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 2ied_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT 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 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 G N 0.041 108.863 108.800 0.036 0.000 3.172 3 G HA2 0.159 4.114 3.960 -0.008 0.000 0.686 3 G HA3 0.159 4.114 3.960 -0.008 0.000 0.686 3 G C 0.775 175.713 174.900 0.064 0.000 1.009 3 G CA 0.013 45.136 45.100 0.038 0.000 0.787 3 G HN 1.552 nan 8.290 nan 0.000 0.559 4 L N 0.797 122.062 121.223 0.070 0.000 2.129 4 L HA -0.066 4.269 4.340 -0.008 0.000 0.212 4 L C 1.879 178.827 176.870 0.130 0.000 1.087 4 L CA 1.319 56.231 54.840 0.119 0.000 0.757 4 L CB -0.098 42.023 42.059 0.103 0.000 0.896 4 L HN 0.509 nan 8.230 nan 0.000 0.434 5 L N -0.958 120.314 121.223 0.082 0.000 3.202 5 L HA 0.242 4.577 4.340 -0.008 0.000 0.278 5 L C -0.228 176.669 176.870 0.045 0.000 1.268 5 L CA -0.131 54.747 54.840 0.064 0.000 1.034 5 L CB 0.037 42.125 42.059 0.049 0.000 1.407 5 L HN -0.059 nan 8.230 nan 0.000 0.581 6 D N 0.121 120.552 120.400 0.051 0.000 2.487 6 D HA 0.388 5.023 4.640 -0.008 0.000 0.243 6 D C 1.414 177.730 176.300 0.028 0.000 1.154 6 D CA 1.812 55.834 54.000 0.037 0.000 0.876 6 D CB 0.589 41.414 40.800 0.041 0.000 1.161 6 D HN 0.418 nan 8.370 nan 0.000 0.478 7 G N 2.761 111.572 108.800 0.018 0.000 2.179 7 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.260 7 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.260 7 G C 0.369 175.275 174.900 0.009 0.000 0.977 7 G CA 0.026 45.133 45.100 0.012 0.000 0.641 7 G HN 0.526 nan 8.290 nan 0.000 0.533 8 K N 0.761 121.168 120.400 0.012 0.000 2.205 8 K HA 0.494 4.809 4.320 -0.008 0.000 0.279 8 K C 0.532 177.135 176.600 0.005 0.000 1.027 8 K CA -0.425 55.868 56.287 0.010 0.000 0.932 8 K CB 0.599 33.110 32.500 0.017 0.000 1.032 8 K HN 0.260 nan 8.250 nan 0.000 0.466 9 R N 3.240 123.740 120.500 0.001 0.000 2.294 9 R HA 0.479 4.814 4.340 -0.008 0.000 0.319 9 R C -0.408 175.890 176.300 -0.004 0.000 0.984 9 R CA -0.447 55.651 56.100 -0.003 0.000 0.861 9 R CB 0.805 31.101 30.300 -0.006 0.000 1.104 9 R HN 0.466 nan 8.270 nan 0.000 0.451 10 I N 3.831 124.397 120.570 -0.006 0.000 2.512 10 I HA 0.186 4.351 4.170 -0.008 0.000 0.287 10 I C -0.734 175.379 176.117 -0.007 0.000 1.069 10 I CA -0.882 60.417 61.300 -0.003 0.000 1.056 10 I CB 2.168 40.171 38.000 0.004 0.000 1.229 10 I HN 0.404 nan 8.210 nan 0.000 0.429 11 L N 7.778 128.997 121.223 -0.007 0.000 2.361 11 L HA 0.400 4.735 4.340 -0.008 0.000 0.278 11 L C -0.742 176.130 176.870 0.004 0.000 1.113 11 L CA -0.007 54.829 54.840 -0.007 0.000 0.849 11 L CB 0.693 42.745 42.059 -0.011 0.000 1.155 11 L HN 0.360 nan 8.230 nan 0.000 0.452 12 V N 4.734 124.647 119.914 -0.002 0.000 2.409 12 V HA 0.482 4.596 4.120 -0.008 0.000 0.291 12 V C 0.035 176.130 176.094 0.001 0.000 1.020 12 V CA -0.405 61.898 62.300 0.004 0.000 0.848 12 V CB 1.476 33.293 31.823 -0.010 0.000 0.990 12 V HN 0.886 nan 8.190 nan 0.000 0.430 13 S N 2.787 118.488 115.700 0.001 0.000 2.638 13 S HA 0.841 5.306 4.470 -0.008 0.000 0.298 13 S C 0.817 175.404 174.600 -0.021 0.000 1.111 13 S CA 0.170 58.358 58.200 -0.018 0.000 1.027 13 S CB 1.784 64.954 63.200 -0.050 0.000 1.064 13 S HN 2.145 nan 8.310 nan 0.000 0.525 14 G N 0.612 109.401 108.800 -0.017 0.000 2.176 14 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.232 14 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.232 14 G C -0.046 174.878 174.900 0.039 0.000 0.986 14 G CA -0.135 44.963 45.100 -0.003 0.000 0.643 14 G HN 0.909 nan 8.290 nan 0.000 0.522 15 I N 1.017 121.618 120.570 0.052 0.000 2.576 15 I HA 0.259 4.424 4.170 -0.008 0.000 0.288 15 I C 1.523 177.683 176.117 0.071 0.000 1.126 15 I CA 0.119 61.475 61.300 0.092 0.000 1.362 15 I CB 0.595 38.663 38.000 0.113 0.000 1.419 15 I HN 0.157 nan 8.210 nan 0.000 0.533 16 I N 4.167 124.773 120.570 0.061 0.000 4.187 16 I HA 0.164 4.329 4.170 -0.008 0.000 0.326 16 I C 0.531 176.656 176.117 0.014 0.000 1.302 16 I CA 0.865 62.181 61.300 0.028 0.000 1.196 16 I CB 0.635 38.643 38.000 0.012 0.000 1.095 16 I HN 0.537 nan 8.210 nan 0.000 0.411 17 T N -0.474 114.093 114.554 0.023 0.000 2.843 17 T HA 0.210 4.555 4.350 -0.008 0.000 0.302 17 T C -0.358 174.266 174.700 -0.126 0.000 1.232 17 T CA -0.086 61.988 62.100 -0.044 0.000 1.009 17 T CB 1.676 70.528 68.868 -0.026 0.000 1.254 17 T HN 0.174 nan 8.240 nan 0.000 0.504 18 D N -0.505 119.658 120.400 -0.395 0.000 2.339 18 D HA 0.025 4.660 4.640 -0.008 0.000 0.217 18 D C 1.518 177.432 176.300 -0.643 0.000 1.050 18 D CA 0.277 53.589 54.000 -1.147 0.000 0.856 18 D CB -0.010 39.969 40.800 -1.370 0.000 0.922 18 D HN 0.353 nan 8.370 nan 0.000 0.518 19 S N -0.774 114.839 115.700 -0.144 0.000 2.502 19 S HA 0.064 4.529 4.470 -0.008 0.000 0.215 19 S C 0.987 175.737 174.600 0.249 0.000 1.009 19 S CA -0.153 58.132 58.200 0.141 0.000 0.908 19 S CB -0.629 62.596 63.200 0.042 0.000 0.801 19 S HN 0.272 nan 8.310 nan 0.000 0.505 20 S N 1.797 117.605 115.700 0.180 0.000 2.558 20 S HA 0.226 4.691 4.470 -0.008 0.000 0.291 20 S C 1.229 176.005 174.600 0.293 0.000 1.306 20 S CA -0.556 57.758 58.200 0.190 0.000 1.056 20 S CB -0.225 63.060 63.200 0.141 0.000 0.836 20 S HN 0.352 nan 8.310 nan 0.000 0.504 21 I N 2.302 122.988 120.570 0.194 0.000 2.151 21 I HA -0.284 3.881 4.170 -0.008 0.000 0.243 21 I C 2.893 179.131 176.117 0.202 0.000 1.080 21 I CA 1.737 63.151 61.300 0.190 0.000 1.339 21 I CB -1.137 36.938 38.000 0.125 0.000 1.039 21 I HN 0.897 nan 8.210 nan 0.000 0.409 22 A N 0.898 123.812 122.820 0.157 0.000 1.903 22 A HA -0.315 4.000 4.320 -0.008 0.000 0.219 22 A C 2.263 179.911 177.584 0.106 0.000 1.191 22 A CA 2.059 54.165 52.037 0.115 0.000 0.638 22 A CB -1.190 17.865 19.000 0.091 0.000 0.823 22 A HN 0.485 nan 8.150 nan 0.000 0.451 23 F N 0.268 120.236 119.950 0.029 0.000 2.095 23 F HA -0.237 4.284 4.527 -0.009 0.000 0.298 23 F C 2.537 178.262 175.800 -0.124 0.000 1.104 23 F CA 2.355 60.312 58.000 -0.072 0.000 1.232 23 F CB -0.336 38.575 39.000 -0.148 0.000 0.987 23 F HN 0.403 nan 8.300 nan 0.000 0.475 24 H N -0.109 119.060 119.070 0.165 0.000 2.423 24 H HA -0.075 4.476 4.556 -0.008 0.000 0.297 24 H C 2.467 177.783 175.328 -0.020 0.000 1.075 24 H CA 1.813 57.906 56.048 0.075 0.000 1.342 24 H CB -0.352 29.492 29.762 0.137 0.000 1.395 24 H HN 0.354 nan 8.280 nan 0.000 0.530 25 I N 0.845 121.474 120.570 0.098 0.000 2.142 25 I HA -0.249 3.916 4.170 -0.008 0.000 0.240 25 I C 2.869 178.966 176.117 -0.034 0.000 1.078 25 I CA 1.079 62.406 61.300 0.044 0.000 1.343 25 I CB -0.277 37.756 38.000 0.056 0.000 1.046 25 I HN 0.154 nan 8.210 nan 0.000 0.405 26 A N 0.720 123.475 122.820 -0.108 0.000 1.877 26 A HA -0.253 4.062 4.320 -0.008 0.000 0.216 26 A C 2.446 179.897 177.584 -0.223 0.000 1.186 26 A CA 1.924 53.861 52.037 -0.167 0.000 0.620 26 A CB -0.684 18.180 19.000 -0.227 0.000 0.822 26 A HN 0.390 nan 8.150 nan 0.000 0.443 27 R N -0.258 120.033 120.500 -0.347 0.000 2.070 27 R HA -0.107 4.228 4.340 -0.008 0.000 0.233 27 R C 1.951 178.181 176.300 -0.116 0.000 1.137 27 R CA 2.017 57.944 56.100 -0.289 0.000 0.945 27 R CB -0.603 29.484 30.300 -0.355 0.000 0.845 27 R HN 0.259 nan 8.270 nan 0.000 0.430 28 V N 1.618 121.500 119.914 -0.052 0.000 2.255 28 V HA -0.285 3.830 4.120 -0.008 0.000 0.247 28 V C 2.644 178.733 176.094 -0.009 0.000 1.051 28 V CA 2.043 64.341 62.300 -0.003 0.000 1.018 28 V CB -1.057 30.788 31.823 0.036 0.000 0.641 28 V HN 0.613 nan 8.190 nan 0.000 0.445 29 A N -0.822 121.989 122.820 -0.017 0.000 1.873 29 A HA -0.363 3.952 4.320 -0.008 0.000 0.218 29 A C 2.197 179.769 177.584 -0.019 0.000 1.193 29 A CA 2.462 54.494 52.037 -0.009 0.000 0.629 29 A CB -0.639 18.353 19.000 -0.014 0.000 0.826 29 A HN 0.645 nan 8.150 nan 0.000 0.447 30 Q N -0.803 118.969 119.800 -0.046 0.000 2.084 30 Q HA -0.204 4.131 4.340 -0.008 0.000 0.202 30 Q C 1.992 177.977 176.000 -0.026 0.000 0.978 30 Q CA 1.639 57.416 55.803 -0.043 0.000 0.844 30 Q CB -0.214 28.482 28.738 -0.070 0.000 0.898 30 Q HN 0.793 nan 8.270 nan 0.000 0.426 31 E N 0.179 120.364 120.200 -0.025 0.000 2.209 31 E HA -0.182 4.163 4.350 -0.008 0.000 0.196 31 E C 1.539 178.140 176.600 0.002 0.000 0.993 31 E CA 0.629 57.024 56.400 -0.009 0.000 0.819 31 E CB 0.115 29.813 29.700 -0.003 0.000 0.745 31 E HN 0.224 nan 8.360 nan 0.000 0.477 32 Q N -0.773 119.030 119.800 0.006 0.000 2.320 32 Q HA 0.104 4.439 4.340 -0.008 0.000 0.201 32 Q C 0.985 176.997 176.000 0.020 0.000 0.910 32 Q CA 0.593 56.407 55.803 0.019 0.000 0.946 32 Q CB 1.194 29.949 28.738 0.029 0.000 1.062 32 Q HN 0.417 nan 8.270 nan 0.000 0.503 33 G N 0.158 108.963 108.800 0.009 0.000 2.157 33 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.239 33 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.239 33 G C 0.397 175.302 174.900 0.008 0.000 0.982 33 G CA 0.095 45.201 45.100 0.010 0.000 0.650 33 G HN 0.576 nan 8.290 nan 0.000 0.527 34 A N -0.190 122.633 122.820 0.005 0.000 2.466 34 A HA 0.565 4.880 4.320 -0.008 0.000 0.238 34 A C 0.633 178.212 177.584 -0.009 0.000 1.074 34 A CA 0.696 52.733 52.037 0.001 0.000 0.774 34 A CB 0.482 19.482 19.000 0.000 0.000 1.015 34 A HN 0.568 nan 8.150 nan 0.000 0.498 35 Q N 1.901 121.697 119.800 -0.008 0.000 2.368 35 Q HA 0.506 4.841 4.340 -0.008 0.000 0.263 35 Q C -1.480 174.511 176.000 -0.015 0.000 1.009 35 Q CA -0.197 55.599 55.803 -0.012 0.000 0.818 35 Q CB 0.718 29.451 28.738 -0.007 0.000 1.239 35 Q HN 0.725 nan 8.270 nan 0.000 0.464 36 L N 2.824 124.033 121.223 -0.023 0.000 2.344 36 L HA 0.622 4.957 4.340 -0.008 0.000 0.272 36 L C -0.265 176.592 176.870 -0.023 0.000 1.035 36 L CA -1.047 53.777 54.840 -0.026 0.000 0.807 36 L CB 1.804 43.838 42.059 -0.041 0.000 1.237 36 L HN 0.270 nan 8.230 nan 0.000 0.442 37 V N 3.387 123.289 119.914 -0.020 0.000 2.495 37 V HA 0.472 4.587 4.120 -0.008 0.000 0.298 37 V C -0.062 176.021 176.094 -0.018 0.000 1.031 37 V CA -0.479 61.810 62.300 -0.018 0.000 0.871 37 V CB 2.035 33.848 31.823 -0.017 0.000 0.988 37 V HN 0.483 nan 8.190 nan 0.000 0.432 38 L N 4.194 125.407 121.223 -0.015 0.000 2.334 38 L HA 0.799 5.134 4.340 -0.008 0.000 0.273 38 L C 0.292 177.160 176.870 -0.003 0.000 1.013 38 L CA -0.426 54.408 54.840 -0.010 0.000 0.816 38 L CB 2.235 44.288 42.059 -0.010 0.000 1.278 38 L HN 0.776 nan 8.230 nan 0.000 0.431 39 T N -1.179 113.377 114.554 0.003 0.000 2.932 39 T HA 0.921 5.266 4.350 -0.008 0.000 0.289 39 T C -0.216 174.502 174.700 0.031 0.000 1.039 39 T CA -0.655 61.453 62.100 0.012 0.000 1.024 39 T CB 2.283 71.154 68.868 0.005 0.000 1.090 39 T HN 0.886 nan 8.240 nan 0.000 0.496 40 G N -0.145 108.692 108.800 0.063 0.000 2.576 40 G HA2 0.557 4.512 3.960 -0.008 0.000 0.290 40 G HA3 0.557 4.512 3.960 -0.008 0.000 0.290 40 G C -1.159 173.866 174.900 0.209 0.000 1.442 40 G CA -0.620 44.538 45.100 0.096 0.000 0.792 40 G HN 0.655 nan 8.290 nan 0.000 0.491 41 F N -0.133 119.806 119.950 -0.018 0.000 2.009 41 F HA 0.244 4.766 4.527 -0.009 0.000 0.228 41 F C 2.181 177.967 175.800 -0.024 0.000 1.168 41 F CA 1.379 59.373 58.000 -0.010 0.000 1.286 41 F CB 0.017 39.009 39.000 -0.014 0.000 1.725 41 F HN 0.468 nan 8.300 nan 0.000 0.418 42 D N 0.470 120.622 120.400 -0.414 0.000 2.183 42 D HA -0.114 4.521 4.640 -0.008 0.000 0.203 42 D C 0.857 176.941 176.300 -0.360 0.000 0.969 42 D CA 1.023 54.631 54.000 -0.653 0.000 0.842 42 D CB -0.326 40.207 40.800 -0.445 0.000 0.957 42 D HN 0.195 nan 8.370 nan 0.000 0.484 43 R N -0.145 120.233 120.500 -0.204 0.000 3.026 43 R HA 0.330 4.665 4.340 -0.008 0.000 0.317 43 R C 0.895 177.143 176.300 -0.086 0.000 1.278 43 R CA -0.248 55.773 56.100 -0.131 0.000 1.407 43 R CB 0.012 30.254 30.300 -0.097 0.000 1.368 43 R HN -0.003 nan 8.270 nan 0.000 0.612 44 L N 0.110 121.281 121.223 -0.087 0.000 2.261 44 L HA -0.195 4.140 4.340 -0.008 0.000 0.216 44 L C 1.427 178.282 176.870 -0.024 0.000 1.114 44 L CA 1.783 56.601 54.840 -0.037 0.000 0.777 44 L CB 0.130 42.176 42.059 -0.021 0.000 0.910 44 L HN 0.255 nan 8.230 nan 0.000 0.440 45 R N -1.489 118.991 120.500 -0.034 0.000 2.090 45 R HA 0.040 4.375 4.340 -0.008 0.000 0.219 45 R C 2.043 178.330 176.300 -0.021 0.000 1.100 45 R CA 0.723 56.809 56.100 -0.024 0.000 0.991 45 R CB -0.711 29.572 30.300 -0.028 0.000 0.893 45 R HN 0.226 nan 8.270 nan 0.000 0.443 46 L N 0.719 121.924 121.223 -0.029 0.000 2.127 46 L HA -0.150 4.185 4.340 -0.008 0.000 0.211 46 L C 1.855 178.717 176.870 -0.013 0.000 1.089 46 L CA 1.437 56.261 54.840 -0.026 0.000 0.757 46 L CB -0.115 41.923 42.059 -0.035 0.000 0.899 46 L HN 0.209 nan 8.230 nan 0.000 0.434 47 I N -1.142 119.423 120.570 -0.009 0.000 2.202 47 I HA -0.267 3.898 4.170 -0.008 0.000 0.242 47 I C 2.502 178.632 176.117 0.022 0.000 1.091 47 I CA 0.806 62.113 61.300 0.011 0.000 1.368 47 I CB -0.441 37.567 38.000 0.014 0.000 1.058 47 I HN 0.347 nan 8.210 nan 0.000 0.410 48 Q N 1.047 120.853 119.800 0.011 0.000 2.170 48 Q HA -0.200 4.135 4.340 -0.008 0.000 0.203 48 Q C 2.203 178.213 176.000 0.017 0.000 0.976 48 Q CA 1.516 57.326 55.803 0.013 0.000 0.858 48 Q CB -0.291 28.449 28.738 0.003 0.000 0.907 48 Q HN 0.377 nan 8.270 nan 0.000 0.433 49 R N -0.512 119.994 120.500 0.009 0.000 2.073 49 R HA -0.082 4.253 4.340 -0.008 0.000 0.234 49 R C 2.203 178.517 176.300 0.023 0.000 1.134 49 R CA 1.163 57.267 56.100 0.007 0.000 0.952 49 R CB -0.102 30.194 30.300 -0.007 0.000 0.850 49 R HN 0.209 nan 8.270 nan 0.000 0.433 50 I N 0.508 121.097 120.570 0.031 0.000 2.286 50 I HA -0.194 3.971 4.170 -0.008 0.000 0.245 50 I C 2.304 178.539 176.117 0.197 0.000 1.104 50 I CA 1.761 63.096 61.300 0.058 0.000 1.397 50 I CB -1.254 36.759 38.000 0.022 0.000 1.072 50 I HN 0.360 nan 8.210 nan 0.000 0.417 51 T N -2.162 112.483 114.554 0.152 0.000 3.077 51 T HA -0.133 4.212 4.350 -0.008 0.000 0.269 51 T C 1.262 176.015 174.700 0.088 0.000 1.146 51 T CA 1.037 63.211 62.100 0.123 0.000 1.091 51 T CB -0.315 68.580 68.868 0.045 0.000 0.892 51 T HN 0.151 nan 8.240 nan 0.000 0.533 52 D N 1.449 121.902 120.400 0.089 0.000 2.234 52 D HA 0.028 4.663 4.640 -0.008 0.000 0.205 52 D C 2.141 178.493 176.300 0.086 0.000 0.962 52 D CA 0.498 54.534 54.000 0.059 0.000 0.855 52 D CB -0.090 40.733 40.800 0.037 0.000 0.951 52 D HN 0.468 nan 8.370 nan 0.000 0.500 53 R N 0.275 120.872 120.500 0.161 0.000 2.328 53 R HA 0.109 4.444 4.340 -0.008 0.000 0.200 53 R C 0.504 176.967 176.300 0.272 0.000 0.983 53 R CA 0.039 56.258 56.100 0.198 0.000 1.062 53 R CB -0.075 30.314 30.300 0.147 0.000 0.956 53 R HN 0.208 nan 8.270 nan 0.000 0.479 54 L N 1.799 123.096 121.223 0.123 0.000 2.350 54 L HA 0.166 4.501 4.340 -0.008 0.000 0.275 54 L C -1.123 175.723 176.870 -0.041 0.000 1.099 54 L CA -1.999 52.796 54.840 -0.076 0.000 0.808 54 L CB 0.962 42.910 42.059 -0.185 0.000 1.149 54 L HN -0.202 nan 8.230 nan 0.000 0.442 55 P HA -0.172 nan 4.420 nan 0.000 0.216 55 P C -0.261 177.023 177.300 -0.027 0.000 1.154 55 P CA 1.154 64.235 63.100 -0.031 0.000 0.865 55 P CB 0.211 31.887 31.700 -0.039 0.000 0.789 56 A N -1.152 121.643 122.820 -0.041 0.000 2.380 56 A HA 0.509 4.824 4.320 -0.008 0.000 0.315 56 A C -0.230 177.335 177.584 -0.030 0.000 1.101 56 A CA -0.846 51.174 52.037 -0.029 0.000 0.771 56 A CB 1.032 20.016 19.000 -0.027 0.000 1.287 56 A HN 0.016 nan 8.150 nan 0.000 0.436 57 K N 0.713 121.101 120.400 -0.019 0.000 2.355 57 K HA 0.563 4.878 4.320 -0.008 0.000 0.270 57 K C -0.278 176.309 176.600 -0.022 0.000 1.003 57 K CA 0.424 56.701 56.287 -0.016 0.000 0.957 57 K CB 0.745 33.239 32.500 -0.009 0.000 0.939 57 K HN 1.031 nan 8.250 nan 0.000 0.482 58 A N 3.098 125.904 122.820 -0.022 0.000 2.486 58 A HA 0.482 4.797 4.320 -0.008 0.000 0.300 58 A C -2.709 174.865 177.584 -0.016 0.000 1.048 58 A CA -1.658 50.366 52.037 -0.023 0.000 0.696 58 A CB 1.254 20.234 19.000 -0.033 0.000 1.278 58 A HN 0.684 nan 8.150 nan 0.000 0.405 59 P HA 0.237 nan 4.420 nan 0.000 0.268 59 P C -0.703 176.590 177.300 -0.011 0.000 1.204 59 P CA -0.032 63.060 63.100 -0.012 0.000 0.768 59 P CB 0.530 32.222 31.700 -0.014 0.000 0.842 60 L N 4.632 125.851 121.223 -0.007 0.000 2.265 60 L HA 0.277 4.612 4.340 -0.008 0.000 0.288 60 L C -0.447 176.419 176.870 -0.007 0.000 1.058 60 L CA -0.202 54.636 54.840 -0.003 0.000 0.809 60 L CB -0.021 42.041 42.059 0.005 0.000 1.179 60 L HN 0.218 nan 8.230 nan 0.000 0.429 61 L N 3.976 125.193 121.223 -0.011 0.000 2.343 61 L HA 0.487 4.822 4.340 -0.008 0.000 0.275 61 L C 0.333 177.195 176.870 -0.014 0.000 1.056 61 L CA -0.689 54.137 54.840 -0.023 0.000 0.804 61 L CB 1.310 43.348 42.059 -0.035 0.000 1.203 61 L HN 0.589 nan 8.230 nan 0.000 0.440 62 E N 2.480 122.660 120.200 -0.033 0.000 2.360 62 E HA 0.332 4.677 4.350 -0.008 0.000 0.269 62 E C -1.356 175.201 176.600 -0.072 0.000 1.022 62 E CA -0.468 55.929 56.400 -0.005 0.000 0.887 62 E CB 1.026 30.720 29.700 -0.010 0.000 0.990 62 E HN 0.375 nan 8.360 nan 0.000 0.426 63 L N 5.240 126.499 121.223 0.059 0.000 2.680 63 L HA 0.235 4.570 4.340 -0.008 0.000 0.260 63 L C -1.787 175.076 176.870 -0.013 0.000 0.975 63 L CA -0.469 54.407 54.840 0.060 0.000 0.920 63 L CB 1.673 43.740 42.059 0.013 0.000 1.234 63 L HN 0.473 nan 8.230 nan 0.000 0.429 64 D N 3.166 123.463 120.400 -0.170 0.000 2.359 64 D HA 0.211 4.846 4.640 -0.008 0.000 0.230 64 D C 1.280 177.358 176.300 -0.370 0.000 1.118 64 D CA 0.043 53.596 54.000 -0.745 0.000 0.844 64 D CB 1.772 41.578 40.800 -1.656 0.000 1.059 64 D HN 0.426 nan 8.370 nan 0.000 0.493 65 V N 2.243 122.027 119.914 -0.216 0.000 2.759 65 V HA -0.182 3.933 4.120 -0.008 0.000 0.256 65 V C 1.588 177.603 176.094 -0.131 0.000 1.080 65 V CA 1.263 63.511 62.300 -0.086 0.000 1.101 65 V CB -0.737 31.103 31.823 0.029 0.000 0.698 65 V HN 0.513 nan 8.190 nan 0.000 0.477 66 Q N 1.016 120.611 119.800 -0.341 0.000 2.435 66 Q HA 0.052 4.387 4.340 -0.008 0.000 0.207 66 Q C 0.799 176.651 176.000 -0.248 0.000 0.956 66 Q CA 0.618 56.132 55.803 -0.481 0.000 0.917 66 Q CB -0.163 28.221 28.738 -0.590 0.000 0.997 66 Q HN 0.828 nan 8.270 nan 0.000 0.497 67 N N 1.058 119.570 118.700 -0.314 0.000 2.420 67 N HA -0.011 4.724 4.740 -0.008 0.000 0.249 67 N C 0.569 175.998 175.510 -0.135 0.000 1.033 67 N CA -0.134 52.717 53.050 -0.331 0.000 0.944 67 N CB 0.675 38.681 38.487 -0.802 0.000 1.113 67 N HN -0.039 nan 8.380 nan 0.000 0.502 68 E N 1.529 121.702 120.200 -0.046 0.000 2.204 68 E HA -0.191 4.154 4.350 -0.008 0.000 0.194 68 E C 1.084 177.702 176.600 0.031 0.000 0.989 68 E CA 0.708 57.122 56.400 0.023 0.000 0.824 68 E CB 0.219 29.944 29.700 0.043 0.000 0.756 68 E HN 0.718 nan 8.360 nan 0.000 0.477 69 E N 0.482 120.698 120.200 0.026 0.000 2.076 69 E HA -0.147 4.198 4.350 -0.008 0.000 0.190 69 E C 1.687 178.376 176.600 0.148 0.000 0.979 69 E CA 0.704 57.149 56.400 0.074 0.000 0.807 69 E CB -0.012 29.734 29.700 0.077 0.000 0.761 69 E HN 0.276 nan 8.360 nan 0.000 0.454 70 H N 0.558 119.595 119.070 -0.054 0.000 2.319 70 H HA -0.143 4.408 4.556 -0.009 0.000 0.297 70 H C 1.965 177.264 175.328 -0.048 0.000 1.097 70 H CA 1.266 57.274 56.048 -0.067 0.000 1.285 70 H CB -0.293 29.391 29.762 -0.130 0.000 1.368 70 H HN 0.129 nan 8.280 nan 0.000 0.495 71 L N 0.211 121.497 121.223 0.105 0.000 2.017 71 L HA -0.077 4.258 4.340 -0.008 0.000 0.208 71 L C 2.571 179.458 176.870 0.029 0.000 1.073 71 L CA 1.844 56.713 54.840 0.048 0.000 0.745 71 L CB -1.521 40.567 42.059 0.049 0.000 0.894 71 L HN 0.300 nan 8.230 nan 0.000 0.432 72 A N -1.034 121.807 122.820 0.036 0.000 2.015 72 A HA -0.152 4.163 4.320 -0.008 0.000 0.219 72 A C 2.412 180.004 177.584 0.013 0.000 1.163 72 A CA 1.809 53.860 52.037 0.023 0.000 0.646 72 A CB -0.517 18.499 19.000 0.027 0.000 0.806 72 A HN 0.556 nan 8.150 nan 0.000 0.448 73 S N -1.112 114.596 115.700 0.014 0.000 2.503 73 S HA 0.149 4.614 4.470 -0.008 0.000 0.215 73 S C 1.792 176.380 174.600 -0.020 0.000 1.003 73 S CA 0.430 58.627 58.200 -0.005 0.000 0.910 73 S CB -0.448 62.745 63.200 -0.013 0.000 0.790 73 S HN 0.403 nan 8.310 nan 0.000 0.514 74 L N 1.465 122.677 121.223 -0.019 0.000 2.010 74 L HA -0.247 4.088 4.340 -0.008 0.000 0.219 74 L C 3.007 179.860 176.870 -0.028 0.000 1.077 74 L CA 2.136 56.959 54.840 -0.028 0.000 0.773 74 L CB -1.057 40.990 42.059 -0.019 0.000 0.892 74 L HN 0.536 nan 8.230 nan 0.000 0.436 75 A N -0.428 122.377 122.820 -0.025 0.000 1.883 75 A HA -0.196 4.119 4.320 -0.008 0.000 0.217 75 A C 2.284 179.856 177.584 -0.020 0.000 1.186 75 A CA 1.919 53.940 52.037 -0.026 0.000 0.624 75 A CB -1.336 17.648 19.000 -0.025 0.000 0.822 75 A HN 0.557 nan 8.150 nan 0.000 0.444 76 G N -0.731 108.059 108.800 -0.017 0.000 2.408 76 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.217 76 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.217 76 G C 1.750 176.639 174.900 -0.018 0.000 1.150 76 G CA 0.853 45.945 45.100 -0.014 0.000 0.776 76 G HN 0.602 nan 8.290 nan 0.000 0.542 77 R N -0.198 120.287 120.500 -0.025 0.000 2.092 77 R HA 0.029 4.364 4.340 -0.008 0.000 0.231 77 R C 2.589 178.874 176.300 -0.026 0.000 1.119 77 R CA 0.949 57.031 56.100 -0.030 0.000 0.970 77 R CB -0.578 29.695 30.300 -0.044 0.000 0.864 77 R HN 0.271 nan 8.270 nan 0.000 0.440 78 V N 0.781 120.680 119.914 -0.026 0.000 2.295 78 V HA -0.244 3.871 4.120 -0.008 0.000 0.246 78 V C 2.153 178.236 176.094 -0.019 0.000 1.049 78 V CA 2.203 64.489 62.300 -0.023 0.000 1.024 78 V CB -0.504 31.304 31.823 -0.025 0.000 0.648 78 V HN 0.401 nan 8.190 nan 0.000 0.447 79 T N 0.361 114.905 114.554 -0.017 0.000 2.708 79 T HA -0.219 4.126 4.350 -0.008 0.000 0.266 79 T C 1.838 176.531 174.700 -0.011 0.000 1.037 79 T CA 1.799 63.892 62.100 -0.012 0.000 1.146 79 T CB -0.334 68.528 68.868 -0.010 0.000 0.865 79 T HN 0.831 nan 8.240 nan 0.000 0.435 80 E N 1.880 122.072 120.200 -0.012 0.000 2.118 80 E HA -0.138 4.207 4.350 -0.008 0.000 0.195 80 E C 2.371 178.964 176.600 -0.012 0.000 0.992 80 E CA 1.319 57.712 56.400 -0.011 0.000 0.804 80 E CB -0.378 29.315 29.700 -0.012 0.000 0.741 80 E HN 0.483 nan 8.360 nan 0.000 0.458 81 A N 2.091 124.902 122.820 -0.014 0.000 1.972 81 A HA -0.076 4.239 4.320 -0.008 0.000 0.219 81 A C 2.330 179.907 177.584 -0.012 0.000 1.169 81 A CA 1.470 53.499 52.037 -0.014 0.000 0.635 81 A CB -0.723 18.267 19.000 -0.016 0.000 0.810 81 A HN 0.568 nan 8.150 nan 0.000 0.446 82 I N -4.719 115.845 120.570 -0.011 0.000 4.018 82 I HA 0.510 4.675 4.170 -0.008 0.000 0.337 82 I C 0.809 176.922 176.117 -0.007 0.000 1.327 82 I CA 0.186 61.481 61.300 -0.009 0.000 1.100 82 I CB -0.318 37.676 38.000 -0.010 0.000 1.025 82 I HN 0.352 nan 8.210 nan 0.000 0.396 83 G N 2.199 110.995 108.800 -0.007 0.000 2.999 83 G HA2 0.057 4.012 3.960 -0.008 0.000 0.686 83 G HA3 0.057 4.012 3.960 -0.008 0.000 0.686 83 G C 0.067 174.965 174.900 -0.004 0.000 1.057 83 G CA -0.515 44.582 45.100 -0.005 0.000 0.784 83 G HN 0.908 nan 8.290 nan 0.000 0.575 84 A N 1.223 124.041 122.820 -0.003 0.000 2.615 84 A HA 0.578 4.893 4.320 -0.008 0.000 0.230 84 A C 2.360 179.943 177.584 -0.000 0.000 1.062 84 A CA 2.499 54.535 52.037 -0.002 0.000 0.758 84 A CB -0.168 18.831 19.000 -0.001 0.000 0.995 84 A HN 3.034 nan 8.150 nan 0.000 0.511 85 G N 1.115 109.916 108.800 0.001 0.000 2.257 85 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.267 85 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.267 85 G C 0.231 175.133 174.900 0.002 0.000 0.984 85 G CA 0.604 45.705 45.100 0.002 0.000 0.626 85 G HN 0.955 nan 8.290 nan 0.000 0.540 86 N N 0.724 119.424 118.700 0.000 0.000 2.456 86 N HA 0.614 5.349 4.740 -0.008 0.000 0.296 86 N C 0.040 175.549 175.510 -0.001 0.000 1.102 86 N CA -0.050 53.000 53.050 -0.000 0.000 0.924 86 N CB 1.316 39.801 38.487 -0.002 0.000 1.186 86 N HN 0.415 nan 8.380 nan 0.000 0.492 87 K N 0.770 121.169 120.400 -0.001 0.000 2.400 87 K HA 0.500 4.815 4.320 -0.008 0.000 0.246 87 K C -0.438 176.158 176.600 -0.007 0.000 0.995 87 K CA -0.796 55.489 56.287 -0.003 0.000 0.840 87 K CB 1.988 34.491 32.500 0.005 0.000 1.293 87 K HN 0.235 nan 8.250 nan 0.000 0.445 88 L N 1.730 122.944 121.223 -0.014 0.000 2.371 88 L HA 0.100 4.435 4.340 -0.008 0.000 0.272 88 L C 0.790 177.652 176.870 -0.012 0.000 1.124 88 L CA 0.002 54.833 54.840 -0.016 0.000 0.816 88 L CB 0.592 42.635 42.059 -0.027 0.000 1.129 88 L HN 0.652 nan 8.230 nan 0.000 0.448 89 D N 1.631 122.027 120.400 -0.007 0.000 2.355 89 D HA 0.115 4.750 4.640 -0.008 0.000 0.206 89 D C 0.648 176.947 176.300 -0.002 0.000 1.010 89 D CA 0.427 54.425 54.000 -0.003 0.000 0.875 89 D CB 0.968 41.769 40.800 0.001 0.000 0.966 89 D HN 0.640 nan 8.370 nan 0.000 0.512 90 G N 0.170 108.969 108.800 -0.002 0.000 2.620 90 G HA2 0.514 4.469 3.960 -0.008 0.000 0.301 90 G HA3 0.514 4.469 3.960 -0.008 0.000 0.301 90 G C -1.359 173.542 174.900 0.001 0.000 1.347 90 G CA -0.344 44.760 45.100 0.007 0.000 0.971 90 G HN -0.064 nan 8.290 nan 0.000 0.488 91 V N 1.127 121.047 119.914 0.011 0.000 2.569 91 V HA 0.470 4.585 4.120 -0.008 0.000 0.301 91 V C -0.544 175.587 176.094 0.062 0.000 1.044 91 V CA -0.672 61.636 62.300 0.014 0.000 0.874 91 V CB 1.827 33.634 31.823 -0.027 0.000 1.002 91 V HN 0.634 nan 8.190 nan 0.000 0.424 92 V N 4.232 124.191 119.914 0.074 0.000 2.357 92 V HA 0.395 4.510 4.120 -0.008 0.000 0.284 92 V C -0.115 176.075 176.094 0.160 0.000 1.018 92 V CA -0.618 61.755 62.300 0.122 0.000 0.841 92 V CB 1.383 33.258 31.823 0.086 0.000 0.991 92 V HN 0.877 nan 8.190 nan 0.000 0.437 93 H N 4.994 124.153 119.070 0.149 0.000 2.690 93 H HA 0.578 5.130 4.556 -0.007 0.000 0.289 93 H C -0.038 175.385 175.328 0.159 0.000 1.089 93 H CA -0.053 56.103 56.048 0.181 0.000 1.299 93 H CB 1.521 31.496 29.762 0.355 0.000 1.405 93 H HN 0.719 nan 8.280 nan 0.000 0.463 94 A N 7.658 130.463 122.820 -0.024 0.000 2.956 94 A HA 0.310 4.625 4.320 -0.008 0.000 0.294 94 A C -0.345 177.209 177.584 -0.050 0.000 0.993 94 A CA -0.423 51.639 52.037 0.041 0.000 1.032 94 A CB -0.287 18.752 19.000 0.065 0.000 1.129 94 A HN 0.582 nan 8.150 nan 0.000 0.505 95 I N 0.605 121.035 120.570 -0.234 0.000 2.378 95 I HA 0.636 4.801 4.170 -0.008 0.000 0.291 95 I C 0.405 176.570 176.117 0.080 0.000 0.992 95 I CA -0.459 60.747 61.300 -0.156 0.000 1.154 95 I CB 2.212 40.008 38.000 -0.340 0.000 1.315 95 I HN 0.358 nan 8.210 nan 0.000 0.448 96 G N 5.900 114.789 108.800 0.148 0.000 2.760 96 G HA2 0.646 4.601 3.960 -0.008 0.000 0.296 96 G HA3 0.646 4.601 3.960 -0.008 0.000 0.296 96 G C -1.970 173.091 174.900 0.268 0.000 1.427 96 G CA -0.334 44.893 45.100 0.212 0.000 1.109 96 G HN 0.334 nan 8.290 nan 0.000 0.553 97 F N 2.383 122.365 119.950 0.054 0.000 2.650 97 F HA 0.817 5.339 4.527 -0.008 0.000 0.310 97 F C -1.661 174.147 175.800 0.014 0.000 1.112 97 F CA -1.387 56.628 58.000 0.024 0.000 0.986 97 F CB 2.581 41.595 39.000 0.024 0.000 1.285 97 F HN 0.536 nan 8.300 nan 0.000 0.440 98 M N 8.112 127.156 119.600 -0.927 0.000 2.165 98 M HA 0.542 5.017 4.480 -0.008 0.000 0.283 98 M C -2.783 172.845 176.300 -1.121 0.000 0.978 98 M CA -2.660 52.161 55.300 -0.799 0.000 0.948 98 M CB 1.586 33.965 32.600 -0.368 0.000 1.599 98 M HN 0.229 nan 8.290 nan 0.000 0.450 99 P HA -0.017 nan 4.420 nan 0.000 0.261 99 P C -0.250 176.890 177.300 -0.267 0.000 1.165 99 P CA 0.425 63.258 63.100 -0.444 0.000 0.759 99 P CB 0.435 32.015 31.700 -0.201 0.000 0.772 100 Q N 1.340 121.054 119.800 -0.143 0.000 2.488 100 Q HA -0.102 4.232 4.340 -0.008 0.000 0.211 100 Q C 1.864 177.846 176.000 -0.030 0.000 0.967 100 Q CA 1.145 56.904 55.803 -0.074 0.000 0.926 100 Q CB -0.490 28.235 28.738 -0.020 0.000 0.992 100 Q HN 0.445 nan 8.270 nan 0.000 0.506 101 T N -1.530 112.999 114.554 -0.042 0.000 2.759 101 T HA -0.137 4.208 4.350 -0.008 0.000 0.269 101 T C 1.334 176.044 174.700 0.017 0.000 1.042 101 T CA 1.426 63.514 62.100 -0.020 0.000 1.140 101 T CB -0.235 68.601 68.868 -0.054 0.000 0.864 101 T HN 0.533 nan 8.240 nan 0.000 0.455 102 G N -0.101 108.696 108.800 -0.006 0.000 2.985 102 G HA2 0.365 4.320 3.960 -0.008 0.000 0.209 102 G HA3 0.365 4.320 3.960 -0.008 0.000 0.209 102 G C 0.248 175.241 174.900 0.156 0.000 1.165 102 G CA -0.137 45.054 45.100 0.151 0.000 0.776 102 G HN 0.401 nan 8.290 nan 0.000 0.541 103 M N -1.472 118.162 119.600 0.057 0.000 2.575 103 M HA 0.489 4.964 4.480 -0.008 0.000 0.284 103 M C 0.850 177.181 176.300 0.051 0.000 1.253 103 M CA 0.077 55.395 55.300 0.029 0.000 0.861 103 M CB 2.329 34.893 32.600 -0.060 0.000 1.733 103 M HN 0.307 nan 8.290 nan 0.000 0.462 104 G N 1.562 110.403 108.800 0.069 0.000 2.687 104 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.303 104 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.303 104 G C 0.457 175.398 174.900 0.068 0.000 1.209 104 G CA 0.372 45.513 45.100 0.069 0.000 0.968 104 G HN 0.636 nan 8.290 nan 0.000 0.549 105 I N 2.643 123.246 120.570 0.056 0.000 3.226 105 I HA 0.133 4.298 4.170 -0.008 0.000 0.277 105 I C 1.091 177.243 176.117 0.059 0.000 1.243 105 I CA 0.690 62.022 61.300 0.053 0.000 1.459 105 I CB -0.873 37.152 38.000 0.043 0.000 1.093 105 I HN 0.461 nan 8.210 nan 0.000 0.453 106 N N 1.992 120.732 118.700 0.066 0.000 2.488 106 N HA 0.156 4.891 4.740 -0.008 0.000 0.274 106 N C -2.448 173.127 175.510 0.109 0.000 1.111 106 N CA -1.167 51.929 53.050 0.077 0.000 0.974 106 N CB 0.817 39.344 38.487 0.066 0.000 1.089 106 N HN -0.130 nan 8.380 nan 0.000 0.465 107 P HA -0.100 nan 4.420 nan 0.000 0.266 107 P C 0.133 177.564 177.300 0.219 0.000 1.180 107 P CA 0.261 63.445 63.100 0.141 0.000 0.765 107 P CB 0.283 32.073 31.700 0.149 0.000 0.806 108 F N 2.505 122.481 119.950 0.043 0.000 2.102 108 F HA -0.194 4.330 4.527 -0.006 0.000 0.298 108 F C 1.695 177.777 175.800 0.471 0.000 1.105 108 F CA 1.460 59.529 58.000 0.115 0.000 1.239 108 F CB -0.227 38.640 39.000 -0.221 0.000 0.991 108 F HN 0.141 nan 8.300 nan 0.000 0.474 109 F N 0.899 120.948 119.950 0.165 0.000 2.451 109 F HA -0.111 4.411 4.527 -0.009 0.000 0.299 109 F C 1.995 177.820 175.800 0.041 0.000 1.101 109 F CA 0.775 58.827 58.000 0.086 0.000 1.436 109 F CB -1.042 38.041 39.000 0.139 0.000 1.074 109 F HN 0.094 nan 8.300 nan 0.000 0.553 110 D N -0.140 120.397 120.400 0.228 0.000 2.301 110 D HA 0.110 4.745 4.640 -0.008 0.000 0.206 110 D C 1.203 177.517 176.300 0.023 0.000 0.979 110 D CA 0.397 54.464 54.000 0.111 0.000 0.874 110 D CB -0.357 40.504 40.800 0.101 0.000 0.968 110 D HN 0.023 nan 8.370 nan 0.000 0.510 111 A N 2.901 125.719 122.820 -0.003 0.000 2.558 111 A HA 0.114 4.429 4.320 -0.008 0.000 0.262 111 A C -2.087 175.348 177.584 -0.250 0.000 1.049 111 A CA -0.476 51.458 52.037 -0.172 0.000 0.804 111 A CB -0.470 18.323 19.000 -0.346 0.000 0.957 111 A HN -0.019 nan 8.150 nan 0.000 0.520 112 P HA 0.035 nan 4.420 nan 0.000 0.269 112 P C 0.586 177.747 177.300 -0.231 0.000 1.215 112 P CA -0.120 62.888 63.100 -0.154 0.000 0.780 112 P CB 0.328 31.964 31.700 -0.106 0.000 0.898 113 Y N 3.166 123.301 120.300 -0.275 0.000 2.165 113 Y HA -0.253 4.291 4.550 -0.010 0.000 0.286 113 Y C 2.336 178.096 175.900 -0.234 0.000 1.155 113 Y CA 2.152 60.066 58.100 -0.311 0.000 1.164 113 Y CB -1.090 37.228 38.460 -0.236 0.000 0.978 113 Y HN 0.452 nan 8.280 nan 0.000 0.513 114 A N 0.430 123.102 122.820 -0.246 0.000 1.909 114 A HA -0.344 3.971 4.320 -0.008 0.000 0.221 114 A C 1.927 179.326 177.584 -0.308 0.000 1.223 114 A CA 2.601 54.491 52.037 -0.245 0.000 0.658 114 A CB -1.146 17.788 19.000 -0.110 0.000 0.831 114 A HN 0.565 nan 8.150 nan 0.000 0.462 115 D N -0.912 119.315 120.400 -0.289 0.000 2.117 115 D HA -0.046 4.589 4.640 -0.008 0.000 0.198 115 D C 1.998 178.083 176.300 -0.360 0.000 0.982 115 D CA 1.263 55.104 54.000 -0.264 0.000 0.828 115 D CB -0.422 40.241 40.800 -0.228 0.000 0.967 115 D HN 0.224 nan 8.370 nan 0.000 0.464 116 V N 0.317 119.901 119.914 -0.549 0.000 2.343 116 V HA -0.221 3.894 4.120 -0.008 0.000 0.247 116 V C 2.492 178.289 176.094 -0.495 0.000 1.051 116 V CA 1.803 63.761 62.300 -0.570 0.000 1.036 116 V CB -0.608 30.675 31.823 -0.901 0.000 0.654 116 V HN 0.206 nan 8.190 nan 0.000 0.451 117 S N -0.612 114.592 115.700 -0.826 0.000 2.370 117 S HA -0.293 4.172 4.470 -0.008 0.000 0.226 117 S C 2.125 176.602 174.600 -0.205 0.000 1.033 117 S CA 2.288 60.126 58.200 -0.603 0.000 1.011 117 S CB -0.258 62.481 63.200 -0.769 0.000 0.852 117 S HN 0.633 nan 8.310 nan 0.000 0.457 118 K N 0.081 120.388 120.400 -0.155 0.000 2.002 118 K HA -0.041 4.274 4.320 -0.008 0.000 0.209 118 K C 2.211 178.868 176.600 0.095 0.000 1.048 118 K CA 1.468 57.769 56.287 0.024 0.000 0.930 118 K CB -0.937 31.584 32.500 0.034 0.000 0.714 118 K HN 0.405 nan 8.250 nan 0.000 0.438 119 G N 1.444 110.238 108.800 -0.011 0.000 2.446 119 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.217 119 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.217 119 G C 1.524 176.480 174.900 0.094 0.000 1.168 119 G CA 1.082 46.180 45.100 -0.004 0.000 0.771 119 G HN 0.307 nan 8.290 nan 0.000 0.551 120 I N -0.149 120.467 120.570 0.076 0.000 2.361 120 I HA -0.165 4.000 4.170 -0.008 0.000 0.251 120 I C 2.546 178.798 176.117 0.224 0.000 1.133 120 I CA 0.950 62.334 61.300 0.140 0.000 1.413 120 I CB -0.319 37.750 38.000 0.115 0.000 1.073 120 I HN 0.170 nan 8.210 nan 0.000 0.424 121 H N 1.546 120.664 119.070 0.080 0.000 2.290 121 H HA -0.138 4.413 4.556 -0.009 0.000 0.298 121 H C 2.201 177.652 175.328 0.206 0.000 1.087 121 H CA 1.952 58.063 56.048 0.105 0.000 1.291 121 H CB -0.187 29.577 29.762 0.003 0.000 1.369 121 H HN 0.256 nan 8.280 nan 0.000 0.492 122 I N -0.455 120.309 120.570 0.324 0.000 2.286 122 I HA -0.180 3.985 4.170 -0.008 0.000 0.245 122 I C 2.384 178.701 176.117 0.334 0.000 1.104 122 I CA 1.204 62.661 61.300 0.261 0.000 1.397 122 I CB -0.074 38.078 38.000 0.253 0.000 1.072 122 I HN 0.118 nan 8.210 nan 0.000 0.417 123 S N -0.081 115.801 115.700 0.304 0.000 2.439 123 S HA 0.185 4.650 4.470 -0.008 0.000 0.224 123 S C 1.697 176.457 174.600 0.267 0.000 1.029 123 S CA 0.879 59.256 58.200 0.295 0.000 0.946 123 S CB 0.355 63.676 63.200 0.202 0.000 0.797 123 S HN 0.507 nan 8.310 nan 0.000 0.504 124 A N -0.256 122.710 122.820 0.244 0.000 1.989 124 A HA 0.355 4.670 4.320 -0.008 0.000 0.201 124 A C 1.625 179.335 177.584 0.210 0.000 1.720 124 A CA -0.009 52.136 52.037 0.179 0.000 0.956 124 A CB -1.066 18.035 19.000 0.168 0.000 1.094 124 A HN 0.337 nan 8.150 nan 0.000 0.561 125 Y N 2.515 122.903 120.300 0.145 0.000 2.114 125 Y HA -0.280 4.264 4.550 -0.009 0.000 0.282 125 Y C 2.812 178.813 175.900 0.168 0.000 1.165 125 Y CA 2.664 60.839 58.100 0.124 0.000 1.148 125 Y CB -0.156 38.338 38.460 0.056 0.000 0.972 125 Y HN 0.409 nan 8.280 nan 0.000 0.504 126 S N -1.056 114.885 115.700 0.403 0.000 2.465 126 S HA -0.299 4.166 4.470 -0.008 0.000 0.241 126 S C 1.859 176.549 174.600 0.150 0.000 1.000 126 S CA 1.212 59.604 58.200 0.321 0.000 0.964 126 S CB -1.242 62.221 63.200 0.439 0.000 0.763 126 S HN 0.673 nan 8.310 nan 0.000 0.512 127 Y N 2.330 122.514 120.300 -0.193 0.000 2.200 127 Y HA 0.124 4.673 4.550 -0.003 0.000 0.290 127 Y C 2.624 178.396 175.900 -0.213 0.000 1.137 127 Y CA 0.919 58.759 58.100 -0.433 0.000 1.163 127 Y CB -0.892 37.241 38.460 -0.544 0.000 0.988 127 Y HN 0.339 nan 8.280 nan 0.000 0.518 128 A N -1.085 121.631 122.820 -0.174 0.000 1.969 128 A HA -0.131 4.184 4.320 -0.008 0.000 0.218 128 A C 2.383 179.786 177.584 -0.301 0.000 1.169 128 A CA 1.738 53.616 52.037 -0.265 0.000 0.635 128 A CB -1.001 17.833 19.000 -0.277 0.000 0.810 128 A HN 0.475 nan 8.150 nan 0.000 0.445 129 S N -0.317 115.204 115.700 -0.297 0.000 2.343 129 S HA -0.179 4.286 4.470 -0.008 0.000 0.219 129 S C 2.086 176.624 174.600 -0.104 0.000 1.033 129 S CA 1.838 59.947 58.200 -0.151 0.000 1.014 129 S CB -0.412 62.801 63.200 0.021 0.000 0.915 129 S HN 0.592 nan 8.310 nan 0.000 0.435 130 M N 1.140 120.688 119.600 -0.087 0.000 2.080 130 M HA -0.165 4.310 4.480 -0.008 0.000 0.260 130 M C 2.536 178.727 176.300 -0.182 0.000 1.068 130 M CA 1.543 56.788 55.300 -0.091 0.000 1.109 130 M CB -0.769 31.828 32.600 -0.005 0.000 1.342 130 M HN 0.410 nan 8.290 nan 0.000 0.405 131 A N 0.699 123.335 122.820 -0.307 0.000 1.896 131 A HA -0.295 4.020 4.320 -0.008 0.000 0.220 131 A C 2.146 179.592 177.584 -0.230 0.000 1.206 131 A CA 2.515 54.370 52.037 -0.305 0.000 0.647 131 A CB -0.938 17.847 19.000 -0.358 0.000 0.828 131 A HN 0.507 nan 8.150 nan 0.000 0.455 132 K N -0.668 119.624 120.400 -0.181 0.000 2.063 132 K HA -0.113 4.202 4.320 -0.008 0.000 0.208 132 K C 2.120 178.653 176.600 -0.111 0.000 1.048 132 K CA 1.372 57.583 56.287 -0.126 0.000 0.928 132 K CB -0.329 32.117 32.500 -0.091 0.000 0.713 132 K HN 0.416 nan 8.250 nan 0.000 0.442 133 A N 0.553 123.314 122.820 -0.099 0.000 1.968 133 A HA -0.024 4.291 4.320 -0.008 0.000 0.217 133 A C 1.923 179.452 177.584 -0.092 0.000 1.169 133 A CA 1.062 53.057 52.037 -0.070 0.000 0.638 133 A CB -0.184 18.791 19.000 -0.042 0.000 0.812 133 A HN 0.315 nan 8.150 nan 0.000 0.446 134 L N -1.339 119.804 121.223 -0.133 0.000 2.470 134 L HA 0.105 4.440 4.340 -0.008 0.000 0.219 134 L C 2.012 178.752 176.870 -0.216 0.000 1.071 134 L CA -0.239 54.518 54.840 -0.139 0.000 0.850 134 L CB -0.243 41.747 42.059 -0.115 0.000 1.040 134 L HN 0.162 nan 8.230 nan 0.000 0.475 135 L N 1.241 122.256 121.223 -0.346 0.000 2.021 135 L HA -0.159 4.176 4.340 -0.008 0.000 0.215 135 L C -0.125 176.366 176.870 -0.632 0.000 1.074 135 L CA 2.401 56.836 54.840 -0.677 0.000 0.760 135 L CB -2.092 39.331 42.059 -1.061 0.000 0.889 135 L HN 0.107 nan 8.230 nan 0.000 0.433 136 P HA -0.149 nan 4.420 nan 0.000 0.218 136 P C 1.255 178.556 177.300 0.002 0.000 1.146 136 P CA 1.423 64.517 63.100 -0.010 0.000 0.820 136 P CB -0.077 31.627 31.700 0.008 0.000 0.778 137 I N -6.994 113.543 120.570 -0.056 0.000 3.816 137 I HA 0.336 4.501 4.170 -0.008 0.000 0.334 137 I C 0.143 176.239 176.117 -0.035 0.000 1.551 137 I CA -0.198 61.085 61.300 -0.028 0.000 1.153 137 I CB -0.340 37.643 38.000 -0.028 0.000 1.197 137 I HN -0.263 nan 8.210 nan 0.000 0.439 138 M N 1.196 120.767 119.600 -0.047 0.000 2.436 138 M HA 0.433 4.908 4.480 -0.008 0.000 0.331 138 M C -0.464 175.849 176.300 0.022 0.000 1.135 138 M CA -0.553 54.728 55.300 -0.032 0.000 0.987 138 M CB 1.448 34.002 32.600 -0.076 0.000 1.687 138 M HN 0.074 nan 8.290 nan 0.000 0.445 139 N N 2.462 121.172 118.700 0.017 0.000 2.525 139 N HA 0.342 5.077 4.740 -0.008 0.000 0.271 139 N C -2.507 173.024 175.510 0.036 0.000 1.194 139 N CA -1.271 51.795 53.050 0.027 0.000 0.964 139 N CB 0.275 38.769 38.487 0.012 0.000 1.126 139 N HN 0.258 nan 8.380 nan 0.000 0.452 140 P HA 0.083 nan 4.420 nan 0.000 0.267 140 P C 0.740 178.047 177.300 0.013 0.000 1.200 140 P CA 0.499 63.620 63.100 0.035 0.000 0.772 140 P CB 0.432 32.146 31.700 0.023 0.000 0.855 141 G N 1.119 109.924 108.800 0.008 0.000 2.179 141 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.260 141 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.260 141 G C 0.655 175.552 174.900 -0.005 0.000 0.977 141 G CA -0.153 44.940 45.100 -0.011 0.000 0.641 141 G HN 0.896 nan 8.290 nan 0.000 0.533 142 G N -0.538 108.267 108.800 0.008 0.000 2.667 142 G HA2 0.543 4.498 3.960 -0.008 0.000 0.250 142 G HA3 0.543 4.498 3.960 -0.008 0.000 0.250 142 G C 0.077 174.983 174.900 0.010 0.000 1.212 142 G CA 0.969 46.072 45.100 0.006 0.000 0.874 142 G HN 1.351 nan 8.290 nan 0.000 0.561 143 S N -0.863 114.843 115.700 0.011 0.000 2.575 143 S HA 0.579 5.044 4.470 -0.008 0.000 0.278 143 S C -0.796 173.820 174.600 0.027 0.000 1.139 143 S CA -0.737 57.478 58.200 0.025 0.000 0.954 143 S CB 0.860 64.082 63.200 0.037 0.000 1.054 143 S HN 0.450 nan 8.310 nan 0.000 0.483 144 I N 4.181 124.776 120.570 0.041 0.000 2.389 144 I HA 0.565 4.730 4.170 -0.008 0.000 0.288 144 I C -0.519 175.697 176.117 0.165 0.000 0.999 144 I CA -0.890 60.442 61.300 0.054 0.000 1.129 144 I CB 1.845 39.817 38.000 -0.046 0.000 1.288 144 I HN 0.410 nan 8.210 nan 0.000 0.444 145 V N 6.067 126.098 119.914 0.195 0.000 2.588 145 V HA 0.901 5.016 4.120 -0.008 0.000 0.304 145 V C -0.109 176.177 176.094 0.320 0.000 1.042 145 V CA -0.001 62.432 62.300 0.222 0.000 0.877 145 V CB 1.658 33.554 31.823 0.121 0.000 0.996 145 V HN 0.793 nan 8.190 nan 0.000 0.425 146 G N 5.756 114.700 108.800 0.240 0.000 2.597 146 G HA2 0.637 4.592 3.960 -0.008 0.000 0.317 146 G HA3 0.637 4.592 3.960 -0.008 0.000 0.317 146 G C -0.861 174.067 174.900 0.047 0.000 1.230 146 G CA -1.021 44.177 45.100 0.163 0.000 0.996 146 G HN 0.593 nan 8.290 nan 0.000 0.490 147 M N 1.352 121.016 119.600 0.107 0.000 2.180 147 M HA 0.394 4.869 4.480 -0.008 0.000 0.350 147 M C -1.045 175.289 176.300 0.056 0.000 1.125 147 M CA -1.054 54.296 55.300 0.083 0.000 1.031 147 M CB 1.150 33.826 32.600 0.126 0.000 1.623 147 M HN 0.554 nan 8.290 nan 0.000 0.451 148 D N 1.925 122.337 120.400 0.019 0.000 2.419 148 D HA 0.558 5.193 4.640 -0.008 0.000 0.234 148 D C -1.893 174.488 176.300 0.135 0.000 1.014 148 D CA -0.298 53.720 54.000 0.029 0.000 0.919 148 D CB 1.828 42.566 40.800 -0.103 0.000 1.366 148 D HN 0.481 nan 8.370 nan 0.000 0.490 149 F N 1.707 121.638 119.950 -0.031 0.000 2.539 149 F HA 0.203 4.734 4.527 0.007 0.000 0.328 149 F C -0.291 175.482 175.800 -0.045 0.000 1.148 149 F CA -1.116 56.823 58.000 -0.101 0.000 0.940 149 F CB 1.254 40.138 39.000 -0.193 0.000 1.194 149 F HN 0.166 nan 8.300 nan 0.000 0.438 150 D N 8.416 128.611 120.400 -0.341 0.000 2.660 150 D HA -0.048 4.587 4.640 -0.008 0.000 0.253 150 D C -1.820 174.355 176.300 -0.208 0.000 1.256 150 D CA -0.703 53.176 54.000 -0.202 0.000 0.914 150 D CB 0.938 41.680 40.800 -0.096 0.000 1.137 150 D HN 0.257 nan 8.370 nan 0.000 0.542 151 P HA 0.030 nan 4.420 nan 0.000 0.272 151 P C 0.925 178.223 177.300 -0.005 0.000 1.408 151 P CA -0.058 63.047 63.100 0.008 0.000 0.996 151 P CB 0.154 31.910 31.700 0.095 0.000 1.481 152 S N 0.067 115.761 115.700 -0.011 0.000 2.420 152 S HA -0.110 4.355 4.470 -0.008 0.000 0.237 152 S C 1.019 175.596 174.600 -0.039 0.000 1.023 152 S CA 0.594 58.788 58.200 -0.010 0.000 0.991 152 S CB -0.634 62.571 63.200 0.008 0.000 0.792 152 S HN 0.170 nan 8.310 nan 0.000 0.488 153 R N 0.488 120.951 120.500 -0.061 0.000 2.686 153 R HA 0.725 5.060 4.340 -0.008 0.000 0.286 153 R C -0.377 175.878 176.300 -0.074 0.000 0.969 153 R CA -0.262 55.792 56.100 -0.076 0.000 0.898 153 R CB 1.832 32.074 30.300 -0.097 0.000 1.183 153 R HN 0.285 nan 8.270 nan 0.000 0.456 154 A N 3.788 126.554 122.820 -0.090 0.000 2.406 154 A HA 0.502 4.817 4.320 -0.008 0.000 0.243 154 A C 0.165 177.709 177.584 -0.066 0.000 1.082 154 A CA 0.015 51.991 52.037 -0.102 0.000 0.786 154 A CB 0.288 19.180 19.000 -0.181 0.000 1.029 154 A HN 0.805 nan 8.150 nan 0.000 0.495 155 M N -0.327 119.256 119.600 -0.029 0.000 2.578 155 M HA 0.614 5.089 4.480 -0.008 0.000 0.276 155 M C -3.106 173.216 176.300 0.037 0.000 1.245 155 M CA -1.900 53.414 55.300 0.024 0.000 0.871 155 M CB 1.258 33.920 32.600 0.102 0.000 1.722 155 M HN 0.291 nan 8.290 nan 0.000 0.473 156 P HA 0.503 nan 4.420 nan 0.000 0.274 156 P C 0.380 177.748 177.300 0.114 0.000 1.246 156 P CA 0.865 63.993 63.100 0.047 0.000 0.795 156 P CB 0.881 32.605 31.700 0.041 0.000 1.006 157 A N -0.196 122.686 122.820 0.102 0.000 1.467 157 A HA -0.379 3.936 4.320 -0.008 0.000 0.224 157 A C 1.813 179.507 177.584 0.184 0.000 0.419 157 A CA 1.860 53.979 52.037 0.136 0.000 1.100 157 A CB -2.928 16.157 19.000 0.142 0.000 1.463 157 A HN 0.584 nan 8.150 nan 0.000 0.719 158 Y N 0.882 121.232 120.300 0.085 0.000 2.207 158 Y HA -0.229 4.315 4.550 -0.010 0.000 0.287 158 Y C 1.870 177.831 175.900 0.100 0.000 1.156 158 Y CA 2.394 60.558 58.100 0.107 0.000 1.182 158 Y CB -0.062 38.516 38.460 0.196 0.000 0.979 158 Y HN 0.750 nan 8.280 nan 0.000 0.521 159 N N -1.510 117.265 118.700 0.126 0.000 1.866 159 N HA -0.396 4.339 4.740 -0.008 0.000 0.151 159 N C 0.697 176.202 175.510 -0.009 0.000 0.464 159 N CA 2.343 55.426 53.050 0.055 0.000 1.302 159 N CB -1.771 36.837 38.487 0.202 0.000 1.343 159 N HN 0.536 nan 8.380 nan 0.000 0.418 160 W N 0.438 121.826 121.300 0.146 0.000 2.584 160 W HA 0.204 4.862 4.660 -0.003 0.000 0.264 160 W C 2.548 179.043 176.519 -0.039 0.000 1.264 160 W CA 0.454 57.851 57.345 0.087 0.000 1.306 160 W CB -0.250 29.203 29.460 -0.013 0.000 1.110 160 W HN 0.351 nan 8.180 nan 0.000 0.606 161 M N 0.163 119.725 119.600 -0.063 0.000 2.175 161 M HA -0.136 4.339 4.480 -0.008 0.000 0.264 161 M C 1.897 178.114 176.300 -0.139 0.000 1.063 161 M CA 1.925 57.040 55.300 -0.309 0.000 1.119 161 M CB -0.972 31.062 32.600 -0.943 0.000 1.377 161 M HN -0.223 nan 8.290 nan 0.000 0.415 162 T N -0.430 114.132 114.554 0.012 0.000 2.708 162 T HA -0.110 4.235 4.350 -0.008 0.000 0.266 162 T C 1.858 176.660 174.700 0.170 0.000 1.037 162 T CA 1.757 64.039 62.100 0.303 0.000 1.146 162 T CB -0.584 68.476 68.868 0.319 0.000 0.865 162 T HN 0.233 nan 8.240 nan 0.000 0.435 163 V N 1.852 121.837 119.914 0.119 0.000 2.332 163 V HA -0.195 3.920 4.120 -0.008 0.000 0.248 163 V C 2.907 179.123 176.094 0.203 0.000 1.055 163 V CA 1.745 64.138 62.300 0.155 0.000 1.038 163 V CB -1.223 30.723 31.823 0.204 0.000 0.651 163 V HN 0.548 nan 8.190 nan 0.000 0.450 164 A N -0.715 122.228 122.820 0.206 0.000 1.972 164 A HA -0.164 4.151 4.320 -0.008 0.000 0.219 164 A C 2.267 179.945 177.584 0.157 0.000 1.169 164 A CA 1.411 53.556 52.037 0.180 0.000 0.635 164 A CB -0.311 18.777 19.000 0.146 0.000 0.810 164 A HN 0.412 nan 8.150 nan 0.000 0.446 165 K N 0.032 120.535 120.400 0.172 0.000 2.116 165 K HA 0.032 4.347 4.320 -0.008 0.000 0.203 165 K C 2.251 178.921 176.600 0.116 0.000 1.052 165 K CA 1.193 57.580 56.287 0.166 0.000 0.952 165 K CB -0.610 32.052 32.500 0.270 0.000 0.729 165 K HN 0.423 nan 8.250 nan 0.000 0.446 166 S N 1.403 117.176 115.700 0.123 0.000 2.359 166 S HA -0.177 4.288 4.470 -0.008 0.000 0.224 166 S C 2.102 176.764 174.600 0.104 0.000 1.035 166 S CA 1.491 59.750 58.200 0.098 0.000 1.018 166 S CB -0.242 63.016 63.200 0.098 0.000 0.876 166 S HN 0.455 nan 8.310 nan 0.000 0.448 167 A N 1.288 124.185 122.820 0.128 0.000 1.933 167 A HA 0.004 4.319 4.320 -0.008 0.000 0.218 167 A C 2.086 179.736 177.584 0.110 0.000 1.175 167 A CA 1.068 53.186 52.037 0.135 0.000 0.628 167 A CB -0.645 18.452 19.000 0.162 0.000 0.814 167 A HN 0.475 nan 8.150 nan 0.000 0.444 168 L N -0.270 121.000 121.223 0.078 0.000 2.027 168 L HA -0.169 4.166 4.340 -0.008 0.000 0.206 168 L C 2.363 179.201 176.870 -0.053 0.000 1.074 168 L CA 2.146 56.989 54.840 0.004 0.000 0.745 168 L CB -0.680 41.367 42.059 -0.020 0.000 0.898 168 L HN 0.531 nan 8.230 nan 0.000 0.433 169 E N -0.659 119.525 120.200 -0.026 0.000 2.085 169 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 169 E C 2.214 178.828 176.600 0.023 0.000 0.994 169 E CA 1.549 57.929 56.400 -0.033 0.000 0.801 169 E CB -0.077 29.618 29.700 -0.008 0.000 0.743 169 E HN 0.407 nan 8.360 nan 0.000 0.453 170 S N 0.125 115.876 115.700 0.086 0.000 2.357 170 S HA -0.113 4.352 4.470 -0.008 0.000 0.221 170 S C 2.179 176.946 174.600 0.278 0.000 1.031 170 S CA 0.777 59.081 58.200 0.173 0.000 0.982 170 S CB -0.108 63.217 63.200 0.209 0.000 0.853 170 S HN 0.065 nan 8.310 nan 0.000 0.458 171 V N 2.777 122.816 119.914 0.209 0.000 2.282 171 V HA -0.239 3.876 4.120 -0.008 0.000 0.249 171 V C 2.419 178.664 176.094 0.253 0.000 1.057 171 V CA 2.343 64.782 62.300 0.233 0.000 1.032 171 V CB -1.200 30.715 31.823 0.152 0.000 0.645 171 V HN 0.626 nan 8.190 nan 0.000 0.447 172 N N 0.335 119.097 118.700 0.103 0.000 2.104 172 N HA -0.217 4.518 4.740 -0.008 0.000 0.190 172 N C 1.931 177.511 175.510 0.117 0.000 1.024 172 N CA 1.780 54.888 53.050 0.096 0.000 0.853 172 N CB -0.244 38.154 38.487 -0.149 0.000 1.008 172 N HN 0.427 nan 8.380 nan 0.000 0.424 173 R N -1.361 119.160 120.500 0.036 0.000 2.120 173 R HA -0.068 4.267 4.340 -0.008 0.000 0.234 173 R C 1.852 178.070 176.300 -0.137 0.000 1.123 173 R CA 1.365 57.415 56.100 -0.083 0.000 0.975 173 R CB -0.364 29.812 30.300 -0.207 0.000 0.866 173 R HN 0.319 nan 8.270 nan 0.000 0.446 174 F N -0.315 119.667 119.950 0.052 0.000 2.187 174 F HA -0.136 4.389 4.527 -0.004 0.000 0.295 174 F C 2.375 178.203 175.800 0.047 0.000 1.091 174 F CA 0.754 58.782 58.000 0.045 0.000 1.308 174 F CB -0.329 38.694 39.000 0.039 0.000 1.030 174 F HN -0.242 nan 8.300 nan 0.000 0.487 175 V N 0.292 120.364 119.914 0.262 0.000 2.282 175 V HA -0.381 3.734 4.120 -0.008 0.000 0.249 175 V C 2.626 178.786 176.094 0.110 0.000 1.057 175 V CA 1.880 64.271 62.300 0.151 0.000 1.032 175 V CB -1.410 30.510 31.823 0.162 0.000 0.645 175 V HN 0.384 nan 8.190 nan 0.000 0.447 176 A N -0.185 122.701 122.820 0.110 0.000 1.958 176 A HA -0.346 3.969 4.320 -0.008 0.000 0.221 176 A C 2.430 180.051 177.584 0.062 0.000 1.178 176 A CA 2.530 54.609 52.037 0.070 0.000 0.642 176 A CB -0.655 18.370 19.000 0.041 0.000 0.816 176 A HN 0.534 nan 8.150 nan 0.000 0.453 177 R N -0.838 119.699 120.500 0.062 0.000 2.090 177 R HA -0.109 4.226 4.340 -0.008 0.000 0.228 177 R C 1.858 178.214 176.300 0.094 0.000 1.110 177 R CA 1.384 57.520 56.100 0.061 0.000 0.973 177 R CB -0.149 30.182 30.300 0.052 0.000 0.869 177 R HN 0.504 nan 8.270 nan 0.000 0.440 178 E N 0.528 120.800 120.200 0.120 0.000 2.046 178 E HA -0.114 4.231 4.350 -0.008 0.000 0.190 178 E C 1.899 178.626 176.600 0.212 0.000 0.982 178 E CA 1.259 57.749 56.400 0.150 0.000 0.800 178 E CB -0.325 29.449 29.700 0.123 0.000 0.756 178 E HN 0.420 nan 8.360 nan 0.000 0.449 179 A N 1.311 124.214 122.820 0.138 0.000 1.933 179 A HA -0.068 4.247 4.320 -0.008 0.000 0.218 179 A C 2.487 180.183 177.584 0.187 0.000 1.175 179 A CA 1.795 53.913 52.037 0.136 0.000 0.628 179 A CB -1.115 17.907 19.000 0.038 0.000 0.814 179 A HN 0.330 nan 8.150 nan 0.000 0.444 180 G N -0.118 108.755 108.800 0.121 0.000 2.462 180 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.220 180 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.220 180 G C 1.578 176.523 174.900 0.075 0.000 1.121 180 G CA 1.160 46.310 45.100 0.083 0.000 0.758 180 G HN 0.618 nan 8.290 nan 0.000 0.559 181 K N -0.819 119.630 120.400 0.081 0.000 2.209 181 K HA -0.051 4.264 4.320 -0.008 0.000 0.204 181 K C 1.398 177.905 176.600 -0.156 0.000 1.048 181 K CA 0.871 57.119 56.287 -0.066 0.000 0.940 181 K CB -0.136 32.270 32.500 -0.157 0.000 0.729 181 K HN 0.505 nan 8.250 nan 0.000 0.451 182 Y N -0.364 119.933 120.300 -0.005 0.000 2.485 182 Y HA 0.204 4.749 4.550 -0.009 0.000 0.260 182 Y C 1.194 177.089 175.900 -0.009 0.000 1.173 182 Y CA 0.030 58.125 58.100 -0.008 0.000 1.252 182 Y CB 0.808 39.262 38.460 -0.011 0.000 1.123 182 Y HN 0.148 nan 8.280 nan 0.000 0.524 183 G N 0.724 109.592 108.800 0.114 0.000 2.198 183 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.260 183 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.260 183 G C -0.358 174.581 174.900 0.065 0.000 1.025 183 G CA 0.312 45.450 45.100 0.063 0.000 0.769 183 G HN 0.149 nan 8.290 nan 0.000 0.507 184 V N 0.504 120.473 119.914 0.091 0.000 2.435 184 V HA 0.555 4.670 4.120 -0.008 0.000 0.290 184 V C 0.889 177.011 176.094 0.047 0.000 1.030 184 V CA -0.898 61.436 62.300 0.058 0.000 0.881 184 V CB 1.548 33.392 31.823 0.036 0.000 0.983 184 V HN 0.440 nan 8.190 nan 0.000 0.445 185 R N 2.137 122.658 120.500 0.036 0.000 2.500 185 R HA 0.642 4.977 4.340 -0.008 0.000 0.275 185 R C -0.222 176.111 176.300 0.055 0.000 1.051 185 R CA -0.288 55.838 56.100 0.043 0.000 1.088 185 R CB 1.314 31.637 30.300 0.039 0.000 1.063 185 R HN 0.649 nan 8.270 nan 0.000 0.511 186 S N 1.350 117.097 115.700 0.078 0.000 2.594 186 S HA 0.466 4.931 4.470 -0.008 0.000 0.296 186 S C -1.207 173.469 174.600 0.126 0.000 1.124 186 S CA -0.775 57.508 58.200 0.137 0.000 1.011 186 S CB 0.570 63.876 63.200 0.177 0.000 1.016 186 S HN 0.609 nan 8.310 nan 0.000 0.485 187 N N 2.444 121.224 118.700 0.133 0.000 2.732 187 N HA 0.537 5.272 4.740 -0.008 0.000 0.259 187 N C -2.006 173.503 175.510 -0.002 0.000 1.402 187 N CA -0.620 52.457 53.050 0.045 0.000 0.829 187 N CB 1.356 39.864 38.487 0.036 0.000 1.495 187 N HN 0.384 nan 8.380 nan 0.000 0.511 188 L N 0.967 122.138 121.223 -0.086 0.000 2.342 188 L HA 0.534 4.869 4.340 -0.008 0.000 0.271 188 L C -0.423 176.371 176.870 -0.127 0.000 1.008 188 L CA -0.923 53.832 54.840 -0.141 0.000 0.818 188 L CB 1.791 43.719 42.059 -0.218 0.000 1.296 188 L HN 0.269 nan 8.230 nan 0.000 0.427 189 V N 2.530 122.392 119.914 -0.088 0.000 2.333 189 V HA 0.592 4.707 4.120 -0.008 0.000 0.274 189 V C 0.365 176.379 176.094 -0.134 0.000 1.028 189 V CA -0.871 61.373 62.300 -0.093 0.000 0.851 189 V CB 1.211 33.035 31.823 0.001 0.000 1.000 189 V HN 0.853 nan 8.190 nan 0.000 0.456 190 A N 4.909 127.547 122.820 -0.304 0.000 2.415 190 A HA 0.749 5.064 4.320 -0.008 0.000 0.309 190 A C 0.587 178.096 177.584 -0.126 0.000 1.356 190 A CA -0.066 51.789 52.037 -0.302 0.000 0.998 190 A CB 0.073 18.640 19.000 -0.722 0.000 1.145 190 A HN 1.137 nan 8.150 nan 0.000 0.545 191 A N 2.759 125.585 122.820 0.009 0.000 2.316 191 A HA 0.675 4.990 4.320 -0.008 0.000 0.284 191 A C 0.960 178.494 177.584 -0.084 0.000 1.115 191 A CA 0.137 52.196 52.037 0.037 0.000 0.812 191 A CB 0.248 19.319 19.000 0.119 0.000 1.064 191 A HN 1.459 nan 8.150 nan 0.000 0.489 192 G N 1.060 109.503 108.800 -0.594 0.000 2.716 192 G HA2 0.436 4.391 3.960 -0.008 0.000 0.251 192 G HA3 0.436 4.391 3.960 -0.008 0.000 0.251 192 G C -2.399 172.174 174.900 -0.545 0.000 1.224 192 G CA -0.895 43.424 45.100 -1.303 0.000 0.891 192 G HN 0.602 nan 8.290 nan 0.000 0.561 193 P HA 0.211 nan 4.420 nan 0.000 0.271 193 P C -0.625 176.731 177.300 0.093 0.000 1.220 193 P CA 0.013 62.856 63.100 -0.427 0.000 0.768 193 P CB 1.196 32.568 31.700 -0.548 0.000 0.848 194 I N 4.203 124.764 120.570 -0.015 0.000 2.406 194 I HA 0.306 4.471 4.170 -0.008 0.000 0.290 194 I C 0.967 177.059 176.117 -0.041 0.000 0.999 194 I CA -1.084 60.228 61.300 0.020 0.000 1.124 194 I CB 1.464 39.483 38.000 0.031 0.000 1.289 194 I HN 0.245 nan 8.210 nan 0.000 0.441 195 R N 4.359 124.840 120.500 -0.031 0.000 2.351 195 R HA 0.389 4.724 4.340 -0.008 0.000 0.318 195 R C 0.133 176.422 176.300 -0.018 0.000 1.055 195 R CA 0.245 56.328 56.100 -0.028 0.000 0.968 195 R CB 0.539 30.826 30.300 -0.021 0.000 0.974 195 R HN 0.688 nan 8.270 nan 0.000 0.439 196 T N 1.286 115.833 114.554 -0.010 0.000 1.930 196 T HA 0.205 4.550 4.350 -0.008 0.000 0.170 196 T C 0.585 175.290 174.700 0.009 0.000 0.695 196 T CA -0.673 61.430 62.100 0.004 0.000 1.111 196 T CB 0.245 69.126 68.868 0.022 0.000 2.969 196 T HN 0.363 nan 8.240 nan 0.000 0.407 197 L N 0.597 121.832 121.223 0.021 0.000 2.965 197 L HA 0.683 5.018 4.340 -0.008 0.000 0.254 197 L C 1.108 178.007 176.870 0.048 0.000 1.220 197 L CA -0.071 54.787 54.840 0.030 0.000 1.023 197 L CB 0.264 42.341 42.059 0.029 0.000 1.355 197 L HN 0.649 nan 8.230 nan 0.000 0.545 198 A N -1.018 121.826 122.820 0.040 0.000 2.442 198 A HA 0.231 4.546 4.320 -0.008 0.000 0.158 198 A C 0.890 178.491 177.584 0.029 0.000 1.759 198 A CA -0.138 51.926 52.037 0.045 0.000 1.304 198 A CB 0.173 19.216 19.000 0.071 0.000 1.570 198 A HN 0.187 nan 8.150 nan 0.000 0.440 199 M N 0.266 119.867 119.600 0.002 0.000 2.866 199 M HA 0.520 4.995 4.480 -0.008 0.000 0.319 199 M C 0.593 176.875 176.300 -0.030 0.000 1.244 199 M CA 0.348 55.626 55.300 -0.037 0.000 0.974 199 M CB -0.006 32.494 32.600 -0.166 0.000 1.291 199 M HN 0.181 nan 8.290 nan 0.000 0.513 200 S N -2.176 113.523 115.700 -0.001 0.000 2.208 200 S HA 0.374 4.839 4.470 -0.008 0.000 0.234 200 S C 0.916 175.524 174.600 0.013 0.000 0.907 200 S CA 0.377 58.579 58.200 0.004 0.000 1.616 200 S CB 0.055 63.252 63.200 -0.004 0.000 1.218 200 S HN 0.418 nan 8.310 nan 0.000 0.588 201 A N 0.195 123.027 122.820 0.020 0.000 2.390 201 A HA 0.518 4.833 4.320 -0.008 0.000 0.232 201 A C 1.207 178.808 177.584 0.028 0.000 1.233 201 A CA 0.191 52.243 52.037 0.024 0.000 0.907 201 A CB -0.083 18.934 19.000 0.029 0.000 0.967 201 A HN 0.403 nan 8.150 nan 0.000 0.512 202 I N -1.674 118.914 120.570 0.030 0.000 4.244 202 I HA 0.126 4.291 4.170 -0.008 0.000 0.318 202 I C 1.668 177.807 176.117 0.037 0.000 1.282 202 I CA 0.667 61.987 61.300 0.033 0.000 1.276 202 I CB 0.369 38.389 38.000 0.033 0.000 1.183 202 I HN 0.027 nan 8.210 nan 0.000 0.431 203 V N 1.688 121.623 119.914 0.035 0.000 2.271 203 V HA 0.006 4.121 4.120 -0.008 0.000 0.221 203 V C 2.082 178.192 176.094 0.027 0.000 0.991 203 V CA 1.824 64.143 62.300 0.033 0.000 1.008 203 V CB -1.666 30.171 31.823 0.024 0.000 0.653 203 V HN 0.523 nan 8.190 nan 0.000 0.473 204 G N -0.351 108.461 108.800 0.021 0.000 2.186 204 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.266 204 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.266 204 G C 1.075 175.986 174.900 0.018 0.000 0.982 204 G CA 0.763 45.874 45.100 0.017 0.000 0.670 204 G HN 2.065 nan 8.290 nan 0.000 0.533 205 G N -1.199 107.614 108.800 0.023 0.000 2.361 205 G HA2 0.301 4.256 3.960 -0.008 0.000 0.294 205 G HA3 0.301 4.256 3.960 -0.008 0.000 0.294 205 G C 0.498 175.411 174.900 0.022 0.000 1.004 205 G CA 1.391 46.505 45.100 0.024 0.000 0.870 205 G HN 2.540 nan 8.290 nan 0.000 0.510 206 A N -1.154 121.680 122.820 0.023 0.000 2.480 206 A HA 0.575 4.890 4.320 -0.008 0.000 0.302 206 A C -0.630 176.968 177.584 0.023 0.000 1.151 206 A CA -0.044 52.006 52.037 0.021 0.000 0.907 206 A CB 0.682 19.692 19.000 0.017 0.000 1.487 206 A HN 1.346 nan 8.150 nan 0.000 0.396 207 L N 1.373 122.612 121.223 0.026 0.000 2.559 207 L HA 0.625 4.960 4.340 -0.008 0.000 0.276 207 L C 0.221 177.106 176.870 0.026 0.000 1.457 207 L CA 1.086 55.942 54.840 0.026 0.000 0.708 207 L CB 0.326 42.403 42.059 0.029 0.000 0.987 207 L HN 2.146 nan 8.230 nan 0.000 0.518 208 G N 0.778 109.592 108.800 0.024 0.000 2.617 208 G HA2 -0.103 3.852 3.960 -0.008 0.000 0.686 208 G HA3 -0.103 3.852 3.960 -0.008 0.000 0.686 208 G C -0.370 174.544 174.900 0.023 0.000 1.214 208 G CA -0.687 44.426 45.100 0.023 0.000 0.796 208 G HN 0.265 nan 8.290 nan 0.000 0.654 209 E N 0.884 121.097 120.200 0.021 0.000 2.464 209 E HA 0.345 4.690 4.350 -0.008 0.000 0.260 209 E C 0.784 177.397 176.600 0.021 0.000 1.318 209 E CA 0.367 56.779 56.400 0.021 0.000 1.571 209 E CB 0.333 30.044 29.700 0.018 0.000 1.525 209 E HN 0.595 nan 8.360 nan 0.000 0.449 210 E N -0.803 119.411 120.200 0.023 0.000 3.823 210 E HA 0.199 4.544 4.350 -0.008 0.000 0.225 210 E C 1.200 177.816 176.600 0.025 0.000 1.257 210 E CA 0.211 56.625 56.400 0.023 0.000 1.684 210 E CB -0.098 29.615 29.700 0.022 0.000 1.550 210 E HN 0.076 nan 8.360 nan 0.000 0.709 211 A N 0.954 123.791 122.820 0.029 0.000 2.287 211 A HA 0.507 4.822 4.320 -0.008 0.000 0.214 211 A C 2.051 179.659 177.584 0.040 0.000 1.228 211 A CA 0.487 52.544 52.037 0.033 0.000 0.939 211 A CB -0.354 18.666 19.000 0.033 0.000 0.992 211 A HN 0.261 nan 8.150 nan 0.000 0.502 212 G N 0.162 108.985 108.800 0.038 0.000 2.501 212 G HA2 0.014 3.969 3.960 -0.008 0.000 0.220 212 G HA3 0.014 3.969 3.960 -0.008 0.000 0.220 212 G C 1.469 176.395 174.900 0.043 0.000 1.114 212 G CA 1.389 46.514 45.100 0.041 0.000 0.757 212 G HN 0.695 nan 8.290 nan 0.000 0.559 213 A N 0.276 123.119 122.820 0.038 0.000 1.874 213 A HA 0.022 4.337 4.320 -0.008 0.000 0.214 213 A C 2.284 179.895 177.584 0.044 0.000 1.189 213 A CA 1.610 53.670 52.037 0.038 0.000 0.615 213 A CB -0.362 18.656 19.000 0.030 0.000 0.830 213 A HN 0.402 nan 8.150 nan 0.000 0.443 214 Q N -0.673 119.153 119.800 0.043 0.000 2.077 214 Q HA -0.176 4.159 4.340 -0.008 0.000 0.206 214 Q C 2.073 178.116 176.000 0.071 0.000 0.989 214 Q CA 1.635 57.467 55.803 0.048 0.000 0.853 214 Q CB -0.318 28.445 28.738 0.042 0.000 0.907 214 Q HN 0.703 nan 8.270 nan 0.000 0.418 215 I N 0.684 121.299 120.570 0.076 0.000 2.394 215 I HA -0.262 3.903 4.170 -0.008 0.000 0.251 215 I C 2.259 178.436 176.117 0.101 0.000 1.136 215 I CA 1.463 62.821 61.300 0.097 0.000 1.425 215 I CB -0.156 37.897 38.000 0.087 0.000 1.079 215 I HN 0.284 nan 8.210 nan 0.000 0.425 216 Q N 1.280 121.128 119.800 0.080 0.000 2.046 216 Q HA -0.173 4.162 4.340 -0.008 0.000 0.200 216 Q C 2.168 178.226 176.000 0.096 0.000 0.975 216 Q CA 1.898 57.750 55.803 0.080 0.000 0.836 216 Q CB -0.646 28.128 28.738 0.060 0.000 0.896 216 Q HN 0.542 nan 8.270 nan 0.000 0.428 217 L N 0.012 121.284 121.223 0.082 0.000 2.043 217 L HA -0.212 4.123 4.340 -0.008 0.000 0.212 217 L C 2.499 179.438 176.870 0.115 0.000 1.075 217 L CA 1.239 56.126 54.840 0.080 0.000 0.752 217 L CB -0.537 41.554 42.059 0.053 0.000 0.891 217 L HN 0.377 nan 8.230 nan 0.000 0.432 218 L N -0.434 120.876 121.223 0.145 0.000 2.005 218 L HA -0.226 4.109 4.340 -0.008 0.000 0.207 218 L C 2.526 179.628 176.870 0.386 0.000 1.072 218 L CA 1.709 56.683 54.840 0.224 0.000 0.744 218 L CB -0.185 42.014 42.059 0.234 0.000 0.895 218 L HN 0.344 nan 8.230 nan 0.000 0.433 219 E N -0.395 119.992 120.200 0.311 0.000 2.107 219 E HA -0.251 4.094 4.350 -0.008 0.000 0.191 219 E C 1.808 178.631 176.600 0.372 0.000 0.982 219 E CA 1.197 57.797 56.400 0.334 0.000 0.809 219 E CB 0.007 29.790 29.700 0.139 0.000 0.756 219 E HN 0.614 nan 8.360 nan 0.000 0.459 220 E N 0.648 121.001 120.200 0.254 0.000 2.418 220 E HA -0.083 4.262 4.350 -0.008 0.000 0.197 220 E C 1.899 178.625 176.600 0.210 0.000 1.026 220 E CA 0.870 57.401 56.400 0.218 0.000 0.862 220 E CB -0.057 29.726 29.700 0.138 0.000 0.799 220 E HN 0.170 nan 8.360 nan 0.000 0.518 221 G N 0.906 109.831 108.800 0.209 0.000 2.443 221 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.219 221 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.219 221 G C 1.097 176.028 174.900 0.051 0.000 1.131 221 G CA 0.293 45.440 45.100 0.079 0.000 0.775 221 G HN 0.312 nan 8.290 nan 0.000 0.547 222 W N 0.911 122.230 121.300 0.033 0.000 2.332 222 W HA -0.123 4.531 4.660 -0.010 0.000 0.321 222 W C 2.272 178.866 176.519 0.125 0.000 1.219 222 W CA 1.671 59.018 57.345 0.003 0.000 1.277 222 W CB -0.567 28.811 29.460 -0.136 0.000 1.161 222 W HN 0.328 nan 8.180 nan 0.000 0.476 223 D N -0.049 120.632 120.400 0.469 0.000 2.133 223 D HA -0.294 4.341 4.640 -0.008 0.000 0.195 223 D C 2.015 178.427 176.300 0.188 0.000 0.997 223 D CA 2.166 56.376 54.000 0.350 0.000 0.840 223 D CB -0.248 40.716 40.800 0.273 0.000 0.947 223 D HN 0.053 nan 8.370 nan 0.000 0.452 224 Q N 0.152 120.030 119.800 0.129 0.000 2.079 224 Q HA -0.078 4.257 4.340 -0.008 0.000 0.200 224 Q C 2.200 178.208 176.000 0.013 0.000 0.974 224 Q CA 1.340 57.179 55.803 0.059 0.000 0.840 224 Q CB -0.056 28.706 28.738 0.039 0.000 0.898 224 Q HN 0.189 nan 8.270 nan 0.000 0.430 225 R N 0.130 120.610 120.500 -0.035 0.000 2.075 225 R HA 0.097 4.432 4.340 -0.008 0.000 0.232 225 R C 0.414 176.681 176.300 -0.055 0.000 1.126 225 R CA 0.614 56.655 56.100 -0.098 0.000 0.963 225 R CB -0.474 29.685 30.300 -0.235 0.000 0.858 225 R HN 0.282 nan 8.270 nan 0.000 0.435 226 A N 2.352 125.179 122.820 0.013 0.000 2.526 226 A HA 0.077 4.392 4.320 -0.008 0.000 0.267 226 A C -1.739 175.890 177.584 0.074 0.000 1.095 226 A CA -0.931 51.155 52.037 0.082 0.000 0.775 226 A CB 0.118 19.261 19.000 0.239 0.000 1.036 226 A HN 0.068 nan 8.150 nan 0.000 0.510 227 P HA -0.177 nan 4.420 nan 0.000 0.218 227 P C 0.954 178.287 177.300 0.056 0.000 1.148 227 P CA 1.358 64.477 63.100 0.031 0.000 0.822 227 P CB -0.049 31.657 31.700 0.010 0.000 0.784 228 I N -6.005 114.618 120.570 0.089 0.000 3.928 228 I HA 0.458 4.623 4.170 -0.008 0.000 0.335 228 I C 0.756 176.946 176.117 0.122 0.000 1.325 228 I CA -0.276 61.081 61.300 0.094 0.000 1.107 228 I CB -0.625 37.435 38.000 0.100 0.000 1.014 228 I HN -0.073 nan 8.210 nan 0.000 0.400 229 G N 1.482 110.374 108.800 0.153 0.000 2.860 229 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.553 229 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.553 229 G C -1.218 173.881 174.900 0.332 0.000 1.439 229 G CA -0.132 45.083 45.100 0.192 0.000 0.879 229 G HN 0.541 nan 8.290 nan 0.000 0.545 230 W N 1.763 123.126 121.300 0.105 0.000 2.830 230 W HA 0.556 5.217 4.660 0.003 0.000 0.335 230 W C -1.024 175.544 176.519 0.083 0.000 1.043 230 W CA -0.893 56.528 57.345 0.127 0.000 1.239 230 W CB 1.995 31.597 29.460 0.237 0.000 1.378 230 W HN 0.626 nan 8.180 nan 0.000 0.456 231 N N 5.738 123.923 118.700 -0.857 0.000 2.558 231 N HA 0.146 4.881 4.740 -0.008 0.000 0.242 231 N C 0.722 175.715 175.510 -0.861 0.000 0.979 231 N CA -0.116 52.554 53.050 -0.633 0.000 0.931 231 N CB 1.026 39.270 38.487 -0.405 0.000 1.122 231 N HN 0.634 nan 8.380 nan 0.000 0.508 232 M N 2.731 122.034 119.600 -0.495 0.000 2.346 232 M HA -0.144 4.331 4.480 -0.008 0.000 0.263 232 M C 1.714 177.909 176.300 -0.175 0.000 1.064 232 M CA 1.446 56.624 55.300 -0.203 0.000 1.083 232 M CB 0.256 32.867 32.600 0.018 0.000 1.399 232 M HN 0.491 nan 8.290 nan 0.000 0.435 233 K N -1.527 118.752 120.400 -0.200 0.000 2.400 233 K HA 0.004 4.319 4.320 -0.008 0.000 0.194 233 K C -0.396 176.084 176.600 -0.199 0.000 1.033 233 K CA 0.539 56.736 56.287 -0.149 0.000 1.021 233 K CB 0.135 32.569 32.500 -0.111 0.000 0.808 233 K HN 0.074 nan 8.250 nan 0.000 0.505 234 D N 0.741 120.967 120.400 -0.291 0.000 2.461 234 D HA 0.315 4.950 4.640 -0.008 0.000 0.240 234 D C 0.106 176.204 176.300 -0.337 0.000 1.094 234 D CA -0.434 53.380 54.000 -0.309 0.000 0.868 234 D CB 1.697 42.322 40.800 -0.292 0.000 1.062 234 D HN 0.183 nan 8.370 nan 0.000 0.530 235 A N 2.627 125.232 122.820 -0.359 0.000 2.206 235 A HA -0.010 4.305 4.320 -0.008 0.000 0.211 235 A C 1.928 179.412 177.584 -0.167 0.000 1.158 235 A CA 0.797 52.677 52.037 -0.262 0.000 0.761 235 A CB -0.222 18.584 19.000 -0.323 0.000 0.801 235 A HN 0.560 nan 8.150 nan 0.000 0.473 236 T N 1.350 115.790 114.554 -0.189 0.000 2.684 236 T HA -0.095 4.250 4.350 -0.008 0.000 0.267 236 T C -0.253 174.442 174.700 -0.008 0.000 1.036 236 T CA 1.985 64.050 62.100 -0.058 0.000 1.148 236 T CB -1.064 67.779 68.868 -0.042 0.000 0.863 236 T HN 0.416 nan 8.240 nan 0.000 0.436 237 P HA 0.025 nan 4.420 nan 0.000 0.218 237 P C 1.546 178.907 177.300 0.101 0.000 1.149 237 P CA 0.511 63.632 63.100 0.033 0.000 0.817 237 P CB -0.163 31.544 31.700 0.012 0.000 0.785 238 V N 0.094 120.080 119.914 0.120 0.000 2.453 238 V HA -0.171 3.943 4.120 -0.008 0.000 0.247 238 V C 2.456 178.617 176.094 0.112 0.000 1.048 238 V CA 2.046 64.442 62.300 0.159 0.000 1.049 238 V CB -1.756 30.183 31.823 0.195 0.000 0.672 238 V HN 0.086 nan 8.190 nan 0.000 0.457 239 A N -0.129 122.747 122.820 0.093 0.000 1.969 239 A HA -0.195 4.120 4.320 -0.008 0.000 0.218 239 A C 2.302 179.935 177.584 0.082 0.000 1.169 239 A CA 1.731 53.827 52.037 0.098 0.000 0.635 239 A CB -0.355 18.719 19.000 0.123 0.000 0.810 239 A HN 0.537 nan 8.150 nan 0.000 0.445 240 K N -0.949 119.495 120.400 0.074 0.000 2.103 240 K HA -0.050 4.265 4.320 -0.008 0.000 0.204 240 K C 2.023 178.668 176.600 0.075 0.000 1.052 240 K CA 1.539 57.865 56.287 0.065 0.000 0.945 240 K CB -0.271 32.261 32.500 0.054 0.000 0.722 240 K HN 0.440 nan 8.250 nan 0.000 0.443 241 T N 1.139 115.745 114.554 0.087 0.000 2.746 241 T HA -0.109 4.236 4.350 -0.008 0.000 0.267 241 T C 2.013 176.764 174.700 0.085 0.000 1.039 241 T CA 1.122 63.277 62.100 0.092 0.000 1.142 241 T CB -0.178 68.754 68.868 0.107 0.000 0.866 241 T HN -0.067 nan 8.240 nan 0.000 0.444 242 V N 0.921 120.885 119.914 0.083 0.000 2.287 242 V HA -0.224 3.891 4.120 -0.008 0.000 0.248 242 V C 2.837 178.978 176.094 0.079 0.000 1.053 242 V CA 1.424 63.772 62.300 0.079 0.000 1.027 242 V CB -0.794 31.077 31.823 0.081 0.000 0.646 242 V HN 0.602 nan 8.190 nan 0.000 0.447 243 C N 0.068 119.414 119.300 0.076 0.000 2.425 243 C HA -0.092 4.363 4.460 -0.008 0.000 0.277 243 C C 3.055 178.103 174.990 0.096 0.000 1.280 243 C CA 0.784 59.848 59.018 0.076 0.000 1.744 243 C CB -1.334 26.445 27.740 0.065 0.000 1.989 243 C HN 0.646 nan 8.230 nan 0.000 0.491 244 A N -0.234 122.647 122.820 0.102 0.000 1.898 244 A HA -0.069 4.246 4.320 -0.008 0.000 0.216 244 A C 1.984 179.650 177.584 0.136 0.000 1.181 244 A CA 1.271 53.388 52.037 0.133 0.000 0.620 244 A CB -0.505 18.566 19.000 0.119 0.000 0.819 244 A HN 0.430 nan 8.150 nan 0.000 0.442 245 L N -0.264 121.021 121.223 0.104 0.000 2.093 245 L HA -0.040 4.295 4.340 -0.008 0.000 0.208 245 L C 2.317 179.235 176.870 0.080 0.000 1.085 245 L CA 1.407 56.300 54.840 0.089 0.000 0.755 245 L CB -1.094 41.011 42.059 0.077 0.000 0.904 245 L HN 0.389 nan 8.230 nan 0.000 0.435 246 L N -1.032 120.238 121.223 0.079 0.000 2.362 246 L HA -0.084 4.250 4.340 -0.008 0.000 0.219 246 L C 1.665 178.574 176.870 0.066 0.000 1.134 246 L CA 0.279 55.157 54.840 0.064 0.000 0.807 246 L CB -0.561 41.533 42.059 0.059 0.000 0.927 246 L HN 0.316 nan 8.230 nan 0.000 0.447 247 S N -1.243 114.516 115.700 0.100 0.000 2.640 247 S HA 0.043 4.508 4.470 -0.008 0.000 0.262 247 S C 0.638 175.261 174.600 0.038 0.000 1.232 247 S CA -0.568 57.705 58.200 0.122 0.000 0.988 247 S CB 0.707 64.076 63.200 0.282 0.000 1.034 247 S HN 0.106 nan 8.310 nan 0.000 0.569 248 D N -0.681 119.671 120.400 -0.080 0.000 2.325 248 D HA 0.128 4.763 4.640 -0.008 0.000 0.225 248 D C 0.152 176.152 176.300 -0.500 0.000 1.096 248 D CA 0.250 54.076 54.000 -0.290 0.000 0.844 248 D CB -0.176 40.393 40.800 -0.385 0.000 0.925 248 D HN 0.659 nan 8.370 nan 0.000 0.513 249 W N 0.199 121.514 121.300 0.024 0.000 3.197 249 W HA 0.250 4.904 4.660 -0.011 0.000 0.274 249 W C 0.653 177.188 176.519 0.027 0.000 1.297 249 W CA -0.076 57.283 57.345 0.025 0.000 1.662 249 W CB 0.478 29.953 29.460 0.025 0.000 1.106 249 W HN -0.158 nan 8.180 nan 0.000 0.663 250 L N 2.266 123.569 121.223 0.132 0.000 2.732 250 L HA 0.250 4.585 4.340 -0.008 0.000 0.246 250 L C -1.498 175.392 176.870 0.034 0.000 1.407 250 L CA -1.028 53.871 54.840 0.099 0.000 0.861 250 L CB 1.070 43.194 42.059 0.109 0.000 1.161 250 L HN -0.267 nan 8.230 nan 0.000 0.510 251 P HA 0.037 nan 4.420 nan 0.000 0.245 251 P C 0.820 178.114 177.300 -0.011 0.000 1.206 251 P CA 0.416 63.493 63.100 -0.037 0.000 0.781 251 P CB 0.655 32.298 31.700 -0.095 0.000 0.994 252 A N -0.128 122.697 122.820 0.009 0.000 2.564 252 A HA 0.324 4.639 4.320 -0.008 0.000 0.279 252 A C 0.627 178.225 177.584 0.024 0.000 1.232 252 A CA 0.059 52.104 52.037 0.014 0.000 0.950 252 A CB -0.474 18.535 19.000 0.015 0.000 1.138 252 A HN 0.240 nan 8.150 nan 0.000 0.526 253 T N -1.410 113.162 114.554 0.030 0.000 2.809 253 T HA 0.692 5.037 4.350 -0.008 0.000 0.284 253 T C -0.472 174.249 174.700 0.034 0.000 0.992 253 T CA -0.272 61.850 62.100 0.036 0.000 0.957 253 T CB 1.478 70.376 68.868 0.050 0.000 0.942 253 T HN 0.062 nan 8.240 nan 0.000 0.439 254 T N 0.942 115.514 114.554 0.029 0.000 2.821 254 T HA 0.664 5.009 4.350 -0.008 0.000 0.306 254 T C 0.939 175.652 174.700 0.021 0.000 1.313 254 T CA -0.137 61.982 62.100 0.031 0.000 1.012 254 T CB 1.099 69.986 68.868 0.031 0.000 1.298 254 T HN 1.564 nan 8.240 nan 0.000 0.502 255 G N 0.984 109.798 108.800 0.025 0.000 2.180 255 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.263 255 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.263 255 G C -0.168 174.729 174.900 -0.006 0.000 0.989 255 G CA 0.714 45.816 45.100 0.003 0.000 0.692 255 G HN 0.800 nan 8.290 nan 0.000 0.526 256 D N -0.779 119.623 120.400 0.004 0.000 2.506 256 D HA 0.751 5.386 4.640 -0.008 0.000 0.254 256 D C 0.244 176.523 176.300 -0.034 0.000 1.089 256 D CA -0.531 53.470 54.000 0.002 0.000 1.050 256 D CB 1.323 42.139 40.800 0.027 0.000 1.221 256 D HN 0.127 nan 8.370 nan 0.000 0.589 257 I N 1.547 122.091 120.570 -0.042 0.000 2.478 257 I HA 0.294 4.459 4.170 -0.008 0.000 0.287 257 I C -0.788 175.221 176.117 -0.180 0.000 1.042 257 I CA -0.671 60.510 61.300 -0.198 0.000 1.067 257 I CB 1.908 39.716 38.000 -0.321 0.000 1.233 257 I HN 0.134 nan 8.210 nan 0.000 0.431 258 I N 6.372 126.819 120.570 -0.205 0.000 2.377 258 I HA 0.283 4.448 4.170 -0.008 0.000 0.293 258 I C -0.830 175.166 176.117 -0.201 0.000 0.987 258 I CA -0.385 60.886 61.300 -0.049 0.000 1.185 258 I CB 0.864 38.885 38.000 0.036 0.000 1.341 258 I HN 0.260 nan 8.210 nan 0.000 0.455 259 Y N 4.982 125.269 120.300 -0.022 0.000 2.404 259 Y HA 0.579 5.122 4.550 -0.011 0.000 0.344 259 Y C 0.547 176.460 175.900 0.022 0.000 0.970 259 Y CA -0.843 57.200 58.100 -0.096 0.000 1.180 259 Y CB 1.226 39.500 38.460 -0.310 0.000 1.138 259 Y HN 0.616 nan 8.280 nan 0.000 0.510 260 A N 3.021 125.911 122.820 0.117 0.000 3.095 260 A HA 0.323 4.638 4.320 -0.008 0.000 0.301 260 A C 0.008 177.680 177.584 0.146 0.000 1.432 260 A CA -0.446 51.709 52.037 0.197 0.000 1.140 260 A CB -0.602 18.520 19.000 0.202 0.000 1.174 260 A HN 0.746 nan 8.150 nan 0.000 0.546 261 D N -0.157 120.299 120.400 0.092 0.000 2.582 261 D HA 0.219 4.854 4.640 -0.008 0.000 0.246 261 D C 0.902 177.249 176.300 0.077 0.000 1.334 261 D CA 0.396 54.221 54.000 -0.291 0.000 0.805 261 D CB -0.484 40.319 40.800 0.005 0.000 1.087 261 D HN 0.909 nan 8.370 nan 0.000 0.499 262 G N 0.395 109.446 108.800 0.418 0.000 2.155 262 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.257 262 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.257 262 G C 1.258 176.289 174.900 0.217 0.000 0.983 262 G CA 0.602 45.943 45.100 0.402 0.000 0.676 262 G HN 1.444 nan 8.290 nan 0.000 0.528 263 G N -1.159 107.754 108.800 0.189 0.000 2.148 263 G HA2 0.078 4.033 3.960 -0.008 0.000 0.254 263 G HA3 0.078 4.033 3.960 -0.008 0.000 0.254 263 G C 1.664 176.562 174.900 -0.003 0.000 0.981 263 G CA 1.283 46.441 45.100 0.097 0.000 0.670 263 G HN 2.091 nan 8.290 nan 0.000 0.528 264 A N 0.465 123.289 122.820 0.006 0.000 1.948 264 A HA -0.044 4.271 4.320 -0.008 0.000 0.220 264 A C 1.798 179.217 177.584 -0.275 0.000 1.177 264 A CA 2.378 54.294 52.037 -0.202 0.000 0.636 264 A CB -0.770 17.958 19.000 -0.453 0.000 0.815 264 A HN 1.698 nan 8.150 nan 0.000 0.449 265 H N -1.497 117.381 119.070 -0.319 0.000 2.556 265 H HA 0.113 4.651 4.556 -0.031 0.000 0.268 265 H C 1.445 176.593 175.328 -0.300 0.000 0.996 265 H CA 1.305 57.149 56.048 -0.340 0.000 1.157 265 H CB -0.440 29.133 29.762 -0.315 0.000 1.355 265 H HN 0.429 nan 8.280 nan 0.000 0.597 266 T N -3.075 111.096 114.554 -0.639 0.000 3.081 266 T HA 0.091 4.436 4.350 -0.008 0.000 0.250 266 T C 0.527 175.041 174.700 -0.311 0.000 1.100 266 T CA -0.380 61.391 62.100 -0.547 0.000 1.038 266 T CB 0.210 68.803 68.868 -0.459 0.000 0.962 266 T HN 0.195 nan 8.240 nan 0.000 0.516 267 Q N 0.349 119.988 119.800 -0.268 0.000 2.356 267 Q HA 0.501 4.836 4.340 -0.008 0.000 0.270 267 Q C 0.369 176.249 176.000 -0.200 0.000 1.058 267 Q CA -0.467 55.218 55.803 -0.196 0.000 0.802 267 Q CB 2.767 31.408 28.738 -0.162 0.000 1.303 267 Q HN 0.254 nan 8.270 nan 0.000 0.444 268 L N 1.816 122.943 121.223 -0.161 0.000 2.130 268 L HA 0.234 4.569 4.340 -0.008 0.000 0.200 268 L C -0.018 176.769 176.870 -0.139 0.000 1.075 268 L CA 1.060 55.809 54.840 -0.151 0.000 0.768 268 L CB 0.453 42.439 42.059 -0.122 0.000 0.933 268 L HN 0.485 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.157 121.223 -0.110 0.000 2.949 269 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.094 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