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_A 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 0.000 174.718 174.700 0.030 0.000 1.109 2 T CA 0.000 62.115 62.100 0.026 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 G N -0.672 108.153 108.800 0.041 0.000 2.345 3 G HA2 0.533 4.505 3.960 0.020 0.000 0.285 3 G HA3 0.533 4.505 3.960 0.020 0.000 0.285 3 G C 0.591 175.532 174.900 0.069 0.000 1.297 3 G CA 0.241 45.368 45.100 0.046 0.000 0.875 3 G HN 1.390 nan 8.290 nan 0.000 0.506 4 L N -0.655 120.612 121.223 0.074 0.000 2.021 4 L HA 0.001 4.353 4.340 0.020 0.000 0.215 4 L C 1.411 178.346 176.870 0.109 0.000 1.074 4 L CA 1.824 56.731 54.840 0.111 0.000 0.760 4 L CB -0.494 41.622 42.059 0.094 0.000 0.889 4 L HN 0.403 nan 8.230 nan 0.000 0.433 5 L N 0.939 122.206 121.223 0.072 0.000 3.084 5 L HA 0.219 4.571 4.340 0.020 0.000 0.238 5 L C 0.245 177.140 176.870 0.041 0.000 1.327 5 L CA -0.134 54.740 54.840 0.056 0.000 1.094 5 L CB -0.913 41.171 42.059 0.043 0.000 1.477 5 L HN 0.211 nan 8.230 nan 0.000 0.514 6 D N 0.827 121.255 120.400 0.047 0.000 2.417 6 D HA 0.161 4.813 4.640 0.020 0.000 0.250 6 D C 1.290 177.605 176.300 0.026 0.000 1.166 6 D CA 1.167 55.188 54.000 0.036 0.000 0.881 6 D CB 1.383 42.208 40.800 0.041 0.000 1.164 6 D HN 0.570 nan 8.370 nan 0.000 0.467 7 G N 3.982 112.794 108.800 0.019 0.000 2.257 7 G HA2 -0.314 3.658 3.960 0.020 0.000 0.267 7 G HA3 -0.314 3.658 3.960 0.020 0.000 0.267 7 G C 0.303 175.209 174.900 0.010 0.000 0.984 7 G CA 0.578 45.686 45.100 0.013 0.000 0.626 7 G HN 0.596 nan 8.290 nan 0.000 0.540 8 K N 0.770 121.178 120.400 0.012 0.000 2.298 8 K HA 0.444 4.776 4.320 0.020 0.000 0.280 8 K C 0.473 177.078 176.600 0.008 0.000 1.032 8 K CA -0.328 55.965 56.287 0.010 0.000 0.958 8 K CB 0.701 33.209 32.500 0.013 0.000 0.978 8 K HN 0.245 nan 8.250 nan 0.000 0.472 9 R N 3.356 123.860 120.500 0.006 0.000 2.198 9 R HA 0.336 4.688 4.340 0.020 0.000 0.339 9 R C -0.310 175.993 176.300 0.006 0.000 1.020 9 R CA -0.258 55.844 56.100 0.005 0.000 0.864 9 R CB 0.311 30.613 30.300 0.004 0.000 1.105 9 R HN 0.457 nan 8.270 nan 0.000 0.463 10 I N 4.140 124.713 120.570 0.005 0.000 2.433 10 I HA 0.290 4.472 4.170 0.020 0.000 0.292 10 I C -0.182 175.938 176.117 0.006 0.000 1.001 10 I CA -0.937 60.368 61.300 0.009 0.000 1.119 10 I CB 1.891 39.899 38.000 0.012 0.000 1.289 10 I HN 0.387 nan 8.210 nan 0.000 0.438 11 L N 7.647 128.877 121.223 0.011 0.000 2.326 11 L HA 0.624 4.976 4.340 0.020 0.000 0.278 11 L C -0.923 175.957 176.870 0.018 0.000 1.092 11 L CA -0.484 54.363 54.840 0.012 0.000 0.810 11 L CB 1.175 43.243 42.059 0.015 0.000 1.153 11 L HN 0.412 nan 8.230 nan 0.000 0.439 12 V N 2.645 122.565 119.914 0.010 0.000 2.524 12 V HA 0.471 4.603 4.120 0.020 0.000 0.297 12 V C -0.105 175.992 176.094 0.005 0.000 1.035 12 V CA -0.522 61.784 62.300 0.010 0.000 0.867 12 V CB 1.011 32.829 31.823 -0.009 0.000 1.004 12 V HN 0.843 nan 8.190 nan 0.000 0.426 13 S N 2.326 118.030 115.700 0.007 0.000 2.767 13 S HA 0.890 5.372 4.470 0.020 0.000 0.300 13 S C 1.012 175.593 174.600 -0.031 0.000 1.123 13 S CA 0.045 58.238 58.200 -0.013 0.000 0.992 13 S CB 1.543 64.731 63.200 -0.020 0.000 1.138 13 S HN 2.546 nan 8.310 nan 0.000 0.550 14 G N -0.301 108.470 108.800 -0.049 0.000 2.143 14 G HA2 -0.196 3.776 3.960 0.020 0.000 0.249 14 G HA3 -0.196 3.776 3.960 0.020 0.000 0.249 14 G C -0.138 174.763 174.900 0.002 0.000 0.981 14 G CA 0.129 45.199 45.100 -0.050 0.000 0.665 14 G HN 0.783 nan 8.290 nan 0.000 0.528 15 I N 0.357 120.944 120.570 0.029 0.000 2.312 15 I HA 0.414 4.596 4.170 0.020 0.000 0.291 15 I C 1.275 177.431 176.117 0.065 0.000 1.031 15 I CA -0.547 60.796 61.300 0.072 0.000 1.293 15 I CB 1.202 39.268 38.000 0.110 0.000 1.403 15 I HN 0.087 nan 8.210 nan 0.000 0.484 16 I N 4.922 125.524 120.570 0.053 0.000 4.312 16 I HA 0.119 4.301 4.170 0.020 0.000 0.324 16 I C 0.660 176.785 176.117 0.013 0.000 1.298 16 I CA 0.713 62.038 61.300 0.042 0.000 1.231 16 I CB 0.595 38.621 38.000 0.044 0.000 1.152 16 I HN 0.712 nan 8.210 nan 0.000 0.421 17 T N -2.907 111.638 114.554 -0.014 0.000 2.731 17 T HA 0.294 4.655 4.350 0.020 0.000 0.300 17 T C -0.171 174.379 174.700 -0.250 0.000 1.283 17 T CA 0.048 62.086 62.100 -0.103 0.000 1.005 17 T CB 0.909 69.721 68.868 -0.093 0.000 1.420 17 T HN 0.055 nan 8.240 nan 0.000 0.503 18 D N -0.047 120.046 120.400 -0.511 0.000 2.336 18 D HA 0.068 4.720 4.640 0.020 0.000 0.229 18 D C 1.642 177.592 176.300 -0.584 0.000 1.061 18 D CA 0.488 53.818 54.000 -1.117 0.000 0.875 18 D CB -0.206 39.840 40.800 -1.257 0.000 0.904 18 D HN 0.506 nan 8.370 nan 0.000 0.525 19 S N -1.385 114.169 115.700 -0.243 0.000 2.503 19 S HA 0.118 4.600 4.470 0.020 0.000 0.215 19 S C 0.876 175.503 174.600 0.045 0.000 1.003 19 S CA -0.592 57.589 58.200 -0.031 0.000 0.910 19 S CB -0.260 62.934 63.200 -0.012 0.000 0.790 19 S HN 0.026 nan 8.310 nan 0.000 0.514 20 S N 1.826 117.522 115.700 -0.007 0.000 2.552 20 S HA 0.265 4.747 4.470 0.020 0.000 0.289 20 S C 1.173 175.851 174.600 0.130 0.000 1.304 20 S CA -0.316 57.922 58.200 0.064 0.000 1.063 20 S CB 0.349 63.587 63.200 0.062 0.000 0.848 20 S HN 0.384 nan 8.310 nan 0.000 0.499 21 I N 2.225 122.897 120.570 0.171 0.000 2.286 21 I HA -0.261 3.921 4.170 0.020 0.000 0.248 21 I C 2.471 178.690 176.117 0.170 0.000 1.115 21 I CA 1.295 62.734 61.300 0.231 0.000 1.392 21 I CB -0.431 37.669 38.000 0.167 0.000 1.065 21 I HN 0.829 nan 8.210 nan 0.000 0.418 22 A N 0.380 123.263 122.820 0.104 0.000 1.940 22 A HA -0.294 4.038 4.320 0.020 0.000 0.219 22 A C 2.206 179.813 177.584 0.038 0.000 1.176 22 A CA 1.631 53.706 52.037 0.062 0.000 0.631 22 A CB -1.003 18.022 19.000 0.041 0.000 0.814 22 A HN 0.479 nan 8.150 nan 0.000 0.446 23 F N 0.148 120.032 119.950 -0.110 0.000 2.134 23 F HA -0.192 4.347 4.527 0.019 0.000 0.299 23 F C 2.527 178.204 175.800 -0.205 0.000 1.097 23 F CA 2.134 60.018 58.000 -0.194 0.000 1.264 23 F CB -0.188 38.621 39.000 -0.318 0.000 1.001 23 F HN 0.369 nan 8.300 nan 0.000 0.479 24 H N -0.004 119.182 119.070 0.193 0.000 2.389 24 H HA -0.050 4.518 4.556 0.020 0.000 0.299 24 H C 2.485 177.821 175.328 0.012 0.000 1.081 24 H CA 1.848 57.960 56.048 0.107 0.000 1.345 24 H CB -0.584 29.252 29.762 0.123 0.000 1.393 24 H HN 0.341 nan 8.280 nan 0.000 0.520 25 I N 0.636 121.271 120.570 0.109 0.000 2.361 25 I HA -0.207 3.975 4.170 0.020 0.000 0.251 25 I C 2.691 178.799 176.117 -0.015 0.000 1.133 25 I CA 0.906 62.239 61.300 0.055 0.000 1.413 25 I CB -0.192 37.840 38.000 0.055 0.000 1.073 25 I HN 0.155 nan 8.210 nan 0.000 0.424 26 A N 0.815 123.576 122.820 -0.098 0.000 1.898 26 A HA -0.169 4.163 4.320 0.020 0.000 0.214 26 A C 2.454 179.923 177.584 -0.191 0.000 1.183 26 A CA 1.223 53.160 52.037 -0.166 0.000 0.622 26 A CB -0.513 18.329 19.000 -0.264 0.000 0.824 26 A HN 0.336 nan 8.150 nan 0.000 0.444 27 R N 0.009 120.354 120.500 -0.259 0.000 2.070 27 R HA -0.119 4.233 4.340 0.020 0.000 0.233 27 R C 1.838 178.106 176.300 -0.054 0.000 1.137 27 R CA 2.176 58.169 56.100 -0.180 0.000 0.945 27 R CB -0.512 29.717 30.300 -0.118 0.000 0.845 27 R HN 0.270 nan 8.270 nan 0.000 0.430 28 V N 1.325 121.236 119.914 -0.005 0.000 2.358 28 V HA -0.158 3.974 4.120 0.020 0.000 0.246 28 V C 2.637 178.736 176.094 0.008 0.000 1.047 28 V CA 1.749 64.059 62.300 0.018 0.000 1.035 28 V CB -0.923 30.926 31.823 0.043 0.000 0.658 28 V HN 0.561 nan 8.190 nan 0.000 0.452 29 A N -0.688 122.131 122.820 -0.002 0.000 1.908 29 A HA -0.332 4.000 4.320 0.020 0.000 0.218 29 A C 2.234 179.814 177.584 -0.008 0.000 1.181 29 A CA 2.277 54.315 52.037 0.001 0.000 0.627 29 A CB -0.562 18.434 19.000 -0.006 0.000 0.818 29 A HN 0.597 nan 8.150 nan 0.000 0.445 30 Q N -0.740 119.042 119.800 -0.030 0.000 2.084 30 Q HA -0.200 4.152 4.340 0.020 0.000 0.202 30 Q C 2.040 178.033 176.000 -0.012 0.000 0.978 30 Q CA 1.730 57.515 55.803 -0.030 0.000 0.844 30 Q CB -0.143 28.561 28.738 -0.056 0.000 0.898 30 Q HN 0.807 nan 8.270 nan 0.000 0.426 31 E N 0.057 120.252 120.200 -0.008 0.000 2.110 31 E HA -0.193 4.169 4.350 0.020 0.000 0.193 31 E C 1.793 178.399 176.600 0.011 0.000 0.988 31 E CA 0.731 57.133 56.400 0.004 0.000 0.804 31 E CB 0.052 29.757 29.700 0.009 0.000 0.745 31 E HN 0.243 nan 8.360 nan 0.000 0.458 32 Q N -0.620 119.189 119.800 0.016 0.000 2.515 32 Q HA 0.008 4.360 4.340 0.020 0.000 0.212 32 Q C 1.315 177.331 176.000 0.026 0.000 0.970 32 Q CA 0.995 56.814 55.803 0.026 0.000 0.941 32 Q CB 0.640 29.399 28.738 0.036 0.000 0.998 32 Q HN 0.499 nan 8.270 nan 0.000 0.518 33 G N -0.581 108.229 108.800 0.017 0.000 2.213 33 G HA2 -0.249 3.723 3.960 0.020 0.000 0.226 33 G HA3 -0.249 3.723 3.960 0.020 0.000 0.226 33 G C 0.422 175.330 174.900 0.013 0.000 0.992 33 G CA -0.004 45.106 45.100 0.016 0.000 0.632 33 G HN 0.634 nan 8.290 nan 0.000 0.511 34 A N 0.171 122.998 122.820 0.012 0.000 2.466 34 A HA 0.576 4.907 4.320 0.020 0.000 0.238 34 A C 0.578 178.162 177.584 0.000 0.000 1.074 34 A CA 0.982 53.025 52.037 0.009 0.000 0.774 34 A CB 0.404 19.410 19.000 0.011 0.000 1.015 34 A HN 0.704 nan 8.150 nan 0.000 0.498 35 Q N 1.280 121.080 119.800 0.000 0.000 2.314 35 Q HA 0.559 4.911 4.340 0.020 0.000 0.259 35 Q C -1.338 174.658 176.000 -0.007 0.000 0.951 35 Q CA -0.330 55.470 55.803 -0.004 0.000 0.909 35 Q CB 0.632 29.370 28.738 -0.000 0.000 1.236 35 Q HN 0.706 nan 8.270 nan 0.000 0.444 36 L N 2.749 123.964 121.223 -0.014 0.000 2.352 36 L HA 0.628 4.980 4.340 0.020 0.000 0.269 36 L C -0.541 176.322 176.870 -0.012 0.000 1.034 36 L CA -1.108 53.722 54.840 -0.017 0.000 0.806 36 L CB 1.824 43.862 42.059 -0.034 0.000 1.244 36 L HN 0.356 nan 8.230 nan 0.000 0.447 37 V N 3.340 123.249 119.914 -0.009 0.000 2.445 37 V HA 0.339 4.471 4.120 0.020 0.000 0.283 37 V C -0.129 175.963 176.094 -0.004 0.000 1.014 37 V CA -0.308 61.990 62.300 -0.003 0.000 0.852 37 V CB 1.625 33.449 31.823 0.002 0.000 1.021 37 V HN 0.486 nan 8.190 nan 0.000 0.435 38 L N 4.524 125.743 121.223 -0.006 0.000 2.334 38 L HA 0.705 5.057 4.340 0.020 0.000 0.277 38 L C 0.629 177.501 176.870 0.004 0.000 1.075 38 L CA -0.146 54.691 54.840 -0.005 0.000 0.804 38 L CB 1.758 43.810 42.059 -0.011 0.000 1.174 38 L HN 0.716 nan 8.230 nan 0.000 0.438 39 T N -0.768 113.790 114.554 0.006 0.000 2.856 39 T HA 0.795 5.157 4.350 0.020 0.000 0.283 39 T C -0.171 174.537 174.700 0.013 0.000 1.008 39 T CA -0.734 61.371 62.100 0.007 0.000 0.997 39 T CB 2.015 70.886 68.868 0.005 0.000 0.992 39 T HN 0.733 nan 8.240 nan 0.000 0.454 40 G N 1.170 109.981 108.800 0.018 0.000 2.571 40 G HA2 0.539 4.511 3.960 0.020 0.000 0.304 40 G HA3 0.539 4.511 3.960 0.020 0.000 0.304 40 G C -0.355 174.593 174.900 0.081 0.000 1.314 40 G CA -0.856 44.270 45.100 0.044 0.000 0.975 40 G HN 0.543 nan 8.290 nan 0.000 0.485 41 F N 1.485 121.379 119.950 -0.094 0.000 1.979 41 F HA 0.035 4.575 4.527 0.022 0.000 0.295 41 F C 1.994 177.721 175.800 -0.121 0.000 1.222 41 F CA 2.462 60.386 58.000 -0.127 0.000 1.165 41 F CB -0.038 38.895 39.000 -0.111 0.000 0.968 41 F HN 0.616 nan 8.300 nan 0.000 0.493 42 D N -2.292 117.927 120.400 -0.302 0.000 2.434 42 D HA 0.096 4.748 4.640 0.020 0.000 0.288 42 D C 0.734 176.923 176.300 -0.185 0.000 1.083 42 D CA -0.202 53.563 54.000 -0.391 0.000 0.903 42 D CB -0.274 40.108 40.800 -0.697 0.000 1.476 42 D HN 0.094 nan 8.370 nan 0.000 0.502 43 R N 1.472 121.903 120.500 -0.115 0.000 4.559 43 R HA 0.132 4.484 4.340 0.020 0.000 0.177 43 R C 0.900 177.179 176.300 -0.035 0.000 1.875 43 R CA -0.192 55.870 56.100 -0.063 0.000 1.509 43 R CB -0.014 30.266 30.300 -0.033 0.000 1.395 43 R HN 0.353 nan 8.270 nan 0.000 0.830 44 L N 0.632 121.829 121.223 -0.043 0.000 2.012 44 L HA -0.246 4.106 4.340 0.020 0.000 0.210 44 L C 2.411 179.275 176.870 -0.011 0.000 1.073 44 L CA 1.958 56.785 54.840 -0.022 0.000 0.748 44 L CB -0.436 41.608 42.059 -0.024 0.000 0.891 44 L HN 0.435 nan 8.230 nan 0.000 0.431 45 R N -0.462 120.029 120.500 -0.015 0.000 2.148 45 R HA -0.145 4.207 4.340 0.020 0.000 0.223 45 R C 2.306 178.602 176.300 -0.005 0.000 1.088 45 R CA 0.732 56.826 56.100 -0.009 0.000 0.985 45 R CB 0.060 30.353 30.300 -0.012 0.000 0.880 45 R HN 0.306 nan 8.270 nan 0.000 0.451 46 L N 1.049 122.266 121.223 -0.009 0.000 2.022 46 L HA -0.037 4.315 4.340 0.020 0.000 0.204 46 L C 2.185 179.057 176.870 0.004 0.000 1.076 46 L CA 1.224 56.060 54.840 -0.006 0.000 0.749 46 L CB -0.195 41.857 42.059 -0.012 0.000 0.903 46 L HN 0.227 nan 8.230 nan 0.000 0.439 47 I N -2.607 117.969 120.570 0.010 0.000 2.916 47 I HA -0.175 4.007 4.170 0.020 0.000 0.267 47 I C 2.242 178.381 176.117 0.038 0.000 1.263 47 I CA 0.762 62.079 61.300 0.027 0.000 1.471 47 I CB -0.726 37.296 38.000 0.037 0.000 1.089 47 I HN 0.484 nan 8.210 nan 0.000 0.468 48 Q N 2.348 122.162 119.800 0.025 0.000 2.016 48 Q HA -0.217 4.135 4.340 0.020 0.000 0.200 48 Q C 2.373 178.393 176.000 0.034 0.000 0.978 48 Q CA 1.813 57.632 55.803 0.026 0.000 0.833 48 Q CB -0.387 28.360 28.738 0.014 0.000 0.895 48 Q HN 0.573 nan 8.270 nan 0.000 0.427 49 R N -0.075 120.440 120.500 0.024 0.000 2.133 49 R HA -0.155 4.197 4.340 0.020 0.000 0.247 49 R C 2.330 178.653 176.300 0.039 0.000 1.151 49 R CA 1.577 57.691 56.100 0.023 0.000 0.971 49 R CB -0.273 30.032 30.300 0.009 0.000 0.866 49 R HN 0.293 nan 8.270 nan 0.000 0.447 50 I N -0.030 120.568 120.570 0.047 0.000 2.333 50 I HA -0.192 3.990 4.170 0.020 0.000 0.246 50 I C 2.273 178.523 176.117 0.221 0.000 1.106 50 I CA 1.506 62.849 61.300 0.072 0.000 1.411 50 I CB -0.354 37.659 38.000 0.021 0.000 1.082 50 I HN 0.324 nan 8.210 nan 0.000 0.420 51 T N -2.735 111.925 114.554 0.177 0.000 3.051 51 T HA -0.139 4.223 4.350 0.020 0.000 0.269 51 T C 1.082 175.847 174.700 0.109 0.000 1.127 51 T CA 1.299 63.495 62.100 0.159 0.000 1.107 51 T CB -0.634 68.273 68.868 0.066 0.000 0.898 51 T HN 0.292 nan 8.240 nan 0.000 0.517 52 D N 0.543 121.005 120.400 0.103 0.000 2.312 52 D HA 0.033 4.685 4.640 0.020 0.000 0.211 52 D C 2.283 178.640 176.300 0.095 0.000 0.964 52 D CA 0.303 54.345 54.000 0.071 0.000 0.877 52 D CB 0.102 40.932 40.800 0.050 0.000 0.924 52 D HN 0.171 nan 8.370 nan 0.000 0.515 53 R N 0.157 120.765 120.500 0.179 0.000 2.193 53 R HA 0.094 4.446 4.340 0.020 0.000 0.213 53 R C 0.386 176.802 176.300 0.194 0.000 1.055 53 R CA 0.094 56.332 56.100 0.230 0.000 0.995 53 R CB -0.554 29.954 30.300 0.345 0.000 0.893 53 R HN 0.279 nan 8.270 nan 0.000 0.459 54 L N 3.937 125.200 121.223 0.065 0.000 2.513 54 L HA 0.016 4.368 4.340 0.020 0.000 0.272 54 L C -0.840 176.002 176.870 -0.046 0.000 1.187 54 L CA -1.046 53.712 54.840 -0.136 0.000 0.895 54 L CB 0.182 42.098 42.059 -0.238 0.000 1.147 54 L HN -0.061 nan 8.230 nan 0.000 0.483 55 P HA -0.254 nan 4.420 nan 0.000 0.221 55 P C 0.210 177.502 177.300 -0.013 0.000 1.153 55 P CA 1.601 64.694 63.100 -0.011 0.000 0.858 55 P CB 0.192 31.883 31.700 -0.015 0.000 0.783 56 A N -0.855 121.948 122.820 -0.029 0.000 2.515 56 A HA 0.535 4.867 4.320 0.020 0.000 0.296 56 A C -0.500 177.071 177.584 -0.023 0.000 1.094 56 A CA -0.964 51.061 52.037 -0.020 0.000 0.718 56 A CB 1.221 20.210 19.000 -0.019 0.000 1.307 56 A HN 0.029 nan 8.150 nan 0.000 0.408 57 K N 0.619 121.012 120.400 -0.012 0.000 2.322 57 K HA 0.618 4.950 4.320 0.020 0.000 0.283 57 K C -0.272 176.320 176.600 -0.014 0.000 1.042 57 K CA 0.228 56.509 56.287 -0.009 0.000 0.958 57 K CB 1.057 33.556 32.500 -0.002 0.000 0.984 57 K HN 0.895 nan 8.250 nan 0.000 0.473 58 A N 4.498 127.308 122.820 -0.016 0.000 2.357 58 A HA 0.379 4.711 4.320 0.020 0.000 0.295 58 A C -2.513 175.066 177.584 -0.008 0.000 1.121 58 A CA -1.836 50.191 52.037 -0.017 0.000 0.742 58 A CB 0.738 19.719 19.000 -0.031 0.000 1.181 58 A HN 0.707 nan 8.150 nan 0.000 0.454 59 P HA -0.014 nan 4.420 nan 0.000 0.258 59 P C -0.439 176.863 177.300 0.004 0.000 1.187 59 P CA 0.091 63.192 63.100 0.002 0.000 0.767 59 P CB 0.495 32.198 31.700 0.004 0.000 0.770 60 L N 5.540 126.766 121.223 0.006 0.000 2.319 60 L HA 0.315 4.667 4.340 0.020 0.000 0.280 60 L C 0.017 176.894 176.870 0.012 0.000 1.099 60 L CA -0.221 54.625 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 0.353 nan 8.230 nan 0.000 0.442 61 L N 3.770 125.001 121.223 0.013 0.000 2.354 61 L HA 0.466 4.818 4.340 0.020 0.000 0.269 61 L C 0.016 176.894 176.870 0.014 0.000 1.005 61 L CA -0.757 54.094 54.840 0.019 0.000 0.819 61 L CB 2.425 44.498 42.059 0.023 0.000 1.311 61 L HN 0.548 nan 8.230 nan 0.000 0.423 62 E N 2.245 122.457 120.200 0.021 0.000 2.259 62 E HA 0.431 4.793 4.350 0.020 0.000 0.281 62 E C -1.500 175.045 176.600 -0.092 0.000 1.027 62 E CA -0.561 55.828 56.400 -0.017 0.000 0.838 62 E CB 1.285 30.996 29.700 0.019 0.000 1.066 62 E HN 0.347 nan 8.360 nan 0.000 0.401 63 L N 5.174 126.288 121.223 -0.181 0.000 2.555 63 L HA 0.310 4.662 4.340 0.020 0.000 0.264 63 L C -1.811 174.929 176.870 -0.217 0.000 0.972 63 L CA -0.502 54.190 54.840 -0.248 0.000 0.876 63 L CB 1.781 43.805 42.059 -0.058 0.000 1.216 63 L HN 0.469 nan 8.230 nan 0.000 0.415 64 D N 3.253 123.379 120.400 -0.457 0.000 2.373 64 D HA 0.235 4.887 4.640 0.020 0.000 0.227 64 D C 1.233 177.546 176.300 0.022 0.000 1.091 64 D CA -0.116 53.896 54.000 0.021 0.000 0.840 64 D CB 1.629 42.545 40.800 0.194 0.000 1.060 64 D HN 0.390 nan 8.370 nan 0.000 0.502 65 V N 2.240 122.128 119.914 -0.044 0.000 2.568 65 V HA -0.239 3.893 4.120 0.020 0.000 0.253 65 V C 1.612 177.713 176.094 0.011 0.000 1.072 65 V CA 1.442 63.749 62.300 0.011 0.000 1.084 65 V CB -0.883 30.951 31.823 0.018 0.000 0.676 65 V HN 0.557 nan 8.190 nan 0.000 0.469 66 Q N 0.941 120.691 119.800 -0.083 0.000 2.435 66 Q HA 0.073 4.425 4.340 0.020 0.000 0.207 66 Q C 0.983 176.977 176.000 -0.011 0.000 0.956 66 Q CA 0.472 56.150 55.803 -0.209 0.000 0.917 66 Q CB -0.081 28.483 28.738 -0.289 0.000 0.997 66 Q HN 0.808 nan 8.270 nan 0.000 0.497 67 N N 0.724 119.496 118.700 0.120 0.000 2.457 67 N HA 0.017 4.769 4.740 0.020 0.000 0.250 67 N C -0.266 175.325 175.510 0.134 0.000 0.982 67 N CA -0.083 53.057 53.050 0.149 0.000 0.941 67 N CB 1.008 39.648 38.487 0.253 0.000 1.120 67 N HN -0.067 nan 8.380 nan 0.000 0.505 68 E N 2.127 122.380 120.200 0.090 0.000 2.331 68 E HA -0.167 4.195 4.350 0.020 0.000 0.199 68 E C 0.885 177.511 176.600 0.043 0.000 1.008 68 E CA 1.204 57.652 56.400 0.081 0.000 0.843 68 E CB 0.214 29.956 29.700 0.071 0.000 0.761 68 E HN 0.699 nan 8.360 nan 0.000 0.507 69 E N -0.638 119.557 120.200 -0.010 0.000 2.076 69 E HA -0.118 4.244 4.350 0.020 0.000 0.190 69 E C 1.770 178.332 176.600 -0.063 0.000 0.979 69 E CA 0.648 57.004 56.400 -0.073 0.000 0.807 69 E CB -0.109 29.493 29.700 -0.162 0.000 0.761 69 E HN 0.405 nan 8.360 nan 0.000 0.454 70 H N 0.605 119.694 119.070 0.032 0.000 2.299 70 H HA -0.078 4.490 4.556 0.020 0.000 0.302 70 H C 2.275 177.626 175.328 0.037 0.000 1.078 70 H CA 0.913 56.983 56.048 0.036 0.000 1.323 70 H CB -0.152 29.639 29.762 0.049 0.000 1.381 70 H HN 0.061 nan 8.280 nan 0.000 0.498 71 L N 0.854 122.183 121.223 0.178 0.000 1.971 71 L HA -0.182 4.170 4.340 0.020 0.000 0.215 71 L C 2.837 179.752 176.870 0.075 0.000 1.072 71 L CA 1.906 56.814 54.840 0.113 0.000 0.758 71 L CB -1.373 40.752 42.059 0.109 0.000 0.889 71 L HN 0.224 nan 8.230 nan 0.000 0.433 72 A N -0.620 122.236 122.820 0.060 0.000 1.884 72 A HA -0.293 4.039 4.320 0.020 0.000 0.219 72 A C 2.453 180.058 177.584 0.035 0.000 1.197 72 A CA 2.827 54.887 52.037 0.038 0.000 0.637 72 A CB -1.153 17.862 19.000 0.026 0.000 0.827 72 A HN 0.597 nan 8.150 nan 0.000 0.450 73 S N -0.186 115.538 115.700 0.039 0.000 2.423 73 S HA -0.077 4.405 4.470 0.020 0.000 0.231 73 S C 1.816 176.444 174.600 0.046 0.000 1.014 73 S CA 1.016 59.239 58.200 0.038 0.000 0.965 73 S CB -0.761 62.463 63.200 0.041 0.000 0.785 73 S HN 0.464 nan 8.310 nan 0.000 0.495 74 L N 1.556 122.814 121.223 0.058 0.000 1.980 74 L HA -0.325 4.027 4.340 0.020 0.000 0.232 74 L C 3.028 179.915 176.870 0.029 0.000 1.092 74 L CA 2.244 57.113 54.840 0.048 0.000 0.808 74 L CB -1.218 40.868 42.059 0.046 0.000 0.908 74 L HN 0.491 nan 8.230 nan 0.000 0.442 75 A N -0.418 122.414 122.820 0.020 0.000 1.884 75 A HA -0.247 4.085 4.320 0.020 0.000 0.219 75 A C 2.247 179.841 177.584 0.016 0.000 1.197 75 A CA 2.260 54.304 52.037 0.012 0.000 0.637 75 A CB -1.602 17.403 19.000 0.009 0.000 0.827 75 A HN 0.652 nan 8.150 nan 0.000 0.450 76 G N -0.480 108.332 108.800 0.019 0.000 2.586 76 G HA2 -0.328 3.644 3.960 0.020 0.000 0.218 76 G HA3 -0.328 3.644 3.960 0.020 0.000 0.218 76 G C 1.720 176.632 174.900 0.019 0.000 1.216 76 G CA 1.267 46.378 45.100 0.018 0.000 0.786 76 G HN 0.631 nan 8.290 nan 0.000 0.583 77 R N -0.214 120.300 120.500 0.024 0.000 2.094 77 R HA -0.072 4.280 4.340 0.020 0.000 0.239 77 R C 2.669 178.980 176.300 0.019 0.000 1.137 77 R CA 1.389 57.504 56.100 0.024 0.000 0.943 77 R CB -1.066 29.254 30.300 0.032 0.000 0.850 77 R HN 0.271 nan 8.270 nan 0.000 0.433 78 V N 1.089 121.014 119.914 0.019 0.000 2.277 78 V HA -0.339 3.793 4.120 0.020 0.000 0.253 78 V C 2.256 178.357 176.094 0.012 0.000 1.067 78 V CA 2.453 64.762 62.300 0.014 0.000 1.047 78 V CB -0.783 31.047 31.823 0.012 0.000 0.649 78 V HN 0.482 nan 8.190 nan 0.000 0.447 79 T N -0.730 113.831 114.554 0.012 0.000 2.746 79 T HA -0.215 4.147 4.350 0.020 0.000 0.267 79 T C 1.956 176.662 174.700 0.010 0.000 1.039 79 T CA 1.647 63.754 62.100 0.011 0.000 1.142 79 T CB -0.280 68.596 68.868 0.012 0.000 0.866 79 T HN 0.640 nan 8.240 nan 0.000 0.444 80 E N 1.464 121.671 120.200 0.011 0.000 2.106 80 E HA -0.071 4.291 4.350 0.020 0.000 0.192 80 E C 2.363 178.968 176.600 0.009 0.000 0.984 80 E CA 1.189 57.595 56.400 0.010 0.000 0.806 80 E CB -0.263 29.443 29.700 0.011 0.000 0.750 80 E HN 0.451 nan 8.360 nan 0.000 0.458 81 A N 1.704 124.530 122.820 0.010 0.000 1.902 81 A HA -0.137 4.195 4.320 0.020 0.000 0.217 81 A C 2.328 179.916 177.584 0.007 0.000 1.181 81 A CA 1.894 53.936 52.037 0.009 0.000 0.623 81 A CB -0.660 18.346 19.000 0.009 0.000 0.818 81 A HN 0.478 nan 8.150 nan 0.000 0.443 82 I N -4.692 115.883 120.570 0.007 0.000 2.628 82 I HA 0.526 4.708 4.170 0.020 0.000 0.255 82 I C 1.067 177.188 176.117 0.006 0.000 1.119 82 I CA 0.518 61.822 61.300 0.006 0.000 1.448 82 I CB -0.391 37.613 38.000 0.006 0.000 1.133 82 I HN 0.455 nan 8.210 nan 0.000 0.438 83 G N 0.957 109.761 108.800 0.007 0.000 2.351 83 G HA2 0.377 4.349 3.960 0.020 0.000 0.353 83 G HA3 0.377 4.349 3.960 0.020 0.000 0.353 83 G C -1.325 173.580 174.900 0.007 0.000 1.358 83 G CA -0.455 44.649 45.100 0.007 0.000 0.995 83 G HN 0.575 nan 8.290 nan 0.000 0.611 84 A N -0.293 122.531 122.820 0.007 0.000 2.320 84 A HA 0.860 5.192 4.320 0.020 0.000 0.287 84 A C 1.474 179.062 177.584 0.007 0.000 1.181 84 A CA 1.615 53.656 52.037 0.007 0.000 0.831 84 A CB 0.427 19.431 19.000 0.007 0.000 1.102 84 A HN 2.902 nan 8.150 nan 0.000 0.513 85 G N 2.607 111.412 108.800 0.008 0.000 2.493 85 G HA2 -0.220 3.752 3.960 0.020 0.000 0.206 85 G HA3 -0.220 3.752 3.960 0.020 0.000 0.206 85 G C 0.224 175.129 174.900 0.008 0.000 1.109 85 G CA -0.075 45.030 45.100 0.008 0.000 0.689 85 G HN 0.780 nan 8.290 nan 0.000 0.516 86 N N 1.900 120.605 118.700 0.008 0.000 2.492 86 N HA 0.489 5.241 4.740 0.020 0.000 0.260 86 N C 0.107 175.623 175.510 0.010 0.000 1.215 86 N CA 0.658 53.713 53.050 0.008 0.000 0.923 86 N CB 1.205 39.696 38.487 0.007 0.000 1.092 86 N HN 0.604 nan 8.380 nan 0.000 0.448 87 K N 0.535 120.941 120.400 0.010 0.000 2.378 87 K HA 0.529 4.861 4.320 0.020 0.000 0.244 87 K C -0.316 176.288 176.600 0.008 0.000 1.039 87 K CA -0.728 55.566 56.287 0.012 0.000 0.863 87 K CB 1.694 34.205 32.500 0.017 0.000 1.326 87 K HN 0.239 nan 8.250 nan 0.000 0.460 88 L N 1.647 122.874 121.223 0.006 0.000 2.371 88 L HA 0.153 4.505 4.340 0.020 0.000 0.272 88 L C 0.256 177.127 176.870 0.002 0.000 1.124 88 L CA 0.034 54.875 54.840 0.002 0.000 0.816 88 L CB 0.861 42.917 42.059 -0.004 0.000 1.129 88 L HN 0.714 nan 8.230 nan 0.000 0.448 89 D N 1.495 121.897 120.400 0.003 0.000 2.392 89 D HA 0.192 4.844 4.640 0.020 0.000 0.206 89 D C 0.564 176.867 176.300 0.004 0.000 1.046 89 D CA 0.386 54.388 54.000 0.003 0.000 0.865 89 D CB 1.383 42.185 40.800 0.003 0.000 0.969 89 D HN 0.668 nan 8.370 nan 0.000 0.509 90 G N -0.328 108.476 108.800 0.006 0.000 2.660 90 G HA2 0.508 4.480 3.960 0.020 0.000 0.290 90 G HA3 0.508 4.480 3.960 0.020 0.000 0.290 90 G C -1.758 173.151 174.900 0.014 0.000 1.432 90 G CA -0.383 44.724 45.100 0.013 0.000 0.807 90 G HN -0.078 nan 8.290 nan 0.000 0.485 91 V N -0.061 119.869 119.914 0.028 0.000 2.711 91 V HA 0.528 4.660 4.120 0.020 0.000 0.304 91 V C -0.723 175.425 176.094 0.089 0.000 1.097 91 V CA -0.644 61.680 62.300 0.041 0.000 0.906 91 V CB 1.895 33.725 31.823 0.011 0.000 1.015 91 V HN 0.696 nan 8.190 nan 0.000 0.427 92 V N 4.139 124.112 119.914 0.098 0.000 2.350 92 V HA 0.365 4.497 4.120 0.020 0.000 0.285 92 V C -0.017 176.176 176.094 0.165 0.000 1.014 92 V CA -0.544 61.831 62.300 0.126 0.000 0.831 92 V CB 1.301 33.169 31.823 0.076 0.000 1.000 92 V HN 0.927 nan 8.190 nan 0.000 0.433 93 H N 4.122 123.273 119.070 0.136 0.000 2.788 93 H HA 0.254 4.822 4.556 0.019 0.000 0.254 93 H C 0.250 175.626 175.328 0.079 0.000 1.541 93 H CA -0.008 56.125 56.048 0.141 0.000 1.295 93 H CB 0.924 30.877 29.762 0.319 0.000 1.592 93 H HN 0.596 nan 8.280 nan 0.000 0.545 94 S N 6.348 121.978 115.700 -0.117 0.000 3.548 94 S HA 0.313 4.795 4.470 0.020 0.000 0.195 94 S C -0.108 174.363 174.600 -0.215 0.000 1.432 94 S CA -0.621 57.516 58.200 -0.106 0.000 1.087 94 S CB -0.956 62.234 63.200 -0.017 0.000 1.337 94 S HN 0.542 nan 8.310 nan 0.000 0.505 95 I N 1.673 121.980 120.570 -0.439 0.000 2.465 95 I HA 0.668 4.850 4.170 0.020 0.000 0.291 95 I C 0.317 176.338 176.117 -0.160 0.000 1.014 95 I CA -0.669 60.410 61.300 -0.368 0.000 1.093 95 I CB 2.277 39.928 38.000 -0.582 0.000 1.267 95 I HN 0.458 nan 8.210 nan 0.000 0.431 96 G N 5.529 114.297 108.800 -0.054 0.000 2.728 96 G HA2 0.592 4.564 3.960 0.020 0.000 0.294 96 G HA3 0.592 4.564 3.960 0.020 0.000 0.294 96 G C -1.988 172.961 174.900 0.081 0.000 1.398 96 G CA -0.322 44.793 45.100 0.025 0.000 1.183 96 G HN 0.339 nan 8.290 nan 0.000 0.578 97 F N 2.490 122.394 119.950 -0.078 0.000 2.613 97 F HA 0.926 5.465 4.527 0.020 0.000 0.310 97 F C -1.002 174.754 175.800 -0.074 0.000 1.085 97 F CA -1.563 56.387 58.000 -0.084 0.000 0.945 97 F CB 2.741 41.676 39.000 -0.108 0.000 1.298 97 F HN 0.593 nan 8.300 nan 0.000 0.455 98 M N 6.116 124.881 119.600 -1.392 0.000 2.362 98 M HA 0.380 4.872 4.480 0.020 0.000 0.242 98 M C -3.067 172.600 176.300 -1.054 0.000 0.995 98 M CA -1.255 53.427 55.300 -1.030 0.000 0.904 98 M CB 1.254 33.572 32.600 -0.469 0.000 2.202 98 M HN 0.244 nan 8.290 nan 0.000 0.464 99 P HA 0.198 nan 4.420 nan 0.000 0.268 99 P C 0.093 177.266 177.300 -0.211 0.000 1.205 99 P CA -0.139 62.742 63.100 -0.366 0.000 0.771 99 P CB 0.618 32.243 31.700 -0.125 0.000 0.858 100 Q N 0.741 120.473 119.800 -0.114 0.000 2.404 100 Q HA -0.224 4.128 4.340 0.020 0.000 0.214 100 Q C 1.747 177.729 176.000 -0.031 0.000 0.992 100 Q CA 1.841 57.608 55.803 -0.060 0.000 0.899 100 Q CB -0.815 27.911 28.738 -0.021 0.000 0.921 100 Q HN 0.564 nan 8.270 nan 0.000 0.453 101 T N -0.836 113.693 114.554 -0.041 0.000 2.867 101 T HA -0.053 4.309 4.350 0.020 0.000 0.268 101 T C 1.478 176.191 174.700 0.021 0.000 1.057 101 T CA 1.461 63.551 62.100 -0.017 0.000 1.136 101 T CB -0.067 68.775 68.868 -0.043 0.000 0.874 101 T HN 0.455 nan 8.240 nan 0.000 0.466 102 G N 0.064 108.868 108.800 0.007 0.000 3.159 102 G HA2 0.427 4.399 3.960 0.020 0.000 0.232 102 G HA3 0.427 4.399 3.960 0.020 0.000 0.232 102 G C 0.136 175.139 174.900 0.171 0.000 1.116 102 G CA -0.366 44.840 45.100 0.177 0.000 0.767 102 G HN 0.530 nan 8.290 nan 0.000 0.547 103 M N 0.489 120.111 119.600 0.037 0.000 2.327 103 M HA 0.566 5.058 4.480 0.020 0.000 0.298 103 M C 0.346 176.653 176.300 0.012 0.000 1.065 103 M CA 0.591 55.890 55.300 -0.003 0.000 0.916 103 M CB 1.706 34.239 32.600 -0.112 0.000 1.630 103 M HN 0.433 nan 8.290 nan 0.000 0.442 104 G N 3.504 112.326 108.800 0.036 0.000 2.594 104 G HA2 -0.191 3.781 3.960 0.020 0.000 0.217 104 G HA3 -0.191 3.781 3.960 0.020 0.000 0.217 104 G C 0.072 174.998 174.900 0.043 0.000 1.163 104 G CA -0.068 45.052 45.100 0.033 0.000 1.074 104 G HN 0.750 nan 8.290 nan 0.000 0.589 105 I N 2.167 122.758 120.570 0.035 0.000 2.761 105 I HA 0.107 4.289 4.170 0.020 0.000 0.261 105 I C 0.954 177.100 176.117 0.047 0.000 1.198 105 I CA 1.072 62.394 61.300 0.036 0.000 1.482 105 I CB -0.962 37.055 38.000 0.028 0.000 1.100 105 I HN 0.473 nan 8.210 nan 0.000 0.445 106 N N 1.960 120.693 118.700 0.054 0.000 2.520 106 N HA 0.170 4.922 4.740 0.020 0.000 0.273 106 N C -2.434 173.137 175.510 0.102 0.000 1.155 106 N CA -1.117 51.974 53.050 0.068 0.000 0.967 106 N CB 0.747 39.270 38.487 0.060 0.000 1.092 106 N HN -0.037 nan 8.380 nan 0.000 0.457 107 P HA -0.014 nan 4.420 nan 0.000 0.270 107 P C 0.155 177.596 177.300 0.235 0.000 1.221 107 P CA -0.055 63.133 63.100 0.146 0.000 0.788 107 P CB 0.333 32.116 31.700 0.139 0.000 0.904 108 F N 0.821 120.800 119.950 0.048 0.000 2.128 108 F HA -0.078 4.462 4.527 0.021 0.000 0.295 108 F C 1.888 177.955 175.800 0.446 0.000 1.100 108 F CA 1.418 59.469 58.000 0.086 0.000 1.260 108 F CB -0.516 38.314 39.000 -0.283 0.000 1.009 108 F HN 0.143 nan 8.300 nan 0.000 0.476 109 F N 0.974 121.087 119.950 0.271 0.000 2.269 109 F HA -0.159 4.379 4.527 0.020 0.000 0.301 109 F C 2.313 178.183 175.800 0.117 0.000 1.082 109 F CA 1.032 59.144 58.000 0.186 0.000 1.360 109 F CB -1.070 38.030 39.000 0.167 0.000 1.041 109 F HN 0.078 nan 8.300 nan 0.000 0.512 110 D N 0.116 120.694 120.400 0.296 0.000 2.162 110 D HA 0.011 4.663 4.640 0.020 0.000 0.203 110 D C 1.251 177.588 176.300 0.062 0.000 0.967 110 D CA 0.704 54.795 54.000 0.152 0.000 0.840 110 D CB -0.437 40.439 40.800 0.126 0.000 0.972 110 D HN 0.081 nan 8.370 nan 0.000 0.482 111 A N 3.527 126.382 122.820 0.059 0.000 2.550 111 A HA 0.100 4.432 4.320 0.020 0.000 0.263 111 A C -1.982 175.437 177.584 -0.276 0.000 1.065 111 A CA -0.558 51.402 52.037 -0.129 0.000 0.786 111 A CB -0.303 18.562 19.000 -0.223 0.000 0.985 111 A HN 0.043 nan 8.150 nan 0.000 0.518 112 P HA 0.040 nan 4.420 nan 0.000 0.277 112 P C 0.263 177.424 177.300 -0.232 0.000 1.240 112 P CA -0.208 62.793 63.100 -0.165 0.000 0.798 112 P CB 0.563 32.210 31.700 -0.089 0.000 0.979 113 Y N 2.383 122.518 120.300 -0.275 0.000 2.315 113 Y HA -0.196 4.365 4.550 0.018 0.000 0.288 113 Y C 2.531 178.318 175.900 -0.188 0.000 1.154 113 Y CA 2.137 60.073 58.100 -0.273 0.000 1.229 113 Y CB -0.943 37.394 38.460 -0.206 0.000 0.980 113 Y HN 0.474 nan 8.280 nan 0.000 0.540 114 A N -0.296 122.437 122.820 -0.146 0.000 1.978 114 A HA -0.215 4.117 4.320 0.020 0.000 0.220 114 A C 1.696 179.165 177.584 -0.192 0.000 1.170 114 A CA 2.263 54.217 52.037 -0.138 0.000 0.636 114 A CB -0.690 18.277 19.000 -0.056 0.000 0.810 114 A HN 0.578 nan 8.150 nan 0.000 0.448 115 D N -1.012 119.254 120.400 -0.223 0.000 2.269 115 D HA 0.037 4.689 4.640 0.020 0.000 0.220 115 D C 1.915 178.041 176.300 -0.289 0.000 0.962 115 D CA 0.918 54.804 54.000 -0.189 0.000 0.884 115 D CB -0.157 40.544 40.800 -0.166 0.000 1.023 115 D HN 0.138 nan 8.370 nan 0.000 0.484 116 V N 0.737 120.374 119.914 -0.462 0.000 2.250 116 V HA -0.309 3.823 4.120 0.020 0.000 0.250 116 V C 2.407 178.217 176.094 -0.474 0.000 1.060 116 V CA 2.074 64.054 62.300 -0.533 0.000 1.030 116 V CB -0.796 30.532 31.823 -0.826 0.000 0.643 116 V HN 0.220 nan 8.190 nan 0.000 0.445 117 S N -1.264 113.974 115.700 -0.771 0.000 2.399 117 S HA -0.216 4.266 4.470 0.020 0.000 0.231 117 S C 2.062 176.545 174.600 -0.195 0.000 1.022 117 S CA 1.503 59.337 58.200 -0.610 0.000 0.983 117 S CB -0.273 62.425 63.200 -0.837 0.000 0.803 117 S HN 0.563 nan 8.310 nan 0.000 0.480 118 K N -0.123 120.202 120.400 -0.125 0.000 2.211 118 K HA -0.028 4.304 4.320 0.020 0.000 0.203 118 K C 2.102 178.804 176.600 0.170 0.000 1.050 118 K CA 1.017 57.340 56.287 0.061 0.000 0.945 118 K CB -0.456 32.125 32.500 0.136 0.000 0.732 118 K HN 0.486 nan 8.250 nan 0.000 0.451 119 G N 1.065 109.894 108.800 0.049 0.000 2.408 119 G HA2 -0.148 3.824 3.960 0.020 0.000 0.213 119 G HA3 -0.148 3.824 3.960 0.020 0.000 0.213 119 G C 1.432 176.380 174.900 0.080 0.000 1.177 119 G CA 0.079 45.204 45.100 0.043 0.000 0.802 119 G HN 0.122 nan 8.290 nan 0.000 0.533 120 I N -0.012 120.581 120.570 0.038 0.000 2.700 120 I HA -0.132 4.050 4.170 0.020 0.000 0.261 120 I C 2.282 178.498 176.117 0.166 0.000 1.219 120 I CA 0.985 62.337 61.300 0.087 0.000 1.463 120 I CB -0.213 37.816 38.000 0.049 0.000 1.092 120 I HN 0.330 nan 8.210 nan 0.000 0.452 121 H N 0.653 119.743 119.070 0.032 0.000 2.399 121 H HA 0.047 4.615 4.556 0.020 0.000 0.300 121 H C 2.369 177.771 175.328 0.123 0.000 1.048 121 H CA 0.922 56.986 56.048 0.028 0.000 1.370 121 H CB 0.432 30.150 29.762 -0.073 0.000 1.428 121 H HN 0.184 nan 8.280 nan 0.000 0.534 122 I N -0.261 120.439 120.570 0.216 0.000 2.584 122 I HA -0.135 4.047 4.170 0.020 0.000 0.255 122 I C 2.089 178.328 176.117 0.203 0.000 1.145 122 I CA 0.470 61.847 61.300 0.129 0.000 1.462 122 I CB 0.106 38.130 38.000 0.041 0.000 1.102 122 I HN 0.201 nan 8.210 nan 0.000 0.433 123 S N 0.784 116.607 115.700 0.205 0.000 2.339 123 S HA 0.089 4.571 4.470 0.020 0.000 0.213 123 S C 2.118 176.860 174.600 0.237 0.000 1.033 123 S CA 0.966 59.287 58.200 0.201 0.000 0.950 123 S CB -0.259 63.010 63.200 0.116 0.000 0.893 123 S HN 0.434 nan 8.310 nan 0.000 0.492 124 A N 0.820 123.760 122.820 0.199 0.000 1.831 124 A HA 0.055 4.387 4.320 0.020 0.000 0.213 124 A C 1.969 179.677 177.584 0.208 0.000 1.223 124 A CA 1.267 53.410 52.037 0.177 0.000 0.604 124 A CB -1.380 17.714 19.000 0.157 0.000 0.878 124 A HN 0.478 nan 8.150 nan 0.000 0.450 125 Y N 2.240 122.604 120.300 0.108 0.000 2.081 125 Y HA -0.302 4.259 4.550 0.020 0.000 0.280 125 Y C 2.936 178.898 175.900 0.104 0.000 1.163 125 Y CA 2.492 60.644 58.100 0.087 0.000 1.135 125 Y CB -0.529 37.962 38.460 0.052 0.000 0.970 125 Y HN 0.441 nan 8.280 nan 0.000 0.498 126 S N -0.753 115.204 115.700 0.428 0.000 2.423 126 S HA -0.365 4.117 4.470 0.020 0.000 0.238 126 S C 1.931 176.529 174.600 -0.004 0.000 1.028 126 S CA 1.545 59.925 58.200 0.300 0.000 1.000 126 S CB -1.495 61.934 63.200 0.383 0.000 0.797 126 S HN 0.660 nan 8.310 nan 0.000 0.487 127 Y N 2.841 122.913 120.300 -0.381 0.000 2.128 127 Y HA -0.033 4.530 4.550 0.022 0.000 0.284 127 Y C 2.701 178.401 175.900 -0.334 0.000 1.154 127 Y CA 0.790 58.506 58.100 -0.641 0.000 1.149 127 Y CB -1.237 36.917 38.460 -0.509 0.000 0.976 127 Y HN 0.350 nan 8.280 nan 0.000 0.505 128 A N -0.230 122.385 122.820 -0.341 0.000 1.841 128 A HA -0.232 4.100 4.320 0.020 0.000 0.216 128 A C 2.448 179.807 177.584 -0.375 0.000 1.199 128 A CA 2.777 54.565 52.037 -0.415 0.000 0.621 128 A CB -1.456 17.249 19.000 -0.492 0.000 0.835 128 A HN 0.556 nan 8.150 nan 0.000 0.445 129 S N -0.674 114.809 115.700 -0.362 0.000 2.440 129 S HA -0.205 4.277 4.470 0.020 0.000 0.238 129 S C 1.902 176.449 174.600 -0.088 0.000 1.010 129 S CA 1.780 59.889 58.200 -0.151 0.000 0.972 129 S CB -0.471 62.772 63.200 0.072 0.000 0.774 129 S HN 0.555 nan 8.310 nan 0.000 0.501 130 M N 1.201 120.730 119.600 -0.119 0.000 2.287 130 M HA 0.187 4.679 4.480 0.020 0.000 0.266 130 M C 2.279 178.478 176.300 -0.168 0.000 1.079 130 M CA 1.128 56.377 55.300 -0.086 0.000 1.146 130 M CB -0.284 32.302 32.600 -0.023 0.000 1.374 130 M HN 0.429 nan 8.290 nan 0.000 0.435 131 A N 0.334 122.977 122.820 -0.295 0.000 1.969 131 A HA -0.178 4.154 4.320 0.020 0.000 0.218 131 A C 2.049 179.480 177.584 -0.256 0.000 1.169 131 A CA 1.800 53.639 52.037 -0.329 0.000 0.635 131 A CB -0.571 18.159 19.000 -0.450 0.000 0.810 131 A HN 0.541 nan 8.150 nan 0.000 0.445 132 K N -0.169 120.104 120.400 -0.211 0.000 1.985 132 K HA -0.063 4.269 4.320 0.020 0.000 0.210 132 K C 2.155 178.688 176.600 -0.112 0.000 1.047 132 K CA 1.295 57.491 56.287 -0.152 0.000 0.932 132 K CB -0.365 32.066 32.500 -0.115 0.000 0.716 132 K HN 0.315 nan 8.250 nan 0.000 0.439 133 A N 0.683 123.456 122.820 -0.079 0.000 1.972 133 A HA -0.078 4.254 4.320 0.020 0.000 0.219 133 A C 2.001 179.552 177.584 -0.055 0.000 1.169 133 A CA 1.325 53.337 52.037 -0.042 0.000 0.635 133 A CB -0.358 18.638 19.000 -0.008 0.000 0.810 133 A HN 0.350 nan 8.150 nan 0.000 0.446 134 L N -1.631 119.539 121.223 -0.088 0.000 2.408 134 L HA 0.091 4.443 4.340 0.020 0.000 0.215 134 L C 2.182 178.971 176.870 -0.134 0.000 1.081 134 L CA -0.083 54.705 54.840 -0.087 0.000 0.840 134 L CB -0.303 41.713 42.059 -0.072 0.000 1.002 134 L HN 0.287 nan 8.230 nan 0.000 0.468 135 L N 1.507 122.589 121.223 -0.235 0.000 2.010 135 L HA -0.188 4.164 4.340 0.020 0.000 0.219 135 L C -0.373 176.296 176.870 -0.334 0.000 1.077 135 L CA 2.507 57.099 54.840 -0.414 0.000 0.773 135 L CB -1.638 40.001 42.059 -0.700 0.000 0.892 135 L HN 0.074 nan 8.230 nan 0.000 0.436 136 P HA -0.183 nan 4.420 nan 0.000 0.216 136 P C 1.434 178.779 177.300 0.076 0.000 1.154 136 P CA 1.994 65.140 63.100 0.077 0.000 0.865 136 P CB -0.254 31.487 31.700 0.069 0.000 0.789 137 I N -6.111 114.467 120.570 0.013 0.000 3.812 137 I HA 0.236 4.418 4.170 0.020 0.000 0.319 137 I C 0.266 176.391 176.117 0.014 0.000 1.353 137 I CA 0.063 61.376 61.300 0.021 0.000 1.170 137 I CB -0.726 37.280 38.000 0.010 0.000 1.057 137 I HN -0.176 nan 8.210 nan 0.000 0.411 138 M N 1.514 121.123 119.600 0.015 0.000 2.268 138 M HA 0.351 4.843 4.480 0.020 0.000 0.344 138 M C -0.471 175.858 176.300 0.049 0.000 1.106 138 M CA -0.256 55.050 55.300 0.010 0.000 1.010 138 M CB 1.542 34.121 32.600 -0.035 0.000 1.649 138 M HN 0.150 nan 8.290 nan 0.000 0.443 139 N N 3.681 122.400 118.700 0.031 0.000 2.482 139 N HA 0.266 5.018 4.740 0.020 0.000 0.260 139 N C -2.411 173.121 175.510 0.037 0.000 1.236 139 N CA -0.682 52.388 53.050 0.032 0.000 0.938 139 N CB 0.466 38.961 38.487 0.015 0.000 1.128 139 N HN 0.353 nan 8.380 nan 0.000 0.448 140 P HA 0.091 nan 4.420 nan 0.000 0.271 140 P C 0.460 177.766 177.300 0.010 0.000 1.216 140 P CA 0.190 63.311 63.100 0.034 0.000 0.776 140 P CB 0.927 32.641 31.700 0.023 0.000 0.881 141 G N 1.259 110.062 108.800 0.006 0.000 2.194 141 G HA2 -0.149 3.823 3.960 0.020 0.000 0.236 141 G HA3 -0.149 3.823 3.960 0.020 0.000 0.236 141 G C 0.524 175.417 174.900 -0.012 0.000 0.987 141 G CA -0.130 44.962 45.100 -0.014 0.000 0.635 141 G HN 0.886 nan 8.290 nan 0.000 0.520 142 G N -0.355 108.445 108.800 0.001 0.000 2.634 142 G HA2 0.555 4.527 3.960 0.020 0.000 0.255 142 G HA3 0.555 4.527 3.960 0.020 0.000 0.255 142 G C 0.003 174.904 174.900 0.002 0.000 1.205 142 G CA 0.920 46.020 45.100 -0.000 0.000 0.884 142 G HN 1.234 nan 8.290 nan 0.000 0.549 143 S N -1.106 114.598 115.700 0.007 0.000 2.547 143 S HA 0.624 5.106 4.470 0.020 0.000 0.281 143 S C -0.812 173.805 174.600 0.029 0.000 1.118 143 S CA -0.704 57.508 58.200 0.020 0.000 0.947 143 S CB 0.927 64.144 63.200 0.029 0.000 1.053 143 S HN 0.438 nan 8.310 nan 0.000 0.482 144 I N 3.761 124.358 120.570 0.044 0.000 2.418 144 I HA 0.575 4.757 4.170 0.020 0.000 0.287 144 I C -0.755 175.467 176.117 0.176 0.000 1.008 144 I CA -0.880 60.466 61.300 0.077 0.000 1.104 144 I CB 1.902 39.899 38.000 -0.006 0.000 1.264 144 I HN 0.375 nan 8.210 nan 0.000 0.438 145 V N 5.926 125.957 119.914 0.195 0.000 2.577 145 V HA 0.883 5.015 4.120 0.020 0.000 0.303 145 V C -0.251 175.943 176.094 0.166 0.000 1.042 145 V CA 0.023 62.422 62.300 0.165 0.000 0.872 145 V CB 1.667 33.544 31.823 0.090 0.000 0.998 145 V HN 0.801 nan 8.190 nan 0.000 0.423 146 G N 6.384 115.194 108.800 0.017 0.000 2.454 146 G HA2 0.619 4.591 3.960 0.020 0.000 0.329 146 G HA3 0.619 4.591 3.960 0.020 0.000 0.329 146 G C -0.577 174.282 174.900 -0.069 0.000 1.177 146 G CA -1.035 44.034 45.100 -0.051 0.000 0.951 146 G HN 0.611 nan 8.290 nan 0.000 0.485 147 M N 1.020 120.623 119.600 0.005 0.000 2.241 147 M HA 0.410 4.902 4.480 0.020 0.000 0.335 147 M C -0.550 175.758 176.300 0.014 0.000 1.122 147 M CA -0.388 54.924 55.300 0.020 0.000 1.164 147 M CB 1.274 33.911 32.600 0.061 0.000 1.459 147 M HN 0.567 nan 8.290 nan 0.000 0.461 148 D N 0.298 120.720 120.400 0.036 0.000 2.579 148 D HA 0.538 5.190 4.640 0.020 0.000 0.257 148 D C -2.000 174.401 176.300 0.167 0.000 1.176 148 D CA -0.401 53.638 54.000 0.064 0.000 0.914 148 D CB 1.787 42.556 40.800 -0.052 0.000 1.431 148 D HN 0.420 nan 8.370 nan 0.000 0.454 149 F N 1.659 121.634 119.950 0.042 0.000 3.050 149 F HA 0.221 4.764 4.527 0.027 0.000 0.382 149 F C -0.616 175.211 175.800 0.045 0.000 1.246 149 F CA -0.741 57.266 58.000 0.012 0.000 1.217 149 F CB 0.477 39.473 39.000 -0.006 0.000 1.795 149 F HN 0.306 nan 8.300 nan 0.000 0.622 150 D N 5.006 125.343 120.400 -0.105 0.000 8.267 150 D HA -0.175 4.477 4.640 0.020 0.000 0.138 150 D C -1.963 174.373 176.300 0.060 0.000 1.262 150 D CA 0.383 54.375 54.000 -0.014 0.000 0.885 150 D CB 0.764 41.528 40.800 -0.060 0.000 1.723 150 D HN 0.256 nan 8.370 nan 0.000 0.984 151 P HA 0.051 nan 4.420 nan 0.000 0.255 151 P C 0.825 178.180 177.300 0.091 0.000 1.248 151 P CA -0.107 63.086 63.100 0.154 0.000 0.807 151 P CB 0.510 32.310 31.700 0.167 0.000 1.150 152 S N 0.392 116.130 115.700 0.064 0.000 2.374 152 S HA -0.147 4.335 4.470 0.020 0.000 0.227 152 S C 0.977 175.587 174.600 0.017 0.000 1.037 152 S CA 1.140 59.363 58.200 0.038 0.000 1.024 152 S CB -0.604 62.609 63.200 0.023 0.000 0.861 152 S HN 0.310 nan 8.310 nan 0.000 0.456 153 R N 0.783 121.289 120.500 0.010 0.000 2.599 153 R HA 0.713 5.065 4.340 0.020 0.000 0.295 153 R C -0.986 175.314 176.300 -0.001 0.000 0.963 153 R CA -0.633 55.461 56.100 -0.009 0.000 0.883 153 R CB 1.433 31.716 30.300 -0.028 0.000 1.171 153 R HN 0.139 nan 8.270 nan 0.000 0.450 154 A N 5.304 128.103 122.820 -0.036 0.000 2.492 154 A HA 0.341 4.673 4.320 0.020 0.000 0.254 154 A C 0.408 177.964 177.584 -0.046 0.000 1.091 154 A CA -0.240 51.757 52.037 -0.066 0.000 0.768 154 A CB 0.071 18.982 19.000 -0.148 0.000 1.028 154 A HN 0.829 nan 8.150 nan 0.000 0.498 155 M N 3.079 122.674 119.600 -0.008 0.000 2.602 155 M HA 0.692 5.184 4.480 0.020 0.000 0.312 155 M C -2.803 173.496 176.300 -0.003 0.000 1.181 155 M CA -2.143 53.166 55.300 0.016 0.000 0.910 155 M CB 2.008 34.658 32.600 0.084 0.000 1.723 155 M HN 0.374 nan 8.290 nan 0.000 0.459 156 P HA 0.269 nan 4.420 nan 0.000 0.271 156 P C 0.282 177.602 177.300 0.033 0.000 1.218 156 P CA 0.792 63.883 63.100 -0.015 0.000 0.780 156 P CB 1.379 33.072 31.700 -0.011 0.000 0.901 157 A N 2.228 125.067 122.820 0.032 0.000 2.097 157 A HA -0.347 3.985 4.320 0.020 0.000 0.229 157 A C 1.618 179.271 177.584 0.115 0.000 0.571 157 A CA 1.352 53.430 52.037 0.067 0.000 1.156 157 A CB -3.027 16.010 19.000 0.063 0.000 1.413 157 A HN 0.510 nan 8.150 nan 0.000 0.705 158 Y N 1.847 122.126 120.300 -0.035 0.000 2.315 158 Y HA -0.134 4.426 4.550 0.017 0.000 0.288 158 Y C 1.658 177.562 175.900 0.006 0.000 1.154 158 Y CA 1.713 59.788 58.100 -0.041 0.000 1.229 158 Y CB -0.337 38.104 38.460 -0.031 0.000 0.980 158 Y HN 0.702 nan 8.280 nan 0.000 0.540 159 N N -1.131 117.610 118.700 0.070 0.000 1.060 159 N HA -0.385 4.367 4.740 0.020 0.000 0.145 159 N C 1.038 176.606 175.510 0.097 0.000 0.398 159 N CA 2.332 55.410 53.050 0.046 0.000 0.963 159 N CB -1.648 36.984 38.487 0.242 0.000 1.550 159 N HN 0.488 nan 8.380 nan 0.000 0.474 160 W N 0.066 121.527 121.300 0.268 0.000 2.421 160 W HA 0.046 4.720 4.660 0.024 0.000 0.270 160 W C 2.501 178.984 176.519 -0.060 0.000 1.233 160 W CA 0.724 58.129 57.345 0.101 0.000 1.226 160 W CB -0.316 29.103 29.460 -0.069 0.000 1.121 160 W HN 0.387 nan 8.180 nan 0.000 0.579 161 M N 0.158 119.714 119.600 -0.074 0.000 2.394 161 M HA -0.055 4.437 4.480 0.020 0.000 0.264 161 M C 1.691 177.774 176.300 -0.362 0.000 1.073 161 M CA 1.783 56.873 55.300 -0.351 0.000 1.111 161 M CB -0.849 31.311 32.600 -0.733 0.000 1.401 161 M HN -0.206 nan 8.290 nan 0.000 0.448 162 T N -0.409 114.035 114.554 -0.182 0.000 2.701 162 T HA -0.069 4.293 4.350 0.020 0.000 0.263 162 T C 1.846 176.629 174.700 0.139 0.000 1.040 162 T CA 1.705 63.906 62.100 0.169 0.000 1.147 162 T CB -0.683 68.332 68.868 0.246 0.000 0.865 162 T HN 0.232 nan 8.240 nan 0.000 0.426 163 V N 2.111 122.102 119.914 0.127 0.000 2.324 163 V HA -0.211 3.921 4.120 0.020 0.000 0.250 163 V C 2.935 179.135 176.094 0.177 0.000 1.060 163 V CA 1.794 64.200 62.300 0.177 0.000 1.042 163 V CB -1.288 30.703 31.823 0.280 0.000 0.650 163 V HN 0.566 nan 8.190 nan 0.000 0.450 164 A N -0.762 122.147 122.820 0.148 0.000 2.014 164 A HA -0.162 4.170 4.320 0.020 0.000 0.218 164 A C 2.204 179.853 177.584 0.108 0.000 1.163 164 A CA 1.767 53.876 52.037 0.120 0.000 0.652 164 A CB -0.355 18.690 19.000 0.075 0.000 0.808 164 A HN 0.429 nan 8.150 nan 0.000 0.449 165 K N -0.386 120.080 120.400 0.110 0.000 2.116 165 K HA 0.052 4.384 4.320 0.020 0.000 0.203 165 K C 2.293 178.968 176.600 0.124 0.000 1.052 165 K CA 1.232 57.599 56.287 0.132 0.000 0.952 165 K CB -0.397 32.236 32.500 0.221 0.000 0.729 165 K HN 0.334 nan 8.250 nan 0.000 0.446 166 S N -0.202 115.579 115.700 0.135 0.000 2.368 166 S HA -0.102 4.380 4.470 0.020 0.000 0.225 166 S C 1.909 176.576 174.600 0.112 0.000 1.030 166 S CA 1.301 59.572 58.200 0.119 0.000 0.999 166 S CB -0.318 62.955 63.200 0.121 0.000 0.844 166 S HN 0.386 nan 8.310 nan 0.000 0.459 167 A N 1.616 124.508 122.820 0.120 0.000 1.933 167 A HA 0.043 4.375 4.320 0.020 0.000 0.218 167 A C 2.185 179.832 177.584 0.105 0.000 1.175 167 A CA 1.252 53.359 52.037 0.117 0.000 0.628 167 A CB -0.764 18.313 19.000 0.128 0.000 0.814 167 A HN 0.571 nan 8.150 nan 0.000 0.444 168 L N -0.117 121.161 121.223 0.092 0.000 1.994 168 L HA -0.224 4.128 4.340 0.020 0.000 0.208 168 L C 2.436 179.330 176.870 0.040 0.000 1.071 168 L CA 2.456 57.330 54.840 0.057 0.000 0.745 168 L CB -0.712 41.362 42.059 0.026 0.000 0.892 168 L HN 0.553 nan 8.230 nan 0.000 0.431 169 E N -0.654 119.571 120.200 0.043 0.000 2.058 169 E HA -0.261 4.101 4.350 0.020 0.000 0.194 169 E C 2.203 178.859 176.600 0.094 0.000 0.997 169 E CA 1.582 58.004 56.400 0.036 0.000 0.801 169 E CB -0.202 29.521 29.700 0.038 0.000 0.746 169 E HN 0.425 nan 8.360 nan 0.000 0.450 170 S N 0.309 116.087 115.700 0.130 0.000 2.370 170 S HA -0.147 4.335 4.470 0.020 0.000 0.226 170 S C 2.154 176.939 174.600 0.307 0.000 1.033 170 S CA 1.105 59.432 58.200 0.211 0.000 1.011 170 S CB -0.164 63.157 63.200 0.201 0.000 0.852 170 S HN 0.098 nan 8.310 nan 0.000 0.457 171 V N 2.786 122.824 119.914 0.207 0.000 2.332 171 V HA -0.176 3.956 4.120 0.020 0.000 0.248 171 V C 2.534 178.797 176.094 0.281 0.000 1.055 171 V CA 2.087 64.511 62.300 0.207 0.000 1.038 171 V CB -1.238 30.661 31.823 0.127 0.000 0.651 171 V HN 0.586 nan 8.190 nan 0.000 0.450 172 N N 0.793 119.639 118.700 0.243 0.000 2.060 172 N HA -0.247 4.505 4.740 0.020 0.000 0.195 172 N C 1.944 177.567 175.510 0.188 0.000 1.028 172 N CA 2.002 55.205 53.050 0.255 0.000 0.861 172 N CB -0.288 38.260 38.487 0.102 0.000 1.029 172 N HN 0.459 nan 8.380 nan 0.000 0.428 173 R N -1.410 119.181 120.500 0.153 0.000 2.096 173 R HA -0.075 4.277 4.340 0.020 0.000 0.235 173 R C 2.041 178.329 176.300 -0.019 0.000 1.127 173 R CA 1.480 57.599 56.100 0.031 0.000 0.968 173 R CB -0.398 29.868 30.300 -0.056 0.000 0.861 173 R HN 0.297 nan 8.270 nan 0.000 0.440 174 F N -0.291 119.676 119.950 0.029 0.000 2.234 174 F HA -0.097 4.441 4.527 0.018 0.000 0.296 174 F C 2.285 178.080 175.800 -0.009 0.000 1.089 174 F CA 0.691 58.698 58.000 0.011 0.000 1.343 174 F CB -0.341 38.663 39.000 0.006 0.000 1.040 174 F HN -0.238 nan 8.300 nan 0.000 0.498 175 V N -0.025 119.992 119.914 0.171 0.000 2.515 175 V HA -0.272 3.860 4.120 0.020 0.000 0.250 175 V C 2.572 178.677 176.094 0.018 0.000 1.058 175 V CA 1.484 63.800 62.300 0.026 0.000 1.064 175 V CB -1.393 30.386 31.823 -0.074 0.000 0.675 175 V HN 0.343 nan 8.190 nan 0.000 0.461 176 A N 1.848 124.696 122.820 0.047 0.000 1.873 176 A HA -0.265 4.067 4.320 0.020 0.000 0.218 176 A C 2.399 179.992 177.584 0.015 0.000 1.193 176 A CA 2.268 54.321 52.037 0.026 0.000 0.629 176 A CB -0.550 18.461 19.000 0.019 0.000 0.826 176 A HN 0.649 nan 8.150 nan 0.000 0.447 177 R N -1.116 119.388 120.500 0.007 0.000 2.189 177 R HA -0.024 4.328 4.340 0.020 0.000 0.218 177 R C 1.201 177.528 176.300 0.045 0.000 1.074 177 R CA 1.338 57.444 56.100 0.011 0.000 0.991 177 R CB -0.403 29.886 30.300 -0.017 0.000 0.883 177 R HN 0.421 nan 8.270 nan 0.000 0.457 178 E N 1.397 121.629 120.200 0.053 0.000 2.112 178 E HA -0.001 4.361 4.350 0.020 0.000 0.190 178 E C 1.924 178.580 176.600 0.094 0.000 0.979 178 E CA 1.298 57.742 56.400 0.074 0.000 0.814 178 E CB 0.001 29.722 29.700 0.035 0.000 0.762 178 E HN 0.485 nan 8.360 nan 0.000 0.460 179 A N 0.849 123.686 122.820 0.029 0.000 2.016 179 A HA 0.060 4.392 4.320 0.020 0.000 0.217 179 A C 2.383 180.032 177.584 0.109 0.000 1.162 179 A CA 1.275 53.319 52.037 0.012 0.000 0.662 179 A CB -0.723 18.251 19.000 -0.043 0.000 0.812 179 A HN 0.296 nan 8.150 nan 0.000 0.450 180 G N 0.670 109.520 108.800 0.083 0.000 2.469 180 G HA2 -0.300 3.672 3.960 0.020 0.000 0.219 180 G HA3 -0.300 3.672 3.960 0.020 0.000 0.219 180 G C 1.552 176.508 174.900 0.093 0.000 1.150 180 G CA 1.198 46.340 45.100 0.070 0.000 0.763 180 G HN 0.613 nan 8.290 nan 0.000 0.561 181 K N -0.707 119.770 120.400 0.129 0.000 2.360 181 K HA -0.074 4.258 4.320 0.020 0.000 0.201 181 K C 1.499 178.089 176.600 -0.017 0.000 1.046 181 K CA 0.970 57.286 56.287 0.048 0.000 0.940 181 K CB -0.138 32.372 32.500 0.016 0.000 0.748 181 K HN 0.523 nan 8.250 nan 0.000 0.465 182 Y N -0.923 119.367 120.300 -0.016 0.000 2.467 182 Y HA 0.236 4.798 4.550 0.020 0.000 0.250 182 Y C 1.486 177.375 175.900 -0.017 0.000 1.155 182 Y CA -0.048 58.042 58.100 -0.017 0.000 1.249 182 Y CB 0.956 39.405 38.460 -0.019 0.000 1.146 182 Y HN 0.178 nan 8.280 nan 0.000 0.524 183 G N -0.004 108.873 108.800 0.129 0.000 2.176 183 G HA2 -0.270 3.702 3.960 0.020 0.000 0.253 183 G HA3 -0.270 3.702 3.960 0.020 0.000 0.253 183 G C 0.102 175.032 174.900 0.050 0.000 0.979 183 G CA 0.178 45.316 45.100 0.064 0.000 0.641 183 G HN 0.117 nan 8.290 nan 0.000 0.530 184 V N 1.122 121.073 119.914 0.063 0.000 3.003 184 V HA 0.560 4.692 4.120 0.020 0.000 0.305 184 V C 1.023 177.127 176.094 0.017 0.000 1.078 184 V CA -0.169 62.144 62.300 0.022 0.000 1.083 184 V CB 1.279 33.093 31.823 -0.015 0.000 1.039 184 V HN 0.429 nan 8.190 nan 0.000 0.481 185 R N 1.359 121.866 120.500 0.012 0.000 2.664 185 R HA 0.658 5.010 4.340 0.020 0.000 0.286 185 R C -0.778 175.540 176.300 0.030 0.000 0.967 185 R CA -0.461 55.651 56.100 0.020 0.000 0.933 185 R CB 1.854 32.166 30.300 0.020 0.000 1.146 185 R HN 0.641 nan 8.270 nan 0.000 0.468 186 S N 1.436 117.164 115.700 0.046 0.000 2.519 186 S HA 0.506 4.988 4.470 0.020 0.000 0.309 186 S C -1.121 173.537 174.600 0.097 0.000 1.100 186 S CA -0.686 57.570 58.200 0.095 0.000 1.059 186 S CB 0.603 63.862 63.200 0.099 0.000 1.008 186 S HN 0.557 nan 8.310 nan 0.000 0.478 187 N N 2.521 121.288 118.700 0.112 0.000 2.396 187 N HA 0.551 5.303 4.740 0.020 0.000 0.275 187 N C -2.055 173.457 175.510 0.004 0.000 1.218 187 N CA -0.539 52.538 53.050 0.045 0.000 0.812 187 N CB 1.585 40.090 38.487 0.030 0.000 1.592 187 N HN 0.418 nan 8.380 nan 0.000 0.480 188 L N 1.096 122.277 121.223 -0.069 0.000 2.365 188 L HA 0.559 4.911 4.340 0.020 0.000 0.273 188 L C -0.559 176.221 176.870 -0.149 0.000 1.000 188 L CA -0.849 53.913 54.840 -0.131 0.000 0.819 188 L CB 1.944 43.897 42.059 -0.176 0.000 1.284 188 L HN 0.261 nan 8.230 nan 0.000 0.418 189 V N 2.498 122.345 119.914 -0.112 0.000 2.472 189 V HA 0.773 4.905 4.120 0.020 0.000 0.290 189 V C 0.090 176.108 176.094 -0.127 0.000 1.037 189 V CA -0.705 61.531 62.300 -0.105 0.000 0.908 189 V CB 1.582 33.398 31.823 -0.012 0.000 0.985 189 V HN 0.852 nan 8.190 nan 0.000 0.454 190 A N 4.274 126.974 122.820 -0.199 0.000 2.316 190 A HA 0.849 5.181 4.320 0.020 0.000 0.324 190 A C 0.171 177.734 177.584 -0.034 0.000 1.375 190 A CA -0.203 51.741 52.037 -0.156 0.000 0.882 190 A CB 0.546 19.346 19.000 -0.333 0.000 1.152 190 A HN 1.134 nan 8.150 nan 0.000 0.512 191 A N 1.935 124.758 122.820 0.005 0.000 2.256 191 A HA 0.861 5.193 4.320 0.020 0.000 0.318 191 A C 0.741 178.200 177.584 -0.210 0.000 1.103 191 A CA 0.052 52.104 52.037 0.024 0.000 0.860 191 A CB 0.543 19.654 19.000 0.184 0.000 1.182 191 A HN 1.383 nan 8.150 nan 0.000 0.501 192 G N -0.927 107.571 108.800 -0.503 0.000 2.535 192 G HA2 0.563 4.535 3.960 0.020 0.000 0.303 192 G HA3 0.563 4.535 3.960 0.020 0.000 0.303 192 G C -2.909 171.762 174.900 -0.382 0.000 1.237 192 G CA -1.602 42.779 45.100 -1.199 0.000 0.986 192 G HN 0.493 nan 8.290 nan 0.000 0.494 193 P HA 0.188 nan 4.420 nan 0.000 0.267 193 P C -0.410 177.033 177.300 0.239 0.000 1.205 193 P CA 0.057 63.175 63.100 0.031 0.000 0.765 193 P CB 0.750 32.400 31.700 -0.084 0.000 0.828 194 I N 3.453 124.117 120.570 0.156 0.000 2.648 194 I HA 0.327 4.509 4.170 0.020 0.000 0.304 194 I C 0.891 177.038 176.117 0.049 0.000 1.009 194 I CA -0.804 60.556 61.300 0.101 0.000 1.114 194 I CB 1.805 39.868 38.000 0.104 0.000 1.293 194 I HN 0.207 nan 8.210 nan 0.000 0.449 195 R N 3.112 123.624 120.500 0.020 0.000 2.565 195 R HA 0.337 4.689 4.340 0.020 0.000 0.286 195 R C -0.223 176.089 176.300 0.021 0.000 1.256 195 R CA -0.231 55.878 56.100 0.014 0.000 1.238 195 R CB 0.560 30.861 30.300 0.002 0.000 1.153 195 R HN 0.636 nan 8.270 nan 0.000 0.553 196 T N 1.877 116.448 114.554 0.027 0.000 2.793 196 T HA 0.032 4.394 4.350 0.020 0.000 0.299 196 T C 1.628 176.336 174.700 0.013 0.000 1.038 196 T CA -0.866 61.252 62.100 0.029 0.000 0.948 196 T CB 0.812 69.701 68.868 0.034 0.000 1.231 196 T HN 0.226 nan 8.240 nan 0.000 0.538 197 L N 0.989 122.217 121.223 0.008 0.000 1.971 197 L HA -0.173 4.179 4.340 0.020 0.000 0.215 197 L C 2.677 179.551 176.870 0.006 0.000 1.072 197 L CA 2.764 57.605 54.840 0.003 0.000 0.758 197 L CB -1.870 40.190 42.059 0.001 0.000 0.889 197 L HN 0.851 nan 8.230 nan 0.000 0.433 198 A N -0.118 122.708 122.820 0.010 0.000 1.915 198 A HA -0.306 4.026 4.320 0.020 0.000 0.220 198 A C 2.170 179.755 177.584 0.003 0.000 1.198 198 A CA 2.663 54.705 52.037 0.007 0.000 0.647 198 A CB -0.533 18.472 19.000 0.007 0.000 0.825 198 A HN 0.564 nan 8.150 nan 0.000 0.456 199 M N -0.053 119.547 119.600 0.001 0.000 2.175 199 M HA -0.054 4.438 4.480 0.020 0.000 0.264 199 M C 2.286 178.588 176.300 0.003 0.000 1.063 199 M CA 1.710 57.009 55.300 -0.002 0.000 1.119 199 M CB -1.735 30.864 32.600 -0.003 0.000 1.377 199 M HN 0.438 nan 8.290 nan 0.000 0.415 200 S N 1.176 116.879 115.700 0.004 0.000 2.382 200 S HA -0.070 4.412 4.470 0.020 0.000 0.228 200 S C 2.142 176.744 174.600 0.004 0.000 1.027 200 S CA 1.192 59.394 58.200 0.003 0.000 0.991 200 S CB -0.464 62.737 63.200 0.001 0.000 0.823 200 S HN 0.552 nan 8.310 nan 0.000 0.469 201 A N 2.385 125.207 122.820 0.004 0.000 1.841 201 A HA -0.132 4.200 4.320 0.020 0.000 0.216 201 A C 2.175 179.763 177.584 0.006 0.000 1.199 201 A CA 1.898 53.938 52.037 0.005 0.000 0.621 201 A CB -0.984 18.020 19.000 0.006 0.000 0.835 201 A HN 0.558 nan 8.150 nan 0.000 0.445 202 I N -1.126 119.448 120.570 0.006 0.000 2.264 202 I HA -0.163 4.019 4.170 0.020 0.000 0.248 202 I C 2.063 178.186 176.117 0.010 0.000 1.111 202 I CA 1.378 62.682 61.300 0.008 0.000 1.382 202 I CB -1.334 36.670 38.000 0.007 0.000 1.060 202 I HN 0.073 nan 8.210 nan 0.000 0.418 203 V N 1.928 121.848 119.914 0.009 0.000 2.219 203 V HA -0.250 3.882 4.120 0.020 0.000 0.248 203 V C 2.238 178.338 176.094 0.011 0.000 1.053 203 V CA 2.324 64.632 62.300 0.012 0.000 1.009 203 V CB -1.633 30.196 31.823 0.011 0.000 0.636 203 V HN 0.669 nan 8.190 nan 0.000 0.445 204 G N -0.747 108.058 108.800 0.009 0.000 3.325 204 G HA2 0.356 4.328 3.960 0.020 0.000 0.242 204 G HA3 0.356 4.328 3.960 0.020 0.000 0.242 204 G C 1.146 176.051 174.900 0.008 0.000 1.120 204 G CA 0.428 45.533 45.100 0.008 0.000 1.778 204 G HN 1.100 nan 8.290 nan 0.000 0.610 205 G N -0.820 107.986 108.800 0.010 0.000 2.269 205 G HA2 -0.145 3.827 3.960 0.020 0.000 0.277 205 G HA3 -0.145 3.827 3.960 0.020 0.000 0.277 205 G C 1.364 176.269 174.900 0.010 0.000 1.008 205 G CA 0.862 45.968 45.100 0.010 0.000 0.774 205 G HN 1.217 nan 8.290 nan 0.000 0.511 206 A N -1.076 121.750 122.820 0.009 0.000 1.930 206 A HA 0.259 4.591 4.320 0.020 0.000 0.217 206 A C 2.337 179.927 177.584 0.010 0.000 1.175 206 A CA 1.973 54.015 52.037 0.009 0.000 0.627 206 A CB -0.173 18.832 19.000 0.008 0.000 0.815 206 A HN 0.867 nan 8.150 nan 0.000 0.443 207 L N -2.060 119.170 121.223 0.011 0.000 2.179 207 L HA 0.305 4.657 4.340 0.020 0.000 0.208 207 L C 1.306 178.184 176.870 0.013 0.000 1.096 207 L CA 1.636 56.484 54.840 0.013 0.000 0.779 207 L CB -0.221 41.846 42.059 0.013 0.000 0.922 207 L HN 0.699 nan 8.230 nan 0.000 0.443 208 G N -2.251 106.556 108.800 0.012 0.000 2.315 208 G HA2 -0.091 3.881 3.960 0.020 0.000 0.296 208 G HA3 -0.091 3.881 3.960 0.020 0.000 0.296 208 G C 0.072 174.979 174.900 0.013 0.000 1.289 208 G CA -0.132 44.975 45.100 0.012 0.000 0.996 208 G HN -0.085 nan 8.290 nan 0.000 0.487 209 E N 0.445 120.653 120.200 0.012 0.000 1.987 209 E HA -0.075 4.287 4.350 0.020 0.000 0.200 209 E C 2.355 178.964 176.600 0.014 0.000 0.990 209 E CA 1.885 58.292 56.400 0.012 0.000 0.859 209 E CB -0.638 29.069 29.700 0.012 0.000 0.805 209 E HN 0.610 nan 8.360 nan 0.000 0.499 210 E N 1.682 121.890 120.200 0.014 0.000 2.240 210 E HA -0.300 4.062 4.350 0.020 0.000 0.236 210 E C 1.912 178.521 176.600 0.016 0.000 1.085 210 E CA 2.179 58.587 56.400 0.014 0.000 0.979 210 E CB -0.941 28.768 29.700 0.014 0.000 0.845 210 E HN 0.385 nan 8.360 nan 0.000 0.483 211 A N 0.727 123.557 122.820 0.017 0.000 1.841 211 A HA 0.011 4.343 4.320 0.020 0.000 0.214 211 A C 2.609 180.204 177.584 0.018 0.000 1.195 211 A CA 1.916 53.964 52.037 0.018 0.000 0.611 211 A CB -1.491 17.520 19.000 0.019 0.000 0.835 211 A HN 0.383 nan 8.150 nan 0.000 0.443 212 G N -0.899 107.911 108.800 0.017 0.000 2.516 212 G HA2 -0.006 3.966 3.960 0.020 0.000 0.221 212 G HA3 -0.006 3.966 3.960 0.020 0.000 0.221 212 G C 1.444 176.356 174.900 0.020 0.000 1.107 212 G CA 1.593 46.703 45.100 0.017 0.000 0.747 212 G HN 0.833 nan 8.290 nan 0.000 0.567 213 A N -0.320 122.512 122.820 0.020 0.000 1.901 213 A HA 0.198 4.529 4.320 0.020 0.000 0.210 213 A C 2.207 179.807 177.584 0.026 0.000 1.208 213 A CA 1.514 53.565 52.037 0.022 0.000 0.644 213 A CB -0.239 18.772 19.000 0.018 0.000 0.863 213 A HN 0.311 nan 8.150 nan 0.000 0.454 214 Q N -0.111 119.704 119.800 0.024 0.000 2.135 214 Q HA -0.096 4.256 4.340 0.020 0.000 0.204 214 Q C 1.712 177.734 176.000 0.035 0.000 0.981 214 Q CA 1.852 57.671 55.803 0.027 0.000 0.856 214 Q CB -0.337 28.414 28.738 0.022 0.000 0.902 214 Q HN 0.743 nan 8.270 nan 0.000 0.425 215 I N -0.886 119.704 120.570 0.032 0.000 2.480 215 I HA -0.196 3.986 4.170 0.020 0.000 0.251 215 I C 2.160 178.303 176.117 0.044 0.000 1.124 215 I CA 0.492 61.813 61.300 0.035 0.000 1.444 215 I CB -0.015 37.998 38.000 0.021 0.000 1.098 215 I HN 0.189 nan 8.210 nan 0.000 0.428 216 Q N 1.083 120.907 119.800 0.040 0.000 2.020 216 Q HA -0.217 4.135 4.340 0.020 0.000 0.202 216 Q C 2.166 178.203 176.000 0.061 0.000 0.982 216 Q CA 2.042 57.873 55.803 0.046 0.000 0.838 216 Q CB -0.355 28.404 28.738 0.036 0.000 0.899 216 Q HN 0.556 nan 8.270 nan 0.000 0.423 217 L N -1.034 120.222 121.223 0.055 0.000 2.083 217 L HA -0.070 4.282 4.340 0.020 0.000 0.209 217 L C 2.157 179.080 176.870 0.088 0.000 1.083 217 L CA 1.842 56.719 54.840 0.061 0.000 0.752 217 L CB -1.308 40.777 42.059 0.044 0.000 0.899 217 L HN 0.308 nan 8.230 nan 0.000 0.433 218 L N -0.421 120.859 121.223 0.095 0.000 2.042 218 L HA -0.192 4.160 4.340 0.020 0.000 0.210 218 L C 2.565 179.559 176.870 0.208 0.000 1.076 218 L CA 1.675 56.602 54.840 0.144 0.000 0.749 218 L CB -0.327 41.808 42.059 0.127 0.000 0.893 218 L HN 0.418 nan 8.230 nan 0.000 0.432 219 E N -0.423 119.868 120.200 0.152 0.000 2.106 219 E HA -0.278 4.084 4.350 0.020 0.000 0.192 219 E C 1.990 178.732 176.600 0.237 0.000 0.984 219 E CA 1.270 57.775 56.400 0.175 0.000 0.806 219 E CB -0.091 29.676 29.700 0.110 0.000 0.750 219 E HN 0.604 nan 8.360 nan 0.000 0.458 220 E N 0.429 120.730 120.200 0.167 0.000 2.038 220 E HA -0.169 4.193 4.350 0.020 0.000 0.195 220 E C 2.199 178.894 176.600 0.158 0.000 1.000 220 E CA 1.261 57.747 56.400 0.143 0.000 0.803 220 E CB -0.204 29.552 29.700 0.093 0.000 0.750 220 E HN 0.266 nan 8.360 nan 0.000 0.448 221 G N 0.674 109.561 108.800 0.145 0.000 2.448 221 G HA2 -0.258 3.714 3.960 0.020 0.000 0.219 221 G HA3 -0.258 3.714 3.960 0.020 0.000 0.219 221 G C 1.246 176.209 174.900 0.106 0.000 1.127 221 G CA 0.362 45.521 45.100 0.098 0.000 0.766 221 G HN 0.410 nan 8.290 nan 0.000 0.552 222 W N 1.193 122.493 121.300 -0.001 0.000 2.363 222 W HA -0.105 4.567 4.660 0.020 0.000 0.296 222 W C 1.870 178.404 176.519 0.025 0.000 1.212 222 W CA 1.738 59.057 57.345 -0.045 0.000 1.260 222 W CB -0.125 29.289 29.460 -0.077 0.000 1.131 222 W HN 0.368 nan 8.180 nan 0.000 0.530 223 D N -0.381 120.225 120.400 0.344 0.000 2.149 223 D HA -0.198 4.454 4.640 0.020 0.000 0.201 223 D C 2.041 178.410 176.300 0.115 0.000 0.972 223 D CA 1.321 55.485 54.000 0.273 0.000 0.835 223 D CB 0.019 40.966 40.800 0.245 0.000 0.966 223 D HN -0.015 nan 8.370 nan 0.000 0.476 224 Q N 0.156 119.996 119.800 0.067 0.000 1.948 224 Q HA -0.114 4.238 4.340 0.020 0.000 0.205 224 Q C 2.234 178.211 176.000 -0.037 0.000 0.992 224 Q CA 1.749 57.558 55.803 0.011 0.000 0.849 224 Q CB -0.028 28.708 28.738 -0.003 0.000 0.918 224 Q HN 0.161 nan 8.270 nan 0.000 0.421 225 R N 0.088 120.527 120.500 -0.103 0.000 2.096 225 R HA 0.046 4.398 4.340 0.020 0.000 0.235 225 R C 0.408 176.611 176.300 -0.163 0.000 1.127 225 R CA 0.727 56.726 56.100 -0.169 0.000 0.968 225 R CB -0.476 29.656 30.300 -0.281 0.000 0.861 225 R HN 0.183 nan 8.270 nan 0.000 0.440 226 A N 1.988 124.726 122.820 -0.138 0.000 2.515 226 A HA 0.113 4.445 4.320 0.020 0.000 0.263 226 A C -1.700 175.882 177.584 -0.003 0.000 1.096 226 A CA -1.014 50.986 52.037 -0.062 0.000 0.769 226 A CB 0.124 19.174 19.000 0.084 0.000 1.040 226 A HN 0.036 nan 8.150 nan 0.000 0.505 227 P HA -0.161 nan 4.420 nan 0.000 0.215 227 P C 0.882 178.196 177.300 0.022 0.000 1.153 227 P CA 1.324 64.416 63.100 -0.014 0.000 0.853 227 P CB -0.031 31.648 31.700 -0.036 0.000 0.788 228 I N -5.184 115.417 120.570 0.052 0.000 3.884 228 I HA 0.460 4.642 4.170 0.020 0.000 0.330 228 I C 0.852 177.033 176.117 0.106 0.000 1.451 228 I CA -0.393 60.948 61.300 0.068 0.000 1.165 228 I CB -0.837 37.208 38.000 0.074 0.000 1.097 228 I HN -0.052 nan 8.210 nan 0.000 0.404 229 G N 1.486 110.360 108.800 0.123 0.000 2.750 229 G HA2 -0.292 3.680 3.960 0.020 0.000 0.228 229 G HA3 -0.292 3.680 3.960 0.020 0.000 0.228 229 G C -1.110 174.005 174.900 0.359 0.000 1.367 229 G CA -0.041 45.167 45.100 0.180 0.000 0.871 229 G HN 0.574 nan 8.290 nan 0.000 0.560 230 W N 0.894 122.254 121.300 0.101 0.000 3.326 230 W HA 0.515 5.193 4.660 0.031 0.000 0.333 230 W C -1.121 175.450 176.519 0.087 0.000 1.108 230 W CA -0.772 56.658 57.345 0.141 0.000 1.245 230 W CB 1.852 31.491 29.460 0.298 0.000 1.331 230 W HN 0.644 nan 8.180 nan 0.000 0.464 231 N N 5.901 124.154 118.700 -0.746 0.000 2.707 231 N HA 0.116 4.868 4.740 0.020 0.000 0.235 231 N C 1.111 176.177 175.510 -0.741 0.000 1.028 231 N CA -0.293 52.430 53.050 -0.546 0.000 0.906 231 N CB 0.647 38.919 38.487 -0.358 0.000 1.131 231 N HN 0.560 nan 8.380 nan 0.000 0.509 232 M N 1.405 120.697 119.600 -0.513 0.000 2.632 232 M HA -0.004 4.488 4.480 0.020 0.000 0.256 232 M C 0.382 176.576 176.300 -0.177 0.000 1.080 232 M CA 1.183 56.315 55.300 -0.280 0.000 1.084 232 M CB -0.009 32.595 32.600 0.005 0.000 1.439 232 M HN 0.069 nan 8.290 nan 0.000 0.509 233 K N -0.028 120.263 120.400 -0.182 0.000 2.493 233 K HA 0.258 4.590 4.320 0.020 0.000 0.207 233 K C -0.936 175.570 176.600 -0.156 0.000 1.033 233 K CA 0.001 56.215 56.287 -0.123 0.000 1.161 233 K CB -0.051 32.400 32.500 -0.082 0.000 0.873 233 K HN 0.275 nan 8.250 nan 0.000 0.491 234 D N 0.146 120.407 120.400 -0.232 0.000 2.763 234 D HA 0.346 4.998 4.640 0.020 0.000 0.235 234 D C -0.258 175.867 176.300 -0.292 0.000 1.334 234 D CA -0.456 53.392 54.000 -0.254 0.000 0.950 234 D CB 1.774 42.433 40.800 -0.236 0.000 1.433 234 D HN 0.020 nan 8.370 nan 0.000 0.580 235 A N 2.558 125.185 122.820 -0.323 0.000 2.238 235 A HA 0.096 4.428 4.320 0.020 0.000 0.210 235 A C 1.779 179.251 177.584 -0.186 0.000 1.179 235 A CA 0.561 52.457 52.037 -0.235 0.000 0.827 235 A CB -0.178 18.713 19.000 -0.182 0.000 0.856 235 A HN 0.587 nan 8.150 nan 0.000 0.488 236 T N 1.695 116.115 114.554 -0.224 0.000 2.721 236 T HA -0.117 4.245 4.350 0.020 0.000 0.268 236 T C -0.361 174.314 174.700 -0.041 0.000 1.038 236 T CA 2.096 64.132 62.100 -0.106 0.000 1.145 236 T CB -0.990 67.822 68.868 -0.094 0.000 0.858 236 T HN 0.426 nan 8.240 nan 0.000 0.459 237 P HA 0.026 nan 4.420 nan 0.000 0.217 237 P C 1.616 178.963 177.300 0.079 0.000 1.151 237 P CA 0.483 63.591 63.100 0.012 0.000 0.828 237 P CB -0.137 31.556 31.700 -0.012 0.000 0.788 238 V N 0.022 119.991 119.914 0.091 0.000 2.453 238 V HA -0.193 3.939 4.120 0.020 0.000 0.247 238 V C 2.426 178.583 176.094 0.104 0.000 1.048 238 V CA 2.073 64.453 62.300 0.134 0.000 1.049 238 V CB -1.701 30.219 31.823 0.162 0.000 0.672 238 V HN 0.085 nan 8.190 nan 0.000 0.457 239 A N -0.056 122.817 122.820 0.087 0.000 1.873 239 A HA -0.220 4.112 4.320 0.020 0.000 0.215 239 A C 2.299 179.928 177.584 0.074 0.000 1.186 239 A CA 1.911 54.004 52.037 0.093 0.000 0.616 239 A CB -0.447 18.619 19.000 0.110 0.000 0.823 239 A HN 0.501 nan 8.150 nan 0.000 0.442 240 K N -0.884 119.554 120.400 0.062 0.000 2.044 240 K HA -0.144 4.188 4.320 0.020 0.000 0.210 240 K C 2.153 178.794 176.600 0.069 0.000 1.049 240 K CA 1.951 58.272 56.287 0.057 0.000 0.927 240 K CB -0.488 32.039 32.500 0.045 0.000 0.713 240 K HN 0.483 nan 8.250 nan 0.000 0.443 241 T N 0.867 115.469 114.554 0.080 0.000 2.720 241 T HA -0.121 4.241 4.350 0.020 0.000 0.268 241 T C 1.932 176.679 174.700 0.079 0.000 1.037 241 T CA 1.288 63.439 62.100 0.085 0.000 1.144 241 T CB -0.160 68.766 68.868 0.098 0.000 0.864 241 T HN -0.037 nan 8.240 nan 0.000 0.444 242 V N 0.732 120.692 119.914 0.077 0.000 2.490 242 V HA -0.178 3.954 4.120 0.020 0.000 0.250 242 V C 2.710 178.846 176.094 0.070 0.000 1.061 242 V CA 1.255 63.598 62.300 0.071 0.000 1.064 242 V CB -0.668 31.198 31.823 0.072 0.000 0.670 242 V HN 0.628 nan 8.190 nan 0.000 0.461 243 C N -0.024 119.319 119.300 0.071 0.000 2.457 243 C HA 0.027 4.499 4.460 0.020 0.000 0.278 243 C C 3.047 178.091 174.990 0.091 0.000 1.309 243 C CA 0.506 59.567 59.018 0.072 0.000 1.735 243 C CB -1.228 26.550 27.740 0.064 0.000 1.992 243 C HN 0.621 nan 8.230 nan 0.000 0.493 244 A N 0.248 123.127 122.820 0.098 0.000 1.902 244 A HA -0.132 4.200 4.320 0.020 0.000 0.217 244 A C 1.979 179.640 177.584 0.129 0.000 1.181 244 A CA 1.418 53.533 52.037 0.130 0.000 0.623 244 A CB -0.596 18.472 19.000 0.112 0.000 0.818 244 A HN 0.448 nan 8.150 nan 0.000 0.443 245 L N -0.585 120.695 121.223 0.096 0.000 2.275 245 L HA 0.050 4.402 4.340 0.020 0.000 0.215 245 L C 1.913 178.824 176.870 0.067 0.000 1.119 245 L CA 1.261 56.148 54.840 0.078 0.000 0.790 245 L CB -0.532 41.566 42.059 0.064 0.000 0.919 245 L HN 0.395 nan 8.230 nan 0.000 0.443 246 L N -1.469 119.796 121.223 0.069 0.000 2.591 246 L HA 0.080 4.432 4.340 0.020 0.000 0.228 246 L C 1.238 178.137 176.870 0.048 0.000 1.133 246 L CA 0.050 54.922 54.840 0.054 0.000 0.880 246 L CB -0.327 41.764 42.059 0.053 0.000 1.033 246 L HN 0.285 nan 8.230 nan 0.000 0.450 247 S N -2.462 113.282 115.700 0.073 0.000 2.738 247 S HA 0.207 4.689 4.470 0.020 0.000 0.284 247 S C 0.506 175.073 174.600 -0.054 0.000 1.146 247 S CA -0.793 57.445 58.200 0.063 0.000 0.997 247 S CB 1.034 64.366 63.200 0.219 0.000 1.081 247 S HN 0.021 nan 8.310 nan 0.000 0.553 248 D N -0.509 119.736 120.400 -0.258 0.000 2.363 248 D HA 0.060 4.712 4.640 0.020 0.000 0.226 248 D C 0.363 176.240 176.300 -0.704 0.000 1.020 248 D CA 0.420 54.121 54.000 -0.499 0.000 0.892 248 D CB -0.247 40.160 40.800 -0.655 0.000 0.900 248 D HN 0.671 nan 8.370 nan 0.000 0.531 249 W N -0.071 121.241 121.300 0.019 0.000 3.139 249 W HA 0.198 4.869 4.660 0.017 0.000 0.260 249 W C 0.594 177.126 176.519 0.021 0.000 1.312 249 W CA -0.246 57.110 57.345 0.020 0.000 1.606 249 W CB 0.287 29.759 29.460 0.020 0.000 1.118 249 W HN -0.149 nan 8.180 nan 0.000 0.675 250 L N 1.756 123.050 121.223 0.118 0.000 2.913 250 L HA 0.254 4.606 4.340 0.020 0.000 0.283 250 L C -1.413 175.473 176.870 0.026 0.000 1.336 250 L CA -0.918 53.974 54.840 0.087 0.000 0.815 250 L CB 0.694 42.810 42.059 0.095 0.000 1.188 250 L HN -0.272 nan 8.230 nan 0.000 0.551 251 P HA -0.078 nan 4.420 nan 0.000 0.236 251 P C 0.874 178.168 177.300 -0.011 0.000 1.172 251 P CA 0.783 63.861 63.100 -0.036 0.000 0.759 251 P CB 0.511 32.163 31.700 -0.079 0.000 0.843 252 A N -1.195 121.630 122.820 0.008 0.000 2.469 252 A HA 0.198 4.530 4.320 0.020 0.000 0.245 252 A C 0.902 178.497 177.584 0.019 0.000 1.221 252 A CA 0.076 52.121 52.037 0.012 0.000 0.946 252 A CB -0.202 18.806 19.000 0.014 0.000 1.049 252 A HN 0.175 nan 8.150 nan 0.000 0.529 253 T N 0.682 115.250 114.554 0.025 0.000 2.744 253 T HA 0.556 4.918 4.350 0.020 0.000 0.291 253 T C -0.577 174.137 174.700 0.023 0.000 0.957 253 T CA 0.230 62.346 62.100 0.027 0.000 1.002 253 T CB 0.358 69.247 68.868 0.036 0.000 0.919 253 T HN 0.118 nan 8.240 nan 0.000 0.468 254 T N 3.096 117.661 114.554 0.018 0.000 2.916 254 T HA 0.597 4.959 4.350 0.020 0.000 0.305 254 T C 0.801 175.509 174.700 0.014 0.000 1.119 254 T CA 0.137 62.248 62.100 0.018 0.000 1.008 254 T CB 1.405 70.282 68.868 0.014 0.000 1.129 254 T HN 1.076 nan 8.240 nan 0.000 0.480 255 G N 2.312 111.126 108.800 0.023 0.000 2.203 255 G HA2 -0.193 3.779 3.960 0.020 0.000 0.263 255 G HA3 -0.193 3.779 3.960 0.020 0.000 0.263 255 G C -0.141 174.764 174.900 0.009 0.000 1.012 255 G CA 0.376 45.487 45.100 0.019 0.000 0.749 255 G HN 0.679 nan 8.290 nan 0.000 0.512 256 D N -0.736 119.668 120.400 0.006 0.000 2.442 256 D HA 0.739 5.391 4.640 0.020 0.000 0.254 256 D C 0.528 176.796 176.300 -0.052 0.000 1.069 256 D CA -0.496 53.498 54.000 -0.009 0.000 1.017 256 D CB 1.090 41.894 40.800 0.006 0.000 1.172 256 D HN 0.143 nan 8.370 nan 0.000 0.561 257 I N 1.592 122.103 120.570 -0.098 0.000 2.466 257 I HA 0.286 4.468 4.170 0.020 0.000 0.289 257 I C -0.826 175.122 176.117 -0.282 0.000 1.026 257 I CA -0.749 60.396 61.300 -0.259 0.000 1.078 257 I CB 1.840 39.600 38.000 -0.399 0.000 1.249 257 I HN 0.103 nan 8.210 nan 0.000 0.429 258 I N 6.962 127.381 120.570 -0.251 0.000 2.354 258 I HA 0.259 4.441 4.170 0.020 0.000 0.286 258 I C -0.595 175.436 176.117 -0.143 0.000 1.007 258 I CA -0.399 60.841 61.300 -0.100 0.000 1.167 258 I CB 0.542 38.540 38.000 -0.003 0.000 1.320 258 I HN 0.239 nan 8.210 nan 0.000 0.458 259 Y N 4.856 125.147 120.300 -0.015 0.000 2.402 259 Y HA 0.474 5.027 4.550 0.005 0.000 0.333 259 Y C 0.877 176.807 175.900 0.049 0.000 1.076 259 Y CA -0.479 57.596 58.100 -0.041 0.000 1.299 259 Y CB 0.788 39.146 38.460 -0.170 0.000 1.197 259 Y HN 0.630 nan 8.280 nan 0.000 0.517 260 A N 2.849 125.782 122.820 0.188 0.000 3.214 260 A HA 0.274 4.606 4.320 0.020 0.000 0.304 260 A C -0.385 177.332 177.584 0.222 0.000 0.969 260 A CA -0.578 51.592 52.037 0.220 0.000 0.986 260 A CB -0.439 18.685 19.000 0.207 0.000 1.073 260 A HN 0.737 nan 8.150 nan 0.000 0.487 261 D N -0.686 119.774 120.400 0.100 0.000 2.804 261 D HA 0.289 4.941 4.640 0.020 0.000 0.308 261 D C 0.919 177.190 176.300 -0.048 0.000 1.371 261 D CA 0.178 54.000 54.000 -0.297 0.000 0.823 261 D CB -0.308 40.459 40.800 -0.054 0.000 1.126 261 D HN 0.862 nan 8.370 nan 0.000 0.467 262 G N 0.317 109.286 108.800 0.282 0.000 2.180 262 G HA2 -0.214 3.758 3.960 0.020 0.000 0.263 262 G HA3 -0.214 3.758 3.960 0.020 0.000 0.263 262 G C 1.248 176.190 174.900 0.069 0.000 0.989 262 G CA 0.566 45.829 45.100 0.272 0.000 0.692 262 G HN 1.473 nan 8.290 nan 0.000 0.526 263 G N -1.289 107.526 108.800 0.025 0.000 2.155 263 G HA2 0.060 4.032 3.960 0.020 0.000 0.257 263 G HA3 0.060 4.032 3.960 0.020 0.000 0.257 263 G C 1.562 176.287 174.900 -0.292 0.000 0.983 263 G CA 1.325 46.352 45.100 -0.123 0.000 0.676 263 G HN 2.095 nan 8.290 nan 0.000 0.528 264 A N 0.232 122.857 122.820 -0.325 0.000 2.024 264 A HA 0.066 4.398 4.320 0.020 0.000 0.220 264 A C 1.769 178.987 177.584 -0.608 0.000 1.164 264 A CA 2.253 53.944 52.037 -0.577 0.000 0.643 264 A CB -0.634 17.697 19.000 -1.115 0.000 0.806 264 A HN 1.634 nan 8.150 nan 0.000 0.451 265 H N -1.320 117.410 119.070 -0.566 0.000 2.555 265 H HA 0.061 4.617 4.556 0.001 0.000 0.269 265 H C 1.517 176.609 175.328 -0.393 0.000 0.988 265 H CA 1.573 57.316 56.048 -0.508 0.000 1.178 265 H CB -0.474 28.991 29.762 -0.495 0.000 1.373 265 H HN 0.394 nan 8.280 nan 0.000 0.588 266 T N -3.211 110.851 114.554 -0.819 0.000 3.037 266 T HA 0.088 4.450 4.350 0.020 0.000 0.251 266 T C 0.691 175.175 174.700 -0.361 0.000 1.079 266 T CA -0.418 61.312 62.100 -0.617 0.000 1.067 266 T CB 0.173 68.682 68.868 -0.598 0.000 0.948 266 T HN 0.175 nan 8.240 nan 0.000 0.496 267 Q N 0.587 120.186 119.800 -0.335 0.000 2.222 267 Q HA 0.505 4.857 4.340 0.020 0.000 0.252 267 Q C 0.499 176.365 176.000 -0.224 0.000 0.926 267 Q CA -0.599 55.059 55.803 -0.241 0.000 0.899 267 Q CB 2.238 30.846 28.738 -0.217 0.000 1.250 267 Q HN 0.139 nan 8.270 nan 0.000 0.441 268 L N 1.172 122.294 121.223 -0.168 0.000 2.221 268 L HA 0.151 4.503 4.340 0.020 0.000 0.202 268 L C 0.054 176.844 176.870 -0.133 0.000 1.074 268 L CA 1.388 56.140 54.840 -0.146 0.000 0.795 268 L CB 0.425 42.417 42.059 -0.112 0.000 0.960 268 L HN 0.406 nan 8.230 nan 0.000 0.458 269 L N 0.000 121.154 121.223 -0.116 0.000 2.949 269 L HA 0.000 4.352 4.340 0.020 0.000 0.249 269 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 269 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502