 1.181 26 A CA 1.337 53.274 52.037 -0.167 0.000 0.620 26 A CB -0.544 18.297 19.000 -0.266 0.000 0.821 26 A HN 0.344 nan 8.150 nan 0.000 0.443 27 R N -0.028 120.313 120.500 -0.265 0.000 2.080 27 R HA -0.122 4.230 4.340 0.021 0.000 0.236 27 R C 1.859 178.123 176.300 -0.060 0.000 1.137 27 R CA 2.185 58.172 56.100 -0.189 0.000 0.943 27 R CB -0.536 29.684 30.300 -0.133 0.000 0.846 27 R HN 0.269 nan 8.270 nan 0.000 0.431 28 V N 1.354 121.262 119.914 -0.010 0.000 2.358 28 V HA -0.176 3.956 4.120 0.021 0.000 0.246 28 V C 2.638 178.735 176.094 0.006 0.000 1.047 28 V CA 1.788 64.098 62.300 0.016 0.000 1.035 28 V CB -0.926 30.922 31.823 0.042 0.000 0.658 28 V HN 0.571 nan 8.190 nan 0.000 0.452 29 A N -0.732 122.085 122.820 -0.004 0.000 1.883 29 A HA -0.333 3.999 4.320 0.021 0.000 0.217 29 A C 2.231 179.809 177.584 -0.009 0.000 1.186 29 A CA 2.282 54.319 52.037 -0.000 0.000 0.624 29 A CB -0.569 18.426 19.000 -0.007 0.000 0.822 29 A HN 0.595 nan 8.150 nan 0.000 0.444 30 Q N -0.726 119.055 119.800 -0.032 0.000 2.084 30 Q HA -0.204 4.148 4.340 0.021 0.000 0.202 30 Q C 2.047 178.039 176.000 -0.013 0.000 0.978 30 Q CA 1.766 57.551 55.803 -0.031 0.000 0.844 30 Q CB -0.148 28.555 28.738 -0.057 0.000 0.898 30 Q HN 0.807 nan 8.270 nan 0.000 0.426 31 E N 0.049 120.243 120.200 -0.010 0.000 2.077 31 E HA -0.195 4.168 4.350 0.021 0.000 0.193 31 E C 1.800 178.406 176.600 0.010 0.000 0.989 31 E CA 0.744 57.146 56.400 0.002 0.000 0.800 31 E CB 0.043 29.748 29.700 0.008 0.000 0.746 31 E HN 0.250 nan 8.360 nan 0.000 0.452 32 Q N -0.599 119.209 119.800 0.014 0.000 2.515 32 Q HA -0.003 4.349 4.340 0.021 0.000 0.212 32 Q C 1.320 177.335 176.000 0.025 0.000 0.970 32 Q CA 1.020 56.837 55.803 0.024 0.000 0.941 32 Q CB 0.589 29.348 28.738 0.034 0.000 0.998 32 Q HN 0.505 nan 8.270 nan 0.000 0.518 33 G N -0.600 108.210 108.800 0.016 0.000 2.213 33 G HA2 -0.249 3.723 3.960 0.021 0.000 0.226 33 G HA3 -0.249 3.723 3.960 0.021 0.000 0.226 33 G C 0.420 175.328 174.900 0.013 0.000 0.992 33 G CA 0.005 45.114 45.100 0.015 0.000 0.632 33 G HN 0.639 nan 8.290 nan 0.000 0.511 34 A N 0.118 122.946 122.820 0.012 0.000 2.425 34 A HA 0.586 4.918 4.320 0.021 0.000 0.242 34 A C 0.575 178.159 177.584 -0.000 0.000 1.077 34 A CA 0.950 52.992 52.037 0.009 0.000 0.781 34 A CB 0.409 19.415 19.000 0.010 0.000 1.020 34 A HN 0.698 nan 8.150 nan 0.000 0.494 35 Q N 1.219 121.019 119.800 0.000 0.000 2.314 35 Q HA 0.553 4.906 4.340 0.021 0.000 0.259 35 Q C -1.354 174.642 176.000 -0.007 0.000 0.951 35 Q CA -0.324 55.477 55.803 -0.004 0.000 0.909 35 Q CB 0.628 29.365 28.738 -0.000 0.000 1.236 35 Q HN 0.705 nan 8.270 nan 0.000 0.444 36 L N 2.889 124.103 121.223 -0.014 0.000 2.360 36 L HA 0.606 4.958 4.340 0.021 0.000 0.271 36 L C -0.533 176.330 176.870 -0.012 0.000 1.057 36 L CA -1.083 53.747 54.840 -0.017 0.000 0.803 36 L CB 1.814 43.852 42.059 -0.035 0.000 1.207 36 L HN 0.363 nan 8.230 nan 0.000 0.445 37 V N 3.612 123.521 119.914 -0.009 0.000 2.398 37 V HA 0.344 4.476 4.120 0.021 0.000 0.282 37 V C -0.089 176.002 176.094 -0.004 0.000 1.014 37 V CA -0.320 61.978 62.300 -0.004 0.000 0.838 37 V CB 1.625 33.449 31.823 0.002 0.000 1.018 37 V HN 0.488 nan 8.190 nan 0.000 0.432 38 L N 4.608 125.828 121.223 -0.006 0.000 2.334 38 L HA 0.709 5.061 4.340 0.021 0.000 0.277 38 L C 0.609 177.481 176.870 0.003 0.000 1.075 38 L CA -0.152 54.684 54.840 -0.005 0.000 0.804 38 L CB 1.760 43.813 42.059 -0.010 0.000 1.174 38 L HN 0.715 nan 8.230 nan 0.000 0.438 39 T N -0.768 113.789 114.554 0.005 0.000 2.856 39 T HA 0.793 5.156 4.350 0.021 0.000 0.283 39 T C -0.178 174.529 174.700 0.011 0.000 1.008 39 T CA -0.731 61.373 62.100 0.006 0.000 0.997 39 T CB 2.018 70.888 68.868 0.003 0.000 0.992 39 T HN 0.729 nan 8.240 nan 0.000 0.454 40 G N 1.152 109.962 108.800 0.017 0.000 2.571 40 G HA2 0.542 4.515 3.960 0.021 0.000 0.304 40 G HA3 0.542 4.515 3.960 0.021 0.000 0.304 40 G C -0.345 174.604 174.900 0.081 0.000 1.314 40 G CA -0.864 44.262 45.100 0.043 0.000 0.975 40 G HN 0.546 nan 8.290 nan 0.000 0.485 41 F N 1.423 121.318 119.950 -0.092 0.000 1.979 41 F HA 0.040 4.580 4.527 0.022 0.000 0.295 41 F C 1.986 177.715 175.800 -0.119 0.000 1.222 41 F CA 2.441 60.367 58.000 -0.124 0.000 1.165 41 F CB -0.042 38.892 39.000 -0.109 0.000 0.968 41 F HN 0.614 nan 8.300 nan 0.000 0.493 42 D N -2.314 117.903 120.400 -0.305 0.000 2.318 42 D HA 0.098 4.750 4.640 0.021 0.000 0.294 42 D C 0.708 176.895 176.300 -0.189 0.000 1.091 42 D CA -0.204 53.559 54.000 -0.396 0.000 0.883 42 D CB -0.266 40.112 40.800 -0.704 0.000 1.545 42 D HN 0.093 nan 8.370 nan 0.000 0.513 43 R N 1.480 121.908 120.500 -0.120 0.000 4.576 43 R HA 0.141 4.493 4.340 0.021 0.000 0.185 43 R C 0.883 177.161 176.300 -0.036 0.000 1.837 43 R CA -0.194 55.866 56.100 -0.065 0.000 1.520 43 R CB 0.024 30.303 30.300 -0.035 0.000 1.403 43 R HN 0.347 nan 8.270 nan 0.000 0.831 44 L N 0.642 121.839 121.223 -0.044 0.000 2.012 44 L HA -0.238 4.114 4.340 0.021 0.000 0.210 44 L C 2.407 179.270 176.870 -0.011 0.000 1.073 44 L CA 1.945 56.772 54.840 -0.022 0.000 0.748 44 L CB -0.430 41.615 42.059 -0.025 0.000 0.891 44 L HN 0.437 nan 8.230 nan 0.000 0.431 45 R N -0.469 120.021 120.500 -0.016 0.000 2.148 45 R HA -0.144 4.209 4.340 0.021 0.000 0.223 45 R C 2.297 178.594 176.300 -0.006 0.000 1.088 45 R CA 0.720 56.814 56.100 -0.010 0.000 0.985 45 R CB 0.069 30.361 30.300 -0.013 0.000 0.880 45 R HN 0.301 nan 8.270 nan 0.000 0.451 46 L N 1.026 122.243 121.223 -0.010 0.000 2.022 46 L HA -0.037 4.316 4.340 0.021 0.000 0.204 46 L C 2.192 179.064 176.870 0.002 0.000 1.076 46 L CA 1.212 56.047 54.840 -0.007 0.000 0.749 46 L CB -0.199 41.852 42.059 -0.013 0.000 0.903 46 L HN 0.222 nan 8.230 nan 0.000 0.439 47 I N -2.605 117.970 120.570 0.009 0.000 2.916 47 I HA -0.185 3.997 4.170 0.021 0.000 0.267 47 I C 2.264 178.403 176.117 0.037 0.000 1.263 47 I CA 0.797 62.113 61.300 0.026 0.000 1.471 47 I CB -0.746 37.276 38.000 0.036 0.000 1.089 47 I HN 0.484 nan 8.210 nan 0.000 0.468 48 Q N 2.336 122.151 119.800 0.024 0.000 1.993 48 Q HA -0.222 4.130 4.340 0.021 0.000 0.202 48 Q C 2.378 178.398 176.000 0.034 0.000 0.984 48 Q CA 1.863 57.681 55.803 0.026 0.000 0.837 48 Q CB -0.403 28.343 28.738 0.014 0.000 0.902 48 Q HN 0.572 nan 8.270 nan 0.000 0.423 49 R N -0.091 120.423 120.500 0.023 0.000 2.133 49 R HA -0.159 4.193 4.340 0.021 0.000 0.247 49 R C 2.358 178.680 176.300 0.037 0.000 1.151 49 R CA 1.628 57.741 56.100 0.022 0.000 0.971 49 R CB -0.295 30.009 30.300 0.007 0.000 0.866 49 R HN 0.298 nan 8.270 nan 0.000 0.447 50 I N 0.012 120.608 120.570 0.043 0.000 2.286 50 I HA -0.200 3.982 4.170 0.021 0.000 0.245 50 I C 2.258 178.504 176.117 0.214 0.000 1.104 50 I CA 1.557 62.896 61.300 0.064 0.000 1.397 50 I CB -0.378 37.630 38.000 0.014 0.000 1.072 50 I HN 0.334 nan 8.210 nan 0.000 0.417 51 T N -2.784 111.877 114.554 0.178 0.000 3.077 51 T HA -0.135 4.227 4.350 0.021 0.000 0.269 51 T C 1.052 175.820 174.700 0.113 0.000 1.146 51 T CA 1.276 63.475 62.100 0.165 0.000 1.091 51 T CB -0.634 68.276 68.868 0.071 0.000 0.892 51 T HN 0.299 nan 8.240 nan 0.000 0.533 52 D N 0.511 120.974 120.400 0.106 0.000 2.312 52 D HA 0.045 4.697 4.640 0.021 0.000 0.211 52 D C 2.291 178.649 176.300 0.096 0.000 0.964 52 D CA 0.270 54.313 54.000 0.072 0.000 0.877 52 D CB 0.117 40.947 40.800 0.049 0.000 0.924 52 D HN 0.167 nan 8.370 nan 0.000 0.515 53 R N 0.184 120.793 120.500 0.182 0.000 2.193 53 R HA 0.090 4.442 4.340 0.021 0.000 0.213 53 R C 0.390 176.810 176.300 0.201 0.000 1.055 53 R CA 0.103 56.342 56.100 0.232 0.000 0.995 53 R CB -0.554 29.946 30.300 0.334 0.000 0.893 53 R HN 0.278 nan 8.270 nan 0.000 0.459 54 L N 3.944 125.213 121.223 0.076 0.000 2.513 54 L HA 0.015 4.367 4.340 0.021 0.000 0.272 54 L C -0.834 176.009 176.870 -0.044 0.000 1.187 54 L CA -1.042 53.719 54.840 -0.131 0.000 0.895 54 L CB 0.159 42.075 42.059 -0.239 0.000 1.147 54 L HN -0.062 nan 8.230 nan 0.000 0.483 55 P HA -0.254 nan 4.420 nan 0.000 0.221 55 P C 0.207 177.500 177.300 -0.013 0.000 1.153 55 P CA 1.601 64.694 63.100 -0.012 0.000 0.858 55 P CB 0.190 31.880 31.700 -0.016 0.000 0.783 56 A N -0.819 121.984 122.820 -0.029 0.000 2.515 56 A HA 0.529 4.861 4.320 0.021 0.000 0.296 56 A C -0.487 177.084 177.584 -0.022 0.000 1.094 56 A CA -0.970 51.055 52.037 -0.020 0.000 0.718 56 A CB 1.217 20.205 19.000 -0.019 0.000 1.307 56 A HN 0.031 nan 8.150 nan 0.000 0.408 57 K N 0.692 121.085 120.400 -0.011 0.000 2.379 57 K HA 0.602 4.934 4.320 0.021 0.000 0.284 57 K C -0.248 176.344 176.600 -0.013 0.000 1.044 57 K CA 0.262 56.544 56.287 -0.009 0.000 0.974 57 K CB 0.988 33.488 32.500 -0.001 0.000 0.962 57 K HN 0.883 nan 8.250 nan 0.000 0.474 58 A N 4.560 127.371 122.820 -0.016 0.000 2.357 58 A HA 0.382 4.714 4.320 0.021 0.000 0.295 58 A C -2.505 175.074 177.584 -0.008 0.000 1.121 58 A CA -1.850 50.177 52.037 -0.016 0.000 0.742 58 A CB 0.741 19.722 19.000 -0.031 0.000 1.181 58 A HN 0.710 nan 8.150 nan 0.000 0.454 59 P HA -0.012 nan 4.420 nan 0.000 0.258 59 P C -0.469 176.833 177.300 0.004 0.000 1.187 59 P CA 0.086 63.188 63.100 0.002 0.000 0.767 59 P CB 0.515 32.217 31.700 0.004 0.000 0.770 60 L N 5.557 126.784 121.223 0.006 0.000 2.319 60 L HA 0.321 4.673 4.340 0.021 0.000 0.280 60 L C 0.030 176.906 176.870 0.011 0.000 1.099 60 L CA -0.235 54.610 54.840 0.009 0.000 0.828 60 L CB 0.004 42.070 42.059 0.011 0.000 1.150 60 L HN 0.357 nan 8.230 nan 0.000 0.442 61 L N 3.730 124.960 121.223 0.012 0.000 2.341 61 L HA 0.472 4.824 4.340 0.021 0.000 0.267 61 L C 0.024 176.900 176.870 0.011 0.000 1.009 61 L CA -0.766 54.084 54.840 0.017 0.000 0.819 61 L CB 2.430 44.502 42.059 0.021 0.000 1.323 61 L HN 0.542 nan 8.230 nan 0.000 0.425 62 E N 2.164 122.375 120.200 0.017 0.000 2.259 62 E HA 0.439 4.802 4.350 0.021 0.000 0.281 62 E C -1.509 175.030 176.600 -0.102 0.000 1.027 62 E CA -0.572 55.815 56.400 -0.023 0.000 0.838 62 E CB 1.318 31.025 29.700 0.011 0.000 1.066 62 E HN 0.346 nan 8.360 nan 0.000 0.401 63 L N 5.133 126.247 121.223 -0.182 0.000 2.555 63 L HA 0.307 4.659 4.340 0.021 0.000 0.264 63 L C -1.805 174.937 176.870 -0.214 0.000 0.972 63 L CA -0.503 54.187 54.840 -0.251 0.000 0.876 63 L CB 1.779 43.799 42.059 -0.066 0.000 1.216 63 L HN 0.469 nan 8.230 nan 0.000 0.415 64 D N 3.253 123.386 120.400 -0.444 0.000 2.373 64 D HA 0.233 4.886 4.640 0.021 0.000 0.227 64 D C 1.245 177.553 176.300 0.012 0.000 1.091 64 D CA -0.104 53.907 54.000 0.020 0.000 0.840 64 D CB 1.608 42.530 40.800 0.203 0.000 1.060 64 D HN 0.392 nan 8.370 nan 0.000 0.502 65 V N 2.249 122.130 119.914 -0.054 0.000 2.568 65 V HA -0.246 3.886 4.120 0.021 0.000 0.253 65 V C 1.615 177.713 176.094 0.007 0.000 1.072 65 V CA 1.461 63.764 62.300 0.004 0.000 1.084 65 V CB -0.891 30.938 31.823 0.009 0.000 0.676 65 V HN 0.561 nan 8.190 nan 0.000 0.469 66 Q N 0.932 120.679 119.800 -0.090 0.000 2.435 66 Q HA 0.072 4.424 4.340 0.021 0.000 0.207 66 Q C 0.993 176.987 176.000 -0.009 0.000 0.956 66 Q CA 0.499 56.175 55.803 -0.212 0.000 0.917 66 Q CB -0.079 28.483 28.738 -0.293 0.000 0.997 66 Q HN 0.808 nan 8.270 nan 0.000 0.497 67 N N 0.725 119.496 118.700 0.119 0.000 2.457 67 N HA 0.018 4.770 4.740 0.021 0.000 0.250 67 N C -0.287 175.304 175.510 0.135 0.000 0.982 67 N CA -0.074 53.065 53.050 0.148 0.000 0.941 67 N CB 1.023 39.660 38.487 0.250 0.000 1.120 67 N HN -0.071 nan 8.380 nan 0.000 0.505 68 E N 2.098 122.352 120.200 0.091 0.000 2.396 68 E HA -0.167 4.196 4.350 0.021 0.000 0.200 68 E C 0.854 177.481 176.600 0.045 0.000 1.023 68 E CA 1.191 57.640 56.400 0.082 0.000 0.857 68 E CB 0.213 29.956 29.700 0.072 0.000 0.775 68 E HN 0.700 nan 8.360 nan 0.000 0.525 69 E N -0.698 119.498 120.200 -0.006 0.000 2.112 69 E HA -0.105 4.257 4.350 0.021 0.000 0.190 69 E C 1.738 178.304 176.600 -0.056 0.000 0.979 69 E CA 0.606 56.963 56.400 -0.071 0.000 0.814 69 E CB -0.086 29.515 29.700 -0.166 0.000 0.762 69 E HN 0.399 nan 8.360 nan 0.000 0.460 70 H N 0.555 119.644 119.070 0.032 0.000 2.326 70 H HA -0.063 4.506 4.556 0.021 0.000 0.301 70 H C 2.247 177.597 175.328 0.036 0.000 1.081 70 H CA 0.857 56.926 56.048 0.035 0.000 1.334 70 H CB -0.090 29.700 29.762 0.047 0.000 1.385 70 H HN 0.059 nan 8.280 nan 0.000 0.504 71 L N 0.870 122.202 121.223 0.181 0.000 1.971 71 L HA -0.176 4.176 4.340 0.021 0.000 0.215 71 L C 2.834 179.750 176.870 0.075 0.000 1.072 71 L CA 1.906 56.814 54.840 0.113 0.000 0.758 71 L CB -1.383 40.742 42.059 0.110 0.000 0.889 71 L HN 0.216 nan 8.230 nan 0.000 0.433 72 A N -0.551 122.306 122.820 0.061 0.000 1.884 72 A HA -0.313 4.020 4.320 0.021 0.000 0.219 72 A C 2.462 180.067 177.584 0.036 0.000 1.197 72 A CA 2.997 55.057 52.037 0.039 0.000 0.637 72 A CB -1.223 17.793 19.000 0.027 0.000 0.827 72 A HN 0.604 nan 8.150 nan 0.000 0.450 73 S N -0.170 115.555 115.700 0.041 0.000 2.419 73 S HA -0.102 4.380 4.470 0.021 0.000 0.233 73 S C 1.825 176.454 174.600 0.047 0.000 1.016 73 S CA 1.089 59.313 58.200 0.040 0.000 0.974 73 S CB -0.794 62.432 63.200 0.044 0.000 0.786 73 S HN 0.469 nan 8.310 nan 0.000 0.492 74 L N 1.550 122.808 121.223 0.058 0.000 1.980 74 L HA -0.327 4.026 4.340 0.021 0.000 0.232 74 L C 3.035 179.922 176.870 0.029 0.000 1.092 74 L CA 2.244 57.112 54.840 0.047 0.000 0.808 74 L CB -1.216 40.869 42.059 0.044 0.000 0.908 74 L HN 0.496 nan 8.230 nan 0.000 0.442 75 A N -0.435 122.397 122.820 0.019 0.000 1.884 75 A HA -0.243 4.089 4.320 0.021 0.000 0.219 75 A C 2.244 179.838 177.584 0.016 0.000 1.197 75 A CA 2.236 54.279 52.037 0.012 0.000 0.637 75 A CB -1.586 17.419 19.000 0.008 0.000 0.827 75 A HN 0.651 nan 8.150 nan 0.000 0.450 76 G N -0.481 108.330 108.800 0.019 0.000 2.586 76 G HA2 -0.321 3.651 3.960 0.021 0.000 0.218 76 G HA3 -0.321 3.651 3.960 0.021 0.000 0.218 76 G C 1.721 176.633 174.900 0.019 0.000 1.216 76 G CA 1.239 46.350 45.100 0.019 0.000 0.786 76 G HN 0.626 nan 8.290 nan 0.000 0.583 77 R N -0.210 120.304 120.500 0.024 0.000 2.094 77 R HA -0.074 4.278 4.340 0.021 0.000 0.239 77 R C 2.670 178.981 176.300 0.019 0.000 1.137 77 R CA 1.395 57.509 56.100 0.023 0.000 0.943 77 R CB -1.057 29.262 30.300 0.032 0.000 0.850 77 R HN 0.273 nan 8.270 nan 0.000 0.433 78 V N 1.081 121.006 119.914 0.018 0.000 2.313 78 V HA -0.337 3.796 4.120 0.021 0.000 0.253 78 V C 2.257 178.358 176.094 0.011 0.000 1.070 78 V CA 2.448 64.756 62.300 0.013 0.000 1.057 78 V CB -0.787 31.042 31.823 0.011 0.000 0.653 78 V HN 0.480 nan 8.190 nan 0.000 0.450 79 T N -0.703 113.859 114.554 0.012 0.000 2.746 79 T HA -0.221 4.142 4.350 0.021 0.000 0.267 79 T C 1.959 176.665 174.700 0.010 0.000 1.039 79 T CA 1.668 63.774 62.100 0.011 0.000 1.142 79 T CB -0.287 68.588 68.868 0.012 0.000 0.866 79 T HN 0.641 nan 8.240 nan 0.000 0.444 80 E N 1.489 121.696 120.200 0.011 0.000 2.106 80 E HA -0.085 4.277 4.350 0.021 0.000 0.192 80 E C 2.377 178.982 176.600 0.009 0.000 0.984 80 E CA 1.229 57.635 56.400 0.010 0.000 0.806 80 E CB -0.280 29.427 29.700 0.011 0.000 0.750 80 E HN 0.450 nan 8.360 nan 0.000 0.458 81 A N 1.722 124.548 122.820 0.010 0.000 1.902 81 A HA -0.146 4.186 4.320 0.021 0.000 0.217 81 A C 2.334 179.922 177.584 0.006 0.000 1.181 81 A CA 1.947 53.989 52.037 0.008 0.000 0.623 81 A CB -0.672 18.333 19.000 0.009 0.000 0.818 81 A HN 0.490 nan 8.150 nan 0.000 0.443 82 I N -4.799 115.775 120.570 0.007 0.000 2.628 82 I HA 0.529 4.712 4.170 0.021 0.000 0.255 82 I C 1.050 177.171 176.117 0.006 0.000 1.119 82 I CA 0.517 61.820 61.300 0.006 0.000 1.448 82 I CB -0.357 37.647 38.000 0.006 0.000 1.133 82 I HN 0.456 nan 8.210 nan 0.000 0.438 83 G N 1.002 109.806 108.800 0.007 0.000 2.339 83 G HA2 0.376 4.348 3.960 0.021 0.000 0.381 83 G HA3 0.376 4.348 3.960 0.021 0.000 0.381 83 G C -1.309 173.596 174.900 0.007 0.000 1.400 83 G CA -0.449 44.656 45.100 0.007 0.000 1.002 83 G HN 0.575 nan 8.290 nan 0.000 0.633 84 A N -0.239 122.585 122.820 0.007 0.000 2.309 84 A HA 0.858 5.191 4.320 0.021 0.000 0.290 84 A C 1.481 179.069 177.584 0.007 0.000 1.206 84 A CA 1.616 53.658 52.037 0.007 0.000 0.850 84 A CB 0.416 19.420 19.000 0.007 0.000 1.118 84 A HN 2.904 nan 8.150 nan 0.000 0.523 85 G N 2.642 111.447 108.800 0.008 0.000 2.493 85 G HA2 -0.221 3.751 3.960 0.021 0.000 0.206 85 G HA3 -0.221 3.751 3.960 0.021 0.000 0.206 85 G C 0.238 175.143 174.900 0.009 0.000 1.109 85 G CA -0.065 45.039 45.100 0.008 0.000 0.689 85 G HN 0.781 nan 8.290 nan 0.000 0.516 86 N N 1.830 120.535 118.700 0.008 0.000 2.479 86 N HA 0.502 5.254 4.740 0.021 0.000 0.257 86 N C 0.111 175.627 175.510 0.010 0.000 1.232 86 N CA 0.650 53.705 53.050 0.008 0.000 0.920 86 N CB 1.150 39.641 38.487 0.007 0.000 1.105 86 N HN 0.611 nan 8.380 nan 0.000 0.444 87 K N 0.392 120.798 120.400 0.010 0.000 2.378 87 K HA 0.524 4.856 4.320 0.021 0.000 0.244 87 K C -0.400 176.205 176.600 0.008 0.000 1.039 87 K CA -0.727 55.566 56.287 0.011 0.000 0.863 87 K CB 1.747 34.257 32.500 0.017 0.000 1.326 87 K HN 0.232 nan 8.250 nan 0.000 0.460 88 L N 1.675 122.901 121.223 0.006 0.000 2.350 88 L HA 0.162 4.514 4.340 0.021 0.000 0.275 88 L C 0.209 177.080 176.870 0.002 0.000 1.099 88 L CA 0.064 54.905 54.840 0.002 0.000 0.808 88 L CB 0.867 42.923 42.059 -0.005 0.000 1.149 88 L HN 0.718 nan 8.230 nan 0.000 0.442 89 D N 1.583 121.985 120.400 0.002 0.000 2.389 89 D HA 0.198 4.850 4.640 0.021 0.000 0.206 89 D C 0.554 176.856 176.300 0.004 0.000 1.055 89 D CA 0.371 54.372 54.000 0.003 0.000 0.856 89 D CB 1.471 42.273 40.800 0.004 0.000 0.957 89 D HN 0.668 nan 8.370 nan 0.000 0.509 90 G N -0.259 108.544 108.800 0.005 0.000 2.623 90 G HA2 0.502 4.474 3.960 0.021 0.000 0.290 90 G HA3 0.502 4.474 3.960 0.021 0.000 0.290 90 G C -1.758 173.149 174.900 0.012 0.000 1.437 90 G CA -0.382 44.725 45.100 0.011 0.000 0.798 90 G HN -0.078 nan 8.290 nan 0.000 0.488 91 V N 0.010 119.940 119.914 0.025 0.000 2.711 91 V HA 0.526 4.659 4.120 0.021 0.000 0.304 91 V C -0.714 175.431 176.094 0.086 0.000 1.097 91 V CA -0.650 61.673 62.300 0.038 0.000 0.906 91 V CB 1.886 33.713 31.823 0.007 0.000 1.015 91 V HN 0.702 nan 8.190 nan 0.000 0.427 92 V N 4.159 124.130 119.914 0.096 0.000 2.326 92 V HA 0.359 4.491 4.120 0.021 0.000 0.281 92 V C 0.013 176.205 176.094 0.164 0.000 1.015 92 V CA -0.542 61.833 62.300 0.125 0.000 0.823 92 V CB 1.282 33.151 31.823 0.076 0.000 1.009 92 V HN 0.929 nan 8.190 nan 0.000 0.436 93 H N 4.101 123.254 119.070 0.138 0.000 2.820 93 H HA 0.244 4.812 4.556 0.020 0.000 0.248 93 H C 0.323 175.702 175.328 0.086 0.000 1.714 93 H CA 0.007 56.142 56.048 0.146 0.000 1.334 93 H CB 0.861 30.819 29.762 0.326 0.000 1.693 93 H HN 0.592 nan 8.280 nan 0.000 0.548 94 S N 6.158 121.804 115.700 -0.090 0.000 3.548 94 S HA 0.305 4.787 4.470 0.021 0.000 0.195 94 S C -0.068 174.414 174.600 -0.198 0.000 1.432 94 S CA -0.616 57.534 58.200 -0.085 0.000 1.087 94 S CB -0.971 62.225 63.200 -0.007 0.000 1.337 94 S HN 0.535 nan 8.310 nan 0.000 0.505 95 I N 1.693 122.012 120.570 -0.418 0.000 2.465 95 I HA 0.660 4.843 4.170 0.021 0.000 0.291 95 I C 0.328 176.354 176.117 -0.152 0.000 1.014 95 I CA -0.635 60.450 61.300 -0.359 0.000 1.093 95 I CB 2.251 39.903 38.000 -0.579 0.000 1.267 95 I HN 0.452 nan 8.210 nan 0.000 0.431 96 G N 5.580 114.351 108.800 -0.049 0.000 2.734 96 G HA2 0.595 4.567 3.960 0.021 0.000 0.293 96 G HA3 0.595 4.567 3.960 0.021 0.000 0.293 96 G C -1.983 172.967 174.900 0.083 0.000 1.422 96 G CA -0.323 44.794 45.100 0.029 0.000 1.177 96 G HN 0.336 nan 8.290 nan 0.000 0.565 97 F N 2.473 122.378 119.950 -0.076 0.000 2.613 97 F HA 0.924 5.464 4.527 0.021 0.000 0.310 97 F C -0.992 174.763 175.800 -0.074 0.000 1.085 97 F CA -1.567 56.383 58.000 -0.083 0.000 0.945 97 F CB 2.742 41.678 39.000 -0.107 0.000 1.298 97 F HN 0.588 nan 8.300 nan 0.000 0.455 98 M N 6.170 124.929 119.600 -1.402 0.000 2.362 98 M HA 0.383 4.875 4.480 0.021 0.000 0.242 98 M C -3.058 172.608 176.300 -1.056 0.000 0.995 98 M CA -1.215 53.463 55.300 -1.036 0.000 0.904 98 M CB 1.281 33.593 32.600 -0.480 0.000 2.202 98 M HN 0.245 nan 8.290 nan 0.000 0.464 99 P HA 0.180 nan 4.420 nan 0.000 0.268 99 P C 0.098 177.268 177.300 -0.216 0.000 1.205 99 P CA -0.126 62.754 63.100 -0.366 0.000 0.771 99 P CB 0.619 32.246 31.700 -0.122 0.000 0.858 100 Q N 0.770 120.500 119.800 -0.117 0.000 2.404 100 Q HA -0.223 4.129 4.340 0.021 0.000 0.214 100 Q C 1.754 177.733 176.000 -0.035 0.000 0.992 100 Q CA 1.852 57.617 55.803 -0.063 0.000 0.899 100 Q CB -0.824 27.900 28.738 -0.023 0.000 0.921 100 Q HN 0.557 nan 8.270 nan 0.000 0.453 101 T N -0.889 113.638 114.554 -0.045 0.000 2.915 101 T HA -0.045 4.318 4.350 0.021 0.000 0.269 101 T C 1.433 176.138 174.700 0.009 0.000 1.071 101 T CA 1.420 63.506 62.100 -0.023 0.000 1.132 101 T CB -0.059 68.780 68.868 -0.047 0.000 0.878 101 T HN 0.455 nan 8.240 nan 0.000 0.479 102 G N 0.072 108.870 108.800 -0.003 0.000 3.192 102 G HA2 0.441 4.413 3.960 0.021 0.000 0.239 102 G HA3 0.441 4.413 3.960 0.021 0.000 0.239 102 G C 0.076 175.070 174.900 0.156 0.000 1.084 102 G CA -0.366 44.827 45.100 0.155 0.000 0.784 102 G HN 0.528 nan 8.290 nan 0.000 0.540 103 M N 0.471 120.088 119.600 0.029 0.000 2.267 103 M HA 0.563 5.055 4.480 0.021 0.000 0.289 103 M C 0.295 176.599 176.300 0.007 0.000 1.043 103 M CA 0.591 55.886 55.300 -0.008 0.000 0.928 103 M CB 1.666 34.196 32.600 -0.118 0.000 1.613 103 M HN 0.457 nan 8.290 nan 0.000 0.450 104 G N 3.505 112.326 108.800 0.035 0.000 2.594 104 G HA2 -0.182 3.790 3.960 0.021 0.000 0.217 104 G HA3 -0.182 3.790 3.960 0.021 0.000 0.217 104 G C 0.060 174.986 174.900 0.043 0.000 1.163 104 G CA -0.067 45.053 45.100 0.033 0.000 1.074 104 G HN 0.752 nan 8.290 nan 0.000 0.589 105 I N 2.184 122.775 120.570 0.035 0.000 2.761 105 I HA 0.109 4.292 4.170 0.021 0.000 0.261 105 I C 0.933 177.078 176.117 0.046 0.000 1.198 105 I CA 1.085 62.407 61.300 0.036 0.000 1.482 105 I CB -0.934 37.083 38.000 0.027 0.000 1.100 105 I HN 0.468 nan 8.210 nan 0.000 0.445 106 N N 2.013 120.744 118.700 0.053 0.000 2.520 106 N HA 0.171 4.923 4.740 0.021 0.000 0.273 106 N C -2.419 173.151 175.510 0.100 0.000 1.155 106 N CA -1.110 51.980 53.050 0.066 0.000 0.967 106 N CB 0.738 39.258 38.487 0.056 0.000 1.092 106 N HN -0.033 nan 8.380 nan 0.000 0.457 107 P HA -0.036 nan 4.420 nan 0.000 0.270 107 P C 0.143 177.580 177.300 0.229 0.000 1.221 107 P CA -0.016 63.170 63.100 0.143 0.000 0.788 107 P CB 0.332 32.113 31.700 0.135 0.000 0.904 108 F N 0.767 120.745 119.950 0.047 0.000 2.128 108 F HA -0.069 4.471 4.527 0.022 0.000 0.295 108 F C 1.900 177.965 175.800 0.442 0.000 1.100 108 F CA 1.384 59.435 58.000 0.086 0.000 1.260 108 F CB -0.498 38.334 39.000 -0.280 0.000 1.009 108 F HN 0.143 nan 8.300 nan 0.000 0.476 109 F N 0.980 121.091 119.950 0.269 0.000 2.269 109 F HA -0.160 4.379 4.527 0.020 0.000 0.301 109 F C 2.290 178.161 175.800 0.118 0.000 1.082 109 F CA 1.006 59.120 58.000 0.190 0.000 1.360 109 F CB -1.059 38.043 39.000 0.170 0.000 1.041 109 F HN 0.087 nan 8.300 nan 0.000 0.512 110 D N 0.062 120.636 120.400 0.291 0.000 2.162 110 D HA 0.023 4.675 4.640 0.021 0.000 0.203 110 D C 1.243 177.576 176.300 0.055 0.000 0.967 110 D CA 0.650 54.739 54.000 0.147 0.000 0.840 110 D CB -0.382 40.491 40.800 0.121 0.000 0.972 110 D HN 0.081 nan 8.370 nan 0.000 0.482 111 A N 3.473 126.321 122.820 0.046 0.000 2.553 111 A HA 0.125 4.458 4.320 0.021 0.000 0.258 111 A C -2.006 175.406 177.584 -0.288 0.000 1.069 111 A CA -0.584 51.365 52.037 -0.146 0.000 0.767 111 A CB -0.245 18.603 19.000 -0.254 0.000 0.997 111 A HN 0.033 nan 8.150 nan 0.000 0.512 112 P HA 0.053 nan 4.420 nan 0.000 0.277 112 P C 0.210 177.372 177.300 -0.231 0.000 1.240 112 P CA -0.228 62.772 63.100 -0.168 0.000 0.798 112 P CB 0.592 32.237 31.700 -0.091 0.000 0.979 113 Y N 2.525 122.660 120.300 -0.275 0.000 2.315 113 Y HA -0.202 4.360 4.550 0.019 0.000 0.288 113 Y C 2.518 178.306 175.900 -0.185 0.000 1.154 113 Y CA 2.136 60.075 58.100 -0.269 0.000 1.229 113 Y CB -0.906 37.432 38.460 -0.203 0.000 0.980 113 Y HN 0.477 nan 8.280 nan 0.000 0.540 114 A N -0.386 122.348 122.820 -0.142 0.000 1.972 114 A HA -0.194 4.139 4.320 0.021 0.000 0.219 114 A C 1.690 179.162 177.584 -0.187 0.000 1.169 114 A CA 2.181 54.137 52.037 -0.135 0.000 0.635 114 A CB -0.643 18.325 19.000 -0.054 0.000 0.810 114 A HN 0.567 nan 8.150 nan 0.000 0.446 115 D N -0.977 119.291 120.400 -0.219 0.000 2.269 115 D HA 0.033 4.686 4.640 0.021 0.000 0.220 115 D C 1.906 178.034 176.300 -0.288 0.000 0.962 115 D CA 0.917 54.804 54.000 -0.188 0.000 0.884 115 D CB -0.144 40.556 40.800 -0.168 0.000 1.023 115 D HN 0.136 nan 8.370 nan 0.000 0.484 116 V N 0.731 120.370 119.914 -0.459 0.000 2.250 116 V HA -0.304 3.828 4.120 0.021 0.000 0.250 116 V C 2.404 178.218 176.094 -0.468 0.000 1.060 116 V CA 2.060 64.044 62.300 -0.526 0.000 1.030 116 V CB -0.773 30.560 31.823 -0.816 0.000 0.643 116 V HN 0.222 nan 8.190 nan 0.000 0.445 117 S N -1.260 113.990 115.700 -0.749 0.000 2.399 117 S HA -0.210 4.272 4.470 0.021 0.000 0.231 117 S C 2.061 176.546 174.600 -0.192 0.000 1.022 117 S CA 1.474 59.313 58.200 -0.602 0.000 0.983 117 S CB -0.262 62.438 63.200 -0.834 0.000 0.803 117 S HN 0.566 nan 8.310 nan 0.000 0.480 118 K N -0.110 120.217 120.400 -0.122 0.000 2.148 118 K HA -0.022 4.310 4.320 0.021 0.000 0.204 118 K C 2.122 178.825 176.600 0.172 0.000 1.050 118 K CA 1.014 57.339 56.287 0.063 0.000 0.942 118 K CB -0.469 32.115 32.500 0.140 0.000 0.724 118 K HN 0.483 nan 8.250 nan 0.000 0.446 119 G N 1.154 109.987 108.800 0.056 0.000 2.395 119 G HA2 -0.156 3.816 3.960 0.021 0.000 0.214 119 G HA3 -0.156 3.816 3.960 0.021 0.000 0.214 119 G C 1.436 176.387 174.900 0.085 0.000 1.177 119 G CA 0.108 45.239 45.100 0.052 0.000 0.794 119 G HN 0.123 nan 8.290 nan 0.000 0.532 120 I N 0.031 120.626 120.570 0.041 0.000 2.700 120 I HA -0.151 4.031 4.170 0.021 0.000 0.261 120 I C 2.285 178.502 176.117 0.166 0.000 1.219 120 I CA 1.061 62.413 61.300 0.087 0.000 1.463 120 I CB -0.229 37.800 38.000 0.047 0.000 1.092 120 I HN 0.340 nan 8.210 nan 0.000 0.452 121 H N 0.637 119.726 119.070 0.031 0.000 2.399 121 H HA 0.059 4.627 4.556 0.020 0.000 0.300 121 H C 2.367 177.768 175.328 0.121 0.000 1.048 121 H CA 0.847 56.911 56.048 0.026 0.000 1.370 121 H CB 0.437 30.154 29.762 -0.075 0.000 1.428 121 H HN 0.183 nan 8.280 nan 0.000 0.534 122 I N -0.210 120.487 120.570 0.213 0.000 2.584 122 I HA -0.132 4.050 4.170 0.021 0.000 0.255 122 I C 2.057 178.295 176.117 0.201 0.000 1.145 122 I CA 0.472 61.846 61.300 0.123 0.000 1.462 122 I CB 0.129 38.150 38.000 0.034 0.000 1.102 122 I HN 0.199 nan 8.210 nan 0.000 0.433 123 S N 0.723 116.547 115.700 0.207 0.000 2.339 123 S HA 0.105 4.587 4.470 0.021 0.000 0.213 123 S C 2.116 176.861 174.600 0.242 0.000 1.033 123 S CA 0.934 59.258 58.200 0.205 0.000 0.950 123 S CB -0.224 63.047 63.200 0.118 0.000 0.893 123 S HN 0.432 nan 8.310 nan 0.000 0.492 124 A N 0.761 123.702 122.820 0.202 0.000 1.831 124 A HA 0.071 4.403 4.320 0.021 0.000 0.213 124 A C 1.976 179.685 177.584 0.208 0.000 1.223 124 A CA 1.200 53.343 52.037 0.177 0.000 0.604 124 A CB -1.329 17.765 19.000 0.157 0.000 0.878 124 A HN 0.478 nan 8.150 nan 0.000 0.450 125 Y N 2.206 122.574 120.300 0.112 0.000 2.097 125 Y HA -0.284 4.278 4.550 0.020 0.000 0.282 125 Y C 2.936 178.904 175.900 0.112 0.000 1.152 125 Y CA 2.384 60.539 58.100 0.092 0.000 1.136 125 Y CB -0.522 37.972 38.460 0.058 0.000 0.975 125 Y HN 0.439 nan 8.280 nan 0.000 0.498 126 S N -0.697 115.269 115.700 0.443 0.000 2.428 126 S HA -0.370 4.112 4.470 0.021 0.000 0.240 126 S C 1.944 176.562 174.600 0.029 0.000 1.036 126 S CA 1.575 59.966 58.200 0.317 0.000 1.009 126 S CB -1.511 61.926 63.200 0.395 0.000 0.803 126 S HN 0.656 nan 8.310 nan 0.000 0.486 127 Y N 2.810 122.897 120.300 -0.354 0.000 2.128 127 Y HA -0.041 4.523 4.550 0.022 0.000 0.284 127 Y C 2.719 178.426 175.900 -0.322 0.000 1.154 127 Y CA 0.828 58.549 58.100 -0.632 0.000 1.149 127 Y CB -1.232 36.915 38.460 -0.521 0.000 0.976 127 Y HN 0.357 nan 8.280 nan 0.000 0.505 128 A N -0.333 122.289 122.820 -0.329 0.000 1.845 128 A HA -0.215 4.117 4.320 0.021 0.000 0.215 128 A C 2.442 179.809 177.584 -0.362 0.000 1.195 128 A CA 2.635 54.431 52.037 -0.402 0.000 0.616 128 A CB -1.406 17.310 19.000 -0.473 0.000 0.832 128 A HN 0.549 nan 8.150 nan 0.000 0.443 129 S N -0.660 114.832 115.700 -0.348 0.000 2.419 129 S HA -0.191 4.291 4.470 0.021 0.000 0.235 129 S C 1.914 176.463 174.600 -0.084 0.000 1.019 129 S CA 1.735 59.849 58.200 -0.145 0.000 0.982 129 S CB -0.462 62.783 63.200 0.076 0.000 0.789 129 S HN 0.556 nan 8.310 nan 0.000 0.490 130 M N 1.262 120.795 119.600 -0.112 0.000 2.287 130 M HA 0.186 4.679 4.480 0.021 0.000 0.266 130 M C 2.269 178.469 176.300 -0.166 0.000 1.079 130 M CA 1.143 56.394 55.300 -0.081 0.000 1.146 130 M CB -0.289 32.304 32.600 -0.011 0.000 1.374 130 M HN 0.427 nan 8.290 nan 0.000 0.435 131 A N 0.359 123.003 122.820 -0.293 0.000 1.969 131 A HA -0.178 4.154 4.320 0.021 0.000 0.218 131 A C 2.055 179.486 177.584 -0.254 0.000 1.169 131 A CA 1.805 53.645 52.037 -0.327 0.000 0.635 131 A CB -0.584 18.146 19.000 -0.449 0.000 0.810 131 A HN 0.549 nan 8.150 nan 0.000 0.445 132 K N -0.144 120.131 120.400 -0.208 0.000 1.985 132 K HA -0.075 4.257 4.320 0.021 0.000 0.210 132 K C 2.159 178.693 176.600 -0.110 0.000 1.047 132 K CA 1.329 57.526 56.287 -0.149 0.000 0.932 132 K CB -0.373 32.059 32.500 -0.112 0.000 0.716 132 K HN 0.314 nan 8.250 nan 0.000 0.439 133 A N 0.736 123.510 122.820 -0.078 0.000 1.933 133 A HA -0.084 4.249 4.320 0.021 0.000 0.218 133 A C 2.034 179.585 177.584 -0.056 0.000 1.175 133 A CA 1.354 53.366 52.037 -0.042 0.000 0.628 133 A CB -0.387 18.609 19.000 -0.007 0.000 0.814 133 A HN 0.351 nan 8.150 nan 0.000 0.444 134 L N -1.607 119.562 121.223 -0.089 0.000 2.357 134 L HA 0.072 4.424 4.340 0.021 0.000 0.211 134 L C 2.219 179.009 176.870 -0.135 0.000 1.075 134 L CA -0.032 54.755 54.840 -0.088 0.000 0.830 134 L CB -0.354 41.660 42.059 -0.074 0.000 0.996 134 L HN 0.294 nan 8.230 nan 0.000 0.467 135 L N 1.436 122.517 121.223 -0.237 0.000 2.010 135 L HA -0.198 4.154 4.340 0.021 0.000 0.219 135 L C -0.372 176.292 176.870 -0.343 0.000 1.077 135 L CA 2.519 57.105 54.840 -0.424 0.000 0.773 135 L CB -1.666 39.963 42.059 -0.716 0.000 0.892 135 L HN 0.079 nan 8.230 nan 0.000 0.436 136 P HA -0.175 nan 4.420 nan 0.000 0.217 136 P C 1.418 178.763 177.300 0.075 0.000 1.151 136 P CA 1.956 65.103 63.100 0.079 0.000 0.849 136 P CB -0.245 31.498 31.700 0.072 0.000 0.787 137 I N -6.152 114.425 120.570 0.011 0.000 3.812 137 I HA 0.244 4.426 4.170 0.021 0.000 0.319 137 I C 0.267 176.392 176.117 0.013 0.000 1.353 137 I CA 0.032 61.344 61.300 0.020 0.000 1.170 137 I CB -0.713 37.293 38.000 0.009 0.000 1.057 137 I HN -0.180 nan 8.210 nan 0.000 0.411 138 M N 1.501 121.109 119.600 0.012 0.000 2.336 138 M HA 0.348 4.841 4.480 0.021 0.000 0.342 138 M C -0.445 175.884 176.300 0.049 0.000 1.128 138 M CA -0.242 55.063 55.300 0.009 0.000 1.016 138 M CB 1.513 34.090 32.600 -0.037 0.000 1.665 138 M HN 0.150 nan 8.290 nan 0.000 0.445 139 N N 3.665 122.384 118.700 0.031 0.000 2.482 139 N HA 0.263 5.015 4.740 0.021 0.000 0.260 139 N C -2.409 173.123 175.510 0.037 0.000 1.236 139 N CA -0.707 52.363 53.050 0.033 0.000 0.938 139 N CB 0.487 38.983 38.487 0.015 0.000 1.128 139 N HN 0.351 nan 8.380 nan 0.000 0.448 140 P HA 0.092 nan 4.420 nan 0.000 0.271 140 P C 0.445 177.751 177.300 0.011 0.000 1.216 140 P CA 0.185 63.306 63.100 0.035 0.000 0.776 140 P CB 0.925 32.640 31.700 0.025 0.000 0.881 141 G N 1.249 110.052 108.800 0.006 0.000 2.176 141 G HA2 -0.145 3.827 3.960 0.021 0.000 0.232 141 G HA3 -0.145 3.827 3.960 0.021 0.000 0.232 141 G C 0.511 175.405 174.900 -0.011 0.000 0.986 141 G CA -0.146 44.946 45.100 -0.014 0.000 0.643 141 G HN 0.888 nan 8.290 nan 0.000 0.522 142 G N -0.391 108.410 108.800 0.001 0.000 2.634 142 G HA2 0.569 4.542 3.960 0.021 0.000 0.255 142 G HA3 0.569 4.542 3.960 0.021 0.000 0.255 142 G C -0.008 174.893 174.900 0.002 0.000 1.205 142 G CA 0.886 45.986 45.100 0.000 0.000 0.884 142 G HN 1.225 nan 8.290 nan 0.000 0.549 143 S N -1.027 114.677 115.700 0.007 0.000 2.541 143 S HA 0.636 5.119 4.470 0.021 0.000 0.280 143 S C -0.803 173.814 174.600 0.028 0.000 1.112 143 S CA -0.717 57.495 58.200 0.019 0.000 0.925 143 S CB 0.941 64.158 63.200 0.028 0.000 1.067 143 S HN 0.436 nan 8.310 nan 0.000 0.479 144 I N 3.691 124.286 120.570 0.042 0.000 2.418 144 I HA 0.580 4.762 4.170 0.021 0.000 0.287 144 I C -0.789 175.430 176.117 0.169 0.000 1.008 144 I CA -0.888 60.455 61.300 0.072 0.000 1.104 144 I CB 1.923 39.917 38.000 -0.009 0.000 1.264 144 I HN 0.381 nan 8.210 nan 0.000 0.438 145 V N 5.938 125.968 119.914 0.192 0.000 2.525 145 V HA 0.867 5.000 4.120 0.021 0.000 0.299 145 V C -0.261 175.936 176.094 0.171 0.000 1.034 145 V CA 0.022 62.421 62.300 0.166 0.000 0.863 145 V CB 1.649 33.526 31.823 0.090 0.000 0.999 145 V HN 0.805 nan 8.190 nan 0.000 0.423 146 G N 6.442 115.261 108.800 0.032 0.000 2.454 146 G HA2 0.622 4.595 3.960 0.021 0.000 0.329 146 G HA3 0.622 4.595 3.960 0.021 0.000 0.329 146 G C -0.560 174.303 174.900 -0.061 0.000 1.177 146 G CA -1.013 44.064 45.100 -0.038 0.000 0.951 146 G HN 0.604 nan 8.290 nan 0.000 0.485 147 M N 0.976 120.586 119.600 0.017 0.000 2.255 147 M HA 0.424 4.917 4.480 0.021 0.000 0.336 147 M C -0.559 175.752 176.300 0.018 0.000 1.135 147 M CA -0.419 54.897 55.300 0.027 0.000 1.145 147 M CB 1.312 33.953 32.600 0.068 0.000 1.473 147 M HN 0.562 nan 8.290 nan 0.000 0.462 148 D N 0.222 120.645 120.400 0.038 0.000 2.583 148 D HA 0.533 5.185 4.640 0.021 0.000 0.248 148 D C -2.010 174.388 176.300 0.165 0.000 1.209 148 D CA -0.383 53.655 54.000 0.064 0.000 0.848 148 D CB 1.774 42.541 40.800 -0.055 0.000 1.431 148 D HN 0.420 nan 8.370 nan 0.000 0.436 149 F N 1.696 121.669 119.950 0.038 0.000 3.050 149 F HA 0.218 4.762 4.527 0.027 0.000 0.382 149 F C -0.623 175.202 175.800 0.041 0.000 1.246 149 F CA -0.736 57.268 58.000 0.006 0.000 1.217 149 F CB 0.498 39.488 39.000 -0.017 0.000 1.795 149 F HN 0.306 nan 8.300 nan 0.000 0.622 150 D N 5.026 125.358 120.400 -0.113 0.000 8.176 150 D HA -0.174 4.478 4.640 0.021 0.000 0.129 150 D C -2.001 174.331 176.300 0.053 0.000 1.240 150 D CA 0.414 54.400 54.000 -0.024 0.000 0.870 150 D CB 0.772 41.530 40.800 -0.070 0.000 1.709 150 D HN 0.252 nan 8.370 nan 0.000 0.979 151 P HA 0.071 nan 4.420 nan 0.000 0.262 151 P C 0.782 178.135 177.300 0.088 0.000 1.304 151 P CA -0.159 63.031 63.100 0.151 0.000 0.859 151 P CB 0.567 32.367 31.700 0.167 0.000 1.310 152 S N 0.458 116.195 115.700 0.062 0.000 2.374 152 S HA -0.145 4.337 4.470 0.021 0.000 0.227 152 S C 0.990 175.600 174.600 0.016 0.000 1.037 152 S CA 1.133 59.355 58.200 0.037 0.000 1.024 152 S CB -0.601 62.613 63.200 0.024 0.000 0.861 152 S HN 0.309 nan 8.310 nan 0.000 0.456 153 R N 0.815 121.321 120.500 0.010 0.000 2.599 153 R HA 0.724 5.076 4.340 0.021 0.000 0.295 153 R C -0.971 175.329 176.300 -0.001 0.000 0.963 153 R CA -0.635 55.459 56.100 -0.009 0.000 0.883 153 R CB 1.419 31.703 30.300 -0.027 0.000 1.171 153 R HN 0.144 nan 8.270 nan 0.000 0.450 154 A N 5.183 127.982 122.820 -0.035 0.000 2.454 154 A HA 0.384 4.716 4.320 0.021 0.000 0.260 154 A C 0.364 177.922 177.584 -0.043 0.000 1.106 154 A CA -0.332 51.667 52.037 -0.064 0.000 0.780 154 A CB 0.142 19.054 19.000 -0.146 0.000 1.044 154 A HN 0.837 nan 8.150 nan 0.000 0.498 155 M N 2.992 122.588 119.600 -0.006 0.000 2.591 155 M HA 0.677 5.169 4.480 0.021 0.000 0.306 155 M C -2.836 173.467 176.300 0.005 0.000 1.190 155 M CA -2.119 53.193 55.300 0.020 0.000 0.889 155 M CB 2.067 34.720 32.600 0.088 0.000 1.728 155 M HN 0.373 nan 8.290 nan 0.000 0.458 156 P HA 0.260 nan 4.420 nan 0.000 0.269 156 P C 0.310 177.634 177.300 0.041 0.000 1.209 156 P CA 0.844 63.940 63.100 -0.008 0.000 0.776 156 P CB 1.347 33.043 31.700 -0.006 0.000 0.876 157 A N 2.245 125.090 122.820 0.041 0.000 1.710 157 A HA -0.350 3.983 4.320 0.021 0.000 0.225 157 A C 1.628 179.285 177.584 0.122 0.000 0.527 157 A CA 1.359 53.441 52.037 0.075 0.000 1.123 157 A CB -3.018 16.023 19.000 0.069 0.000 1.445 157 A HN 0.510 nan 8.150 nan 0.000 0.714 158 Y N 1.893 122.176 120.300 -0.028 0.000 2.315 158 Y HA -0.145 4.416 4.550 0.018 0.000 0.288 158 Y C 1.653 177.564 175.900 0.017 0.000 1.154 158 Y CA 1.788 59.868 58.100 -0.034 0.000 1.229 158 Y CB -0.336 38.107 38.460 -0.028 0.000 0.980 158 Y HN 0.708 nan 8.280 nan 0.000 0.540 159 N N -1.196 117.554 118.700 0.084 0.000 1.109 159 N HA -0.386 4.366 4.740 0.021 0.000 0.142 159 N C 1.029 176.614 175.510 0.126 0.000 0.434 159 N CA 2.343 55.441 53.050 0.081 0.000 0.976 159 N CB -1.661 36.992 38.487 0.277 0.000 1.494 159 N HN 0.491 nan 8.380 nan 0.000 0.474 160 W N 0.074 121.538 121.300 0.274 0.000 2.421 160 W HA 0.050 4.724 4.660 0.024 0.000 0.270 160 W C 2.503 178.988 176.519 -0.058 0.000 1.233 160 W CA 0.744 58.148 57.345 0.098 0.000 1.226 160 W CB -0.327 29.085 29.460 -0.081 0.000 1.121 160 W HN 0.387 nan 8.180 nan 0.000 0.579 161 M N 0.225 119.786 119.600 -0.064 0.000 2.394 161 M HA -0.064 4.428 4.480 0.021 0.000 0.264 161 M C 1.669 177.774 176.300 -0.326 0.000 1.073 161 M CA 1.794 56.897 55.300 -0.328 0.000 1.111 161 M CB -0.880 31.290 32.600 -0.717 0.000 1.401 161 M HN -0.203 nan 8.290 nan 0.000 0.448 162 T N -0.415 114.046 114.554 -0.155 0.000 2.732 162 T HA -0.065 4.297 4.350 0.021 0.000 0.261 162 T C 1.846 176.632 174.700 0.144 0.000 1.040 162 T CA 1.699 63.903 62.100 0.174 0.000 1.145 162 T CB -0.657 68.357 68.868 0.244 0.000 0.866 162 T HN 0.235 nan 8.240 nan 0.000 0.427 163 V N 2.087 122.081 119.914 0.133 0.000 2.332 163 V HA -0.201 3.931 4.120 0.021 0.000 0.248 163 V C 2.933 179.135 176.094 0.179 0.000 1.055 163 V CA 1.771 64.179 62.300 0.180 0.000 1.038 163 V CB -1.286 30.706 31.823 0.283 0.000 0.651 163 V HN 0.559 nan 8.190 nan 0.000 0.450 164 A N -0.689 122.223 122.820 0.153 0.000 2.014 164 A HA -0.165 4.167 4.320 0.021 0.000 0.218 164 A C 2.210 179.859 177.584 0.109 0.000 1.163 164 A CA 1.779 53.889 52.037 0.121 0.000 0.652 164 A CB -0.365 18.680 19.000 0.076 0.000 0.808 164 A HN 0.424 nan 8.150 nan 0.000 0.449 165 K N -0.327 120.139 120.400 0.111 0.000 2.116 165 K HA 0.045 4.377 4.320 0.021 0.000 0.203 165 K C 2.301 178.974 176.600 0.123 0.000 1.052 165 K CA 1.233 57.600 56.287 0.132 0.000 0.952 165 K CB -0.405 32.228 32.500 0.222 0.000 0.729 165 K HN 0.344 nan 8.250 nan 0.000 0.446 166 S N -0.202 115.578 115.700 0.134 0.000 2.368 166 S HA -0.108 4.374 4.470 0.021 0.000 0.225 166 S C 1.917 176.583 174.600 0.109 0.000 1.030 166 S CA 1.321 59.592 58.200 0.118 0.000 0.999 166 S CB -0.332 62.939 63.200 0.119 0.000 0.844 166 S HN 0.389 nan 8.310 nan 0.000 0.459 167 A N 1.530 124.421 122.820 0.118 0.000 1.972 167 A HA 0.038 4.370 4.320 0.021 0.000 0.219 167 A C 2.183 179.828 177.584 0.101 0.000 1.169 167 A CA 1.235 53.340 52.037 0.114 0.000 0.635 167 A CB -0.733 18.342 19.000 0.125 0.000 0.810 167 A HN 0.578 nan 8.150 nan 0.000 0.446 168 L N -0.225 121.050 121.223 0.087 0.000 2.017 168 L HA -0.213 4.139 4.340 0.021 0.000 0.208 168 L C 2.435 179.322 176.870 0.029 0.000 1.073 168 L CA 2.337 57.206 54.840 0.049 0.000 0.745 168 L CB -0.633 41.437 42.059 0.018 0.000 0.894 168 L HN 0.547 nan 8.230 nan 0.000 0.432 169 E N -0.693 119.529 120.200 0.036 0.000 2.058 169 E HA -0.255 4.108 4.350 0.021 0.000 0.194 169 E C 2.204 178.857 176.600 0.088 0.000 0.997 169 E CA 1.542 57.959 56.400 0.030 0.000 0.801 169 E CB -0.183 29.537 29.700 0.034 0.000 0.746 169 E HN 0.410 nan 8.360 nan 0.000 0.450 170 S N 0.327 116.102 115.700 0.125 0.000 2.370 170 S HA -0.149 4.334 4.470 0.021 0.000 0.226 170 S C 2.154 176.936 174.600 0.303 0.000 1.033 170 S CA 1.116 59.441 58.200 0.208 0.000 1.011 170 S CB -0.166 63.153 63.200 0.197 0.000 0.852 170 S HN 0.094 nan 8.310 nan 0.000 0.457 171 V N 2.781 122.816 119.914 0.203 0.000 2.343 171 V HA -0.171 3.961 4.120 0.021 0.000 0.247 171 V C 2.536 178.797 176.094 0.278 0.000 1.051 171 V CA 2.071 64.494 62.300 0.205 0.000 1.036 171 V CB -1.233 30.666 31.823 0.126 0.000 0.654 171 V HN 0.582 nan 8.190 nan 0.000 0.451 172 N N 0.822 119.660 118.700 0.229 0.000 2.060 172 N HA -0.246 4.507 4.740 0.021 0.000 0.195 172 N C 1.947 177.568 175.510 0.185 0.000 1.028 172 N CA 1.997 55.191 53.050 0.240 0.000 0.861 172 N CB -0.291 38.245 38.487 0.081 0.000 1.029 172 N HN 0.457 nan 8.380 nan 0.000 0.428 173 R N -1.395 119.194 120.500 0.148 0.000 2.096 173 R HA -0.081 4.271 4.340 0.021 0.000 0.235 173 R C 2.035 178.316 176.300 -0.033 0.000 1.127 173 R CA 1.493 57.607 56.100 0.024 0.000 0.968 173 R CB -0.403 29.860 30.300 -0.063 0.000 0.861 173 R HN 0.297 nan 8.270 nan 0.000 0.440 174 F N -0.355 119.613 119.950 0.029 0.000 2.293 174 F HA -0.089 4.449 4.527 0.019 0.000 0.297 174 F C 2.260 178.057 175.800 -0.005 0.000 1.089 174 F CA 0.670 58.678 58.000 0.013 0.000 1.377 174 F CB -0.280 38.725 39.000 0.008 0.000 1.051 174 F HN -0.234 nan 8.300 nan 0.000 0.511 175 V N -0.119 119.901 119.914 0.176 0.000 2.515 175 V HA -0.248 3.884 4.120 0.021 0.000 0.250 175 V C 2.563 178.670 176.094 0.022 0.000 1.058 175 V CA 1.435 63.756 62.300 0.035 0.000 1.064 175 V CB -1.351 30.438 31.823 -0.057 0.000 0.675 175 V HN 0.335 nan 8.190 nan 0.000 0.461 176 A N 1.886 124.736 122.820 0.049 0.000 1.873 176 A HA -0.266 4.067 4.320 0.021 0.000 0.218 176 A C 2.400 179.992 177.584 0.014 0.000 1.193 176 A CA 2.281 54.333 52.037 0.026 0.000 0.629 176 A CB -0.550 18.460 19.000 0.018 0.000 0.826 176 A HN 0.645 nan 8.150 nan 0.000 0.447 177 R N -1.094 119.409 120.500 0.004 0.000 2.148 177 R HA -0.025 4.327 4.340 0.021 0.000 0.223 177 R C 1.233 177.560 176.300 0.045 0.000 1.088 177 R CA 1.347 57.452 56.100 0.008 0.000 0.985 177 R CB -0.415 29.872 30.300 -0.023 0.000 0.880 177 R HN 0.434 nan 8.270 nan 0.000 0.451 178 E N 1.418 121.651 120.200 0.055 0.000 2.107 178 E HA -0.009 4.353 4.350 0.021 0.000 0.191 178 E C 1.944 178.606 176.600 0.103 0.000 0.982 178 E CA 1.309 57.756 56.400 0.078 0.000 0.809 178 E CB -0.023 29.702 29.700 0.042 0.000 0.756 178 E HN 0.485 nan 8.360 nan 0.000 0.459 179 A N 0.908 123.749 122.820 0.035 0.000 2.067 179 A HA 0.048 4.380 4.320 0.021 0.000 0.217 179 A C 2.376 180.028 177.584 0.113 0.000 1.156 179 A CA 1.299 53.347 52.037 0.019 0.000 0.683 179 A CB -0.725 18.250 19.000 -0.042 0.000 0.808 179 A HN 0.297 nan 8.150 nan 0.000 0.455 180 G N 0.639 109.491 108.800 0.086 0.000 2.469 180 G HA2 -0.294 3.678 3.960 0.021 0.000 0.219 180 G HA3 -0.294 3.678 3.960 0.021 0.000 0.219 180 G C 1.556 176.512 174.900 0.093 0.000 1.150 180 G CA 1.174 46.316 45.100 0.071 0.000 0.763 180 G HN 0.611 nan 8.290 nan 0.000 0.561 181 K N -0.703 119.774 120.400 0.128 0.000 2.360 181 K HA -0.087 4.245 4.320 0.021 0.000 0.201 181 K C 1.534 178.120 176.600 -0.023 0.000 1.046 181 K CA 1.024 57.337 56.287 0.044 0.000 0.940 181 K CB -0.152 32.355 32.500 0.012 0.000 0.748 181 K HN 0.525 nan 8.250 nan 0.000 0.465 182 Y N -1.000 119.291 120.300 -0.016 0.000 2.467 182 Y HA 0.234 4.796 4.550 0.020 0.000 0.250 182 Y C 1.502 177.392 175.900 -0.017 0.000 1.155 182 Y CA -0.017 58.073 58.100 -0.016 0.000 1.249 182 Y CB 0.986 39.434 38.460 -0.019 0.000 1.146 182 Y HN 0.180 nan 8.280 nan 0.000 0.524 183 G N -0.051 108.827 108.800 0.130 0.000 2.176 183 G HA2 -0.273 3.700 3.960 0.021 0.000 0.253 183 G HA3 -0.273 3.700 3.960 0.021 0.000 0.253 183 G C 0.127 175.058 174.900 0.051 0.000 0.979 183 G CA 0.171 45.310 45.100 0.065 0.000 0.641 183 G HN 0.114 nan 8.290 nan 0.000 0.530 184 V N 1.150 121.103 119.914 0.064 0.000 3.003 184 V HA 0.558 4.690 4.120 0.021 0.000 0.305 184 V C 1.031 177.135 176.094 0.017 0.000 1.078 184 V CA -0.134 62.180 62.300 0.023 0.000 1.083 184 V CB 1.262 33.076 31.823 -0.015 0.000 1.039 184 V HN 0.432 nan 8.190 nan 0.000 0.481 185 R N 1.237 121.745 120.500 0.012 0.000 2.778 185 R HA 0.657 5.009 4.340 0.021 0.000 0.277 185 R C -0.796 175.521 176.300 0.030 0.000 0.977 185 R CA -0.469 55.643 56.100 0.020 0.000 0.950 185 R CB 1.862 32.174 30.300 0.020 0.000 1.165 185 R HN 0.644 nan 8.270 nan 0.000 0.474 186 S N 1.452 117.179 115.700 0.046 0.000 2.519 186 S HA 0.494 4.976 4.470 0.021 0.000 0.309 186 S C -1.123 173.536 174.600 0.097 0.000 1.100 186 S CA -0.693 57.563 58.200 0.095 0.000 1.059 186 S CB 0.564 63.824 63.200 0.100 0.000 1.008 186 S HN 0.552 nan 8.310 nan 0.000 0.478 187 N N 2.629 121.394 118.700 0.109 0.000 2.396 187 N HA 0.560 5.313 4.740 0.021 0.000 0.275 187 N C -2.023 173.486 175.510 -0.001 0.000 1.218 187 N CA -0.544 52.531 53.050 0.042 0.000 0.812 187 N CB 1.610 40.114 38.487 0.028 0.000 1.592 187 N HN 0.415 nan 8.380 nan 0.000 0.480 188 L N 1.117 122.296 121.223 -0.073 0.000 2.365 188 L HA 0.550 4.902 4.340 0.021 0.000 0.273 188 L C -0.538 176.242 176.870 -0.150 0.000 1.000 188 L CA -0.852 53.908 54.840 -0.134 0.000 0.819 188 L CB 1.927 43.878 42.059 -0.181 0.000 1.284 188 L HN 0.252 nan 8.230 nan 0.000 0.418 189 V N 2.477 122.324 119.914 -0.111 0.000 2.472 189 V HA 0.767 4.900 4.120 0.021 0.000 0.290 189 V C 0.114 176.131 176.094 -0.127 0.000 1.037 189 V CA -0.714 61.523 62.300 -0.106 0.000 0.908 189 V CB 1.593 33.408 31.823 -0.013 0.000 0.985 189 V HN 0.852 nan 8.190 nan 0.000 0.454 190 A N 4.290 126.987 122.820 -0.206 0.000 2.316 190 A HA 0.844 5.176 4.320 0.021 0.000 0.324 190 A C 0.192 177.751 177.584 -0.041 0.000 1.375 190 A CA -0.195 51.743 52.037 -0.165 0.000 0.882 190 A CB 0.481 19.269 19.000 -0.354 0.000 1.152 190 A HN 1.131 nan 8.150 nan 0.000 0.512 191 A N 1.922 124.744 122.820 0.004 0.000 2.256 191 A HA 0.860 5.193 4.320 0.021 0.000 0.318 191 A C 0.742 178.207 177.584 -0.198 0.000 1.103 191 A CA 0.050 52.102 52.037 0.025 0.000 0.860 191 A CB 0.546 19.658 19.000 0.187 0.000 1.182 191 A HN 1.363 nan 8.150 nan 0.000 0.501 192 G N -0.905 107.598 108.800 -0.494 0.000 2.535 192 G HA2 0.563 4.536 3.960 0.021 0.000 0.303 192 G HA3 0.563 4.536 3.960 0.021 0.000 0.303 192 G C -2.903 171.795 174.900 -0.337 0.000 1.237 192 G CA -1.594 42.815 45.100 -1.151 0.000 0.986 192 G HN 0.496 nan 8.290 nan 0.000 0.494 193 P HA 0.198 nan 4.420 nan 0.000 0.267 193 P C -0.438 177.006 177.300 0.241 0.000 1.205 193 P CA 0.066 63.184 63.100 0.030 0.000 0.765 193 P CB 0.774 32.420 31.700 -0.091 0.000 0.828 194 I N 3.271 123.933 120.570 0.154 0.000 2.693 194 I HA 0.333 4.515 4.170 0.021 0.000 0.303 194 I C 0.825 176.972 176.117 0.050 0.000 1.025 194 I CA -0.838 60.523 61.300 0.103 0.000 1.086 194 I CB 1.957 40.020 38.000 0.105 0.000 1.268 194 I HN 0.206 nan 8.210 nan 0.000 0.440 195 R N 3.003 123.516 120.500 0.022 0.000 2.565 195 R HA 0.339 4.692 4.340 0.021 0.000 0.286 195 R C -0.254 176.059 176.300 0.021 0.000 1.256 195 R CA -0.234 55.875 56.100 0.016 0.000 1.238 195 R CB 0.526 30.828 30.300 0.004 0.000 1.153 195 R HN 0.628 nan 8.270 nan 0.000 0.553 196 T N 1.853 116.424 114.554 0.028 0.000 2.771 196 T HA 0.029 4.391 4.350 0.021 0.000 0.290 196 T C 1.653 176.362 174.700 0.015 0.000 1.005 196 T CA -0.871 61.247 62.100 0.031 0.000 0.944 196 T CB 0.873 69.763 68.868 0.036 0.000 1.147 196 T HN 0.228 nan 8.240 nan 0.000 0.534 197 L N 1.031 122.260 121.223 0.010 0.000 1.978 197 L HA -0.204 4.149 4.340 0.021 0.000 0.218 197 L C 2.670 179.544 176.870 0.007 0.000 1.075 197 L CA 2.815 57.658 54.840 0.004 0.000 0.767 197 L CB -1.855 40.206 42.059 0.003 0.000 0.890 197 L HN 0.867 nan 8.230 nan 0.000 0.434 198 A N -0.179 122.647 122.820 0.011 0.000 1.915 198 A HA -0.309 4.024 4.320 0.021 0.000 0.220 198 A C 2.173 179.759 177.584 0.003 0.000 1.198 198 A CA 2.678 54.720 52.037 0.008 0.000 0.647 198 A CB -0.538 18.467 19.000 0.008 0.000 0.825 198 A HN 0.569 nan 8.150 nan 0.000 0.456 199 M N -0.062 119.539 119.600 0.002 0.000 2.175 199 M HA -0.058 4.435 4.480 0.021 0.000 0.264 199 M C 2.298 178.600 176.300 0.003 0.000 1.063 199 M CA 1.724 57.023 55.300 -0.001 0.000 1.119 199 M CB -1.722 30.876 32.600 -0.003 0.000 1.377 199 M HN 0.444 nan 8.290 nan 0.000 0.415 200 S N 1.182 116.884 115.700 0.004 0.000 2.382 200 S HA -0.079 4.404 4.470 0.021 0.000 0.228 200 S C 2.140 176.743 174.600 0.005 0.000 1.027 200 S CA 1.219 59.422 58.200 0.004 0.000 0.991 200 S CB -0.473 62.728 63.200 0.002 0.000 0.823 200 S HN 0.554 nan 8.310 nan 0.000 0.469 201 A N 2.376 125.199 122.820 0.005 0.000 1.841 201 A HA -0.135 4.197 4.320 0.021 0.000 0.216 201 A C 2.181 179.769 177.584 0.007 0.000 1.199 201 A CA 1.911 53.951 52.037 0.006 0.000 0.621 201 A CB -0.996 18.008 19.000 0.007 0.000 0.835 201 A HN 0.561 nan 8.150 nan 0.000 0.445 202 I N -1.139 119.435 120.570 0.006 0.000 2.208 202 I HA -0.167 4.015 4.170 0.021 0.000 0.245 202 I C 2.062 178.185 176.117 0.010 0.000 1.097 202 I CA 1.420 62.724 61.300 0.008 0.000 1.363 202 I CB -1.353 36.651 38.000 0.007 0.000 1.051 202 I HN 0.073 nan 8.210 nan 0.000 0.413 203 V N 1.916 121.836 119.914 0.009 0.000 2.220 203 V HA -0.256 3.876 4.120 0.021 0.000 0.250 203 V C 2.229 178.330 176.094 0.011 0.000 1.056 203 V CA 2.330 64.637 62.300 0.012 0.000 1.016 203 V CB -1.643 30.187 31.823 0.011 0.000 0.639 203 V HN 0.675 nan 8.190 nan 0.000 0.446 204 G N -0.773 108.032 108.800 0.009 0.000 3.392 204 G HA2 0.360 4.333 3.960 0.021 0.000 0.247 204 G HA3 0.360 4.333 3.960 0.021 0.000 0.247 204 G C 1.150 176.055 174.900 0.009 0.000 1.161 204 G CA 0.420 45.525 45.100 0.008 0.000 1.739 204 G HN 1.087 nan 8.290 nan 0.000 0.619 205 G N -0.742 108.064 108.800 0.010 0.000 2.244 205 G HA2 -0.158 3.814 3.960 0.021 0.000 0.274 205 G HA3 -0.158 3.814 3.960 0.021 0.000 0.274 205 G C 1.390 176.296 174.900 0.010 0.000 1.002 205 G CA 0.892 45.998 45.100 0.010 0.000 0.740 205 G HN 1.222 nan 8.290 nan 0.000 0.516 206 A N -1.061 121.765 122.820 0.009 0.000 1.933 206 A HA 0.230 4.562 4.320 0.021 0.000 0.218 206 A C 2.349 179.939 177.584 0.010 0.000 1.175 206 A CA 2.000 54.042 52.037 0.009 0.000 0.628 206 A CB -0.183 18.822 19.000 0.008 0.000 0.814 206 A HN 0.854 nan 8.150 nan 0.000 0.444 207 L N -2.073 119.156 121.223 0.011 0.000 2.131 207 L HA 0.304 4.656 4.340 0.021 0.000 0.206 207 L C 1.309 178.187 176.870 0.013 0.000 1.087 207 L CA 1.674 56.521 54.840 0.012 0.000 0.767 207 L CB -0.297 41.770 42.059 0.013 0.000 0.917 207 L HN 0.703 nan 8.230 nan 0.000 0.441 208 G N -2.319 106.488 108.800 0.013 0.000 2.315 208 G HA2 -0.079 3.894 3.960 0.021 0.000 0.296 208 G HA3 -0.079 3.894 3.960 0.021 0.000 0.296 208 G C 0.044 174.952 174.900 0.013 0.000 1.289 208 G CA -0.158 44.949 45.100 0.012 0.000 0.996 208 G HN -0.088 nan 8.290 nan 0.000 0.487 209 E N 0.428 120.636 120.200 0.013 0.000 1.977 209 E HA -0.098 4.264 4.350 0.021 0.000 0.201 209 E C 2.351 178.959 176.600 0.014 0.000 0.976 209 E CA 1.931 58.339 56.400 0.013 0.000 0.868 209 E CB -0.664 29.043 29.700 0.012 0.000 0.816 209 E HN 0.622 nan 8.360 nan 0.000 0.522 210 E N 1.566 121.775 120.200 0.014 0.000 2.240 210 E HA -0.305 4.058 4.350 0.021 0.000 0.236 210 E C 1.905 178.515 176.600 0.016 0.000 1.085 210 E CA 2.239 58.648 56.400 0.015 0.000 0.979 210 E CB -0.952 28.756 29.700 0.015 0.000 0.845 210 E HN 0.400 nan 8.360 nan 0.000 0.483 211 A N 0.705 123.535 122.820 0.017 0.000 1.841 211 A HA 0.007 4.339 4.320 0.021 0.000 0.214 211 A C 2.609 180.205 177.584 0.019 0.000 1.195 211 A CA 1.933 53.981 52.037 0.019 0.000 0.611 211 A CB -1.491 17.521 19.000 0.019 0.000 0.835 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 G N -0.886 107.924 108.800 0.017 0.000 2.516 212 G HA2 -0.013 3.959 3.960 0.021 0.000 0.221 212 G HA3 -0.013 3.959 3.960 0.021 0.000 0.221 212 G C 1.450 176.362 174.900 0.020 0.000 1.107 212 G CA 1.600 46.710 45.100 0.017 0.000 0.747 212 G HN 0.838 nan 8.290 nan 0.000 0.567 213 A N -0.383 122.449 122.820 0.020 0.000 1.901 213 A HA 0.207 4.539 4.320 0.021 0.000 0.210 213 A C 2.209 179.809 177.584 0.026 0.000 1.208 213 A CA 1.515 53.565 52.037 0.022 0.000 0.644 213 A CB -0.229 18.782 19.000 0.019 0.000 0.863 213 A HN 0.308 nan 8.150 nan 0.000 0.454 214 Q N -0.019 119.795 119.800 0.024 0.000 2.135 214 Q HA -0.106 4.246 4.340 0.021 0.000 0.204 214 Q C 1.730 177.751 176.000 0.036 0.000 0.981 214 Q CA 1.936 57.755 55.803 0.027 0.000 0.856 214 Q CB -0.358 28.393 28.738 0.023 0.000 0.902 214 Q HN 0.738 nan 8.270 nan 0.000 0.425 215 I N -0.752 119.838 120.570 0.032 0.000 2.500 215 I HA -0.211 3.972 4.170 0.021 0.000 0.252 215 I C 2.177 178.320 176.117 0.042 0.000 1.142 215 I CA 0.547 61.867 61.300 0.034 0.000 1.451 215 I CB -0.031 37.981 38.000 0.020 0.000 1.093 215 I HN 0.211 nan 8.210 nan 0.000 0.430 216 Q N 1.090 120.914 119.800 0.039 0.000 2.020 216 Q HA -0.214 4.138 4.340 0.021 0.000 0.202 216 Q C 2.172 178.208 176.000 0.059 0.000 0.982 216 Q CA 2.012 57.842 55.803 0.045 0.000 0.838 216 Q CB -0.342 28.417 28.738 0.035 0.000 0.899 216 Q HN 0.556 nan 8.270 nan 0.000 0.423 217 L N -0.978 120.278 121.223 0.054 0.000 2.046 217 L HA -0.081 4.271 4.340 0.021 0.000 0.208 217 L C 2.161 179.083 176.870 0.087 0.000 1.077 217 L CA 1.858 56.734 54.840 0.060 0.000 0.747 217 L CB -1.292 40.794 42.059 0.044 0.000 0.896 217 L HN 0.312 nan 8.230 nan 0.000 0.432 218 L N -0.370 120.908 121.223 0.093 0.000 2.012 218 L HA -0.201 4.151 4.340 0.021 0.000 0.210 218 L C 2.596 179.584 176.870 0.197 0.000 1.073 218 L CA 1.733 56.657 54.840 0.139 0.000 0.748 218 L CB -0.350 41.782 42.059 0.120 0.000 0.891 218 L HN 0.421 nan 8.230 nan 0.000 0.431 219 E N -0.491 119.795 120.200 0.143 0.000 2.150 219 E HA -0.279 4.083 4.350 0.021 0.000 0.193 219 E C 1.980 178.719 176.600 0.231 0.000 0.985 219 E CA 1.258 57.757 56.400 0.166 0.000 0.814 219 E CB -0.073 29.690 29.700 0.106 0.000 0.752 219 E HN 0.610 nan 8.360 nan 0.000 0.466 220 E N 0.414 120.713 120.200 0.166 0.000 2.031 220 E HA -0.158 4.205 4.350 0.021 0.000 0.193 220 E C 2.210 178.905 176.600 0.158 0.000 0.994 220 E CA 1.204 57.689 56.400 0.143 0.000 0.800 220 E CB -0.192 29.564 29.700 0.093 0.000 0.752 220 E HN 0.262 nan 8.360 nan 0.000 0.447 221 G N 0.732 109.618 108.800 0.144 0.000 2.448 221 G HA2 -0.261 3.712 3.960 0.021 0.000 0.219 221 G HA3 -0.261 3.712 3.960 0.021 0.000 0.219 221 G C 1.252 176.220 174.900 0.113 0.000 1.127 221 G CA 0.373 45.532 45.100 0.100 0.000 0.766 221 G HN 0.412 nan 8.290 nan 0.000 0.552 222 W N 1.188 122.488 121.300 0.001 0.000 2.342 222 W HA -0.106 4.566 4.660 0.020 0.000 0.297 222 W C 1.863 178.400 176.519 0.030 0.000 1.213 222 W CA 1.741 59.060 57.345 -0.043 0.000 1.251 222 W CB -0.108 29.303 29.460 -0.082 0.000 1.136 222 W HN 0.369 nan 8.180 nan 0.000 0.526 223 D N -0.394 120.214 120.400 0.345 0.000 2.149 223 D HA -0.196 4.456 4.640 0.021 0.000 0.201 223 D C 2.041 178.414 176.300 0.121 0.000 0.972 223 D CA 1.322 55.488 54.000 0.276 0.000 0.835 223 D CB 0.004 40.951 40.800 0.245 0.000 0.966 223 D HN -0.033 nan 8.370 nan 0.000 0.476 224 Q N 0.216 120.060 119.800 0.073 0.000 1.956 224 Q HA -0.146 4.206 4.340 0.021 0.000 0.208 224 Q C 2.231 178.211 176.000 -0.033 0.000 0.998 224 Q CA 1.852 57.664 55.803 0.015 0.000 0.855 224 Q CB -0.049 28.689 28.738 -0.000 0.000 0.928 224 Q HN 0.171 nan 8.270 nan 0.000 0.418 225 R N 0.005 120.446 120.500 -0.098 0.000 2.120 225 R HA 0.060 4.412 4.340 0.021 0.000 0.234 225 R C 0.381 176.587 176.300 -0.157 0.000 1.123 225 R CA 0.710 56.712 56.100 -0.164 0.000 0.975 225 R CB -0.420 29.714 30.300 -0.276 0.000 0.866 225 R HN 0.184 nan 8.270 nan 0.000 0.446 226 A N 1.943 124.687 122.820 -0.127 0.000 2.515 226 A HA 0.135 4.467 4.320 0.021 0.000 0.263 226 A C -1.713 175.872 177.584 0.002 0.000 1.096 226 A CA -1.062 50.943 52.037 -0.054 0.000 0.769 226 A CB 0.171 19.227 19.000 0.095 0.000 1.040 226 A HN 0.025 nan 8.150 nan 0.000 0.505 227 P HA -0.158 nan 4.420 nan 0.000 0.215 227 P C 0.881 178.196 177.300 0.024 0.000 1.153 227 P CA 1.321 64.415 63.100 -0.011 0.000 0.853 227 P CB -0.017 31.663 31.700 -0.032 0.000 0.788 228 I N -5.435 115.168 120.570 0.056 0.000 3.891 228 I HA 0.466 4.648 4.170 0.021 0.000 0.331 228 I C 0.849 177.031 176.117 0.108 0.000 1.406 228 I CA -0.371 60.971 61.300 0.071 0.000 1.139 228 I CB -0.741 37.305 38.000 0.077 0.000 1.056 228 I HN -0.056 nan 8.210 nan 0.000 0.399 229 G N 1.484 110.360 108.800 0.128 0.000 2.750 229 G HA2 -0.288 3.684 3.960 0.021 0.000 0.228 229 G HA3 -0.288 3.684 3.960 0.021 0.000 0.228 229 G C -1.139 173.974 174.900 0.356 0.000 1.367 229 G CA -0.054 45.155 45.100 0.182 0.000 0.871 229 G HN 0.559 nan 8.290 nan 0.000 0.560 230 W N 0.902 122.263 121.300 0.102 0.000 3.326 230 W HA 0.513 5.192 4.660 0.031 0.000 0.333 230 W C -1.114 175.457 176.519 0.086 0.000 1.108 230 W CA -0.769 56.659 57.345 0.139 0.000 1.245 230 W CB 1.845 31.481 29.460 0.293 0.000 1.331 230 W HN 0.643 nan 8.180 nan 0.000 0.464 231 N N 5.919 124.172 118.700 -0.746 0.000 2.816 231 N HA 0.106 4.858 4.740 0.021 0.000 0.236 231 N C 1.181 176.253 175.510 -0.730 0.000 1.076 231 N CA -0.280 52.442 53.050 -0.547 0.000 0.902 231 N CB 0.575 38.846 38.487 -0.360 0.000 1.149 231 N HN 0.559 nan 8.380 nan 0.000 0.506 232 M N 1.283 120.579 119.600 -0.507 0.000 2.539 232 M HA -0.035 4.457 4.480 0.021 0.000 0.261 232 M C 0.364 176.564 176.300 -0.166 0.000 1.069 232 M CA 1.251 56.395 55.300 -0.260 0.000 1.081 232 M CB -0.019 32.595 32.600 0.023 0.000 1.412 232 M HN 0.068 nan 8.290 nan 0.000 0.482 233 K N -0.072 120.222 120.400 -0.176 0.000 2.493 233 K HA 0.261 4.593 4.320 0.021 0.000 0.207 233 K C -0.937 175.570 176.600 -0.154 0.000 1.033 233 K CA -0.008 56.207 56.287 -0.120 0.000 1.161 233 K CB -0.033 32.419 32.500 -0.080 0.000 0.873 233 K HN 0.278 nan 8.250 nan 0.000 0.491 234 D N 0.158 120.419 120.400 -0.231 0.000 2.763 234 D HA 0.352 5.004 4.640 0.021 0.000 0.235 234 D C -0.270 175.855 176.300 -0.292 0.000 1.334 234 D CA -0.461 53.387 54.000 -0.252 0.000 0.950 234 D CB 1.789 42.449 40.800 -0.235 0.000 1.433 234 D HN 0.022 nan 8.370 nan 0.000 0.580 235 A N 2.565 125.191 122.820 -0.322 0.000 2.238 235 A HA 0.100 4.432 4.320 0.021 0.000 0.210 235 A C 1.780 179.250 177.584 -0.189 0.000 1.179 235 A CA 0.538 52.430 52.037 -0.241 0.000 0.827 235 A CB -0.166 18.706 19.000 -0.213 0.000 0.856 235 A HN 0.587 nan 8.150 nan 0.000 0.488 236 T N 1.726 116.147 114.554 -0.223 0.000 2.721 236 T HA -0.121 4.241 4.350 0.021 0.000 0.268 236 T C -0.340 174.335 174.700 -0.041 0.000 1.038 236 T CA 2.125 64.162 62.100 -0.105 0.000 1.145 236 T CB -1.022 67.792 68.868 -0.090 0.000 0.858 236 T HN 0.420 nan 8.240 nan 0.000 0.459 237 P HA 0.014 nan 4.420 nan 0.000 0.217 237 P C 1.601 178.947 177.300 0.076 0.000 1.150 237 P CA 0.524 63.630 63.100 0.010 0.000 0.832 237 P CB -0.143 31.547 31.700 -0.017 0.000 0.787 238 V N -0.116 119.851 119.914 0.089 0.000 2.548 238 V HA -0.175 3.957 4.120 0.021 0.000 0.249 238 V C 2.407 178.563 176.094 0.103 0.000 1.055 238 V CA 2.016 64.395 62.300 0.132 0.000 1.065 238 V CB -1.679 30.241 31.823 0.161 0.000 0.681 238 V HN 0.086 nan 8.190 nan 0.000 0.462 239 A N -0.036 122.835 122.820 0.085 0.000 1.873 239 A HA -0.201 4.132 4.320 0.021 0.000 0.215 239 A C 2.300 179.928 177.584 0.073 0.000 1.186 239 A CA 1.799 53.891 52.037 0.091 0.000 0.616 239 A CB -0.415 18.649 19.000 0.106 0.000 0.823 239 A HN 0.494 nan 8.150 nan 0.000 0.442 240 K N -0.827 119.610 120.400 0.061 0.000 2.063 240 K HA -0.131 4.202 4.320 0.021 0.000 0.208 240 K C 2.135 178.775 176.600 0.068 0.000 1.048 240 K CA 1.895 58.216 56.287 0.056 0.000 0.928 240 K CB -0.442 32.084 32.500 0.044 0.000 0.713 240 K HN 0.476 nan 8.250 nan 0.000 0.442 241 T N 0.858 115.459 114.554 0.079 0.000 2.708 241 T HA -0.118 4.244 4.350 0.021 0.000 0.266 241 T C 1.934 176.681 174.700 0.078 0.000 1.037 241 T CA 1.252 63.403 62.100 0.084 0.000 1.146 241 T CB -0.156 68.770 68.868 0.098 0.000 0.865 241 T HN -0.041 nan 8.240 nan 0.000 0.435 242 V N 0.809 120.769 119.914 0.077 0.000 2.490 242 V HA -0.185 3.948 4.120 0.021 0.000 0.250 242 V C 2.720 178.857 176.094 0.070 0.000 1.061 242 V CA 1.288 63.631 62.300 0.071 0.000 1.064 242 V CB -0.683 31.183 31.823 0.073 0.000 0.670 242 V HN 0.629 nan 8.190 nan 0.000 0.461 243 C N -0.014 119.329 119.300 0.070 0.000 2.457 243 C HA 0.023 4.495 4.460 0.021 0.000 0.278 243 C C 3.044 178.089 174.990 0.091 0.000 1.309 243 C CA 0.492 59.553 59.018 0.071 0.000 1.735 243 C CB -1.260 26.518 27.740 0.063 0.000 1.992 243 C HN 0.622 nan 8.230 nan 0.000 0.493 244 A N 0.284 123.162 122.820 0.097 0.000 1.902 244 A HA -0.127 4.205 4.320 0.021 0.000 0.217 244 A C 1.982 179.643 177.584 0.129 0.000 1.181 244 A CA 1.412 53.526 52.037 0.128 0.000 0.623 244 A CB -0.609 18.457 19.000 0.110 0.000 0.818 244 A HN 0.443 nan 8.150 nan 0.000 0.443 245 L N -0.564 120.717 121.223 0.096 0.000 2.275 245 L HA 0.042 4.394 4.340 0.021 0.000 0.215 245 L C 1.921 178.832 176.870 0.067 0.000 1.119 245 L CA 1.274 56.161 54.840 0.078 0.000 0.790 245 L CB -0.559 41.539 42.059 0.065 0.000 0.919 245 L HN 0.396 nan 8.230 nan 0.000 0.443 246 L N -1.526 119.739 121.223 0.070 0.000 2.558 246 L HA 0.080 4.433 4.340 0.021 0.000 0.225 246 L C 1.276 178.177 176.870 0.051 0.000 1.128 246 L CA 0.048 54.921 54.840 0.055 0.000 0.868 246 L CB -0.322 41.769 42.059 0.053 0.000 1.006 246 L HN 0.276 nan 8.230 nan 0.000 0.454 247 S N -2.372 113.374 115.700 0.078 0.000 2.719 247 S HA 0.202 4.684 4.470 0.021 0.000 0.285 247 S C 0.505 175.078 174.600 -0.045 0.000 1.137 247 S CA -0.781 57.462 58.200 0.072 0.000 1.012 247 S CB 0.942 64.281 63.200 0.231 0.000 1.134 247 S HN 0.025 nan 8.310 nan 0.000 0.544 248 D N -0.552 119.699 120.400 -0.248 0.000 2.352 248 D HA 0.067 4.719 4.640 0.021 0.000 0.232 248 D C 0.295 176.160 176.300 -0.726 0.000 1.055 248 D CA 0.392 54.090 54.000 -0.503 0.000 0.891 248 D CB -0.257 40.155 40.800 -0.647 0.000 0.897 248 D HN 0.662 nan 8.370 nan 0.000 0.529 249 W N -0.090 121.221 121.300 0.019 0.000 3.139 249 W HA 0.209 4.880 4.660 0.018 0.000 0.260 249 W C 0.545 177.077 176.519 0.021 0.000 1.312 249 W CA -0.259 57.098 57.345 0.020 0.000 1.606 249 W CB 0.328 29.800 29.460 0.020 0.000 1.118 249 W HN -0.152 nan 8.180 nan 0.000 0.675 250 L N 1.718 123.010 121.223 0.115 0.000 2.913 250 L HA 0.253 4.605 4.340 0.021 0.000 0.283 250 L C -1.433 175.451 176.870 0.024 0.000 1.336 250 L CA -0.903 53.988 54.840 0.085 0.000 0.815 250 L CB 0.719 42.834 42.059 0.093 0.000 1.188 250 L HN -0.272 nan 8.230 nan 0.000 0.551 251 P HA -0.073 nan 4.420 nan 0.000 0.236 251 P C 0.872 178.165 177.300 -0.012 0.000 1.172 251 P CA 0.775 63.852 63.100 -0.038 0.000 0.759 251 P CB 0.519 32.170 31.700 -0.081 0.000 0.843 252 A N -1.175 121.649 122.820 0.007 0.000 2.469 252 A HA 0.201 4.533 4.320 0.021 0.000 0.245 252 A C 0.892 178.487 177.584 0.018 0.000 1.221 252 A CA 0.075 52.118 52.037 0.011 0.000 0.946 252 A CB -0.189 18.819 19.000 0.013 0.000 1.049 252 A HN 0.173 nan 8.150 nan 0.000 0.529 253 T N 0.633 115.201 114.554 0.024 0.000 2.744 253 T HA 0.566 4.928 4.350 0.021 0.000 0.291 253 T C -0.576 174.137 174.700 0.022 0.000 0.957 253 T CA 0.214 62.330 62.100 0.026 0.000 1.002 253 T CB 0.395 69.284 68.868 0.035 0.000 0.919 253 T HN 0.123 nan 8.240 nan 0.000 0.468 254 T N 2.984 117.549 114.554 0.018 0.000 2.923 254 T HA 0.592 4.954 4.350 0.021 0.000 0.311 254 T C 0.815 175.523 174.700 0.013 0.000 1.183 254 T CA 0.131 62.242 62.100 0.018 0.000 1.020 254 T CB 1.400 70.276 68.868 0.014 0.000 1.165 254 T HN 1.063 nan 8.240 nan 0.000 0.482 255 G N 2.181 110.994 108.800 0.021 0.000 2.233 255 G HA2 -0.198 3.775 3.960 0.021 0.000 0.270 255 G HA3 -0.198 3.775 3.960 0.021 0.000 0.270 255 G C -0.116 174.788 174.900 0.007 0.000 1.011 255 G CA 0.479 45.589 45.100 0.016 0.000 0.762 255 G HN 0.683 nan 8.290 nan 0.000 0.511 256 D N -0.752 119.651 120.400 0.004 0.000 2.442 256 D HA 0.732 5.385 4.640 0.021 0.000 0.254 256 D C 0.490 176.759 176.300 -0.051 0.000 1.069 256 D CA -0.500 53.495 54.000 -0.009 0.000 1.017 256 D CB 1.111 41.915 40.800 0.006 0.000 1.172 256 D HN 0.135 nan 8.370 nan 0.000 0.561 257 I N 1.643 122.155 120.570 -0.095 0.000 2.447 257 I HA 0.277 4.459 4.170 0.021 0.000 0.287 257 I C -0.809 175.143 176.117 -0.275 0.000 1.023 257 I CA -0.737 60.409 61.300 -0.257 0.000 1.083 257 I CB 1.844 39.604 38.000 -0.400 0.000 1.245 257 I HN 0.106 nan 8.210 nan 0.000 0.434 258 I N 7.059 127.481 120.570 -0.245 0.000 2.359 258 I HA 0.256 4.438 4.170 0.021 0.000 0.284 258 I C -0.574 175.463 176.117 -0.133 0.000 1.018 258 I CA -0.396 60.848 61.300 -0.093 0.000 1.173 258 I CB 0.437 38.436 38.000 -0.002 0.000 1.326 258 I HN 0.242 nan 8.210 nan 0.000 0.462 259 Y N 4.767 125.056 120.300 -0.018 0.000 2.377 259 Y HA 0.466 5.019 4.550 0.005 0.000 0.330 259 Y C 0.896 176.822 175.900 0.044 0.000 1.108 259 Y CA -0.454 57.617 58.100 -0.048 0.000 1.308 259 Y CB 0.793 39.141 38.460 -0.186 0.000 1.216 259 Y HN 0.628 nan 8.280 nan 0.000 0.518 260 A N 2.772 125.701 122.820 0.182 0.000 3.253 260 A HA 0.272 4.604 4.320 0.021 0.000 0.290 260 A C -0.384 177.340 177.584 0.232 0.000 0.950 260 A CA -0.564 51.605 52.037 0.219 0.000 0.986 260 A CB -0.440 18.683 19.000 0.204 0.000 1.104 260 A HN 0.736 nan 8.150 nan 0.000 0.481 261 D N -0.778 119.688 120.400 0.110 0.000 2.804 261 D HA 0.285 4.938 4.640 0.021 0.000 0.308 261 D C 0.933 177.220 176.300 -0.021 0.000 1.371 261 D CA 0.187 54.021 54.000 -0.278 0.000 0.823 261 D CB -0.321 40.446 40.800 -0.054 0.000 1.126 261 D HN 0.860 nan 8.370 nan 0.000 0.467 262 G N 0.326 109.307 108.800 0.301 0.000 2.180 262 G HA2 -0.214 3.758 3.960 0.021 0.000 0.263 262 G HA3 -0.214 3.758 3.960 0.021 0.000 0.263 262 G C 1.243 176.193 174.900 0.083 0.000 0.989 262 G CA 0.582 45.852 45.100 0.283 0.000 0.692 262 G HN 1.484 nan 8.290 nan 0.000 0.526 263 G N -1.330 107.494 108.800 0.040 0.000 2.153 263 G HA2 0.073 4.045 3.960 0.021 0.000 0.252 263 G HA3 0.073 4.045 3.960 0.021 0.000 0.252 263 G C 1.514 176.254 174.900 -0.267 0.000 0.994 263 G CA 1.283 46.324 45.100 -0.099 0.000 0.698 263 G HN 2.082 nan 8.290 nan 0.000 0.521 264 A N 0.158 122.793 122.820 -0.309 0.000 2.019 264 A HA 0.085 4.418 4.320 0.021 0.000 0.219 264 A C 1.758 178.980 177.584 -0.602 0.000 1.164 264 A CA 2.234 53.929 52.037 -0.570 0.000 0.644 264 A CB -0.615 17.701 19.000 -1.140 0.000 0.805 264 A HN 1.626 nan 8.150 nan 0.000 0.449 265 H N -1.415 117.317 119.070 -0.563 0.000 2.555 265 H HA 0.060 4.617 4.556 0.001 0.000 0.269 265 H C 1.549 176.641 175.328 -0.393 0.000 0.988 265 H CA 1.552 57.297 56.048 -0.505 0.000 1.178 265 H CB -0.443 29.024 29.762 -0.492 0.000 1.373 265 H HN 0.391 nan 8.280 nan 0.000 0.588 266 T N -3.146 110.919 114.554 -0.815 0.000 3.037 266 T HA 0.079 4.442 4.350 0.021 0.000 0.251 266 T C 0.730 175.214 174.700 -0.360 0.000 1.079 266 T CA -0.387 61.342 62.100 -0.619 0.000 1.067 266 T CB 0.161 68.673 68.868 -0.593 0.000 0.948 266 T HN 0.178 nan 8.240 nan 0.000 0.496 267 Q N 0.489 120.091 119.800 -0.332 0.000 2.222 267 Q HA 0.517 4.869 4.340 0.021 0.000 0.252 267 Q C 0.500 176.366 176.000 -0.223 0.000 0.926 267 Q CA -0.594 55.065 55.803 -0.239 0.000 0.899 267 Q CB 2.211 30.821 28.738 -0.214 0.000 1.250 267 Q HN 0.156 nan 8.270 nan 0.000 0.441 268 L N 0.845 121.967 121.223 -0.168 0.000 2.221 268 L HA 0.176 4.529 4.340 0.021 0.000 0.202 268 L C -0.040 176.751 176.870 -0.131 0.000 1.074 268 L CA 1.256 56.009 54.840 -0.145 0.000 0.795 268 L CB 0.491 42.483 42.059 -0.112 0.000 0.960 268 L HN 0.392 nan 8.230 nan 0.000 0.458 269 L N 0.000 121.154 121.223 -0.115 0.000 2.949 269 L HA 0.000 4.352 4.340 0.021 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 269 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502