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 2b37_1_C 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 GPIRTXXXXX DATA SEQUENCE XXXGALGEEA 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 0.000 174.715 174.700 0.024 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 G N 0.442 109.257 108.800 0.025 0.000 2.621 3 G HA2 0.551 4.511 3.960 0.000 0.000 0.271 3 G HA3 0.551 4.511 3.960 0.000 0.000 0.271 3 G C 0.977 175.902 174.900 0.043 0.000 1.236 3 G CA -0.788 44.327 45.100 0.024 0.000 0.958 3 G HN 0.457 nan 8.290 nan 0.000 0.512 4 L N -1.221 120.027 121.223 0.041 0.000 2.131 4 L HA 0.033 4.373 4.340 0.000 0.000 0.210 4 L C 1.402 178.335 176.870 0.105 0.000 1.092 4 L CA 1.021 55.904 54.840 0.073 0.000 0.759 4 L CB -0.001 42.089 42.059 0.052 0.000 0.903 4 L HN 0.245 nan 8.230 nan 0.000 0.435 5 L N -0.643 120.622 121.223 0.070 0.000 3.168 5 L HA 0.262 4.602 4.340 0.000 0.000 0.277 5 L C -0.053 176.844 176.870 0.045 0.000 1.245 5 L CA -0.213 54.664 54.840 0.062 0.000 1.035 5 L CB -0.111 41.976 42.059 0.046 0.000 1.399 5 L HN -0.035 nan 8.230 nan 0.000 0.580 6 D N 0.983 121.411 120.400 0.047 0.000 2.586 6 D HA 0.209 4.849 4.640 0.000 0.000 0.234 6 D C 1.382 177.699 176.300 0.028 0.000 1.132 6 D CA 1.684 55.704 54.000 0.034 0.000 0.860 6 D CB 0.952 41.773 40.800 0.036 0.000 1.159 6 D HN 0.480 nan 8.370 nan 0.000 0.490 7 G N 3.165 111.977 108.800 0.019 0.000 2.205 7 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 7 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 7 G C 0.334 175.241 174.900 0.012 0.000 0.980 7 G CA 0.157 45.265 45.100 0.014 0.000 0.632 7 G HN 0.521 nan 8.290 nan 0.000 0.533 8 K N 1.020 121.430 120.400 0.015 0.000 2.285 8 K HA 0.406 4.726 4.320 0.000 0.000 0.286 8 K C 0.462 177.067 176.600 0.007 0.000 1.072 8 K CA -0.481 55.814 56.287 0.013 0.000 0.913 8 K CB 0.787 33.299 32.500 0.020 0.000 1.067 8 K HN 0.200 nan 8.250 nan 0.000 0.479 9 R N 3.504 124.006 120.500 0.003 0.000 2.242 9 R HA 0.288 4.628 4.340 0.000 0.000 0.334 9 R C -0.254 176.044 176.300 -0.003 0.000 1.071 9 R CA 0.001 56.100 56.100 -0.002 0.000 0.922 9 R CB 0.283 30.581 30.300 -0.004 0.000 1.023 9 R HN 0.465 nan 8.270 nan 0.000 0.458 10 I N 4.527 125.094 120.570 -0.004 0.000 2.447 10 I HA 0.222 4.392 4.170 0.000 0.000 0.287 10 I C -0.419 175.694 176.117 -0.006 0.000 1.023 10 I CA -0.912 60.387 61.300 -0.003 0.000 1.083 10 I CB 1.973 39.975 38.000 0.004 0.000 1.245 10 I HN 0.405 nan 8.210 nan 0.000 0.434 11 L N 7.871 129.090 121.223 -0.007 0.000 2.349 11 L HA 0.532 4.872 4.340 0.000 0.000 0.275 11 L C -0.972 175.899 176.870 0.001 0.000 1.115 11 L CA -0.228 54.607 54.840 -0.008 0.000 0.820 11 L CB 1.068 43.119 42.059 -0.013 0.000 1.135 11 L HN 0.352 nan 8.230 nan 0.000 0.445 12 V N 4.694 124.609 119.914 0.001 0.000 2.447 12 V HA 0.343 4.463 4.120 0.000 0.000 0.292 12 V C 0.078 176.178 176.094 0.011 0.000 1.021 12 V CA -0.430 61.876 62.300 0.009 0.000 0.850 12 V CB 1.477 33.301 31.823 0.002 0.000 1.005 12 V HN 0.937 nan 8.190 nan 0.000 0.426 13 S N 3.116 118.822 115.700 0.010 0.000 2.681 13 S HA 0.802 5.272 4.470 0.000 0.000 0.270 13 S C 1.126 175.731 174.600 0.009 0.000 1.209 13 S CA 0.406 58.605 58.200 -0.002 0.000 0.988 13 S CB 1.564 64.737 63.200 -0.046 0.000 1.006 13 S HN 2.171 nan 8.310 nan 0.000 0.558 14 G N -0.251 108.555 108.800 0.011 0.000 2.232 14 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 14 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 14 G C 0.030 174.972 174.900 0.071 0.000 0.996 14 G CA -0.104 45.013 45.100 0.028 0.000 0.626 14 G HN 0.812 nan 8.290 nan 0.000 0.509 15 I N 1.117 121.738 120.570 0.084 0.000 2.533 15 I HA 0.343 4.513 4.170 0.000 0.000 0.284 15 I C 1.415 177.590 176.117 0.097 0.000 1.109 15 I CA 0.067 61.437 61.300 0.117 0.000 1.412 15 I CB 1.021 39.110 38.000 0.147 0.000 1.396 15 I HN 0.186 nan 8.210 nan 0.000 0.543 16 I N 4.336 124.958 120.570 0.086 0.000 4.046 16 I HA 0.081 4.251 4.170 0.000 0.000 0.285 16 I C 0.833 176.963 176.117 0.020 0.000 1.183 16 I CA 0.880 62.215 61.300 0.059 0.000 1.337 16 I CB 0.665 38.708 38.000 0.072 0.000 1.478 16 I HN 0.704 nan 8.210 nan 0.000 0.452 17 T N -1.894 112.660 114.554 0.001 0.000 2.773 17 T HA 0.346 4.696 4.350 0.000 0.000 0.278 17 T C 0.300 174.885 174.700 -0.192 0.000 1.011 17 T CA 0.213 62.266 62.100 -0.079 0.000 1.014 17 T CB 1.100 69.928 68.868 -0.066 0.000 1.293 17 T HN 0.219 nan 8.240 nan 0.000 0.554 18 D N -0.397 119.762 120.400 -0.401 0.000 2.340 18 D HA 0.114 4.754 4.640 0.000 0.000 0.220 18 D C 1.389 177.426 176.300 -0.438 0.000 1.039 18 D CA 0.010 53.472 54.000 -0.898 0.000 0.866 18 D CB -0.335 39.740 40.800 -1.210 0.000 0.913 18 D HN 0.359 nan 8.370 nan 0.000 0.523 19 S N -0.521 115.099 115.700 -0.132 0.000 2.558 19 S HA 0.077 4.548 4.470 0.000 0.000 0.217 19 S C 0.692 175.390 174.600 0.163 0.000 0.975 19 S CA -0.424 57.819 58.200 0.072 0.000 0.912 19 S CB 0.006 63.223 63.200 0.028 0.000 0.776 19 S HN 0.127 nan 8.310 nan 0.000 0.526 20 S N 1.793 117.568 115.700 0.125 0.000 2.549 20 S HA 0.231 4.701 4.470 0.000 0.000 0.283 20 S C 1.404 176.176 174.600 0.287 0.000 1.320 20 S CA -0.280 58.023 58.200 0.172 0.000 1.058 20 S CB 0.319 63.607 63.200 0.147 0.000 0.882 20 S HN 0.291 nan 8.310 nan 0.000 0.498 21 I N 2.317 123.022 120.570 0.226 0.000 2.248 21 I HA -0.280 3.890 4.170 0.000 0.000 0.248 21 I C 2.457 178.713 176.117 0.232 0.000 1.107 21 I CA 1.426 62.867 61.300 0.234 0.000 1.373 21 I CB -0.423 37.668 38.000 0.150 0.000 1.055 21 I HN 0.783 nan 8.210 nan 0.000 0.418 22 A N 0.204 123.133 122.820 0.181 0.000 2.015 22 A HA -0.223 4.098 4.320 0.000 0.000 0.219 22 A C 2.159 179.813 177.584 0.117 0.000 1.163 22 A CA 1.104 53.220 52.037 0.131 0.000 0.646 22 A CB -0.789 18.272 19.000 0.101 0.000 0.806 22 A HN 0.446 nan 8.150 nan 0.000 0.448 23 F N 0.522 120.484 119.950 0.020 0.000 2.075 23 F HA -0.177 4.350 4.527 0.000 0.000 0.297 23 F C 2.304 178.035 175.800 -0.115 0.000 1.113 23 F CA 2.372 60.318 58.000 -0.089 0.000 1.218 23 F CB -0.436 38.441 39.000 -0.205 0.000 0.984 23 F HN 0.406 nan 8.300 nan 0.000 0.472 24 H N -0.234 118.924 119.070 0.148 0.000 2.389 24 H HA -0.079 4.478 4.556 0.000 0.000 0.299 24 H C 2.320 177.631 175.328 -0.029 0.000 1.081 24 H CA 1.955 58.032 56.048 0.048 0.000 1.345 24 H CB -0.439 29.389 29.762 0.109 0.000 1.393 24 H HN 0.284 nan 8.280 nan 0.000 0.520 25 I N 0.451 121.089 120.570 0.113 0.000 2.163 25 I HA -0.330 3.840 4.170 0.000 0.000 0.243 25 I C 2.632 178.740 176.117 -0.015 0.000 1.085 25 I CA 1.096 62.430 61.300 0.057 0.000 1.347 25 I CB -0.356 37.684 38.000 0.067 0.000 1.044 25 I HN 0.369 nan 8.210 nan 0.000 0.408 26 A N 0.559 123.329 122.820 -0.083 0.000 1.845 26 A HA -0.247 4.073 4.320 0.000 0.000 0.215 26 A C 2.461 179.932 177.584 -0.188 0.000 1.195 26 A CA 1.640 53.589 52.037 -0.146 0.000 0.616 26 A CB -0.743 18.127 19.000 -0.217 0.000 0.832 26 A HN 0.281 nan 8.150 nan 0.000 0.443 27 R N -0.367 119.941 120.500 -0.319 0.000 2.112 27 R HA -0.173 4.167 4.340 0.000 0.000 0.242 27 R C 2.065 178.299 176.300 -0.110 0.000 1.137 27 R CA 2.261 58.196 56.100 -0.275 0.000 0.944 27 R CB -0.718 29.392 30.300 -0.318 0.000 0.857 27 R HN 0.358 nan 8.270 nan 0.000 0.435 28 V N 0.672 120.555 119.914 -0.051 0.000 2.358 28 V HA -0.209 3.911 4.120 0.000 0.000 0.246 28 V C 2.510 178.597 176.094 -0.012 0.000 1.047 28 V CA 1.799 64.095 62.300 -0.007 0.000 1.035 28 V CB -0.689 31.151 31.823 0.028 0.000 0.658 28 V HN 0.511 nan 8.190 nan 0.000 0.452 29 A N -1.113 121.696 122.820 -0.019 0.000 1.933 29 A HA -0.282 4.038 4.320 0.000 0.000 0.218 29 A C 2.177 179.749 177.584 -0.020 0.000 1.175 29 A CA 1.906 53.937 52.037 -0.010 0.000 0.628 29 A CB -0.448 18.546 19.000 -0.009 0.000 0.814 29 A HN 0.596 nan 8.150 nan 0.000 0.444 30 Q N -0.624 119.149 119.800 -0.045 0.000 2.079 30 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 30 Q C 1.950 177.932 176.000 -0.029 0.000 0.974 30 Q CA 1.621 57.398 55.803 -0.044 0.000 0.840 30 Q CB -0.143 28.551 28.738 -0.072 0.000 0.898 30 Q HN 0.784 nan 8.270 nan 0.000 0.430 31 E N 0.114 120.297 120.200 -0.028 0.000 2.160 31 E HA -0.186 4.164 4.350 0.000 0.000 0.195 31 E C 1.452 178.049 176.600 -0.005 0.000 0.991 31 E CA 0.706 57.097 56.400 -0.014 0.000 0.810 31 E CB 0.122 29.817 29.700 -0.010 0.000 0.742 31 E HN 0.215 nan 8.360 nan 0.000 0.466 32 Q N -0.604 119.196 119.800 -0.001 0.000 2.322 32 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 32 Q C 0.813 176.821 176.000 0.013 0.000 0.923 32 Q CA 0.621 56.429 55.803 0.010 0.000 0.949 32 Q CB 1.002 29.750 28.738 0.018 0.000 1.039 32 Q HN 0.426 nan 8.270 nan 0.000 0.496 33 G N 0.161 108.965 108.800 0.005 0.000 2.141 33 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 33 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 33 G C 0.269 175.173 174.900 0.007 0.000 0.982 33 G CA 0.121 45.225 45.100 0.007 0.000 0.662 33 G HN 0.563 nan 8.290 nan 0.000 0.527 34 A N -0.288 122.534 122.820 0.003 0.000 2.340 34 A HA 0.715 5.035 4.320 0.000 0.000 0.268 34 A C 0.476 178.056 177.584 -0.006 0.000 1.100 34 A CA 0.470 52.509 52.037 0.002 0.000 0.803 34 A CB 0.698 19.700 19.000 0.003 0.000 1.043 34 A HN 0.806 nan 8.150 nan 0.000 0.488 35 Q N 2.191 121.988 119.800 -0.005 0.000 2.278 35 Q HA 0.584 4.924 4.340 0.000 0.000 0.257 35 Q C -1.463 174.529 176.000 -0.012 0.000 0.928 35 Q CA -0.338 55.460 55.803 -0.009 0.000 0.932 35 Q CB 0.636 29.371 28.738 -0.006 0.000 1.221 35 Q HN 0.725 nan 8.270 nan 0.000 0.434 36 L N 3.144 124.356 121.223 -0.019 0.000 2.334 36 L HA 0.692 5.032 4.340 0.000 0.000 0.270 36 L C -0.703 176.156 176.870 -0.018 0.000 1.018 36 L CA -1.207 53.620 54.840 -0.021 0.000 0.811 36 L CB 2.068 44.106 42.059 -0.034 0.000 1.271 36 L HN 0.436 nan 8.230 nan 0.000 0.443 37 V N 3.087 122.991 119.914 -0.016 0.000 2.569 37 V HA 0.439 4.559 4.120 0.000 0.000 0.301 37 V C -0.371 175.716 176.094 -0.012 0.000 1.044 37 V CA -0.353 61.939 62.300 -0.014 0.000 0.874 37 V CB 2.196 34.011 31.823 -0.013 0.000 1.002 37 V HN 0.488 nan 8.190 nan 0.000 0.424 38 L N 4.265 125.483 121.223 -0.009 0.000 2.334 38 L HA 0.837 5.177 4.340 0.000 0.000 0.273 38 L C 0.280 177.153 176.870 0.004 0.000 1.013 38 L CA -0.445 54.393 54.840 -0.002 0.000 0.816 38 L CB 2.417 44.475 42.059 -0.001 0.000 1.278 38 L HN 0.765 nan 8.230 nan 0.000 0.431 39 T N -1.224 113.338 114.554 0.013 0.000 2.887 39 T HA 0.842 5.192 4.350 0.000 0.000 0.288 39 T C -0.254 174.472 174.700 0.043 0.000 1.021 39 T CA -0.742 61.371 62.100 0.023 0.000 1.000 39 T CB 2.080 70.962 68.868 0.023 0.000 1.034 39 T HN 0.764 nan 8.240 nan 0.000 0.467 40 G N 0.657 109.493 108.800 0.060 0.000 2.620 40 G HA2 0.544 4.504 3.960 0.000 0.000 0.301 40 G HA3 0.544 4.504 3.960 0.000 0.000 0.301 40 G C -0.530 174.460 174.900 0.150 0.000 1.347 40 G CA -0.864 44.287 45.100 0.086 0.000 0.971 40 G HN 0.633 nan 8.290 nan 0.000 0.488 41 F N 1.005 120.952 119.950 -0.004 0.000 2.202 41 F HA 0.248 4.775 4.527 0.000 0.000 0.279 41 F C 1.338 177.132 175.800 -0.009 0.000 1.077 41 F CA 1.751 59.745 58.000 -0.010 0.000 1.193 41 F CB 0.263 39.237 39.000 -0.043 0.000 1.090 41 F HN 0.444 nan 8.300 nan 0.000 0.516 42 D N -0.428 119.566 120.400 -0.677 0.000 3.161 42 D HA 0.153 4.793 4.640 0.000 0.000 0.287 42 D C 0.500 176.593 176.300 -0.345 0.000 1.343 42 D CA 0.249 53.750 54.000 -0.832 0.000 1.070 42 D CB 0.320 40.473 40.800 -1.078 0.000 1.188 42 D HN 0.087 nan 8.370 nan 0.000 0.409 43 R N 1.820 122.186 120.500 -0.223 0.000 3.688 43 R HA 0.217 4.557 4.340 0.000 0.000 0.194 43 R C 1.305 177.556 176.300 -0.081 0.000 1.677 43 R CA -0.148 55.877 56.100 -0.126 0.000 1.351 43 R CB 0.158 30.405 30.300 -0.087 0.000 1.338 43 R HN 0.292 nan 8.270 nan 0.000 0.731 44 L N 1.332 122.505 121.223 -0.082 0.000 2.083 44 L HA -0.234 4.107 4.340 0.000 0.000 0.209 44 L C 2.506 179.356 176.870 -0.033 0.000 1.083 44 L CA 1.706 56.517 54.840 -0.048 0.000 0.752 44 L CB -0.245 41.787 42.059 -0.046 0.000 0.899 44 L HN 0.507 nan 8.230 nan 0.000 0.433 45 R N 0.181 120.658 120.500 -0.037 0.000 2.075 45 R HA -0.153 4.187 4.340 0.000 0.000 0.232 45 R C 2.277 178.563 176.300 -0.022 0.000 1.126 45 R CA 1.031 57.115 56.100 -0.027 0.000 0.963 45 R CB -0.866 29.417 30.300 -0.028 0.000 0.858 45 R HN 0.255 nan 8.270 nan 0.000 0.435 46 L N 1.915 123.121 121.223 -0.029 0.000 1.990 46 L HA -0.160 4.180 4.340 0.000 0.000 0.213 46 L C 2.538 179.400 176.870 -0.015 0.000 1.072 46 L CA 2.037 56.862 54.840 -0.025 0.000 0.755 46 L CB -0.260 41.780 42.059 -0.031 0.000 0.889 46 L HN 0.453 nan 8.230 nan 0.000 0.432 47 I N -3.365 117.201 120.570 -0.007 0.000 2.761 47 I HA -0.179 3.991 4.170 0.000 0.000 0.261 47 I C 2.313 178.445 176.117 0.024 0.000 1.198 47 I CA 0.690 61.999 61.300 0.015 0.000 1.482 47 I CB -0.470 37.547 38.000 0.028 0.000 1.100 47 I HN 0.335 nan 8.210 nan 0.000 0.445 48 Q N 1.528 121.333 119.800 0.008 0.000 2.096 48 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 48 Q C 2.352 178.361 176.000 0.015 0.000 0.982 48 Q CA 1.725 57.534 55.803 0.009 0.000 0.850 48 Q CB -0.319 28.418 28.738 -0.002 0.000 0.901 48 Q HN 0.613 nan 8.270 nan 0.000 0.422 49 R N 0.038 120.543 120.500 0.007 0.000 2.075 49 R HA -0.070 4.270 4.340 0.000 0.000 0.232 49 R C 2.254 178.564 176.300 0.018 0.000 1.126 49 R CA 0.682 56.786 56.100 0.006 0.000 0.963 49 R CB 0.019 30.314 30.300 -0.008 0.000 0.858 49 R HN 0.172 nan 8.270 nan 0.000 0.435 50 I N 0.913 121.495 120.570 0.020 0.000 2.226 50 I HA -0.221 3.949 4.170 0.000 0.000 0.245 50 I C 2.376 178.593 176.117 0.168 0.000 1.100 50 I CA 1.898 63.220 61.300 0.036 0.000 1.374 50 I CB -1.469 36.536 38.000 0.008 0.000 1.057 50 I HN 0.332 nan 8.210 nan 0.000 0.413 51 T N -2.650 111.988 114.554 0.140 0.000 3.085 51 T HA -0.067 4.283 4.350 0.000 0.000 0.263 51 T C 1.375 176.129 174.700 0.090 0.000 1.127 51 T CA 0.646 62.829 62.100 0.139 0.000 1.103 51 T CB -0.219 68.689 68.868 0.068 0.000 0.921 51 T HN 0.160 nan 8.240 nan 0.000 0.510 52 D N 1.824 122.268 120.400 0.073 0.000 2.269 52 D HA 0.014 4.654 4.640 0.000 0.000 0.208 52 D C 1.942 178.282 176.300 0.065 0.000 0.963 52 D CA 0.624 54.653 54.000 0.048 0.000 0.864 52 D CB -0.101 40.716 40.800 0.029 0.000 0.936 52 D HN 0.488 nan 8.370 nan 0.000 0.505 53 R N 0.040 120.609 120.500 0.115 0.000 2.363 53 R HA 0.202 4.542 4.340 0.000 0.000 0.236 53 R C 0.319 176.746 176.300 0.211 0.000 0.966 53 R CA -0.066 56.120 56.100 0.143 0.000 1.100 53 R CB 0.245 30.619 30.300 0.123 0.000 1.125 53 R HN 0.115 nan 8.270 nan 0.000 0.514 54 L N 0.580 121.872 121.223 0.114 0.000 2.379 54 L HA 0.261 4.601 4.340 0.000 0.000 0.269 54 L C -1.294 175.556 176.870 -0.033 0.000 1.084 54 L CA -2.235 52.579 54.840 -0.043 0.000 0.802 54 L CB 1.064 43.015 42.059 -0.180 0.000 1.175 54 L HN -0.217 nan 8.230 nan 0.000 0.448 55 P HA -0.170 nan 4.420 nan 0.000 0.219 55 P C -0.250 177.033 177.300 -0.027 0.000 1.145 55 P CA 1.062 64.142 63.100 -0.033 0.000 0.813 55 P CB 0.224 31.896 31.700 -0.046 0.000 0.771 56 A N -1.799 120.999 122.820 -0.037 0.000 2.567 56 A HA 0.567 4.887 4.320 0.000 0.000 0.289 56 A C -1.068 176.502 177.584 -0.024 0.000 1.177 56 A CA -0.844 51.177 52.037 -0.026 0.000 0.694 56 A CB 0.962 19.946 19.000 -0.028 0.000 1.292 56 A HN -0.060 nan 8.150 nan 0.000 0.425 57 K N 0.028 120.417 120.400 -0.017 0.000 2.174 57 K HA 0.749 5.069 4.320 0.000 0.000 0.275 57 K C -0.436 176.153 176.600 -0.017 0.000 1.015 57 K CA 0.045 56.324 56.287 -0.014 0.000 0.933 57 K CB 1.530 34.025 32.500 -0.009 0.000 1.025 57 K HN 1.342 nan 8.250 nan 0.000 0.463 58 A N 3.220 126.031 122.820 -0.016 0.000 2.491 58 A HA 0.445 4.765 4.320 0.000 0.000 0.293 58 A C -2.837 174.739 177.584 -0.013 0.000 1.047 58 A CA -1.428 50.599 52.037 -0.018 0.000 0.735 58 A CB 0.984 19.968 19.000 -0.026 0.000 1.281 58 A HN 0.592 nan 8.150 nan 0.000 0.398 59 P HA 0.315 nan 4.420 nan 0.000 0.269 59 P C -0.756 176.538 177.300 -0.010 0.000 1.209 59 P CA -0.123 62.970 63.100 -0.012 0.000 0.776 59 P CB 0.592 32.284 31.700 -0.013 0.000 0.876 60 L N 3.682 124.899 121.223 -0.010 0.000 2.342 60 L HA 0.415 4.755 4.340 0.000 0.000 0.276 60 L C -1.020 175.842 176.870 -0.013 0.000 0.997 60 L CA -0.662 54.174 54.840 -0.006 0.000 0.838 60 L CB 0.466 42.524 42.059 -0.001 0.000 1.224 60 L HN 0.250 nan 8.230 nan 0.000 0.416 61 L N 3.582 124.797 121.223 -0.014 0.000 2.331 61 L HA 0.483 4.824 4.340 0.000 0.000 0.275 61 L C 0.105 176.962 176.870 -0.022 0.000 1.022 61 L CA -0.658 54.165 54.840 -0.028 0.000 0.812 61 L CB 2.062 44.103 42.059 -0.030 0.000 1.257 61 L HN 0.588 nan 8.230 nan 0.000 0.435 62 E N 2.316 122.484 120.200 -0.054 0.000 2.289 62 E HA 0.385 4.735 4.350 0.000 0.000 0.278 62 E C -1.447 175.150 176.600 -0.006 0.000 1.032 62 E CA -0.584 55.796 56.400 -0.033 0.000 0.854 62 E CB 1.265 30.909 29.700 -0.094 0.000 1.046 62 E HN 0.337 nan 8.360 nan 0.000 0.409 63 L N 5.363 126.684 121.223 0.163 0.000 2.620 63 L HA 0.261 4.601 4.340 0.000 0.000 0.261 63 L C -1.654 175.394 176.870 0.297 0.000 0.978 63 L CA -0.520 54.473 54.840 0.256 0.000 0.897 63 L CB 1.598 43.726 42.059 0.115 0.000 1.207 63 L HN 0.440 nan 8.230 nan 0.000 0.425 64 D N 2.972 123.594 120.400 0.370 0.000 2.316 64 D HA 0.185 4.825 4.640 0.000 0.000 0.245 64 D C 1.296 177.543 176.300 -0.089 0.000 1.171 64 D CA 0.037 54.088 54.000 0.086 0.000 0.856 64 D CB 1.741 42.572 40.800 0.051 0.000 1.090 64 D HN 0.423 nan 8.370 nan 0.000 0.476 65 V N 2.040 121.848 119.914 -0.176 0.000 2.913 65 V HA -0.128 3.992 4.120 0.000 0.000 0.260 65 V C 1.420 177.404 176.094 -0.183 0.000 1.098 65 V CA 1.170 63.397 62.300 -0.122 0.000 1.121 65 V CB -0.710 31.057 31.823 -0.094 0.000 0.714 65 V HN 0.528 nan 8.190 nan 0.000 0.487 66 Q N 0.998 120.598 119.800 -0.332 0.000 2.365 66 Q HA 0.170 4.510 4.340 0.000 0.000 0.203 66 Q C 0.302 176.203 176.000 -0.166 0.000 0.929 66 Q CA 0.081 55.671 55.803 -0.355 0.000 0.948 66 Q CB -0.116 28.359 28.738 -0.438 0.000 1.043 66 Q HN 0.815 nan 8.270 nan 0.000 0.505 67 N N 0.609 119.205 118.700 -0.173 0.000 2.501 67 N HA 0.017 4.757 4.740 0.000 0.000 0.245 67 N C 0.413 175.888 175.510 -0.058 0.000 0.974 67 N CA -0.055 52.868 53.050 -0.211 0.000 0.941 67 N CB 0.933 39.035 38.487 -0.642 0.000 1.122 67 N HN -0.100 nan 8.380 nan 0.000 0.507 68 E N 2.101 122.297 120.200 -0.005 0.000 2.160 68 E HA -0.197 4.153 4.350 0.000 0.000 0.195 68 E C 0.930 177.570 176.600 0.067 0.000 0.991 68 E CA 1.481 57.909 56.400 0.047 0.000 0.810 68 E CB 0.234 29.960 29.700 0.043 0.000 0.742 68 E HN 0.684 nan 8.360 nan 0.000 0.466 69 E N -1.565 118.681 120.200 0.077 0.000 2.112 69 E HA -0.117 4.233 4.350 0.000 0.000 0.190 69 E C 1.668 178.401 176.600 0.222 0.000 0.979 69 E CA 0.659 57.139 56.400 0.133 0.000 0.814 69 E CB 0.010 29.791 29.700 0.134 0.000 0.762 69 E HN 0.368 nan 8.360 nan 0.000 0.460 70 H N -0.215 118.869 119.070 0.023 0.000 2.353 70 H HA -0.103 4.453 4.556 0.000 0.000 0.300 70 H C 1.733 177.072 175.328 0.018 0.000 1.090 70 H CA 0.797 56.858 56.048 0.021 0.000 1.327 70 H CB -0.162 29.616 29.762 0.026 0.000 1.383 70 H HN 0.094 nan 8.280 nan 0.000 0.508 71 L N 0.390 121.707 121.223 0.158 0.000 2.017 71 L HA -0.049 4.291 4.340 0.000 0.000 0.208 71 L C 2.531 179.440 176.870 0.066 0.000 1.073 71 L CA 1.826 56.721 54.840 0.092 0.000 0.745 71 L CB -1.435 40.676 42.059 0.086 0.000 0.894 71 L HN 0.283 nan 8.230 nan 0.000 0.432 72 A N -0.995 121.866 122.820 0.069 0.000 1.972 72 A HA -0.160 4.160 4.320 0.000 0.000 0.219 72 A C 2.392 179.998 177.584 0.036 0.000 1.169 72 A CA 1.811 53.877 52.037 0.049 0.000 0.635 72 A CB -0.601 18.428 19.000 0.049 0.000 0.810 72 A HN 0.562 nan 8.150 nan 0.000 0.446 73 S N -0.796 114.928 115.700 0.040 0.000 2.501 73 S HA 0.114 4.584 4.470 0.000 0.000 0.220 73 S C 1.785 176.388 174.600 0.004 0.000 0.997 73 S CA 0.518 58.728 58.200 0.017 0.000 0.919 73 S CB -0.511 62.693 63.200 0.006 0.000 0.778 73 S HN 0.435 nan 8.310 nan 0.000 0.523 74 L N 1.445 122.676 121.223 0.013 0.000 1.991 74 L HA -0.270 4.070 4.340 0.000 0.000 0.221 74 L C 3.000 179.864 176.870 -0.010 0.000 1.079 74 L CA 2.123 56.963 54.840 0.001 0.000 0.778 74 L CB -1.015 41.049 42.059 0.008 0.000 0.893 74 L HN 0.508 nan 8.230 nan 0.000 0.437 75 A N -0.432 122.382 122.820 -0.009 0.000 1.865 75 A HA -0.194 4.126 4.320 0.000 0.000 0.217 75 A C 2.285 179.862 177.584 -0.011 0.000 1.191 75 A CA 1.943 53.971 52.037 -0.014 0.000 0.623 75 A CB -1.486 17.506 19.000 -0.014 0.000 0.826 75 A HN 0.579 nan 8.150 nan 0.000 0.444 76 G N -0.572 108.224 108.800 -0.007 0.000 2.491 76 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 76 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 76 G C 1.735 176.628 174.900 -0.012 0.000 1.180 76 G CA 1.024 46.120 45.100 -0.007 0.000 0.774 76 G HN 0.582 nan 8.290 nan 0.000 0.562 77 R N -0.351 120.140 120.500 -0.016 0.000 2.159 77 R HA -0.010 4.330 4.340 0.000 0.000 0.237 77 R C 2.599 178.886 176.300 -0.020 0.000 1.131 77 R CA 0.935 57.022 56.100 -0.023 0.000 0.982 77 R CB -0.411 29.869 30.300 -0.035 0.000 0.868 77 R HN 0.332 nan 8.270 nan 0.000 0.453 78 V N 0.282 120.185 119.914 -0.018 0.000 2.323 78 V HA -0.207 3.913 4.120 0.000 0.000 0.244 78 V C 2.101 178.187 176.094 -0.014 0.000 1.041 78 V CA 2.105 64.394 62.300 -0.017 0.000 1.025 78 V CB -0.378 31.434 31.823 -0.019 0.000 0.656 78 V HN 0.378 nan 8.190 nan 0.000 0.451 79 T N -0.389 114.157 114.554 -0.012 0.000 2.684 79 T HA -0.242 4.108 4.350 0.000 0.000 0.267 79 T C 1.774 176.469 174.700 -0.009 0.000 1.036 79 T CA 1.769 63.864 62.100 -0.009 0.000 1.148 79 T CB -0.303 68.561 68.868 -0.006 0.000 0.863 79 T HN 0.554 nan 8.240 nan 0.000 0.436 80 E N 0.937 121.131 120.200 -0.010 0.000 2.118 80 E HA -0.109 4.241 4.350 0.000 0.000 0.195 80 E C 2.387 178.981 176.600 -0.011 0.000 0.992 80 E CA 1.017 57.411 56.400 -0.010 0.000 0.804 80 E CB -0.187 29.506 29.700 -0.012 0.000 0.741 80 E HN 0.508 nan 8.360 nan 0.000 0.458 81 A N 0.945 123.757 122.820 -0.013 0.000 2.119 81 A HA -0.044 4.276 4.320 0.000 0.000 0.216 81 A C 2.007 179.584 177.584 -0.011 0.000 1.152 81 A CA 0.743 52.772 52.037 -0.013 0.000 0.708 81 A CB -0.371 18.620 19.000 -0.015 0.000 0.805 81 A HN 0.398 nan 8.150 nan 0.000 0.460 82 I N -5.988 114.577 120.570 -0.009 0.000 4.240 82 I HA 0.557 4.727 4.170 0.000 0.000 0.331 82 I C 0.679 176.792 176.117 -0.006 0.000 1.381 82 I CA 0.147 61.443 61.300 -0.008 0.000 1.136 82 I CB 0.386 38.381 38.000 -0.008 0.000 1.137 82 I HN 0.299 nan 8.210 nan 0.000 0.411 83 G N 2.331 111.128 108.800 -0.005 0.000 3.322 83 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 83 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 83 G C 0.029 174.927 174.900 -0.003 0.000 1.015 83 G CA -0.563 44.534 45.100 -0.004 0.000 0.826 83 G HN 0.926 nan 8.290 nan 0.000 0.538 84 A N 1.195 124.014 122.820 -0.002 0.000 2.592 84 A HA 0.551 4.871 4.320 0.000 0.000 0.250 84 A C 2.092 179.677 177.584 0.001 0.000 1.017 84 A CA 2.663 54.700 52.037 -0.000 0.000 0.794 84 A CB -0.219 18.781 19.000 0.000 0.000 0.917 84 A HN 2.989 nan 8.150 nan 0.000 0.515 85 G N 2.470 111.271 108.800 0.002 0.000 2.316 85 G HA2 -0.180 3.780 3.960 0.000 0.000 0.203 85 G HA3 -0.180 3.780 3.960 0.000 0.000 0.203 85 G C 0.097 174.999 174.900 0.003 0.000 0.999 85 G CA 0.083 45.184 45.100 0.003 0.000 0.649 85 G HN 0.839 nan 8.290 nan 0.000 0.489 86 N N 0.723 119.424 118.700 0.002 0.000 2.477 86 N HA 0.671 5.411 4.740 0.000 0.000 0.284 86 N C -0.198 175.312 175.510 0.000 0.000 1.182 86 N CA -0.062 52.988 53.050 0.001 0.000 0.949 86 N CB 1.518 40.005 38.487 -0.001 0.000 1.204 86 N HN 0.374 nan 8.380 nan 0.000 0.526 87 K N 0.271 120.671 120.400 0.000 0.000 2.409 87 K HA 0.532 4.853 4.320 0.000 0.000 0.252 87 K C -0.510 176.086 176.600 -0.007 0.000 1.036 87 K CA -0.760 55.526 56.287 -0.003 0.000 0.871 87 K CB 1.698 34.200 32.500 0.003 0.000 1.374 87 K HN 0.225 nan 8.250 nan 0.000 0.459 88 L N 1.239 122.454 121.223 -0.014 0.000 2.399 88 L HA 0.176 4.516 4.340 0.000 0.000 0.266 88 L C 0.463 177.325 176.870 -0.013 0.000 1.114 88 L CA -0.026 54.804 54.840 -0.017 0.000 0.804 88 L CB 0.662 42.704 42.059 -0.028 0.000 1.146 88 L HN 0.671 nan 8.230 nan 0.000 0.451 89 D N 0.627 121.022 120.400 -0.008 0.000 2.454 89 D HA 0.185 4.825 4.640 0.000 0.000 0.219 89 D C 0.502 176.801 176.300 -0.003 0.000 1.081 89 D CA 0.339 54.337 54.000 -0.003 0.000 0.867 89 D CB 1.371 42.173 40.800 0.004 0.000 1.054 89 D HN 0.613 nan 8.370 nan 0.000 0.500 90 G N 0.261 109.059 108.800 -0.004 0.000 2.667 90 G HA2 0.540 4.500 3.960 0.000 0.000 0.298 90 G HA3 0.540 4.500 3.960 0.000 0.000 0.298 90 G C -1.391 173.505 174.900 -0.006 0.000 1.377 90 G CA -0.376 44.725 45.100 0.002 0.000 0.964 90 G HN -0.073 nan 8.290 nan 0.000 0.493 91 V N 0.848 120.759 119.914 -0.004 0.000 2.733 91 V HA 0.567 4.687 4.120 0.000 0.000 0.306 91 V C -0.640 175.470 176.094 0.026 0.000 1.084 91 V CA -0.700 61.595 62.300 -0.010 0.000 0.905 91 V CB 1.980 33.771 31.823 -0.052 0.000 1.010 91 V HN 0.656 nan 8.190 nan 0.000 0.424 92 V N 3.886 123.828 119.914 0.047 0.000 2.444 92 V HA 0.420 4.540 4.120 0.000 0.000 0.294 92 V C -0.344 175.830 176.094 0.134 0.000 1.022 92 V CA -0.621 61.739 62.300 0.100 0.000 0.850 92 V CB 1.593 33.465 31.823 0.081 0.000 0.992 92 V HN 0.907 nan 8.190 nan 0.000 0.426 93 H N 3.788 122.924 119.070 0.110 0.000 2.594 93 H HA 0.414 4.970 4.556 0.000 0.000 0.304 93 H C -0.346 175.071 175.328 0.147 0.000 1.068 93 H CA 0.102 56.234 56.048 0.141 0.000 1.308 93 H CB 1.572 31.505 29.762 0.284 0.000 1.409 93 H HN 0.627 nan 8.280 nan 0.000 0.460 94 S N 7.098 122.783 115.700 -0.025 0.000 2.300 94 S HA 0.363 4.833 4.470 0.000 0.000 0.172 94 S C -0.745 173.829 174.600 -0.043 0.000 1.484 94 S CA -0.557 57.671 58.200 0.046 0.000 1.265 94 S CB -0.675 62.569 63.200 0.075 0.000 1.313 94 S HN 0.596 nan 8.310 nan 0.000 0.387 95 I N 1.820 122.293 120.570 -0.161 0.000 2.466 95 I HA 0.672 4.843 4.170 0.000 0.000 0.289 95 I C 0.265 176.408 176.117 0.043 0.000 1.026 95 I CA -0.649 60.552 61.300 -0.165 0.000 1.078 95 I CB 2.168 39.891 38.000 -0.463 0.000 1.249 95 I HN 0.509 nan 8.210 nan 0.000 0.429 96 G N 5.157 114.010 108.800 0.089 0.000 2.696 96 G HA2 0.766 4.726 3.960 0.000 0.000 0.295 96 G HA3 0.766 4.726 3.960 0.000 0.000 0.295 96 G C -2.064 172.956 174.900 0.199 0.000 1.398 96 G CA -0.464 44.725 45.100 0.147 0.000 0.920 96 G HN 0.395 nan 8.290 nan 0.000 0.492 97 F N 0.880 120.832 119.950 0.002 0.000 2.690 97 F HA 0.744 5.271 4.527 0.000 0.000 0.311 97 F C -1.665 174.122 175.800 -0.023 0.000 1.111 97 F CA -1.015 56.973 58.000 -0.020 0.000 1.003 97 F CB 2.380 41.342 39.000 -0.063 0.000 1.283 97 F HN 0.643 nan 8.300 nan 0.000 0.442 98 M N 7.757 126.713 119.600 -1.073 0.000 2.274 98 M HA 0.527 5.007 4.480 0.000 0.000 0.272 98 M C -2.850 172.886 176.300 -0.940 0.000 1.053 98 M CA -1.907 52.914 55.300 -0.798 0.000 0.978 98 M CB 1.808 34.199 32.600 -0.349 0.000 1.836 98 M HN 0.274 nan 8.290 nan 0.000 0.484 99 P HA 0.129 nan 4.420 nan 0.000 0.270 99 P C 0.188 177.358 177.300 -0.216 0.000 1.227 99 P CA -0.180 62.700 63.100 -0.366 0.000 0.788 99 P CB 0.566 32.181 31.700 -0.142 0.000 0.926 100 Q N 0.194 119.926 119.800 -0.113 0.000 2.135 100 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 100 Q C 1.987 177.965 176.000 -0.036 0.000 0.981 100 Q CA 1.884 57.653 55.803 -0.057 0.000 0.856 100 Q CB -1.158 27.568 28.738 -0.020 0.000 0.902 100 Q HN 0.510 nan 8.270 nan 0.000 0.425 101 T N -0.012 114.516 114.554 -0.044 0.000 2.649 101 T HA -0.201 4.149 4.350 0.000 0.000 0.268 101 T C 1.405 176.096 174.700 -0.015 0.000 1.036 101 T CA 1.738 63.817 62.100 -0.036 0.000 1.157 101 T CB -0.348 68.479 68.868 -0.069 0.000 0.861 101 T HN 0.562 nan 8.240 nan 0.000 0.445 102 G N -0.511 108.264 108.800 -0.041 0.000 3.189 102 G HA2 0.480 4.440 3.960 0.000 0.000 0.225 102 G HA3 0.480 4.440 3.960 0.000 0.000 0.225 102 G C 0.098 175.094 174.900 0.160 0.000 1.159 102 G CA -0.264 44.881 45.100 0.074 0.000 0.763 102 G HN 0.485 nan 8.290 nan 0.000 0.549 103 M N -0.458 119.177 119.600 0.059 0.000 2.346 103 M HA 0.474 4.954 4.480 0.000 0.000 0.287 103 M C 0.107 176.426 176.300 0.032 0.000 1.100 103 M CA 0.565 55.887 55.300 0.038 0.000 0.950 103 M CB 1.143 33.714 32.600 -0.049 0.000 1.815 103 M HN 0.581 nan 8.290 nan 0.000 0.497 104 G N 3.236 112.072 108.800 0.060 0.000 2.785 104 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 104 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 104 G C -0.372 174.562 174.900 0.057 0.000 1.251 104 G CA 0.135 45.266 45.100 0.051 0.000 1.129 104 G HN 0.739 nan 8.290 nan 0.000 0.573 105 I N 2.361 122.958 120.570 0.045 0.000 3.783 105 I HA 0.370 4.540 4.170 0.000 0.000 0.310 105 I C 0.835 176.983 176.117 0.052 0.000 1.274 105 I CA -0.438 60.889 61.300 0.045 0.000 1.294 105 I CB -0.379 37.642 38.000 0.035 0.000 1.051 105 I HN 0.410 nan 8.210 nan 0.000 0.435 106 N N 2.062 120.796 118.700 0.057 0.000 2.468 106 N HA 0.108 4.848 4.740 0.000 0.000 0.265 106 N C -2.462 173.104 175.510 0.094 0.000 1.199 106 N CA -1.364 51.726 53.050 0.066 0.000 0.928 106 N CB 0.409 38.930 38.487 0.057 0.000 1.059 106 N HN -0.051 nan 8.380 nan 0.000 0.467 107 P HA -0.077 nan 4.420 nan 0.000 0.263 107 P C 0.466 177.869 177.300 0.171 0.000 1.175 107 P CA 0.093 63.262 63.100 0.115 0.000 0.761 107 P CB 0.224 31.994 31.700 0.116 0.000 0.794 108 F N 3.715 123.653 119.950 -0.020 0.000 2.063 108 F HA -0.261 4.266 4.527 0.000 0.000 0.298 108 F C 1.671 177.643 175.800 0.286 0.000 1.109 108 F CA 1.790 59.788 58.000 -0.003 0.000 1.212 108 F CB -0.523 38.288 39.000 -0.314 0.000 0.973 108 F HN 0.192 nan 8.300 nan 0.000 0.480 109 F N 0.462 120.556 119.950 0.240 0.000 2.641 109 F HA -0.069 4.458 4.527 0.000 0.000 0.298 109 F C 1.795 177.646 175.800 0.084 0.000 1.146 109 F CA 0.754 58.849 58.000 0.158 0.000 1.464 109 F CB -0.982 38.122 39.000 0.175 0.000 1.101 109 F HN 0.033 nan 8.300 nan 0.000 0.585 110 D N -0.334 120.211 120.400 0.242 0.000 2.349 110 D HA 0.179 4.819 4.640 0.000 0.000 0.214 110 D C 0.889 177.219 176.300 0.050 0.000 1.063 110 D CA 0.177 54.256 54.000 0.132 0.000 0.847 110 D CB 0.002 40.869 40.800 0.112 0.000 0.933 110 D HN 0.038 nan 8.370 nan 0.000 0.513 111 A N 2.176 125.007 122.820 0.018 0.000 2.404 111 A HA 0.432 4.752 4.320 0.000 0.000 0.273 111 A C -2.189 175.277 177.584 -0.197 0.000 1.144 111 A CA -0.992 50.965 52.037 -0.133 0.000 0.806 111 A CB 0.114 18.936 19.000 -0.296 0.000 1.080 111 A HN -0.099 nan 8.150 nan 0.000 0.509 112 P HA 0.045 nan 4.420 nan 0.000 0.271 112 P C 0.341 177.528 177.300 -0.188 0.000 1.216 112 P CA -0.086 62.942 63.100 -0.121 0.000 0.776 112 P CB 0.347 32.001 31.700 -0.077 0.000 0.881 113 Y N 3.361 123.510 120.300 -0.252 0.000 2.181 113 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 113 Y C 2.357 178.132 175.900 -0.209 0.000 1.146 113 Y CA 2.199 60.129 58.100 -0.283 0.000 1.164 113 Y CB -0.989 37.347 38.460 -0.208 0.000 0.982 113 Y HN 0.450 nan 8.280 nan 0.000 0.515 114 A N 0.084 122.796 122.820 -0.180 0.000 1.958 114 A HA -0.261 4.059 4.320 0.000 0.000 0.221 114 A C 1.952 179.375 177.584 -0.268 0.000 1.178 114 A CA 2.271 54.178 52.037 -0.216 0.000 0.642 114 A CB -0.888 18.062 19.000 -0.084 0.000 0.816 114 A HN 0.534 nan 8.150 nan 0.000 0.453 115 D N -0.668 119.586 120.400 -0.243 0.000 2.117 115 D HA -0.062 4.578 4.640 0.000 0.000 0.198 115 D C 2.068 178.191 176.300 -0.294 0.000 0.982 115 D CA 1.314 55.188 54.000 -0.209 0.000 0.828 115 D CB -0.300 40.391 40.800 -0.181 0.000 0.967 115 D HN 0.226 nan 8.370 nan 0.000 0.464 116 V N 0.448 120.076 119.914 -0.478 0.000 2.358 116 V HA -0.189 3.931 4.120 0.000 0.000 0.246 116 V C 2.517 178.331 176.094 -0.467 0.000 1.047 116 V CA 1.774 63.755 62.300 -0.530 0.000 1.035 116 V CB -0.562 30.777 31.823 -0.807 0.000 0.658 116 V HN 0.198 nan 8.190 nan 0.000 0.452 117 S N -0.267 114.988 115.700 -0.742 0.000 2.382 117 S HA -0.277 4.193 4.470 0.000 0.000 0.228 117 S C 2.134 176.609 174.600 -0.208 0.000 1.027 117 S CA 2.049 59.898 58.200 -0.585 0.000 0.991 117 S CB -0.311 62.408 63.200 -0.801 0.000 0.823 117 S HN 0.605 nan 8.310 nan 0.000 0.469 118 K N 0.034 120.344 120.400 -0.150 0.000 2.147 118 K HA -0.046 4.274 4.320 0.000 0.000 0.205 118 K C 2.023 178.691 176.600 0.114 0.000 1.049 118 K CA 1.380 57.680 56.287 0.022 0.000 0.936 118 K CB -0.703 31.828 32.500 0.052 0.000 0.722 118 K HN 0.473 nan 8.250 nan 0.000 0.446 119 G N 0.638 109.471 108.800 0.054 0.000 2.430 119 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 119 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 119 G C 1.430 176.393 174.900 0.105 0.000 1.146 119 G CA 0.321 45.479 45.100 0.096 0.000 0.793 119 G HN 0.212 nan 8.290 nan 0.000 0.537 120 I N -0.327 120.285 120.570 0.070 0.000 2.353 120 I HA -0.112 4.059 4.170 0.000 0.000 0.248 120 I C 2.396 178.631 176.117 0.198 0.000 1.119 120 I CA 1.020 62.388 61.300 0.114 0.000 1.417 120 I CB -0.380 37.667 38.000 0.078 0.000 1.078 120 I HN 0.290 nan 8.210 nan 0.000 0.421 121 H N 1.290 120.385 119.070 0.042 0.000 2.290 121 H HA -0.190 4.366 4.556 0.000 0.000 0.298 121 H C 2.442 177.851 175.328 0.136 0.000 1.087 121 H CA 1.879 57.960 56.048 0.056 0.000 1.291 121 H CB 0.206 29.936 29.762 -0.053 0.000 1.369 121 H HN 0.200 nan 8.280 nan 0.000 0.492 122 I N -0.130 120.531 120.570 0.150 0.000 2.193 122 I HA -0.217 3.953 4.170 0.000 0.000 0.240 122 I C 2.490 178.721 176.117 0.190 0.000 1.084 122 I CA 1.173 62.504 61.300 0.052 0.000 1.365 122 I CB -0.181 37.814 38.000 -0.008 0.000 1.064 122 I HN 0.256 nan 8.210 nan 0.000 0.410 123 S N 0.446 116.272 115.700 0.209 0.000 2.395 123 S HA 0.036 4.506 4.470 0.000 0.000 0.225 123 S C 1.841 176.583 174.600 0.238 0.000 1.027 123 S CA 1.139 59.479 58.200 0.234 0.000 0.965 123 S CB 0.018 63.315 63.200 0.163 0.000 0.812 123 S HN 0.526 nan 8.310 nan 0.000 0.482 124 A N 0.092 123.036 122.820 0.207 0.000 2.042 124 A HA 0.325 4.646 4.320 0.000 0.000 0.207 124 A C 1.771 179.469 177.584 0.189 0.000 1.598 124 A CA 0.151 52.279 52.037 0.152 0.000 0.818 124 A CB -1.165 17.922 19.000 0.144 0.000 1.169 124 A HN 0.376 nan 8.150 nan 0.000 0.548 125 Y N 2.440 122.819 120.300 0.132 0.000 2.165 125 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 125 Y C 2.811 178.810 175.900 0.165 0.000 1.155 125 Y CA 2.388 60.568 58.100 0.132 0.000 1.164 125 Y CB -0.187 38.350 38.460 0.129 0.000 0.978 125 Y HN 0.419 nan 8.280 nan 0.000 0.513 126 S N -0.996 114.914 115.700 0.350 0.000 2.420 126 S HA -0.343 4.127 4.470 0.000 0.000 0.237 126 S C 1.900 176.592 174.600 0.154 0.000 1.023 126 S CA 1.434 59.796 58.200 0.269 0.000 0.991 126 S CB -1.361 62.044 63.200 0.342 0.000 0.792 126 S HN 0.696 nan 8.310 nan 0.000 0.488 127 Y N 2.315 122.531 120.300 -0.139 0.000 2.200 127 Y HA 0.083 4.633 4.550 0.000 0.000 0.290 127 Y C 2.621 178.412 175.900 -0.182 0.000 1.137 127 Y CA 0.926 58.826 58.100 -0.333 0.000 1.163 127 Y CB -0.856 37.286 38.460 -0.530 0.000 0.988 127 Y HN 0.354 nan 8.280 nan 0.000 0.518 128 A N -0.191 122.569 122.820 -0.100 0.000 1.845 128 A HA -0.213 4.107 4.320 0.000 0.000 0.215 128 A C 2.438 179.863 177.584 -0.265 0.000 1.195 128 A CA 2.372 54.284 52.037 -0.208 0.000 0.616 128 A CB -1.441 17.362 19.000 -0.328 0.000 0.832 128 A HN 0.569 nan 8.150 nan 0.000 0.443 129 S N -0.540 114.956 115.700 -0.339 0.000 2.399 129 S HA -0.160 4.310 4.470 0.000 0.000 0.231 129 S C 2.024 176.571 174.600 -0.088 0.000 1.022 129 S CA 1.679 59.769 58.200 -0.183 0.000 0.983 129 S CB -0.574 62.589 63.200 -0.063 0.000 0.803 129 S HN 0.478 nan 8.310 nan 0.000 0.480 130 M N 1.470 121.019 119.600 -0.084 0.000 2.086 130 M HA -0.028 4.452 4.480 0.000 0.000 0.261 130 M C 2.764 178.973 176.300 -0.152 0.000 1.067 130 M CA 1.575 56.826 55.300 -0.081 0.000 1.116 130 M CB -0.751 31.823 32.600 -0.042 0.000 1.348 130 M HN 0.566 nan 8.290 nan 0.000 0.407 131 A N 0.334 123.012 122.820 -0.236 0.000 1.908 131 A HA -0.235 4.085 4.320 0.000 0.000 0.218 131 A C 2.126 179.601 177.584 -0.182 0.000 1.181 131 A CA 2.060 53.949 52.037 -0.246 0.000 0.627 131 A CB -0.757 18.083 19.000 -0.268 0.000 0.818 131 A HN 0.468 nan 8.150 nan 0.000 0.445 132 K N -0.332 119.986 120.400 -0.137 0.000 2.103 132 K HA -0.130 4.190 4.320 0.000 0.000 0.207 132 K C 2.115 178.667 176.600 -0.080 0.000 1.048 132 K CA 1.306 57.539 56.287 -0.090 0.000 0.930 132 K CB -0.316 32.148 32.500 -0.059 0.000 0.716 132 K HN 0.388 nan 8.250 nan 0.000 0.444 133 A N 0.841 123.616 122.820 -0.074 0.000 1.898 133 A HA -0.057 4.263 4.320 0.000 0.000 0.216 133 A C 1.983 179.521 177.584 -0.076 0.000 1.181 133 A CA 1.150 53.156 52.037 -0.051 0.000 0.620 133 A CB -0.234 18.749 19.000 -0.029 0.000 0.819 133 A HN 0.321 nan 8.150 nan 0.000 0.442 134 L N -1.206 119.948 121.223 -0.116 0.000 2.515 134 L HA 0.101 4.441 4.340 0.000 0.000 0.223 134 L C 2.037 178.789 176.870 -0.196 0.000 1.079 134 L CA -0.245 54.519 54.840 -0.128 0.000 0.857 134 L CB -0.175 41.816 42.059 -0.113 0.000 1.050 134 L HN 0.181 nan 8.230 nan 0.000 0.476 135 L N 1.228 122.267 121.223 -0.307 0.000 2.013 135 L HA -0.131 4.209 4.340 0.000 0.000 0.212 135 L C -0.256 176.279 176.870 -0.559 0.000 1.073 135 L CA 2.286 56.767 54.840 -0.598 0.000 0.753 135 L CB -1.976 39.531 42.059 -0.920 0.000 0.890 135 L HN 0.130 nan 8.230 nan 0.000 0.432 136 P HA -0.087 nan 4.420 nan 0.000 0.229 136 P C 0.913 178.207 177.300 -0.009 0.000 1.150 136 P CA 1.193 64.275 63.100 -0.031 0.000 0.765 136 P CB -0.130 31.581 31.700 0.019 0.000 0.783 137 I N -6.888 113.645 120.570 -0.062 0.000 3.326 137 I HA 0.373 4.543 4.170 0.000 0.000 0.336 137 I C -0.132 175.961 176.117 -0.041 0.000 1.543 137 I CA -0.402 60.880 61.300 -0.030 0.000 1.013 137 I CB -0.144 37.841 38.000 -0.025 0.000 1.468 137 I HN -0.292 nan 8.210 nan 0.000 0.515 138 M N 0.879 120.445 119.600 -0.058 0.000 2.644 138 M HA 0.453 4.933 4.480 0.000 0.000 0.316 138 M C -0.560 175.746 176.300 0.009 0.000 1.200 138 M CA -0.385 54.891 55.300 -0.041 0.000 0.944 138 M CB 1.825 34.377 32.600 -0.080 0.000 1.691 138 M HN 0.139 nan 8.290 nan 0.000 0.471 139 N N 0.924 119.631 118.700 0.012 0.000 2.515 139 N HA 0.372 5.112 4.740 0.000 0.000 0.279 139 N C -2.615 172.918 175.510 0.038 0.000 1.164 139 N CA -1.195 51.872 53.050 0.028 0.000 0.982 139 N CB 0.495 38.991 38.487 0.015 0.000 1.170 139 N HN 0.296 nan 8.380 nan 0.000 0.474 140 P HA 0.032 nan 4.420 nan 0.000 0.264 140 P C 0.656 177.966 177.300 0.017 0.000 1.183 140 P CA 0.839 63.963 63.100 0.040 0.000 0.763 140 P CB 0.479 32.196 31.700 0.028 0.000 0.807 141 G N 1.456 110.264 108.800 0.013 0.000 2.176 141 G HA2 -0.144 3.816 3.960 0.000 0.000 0.232 141 G HA3 -0.144 3.816 3.960 0.000 0.000 0.232 141 G C 0.624 175.524 174.900 -0.001 0.000 0.986 141 G CA -0.205 44.892 45.100 -0.004 0.000 0.643 141 G HN 0.885 nan 8.290 nan 0.000 0.522 142 G N -0.488 108.317 108.800 0.008 0.000 2.621 142 G HA2 0.624 4.584 3.960 0.000 0.000 0.271 142 G HA3 0.624 4.584 3.960 0.000 0.000 0.271 142 G C 0.087 174.992 174.900 0.009 0.000 1.236 142 G CA 0.861 45.964 45.100 0.005 0.000 0.958 142 G HN 1.552 nan 8.290 nan 0.000 0.512 143 S N -1.209 114.496 115.700 0.008 0.000 2.572 143 S HA 0.577 5.047 4.470 0.000 0.000 0.274 143 S C -1.021 173.589 174.600 0.017 0.000 1.150 143 S CA -0.790 57.422 58.200 0.021 0.000 0.944 143 S CB 0.955 64.175 63.200 0.033 0.000 1.071 143 S HN 0.469 nan 8.310 nan 0.000 0.479 144 I N 4.068 124.654 120.570 0.027 0.000 2.433 144 I HA 0.697 4.867 4.170 0.000 0.000 0.292 144 I C -0.619 175.574 176.117 0.125 0.000 1.001 144 I CA -0.972 60.342 61.300 0.023 0.000 1.119 144 I CB 1.936 39.900 38.000 -0.060 0.000 1.289 144 I HN 0.512 nan 8.210 nan 0.000 0.438 145 V N 5.272 125.286 119.914 0.166 0.000 2.888 145 V HA 0.932 5.052 4.120 0.000 0.000 0.309 145 V C -0.627 175.665 176.094 0.330 0.000 1.114 145 V CA -0.028 62.406 62.300 0.225 0.000 0.940 145 V CB 1.958 33.859 31.823 0.129 0.000 1.021 145 V HN 0.812 nan 8.190 nan 0.000 0.426 146 G N 5.512 114.494 108.800 0.304 0.000 2.569 146 G HA2 0.660 4.620 3.960 0.000 0.000 0.300 146 G HA3 0.660 4.620 3.960 0.000 0.000 0.300 146 G C -1.020 173.950 174.900 0.118 0.000 1.269 146 G CA -1.046 44.219 45.100 0.276 0.000 0.959 146 G HN 0.625 nan 8.290 nan 0.000 0.478 147 M N 1.437 121.136 119.600 0.165 0.000 2.209 147 M HA 0.409 4.889 4.480 0.000 0.000 0.355 147 M C -0.958 175.397 176.300 0.091 0.000 1.171 147 M CA -0.866 54.506 55.300 0.119 0.000 1.069 147 M CB 1.217 33.907 32.600 0.151 0.000 1.622 147 M HN 0.573 nan 8.290 nan 0.000 0.459 148 D N 1.688 122.122 120.400 0.057 0.000 2.490 148 D HA 0.582 5.222 4.640 0.000 0.000 0.232 148 D C -1.961 174.439 176.300 0.166 0.000 1.053 148 D CA -0.313 53.725 54.000 0.064 0.000 0.914 148 D CB 1.857 42.617 40.800 -0.067 0.000 1.431 148 D HN 0.444 nan 8.370 nan 0.000 0.483 149 F N 1.676 121.655 119.950 0.048 0.000 2.507 149 F HA 0.237 4.764 4.527 0.000 0.000 0.328 149 F C -0.330 175.506 175.800 0.061 0.000 1.136 149 F CA -1.027 56.980 58.000 0.011 0.000 0.930 149 F CB 1.370 40.319 39.000 -0.085 0.000 1.166 149 F HN 0.156 nan 8.300 nan 0.000 0.436 150 D N 8.137 128.297 120.400 -0.401 0.000 2.660 150 D HA -0.030 4.610 4.640 0.000 0.000 0.253 150 D C -1.781 174.437 176.300 -0.137 0.000 1.256 150 D CA -0.681 53.191 54.000 -0.213 0.000 0.914 150 D CB 0.924 41.596 40.800 -0.212 0.000 1.137 150 D HN 0.269 nan 8.370 nan 0.000 0.542 151 P HA 0.105 nan 4.420 nan 0.000 0.266 151 P C 0.763 178.087 177.300 0.040 0.000 1.381 151 P CA -0.178 62.978 63.100 0.093 0.000 0.940 151 P CB 0.477 32.259 31.700 0.136 0.000 1.435 152 S N 0.263 115.964 115.700 0.001 0.000 2.400 152 S HA -0.079 4.391 4.470 0.000 0.000 0.232 152 S C 0.997 175.581 174.600 -0.026 0.000 1.025 152 S CA 1.100 59.292 58.200 -0.013 0.000 0.993 152 S CB -0.258 62.922 63.200 -0.034 0.000 0.808 152 S HN 0.309 nan 8.310 nan 0.000 0.478 153 R N -0.253 120.225 120.500 -0.035 0.000 2.628 153 R HA 0.632 4.972 4.340 0.000 0.000 0.288 153 R C -0.538 175.743 176.300 -0.032 0.000 0.980 153 R CA -0.429 55.643 56.100 -0.046 0.000 0.891 153 R CB 1.700 31.961 30.300 -0.066 0.000 1.188 153 R HN 0.212 nan 8.270 nan 0.000 0.450 154 A N 3.312 126.099 122.820 -0.055 0.000 2.346 154 A HA 0.654 4.974 4.320 0.000 0.000 0.255 154 A C 0.115 177.679 177.584 -0.033 0.000 1.113 154 A CA -0.030 51.968 52.037 -0.064 0.000 0.798 154 A CB 0.320 19.227 19.000 -0.155 0.000 1.073 154 A HN 0.829 nan 8.150 nan 0.000 0.502 155 M N -1.879 117.711 119.600 -0.016 0.000 2.956 155 M HA 0.519 4.999 4.480 0.000 0.000 0.272 155 M C -3.069 173.251 176.300 0.032 0.000 1.132 155 M CA -1.568 53.747 55.300 0.025 0.000 0.805 155 M CB 1.124 33.782 32.600 0.097 0.000 1.639 155 M HN 0.351 nan 8.290 nan 0.000 0.520 156 P HA 0.547 nan 4.420 nan 0.000 0.274 156 P C 0.407 177.765 177.300 0.097 0.000 1.231 156 P CA 0.817 63.944 63.100 0.046 0.000 0.790 156 P CB 1.295 33.017 31.700 0.037 0.000 0.951 157 A N 1.416 124.293 122.820 0.094 0.000 1.699 157 A HA -0.369 3.951 4.320 0.000 0.000 0.227 157 A C 1.687 179.381 177.584 0.184 0.000 0.493 157 A CA 1.516 53.625 52.037 0.120 0.000 1.113 157 A CB -2.905 16.158 19.000 0.105 0.000 1.450 157 A HN 0.518 nan 8.150 nan 0.000 0.714 158 Y N 1.704 122.037 120.300 0.056 0.000 2.274 158 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 158 Y C 1.524 177.483 175.900 0.098 0.000 1.145 158 Y CA 1.931 60.074 58.100 0.072 0.000 1.203 158 Y CB -0.285 38.251 38.460 0.127 0.000 0.984 158 Y HN 0.751 nan 8.280 nan 0.000 0.533 159 N N -1.687 117.095 118.700 0.136 0.000 1.150 159 N HA -0.381 4.359 4.740 0.000 0.000 0.130 159 N C 0.805 176.337 175.510 0.037 0.000 0.650 159 N CA 2.185 55.300 53.050 0.109 0.000 0.910 159 N CB -1.716 36.893 38.487 0.202 0.000 1.255 159 N HN 0.464 nan 8.380 nan 0.000 0.537 160 W N 0.084 121.451 121.300 0.112 0.000 2.465 160 W HA 0.115 4.775 4.660 0.000 0.000 0.268 160 W C 2.493 178.941 176.519 -0.117 0.000 1.242 160 W CA 0.651 58.014 57.345 0.029 0.000 1.248 160 W CB -0.308 29.106 29.460 -0.076 0.000 1.118 160 W HN 0.399 nan 8.180 nan 0.000 0.587 161 M N 0.538 120.051 119.600 -0.144 0.000 2.159 161 M HA -0.175 4.305 4.480 0.000 0.000 0.263 161 M C 1.947 177.974 176.300 -0.455 0.000 1.063 161 M CA 2.128 57.157 55.300 -0.452 0.000 1.110 161 M CB -1.075 30.934 32.600 -0.985 0.000 1.374 161 M HN -0.139 nan 8.290 nan 0.000 0.411 162 T N -0.703 113.593 114.554 -0.430 0.000 2.699 162 T HA -0.136 4.214 4.350 0.000 0.000 0.268 162 T C 1.840 176.607 174.700 0.112 0.000 1.036 162 T CA 1.797 63.948 62.100 0.085 0.000 1.147 162 T CB -0.818 68.197 68.868 0.244 0.000 0.862 162 T HN 0.285 nan 8.240 nan 0.000 0.446 163 V N 1.666 121.643 119.914 0.104 0.000 2.453 163 V HA -0.060 4.060 4.120 0.000 0.000 0.247 163 V C 2.971 179.169 176.094 0.173 0.000 1.048 163 V CA 1.308 63.709 62.300 0.169 0.000 1.049 163 V CB -1.290 30.713 31.823 0.300 0.000 0.672 163 V HN 0.549 nan 8.190 nan 0.000 0.457 164 A N -0.168 122.743 122.820 0.151 0.000 1.940 164 A HA -0.207 4.113 4.320 0.000 0.000 0.219 164 A C 2.299 179.950 177.584 0.112 0.000 1.176 164 A CA 1.662 53.772 52.037 0.121 0.000 0.631 164 A CB -0.371 18.677 19.000 0.080 0.000 0.814 164 A HN 0.389 nan 8.150 nan 0.000 0.446 165 K N 0.135 120.610 120.400 0.125 0.000 2.025 165 K HA -0.011 4.309 4.320 0.000 0.000 0.207 165 K C 2.287 178.949 176.600 0.104 0.000 1.049 165 K CA 1.373 57.748 56.287 0.148 0.000 0.933 165 K CB -0.847 31.818 32.500 0.275 0.000 0.714 165 K HN 0.440 nan 8.250 nan 0.000 0.438 166 S N 1.291 117.059 115.700 0.112 0.000 2.387 166 S HA -0.188 4.282 4.470 0.000 0.000 0.230 166 S C 2.050 176.698 174.600 0.080 0.000 1.035 166 S CA 1.455 59.707 58.200 0.088 0.000 1.014 166 S CB -0.223 63.033 63.200 0.092 0.000 0.836 166 S HN 0.462 nan 8.310 nan 0.000 0.466 167 A N 1.104 123.980 122.820 0.094 0.000 1.897 167 A HA 0.107 4.427 4.320 0.000 0.000 0.215 167 A C 2.078 179.700 177.584 0.063 0.000 1.181 167 A CA 0.848 52.940 52.037 0.092 0.000 0.620 167 A CB -0.677 18.392 19.000 0.115 0.000 0.821 167 A HN 0.452 nan 8.150 nan 0.000 0.443 168 L N -0.244 121.002 121.223 0.038 0.000 2.042 168 L HA -0.243 4.097 4.340 0.000 0.000 0.210 168 L C 2.548 179.364 176.870 -0.090 0.000 1.076 168 L CA 2.107 56.921 54.840 -0.043 0.000 0.749 168 L CB -0.452 41.570 42.059 -0.061 0.000 0.893 168 L HN 0.538 nan 8.230 nan 0.000 0.432 169 E N -1.037 119.137 120.200 -0.044 0.000 2.085 169 E HA -0.238 4.112 4.350 0.000 0.000 0.194 169 E C 2.243 178.842 176.600 -0.002 0.000 0.994 169 E CA 1.452 57.821 56.400 -0.051 0.000 0.801 169 E CB -0.078 29.612 29.700 -0.018 0.000 0.743 169 E HN 0.370 nan 8.360 nan 0.000 0.453 170 S N 0.091 115.826 115.700 0.057 0.000 2.368 170 S HA -0.112 4.358 4.470 0.000 0.000 0.224 170 S C 2.116 176.850 174.600 0.224 0.000 1.029 170 S CA 0.685 58.972 58.200 0.146 0.000 0.988 170 S CB -0.016 63.278 63.200 0.156 0.000 0.838 170 S HN 0.053 nan 8.310 nan 0.000 0.462 171 V N 2.590 122.581 119.914 0.128 0.000 2.407 171 V HA -0.160 3.961 4.120 0.000 0.000 0.248 171 V C 2.339 178.526 176.094 0.155 0.000 1.055 171 V CA 2.002 64.385 62.300 0.138 0.000 1.049 171 V CB -1.002 30.861 31.823 0.066 0.000 0.662 171 V HN 0.540 nan 8.190 nan 0.000 0.455 172 N N 0.651 119.354 118.700 0.005 0.000 2.104 172 N HA -0.194 4.546 4.740 0.000 0.000 0.190 172 N C 1.954 177.508 175.510 0.074 0.000 1.024 172 N CA 1.689 54.727 53.050 -0.020 0.000 0.853 172 N CB -0.206 38.159 38.487 -0.203 0.000 1.008 172 N HN 0.430 nan 8.380 nan 0.000 0.424 173 R N -1.291 119.240 120.500 0.052 0.000 2.096 173 R HA -0.055 4.285 4.340 0.000 0.000 0.235 173 R C 1.920 178.180 176.300 -0.066 0.000 1.127 173 R CA 1.318 57.400 56.100 -0.030 0.000 0.968 173 R CB -0.411 29.832 30.300 -0.096 0.000 0.861 173 R HN 0.288 nan 8.270 nan 0.000 0.440 174 F N -0.057 119.913 119.950 0.033 0.000 2.206 174 F HA -0.122 4.405 4.527 0.000 0.000 0.298 174 F C 2.333 178.161 175.800 0.047 0.000 1.090 174 F CA 0.798 58.820 58.000 0.037 0.000 1.323 174 F CB -0.235 38.785 39.000 0.033 0.000 1.028 174 F HN -0.235 nan 8.300 nan 0.000 0.492 175 V N -0.058 120.001 119.914 0.242 0.000 2.407 175 V HA -0.315 3.805 4.120 0.000 0.000 0.248 175 V C 2.583 178.750 176.094 0.122 0.000 1.055 175 V CA 1.650 64.051 62.300 0.168 0.000 1.049 175 V CB -1.330 30.622 31.823 0.214 0.000 0.662 175 V HN 0.357 nan 8.190 nan 0.000 0.455 176 A N 0.141 123.026 122.820 0.107 0.000 1.917 176 A HA -0.290 4.030 4.320 0.000 0.000 0.219 176 A C 2.377 179.992 177.584 0.052 0.000 1.182 176 A CA 2.182 54.259 52.037 0.066 0.000 0.633 176 A CB -0.533 18.485 19.000 0.031 0.000 0.819 176 A HN 0.534 nan 8.150 nan 0.000 0.448 177 R N -0.665 119.858 120.500 0.040 0.000 2.083 177 R HA -0.123 4.217 4.340 0.000 0.000 0.237 177 R C 2.135 178.483 176.300 0.081 0.000 1.137 177 R CA 1.452 57.575 56.100 0.038 0.000 0.951 177 R CB -0.293 30.021 30.300 0.024 0.000 0.851 177 R HN 0.534 nan 8.270 nan 0.000 0.434 178 E N 0.614 120.882 120.200 0.113 0.000 2.047 178 E HA -0.110 4.240 4.350 0.000 0.000 0.191 178 E C 2.037 178.766 176.600 0.215 0.000 0.987 178 E CA 1.281 57.773 56.400 0.152 0.000 0.799 178 E CB -0.342 29.439 29.700 0.135 0.000 0.752 178 E HN 0.324 nan 8.360 nan 0.000 0.449 179 A N 1.280 124.188 122.820 0.146 0.000 2.024 179 A HA -0.087 4.233 4.320 0.000 0.000 0.220 179 A C 2.433 180.133 177.584 0.194 0.000 1.164 179 A CA 1.786 53.908 52.037 0.141 0.000 0.643 179 A CB -1.016 18.015 19.000 0.051 0.000 0.806 179 A HN 0.327 nan 8.150 nan 0.000 0.451 180 G N -0.261 108.617 108.800 0.129 0.000 2.443 180 G HA2 -0.186 3.775 3.960 0.000 0.000 0.219 180 G HA3 -0.186 3.775 3.960 0.000 0.000 0.219 180 G C 1.511 176.453 174.900 0.071 0.000 1.131 180 G CA 0.923 46.074 45.100 0.084 0.000 0.775 180 G HN 0.614 nan 8.290 nan 0.000 0.547 181 K N -0.639 119.802 120.400 0.069 0.000 2.442 181 K HA 0.014 4.334 4.320 0.000 0.000 0.198 181 K C 0.817 177.286 176.600 -0.218 0.000 1.042 181 K CA 0.581 56.812 56.287 -0.094 0.000 0.958 181 K CB -0.039 32.351 32.500 -0.183 0.000 0.766 181 K HN 0.505 nan 8.250 nan 0.000 0.474 182 Y N -0.499 119.799 120.300 -0.003 0.000 2.531 182 Y HA 0.249 4.799 4.550 0.000 0.000 0.249 182 Y C 1.116 177.012 175.900 -0.008 0.000 1.168 182 Y CA -0.338 57.758 58.100 -0.006 0.000 1.226 182 Y CB 0.824 39.279 38.460 -0.007 0.000 1.177 182 Y HN 0.098 nan 8.280 nan 0.000 0.527 183 G N 0.982 109.850 108.800 0.114 0.000 2.221 183 G HA2 -0.233 3.727 3.960 0.000 0.000 0.265 183 G HA3 -0.233 3.727 3.960 0.000 0.000 0.265 183 G C -0.482 174.458 174.900 0.066 0.000 1.041 183 G CA 0.366 45.505 45.100 0.065 0.000 0.807 183 G HN 0.163 nan 8.290 nan 0.000 0.502 184 V N 0.128 120.094 119.914 0.087 0.000 2.604 184 V HA 0.607 4.727 4.120 0.000 0.000 0.305 184 V C 0.686 176.807 176.094 0.045 0.000 1.043 184 V CA -1.077 61.255 62.300 0.053 0.000 0.888 184 V CB 1.751 33.595 31.823 0.034 0.000 0.995 184 V HN 0.455 nan 8.190 nan 0.000 0.429 185 R N 1.835 122.355 120.500 0.033 0.000 2.532 185 R HA 0.735 5.075 4.340 0.000 0.000 0.272 185 R C -0.342 175.989 176.300 0.051 0.000 1.032 185 R CA -0.417 55.707 56.100 0.039 0.000 1.089 185 R CB 1.493 31.813 30.300 0.033 0.000 1.098 185 R HN 0.646 nan 8.270 nan 0.000 0.526 186 S N 1.157 116.899 115.700 0.070 0.000 2.619 186 S HA 0.464 4.934 4.470 0.000 0.000 0.280 186 S C -1.400 173.265 174.600 0.109 0.000 1.150 186 S CA -0.775 57.500 58.200 0.124 0.000 0.978 186 S CB 0.625 63.919 63.200 0.156 0.000 1.041 186 S HN 0.649 nan 8.310 nan 0.000 0.485 187 N N 2.488 121.261 118.700 0.122 0.000 2.710 187 N HA 0.487 5.227 4.740 0.000 0.000 0.257 187 N C -2.047 173.468 175.510 0.009 0.000 1.327 187 N CA -0.614 52.458 53.050 0.038 0.000 0.861 187 N CB 1.409 39.913 38.487 0.029 0.000 1.532 187 N HN 0.379 nan 8.380 nan 0.000 0.499 188 L N 0.857 122.034 121.223 -0.076 0.000 2.333 188 L HA 0.591 4.931 4.340 0.000 0.000 0.269 188 L C -0.376 176.426 176.870 -0.113 0.000 1.010 188 L CA -0.888 53.882 54.840 -0.116 0.000 0.818 188 L CB 1.848 43.788 42.059 -0.197 0.000 1.306 188 L HN 0.285 nan 8.230 nan 0.000 0.430 189 V N 1.923 121.790 119.914 -0.079 0.000 2.384 189 V HA 0.684 4.804 4.120 0.000 0.000 0.287 189 V C 0.015 176.038 176.094 -0.120 0.000 1.020 189 V CA -0.899 61.348 62.300 -0.089 0.000 0.850 189 V CB 1.474 33.300 31.823 0.005 0.000 0.987 189 V HN 0.840 nan 8.190 nan 0.000 0.436 190 A N 4.655 127.312 122.820 -0.271 0.000 2.316 190 A HA 0.805 5.125 4.320 0.000 0.000 0.311 190 A C 0.442 178.006 177.584 -0.034 0.000 1.339 190 A CA -0.048 51.856 52.037 -0.223 0.000 0.960 190 A CB 0.283 18.946 19.000 -0.562 0.000 1.152 190 A HN 1.168 nan 8.150 nan 0.000 0.547 191 A N 2.580 125.440 122.820 0.066 0.000 2.295 191 A HA 0.752 5.072 4.320 0.000 0.000 0.318 191 A C 0.849 178.447 177.584 0.022 0.000 1.134 191 A CA 0.078 52.175 52.037 0.101 0.000 0.827 191 A CB 0.442 19.536 19.000 0.157 0.000 1.136 191 A HN 1.421 nan 8.150 nan 0.000 0.493 192 G N 0.396 108.999 108.800 -0.328 0.000 2.651 192 G HA2 0.502 4.462 3.960 0.000 0.000 0.260 192 G HA3 0.502 4.462 3.960 0.000 0.000 0.260 192 G C -2.469 172.131 174.900 -0.500 0.000 1.216 192 G CA -1.133 43.335 45.100 -1.053 0.000 0.913 192 G HN 0.592 nan 8.290 nan 0.000 0.535 193 P HA 0.268 nan 4.420 nan 0.000 0.271 193 P C -0.781 176.553 177.300 0.057 0.000 1.216 193 P CA -0.021 62.866 63.100 -0.355 0.000 0.776 193 P CB 1.298 32.710 31.700 -0.480 0.000 0.881 194 I N 2.953 123.516 120.570 -0.012 0.000 2.500 194 I HA 0.203 4.373 4.170 0.000 0.000 0.286 194 I C 0.798 176.904 176.117 -0.019 0.000 1.063 194 I CA -0.967 60.348 61.300 0.025 0.000 1.062 194 I CB 1.500 39.528 38.000 0.046 0.000 1.223 194 I HN 0.256 nan 8.210 nan 0.000 0.435 195 R N 4.308 124.796 120.500 -0.021 0.000 3.716 195 R HA 0.027 4.367 4.340 0.000 0.000 0.303 195 R C -0.175 176.121 176.300 -0.005 0.000 0.831 195 R CA 0.383 56.472 56.100 -0.019 0.000 0.969 195 R CB -0.721 29.567 30.300 -0.021 0.000 0.957 195 R HN 0.581 nan 8.270 nan 0.000 0.374 206 A N 0.272 123.099 122.820 0.011 0.000 2.066 206 A HA 0.357 4.677 4.320 0.000 0.000 0.218 206 A C 1.782 179.373 177.584 0.013 0.000 1.157 206 A CA 1.233 53.276 52.037 0.011 0.000 0.670 206 A CB -0.114 18.892 19.000 0.010 0.000 0.804 206 A HN 0.396 nan 8.150 nan 0.000 0.453 207 L N -1.431 119.801 121.223 0.015 0.000 2.640 207 L HA 0.443 4.783 4.340 0.000 0.000 0.230 207 L C 1.088 177.969 176.870 0.018 0.000 1.123 207 L CA 0.658 55.509 54.840 0.017 0.000 0.900 207 L CB -0.867 41.204 42.059 0.019 0.000 1.146 207 L HN 0.552 nan 8.230 nan 0.000 0.484 208 G N -0.675 108.134 108.800 0.016 0.000 2.525 208 G HA2 -0.162 3.798 3.960 0.000 0.000 0.685 208 G HA3 -0.162 3.798 3.960 0.000 0.000 0.685 208 G C 0.482 175.392 174.900 0.016 0.000 1.290 208 G CA -0.218 44.891 45.100 0.016 0.000 0.915 208 G HN 0.044 nan 8.290 nan 0.000 0.548 209 E N 0.176 120.385 120.200 0.016 0.000 2.070 209 E HA -0.217 4.133 4.350 0.000 0.000 0.197 209 E C 2.322 178.933 176.600 0.018 0.000 1.004 209 E CA 2.156 58.565 56.400 0.016 0.000 0.805 209 E CB -0.061 29.648 29.700 0.014 0.000 0.744 209 E HN 0.612 nan 8.360 nan 0.000 0.451 210 E N 0.918 121.130 120.200 0.019 0.000 2.023 210 E HA -0.191 4.159 4.350 0.000 0.000 0.196 210 E C 1.924 178.538 176.600 0.023 0.000 1.003 210 E CA 1.408 57.821 56.400 0.021 0.000 0.809 210 E CB -0.512 29.200 29.700 0.021 0.000 0.755 210 E HN 0.284 nan 8.360 nan 0.000 0.449 211 A N 0.990 123.824 122.820 0.024 0.000 1.930 211 A HA 0.011 4.331 4.320 0.000 0.000 0.217 211 A C 2.485 180.083 177.584 0.024 0.000 1.175 211 A CA 1.582 53.635 52.037 0.026 0.000 0.627 211 A CB -1.307 17.708 19.000 0.025 0.000 0.815 211 A HN 0.341 nan 8.150 nan 0.000 0.443 212 G N -0.611 108.201 108.800 0.021 0.000 2.450 212 G HA2 0.008 3.968 3.960 0.000 0.000 0.220 212 G HA3 0.008 3.968 3.960 0.000 0.000 0.220 212 G C 1.574 176.488 174.900 0.024 0.000 1.130 212 G CA 1.406 46.518 45.100 0.020 0.000 0.760 212 G HN 0.769 nan 8.290 nan 0.000 0.557 213 A N -0.628 122.207 122.820 0.024 0.000 1.911 213 A HA 0.201 4.521 4.320 0.000 0.000 0.212 213 A C 2.251 179.855 177.584 0.033 0.000 1.189 213 A CA 1.800 53.853 52.037 0.027 0.000 0.639 213 A CB -0.205 18.809 19.000 0.023 0.000 0.839 213 A HN 0.326 nan 8.150 nan 0.000 0.449 214 Q N 0.327 120.147 119.800 0.033 0.000 1.969 214 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 214 Q C 1.861 177.891 176.000 0.050 0.000 0.978 214 Q CA 1.692 57.519 55.803 0.040 0.000 0.830 214 Q CB -0.467 28.294 28.738 0.038 0.000 0.896 214 Q HN 0.635 nan 8.270 nan 0.000 0.431 215 I N 0.620 121.216 120.570 0.044 0.000 2.087 215 I HA -0.413 3.758 4.170 0.000 0.000 0.240 215 I C 2.577 178.727 176.117 0.054 0.000 1.054 215 I CA 2.030 63.355 61.300 0.042 0.000 1.311 215 I CB -0.601 37.411 38.000 0.020 0.000 1.024 215 I HN 0.436 nan 8.210 nan 0.000 0.402 216 Q N 0.829 120.657 119.800 0.046 0.000 2.173 216 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 216 Q C 2.277 178.321 176.000 0.073 0.000 0.989 216 Q CA 2.049 57.885 55.803 0.054 0.000 0.872 216 Q CB -0.240 28.523 28.738 0.042 0.000 0.909 216 Q HN 0.470 nan 8.270 nan 0.000 0.420 217 L N 0.974 122.239 121.223 0.069 0.000 2.046 217 L HA -0.155 4.185 4.340 0.000 0.000 0.208 217 L C 2.227 179.167 176.870 0.115 0.000 1.077 217 L CA 1.902 56.787 54.840 0.076 0.000 0.747 217 L CB -0.813 41.281 42.059 0.058 0.000 0.896 217 L HN 0.533 nan 8.230 nan 0.000 0.432 218 L N -1.014 120.293 121.223 0.141 0.000 2.079 218 L HA -0.209 4.131 4.340 0.000 0.000 0.210 218 L C 2.180 179.227 176.870 0.295 0.000 1.081 218 L CA 1.800 56.784 54.840 0.240 0.000 0.752 218 L CB -0.518 41.683 42.059 0.236 0.000 0.896 218 L HN 0.398 nan 8.230 nan 0.000 0.433 219 E N -0.011 120.305 120.200 0.193 0.000 2.072 219 E HA -0.253 4.097 4.350 0.000 0.000 0.191 219 E C 2.065 178.806 176.600 0.234 0.000 0.985 219 E CA 1.486 58.004 56.400 0.197 0.000 0.801 219 E CB -0.137 29.633 29.700 0.116 0.000 0.750 219 E HN 0.640 nan 8.360 nan 0.000 0.452 220 E N 0.269 120.572 120.200 0.172 0.000 2.046 220 E HA -0.095 4.255 4.350 0.000 0.000 0.190 220 E C 2.205 178.899 176.600 0.156 0.000 0.982 220 E CA 0.922 57.408 56.400 0.142 0.000 0.800 220 E CB -0.108 29.648 29.700 0.094 0.000 0.756 220 E HN 0.279 nan 8.360 nan 0.000 0.449 221 G N 0.598 109.491 108.800 0.154 0.000 2.422 221 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 221 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 221 G C 1.223 176.185 174.900 0.103 0.000 1.140 221 G CA 0.275 45.434 45.100 0.099 0.000 0.775 221 G HN 0.323 nan 8.290 nan 0.000 0.545 222 W N 1.208 122.529 121.300 0.035 0.000 2.381 222 W HA -0.067 4.593 4.660 0.000 0.000 0.301 222 W C 2.034 178.607 176.519 0.090 0.000 1.205 222 W CA 1.692 59.045 57.345 0.014 0.000 1.285 222 W CB -0.284 29.168 29.460 -0.014 0.000 1.133 222 W HN 0.340 nan 8.180 nan 0.000 0.521 223 D N -0.439 120.217 120.400 0.428 0.000 2.144 223 D HA -0.200 4.440 4.640 0.000 0.000 0.200 223 D C 2.155 178.564 176.300 0.182 0.000 0.978 223 D CA 1.637 55.840 54.000 0.337 0.000 0.833 223 D CB -0.050 40.904 40.800 0.257 0.000 0.961 223 D HN 0.200 nan 8.370 nan 0.000 0.470 224 Q N -0.364 119.507 119.800 0.117 0.000 1.969 224 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 224 Q C 2.452 178.450 176.000 -0.004 0.000 0.978 224 Q CA 0.892 56.724 55.803 0.048 0.000 0.830 224 Q CB -0.070 28.685 28.738 0.029 0.000 0.896 224 Q HN 0.139 nan 8.270 nan 0.000 0.431 225 R N 0.864 121.324 120.500 -0.066 0.000 2.113 225 R HA -0.101 4.239 4.340 0.000 0.000 0.244 225 R C 0.649 176.880 176.300 -0.114 0.000 1.142 225 R CA 0.930 56.943 56.100 -0.145 0.000 0.953 225 R CB -0.603 29.521 30.300 -0.293 0.000 0.860 225 R HN 0.184 nan 8.270 nan 0.000 0.438 226 A N 1.662 124.446 122.820 -0.060 0.000 2.553 226 A HA 0.051 4.371 4.320 0.000 0.000 0.258 226 A C -1.664 175.941 177.584 0.036 0.000 1.069 226 A CA -0.920 51.132 52.037 0.025 0.000 0.767 226 A CB 0.030 19.157 19.000 0.211 0.000 0.997 226 A HN 0.100 nan 8.150 nan 0.000 0.512 227 P HA -0.201 nan 4.420 nan 0.000 0.216 227 P C 1.146 178.471 177.300 0.043 0.000 1.153 227 P CA 1.634 64.740 63.100 0.009 0.000 0.858 227 P CB -0.066 31.627 31.700 -0.010 0.000 0.789 228 I N -5.788 114.827 120.570 0.075 0.000 3.875 228 I HA 0.436 4.606 4.170 0.000 0.000 0.329 228 I C 0.646 176.834 176.117 0.118 0.000 1.295 228 I CA -0.061 61.292 61.300 0.087 0.000 1.129 228 I CB -0.628 37.429 38.000 0.095 0.000 1.008 228 I HN -0.022 nan 8.210 nan 0.000 0.413 229 G N 1.257 110.150 108.800 0.156 0.000 2.730 229 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 229 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 229 G C -1.416 173.693 174.900 0.349 0.000 1.343 229 G CA -0.191 45.026 45.100 0.195 0.000 0.826 229 G HN 0.503 nan 8.290 nan 0.000 0.582 230 W N 1.995 123.367 121.300 0.119 0.000 3.211 230 W HA 0.554 5.214 4.660 0.000 0.000 0.335 230 W C -1.370 175.192 176.519 0.071 0.000 1.113 230 W CA -0.839 56.586 57.345 0.133 0.000 1.235 230 W CB 2.036 31.665 29.460 0.281 0.000 1.365 230 W HN 0.759 nan 8.180 nan 0.000 0.476 231 N N 5.333 123.513 118.700 -0.866 0.000 2.518 231 N HA 0.243 4.983 4.740 0.000 0.000 0.254 231 N C 0.802 175.871 175.510 -0.736 0.000 0.979 231 N CA -0.195 52.506 53.050 -0.581 0.000 0.930 231 N CB 1.056 39.319 38.487 -0.374 0.000 1.152 231 N HN 0.477 nan 8.380 nan 0.000 0.505 232 M N 1.722 121.106 119.600 -0.361 0.000 2.446 232 M HA -0.092 4.388 4.480 0.000 0.000 0.263 232 M C 0.698 176.904 176.300 -0.157 0.000 1.066 232 M CA 1.252 56.461 55.300 -0.152 0.000 1.087 232 M CB -0.023 32.581 32.600 0.005 0.000 1.406 232 M HN 0.415 nan 8.290 nan 0.000 0.459 233 K N -0.273 120.018 120.400 -0.182 0.000 2.387 233 K HA 0.031 4.351 4.320 0.000 0.000 0.198 233 K C -0.328 176.167 176.600 -0.175 0.000 1.022 233 K CA 0.042 56.249 56.287 -0.133 0.000 1.128 233 K CB 0.292 32.737 32.500 -0.092 0.000 0.853 233 K HN 0.002 nan 8.250 nan 0.000 0.523 234 D N -0.157 120.082 120.400 -0.269 0.000 2.440 234 D HA 0.250 4.890 4.640 0.000 0.000 0.252 234 D C 0.163 176.262 176.300 -0.336 0.000 1.180 234 D CA -0.362 53.465 54.000 -0.288 0.000 0.894 234 D CB 1.431 42.067 40.800 -0.273 0.000 1.111 234 D HN 0.040 nan 8.370 nan 0.000 0.544 235 A N 2.586 125.170 122.820 -0.394 0.000 2.119 235 A HA -0.023 4.297 4.320 0.000 0.000 0.216 235 A C 1.937 179.378 177.584 -0.238 0.000 1.152 235 A CA 1.029 52.850 52.037 -0.360 0.000 0.708 235 A CB -0.223 18.384 19.000 -0.654 0.000 0.805 235 A HN 0.564 nan 8.150 nan 0.000 0.460 236 T N 1.180 115.598 114.554 -0.226 0.000 2.652 236 T HA -0.102 4.248 4.350 0.000 0.000 0.267 236 T C -0.159 174.524 174.700 -0.029 0.000 1.039 236 T CA 1.975 64.026 62.100 -0.081 0.000 1.153 236 T CB -1.152 67.687 68.868 -0.048 0.000 0.863 236 T HN 0.374 nan 8.240 nan 0.000 0.428 237 P HA -0.076 nan 4.420 nan 0.000 0.216 237 P C 1.595 178.946 177.300 0.083 0.000 1.154 237 P CA 0.764 63.874 63.100 0.017 0.000 0.865 237 P CB -0.223 31.471 31.700 -0.009 0.000 0.789 238 V N -0.304 119.667 119.914 0.095 0.000 2.379 238 V HA -0.197 3.923 4.120 0.000 0.000 0.245 238 V C 2.460 178.612 176.094 0.096 0.000 1.044 238 V CA 2.022 64.400 62.300 0.131 0.000 1.036 238 V CB -1.700 30.218 31.823 0.158 0.000 0.664 238 V HN 0.101 nan 8.190 nan 0.000 0.453 239 A N -0.007 122.858 122.820 0.075 0.000 1.902 239 A HA -0.261 4.059 4.320 0.000 0.000 0.217 239 A C 2.280 179.906 177.584 0.070 0.000 1.181 239 A CA 2.113 54.200 52.037 0.083 0.000 0.623 239 A CB -0.440 18.619 19.000 0.099 0.000 0.818 239 A HN 0.534 nan 8.150 nan 0.000 0.443 240 K N -0.888 119.548 120.400 0.060 0.000 2.057 240 K HA -0.089 4.231 4.320 0.000 0.000 0.207 240 K C 2.111 178.749 176.600 0.064 0.000 1.049 240 K CA 1.794 58.112 56.287 0.053 0.000 0.931 240 K CB -0.362 32.163 32.500 0.042 0.000 0.714 240 K HN 0.496 nan 8.250 nan 0.000 0.440 241 T N 0.787 115.387 114.554 0.077 0.000 2.708 241 T HA -0.117 4.233 4.350 0.000 0.000 0.266 241 T C 1.981 176.728 174.700 0.079 0.000 1.037 241 T CA 1.221 63.372 62.100 0.084 0.000 1.146 241 T CB -0.241 68.687 68.868 0.100 0.000 0.865 241 T HN -0.066 nan 8.240 nan 0.000 0.435 242 V N 1.112 121.074 119.914 0.079 0.000 2.287 242 V HA -0.247 3.873 4.120 0.000 0.000 0.248 242 V C 2.877 179.015 176.094 0.074 0.000 1.053 242 V CA 1.573 63.919 62.300 0.077 0.000 1.027 242 V CB -0.840 31.032 31.823 0.081 0.000 0.646 242 V HN 0.618 nan 8.190 nan 0.000 0.447 243 C N 0.087 119.429 119.300 0.069 0.000 2.413 243 C HA -0.147 4.313 4.460 0.000 0.000 0.276 243 C C 3.093 178.134 174.990 0.084 0.000 1.248 243 C CA 0.751 59.809 59.018 0.067 0.000 1.742 243 C CB -1.469 26.304 27.740 0.055 0.000 2.017 243 C HN 0.654 nan 8.230 nan 0.000 0.481 244 A N -0.126 122.746 122.820 0.087 0.000 1.948 244 A HA -0.170 4.150 4.320 0.000 0.000 0.220 244 A C 1.939 179.597 177.584 0.123 0.000 1.177 244 A CA 1.697 53.801 52.037 0.111 0.000 0.636 244 A CB -0.499 18.558 19.000 0.096 0.000 0.815 244 A HN 0.481 nan 8.150 nan 0.000 0.449 245 L N -0.952 120.329 121.223 0.096 0.000 2.240 245 L HA 0.106 4.446 4.340 0.000 0.000 0.211 245 L C 2.196 179.112 176.870 0.076 0.000 1.106 245 L CA 1.105 55.995 54.840 0.084 0.000 0.793 245 L CB -0.628 41.474 42.059 0.072 0.000 0.927 245 L HN 0.366 nan 8.230 nan 0.000 0.446 246 L N -1.460 119.809 121.223 0.077 0.000 2.313 246 L HA -0.031 4.310 4.340 0.000 0.000 0.214 246 L C 1.804 178.715 176.870 0.068 0.000 1.119 246 L CA 0.314 55.192 54.840 0.064 0.000 0.809 246 L CB -0.353 41.741 42.059 0.058 0.000 0.933 246 L HN 0.324 nan 8.230 nan 0.000 0.449 247 S N -1.039 114.723 115.700 0.102 0.000 2.484 247 S HA 0.045 4.515 4.470 0.000 0.000 0.256 247 S C 0.619 175.260 174.600 0.069 0.000 1.223 247 S CA -0.204 58.076 58.200 0.133 0.000 1.002 247 S CB 0.446 63.809 63.200 0.271 0.000 1.043 247 S HN 0.098 nan 8.310 nan 0.000 0.517 248 D N -1.128 119.274 120.400 0.005 0.000 2.398 248 D HA 0.199 4.839 4.640 0.000 0.000 0.210 248 D C -0.041 176.020 176.300 -0.397 0.000 1.094 248 D CA 0.121 53.981 54.000 -0.234 0.000 0.839 248 D CB -0.150 40.424 40.800 -0.377 0.000 0.963 248 D HN 0.619 nan 8.370 nan 0.000 0.506 249 W N 0.667 121.979 121.300 0.020 0.000 3.400 249 W HA 0.344 5.004 4.660 0.000 0.000 0.347 249 W C 0.320 176.853 176.519 0.024 0.000 1.218 249 W CA -0.035 57.322 57.345 0.021 0.000 1.837 249 W CB 0.220 29.693 29.460 0.022 0.000 1.067 249 W HN -0.180 nan 8.180 nan 0.000 0.701 250 L N 1.613 122.904 121.223 0.114 0.000 2.613 250 L HA 0.203 4.543 4.340 0.000 0.000 0.275 250 L C -1.670 175.218 176.870 0.031 0.000 1.453 250 L CA -0.902 53.989 54.840 0.084 0.000 0.725 250 L CB 1.150 43.267 42.059 0.097 0.000 1.013 250 L HN -0.266 nan 8.230 nan 0.000 0.520 251 P HA 0.044 nan 4.420 nan 0.000 0.245 251 P C 1.016 178.308 177.300 -0.012 0.000 1.206 251 P CA 0.477 63.559 63.100 -0.031 0.000 0.781 251 P CB 0.556 32.207 31.700 -0.081 0.000 0.994 252 A N -0.953 121.868 122.820 0.002 0.000 2.430 252 A HA 0.234 4.554 4.320 0.000 0.000 0.243 252 A C 0.836 178.429 177.584 0.014 0.000 1.254 252 A CA 0.211 52.251 52.037 0.005 0.000 0.914 252 A CB -0.400 18.604 19.000 0.006 0.000 0.998 252 A HN 0.191 nan 8.150 nan 0.000 0.515 253 T N -0.400 114.167 114.554 0.022 0.000 2.770 253 T HA 0.573 4.923 4.350 0.000 0.000 0.283 253 T C -0.570 174.145 174.700 0.025 0.000 0.988 253 T CA 0.152 62.268 62.100 0.026 0.000 0.957 253 T CB 0.986 69.876 68.868 0.037 0.000 0.930 253 T HN 0.241 nan 8.240 nan 0.000 0.443 254 T N 2.146 116.711 114.554 0.019 0.000 2.802 254 T HA 0.560 4.910 4.350 0.000 0.000 0.311 254 T C 0.794 175.500 174.700 0.010 0.000 1.405 254 T CA 0.654 62.767 62.100 0.022 0.000 1.016 254 T CB 0.714 69.597 68.868 0.025 0.000 1.352 254 T HN 1.642 nan 8.240 nan 0.000 0.498 255 G N 2.141 110.949 108.800 0.013 0.000 2.187 255 G HA2 -0.166 3.794 3.960 0.000 0.000 0.261 255 G HA3 -0.166 3.794 3.960 0.000 0.000 0.261 255 G C -0.108 174.781 174.900 -0.017 0.000 1.000 255 G CA 0.840 45.936 45.100 -0.006 0.000 0.718 255 G HN 0.845 nan 8.290 nan 0.000 0.519 256 D N -0.852 119.539 120.400 -0.015 0.000 2.553 256 D HA 0.734 5.374 4.640 0.000 0.000 0.249 256 D C 0.092 176.356 176.300 -0.059 0.000 1.062 256 D CA -0.688 53.300 54.000 -0.021 0.000 1.085 256 D CB 1.292 42.094 40.800 0.003 0.000 1.350 256 D HN 0.114 nan 8.370 nan 0.000 0.575 257 I N 1.895 122.416 120.570 -0.082 0.000 2.468 257 I HA 0.321 4.491 4.170 0.000 0.000 0.284 257 I C -0.585 175.374 176.117 -0.263 0.000 1.038 257 I CA -0.624 60.536 61.300 -0.233 0.000 1.083 257 I CB 1.721 39.504 38.000 -0.361 0.000 1.223 257 I HN 0.170 nan 8.210 nan 0.000 0.443 258 I N 6.010 126.450 120.570 -0.218 0.000 2.385 258 I HA 0.240 4.410 4.170 0.000 0.000 0.294 258 I C -0.802 175.176 176.117 -0.231 0.000 0.988 258 I CA -0.209 61.036 61.300 -0.091 0.000 1.265 258 I CB 0.809 38.821 38.000 0.019 0.000 1.388 258 I HN 0.290 nan 8.210 nan 0.000 0.480 259 Y N 4.926 125.229 120.300 0.005 0.000 2.369 259 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 259 Y C 0.362 176.317 175.900 0.091 0.000 0.961 259 Y CA -0.884 57.214 58.100 -0.003 0.000 1.186 259 Y CB 1.374 39.776 38.460 -0.097 0.000 1.139 259 Y HN 0.559 nan 8.280 nan 0.000 0.494 260 A N 3.095 126.029 122.820 0.190 0.000 2.838 260 A HA 0.367 4.687 4.320 0.000 0.000 0.337 260 A C 0.035 177.759 177.584 0.235 0.000 1.383 260 A CA -0.429 51.752 52.037 0.241 0.000 0.985 260 A CB -0.413 18.720 19.000 0.222 0.000 1.157 260 A HN 0.765 nan 8.150 nan 0.000 0.497 261 D N 0.662 121.184 120.400 0.204 0.000 2.594 261 D HA 0.182 4.822 4.640 0.000 0.000 0.256 261 D C 0.854 177.218 176.300 0.108 0.000 1.393 261 D CA 0.505 54.459 54.000 -0.075 0.000 0.797 261 D CB -0.465 40.443 40.800 0.180 0.000 1.110 261 D HN 1.064 nan 8.370 nan 0.000 0.495 262 G N 0.487 109.510 108.800 0.371 0.000 2.168 262 G HA2 -0.125 3.835 3.960 0.000 0.000 0.257 262 G HA3 -0.125 3.835 3.960 0.000 0.000 0.257 262 G C 1.266 176.276 174.900 0.183 0.000 0.997 262 G CA 0.710 46.046 45.100 0.393 0.000 0.708 262 G HN 1.455 nan 8.290 nan 0.000 0.520 263 G N -1.357 107.510 108.800 0.112 0.000 2.159 263 G HA2 0.071 4.031 3.960 0.000 0.000 0.256 263 G HA3 0.071 4.031 3.960 0.000 0.000 0.256 263 G C 1.725 176.512 174.900 -0.189 0.000 0.977 263 G CA 1.315 46.386 45.100 -0.047 0.000 0.652 263 G HN 2.074 nan 8.290 nan 0.000 0.531 264 A N 0.882 123.595 122.820 -0.177 0.000 1.859 264 A HA -0.056 4.264 4.320 0.000 0.000 0.217 264 A C 1.898 179.207 177.584 -0.459 0.000 1.198 264 A CA 2.533 54.308 52.037 -0.436 0.000 0.629 264 A CB -1.033 17.406 19.000 -0.935 0.000 0.830 264 A HN 1.869 nan 8.150 nan 0.000 0.446 265 H N -0.218 118.603 119.070 -0.414 0.000 2.539 265 H HA -0.053 4.503 4.556 0.000 0.000 0.292 265 H C 1.432 176.554 175.328 -0.344 0.000 1.069 265 H CA 1.910 57.714 56.048 -0.406 0.000 1.244 265 H CB -0.738 28.764 29.762 -0.435 0.000 1.365 265 H HN 0.470 nan 8.280 nan 0.000 0.575 266 T N -3.346 110.739 114.554 -0.780 0.000 3.086 266 T HA 0.128 4.478 4.350 0.000 0.000 0.250 266 T C 0.483 174.983 174.700 -0.332 0.000 1.074 266 T CA -0.498 61.253 62.100 -0.581 0.000 0.988 266 T CB 0.249 68.791 68.868 -0.542 0.000 0.988 266 T HN 0.229 nan 8.240 nan 0.000 0.530 267 Q N 0.541 120.160 119.800 -0.302 0.000 2.337 267 Q HA 0.481 4.821 4.340 0.000 0.000 0.266 267 Q C 0.232 176.107 176.000 -0.210 0.000 1.023 267 Q CA -0.690 54.981 55.803 -0.218 0.000 0.829 267 Q CB 2.448 31.070 28.738 -0.194 0.000 1.306 267 Q HN 0.116 nan 8.270 nan 0.000 0.449 268 L N 1.822 122.948 121.223 -0.161 0.000 2.162 268 L HA 0.178 4.518 4.340 0.000 0.000 0.205 268 L C 0.035 176.822 176.870 -0.138 0.000 1.086 268 L CA 1.499 56.252 54.840 -0.145 0.000 0.778 268 L CB 0.204 42.196 42.059 -0.111 0.000 0.928 268 L HN 0.568 nan 8.230 nan 0.000 0.446 269 L N 0.000 121.151 121.223 -0.119 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 269 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502