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_F 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 68.885 68.868 0.027 0.000 0.612 3 G N -0.593 108.231 108.800 0.040 0.000 2.345 3 G HA2 0.534 4.494 3.960 -0.000 0.000 0.285 3 G HA3 0.534 4.494 3.960 -0.000 0.000 0.285 3 G C 0.585 175.526 174.900 0.068 0.000 1.297 3 G CA 0.239 45.366 45.100 0.045 0.000 0.875 3 G HN 1.377 nan 8.290 nan 0.000 0.506 4 L N -0.653 120.613 121.223 0.072 0.000 2.021 4 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 4 L C 1.355 178.291 176.870 0.110 0.000 1.074 4 L CA 1.797 56.703 54.840 0.110 0.000 0.760 4 L CB -0.480 41.634 42.059 0.091 0.000 0.889 4 L HN 0.395 nan 8.230 nan 0.000 0.433 5 L N 0.909 122.176 121.223 0.072 0.000 3.084 5 L HA 0.224 4.564 4.340 -0.000 0.000 0.238 5 L C 0.230 177.125 176.870 0.042 0.000 1.327 5 L CA -0.142 54.732 54.840 0.057 0.000 1.094 5 L CB -0.850 41.235 42.059 0.043 0.000 1.477 5 L HN 0.199 nan 8.230 nan 0.000 0.514 6 D N 0.824 121.253 120.400 0.048 0.000 2.417 6 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 6 D C 1.294 177.609 176.300 0.026 0.000 1.166 6 D CA 1.167 55.188 54.000 0.036 0.000 0.881 6 D CB 1.382 42.207 40.800 0.042 0.000 1.164 6 D HN 0.571 nan 8.370 nan 0.000 0.467 7 G N 4.013 112.825 108.800 0.019 0.000 2.257 7 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.267 7 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.267 7 G C 0.308 175.214 174.900 0.010 0.000 0.984 7 G CA 0.578 45.685 45.100 0.013 0.000 0.626 7 G HN 0.596 nan 8.290 nan 0.000 0.540 8 K N 0.776 121.184 120.400 0.013 0.000 2.298 8 K HA 0.443 4.762 4.320 -0.000 0.000 0.280 8 K C 0.460 177.065 176.600 0.008 0.000 1.032 8 K CA -0.330 55.963 56.287 0.010 0.000 0.958 8 K CB 0.711 33.219 32.500 0.013 0.000 0.978 8 K HN 0.244 nan 8.250 nan 0.000 0.472 9 R N 3.361 123.865 120.500 0.006 0.000 2.198 9 R HA 0.337 4.677 4.340 -0.000 0.000 0.339 9 R C -0.311 175.992 176.300 0.005 0.000 1.020 9 R CA -0.273 55.830 56.100 0.004 0.000 0.864 9 R CB 0.329 30.631 30.300 0.004 0.000 1.105 9 R HN 0.459 nan 8.270 nan 0.000 0.463 10 I N 4.246 124.818 120.570 0.004 0.000 2.406 10 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 10 I C -0.140 175.980 176.117 0.004 0.000 0.999 10 I CA -0.907 60.397 61.300 0.007 0.000 1.124 10 I CB 1.844 39.850 38.000 0.011 0.000 1.289 10 I HN 0.390 nan 8.210 nan 0.000 0.441 11 L N 7.743 128.971 121.223 0.009 0.000 2.350 11 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 11 L C -0.905 175.974 176.870 0.016 0.000 1.099 11 L CA -0.479 54.367 54.840 0.010 0.000 0.808 11 L CB 1.177 43.244 42.059 0.013 0.000 1.149 11 L HN 0.413 nan 8.230 nan 0.000 0.442 12 V N 2.649 122.568 119.914 0.008 0.000 2.488 12 V HA 0.461 4.580 4.120 -0.000 0.000 0.293 12 V C -0.104 175.992 176.094 0.003 0.000 1.027 12 V CA -0.519 61.786 62.300 0.009 0.000 0.862 12 V CB 1.000 32.817 31.823 -0.010 0.000 1.008 12 V HN 0.846 nan 8.190 nan 0.000 0.428 13 S N 2.345 118.049 115.700 0.006 0.000 2.767 13 S HA 0.891 5.361 4.470 -0.000 0.000 0.300 13 S C 1.006 175.587 174.600 -0.031 0.000 1.123 13 S CA 0.063 58.254 58.200 -0.014 0.000 0.992 13 S CB 1.562 64.747 63.200 -0.024 0.000 1.138 13 S HN 2.548 nan 8.310 nan 0.000 0.550 14 G N -0.298 108.474 108.800 -0.048 0.000 2.143 14 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.249 14 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.249 14 G C -0.141 174.762 174.900 0.006 0.000 0.981 14 G CA 0.121 45.192 45.100 -0.047 0.000 0.665 14 G HN 0.787 nan 8.290 nan 0.000 0.528 15 I N 0.385 120.974 120.570 0.031 0.000 2.312 15 I HA 0.420 4.589 4.170 -0.000 0.000 0.291 15 I C 1.272 177.430 176.117 0.067 0.000 1.031 15 I CA -0.555 60.790 61.300 0.074 0.000 1.293 15 I CB 1.205 39.272 38.000 0.112 0.000 1.403 15 I HN 0.087 nan 8.210 nan 0.000 0.484 16 I N 4.915 125.518 120.570 0.056 0.000 4.312 16 I HA 0.121 4.291 4.170 -0.000 0.000 0.324 16 I C 0.666 176.793 176.117 0.016 0.000 1.298 16 I CA 0.707 62.034 61.300 0.044 0.000 1.231 16 I CB 0.583 38.611 38.000 0.045 0.000 1.152 16 I HN 0.708 nan 8.210 nan 0.000 0.421 17 T N -2.901 111.647 114.554 -0.009 0.000 2.731 17 T HA 0.297 4.647 4.350 -0.000 0.000 0.300 17 T C -0.152 174.402 174.700 -0.244 0.000 1.283 17 T CA 0.049 62.090 62.100 -0.099 0.000 1.005 17 T CB 0.918 69.732 68.868 -0.091 0.000 1.420 17 T HN 0.056 nan 8.240 nan 0.000 0.503 18 D N -0.052 120.044 120.400 -0.507 0.000 2.336 18 D HA 0.067 4.706 4.640 -0.000 0.000 0.229 18 D C 1.647 177.597 176.300 -0.584 0.000 1.061 18 D CA 0.489 53.810 54.000 -1.131 0.000 0.875 18 D CB -0.208 39.825 40.800 -1.278 0.000 0.904 18 D HN 0.504 nan 8.370 nan 0.000 0.525 19 S N -1.371 114.188 115.700 -0.235 0.000 2.503 19 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 19 S C 0.890 175.527 174.600 0.062 0.000 1.003 19 S CA -0.582 57.607 58.200 -0.017 0.000 0.910 19 S CB -0.269 62.927 63.200 -0.007 0.000 0.790 19 S HN 0.026 nan 8.310 nan 0.000 0.514 20 S N 1.868 117.574 115.700 0.009 0.000 2.552 20 S HA 0.262 4.732 4.470 -0.000 0.000 0.289 20 S C 1.173 175.862 174.600 0.148 0.000 1.304 20 S CA -0.306 57.940 58.200 0.077 0.000 1.063 20 S CB 0.323 63.566 63.200 0.071 0.000 0.848 20 S HN 0.388 nan 8.310 nan 0.000 0.499 21 I N 2.255 122.936 120.570 0.185 0.000 2.335 21 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 21 I C 2.455 178.680 176.117 0.180 0.000 1.129 21 I CA 1.317 62.763 61.300 0.242 0.000 1.402 21 I CB -0.412 37.691 38.000 0.170 0.000 1.069 21 I HN 0.826 nan 8.210 nan 0.000 0.424 22 A N 0.341 123.229 122.820 0.113 0.000 1.940 22 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 22 A C 2.199 179.808 177.584 0.040 0.000 1.176 22 A CA 1.537 53.614 52.037 0.067 0.000 0.631 22 A CB -0.967 18.060 19.000 0.045 0.000 0.814 22 A HN 0.473 nan 8.150 nan 0.000 0.446 23 F N 0.254 120.139 119.950 -0.109 0.000 2.134 23 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 23 F C 2.526 178.194 175.800 -0.219 0.000 1.097 23 F CA 2.150 60.031 58.000 -0.198 0.000 1.264 23 F CB -0.199 38.609 39.000 -0.320 0.000 1.001 23 F HN 0.373 nan 8.300 nan 0.000 0.479 24 H N 0.016 119.206 119.070 0.199 0.000 2.389 24 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 24 H C 2.490 177.827 175.328 0.015 0.000 1.081 24 H CA 1.861 57.974 56.048 0.110 0.000 1.345 24 H CB -0.587 29.250 29.762 0.124 0.000 1.393 24 H HN 0.345 nan 8.280 nan 0.000 0.520 25 I N 0.645 121.282 120.570 0.111 0.000 2.286 25 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 25 I C 2.734 178.842 176.117 -0.015 0.000 1.115 25 I CA 0.929 62.263 61.300 0.057 0.000 1.392 25 I CB -0.226 37.808 38.000 0.056 0.000 1.065 25 I HN 0.154 nan 8.210 nan 0.000 0.418 26 A N 0.870 123.630 122.820 -0.099 0.000 1.872 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 26 A C 2.460 179.928 177.584 -0.193 0.000 1.187 26 A CA 1.367 53.303 52.037 -0.168 0.000 0.614 26 A CB -0.555 18.283 19.000 -0.271 0.000 0.826 26 A HN 0.343 nan 8.150 nan 0.000 0.442 27 R N -0.004 120.337 120.500 -0.264 0.000 2.080 27 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 27 R C 1.877 178.144 176.300 -0.056 0.000 1.137 27 R CA 2.234 58.224 56.100 -0.183 0.000 0.943 27 R CB -0.578 29.648 30.300 -0.122 0.000 0.846 27 R HN 0.267 nan 8.270 nan 0.000 0.431 28 V N 1.397 121.307 119.914 -0.006 0.000 2.343 28 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 28 V C 2.653 178.751 176.094 0.007 0.000 1.051 28 V CA 1.827 64.138 62.300 0.019 0.000 1.036 28 V CB -0.985 30.865 31.823 0.044 0.000 0.654 28 V HN 0.578 nan 8.190 nan 0.000 0.451 29 A N -0.752 122.066 122.820 -0.003 0.000 1.908 29 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 29 A C 2.235 179.813 177.584 -0.009 0.000 1.181 29 A CA 2.263 54.300 52.037 0.000 0.000 0.627 29 A CB -0.555 18.441 19.000 -0.006 0.000 0.818 29 A HN 0.601 nan 8.150 nan 0.000 0.445 30 Q N -0.725 119.056 119.800 -0.031 0.000 2.084 30 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 30 Q C 2.042 178.034 176.000 -0.013 0.000 0.978 30 Q CA 1.719 57.504 55.803 -0.031 0.000 0.844 30 Q CB -0.145 28.559 28.738 -0.057 0.000 0.898 30 Q HN 0.805 nan 8.270 nan 0.000 0.426 31 E N 0.097 120.292 120.200 -0.009 0.000 2.077 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 31 E C 1.764 178.370 176.600 0.011 0.000 0.989 31 E CA 0.747 57.149 56.400 0.003 0.000 0.800 31 E CB 0.041 29.746 29.700 0.009 0.000 0.746 31 E HN 0.244 nan 8.360 nan 0.000 0.452 32 Q N -0.590 119.219 119.800 0.015 0.000 2.515 32 Q HA 0.006 4.346 4.340 -0.000 0.000 0.212 32 Q C 1.292 177.308 176.000 0.026 0.000 0.970 32 Q CA 0.983 56.801 55.803 0.025 0.000 0.941 32 Q CB 0.571 29.331 28.738 0.035 0.000 0.998 32 Q HN 0.504 nan 8.270 nan 0.000 0.518 33 G N -0.556 108.254 108.800 0.017 0.000 2.213 33 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 33 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 33 G C 0.436 175.343 174.900 0.013 0.000 0.991 33 G CA 0.024 45.134 45.100 0.016 0.000 0.629 33 G HN 0.645 nan 8.290 nan 0.000 0.517 34 A N 0.128 122.956 122.820 0.012 0.000 2.466 34 A HA 0.574 4.894 4.320 -0.000 0.000 0.238 34 A C 0.589 178.173 177.584 -0.000 0.000 1.074 34 A CA 0.987 53.029 52.037 0.009 0.000 0.774 34 A CB 0.396 19.402 19.000 0.010 0.000 1.015 34 A HN 0.709 nan 8.150 nan 0.000 0.498 35 Q N 1.265 121.064 119.800 -0.000 0.000 2.314 35 Q HA 0.550 4.889 4.340 -0.000 0.000 0.259 35 Q C -1.349 174.647 176.000 -0.007 0.000 0.951 35 Q CA -0.321 55.479 55.803 -0.004 0.000 0.909 35 Q CB 0.614 29.352 28.738 -0.001 0.000 1.236 35 Q HN 0.702 nan 8.270 nan 0.000 0.444 36 L N 2.828 124.042 121.223 -0.015 0.000 2.360 36 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 36 L C -0.508 176.354 176.870 -0.014 0.000 1.057 36 L CA -1.081 53.748 54.840 -0.019 0.000 0.803 36 L CB 1.781 43.818 42.059 -0.036 0.000 1.207 36 L HN 0.355 nan 8.230 nan 0.000 0.445 37 V N 3.538 123.446 119.914 -0.010 0.000 2.398 37 V HA 0.332 4.452 4.120 -0.000 0.000 0.282 37 V C -0.102 175.989 176.094 -0.005 0.000 1.014 37 V CA -0.311 61.986 62.300 -0.005 0.000 0.838 37 V CB 1.581 33.404 31.823 0.001 0.000 1.018 37 V HN 0.490 nan 8.190 nan 0.000 0.432 38 L N 4.479 125.697 121.223 -0.008 0.000 2.350 38 L HA 0.704 5.044 4.340 -0.000 0.000 0.275 38 L C 0.641 177.512 176.870 0.002 0.000 1.099 38 L CA -0.114 54.721 54.840 -0.007 0.000 0.808 38 L CB 1.689 43.740 42.059 -0.013 0.000 1.149 38 L HN 0.712 nan 8.230 nan 0.000 0.442 39 T N -0.763 113.794 114.554 0.004 0.000 2.856 39 T HA 0.793 5.143 4.350 -0.000 0.000 0.283 39 T C -0.173 174.534 174.700 0.011 0.000 1.008 39 T CA -0.728 61.375 62.100 0.005 0.000 0.997 39 T CB 2.003 70.873 68.868 0.003 0.000 0.992 39 T HN 0.731 nan 8.240 nan 0.000 0.454 40 G N 1.125 109.935 108.800 0.016 0.000 2.571 40 G HA2 0.543 4.503 3.960 -0.000 0.000 0.304 40 G HA3 0.543 4.503 3.960 -0.000 0.000 0.304 40 G C -0.349 174.598 174.900 0.079 0.000 1.314 40 G CA -0.866 44.259 45.100 0.042 0.000 0.975 40 G HN 0.546 nan 8.290 nan 0.000 0.485 41 F N 1.395 121.288 119.950 -0.095 0.000 1.990 41 F HA 0.045 4.572 4.527 -0.000 0.000 0.293 41 F C 1.983 177.708 175.800 -0.124 0.000 1.216 41 F CA 2.435 60.357 58.000 -0.129 0.000 1.155 41 F CB -0.032 38.899 39.000 -0.115 0.000 0.979 41 F HN 0.612 nan 8.300 nan 0.000 0.487 42 D N -2.320 117.889 120.400 -0.318 0.000 2.331 42 D HA 0.097 4.737 4.640 -0.000 0.000 0.300 42 D C 0.704 176.889 176.300 -0.192 0.000 1.090 42 D CA -0.205 53.554 54.000 -0.402 0.000 0.905 42 D CB -0.272 40.107 40.800 -0.702 0.000 1.600 42 D HN 0.090 nan 8.370 nan 0.000 0.511 43 R N 1.486 121.914 120.500 -0.121 0.000 4.559 43 R HA 0.138 4.478 4.340 -0.000 0.000 0.177 43 R C 0.886 177.164 176.300 -0.037 0.000 1.875 43 R CA -0.191 55.870 56.100 -0.065 0.000 1.509 43 R CB 0.012 30.291 30.300 -0.035 0.000 1.395 43 R HN 0.349 nan 8.270 nan 0.000 0.830 44 L N 0.654 121.850 121.223 -0.045 0.000 2.012 44 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 44 L C 2.419 179.282 176.870 -0.012 0.000 1.073 44 L CA 1.953 56.779 54.840 -0.023 0.000 0.748 44 L CB -0.436 41.608 42.059 -0.026 0.000 0.891 44 L HN 0.439 nan 8.230 nan 0.000 0.431 45 R N -0.448 120.043 120.500 -0.016 0.000 2.148 45 R HA -0.148 4.192 4.340 -0.000 0.000 0.223 45 R C 2.309 178.605 176.300 -0.006 0.000 1.088 45 R CA 0.759 56.853 56.100 -0.010 0.000 0.985 45 R CB 0.049 30.341 30.300 -0.013 0.000 0.880 45 R HN 0.301 nan 8.270 nan 0.000 0.451 46 L N 1.061 122.278 121.223 -0.010 0.000 2.022 46 L HA -0.047 4.293 4.340 -0.000 0.000 0.204 46 L C 2.213 179.085 176.870 0.003 0.000 1.076 46 L CA 1.255 56.091 54.840 -0.007 0.000 0.749 46 L CB -0.207 41.844 42.059 -0.013 0.000 0.903 46 L HN 0.230 nan 8.230 nan 0.000 0.439 47 I N -2.684 117.892 120.570 0.009 0.000 2.756 47 I HA -0.186 3.984 4.170 -0.000 0.000 0.262 47 I C 2.278 178.418 176.117 0.038 0.000 1.225 47 I CA 0.814 62.131 61.300 0.027 0.000 1.472 47 I CB -0.751 37.272 38.000 0.037 0.000 1.094 47 I HN 0.481 nan 8.210 nan 0.000 0.454 48 Q N 2.326 122.141 119.800 0.024 0.000 1.993 48 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 48 Q C 2.383 178.404 176.000 0.034 0.000 0.984 48 Q CA 1.904 57.722 55.803 0.026 0.000 0.837 48 Q CB -0.415 28.332 28.738 0.014 0.000 0.902 48 Q HN 0.571 nan 8.270 nan 0.000 0.423 49 R N -0.087 120.427 120.500 0.024 0.000 2.133 49 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 49 R C 2.345 178.669 176.300 0.040 0.000 1.151 49 R CA 1.632 57.746 56.100 0.023 0.000 0.971 49 R CB -0.293 30.012 30.300 0.009 0.000 0.866 49 R HN 0.299 nan 8.270 nan 0.000 0.447 50 I N -0.027 120.572 120.570 0.048 0.000 2.286 50 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 50 I C 2.271 178.522 176.117 0.223 0.000 1.104 50 I CA 1.532 62.877 61.300 0.074 0.000 1.397 50 I CB -0.362 37.653 38.000 0.026 0.000 1.072 50 I HN 0.332 nan 8.210 nan 0.000 0.417 51 T N -2.757 111.904 114.554 0.178 0.000 3.051 51 T HA -0.138 4.211 4.350 -0.000 0.000 0.269 51 T C 1.078 175.842 174.700 0.108 0.000 1.127 51 T CA 1.292 63.487 62.100 0.158 0.000 1.107 51 T CB -0.640 68.267 68.868 0.065 0.000 0.898 51 T HN 0.296 nan 8.240 nan 0.000 0.517 52 D N 0.555 121.016 120.400 0.103 0.000 2.312 52 D HA 0.031 4.670 4.640 -0.000 0.000 0.211 52 D C 2.281 178.638 176.300 0.096 0.000 0.964 52 D CA 0.310 54.352 54.000 0.071 0.000 0.877 52 D CB 0.106 40.936 40.800 0.050 0.000 0.924 52 D HN 0.174 nan 8.370 nan 0.000 0.515 53 R N 0.155 120.765 120.500 0.182 0.000 2.193 53 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 53 R C 0.389 176.810 176.300 0.201 0.000 1.055 53 R CA 0.085 56.326 56.100 0.235 0.000 0.995 53 R CB -0.524 29.985 30.300 0.348 0.000 0.893 53 R HN 0.279 nan 8.270 nan 0.000 0.459 54 L N 3.972 125.236 121.223 0.069 0.000 2.513 54 L HA 0.018 4.357 4.340 -0.000 0.000 0.272 54 L C -0.833 176.008 176.870 -0.047 0.000 1.187 54 L CA -1.049 53.708 54.840 -0.138 0.000 0.895 54 L CB 0.205 42.116 42.059 -0.246 0.000 1.147 54 L HN -0.067 nan 8.230 nan 0.000 0.483 55 P HA -0.252 nan 4.420 nan 0.000 0.221 55 P C 0.201 177.493 177.300 -0.014 0.000 1.153 55 P CA 1.578 64.670 63.100 -0.012 0.000 0.858 55 P CB 0.197 31.888 31.700 -0.015 0.000 0.783 56 A N -0.868 121.934 122.820 -0.030 0.000 2.515 56 A HA 0.535 4.855 4.320 -0.000 0.000 0.296 56 A C -0.528 177.042 177.584 -0.024 0.000 1.094 56 A CA -0.967 51.057 52.037 -0.021 0.000 0.718 56 A CB 1.227 20.215 19.000 -0.020 0.000 1.307 56 A HN 0.027 nan 8.150 nan 0.000 0.408 57 K N 0.641 121.033 120.400 -0.013 0.000 2.339 57 K HA 0.622 4.942 4.320 -0.000 0.000 0.286 57 K C -0.263 176.328 176.600 -0.015 0.000 1.050 57 K CA 0.221 56.502 56.287 -0.010 0.000 0.956 57 K CB 1.071 33.569 32.500 -0.002 0.000 0.990 57 K HN 0.898 nan 8.250 nan 0.000 0.475 58 A N 4.475 127.285 122.820 -0.018 0.000 2.353 58 A HA 0.385 4.705 4.320 -0.000 0.000 0.299 58 A C -2.514 175.064 177.584 -0.010 0.000 1.089 58 A CA -1.840 50.185 52.037 -0.018 0.000 0.736 58 A CB 0.753 19.733 19.000 -0.034 0.000 1.195 58 A HN 0.708 nan 8.150 nan 0.000 0.447 59 P HA -0.006 nan 4.420 nan 0.000 0.258 59 P C -0.453 176.848 177.300 0.003 0.000 1.187 59 P CA 0.062 63.162 63.100 0.001 0.000 0.767 59 P CB 0.510 32.212 31.700 0.003 0.000 0.770 60 L N 5.581 126.807 121.223 0.005 0.000 2.319 60 L HA 0.305 4.645 4.340 -0.000 0.000 0.280 60 L C 0.014 176.890 176.870 0.010 0.000 1.099 60 L CA -0.177 54.668 54.840 0.008 0.000 0.828 60 L CB -0.088 41.977 42.059 0.010 0.000 1.150 60 L HN 0.356 nan 8.230 nan 0.000 0.442 61 L N 3.751 124.981 121.223 0.011 0.000 2.341 61 L HA 0.470 4.810 4.340 -0.000 0.000 0.267 61 L C 0.018 176.896 176.870 0.012 0.000 1.009 61 L CA -0.776 54.074 54.840 0.017 0.000 0.819 61 L CB 2.424 44.496 42.059 0.021 0.000 1.323 61 L HN 0.541 nan 8.230 nan 0.000 0.425 62 E N 2.146 122.358 120.200 0.020 0.000 2.229 62 E HA 0.433 4.783 4.350 -0.000 0.000 0.283 62 E C -1.515 175.028 176.600 -0.094 0.000 1.030 62 E CA -0.567 55.823 56.400 -0.018 0.000 0.836 62 E CB 1.298 31.010 29.700 0.019 0.000 1.068 62 E HN 0.344 nan 8.360 nan 0.000 0.401 63 L N 5.171 126.287 121.223 -0.179 0.000 2.555 63 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 63 L C -1.803 174.938 176.870 -0.215 0.000 0.972 63 L CA -0.505 54.188 54.840 -0.246 0.000 0.876 63 L CB 1.792 43.814 42.059 -0.062 0.000 1.216 63 L HN 0.472 nan 8.230 nan 0.000 0.415 64 D N 3.280 123.406 120.400 -0.456 0.000 2.412 64 D HA 0.234 4.873 4.640 -0.000 0.000 0.224 64 D C 1.234 177.545 176.300 0.017 0.000 1.093 64 D CA -0.121 53.889 54.000 0.016 0.000 0.850 64 D CB 1.600 42.514 40.800 0.190 0.000 1.046 64 D HN 0.390 nan 8.370 nan 0.000 0.507 65 V N 2.262 122.147 119.914 -0.047 0.000 2.568 65 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 65 V C 1.618 177.719 176.094 0.011 0.000 1.072 65 V CA 1.459 63.764 62.300 0.009 0.000 1.084 65 V CB -0.901 30.931 31.823 0.015 0.000 0.676 65 V HN 0.558 nan 8.190 nan 0.000 0.469 66 Q N 0.954 120.705 119.800 -0.083 0.000 2.436 66 Q HA 0.070 4.410 4.340 -0.000 0.000 0.209 66 Q C 0.985 176.981 176.000 -0.006 0.000 0.965 66 Q CA 0.490 56.171 55.803 -0.203 0.000 0.910 66 Q CB -0.094 28.473 28.738 -0.286 0.000 0.980 66 Q HN 0.810 nan 8.270 nan 0.000 0.491 67 N N 0.723 119.496 118.700 0.121 0.000 2.457 67 N HA 0.018 4.758 4.740 -0.000 0.000 0.250 67 N C -0.275 175.316 175.510 0.136 0.000 0.982 67 N CA -0.080 53.060 53.050 0.150 0.000 0.941 67 N CB 1.016 39.654 38.487 0.252 0.000 1.120 67 N HN -0.071 nan 8.380 nan 0.000 0.505 68 E N 2.121 122.376 120.200 0.092 0.000 2.331 68 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 68 E C 0.871 177.499 176.600 0.047 0.000 1.008 68 E CA 1.198 57.648 56.400 0.083 0.000 0.843 68 E CB 0.212 29.956 29.700 0.073 0.000 0.761 68 E HN 0.701 nan 8.360 nan 0.000 0.507 69 E N -0.658 119.540 120.200 -0.004 0.000 2.076 69 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 69 E C 1.765 178.332 176.600 -0.055 0.000 0.979 69 E CA 0.634 56.993 56.400 -0.068 0.000 0.807 69 E CB -0.102 29.502 29.700 -0.160 0.000 0.761 69 E HN 0.405 nan 8.360 nan 0.000 0.454 70 H N 0.545 119.634 119.070 0.032 0.000 2.326 70 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 70 H C 2.255 177.606 175.328 0.037 0.000 1.081 70 H CA 0.889 56.959 56.048 0.036 0.000 1.334 70 H CB -0.087 29.704 29.762 0.048 0.000 1.385 70 H HN 0.063 nan 8.280 nan 0.000 0.504 71 L N 0.843 122.173 121.223 0.177 0.000 1.970 71 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 71 L C 2.828 179.744 176.870 0.076 0.000 1.071 71 L CA 1.854 56.762 54.840 0.114 0.000 0.751 71 L CB -1.357 40.769 42.059 0.111 0.000 0.889 71 L HN 0.210 nan 8.230 nan 0.000 0.432 72 A N -0.552 122.305 122.820 0.061 0.000 1.873 72 A HA -0.292 4.027 4.320 -0.000 0.000 0.218 72 A C 2.462 180.067 177.584 0.036 0.000 1.193 72 A CA 2.820 54.881 52.037 0.040 0.000 0.629 72 A CB -1.173 17.843 19.000 0.027 0.000 0.826 72 A HN 0.589 nan 8.150 nan 0.000 0.447 73 S N -0.120 115.604 115.700 0.040 0.000 2.419 73 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 73 S C 1.818 176.446 174.600 0.046 0.000 1.016 73 S CA 1.078 59.301 58.200 0.039 0.000 0.974 73 S CB -0.798 62.427 63.200 0.041 0.000 0.786 73 S HN 0.466 nan 8.310 nan 0.000 0.492 74 L N 1.574 122.832 121.223 0.058 0.000 1.980 74 L HA -0.325 4.015 4.340 -0.000 0.000 0.232 74 L C 3.023 179.910 176.870 0.029 0.000 1.092 74 L CA 2.243 57.111 54.840 0.048 0.000 0.808 74 L CB -1.256 40.830 42.059 0.045 0.000 0.908 74 L HN 0.488 nan 8.230 nan 0.000 0.442 75 A N -0.384 122.448 122.820 0.020 0.000 1.884 75 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 75 A C 2.239 179.833 177.584 0.016 0.000 1.197 75 A CA 2.380 54.424 52.037 0.012 0.000 0.637 75 A CB -1.662 17.344 19.000 0.010 0.000 0.827 75 A HN 0.663 nan 8.150 nan 0.000 0.450 76 G N -0.539 108.272 108.800 0.019 0.000 2.672 76 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.218 76 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.218 76 G C 1.704 176.615 174.900 0.019 0.000 1.238 76 G CA 1.326 46.437 45.100 0.019 0.000 0.791 76 G HN 0.638 nan 8.290 nan 0.000 0.606 77 R N -0.224 120.291 120.500 0.023 0.000 2.094 77 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 77 R C 2.672 178.983 176.300 0.019 0.000 1.137 77 R CA 1.418 57.532 56.100 0.023 0.000 0.943 77 R CB -1.072 29.247 30.300 0.032 0.000 0.850 77 R HN 0.278 nan 8.270 nan 0.000 0.433 78 V N 1.060 120.985 119.914 0.018 0.000 2.277 78 V HA -0.338 3.781 4.120 -0.000 0.000 0.253 78 V C 2.261 178.362 176.094 0.011 0.000 1.067 78 V CA 2.455 64.763 62.300 0.013 0.000 1.047 78 V CB -0.779 31.051 31.823 0.011 0.000 0.649 78 V HN 0.482 nan 8.190 nan 0.000 0.447 79 T N -0.722 113.840 114.554 0.012 0.000 2.746 79 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 79 T C 1.959 176.665 174.700 0.010 0.000 1.039 79 T CA 1.652 63.758 62.100 0.011 0.000 1.142 79 T CB -0.284 68.591 68.868 0.012 0.000 0.866 79 T HN 0.641 nan 8.240 nan 0.000 0.444 80 E N 1.514 121.721 120.200 0.011 0.000 2.106 80 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 80 E C 2.376 178.982 176.600 0.009 0.000 0.984 80 E CA 1.248 57.654 56.400 0.010 0.000 0.806 80 E CB -0.285 29.421 29.700 0.011 0.000 0.750 80 E HN 0.449 nan 8.360 nan 0.000 0.458 81 A N 1.667 124.493 122.820 0.009 0.000 1.902 81 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 81 A C 2.330 179.917 177.584 0.006 0.000 1.181 81 A CA 1.918 53.960 52.037 0.008 0.000 0.623 81 A CB -0.660 18.345 19.000 0.009 0.000 0.818 81 A HN 0.489 nan 8.150 nan 0.000 0.443 82 I N -4.820 115.754 120.570 0.006 0.000 2.628 82 I HA 0.535 4.704 4.170 -0.000 0.000 0.255 82 I C 1.051 177.172 176.117 0.006 0.000 1.119 82 I CA 0.507 61.810 61.300 0.005 0.000 1.448 82 I CB -0.332 37.672 38.000 0.005 0.000 1.133 82 I HN 0.448 nan 8.210 nan 0.000 0.438 83 G N 0.980 109.783 108.800 0.006 0.000 2.351 83 G HA2 0.382 4.342 3.960 -0.000 0.000 0.353 83 G HA3 0.382 4.342 3.960 -0.000 0.000 0.353 83 G C -1.334 173.570 174.900 0.007 0.000 1.358 83 G CA -0.452 44.652 45.100 0.006 0.000 0.995 83 G HN 0.572 nan 8.290 nan 0.000 0.611 84 A N -0.262 122.562 122.820 0.007 0.000 2.309 84 A HA 0.854 5.173 4.320 -0.000 0.000 0.290 84 A C 1.478 179.066 177.584 0.007 0.000 1.206 84 A CA 1.609 53.651 52.037 0.007 0.000 0.850 84 A CB 0.402 19.405 19.000 0.006 0.000 1.118 84 A HN 2.902 nan 8.150 nan 0.000 0.523 85 G N 2.628 111.432 108.800 0.008 0.000 2.493 85 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 85 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 85 G C 0.232 175.137 174.900 0.008 0.000 1.109 85 G CA -0.070 45.035 45.100 0.008 0.000 0.689 85 G HN 0.778 nan 8.290 nan 0.000 0.516 86 N N 1.855 120.560 118.700 0.008 0.000 2.492 86 N HA 0.491 5.231 4.740 -0.000 0.000 0.260 86 N C 0.089 175.605 175.510 0.009 0.000 1.215 86 N CA 0.647 53.702 53.050 0.008 0.000 0.923 86 N CB 1.178 39.669 38.487 0.006 0.000 1.092 86 N HN 0.598 nan 8.380 nan 0.000 0.448 87 K N 0.512 120.918 120.400 0.010 0.000 2.395 87 K HA 0.519 4.839 4.320 -0.000 0.000 0.245 87 K C -0.339 176.266 176.600 0.008 0.000 1.017 87 K CA -0.723 55.570 56.287 0.011 0.000 0.852 87 K CB 1.744 34.254 32.500 0.017 0.000 1.311 87 K HN 0.242 nan 8.250 nan 0.000 0.452 88 L N 1.806 123.033 121.223 0.005 0.000 2.371 88 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 88 L C 0.251 177.122 176.870 0.001 0.000 1.124 88 L CA 0.084 54.924 54.840 0.001 0.000 0.816 88 L CB 0.817 42.873 42.059 -0.005 0.000 1.129 88 L HN 0.718 nan 8.230 nan 0.000 0.448 89 D N 1.685 122.086 120.400 0.002 0.000 2.392 89 D HA 0.191 4.830 4.640 -0.000 0.000 0.206 89 D C 0.588 176.889 176.300 0.003 0.000 1.046 89 D CA 0.390 54.391 54.000 0.002 0.000 0.865 89 D CB 1.383 42.185 40.800 0.003 0.000 0.969 89 D HN 0.673 nan 8.370 nan 0.000 0.509 90 G N -0.340 108.463 108.800 0.004 0.000 2.623 90 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 90 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 90 G C -1.766 173.141 174.900 0.011 0.000 1.437 90 G CA -0.384 44.722 45.100 0.010 0.000 0.798 90 G HN -0.079 nan 8.290 nan 0.000 0.488 91 V N -0.052 119.877 119.914 0.024 0.000 2.711 91 V HA 0.529 4.648 4.120 -0.000 0.000 0.304 91 V C -0.716 175.430 176.094 0.085 0.000 1.097 91 V CA -0.648 61.674 62.300 0.037 0.000 0.906 91 V CB 1.885 33.711 31.823 0.006 0.000 1.015 91 V HN 0.699 nan 8.190 nan 0.000 0.427 92 V N 4.159 124.130 119.914 0.096 0.000 2.350 92 V HA 0.364 4.483 4.120 -0.000 0.000 0.285 92 V C -0.020 176.174 176.094 0.167 0.000 1.014 92 V CA -0.544 61.831 62.300 0.125 0.000 0.831 92 V CB 1.290 33.158 31.823 0.076 0.000 1.000 92 V HN 0.928 nan 8.190 nan 0.000 0.433 93 H N 4.140 123.293 119.070 0.139 0.000 2.788 93 H HA 0.252 4.808 4.556 -0.000 0.000 0.254 93 H C 0.282 175.660 175.328 0.084 0.000 1.541 93 H CA 0.003 56.137 56.048 0.144 0.000 1.295 93 H CB 0.927 30.884 29.762 0.325 0.000 1.592 93 H HN 0.594 nan 8.280 nan 0.000 0.545 94 S N 6.310 121.961 115.700 -0.082 0.000 3.548 94 S HA 0.309 4.779 4.470 -0.000 0.000 0.195 94 S C -0.071 174.415 174.600 -0.189 0.000 1.432 94 S CA -0.622 57.531 58.200 -0.078 0.000 1.087 94 S CB -0.976 62.222 63.200 -0.004 0.000 1.337 94 S HN 0.540 nan 8.310 nan 0.000 0.505 95 I N 1.676 122.006 120.570 -0.400 0.000 2.465 95 I HA 0.661 4.831 4.170 -0.000 0.000 0.291 95 I C 0.336 176.363 176.117 -0.150 0.000 1.014 95 I CA -0.661 60.428 61.300 -0.352 0.000 1.093 95 I CB 2.246 39.895 38.000 -0.585 0.000 1.267 95 I HN 0.454 nan 8.210 nan 0.000 0.431 96 G N 5.590 114.361 108.800 -0.050 0.000 2.684 96 G HA2 0.592 4.552 3.960 -0.000 0.000 0.289 96 G HA3 0.592 4.552 3.960 -0.000 0.000 0.289 96 G C -1.978 172.973 174.900 0.085 0.000 1.416 96 G CA -0.312 44.805 45.100 0.028 0.000 1.235 96 G HN 0.328 nan 8.290 nan 0.000 0.576 97 F N 2.545 122.447 119.950 -0.079 0.000 2.599 97 F HA 0.926 5.453 4.527 -0.000 0.000 0.311 97 F C -0.972 174.783 175.800 -0.075 0.000 1.076 97 F CA -1.602 56.346 58.000 -0.085 0.000 0.937 97 F CB 2.751 41.684 39.000 -0.111 0.000 1.282 97 F HN 0.580 nan 8.300 nan 0.000 0.460 98 M N 6.321 125.074 119.600 -1.411 0.000 2.362 98 M HA 0.386 4.866 4.480 -0.000 0.000 0.242 98 M C -3.066 172.597 176.300 -1.063 0.000 0.995 98 M CA -1.262 53.413 55.300 -1.041 0.000 0.904 98 M CB 1.258 33.573 32.600 -0.476 0.000 2.202 98 M HN 0.242 nan 8.290 nan 0.000 0.464 99 P HA 0.191 nan 4.420 nan 0.000 0.268 99 P C 0.107 177.279 177.300 -0.214 0.000 1.205 99 P CA -0.131 62.745 63.100 -0.373 0.000 0.771 99 P CB 0.619 32.239 31.700 -0.133 0.000 0.858 100 Q N 0.758 120.491 119.800 -0.112 0.000 2.404 100 Q HA -0.233 4.107 4.340 -0.000 0.000 0.214 100 Q C 1.782 177.763 176.000 -0.032 0.000 0.992 100 Q CA 1.900 57.667 55.803 -0.059 0.000 0.899 100 Q CB -0.839 27.888 28.738 -0.020 0.000 0.921 100 Q HN 0.571 nan 8.270 nan 0.000 0.453 101 T N -0.680 113.848 114.554 -0.044 0.000 2.788 101 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 101 T C 1.453 176.161 174.700 0.013 0.000 1.044 101 T CA 1.533 63.619 62.100 -0.023 0.000 1.139 101 T CB -0.107 68.730 68.868 -0.052 0.000 0.867 101 T HN 0.464 nan 8.240 nan 0.000 0.454 102 G N 0.105 108.905 108.800 0.001 0.000 3.324 102 G HA2 0.461 4.421 3.960 -0.000 0.000 0.251 102 G HA3 0.461 4.421 3.960 -0.000 0.000 0.251 102 G C 0.046 175.048 174.900 0.170 0.000 1.072 102 G CA -0.383 44.821 45.100 0.173 0.000 0.787 102 G HN 0.533 nan 8.290 nan 0.000 0.537 103 M N 0.386 120.011 119.600 0.042 0.000 2.326 103 M HA 0.559 5.039 4.480 -0.000 0.000 0.292 103 M C 0.342 176.652 176.300 0.017 0.000 1.081 103 M CA 0.611 55.913 55.300 0.005 0.000 0.919 103 M CB 1.667 34.205 32.600 -0.103 0.000 1.634 103 M HN 0.473 nan 8.290 nan 0.000 0.451 104 G N 3.509 112.333 108.800 0.041 0.000 2.601 104 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 104 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 104 G C 0.095 175.022 174.900 0.045 0.000 1.171 104 G CA -0.028 45.094 45.100 0.038 0.000 1.009 104 G HN 0.766 nan 8.290 nan 0.000 0.589 105 I N 2.212 122.804 120.570 0.037 0.000 2.761 105 I HA 0.116 4.286 4.170 -0.000 0.000 0.261 105 I C 0.984 177.129 176.117 0.048 0.000 1.198 105 I CA 1.058 62.381 61.300 0.037 0.000 1.482 105 I CB -0.942 37.075 38.000 0.028 0.000 1.100 105 I HN 0.481 nan 8.210 nan 0.000 0.445 106 N N 1.924 120.656 118.700 0.054 0.000 2.518 106 N HA 0.152 4.892 4.740 -0.000 0.000 0.266 106 N C -2.443 173.126 175.510 0.099 0.000 1.196 106 N CA -1.040 52.050 53.050 0.066 0.000 0.947 106 N CB 0.720 39.241 38.487 0.057 0.000 1.098 106 N HN -0.031 nan 8.380 nan 0.000 0.450 107 P HA 0.004 nan 4.420 nan 0.000 0.269 107 P C 0.147 177.581 177.300 0.224 0.000 1.217 107 P CA -0.082 63.102 63.100 0.140 0.000 0.783 107 P CB 0.335 32.114 31.700 0.132 0.000 0.898 108 F N 1.078 121.050 119.950 0.036 0.000 2.113 108 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 108 F C 1.860 177.913 175.800 0.421 0.000 1.103 108 F CA 1.513 59.553 58.000 0.068 0.000 1.248 108 F CB -0.494 38.333 39.000 -0.288 0.000 0.999 108 F HN 0.163 nan 8.300 nan 0.000 0.475 109 F N 0.925 121.032 119.950 0.261 0.000 2.293 109 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 109 F C 2.321 178.190 175.800 0.115 0.000 1.086 109 F CA 1.040 59.150 58.000 0.183 0.000 1.375 109 F CB -1.075 38.025 39.000 0.166 0.000 1.045 109 F HN 0.078 nan 8.300 nan 0.000 0.516 110 D N 0.121 120.697 120.400 0.293 0.000 2.162 110 D HA 0.010 4.649 4.640 -0.000 0.000 0.203 110 D C 1.247 177.582 176.300 0.057 0.000 0.967 110 D CA 0.687 54.777 54.000 0.149 0.000 0.840 110 D CB -0.433 40.440 40.800 0.122 0.000 0.972 110 D HN 0.080 nan 8.370 nan 0.000 0.482 111 A N 3.508 126.357 122.820 0.048 0.000 2.550 111 A HA 0.108 4.428 4.320 -0.000 0.000 0.263 111 A C -1.990 175.421 177.584 -0.289 0.000 1.065 111 A CA -0.572 51.379 52.037 -0.143 0.000 0.786 111 A CB -0.294 18.558 19.000 -0.247 0.000 0.985 111 A HN 0.037 nan 8.150 nan 0.000 0.518 112 P HA 0.041 nan 4.420 nan 0.000 0.277 112 P C 0.264 177.422 177.300 -0.236 0.000 1.240 112 P CA -0.209 62.790 63.100 -0.169 0.000 0.798 112 P CB 0.575 32.220 31.700 -0.092 0.000 0.979 113 Y N 2.695 122.825 120.300 -0.284 0.000 2.256 113 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 113 Y C 2.539 178.324 175.900 -0.191 0.000 1.155 113 Y CA 2.219 60.151 58.100 -0.279 0.000 1.203 113 Y CB -0.974 37.362 38.460 -0.206 0.000 0.980 113 Y HN 0.484 nan 8.280 nan 0.000 0.530 114 A N -0.303 122.431 122.820 -0.144 0.000 1.978 114 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 114 A C 1.706 179.171 177.584 -0.197 0.000 1.170 114 A CA 2.278 54.231 52.037 -0.139 0.000 0.636 114 A CB -0.709 18.256 19.000 -0.058 0.000 0.810 114 A HN 0.582 nan 8.150 nan 0.000 0.448 115 D N -1.008 119.254 120.400 -0.230 0.000 2.197 115 D HA 0.035 4.675 4.640 -0.000 0.000 0.212 115 D C 1.916 178.032 176.300 -0.307 0.000 0.963 115 D CA 0.932 54.811 54.000 -0.202 0.000 0.864 115 D CB -0.187 40.506 40.800 -0.179 0.000 1.009 115 D HN 0.136 nan 8.370 nan 0.000 0.479 116 V N 0.738 120.364 119.914 -0.480 0.000 2.250 116 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 116 V C 2.408 178.211 176.094 -0.485 0.000 1.060 116 V CA 2.078 64.048 62.300 -0.549 0.000 1.030 116 V CB -0.791 30.530 31.823 -0.837 0.000 0.643 116 V HN 0.221 nan 8.190 nan 0.000 0.445 117 S N -1.286 113.948 115.700 -0.777 0.000 2.399 117 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 117 S C 2.056 176.534 174.600 -0.202 0.000 1.022 117 S CA 1.502 59.329 58.200 -0.621 0.000 0.983 117 S CB -0.265 62.429 63.200 -0.843 0.000 0.803 117 S HN 0.570 nan 8.310 nan 0.000 0.480 118 K N -0.148 120.173 120.400 -0.132 0.000 2.211 118 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 118 K C 2.112 178.809 176.600 0.162 0.000 1.050 118 K CA 0.991 57.313 56.287 0.058 0.000 0.945 118 K CB -0.436 32.147 32.500 0.139 0.000 0.732 118 K HN 0.480 nan 8.250 nan 0.000 0.451 119 G N 1.063 109.882 108.800 0.032 0.000 2.408 119 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.213 119 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.213 119 G C 1.430 176.373 174.900 0.071 0.000 1.177 119 G CA 0.074 45.189 45.100 0.024 0.000 0.802 119 G HN 0.117 nan 8.290 nan 0.000 0.533 120 I N -0.048 120.540 120.570 0.031 0.000 2.700 120 I HA -0.130 4.040 4.170 -0.000 0.000 0.261 120 I C 2.284 178.500 176.117 0.165 0.000 1.219 120 I CA 0.971 62.321 61.300 0.082 0.000 1.463 120 I CB -0.208 37.819 38.000 0.045 0.000 1.092 120 I HN 0.328 nan 8.210 nan 0.000 0.452 121 H N 0.665 119.753 119.070 0.029 0.000 2.384 121 H HA 0.042 4.598 4.556 -0.000 0.000 0.300 121 H C 2.374 177.777 175.328 0.126 0.000 1.057 121 H CA 0.943 57.007 56.048 0.026 0.000 1.370 121 H CB 0.419 30.138 29.762 -0.072 0.000 1.417 121 H HN 0.178 nan 8.280 nan 0.000 0.527 122 I N -0.238 120.459 120.570 0.212 0.000 2.584 122 I HA -0.139 4.031 4.170 -0.000 0.000 0.255 122 I C 2.044 178.282 176.117 0.203 0.000 1.145 122 I CA 0.528 61.903 61.300 0.125 0.000 1.462 122 I CB 0.114 38.136 38.000 0.037 0.000 1.102 122 I HN 0.204 nan 8.210 nan 0.000 0.433 123 S N 0.623 116.447 115.700 0.207 0.000 2.355 123 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 123 S C 2.093 176.835 174.600 0.238 0.000 1.037 123 S CA 0.867 59.189 58.200 0.203 0.000 0.955 123 S CB -0.161 63.108 63.200 0.115 0.000 0.877 123 S HN 0.427 nan 8.310 nan 0.000 0.488 124 A N 0.775 123.716 122.820 0.201 0.000 1.843 124 A HA 0.086 4.406 4.320 -0.000 0.000 0.213 124 A C 1.952 179.663 177.584 0.211 0.000 1.239 124 A CA 1.145 53.288 52.037 0.177 0.000 0.606 124 A CB -1.343 17.750 19.000 0.156 0.000 0.903 124 A HN 0.469 nan 8.150 nan 0.000 0.455 125 Y N 2.234 122.602 120.300 0.114 0.000 2.081 125 Y HA -0.295 4.254 4.550 -0.000 0.000 0.280 125 Y C 2.941 178.911 175.900 0.117 0.000 1.163 125 Y CA 2.459 60.616 58.100 0.096 0.000 1.135 125 Y CB -0.511 37.987 38.460 0.063 0.000 0.970 125 Y HN 0.439 nan 8.280 nan 0.000 0.498 126 S N -0.724 115.246 115.700 0.449 0.000 2.413 126 S HA -0.371 4.099 4.470 -0.000 0.000 0.237 126 S C 1.941 176.568 174.600 0.046 0.000 1.044 126 S CA 1.566 59.965 58.200 0.332 0.000 1.024 126 S CB -1.516 61.928 63.200 0.407 0.000 0.829 126 S HN 0.658 nan 8.310 nan 0.000 0.475 127 Y N 2.845 122.933 120.300 -0.354 0.000 2.128 127 Y HA -0.050 4.500 4.550 -0.000 0.000 0.284 127 Y C 2.702 178.410 175.900 -0.321 0.000 1.154 127 Y CA 0.822 58.534 58.100 -0.646 0.000 1.149 127 Y CB -1.232 36.907 38.460 -0.536 0.000 0.976 127 Y HN 0.356 nan 8.280 nan 0.000 0.505 128 A N -0.239 122.385 122.820 -0.327 0.000 1.841 128 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 128 A C 2.456 179.822 177.584 -0.363 0.000 1.199 128 A CA 2.785 54.581 52.037 -0.402 0.000 0.621 128 A CB -1.462 17.247 19.000 -0.486 0.000 0.835 128 A HN 0.559 nan 8.150 nan 0.000 0.445 129 S N -0.628 114.859 115.700 -0.356 0.000 2.420 129 S HA -0.226 4.244 4.470 -0.000 0.000 0.237 129 S C 1.925 176.475 174.600 -0.083 0.000 1.023 129 S CA 1.834 59.947 58.200 -0.146 0.000 0.991 129 S CB -0.487 62.761 63.200 0.081 0.000 0.792 129 S HN 0.559 nan 8.310 nan 0.000 0.488 130 M N 1.225 120.760 119.600 -0.108 0.000 2.287 130 M HA 0.188 4.668 4.480 -0.000 0.000 0.266 130 M C 2.277 178.478 176.300 -0.165 0.000 1.079 130 M CA 1.134 56.388 55.300 -0.077 0.000 1.146 130 M CB -0.292 32.306 32.600 -0.003 0.000 1.374 130 M HN 0.426 nan 8.290 nan 0.000 0.435 131 A N 0.380 123.024 122.820 -0.293 0.000 1.969 131 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 131 A C 2.055 179.487 177.584 -0.254 0.000 1.169 131 A CA 1.819 53.658 52.037 -0.330 0.000 0.635 131 A CB -0.589 18.140 19.000 -0.451 0.000 0.810 131 A HN 0.550 nan 8.150 nan 0.000 0.445 132 K N -0.153 120.122 120.400 -0.208 0.000 1.985 132 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 132 K C 2.158 178.693 176.600 -0.109 0.000 1.047 132 K CA 1.338 57.536 56.287 -0.148 0.000 0.932 132 K CB -0.371 32.062 32.500 -0.111 0.000 0.716 132 K HN 0.318 nan 8.250 nan 0.000 0.439 133 A N 0.713 123.488 122.820 -0.076 0.000 1.933 133 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 133 A C 2.027 179.580 177.584 -0.053 0.000 1.175 133 A CA 1.346 53.359 52.037 -0.039 0.000 0.628 133 A CB -0.378 18.619 19.000 -0.005 0.000 0.814 133 A HN 0.349 nan 8.150 nan 0.000 0.444 134 L N -1.604 119.567 121.223 -0.086 0.000 2.357 134 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 134 L C 2.215 179.006 176.870 -0.131 0.000 1.075 134 L CA -0.036 54.753 54.840 -0.085 0.000 0.830 134 L CB -0.353 41.664 42.059 -0.071 0.000 0.996 134 L HN 0.296 nan 8.230 nan 0.000 0.467 135 L N 1.457 122.540 121.223 -0.232 0.000 2.010 135 L HA -0.194 4.146 4.340 -0.000 0.000 0.219 135 L C -0.372 176.303 176.870 -0.326 0.000 1.077 135 L CA 2.517 57.107 54.840 -0.416 0.000 0.773 135 L CB -1.655 39.977 42.059 -0.712 0.000 0.892 135 L HN 0.075 nan 8.230 nan 0.000 0.436 136 P HA -0.189 nan 4.420 nan 0.000 0.216 136 P C 1.473 178.822 177.300 0.082 0.000 1.154 136 P CA 2.072 65.228 63.100 0.092 0.000 0.865 136 P CB -0.269 31.477 31.700 0.078 0.000 0.789 137 I N -6.120 114.460 120.570 0.017 0.000 3.812 137 I HA 0.220 4.390 4.170 -0.000 0.000 0.319 137 I C 0.327 176.453 176.117 0.015 0.000 1.353 137 I CA 0.088 61.401 61.300 0.023 0.000 1.170 137 I CB -0.741 37.266 38.000 0.010 0.000 1.057 137 I HN -0.169 nan 8.210 nan 0.000 0.411 138 M N 1.536 121.145 119.600 0.015 0.000 2.300 138 M HA 0.341 4.821 4.480 -0.000 0.000 0.348 138 M C -0.435 175.894 176.300 0.048 0.000 1.151 138 M CA -0.231 55.075 55.300 0.009 0.000 1.046 138 M CB 1.466 34.044 32.600 -0.037 0.000 1.647 138 M HN 0.149 nan 8.290 nan 0.000 0.451 139 N N 3.602 122.320 118.700 0.030 0.000 2.482 139 N HA 0.273 5.013 4.740 -0.000 0.000 0.260 139 N C -2.417 173.115 175.510 0.036 0.000 1.236 139 N CA -0.698 52.371 53.050 0.032 0.000 0.938 139 N CB 0.478 38.973 38.487 0.014 0.000 1.128 139 N HN 0.354 nan 8.380 nan 0.000 0.448 140 P HA 0.096 nan 4.420 nan 0.000 0.271 140 P C 0.417 177.723 177.300 0.009 0.000 1.216 140 P CA 0.190 63.310 63.100 0.033 0.000 0.776 140 P CB 0.922 32.636 31.700 0.023 0.000 0.881 141 G N 1.387 110.190 108.800 0.005 0.000 2.176 141 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.232 141 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.232 141 G C 0.496 175.388 174.900 -0.013 0.000 0.986 141 G CA -0.172 44.918 45.100 -0.015 0.000 0.643 141 G HN 0.885 nan 8.290 nan 0.000 0.522 142 G N -0.388 108.412 108.800 -0.001 0.000 2.599 142 G HA2 0.571 4.531 3.960 -0.000 0.000 0.264 142 G HA3 0.571 4.531 3.960 -0.000 0.000 0.264 142 G C -0.038 174.862 174.900 -0.000 0.000 1.200 142 G CA 0.844 45.943 45.100 -0.002 0.000 0.896 142 G HN 1.178 nan 8.290 nan 0.000 0.536 143 S N -0.960 114.743 115.700 0.005 0.000 2.547 143 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 143 S C -0.767 173.849 174.600 0.026 0.000 1.118 143 S CA -0.697 57.513 58.200 0.017 0.000 0.947 143 S CB 0.891 64.108 63.200 0.027 0.000 1.053 143 S HN 0.430 nan 8.310 nan 0.000 0.482 144 I N 3.865 124.459 120.570 0.040 0.000 2.418 144 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 144 I C -0.751 175.469 176.117 0.172 0.000 1.008 144 I CA -0.863 60.479 61.300 0.071 0.000 1.104 144 I CB 1.879 39.867 38.000 -0.019 0.000 1.264 144 I HN 0.368 nan 8.210 nan 0.000 0.438 145 V N 6.023 126.053 119.914 0.194 0.000 2.525 145 V HA 0.866 4.985 4.120 -0.000 0.000 0.299 145 V C -0.198 176.002 176.094 0.176 0.000 1.034 145 V CA 0.010 62.411 62.300 0.169 0.000 0.863 145 V CB 1.643 33.520 31.823 0.090 0.000 0.999 145 V HN 0.794 nan 8.190 nan 0.000 0.423 146 G N 6.469 115.287 108.800 0.030 0.000 2.432 146 G HA2 0.610 4.570 3.960 -0.000 0.000 0.331 146 G HA3 0.610 4.570 3.960 -0.000 0.000 0.331 146 G C -0.512 174.347 174.900 -0.068 0.000 1.170 146 G CA -1.012 44.058 45.100 -0.049 0.000 0.943 146 G HN 0.607 nan 8.290 nan 0.000 0.483 147 M N 1.048 120.656 119.600 0.013 0.000 2.241 147 M HA 0.399 4.879 4.480 -0.000 0.000 0.335 147 M C -0.516 175.793 176.300 0.015 0.000 1.122 147 M CA -0.369 54.946 55.300 0.025 0.000 1.164 147 M CB 1.268 33.908 32.600 0.067 0.000 1.459 147 M HN 0.559 nan 8.290 nan 0.000 0.461 148 D N 0.299 120.720 120.400 0.036 0.000 2.579 148 D HA 0.550 5.189 4.640 -0.000 0.000 0.257 148 D C -1.992 174.407 176.300 0.164 0.000 1.176 148 D CA -0.383 53.654 54.000 0.063 0.000 0.914 148 D CB 1.783 42.551 40.800 -0.054 0.000 1.431 148 D HN 0.418 nan 8.370 nan 0.000 0.454 149 F N 1.629 121.606 119.950 0.045 0.000 3.050 149 F HA 0.213 4.740 4.527 -0.000 0.000 0.382 149 F C -0.661 175.173 175.800 0.055 0.000 1.246 149 F CA -0.743 57.267 58.000 0.017 0.000 1.217 149 F CB 0.515 39.520 39.000 0.008 0.000 1.795 149 F HN 0.291 nan 8.300 nan 0.000 0.622 150 D N 5.147 125.469 120.400 -0.129 0.000 8.176 150 D HA -0.171 4.469 4.640 -0.000 0.000 0.129 150 D C -1.967 174.365 176.300 0.054 0.000 1.240 150 D CA 0.417 54.403 54.000 -0.025 0.000 0.870 150 D CB 0.781 41.539 40.800 -0.070 0.000 1.709 150 D HN 0.253 nan 8.370 nan 0.000 0.979 151 P HA 0.060 nan 4.420 nan 0.000 0.261 151 P C 0.832 178.186 177.300 0.090 0.000 1.268 151 P CA -0.130 63.063 63.100 0.155 0.000 0.833 151 P CB 0.533 32.334 31.700 0.168 0.000 1.231 152 S N 0.489 116.227 115.700 0.063 0.000 2.374 152 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 152 S C 0.999 175.609 174.600 0.016 0.000 1.037 152 S CA 1.181 59.403 58.200 0.037 0.000 1.024 152 S CB -0.630 62.583 63.200 0.022 0.000 0.861 152 S HN 0.313 nan 8.310 nan 0.000 0.456 153 R N 0.845 121.350 120.500 0.009 0.000 2.637 153 R HA 0.720 5.060 4.340 -0.000 0.000 0.291 153 R C -0.934 175.365 176.300 -0.001 0.000 0.963 153 R CA -0.626 55.468 56.100 -0.009 0.000 0.901 153 R CB 1.375 31.659 30.300 -0.027 0.000 1.160 153 R HN 0.149 nan 8.270 nan 0.000 0.457 154 A N 5.259 128.058 122.820 -0.035 0.000 2.454 154 A HA 0.346 4.666 4.320 -0.000 0.000 0.260 154 A C 0.399 177.957 177.584 -0.045 0.000 1.106 154 A CA -0.278 51.720 52.037 -0.066 0.000 0.780 154 A CB 0.077 18.986 19.000 -0.150 0.000 1.044 154 A HN 0.827 nan 8.150 nan 0.000 0.498 155 M N 3.032 122.628 119.600 -0.006 0.000 2.602 155 M HA 0.686 5.165 4.480 -0.000 0.000 0.312 155 M C -2.812 173.489 176.300 0.002 0.000 1.181 155 M CA -2.146 53.166 55.300 0.020 0.000 0.910 155 M CB 1.992 34.645 32.600 0.088 0.000 1.723 155 M HN 0.370 nan 8.290 nan 0.000 0.459 156 P HA 0.279 nan 4.420 nan 0.000 0.271 156 P C 0.269 177.592 177.300 0.037 0.000 1.216 156 P CA 0.767 63.861 63.100 -0.010 0.000 0.776 156 P CB 1.409 33.104 31.700 -0.007 0.000 0.881 157 A N 2.356 125.199 122.820 0.038 0.000 2.125 157 A HA -0.348 3.972 4.320 -0.000 0.000 0.226 157 A C 1.612 179.271 177.584 0.125 0.000 0.600 157 A CA 1.311 53.392 52.037 0.074 0.000 1.189 157 A CB -3.006 16.034 19.000 0.066 0.000 1.399 157 A HN 0.507 nan 8.150 nan 0.000 0.704 158 Y N 1.795 122.079 120.300 -0.026 0.000 2.315 158 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 158 Y C 1.667 177.579 175.900 0.021 0.000 1.154 158 Y CA 1.877 59.959 58.100 -0.031 0.000 1.229 158 Y CB -0.319 38.126 38.460 -0.026 0.000 0.980 158 Y HN 0.714 nan 8.280 nan 0.000 0.540 159 N N -1.279 117.474 118.700 0.088 0.000 1.109 159 N HA -0.388 4.352 4.740 -0.000 0.000 0.142 159 N C 1.020 176.614 175.510 0.139 0.000 0.434 159 N CA 2.342 55.439 53.050 0.078 0.000 0.976 159 N CB -1.693 36.966 38.487 0.286 0.000 1.494 159 N HN 0.495 nan 8.380 nan 0.000 0.474 160 W N 0.088 121.557 121.300 0.282 0.000 2.465 160 W HA 0.067 4.727 4.660 -0.000 0.000 0.268 160 W C 2.509 178.995 176.519 -0.055 0.000 1.242 160 W CA 0.686 58.094 57.345 0.106 0.000 1.248 160 W CB -0.305 29.110 29.460 -0.074 0.000 1.118 160 W HN 0.380 nan 8.180 nan 0.000 0.587 161 M N 0.212 119.780 119.600 -0.053 0.000 2.394 161 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 161 M C 1.716 177.810 176.300 -0.343 0.000 1.073 161 M CA 1.811 56.910 55.300 -0.335 0.000 1.111 161 M CB -0.861 31.300 32.600 -0.730 0.000 1.401 161 M HN -0.202 nan 8.290 nan 0.000 0.448 162 T N -0.474 113.980 114.554 -0.167 0.000 2.732 162 T HA -0.068 4.282 4.350 -0.000 0.000 0.261 162 T C 1.845 176.627 174.700 0.137 0.000 1.040 162 T CA 1.694 63.891 62.100 0.161 0.000 1.145 162 T CB -0.682 68.325 68.868 0.231 0.000 0.866 162 T HN 0.232 nan 8.240 nan 0.000 0.427 163 V N 2.092 122.084 119.914 0.130 0.000 2.324 163 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 163 V C 2.934 179.133 176.094 0.176 0.000 1.060 163 V CA 1.765 64.172 62.300 0.177 0.000 1.042 163 V CB -1.290 30.704 31.823 0.284 0.000 0.650 163 V HN 0.563 nan 8.190 nan 0.000 0.450 164 A N -0.695 122.213 122.820 0.148 0.000 2.014 164 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 164 A C 2.209 179.856 177.584 0.106 0.000 1.163 164 A CA 1.755 53.863 52.037 0.119 0.000 0.652 164 A CB -0.358 18.685 19.000 0.072 0.000 0.808 164 A HN 0.423 nan 8.150 nan 0.000 0.449 165 K N -0.338 120.126 120.400 0.106 0.000 2.116 165 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 165 K C 2.290 178.961 176.600 0.119 0.000 1.052 165 K CA 1.234 57.597 56.287 0.126 0.000 0.952 165 K CB -0.398 32.229 32.500 0.211 0.000 0.729 165 K HN 0.339 nan 8.250 nan 0.000 0.446 166 S N -0.227 115.551 115.700 0.131 0.000 2.368 166 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 166 S C 1.906 176.571 174.600 0.109 0.000 1.030 166 S CA 1.297 59.567 58.200 0.117 0.000 0.999 166 S CB -0.316 62.954 63.200 0.118 0.000 0.844 166 S HN 0.389 nan 8.310 nan 0.000 0.459 167 A N 1.549 124.440 122.820 0.117 0.000 1.969 167 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 167 A C 2.173 179.818 177.584 0.101 0.000 1.169 167 A CA 1.194 53.299 52.037 0.114 0.000 0.635 167 A CB -0.718 18.357 19.000 0.125 0.000 0.810 167 A HN 0.574 nan 8.150 nan 0.000 0.445 168 L N -0.143 121.132 121.223 0.087 0.000 2.017 168 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 168 L C 2.410 179.298 176.870 0.029 0.000 1.073 168 L CA 2.391 57.261 54.840 0.049 0.000 0.745 168 L CB -0.693 41.377 42.059 0.019 0.000 0.894 168 L HN 0.549 nan 8.230 nan 0.000 0.432 169 E N -0.615 119.606 120.200 0.035 0.000 2.058 169 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 169 E C 2.201 178.855 176.600 0.089 0.000 0.997 169 E CA 1.592 58.010 56.400 0.030 0.000 0.801 169 E CB -0.209 29.512 29.700 0.036 0.000 0.746 169 E HN 0.420 nan 8.360 nan 0.000 0.450 170 S N 0.315 116.091 115.700 0.128 0.000 2.370 170 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 170 S C 2.152 176.939 174.600 0.313 0.000 1.033 170 S CA 1.107 59.435 58.200 0.213 0.000 1.011 170 S CB -0.165 63.157 63.200 0.203 0.000 0.852 170 S HN 0.096 nan 8.310 nan 0.000 0.457 171 V N 2.757 122.795 119.914 0.206 0.000 2.343 171 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 171 V C 2.537 178.799 176.094 0.281 0.000 1.051 171 V CA 2.070 64.494 62.300 0.207 0.000 1.036 171 V CB -1.229 30.672 31.823 0.129 0.000 0.654 171 V HN 0.581 nan 8.190 nan 0.000 0.451 172 N N 0.832 119.673 118.700 0.234 0.000 2.060 172 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 172 N C 1.946 177.567 175.510 0.184 0.000 1.028 172 N CA 2.024 55.221 53.050 0.244 0.000 0.861 172 N CB -0.295 38.245 38.487 0.087 0.000 1.029 172 N HN 0.457 nan 8.380 nan 0.000 0.428 173 R N -1.395 119.193 120.500 0.146 0.000 2.096 173 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 173 R C 2.063 178.339 176.300 -0.040 0.000 1.127 173 R CA 1.506 57.618 56.100 0.021 0.000 0.968 173 R CB -0.411 29.851 30.300 -0.063 0.000 0.861 173 R HN 0.297 nan 8.270 nan 0.000 0.440 174 F N -0.319 119.648 119.950 0.029 0.000 2.234 174 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 174 F C 2.285 178.081 175.800 -0.007 0.000 1.089 174 F CA 0.704 58.711 58.000 0.012 0.000 1.343 174 F CB -0.347 38.657 39.000 0.007 0.000 1.040 174 F HN -0.239 nan 8.300 nan 0.000 0.498 175 V N -0.063 119.955 119.914 0.173 0.000 2.515 175 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 175 V C 2.552 178.657 176.094 0.018 0.000 1.058 175 V CA 1.465 63.784 62.300 0.031 0.000 1.064 175 V CB -1.381 30.402 31.823 -0.066 0.000 0.675 175 V HN 0.341 nan 8.190 nan 0.000 0.461 176 A N 1.837 124.684 122.820 0.045 0.000 1.883 176 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 176 A C 2.405 179.995 177.584 0.010 0.000 1.186 176 A CA 2.172 54.223 52.037 0.022 0.000 0.624 176 A CB -0.530 18.479 19.000 0.014 0.000 0.822 176 A HN 0.642 nan 8.150 nan 0.000 0.444 177 R N -1.031 119.469 120.500 0.000 0.000 2.148 177 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 177 R C 1.211 177.537 176.300 0.042 0.000 1.088 177 R CA 1.342 57.444 56.100 0.005 0.000 0.985 177 R CB -0.426 29.859 30.300 -0.026 0.000 0.880 177 R HN 0.422 nan 8.270 nan 0.000 0.451 178 E N 1.446 121.676 120.200 0.051 0.000 2.107 178 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 178 E C 1.950 178.606 176.600 0.094 0.000 0.982 178 E CA 1.343 57.786 56.400 0.073 0.000 0.809 178 E CB -0.041 29.680 29.700 0.036 0.000 0.756 178 E HN 0.488 nan 8.360 nan 0.000 0.459 179 A N 0.900 123.735 122.820 0.025 0.000 2.016 179 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 179 A C 2.387 180.035 177.584 0.107 0.000 1.162 179 A CA 1.302 53.342 52.037 0.006 0.000 0.662 179 A CB -0.736 18.235 19.000 -0.050 0.000 0.812 179 A HN 0.298 nan 8.150 nan 0.000 0.450 180 G N 0.633 109.482 108.800 0.083 0.000 2.469 180 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 180 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 180 G C 1.553 176.509 174.900 0.093 0.000 1.150 180 G CA 1.183 46.325 45.100 0.069 0.000 0.763 180 G HN 0.612 nan 8.290 nan 0.000 0.561 181 K N -0.698 119.780 120.400 0.131 0.000 2.360 181 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 181 K C 1.485 178.080 176.600 -0.007 0.000 1.046 181 K CA 0.944 57.261 56.287 0.051 0.000 0.945 181 K CB -0.134 32.376 32.500 0.017 0.000 0.750 181 K HN 0.520 nan 8.250 nan 0.000 0.464 182 Y N -0.925 119.365 120.300 -0.017 0.000 2.467 182 Y HA 0.236 4.786 4.550 -0.000 0.000 0.250 182 Y C 1.498 177.387 175.900 -0.018 0.000 1.155 182 Y CA -0.044 58.045 58.100 -0.017 0.000 1.249 182 Y CB 0.944 39.392 38.460 -0.020 0.000 1.146 182 Y HN 0.177 nan 8.280 nan 0.000 0.524 183 G N -0.018 108.859 108.800 0.128 0.000 2.176 183 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 183 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 183 G C 0.109 175.038 174.900 0.048 0.000 0.979 183 G CA 0.186 45.323 45.100 0.062 0.000 0.641 183 G HN 0.117 nan 8.290 nan 0.000 0.530 184 V N 1.148 121.098 119.914 0.060 0.000 3.003 184 V HA 0.560 4.680 4.120 -0.000 0.000 0.305 184 V C 1.010 177.113 176.094 0.014 0.000 1.078 184 V CA -0.163 62.148 62.300 0.019 0.000 1.083 184 V CB 1.283 33.095 31.823 -0.020 0.000 1.039 184 V HN 0.430 nan 8.190 nan 0.000 0.481 185 R N 1.404 121.910 120.500 0.009 0.000 2.664 185 R HA 0.655 4.995 4.340 -0.000 0.000 0.286 185 R C -0.768 175.548 176.300 0.027 0.000 0.967 185 R CA -0.456 55.654 56.100 0.017 0.000 0.933 185 R CB 1.854 32.165 30.300 0.018 0.000 1.146 185 R HN 0.642 nan 8.270 nan 0.000 0.468 186 S N 1.472 117.198 115.700 0.043 0.000 2.519 186 S HA 0.498 4.968 4.470 -0.000 0.000 0.309 186 S C -1.104 173.552 174.600 0.093 0.000 1.100 186 S CA -0.689 57.566 58.200 0.091 0.000 1.059 186 S CB 0.568 63.825 63.200 0.095 0.000 1.008 186 S HN 0.551 nan 8.310 nan 0.000 0.478 187 N N 2.557 121.321 118.700 0.108 0.000 2.396 187 N HA 0.554 5.294 4.740 -0.000 0.000 0.275 187 N C -2.043 173.467 175.510 0.001 0.000 1.218 187 N CA -0.548 52.526 53.050 0.041 0.000 0.812 187 N CB 1.590 40.093 38.487 0.026 0.000 1.592 187 N HN 0.412 nan 8.380 nan 0.000 0.480 188 L N 1.150 122.328 121.223 -0.074 0.000 2.365 188 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 188 L C -0.554 176.225 176.870 -0.153 0.000 1.000 188 L CA -0.839 53.920 54.840 -0.135 0.000 0.819 188 L CB 1.901 43.852 42.059 -0.180 0.000 1.284 188 L HN 0.257 nan 8.230 nan 0.000 0.418 189 V N 2.650 122.497 119.914 -0.113 0.000 2.472 189 V HA 0.753 4.873 4.120 -0.000 0.000 0.290 189 V C 0.169 176.186 176.094 -0.128 0.000 1.037 189 V CA -0.689 61.545 62.300 -0.109 0.000 0.908 189 V CB 1.564 33.377 31.823 -0.016 0.000 0.985 189 V HN 0.854 nan 8.190 nan 0.000 0.454 190 A N 4.383 127.080 122.820 -0.205 0.000 2.316 190 A HA 0.839 5.159 4.320 -0.000 0.000 0.324 190 A C 0.202 177.761 177.584 -0.042 0.000 1.375 190 A CA -0.196 51.745 52.037 -0.158 0.000 0.882 190 A CB 0.468 19.280 19.000 -0.313 0.000 1.152 190 A HN 1.124 nan 8.150 nan 0.000 0.512 191 A N 1.914 124.732 122.820 -0.003 0.000 2.256 191 A HA 0.860 5.180 4.320 -0.000 0.000 0.318 191 A C 0.747 178.197 177.584 -0.224 0.000 1.103 191 A CA 0.056 52.101 52.037 0.014 0.000 0.860 191 A CB 0.535 19.642 19.000 0.178 0.000 1.182 191 A HN 1.356 nan 8.150 nan 0.000 0.501 192 G N -0.946 107.542 108.800 -0.520 0.000 2.535 192 G HA2 0.566 4.525 3.960 -0.000 0.000 0.303 192 G HA3 0.566 4.525 3.960 -0.000 0.000 0.303 192 G C -2.916 171.757 174.900 -0.379 0.000 1.237 192 G CA -1.603 42.771 45.100 -1.209 0.000 0.986 192 G HN 0.494 nan 8.290 nan 0.000 0.494 193 P HA 0.206 nan 4.420 nan 0.000 0.267 193 P C -0.439 177.004 177.300 0.238 0.000 1.205 193 P CA 0.048 63.160 63.100 0.020 0.000 0.765 193 P CB 0.796 32.439 31.700 -0.095 0.000 0.828 194 I N 3.373 124.033 120.570 0.150 0.000 2.648 194 I HA 0.329 4.499 4.170 -0.000 0.000 0.304 194 I C 0.850 176.995 176.117 0.047 0.000 1.009 194 I CA -0.813 60.546 61.300 0.098 0.000 1.114 194 I CB 1.918 39.978 38.000 0.101 0.000 1.293 194 I HN 0.206 nan 8.210 nan 0.000 0.449 195 R N 3.133 123.644 120.500 0.018 0.000 2.565 195 R HA 0.330 4.670 4.340 -0.000 0.000 0.286 195 R C -0.208 176.103 176.300 0.019 0.000 1.256 195 R CA -0.234 55.874 56.100 0.013 0.000 1.238 195 R CB 0.510 30.811 30.300 0.002 0.000 1.153 195 R HN 0.632 nan 8.270 nan 0.000 0.553 196 T N 1.831 116.402 114.554 0.027 0.000 2.771 196 T HA 0.018 4.368 4.350 -0.000 0.000 0.290 196 T C 1.654 176.362 174.700 0.014 0.000 1.005 196 T CA -0.858 61.260 62.100 0.030 0.000 0.944 196 T CB 0.819 69.708 68.868 0.036 0.000 1.147 196 T HN 0.225 nan 8.240 nan 0.000 0.534 197 L N 0.998 122.226 121.223 0.009 0.000 1.971 197 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 197 L C 2.674 179.548 176.870 0.007 0.000 1.072 197 L CA 2.789 57.632 54.840 0.004 0.000 0.758 197 L CB -1.881 40.180 42.059 0.002 0.000 0.889 197 L HN 0.859 nan 8.230 nan 0.000 0.433 198 A N -0.136 122.691 122.820 0.011 0.000 1.896 198 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 198 A C 2.173 179.759 177.584 0.004 0.000 1.206 198 A CA 2.694 54.736 52.037 0.009 0.000 0.647 198 A CB -0.544 18.462 19.000 0.010 0.000 0.828 198 A HN 0.565 nan 8.150 nan 0.000 0.455 199 M N -0.044 119.557 119.600 0.001 0.000 2.175 199 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 199 M C 2.288 178.590 176.300 0.002 0.000 1.063 199 M CA 1.719 57.018 55.300 -0.002 0.000 1.119 199 M CB -1.728 30.868 32.600 -0.005 0.000 1.377 199 M HN 0.441 nan 8.290 nan 0.000 0.415 200 S N 1.151 116.853 115.700 0.004 0.000 2.382 200 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 200 S C 2.145 176.748 174.600 0.004 0.000 1.027 200 S CA 1.178 59.380 58.200 0.004 0.000 0.991 200 S CB -0.450 62.751 63.200 0.001 0.000 0.823 200 S HN 0.552 nan 8.310 nan 0.000 0.469 201 A N 2.392 125.214 122.820 0.005 0.000 1.841 201 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 201 A C 2.174 179.762 177.584 0.007 0.000 1.199 201 A CA 1.913 53.953 52.037 0.006 0.000 0.621 201 A CB -0.990 18.014 19.000 0.007 0.000 0.835 201 A HN 0.559 nan 8.150 nan 0.000 0.445 202 I N -1.127 119.447 120.570 0.006 0.000 2.264 202 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 202 I C 2.062 178.185 176.117 0.010 0.000 1.111 202 I CA 1.398 62.703 61.300 0.008 0.000 1.382 202 I CB -1.354 36.651 38.000 0.007 0.000 1.060 202 I HN 0.072 nan 8.210 nan 0.000 0.418 203 V N 1.936 121.856 119.914 0.009 0.000 2.220 203 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 203 V C 2.259 178.360 176.094 0.012 0.000 1.056 203 V CA 2.340 64.647 62.300 0.012 0.000 1.016 203 V CB -1.645 30.185 31.823 0.011 0.000 0.639 203 V HN 0.675 nan 8.190 nan 0.000 0.446 204 G N -0.846 107.960 108.800 0.009 0.000 3.397 204 G HA2 0.359 4.318 3.960 -0.000 0.000 0.248 204 G HA3 0.359 4.318 3.960 -0.000 0.000 0.248 204 G C 1.150 176.055 174.900 0.009 0.000 1.284 204 G CA 0.447 45.552 45.100 0.008 0.000 1.570 204 G HN 1.102 nan 8.290 nan 0.000 0.587 205 G N -0.901 107.905 108.800 0.010 0.000 2.212 205 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.267 205 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.267 205 G C 1.371 176.277 174.900 0.010 0.000 1.002 205 G CA 0.897 46.003 45.100 0.010 0.000 0.729 205 G HN 1.211 nan 8.290 nan 0.000 0.517 206 A N -0.998 121.828 122.820 0.010 0.000 1.933 206 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 206 A C 2.340 179.931 177.584 0.011 0.000 1.175 206 A CA 1.993 54.036 52.037 0.009 0.000 0.628 206 A CB -0.188 18.817 19.000 0.009 0.000 0.814 206 A HN 0.888 nan 8.150 nan 0.000 0.444 207 L N -2.010 119.220 121.223 0.012 0.000 2.179 207 L HA 0.291 4.631 4.340 -0.000 0.000 0.208 207 L C 1.300 178.178 176.870 0.014 0.000 1.096 207 L CA 1.635 56.483 54.840 0.013 0.000 0.779 207 L CB -0.254 41.814 42.059 0.014 0.000 0.922 207 L HN 0.708 nan 8.230 nan 0.000 0.443 208 G N -2.296 106.511 108.800 0.013 0.000 2.315 208 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.296 208 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.296 208 G C 0.083 174.991 174.900 0.013 0.000 1.289 208 G CA -0.144 44.963 45.100 0.013 0.000 0.996 208 G HN -0.089 nan 8.290 nan 0.000 0.487 209 E N 0.423 120.631 120.200 0.013 0.000 1.987 209 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 209 E C 2.347 178.955 176.600 0.014 0.000 0.990 209 E CA 1.957 58.365 56.400 0.013 0.000 0.859 209 E CB -0.622 29.085 29.700 0.012 0.000 0.805 209 E HN 0.618 nan 8.360 nan 0.000 0.499 210 E N 1.606 121.814 120.200 0.014 0.000 2.240 210 E HA -0.297 4.053 4.350 -0.000 0.000 0.236 210 E C 1.918 178.528 176.600 0.016 0.000 1.085 210 E CA 2.200 58.609 56.400 0.015 0.000 0.979 210 E CB -0.881 28.828 29.700 0.015 0.000 0.845 210 E HN 0.390 nan 8.360 nan 0.000 0.483 211 A N 0.680 123.510 122.820 0.017 0.000 1.841 211 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 211 A C 2.602 180.197 177.584 0.019 0.000 1.195 211 A CA 1.865 53.913 52.037 0.019 0.000 0.611 211 A CB -1.470 17.542 19.000 0.019 0.000 0.835 211 A HN 0.376 nan 8.150 nan 0.000 0.443 212 G N -0.839 107.971 108.800 0.017 0.000 2.499 212 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.221 212 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.221 212 G C 1.470 176.382 174.900 0.020 0.000 1.109 212 G CA 1.617 46.727 45.100 0.017 0.000 0.749 212 G HN 0.828 nan 8.290 nan 0.000 0.568 213 A N -0.308 122.524 122.820 0.020 0.000 1.901 213 A HA 0.191 4.511 4.320 -0.000 0.000 0.210 213 A C 2.217 179.817 177.584 0.026 0.000 1.208 213 A CA 1.552 53.603 52.037 0.022 0.000 0.644 213 A CB -0.277 18.734 19.000 0.019 0.000 0.863 213 A HN 0.306 nan 8.150 nan 0.000 0.454 214 Q N -0.077 119.737 119.800 0.024 0.000 2.152 214 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 214 Q C 1.711 177.732 176.000 0.036 0.000 0.985 214 Q CA 1.973 57.792 55.803 0.027 0.000 0.863 214 Q CB -0.365 28.387 28.738 0.023 0.000 0.904 214 Q HN 0.743 nan 8.270 nan 0.000 0.422 215 I N -0.895 119.695 120.570 0.033 0.000 2.584 215 I HA -0.188 3.981 4.170 -0.000 0.000 0.255 215 I C 2.146 178.289 176.117 0.044 0.000 1.145 215 I CA 0.457 61.777 61.300 0.034 0.000 1.462 215 I CB -0.007 38.004 38.000 0.019 0.000 1.102 215 I HN 0.189 nan 8.210 nan 0.000 0.433 216 Q N 1.101 120.925 119.800 0.040 0.000 2.020 216 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 216 Q C 2.175 178.212 176.000 0.062 0.000 0.982 216 Q CA 1.990 57.821 55.803 0.046 0.000 0.838 216 Q CB -0.337 28.423 28.738 0.036 0.000 0.899 216 Q HN 0.555 nan 8.270 nan 0.000 0.423 217 L N -1.001 120.256 121.223 0.056 0.000 2.046 217 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 217 L C 2.168 179.092 176.870 0.090 0.000 1.077 217 L CA 1.846 56.724 54.840 0.062 0.000 0.747 217 L CB -1.322 40.764 42.059 0.045 0.000 0.896 217 L HN 0.304 nan 8.230 nan 0.000 0.432 218 L N -0.323 120.958 121.223 0.097 0.000 2.012 218 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 218 L C 2.605 179.603 176.870 0.213 0.000 1.073 218 L CA 1.781 56.710 54.840 0.148 0.000 0.748 218 L CB -0.364 41.773 42.059 0.129 0.000 0.891 218 L HN 0.422 nan 8.230 nan 0.000 0.431 219 E N -0.509 119.785 120.200 0.157 0.000 2.150 219 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 219 E C 1.994 178.739 176.600 0.242 0.000 0.985 219 E CA 1.290 57.800 56.400 0.183 0.000 0.814 219 E CB -0.083 29.686 29.700 0.116 0.000 0.752 219 E HN 0.615 nan 8.360 nan 0.000 0.466 220 E N 0.384 120.687 120.200 0.172 0.000 2.031 220 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 220 E C 2.207 178.902 176.600 0.158 0.000 0.994 220 E CA 1.184 57.671 56.400 0.145 0.000 0.800 220 E CB -0.182 29.575 29.700 0.094 0.000 0.752 220 E HN 0.261 nan 8.360 nan 0.000 0.447 221 G N 0.711 109.597 108.800 0.144 0.000 2.448 221 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 221 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 221 G C 1.249 176.209 174.900 0.099 0.000 1.127 221 G CA 0.332 45.489 45.100 0.094 0.000 0.766 221 G HN 0.406 nan 8.290 nan 0.000 0.552 222 W N 1.197 122.498 121.300 0.002 0.000 2.342 222 W HA -0.108 4.552 4.660 -0.001 0.000 0.297 222 W C 1.858 178.395 176.519 0.030 0.000 1.213 222 W CA 1.754 59.074 57.345 -0.042 0.000 1.251 222 W CB -0.108 29.307 29.460 -0.074 0.000 1.136 222 W HN 0.369 nan 8.180 nan 0.000 0.526 223 D N -0.411 120.192 120.400 0.340 0.000 2.149 223 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 223 D C 2.045 178.414 176.300 0.115 0.000 0.972 223 D CA 1.348 55.512 54.000 0.272 0.000 0.835 223 D CB -0.007 40.940 40.800 0.245 0.000 0.966 223 D HN -0.038 nan 8.370 nan 0.000 0.476 224 Q N 0.235 120.075 119.800 0.066 0.000 1.956 224 Q HA -0.155 4.184 4.340 -0.000 0.000 0.208 224 Q C 2.246 178.222 176.000 -0.040 0.000 0.998 224 Q CA 1.875 57.684 55.803 0.009 0.000 0.855 224 Q CB -0.062 28.672 28.738 -0.006 0.000 0.928 224 Q HN 0.171 nan 8.270 nan 0.000 0.418 225 R N 0.058 120.493 120.500 -0.109 0.000 2.096 225 R HA 0.035 4.374 4.340 -0.000 0.000 0.235 225 R C 0.425 176.626 176.300 -0.165 0.000 1.127 225 R CA 0.746 56.742 56.100 -0.174 0.000 0.968 225 R CB -0.502 29.624 30.300 -0.290 0.000 0.861 225 R HN 0.201 nan 8.270 nan 0.000 0.440 226 A N 1.949 124.685 122.820 -0.140 0.000 2.515 226 A HA 0.118 4.438 4.320 -0.000 0.000 0.263 226 A C -1.703 175.881 177.584 0.000 0.000 1.096 226 A CA -1.020 50.981 52.037 -0.059 0.000 0.769 226 A CB 0.140 19.194 19.000 0.090 0.000 1.040 226 A HN 0.035 nan 8.150 nan 0.000 0.505 227 P HA -0.150 nan 4.420 nan 0.000 0.216 227 P C 0.871 178.186 177.300 0.025 0.000 1.153 227 P CA 1.285 64.379 63.100 -0.010 0.000 0.848 227 P CB -0.017 31.664 31.700 -0.032 0.000 0.787 228 I N -5.380 115.224 120.570 0.057 0.000 3.884 228 I HA 0.470 4.640 4.170 -0.000 0.000 0.330 228 I C 0.842 177.026 176.117 0.111 0.000 1.451 228 I CA -0.400 60.944 61.300 0.073 0.000 1.165 228 I CB -0.748 37.300 38.000 0.080 0.000 1.097 228 I HN -0.056 nan 8.210 nan 0.000 0.404 229 G N 1.514 110.391 108.800 0.129 0.000 2.750 229 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.228 229 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.228 229 G C -1.110 174.009 174.900 0.365 0.000 1.367 229 G CA -0.023 45.188 45.100 0.184 0.000 0.871 229 G HN 0.577 nan 8.290 nan 0.000 0.560 230 W N 0.860 122.223 121.300 0.105 0.000 3.326 230 W HA 0.509 5.169 4.660 -0.000 0.000 0.333 230 W C -1.146 175.427 176.519 0.090 0.000 1.108 230 W CA -0.765 56.667 57.345 0.145 0.000 1.245 230 W CB 1.809 31.452 29.460 0.305 0.000 1.331 230 W HN 0.641 nan 8.180 nan 0.000 0.464 231 N N 5.887 124.134 118.700 -0.756 0.000 2.707 231 N HA 0.115 4.854 4.740 -0.000 0.000 0.235 231 N C 1.150 176.211 175.510 -0.749 0.000 1.028 231 N CA -0.280 52.436 53.050 -0.556 0.000 0.906 231 N CB 0.628 38.898 38.487 -0.360 0.000 1.131 231 N HN 0.557 nan 8.380 nan 0.000 0.509 232 M N 1.350 120.641 119.600 -0.515 0.000 2.539 232 M HA -0.016 4.464 4.480 -0.000 0.000 0.261 232 M C 0.378 176.577 176.300 -0.170 0.000 1.069 232 M CA 1.216 56.357 55.300 -0.264 0.000 1.081 232 M CB -0.010 32.601 32.600 0.019 0.000 1.412 232 M HN 0.066 nan 8.290 nan 0.000 0.482 233 K N -0.021 120.271 120.400 -0.181 0.000 2.493 233 K HA 0.266 4.586 4.320 -0.000 0.000 0.207 233 K C -0.961 175.545 176.600 -0.157 0.000 1.033 233 K CA -0.011 56.202 56.287 -0.124 0.000 1.161 233 K CB -0.045 32.406 32.500 -0.082 0.000 0.873 233 K HN 0.278 nan 8.250 nan 0.000 0.491 234 D N 0.131 120.391 120.400 -0.233 0.000 2.763 234 D HA 0.342 4.982 4.640 -0.000 0.000 0.235 234 D C -0.253 175.872 176.300 -0.292 0.000 1.334 234 D CA -0.446 53.401 54.000 -0.253 0.000 0.950 234 D CB 1.755 42.414 40.800 -0.235 0.000 1.433 234 D HN 0.021 nan 8.370 nan 0.000 0.580 235 A N 2.553 125.180 122.820 -0.321 0.000 2.238 235 A HA 0.096 4.416 4.320 -0.000 0.000 0.210 235 A C 1.782 179.255 177.584 -0.185 0.000 1.179 235 A CA 0.578 52.473 52.037 -0.237 0.000 0.827 235 A CB -0.183 18.694 19.000 -0.204 0.000 0.856 235 A HN 0.587 nan 8.150 nan 0.000 0.488 236 T N 1.690 116.113 114.554 -0.219 0.000 2.760 236 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 236 T C -0.370 174.307 174.700 -0.040 0.000 1.047 236 T CA 2.100 64.139 62.100 -0.102 0.000 1.139 236 T CB -0.981 67.834 68.868 -0.089 0.000 0.855 236 T HN 0.429 nan 8.240 nan 0.000 0.471 237 P HA 0.036 nan 4.420 nan 0.000 0.217 237 P C 1.598 178.944 177.300 0.076 0.000 1.151 237 P CA 0.468 63.574 63.100 0.011 0.000 0.828 237 P CB -0.124 31.567 31.700 -0.015 0.000 0.788 238 V N -0.026 119.941 119.914 0.089 0.000 2.453 238 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 238 V C 2.413 178.569 176.094 0.103 0.000 1.048 238 V CA 2.017 64.396 62.300 0.132 0.000 1.049 238 V CB -1.677 30.242 31.823 0.160 0.000 0.672 238 V HN 0.083 nan 8.190 nan 0.000 0.457 239 A N 0.017 122.890 122.820 0.087 0.000 1.873 239 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 239 A C 2.297 179.926 177.584 0.075 0.000 1.186 239 A CA 1.890 53.983 52.037 0.093 0.000 0.616 239 A CB -0.437 18.629 19.000 0.109 0.000 0.823 239 A HN 0.500 nan 8.150 nan 0.000 0.442 240 K N -0.879 119.558 120.400 0.063 0.000 2.044 240 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 240 K C 2.149 178.790 176.600 0.068 0.000 1.049 240 K CA 1.949 58.271 56.287 0.057 0.000 0.927 240 K CB -0.490 32.037 32.500 0.045 0.000 0.713 240 K HN 0.478 nan 8.250 nan 0.000 0.443 241 T N 0.872 115.473 114.554 0.079 0.000 2.720 241 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 241 T C 1.937 176.683 174.700 0.078 0.000 1.037 241 T CA 1.259 63.409 62.100 0.083 0.000 1.144 241 T CB -0.152 68.773 68.868 0.096 0.000 0.864 241 T HN -0.039 nan 8.240 nan 0.000 0.444 242 V N 0.784 120.743 119.914 0.076 0.000 2.490 242 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 242 V C 2.719 178.855 176.094 0.070 0.000 1.061 242 V CA 1.274 63.617 62.300 0.071 0.000 1.064 242 V CB -0.689 31.177 31.823 0.072 0.000 0.670 242 V HN 0.627 nan 8.190 nan 0.000 0.461 243 C N 0.036 119.378 119.300 0.070 0.000 2.457 243 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 243 C C 3.048 178.092 174.990 0.091 0.000 1.309 243 C CA 0.523 59.584 59.018 0.071 0.000 1.735 243 C CB -1.261 26.517 27.740 0.064 0.000 1.992 243 C HN 0.621 nan 8.230 nan 0.000 0.493 244 A N 0.208 123.087 122.820 0.098 0.000 1.933 244 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 244 A C 1.988 179.649 177.584 0.129 0.000 1.175 244 A CA 1.381 53.497 52.037 0.131 0.000 0.628 244 A CB -0.572 18.496 19.000 0.113 0.000 0.814 244 A HN 0.448 nan 8.150 nan 0.000 0.444 245 L N -0.552 120.728 121.223 0.095 0.000 2.201 245 L HA 0.057 4.396 4.340 -0.000 0.000 0.212 245 L C 1.941 178.851 176.870 0.066 0.000 1.105 245 L CA 1.277 56.163 54.840 0.077 0.000 0.775 245 L CB -0.542 41.555 42.059 0.063 0.000 0.913 245 L HN 0.393 nan 8.230 nan 0.000 0.440 246 L N -1.407 119.858 121.223 0.069 0.000 2.558 246 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 246 L C 1.282 178.182 176.870 0.049 0.000 1.128 246 L CA 0.091 54.963 54.840 0.054 0.000 0.868 246 L CB -0.362 41.729 42.059 0.053 0.000 1.006 246 L HN 0.293 nan 8.230 nan 0.000 0.454 247 S N -2.381 113.364 115.700 0.075 0.000 2.719 247 S HA 0.201 4.671 4.470 -0.000 0.000 0.285 247 S C 0.505 175.073 174.600 -0.053 0.000 1.137 247 S CA -0.785 57.455 58.200 0.067 0.000 1.012 247 S CB 0.950 64.289 63.200 0.231 0.000 1.134 247 S HN 0.022 nan 8.310 nan 0.000 0.544 248 D N -0.572 119.673 120.400 -0.257 0.000 2.336 248 D HA 0.074 4.713 4.640 -0.000 0.000 0.229 248 D C 0.327 176.193 176.300 -0.724 0.000 1.061 248 D CA 0.374 54.069 54.000 -0.507 0.000 0.875 248 D CB -0.251 40.153 40.800 -0.660 0.000 0.904 248 D HN 0.659 nan 8.370 nan 0.000 0.525 249 W N -0.064 121.247 121.300 0.019 0.000 3.139 249 W HA 0.200 4.860 4.660 0.000 0.000 0.260 249 W C 0.561 177.092 176.519 0.020 0.000 1.312 249 W CA -0.232 57.125 57.345 0.019 0.000 1.606 249 W CB 0.310 29.782 29.460 0.020 0.000 1.118 249 W HN -0.149 nan 8.180 nan 0.000 0.675 250 L N 1.658 122.948 121.223 0.112 0.000 2.913 250 L HA 0.252 4.592 4.340 -0.000 0.000 0.283 250 L C -1.443 175.441 176.870 0.023 0.000 1.336 250 L CA -0.904 53.986 54.840 0.084 0.000 0.815 250 L CB 0.738 42.852 42.059 0.093 0.000 1.188 250 L HN -0.275 nan 8.230 nan 0.000 0.551 251 P HA -0.078 nan 4.420 nan 0.000 0.236 251 P C 0.882 178.174 177.300 -0.013 0.000 1.172 251 P CA 0.799 63.875 63.100 -0.039 0.000 0.759 251 P CB 0.519 32.170 31.700 -0.082 0.000 0.843 252 A N -1.192 121.631 122.820 0.006 0.000 2.469 252 A HA 0.193 4.512 4.320 -0.000 0.000 0.245 252 A C 0.919 178.513 177.584 0.017 0.000 1.221 252 A CA 0.085 52.127 52.037 0.010 0.000 0.946 252 A CB -0.203 18.804 19.000 0.012 0.000 1.049 252 A HN 0.173 nan 8.150 nan 0.000 0.529 253 T N 0.699 115.267 114.554 0.023 0.000 2.743 253 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 253 T C -0.581 174.132 174.700 0.020 0.000 0.945 253 T CA 0.258 62.373 62.100 0.025 0.000 1.030 253 T CB 0.332 69.220 68.868 0.033 0.000 0.912 253 T HN 0.123 nan 8.240 nan 0.000 0.483 254 T N 3.070 117.634 114.554 0.016 0.000 2.923 254 T HA 0.590 4.939 4.350 -0.000 0.000 0.311 254 T C 0.770 175.476 174.700 0.011 0.000 1.183 254 T CA 0.121 62.231 62.100 0.016 0.000 1.020 254 T CB 1.392 70.267 68.868 0.012 0.000 1.165 254 T HN 1.076 nan 8.240 nan 0.000 0.482 255 G N 2.295 111.107 108.800 0.020 0.000 2.203 255 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 255 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 255 G C -0.134 174.770 174.900 0.006 0.000 1.012 255 G CA 0.422 45.532 45.100 0.016 0.000 0.749 255 G HN 0.683 nan 8.290 nan 0.000 0.512 256 D N -0.743 119.659 120.400 0.003 0.000 2.442 256 D HA 0.743 5.383 4.640 -0.000 0.000 0.254 256 D C 0.523 176.790 176.300 -0.055 0.000 1.069 256 D CA -0.494 53.499 54.000 -0.012 0.000 1.017 256 D CB 1.087 41.889 40.800 0.003 0.000 1.172 256 D HN 0.144 nan 8.370 nan 0.000 0.561 257 I N 1.561 122.071 120.570 -0.101 0.000 2.478 257 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 257 I C -0.858 175.079 176.117 -0.301 0.000 1.042 257 I CA -0.727 60.412 61.300 -0.267 0.000 1.067 257 I CB 1.853 39.610 38.000 -0.405 0.000 1.233 257 I HN 0.101 nan 8.210 nan 0.000 0.431 258 I N 6.956 127.365 120.570 -0.269 0.000 2.354 258 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 258 I C -0.582 175.436 176.117 -0.165 0.000 1.007 258 I CA -0.421 60.810 61.300 -0.115 0.000 1.167 258 I CB 0.511 38.505 38.000 -0.010 0.000 1.320 258 I HN 0.243 nan 8.210 nan 0.000 0.458 259 Y N 4.823 125.110 120.300 -0.022 0.000 2.402 259 Y HA 0.479 5.029 4.550 -0.000 0.000 0.333 259 Y C 0.862 176.786 175.900 0.041 0.000 1.076 259 Y CA -0.463 57.604 58.100 -0.054 0.000 1.299 259 Y CB 0.818 39.157 38.460 -0.201 0.000 1.197 259 Y HN 0.630 nan 8.280 nan 0.000 0.517 260 A N 2.904 125.830 122.820 0.177 0.000 3.297 260 A HA 0.292 4.612 4.320 -0.000 0.000 0.304 260 A C -0.423 177.292 177.584 0.219 0.000 0.963 260 A CA -0.581 51.585 52.037 0.215 0.000 0.935 260 A CB -0.426 18.693 19.000 0.199 0.000 1.093 260 A HN 0.739 nan 8.150 nan 0.000 0.480 261 D N -0.668 119.797 120.400 0.108 0.000 2.819 261 D HA 0.281 4.920 4.640 -0.000 0.000 0.326 261 D C 0.915 177.199 176.300 -0.027 0.000 1.408 261 D CA 0.212 54.044 54.000 -0.281 0.000 0.811 261 D CB -0.334 40.441 40.800 -0.042 0.000 1.148 261 D HN 0.907 nan 8.370 nan 0.000 0.457 262 G N 0.328 109.303 108.800 0.291 0.000 2.180 262 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.263 262 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.263 262 G C 1.257 176.209 174.900 0.087 0.000 0.989 262 G CA 0.611 45.882 45.100 0.285 0.000 0.692 262 G HN 1.484 nan 8.290 nan 0.000 0.526 263 G N -1.266 107.562 108.800 0.048 0.000 2.155 263 G HA2 0.067 4.027 3.960 -0.000 0.000 0.257 263 G HA3 0.067 4.027 3.960 -0.000 0.000 0.257 263 G C 1.574 176.319 174.900 -0.259 0.000 0.983 263 G CA 1.311 46.358 45.100 -0.089 0.000 0.676 263 G HN 2.091 nan 8.290 nan 0.000 0.528 264 A N 0.261 122.903 122.820 -0.298 0.000 2.024 264 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 264 A C 1.774 179.000 177.584 -0.597 0.000 1.164 264 A CA 2.289 53.990 52.037 -0.560 0.000 0.643 264 A CB -0.656 17.683 19.000 -1.102 0.000 0.806 264 A HN 1.652 nan 8.150 nan 0.000 0.451 265 H N -1.331 117.410 119.070 -0.549 0.000 2.547 265 H HA 0.053 4.608 4.556 -0.000 0.000 0.272 265 H C 1.550 176.648 175.328 -0.384 0.000 0.989 265 H CA 1.591 57.343 56.048 -0.493 0.000 1.214 265 H CB -0.469 29.006 29.762 -0.478 0.000 1.389 265 H HN 0.402 nan 8.280 nan 0.000 0.577 266 T N -3.181 110.885 114.554 -0.812 0.000 3.037 266 T HA 0.083 4.433 4.350 -0.000 0.000 0.251 266 T C 0.733 175.216 174.700 -0.361 0.000 1.079 266 T CA -0.394 61.334 62.100 -0.621 0.000 1.067 266 T CB 0.170 68.683 68.868 -0.592 0.000 0.948 266 T HN 0.173 nan 8.240 nan 0.000 0.496 267 Q N 0.543 120.144 119.800 -0.333 0.000 2.222 267 Q HA 0.508 4.848 4.340 -0.000 0.000 0.252 267 Q C 0.512 176.375 176.000 -0.228 0.000 0.926 267 Q CA -0.589 55.068 55.803 -0.242 0.000 0.899 267 Q CB 2.197 30.804 28.738 -0.219 0.000 1.250 267 Q HN 0.146 nan 8.270 nan 0.000 0.441 268 L N 1.018 122.138 121.223 -0.172 0.000 2.221 268 L HA 0.165 4.505 4.340 -0.000 0.000 0.202 268 L C 0.021 176.809 176.870 -0.136 0.000 1.074 268 L CA 1.331 56.081 54.840 -0.149 0.000 0.795 268 L CB 0.449 42.439 42.059 -0.114 0.000 0.960 268 L HN 0.398 nan 8.230 nan 0.000 0.458 269 L N 0.000 121.152 121.223 -0.119 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 269 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502