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 2r7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISKDEILEI FDKYNKDEIT IATLGSHTSL HILKGAKLEG FSTVCITMKG DATA SEQUENCE RDVPYKRFKV ADKFIYVDNF SDIKNEEIQE KLRELNSIVV PHGSFIAYCG DATA SEQUENCE LDNVENSFLV PMFGNRRILR WESERSLEGK LLREAGLRVP KKYESPEDID DATA SEQUENCE GTVIVKFPGA XXXRGYFIAS STEEFYKKAE DLKKRGILTD EDIANAHIEE DATA SEQUENCE YVVGTNFCIH YFYSPLKDEV ELLGMDKRYE SNIDGLVRIP AKDQLEMNIN DATA SEQUENCE PSYVITGNIP VVIRESLLPQ VFEMGDKLVA KAKELVPPGM IGPFCLQSLC DATA SEQUENCE NENLELVVFE MSARVDGGTN SFMNGGPYSF LYNGEPLSMG QRIAREIKMA DATA SEQUENCE LQLDMIDKII S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 I N 2.038 122.626 120.570 0.031 0.000 3.015 2 I HA -0.065 4.119 4.170 0.023 0.000 0.309 2 I C 0.973 177.098 176.117 0.014 0.000 1.229 2 I CA 1.107 62.423 61.300 0.027 0.000 1.430 2 I CB 0.336 38.362 38.000 0.044 0.000 1.347 2 I HN 0.908 nan 8.210 nan 0.000 0.544 3 S N 5.943 121.647 115.700 0.006 0.000 2.632 3 S HA 0.185 4.668 4.470 0.023 0.000 0.267 3 S C 1.285 175.879 174.600 -0.009 0.000 1.276 3 S CA -0.522 57.677 58.200 -0.002 0.000 0.998 3 S CB 1.229 64.427 63.200 -0.003 0.000 0.953 3 S HN 0.590 nan 8.310 nan 0.000 0.547 4 K N 0.993 121.383 120.400 -0.017 0.000 2.001 4 K HA -0.088 4.245 4.320 0.023 0.000 0.208 4 K C 1.317 177.904 176.600 -0.022 0.000 1.048 4 K CA 1.711 57.982 56.287 -0.026 0.000 0.932 4 K CB -0.363 32.118 32.500 -0.032 0.000 0.715 4 K HN 0.619 nan 8.250 nan 0.000 0.437 5 D N 0.818 121.210 120.400 -0.015 0.000 2.149 5 D HA -0.180 4.474 4.640 0.023 0.000 0.198 5 D C 1.686 177.980 176.300 -0.009 0.000 0.990 5 D CA 1.026 55.021 54.000 -0.009 0.000 0.839 5 D CB -0.181 40.615 40.800 -0.006 0.000 0.948 5 D HN 0.316 nan 8.370 nan 0.000 0.460 6 E N -0.427 119.767 120.200 -0.010 0.000 2.209 6 E HA -0.145 4.219 4.350 0.023 0.000 0.196 6 E C 1.652 178.240 176.600 -0.020 0.000 0.993 6 E CA 0.539 56.932 56.400 -0.011 0.000 0.819 6 E CB 0.201 29.897 29.700 -0.006 0.000 0.745 6 E HN 0.143 nan 8.360 nan 0.000 0.477 7 I N 0.103 120.659 120.570 -0.024 0.000 2.729 7 I HA -0.112 4.071 4.170 0.023 0.000 0.256 7 I C 2.169 178.266 176.117 -0.033 0.000 1.115 7 I CA 0.562 61.839 61.300 -0.038 0.000 1.446 7 I CB -0.735 37.240 38.000 -0.042 0.000 1.176 7 I HN 0.209 nan 8.210 nan 0.000 0.446 8 L N 0.601 121.814 121.223 -0.017 0.000 2.042 8 L HA -0.214 4.139 4.340 0.023 0.000 0.210 8 L C 2.192 179.092 176.870 0.051 0.000 1.076 8 L CA 1.541 56.397 54.840 0.027 0.000 0.749 8 L CB -0.474 41.595 42.059 0.016 0.000 0.893 8 L HN 0.296 nan 8.230 nan 0.000 0.432 9 E N -0.300 119.906 120.200 0.010 0.000 2.427 9 E HA -0.100 4.264 4.350 0.023 0.000 0.196 9 E C 2.135 178.718 176.600 -0.028 0.000 1.028 9 E CA 0.536 56.934 56.400 -0.002 0.000 0.864 9 E CB 0.178 29.875 29.700 -0.004 0.000 0.813 9 E HN 0.558 nan 8.360 nan 0.000 0.514 10 I N -0.087 120.452 120.570 -0.053 0.000 2.703 10 I HA -0.137 4.047 4.170 0.023 0.000 0.259 10 I C 1.921 177.872 176.117 -0.278 0.000 1.151 10 I CA 0.430 61.664 61.300 -0.111 0.000 1.470 10 I CB 0.055 37.990 38.000 -0.109 0.000 1.112 10 I HN 0.080 nan 8.210 nan 0.000 0.437 11 F N 1.747 121.427 119.950 -0.450 0.000 2.407 11 F HA -0.165 4.375 4.527 0.022 0.000 0.299 11 F C 1.864 177.519 175.800 -0.242 0.000 1.097 11 F CA 1.208 58.834 58.000 -0.623 0.000 1.422 11 F CB -0.003 38.774 39.000 -0.372 0.000 1.067 11 F HN 0.050 nan 8.300 nan 0.000 0.539 12 D N 0.323 120.636 120.400 -0.145 0.000 2.269 12 D HA -0.095 4.558 4.640 0.023 0.000 0.208 12 D C 1.663 177.893 176.300 -0.116 0.000 0.963 12 D CA 0.794 54.719 54.000 -0.124 0.000 0.864 12 D CB -0.117 40.669 40.800 -0.024 0.000 0.936 12 D HN 0.238 nan 8.370 nan 0.000 0.505 13 K N 0.129 120.481 120.400 -0.079 0.000 2.444 13 K HA 0.020 4.353 4.320 0.023 0.000 0.193 13 K C 0.094 176.748 176.600 0.090 0.000 1.024 13 K CA -0.218 56.070 56.287 0.002 0.000 1.077 13 K CB -0.207 32.309 32.500 0.027 0.000 0.833 13 K HN 0.156 nan 8.250 nan 0.000 0.517 14 Y N 1.809 121.974 120.300 -0.226 0.000 2.309 14 Y HA 0.076 4.640 4.550 0.022 0.000 0.327 14 Y C 0.998 176.762 175.900 -0.226 0.000 1.172 14 Y CA -1.704 56.246 58.100 -0.249 0.000 1.280 14 Y CB 0.309 38.506 38.460 -0.439 0.000 1.234 14 Y HN -0.015 nan 8.280 nan 0.000 0.512 15 N N 3.923 122.586 118.700 -0.062 0.000 2.400 15 N HA -0.061 4.692 4.740 0.023 0.000 0.278 15 N C 0.490 175.957 175.510 -0.071 0.000 1.247 15 N CA 0.187 53.194 53.050 -0.073 0.000 0.970 15 N CB 0.371 38.810 38.487 -0.078 0.000 1.312 15 N HN 0.444 nan 8.380 nan 0.000 0.488 16 K N 1.706 122.063 120.400 -0.072 0.000 2.574 16 K HA -0.047 4.286 4.320 0.023 0.000 0.193 16 K C -0.027 176.575 176.600 0.003 0.000 1.035 16 K CA 0.525 56.787 56.287 -0.041 0.000 0.982 16 K CB 0.472 32.945 32.500 -0.044 0.000 0.795 16 K HN 0.536 nan 8.250 nan 0.000 0.491 17 D N 0.759 121.150 120.400 -0.016 0.000 2.367 17 D HA -0.005 4.649 4.640 0.023 0.000 0.207 17 D C 0.311 176.599 176.300 -0.019 0.000 1.034 17 D CA 0.397 54.388 54.000 -0.016 0.000 0.861 17 D CB 0.523 41.308 40.800 -0.024 0.000 0.943 17 D HN 0.336 nan 8.370 nan 0.000 0.515 18 E N 0.431 120.619 120.200 -0.020 0.000 2.995 18 E HA 0.228 4.592 4.350 0.023 0.000 0.203 18 E C 0.004 176.601 176.600 -0.004 0.000 0.980 18 E CA -0.187 56.198 56.400 -0.024 0.000 1.172 18 E CB 1.250 30.920 29.700 -0.050 0.000 1.088 18 E HN 0.127 nan 8.360 nan 0.000 0.463 19 I N 2.699 123.311 120.570 0.069 0.000 2.517 19 I HA -0.012 4.171 4.170 0.023 0.000 0.285 19 I C 0.930 177.191 176.117 0.239 0.000 1.106 19 I CA 0.438 61.835 61.300 0.161 0.000 1.402 19 I CB 0.606 38.795 38.000 0.314 0.000 1.399 19 I HN 0.076 nan 8.210 nan 0.000 0.535 20 T N 4.563 119.197 114.554 0.133 0.000 2.948 20 T HA 0.687 5.051 4.350 0.023 0.000 0.285 20 T C -0.284 174.422 174.700 0.010 0.000 1.019 20 T CA -0.825 61.343 62.100 0.114 0.000 1.013 20 T CB 1.802 70.680 68.868 0.017 0.000 1.117 20 T HN 0.288 nan 8.240 nan 0.000 0.533 21 I N 1.218 121.734 120.570 -0.090 0.000 2.378 21 I HA 0.624 4.807 4.170 0.023 0.000 0.291 21 I C 0.076 176.108 176.117 -0.143 0.000 0.992 21 I CA -1.000 60.178 61.300 -0.204 0.000 1.154 21 I CB 1.547 39.305 38.000 -0.403 0.000 1.315 21 I HN 0.965 nan 8.210 nan 0.000 0.448 22 A N 4.288 127.028 122.820 -0.134 0.000 2.380 22 A HA 0.934 5.268 4.320 0.023 0.000 0.315 22 A C -0.530 176.938 177.584 -0.194 0.000 1.101 22 A CA -0.514 51.441 52.037 -0.136 0.000 0.771 22 A CB 2.200 21.147 19.000 -0.088 0.000 1.287 22 A HN 0.591 nan 8.150 nan 0.000 0.436 23 T N -0.185 114.244 114.554 -0.210 0.000 2.786 23 T HA 0.447 4.810 4.350 0.023 0.000 0.316 23 T C -1.750 172.806 174.700 -0.239 0.000 1.503 23 T CA -0.408 61.523 62.100 -0.282 0.000 1.019 23 T CB 0.893 69.644 68.868 -0.194 0.000 1.415 23 T HN 1.291 nan 8.240 nan 0.000 0.496 24 L N 2.450 123.524 121.223 -0.249 0.000 2.380 24 L HA 0.711 5.065 4.340 0.023 0.000 0.273 24 L C 0.984 177.744 176.870 -0.183 0.000 1.138 24 L CA 0.298 54.997 54.840 -0.235 0.000 0.832 24 L CB 0.566 42.513 42.059 -0.187 0.000 1.124 24 L HN 0.766 nan 8.230 nan 0.000 0.454 25 G N 3.342 111.872 108.800 -0.449 0.000 2.852 25 G HA2 0.407 4.380 3.960 0.023 0.000 0.280 25 G HA3 0.407 4.380 3.960 0.023 0.000 0.280 25 G C -0.019 174.726 174.900 -0.258 0.000 0.731 25 G CA 0.590 45.285 45.100 -0.675 0.000 2.037 25 G HN 0.823 nan 8.290 nan 0.000 0.560 26 S N 0.337 116.032 115.700 -0.008 0.000 2.663 26 S HA 0.421 4.905 4.470 0.023 0.000 0.264 26 S C 0.339 174.902 174.600 -0.062 0.000 1.112 26 S CA 0.396 58.684 58.200 0.147 0.000 0.823 26 S CB 0.238 63.584 63.200 0.242 0.000 1.111 26 S HN 0.900 nan 8.310 nan 0.000 0.476 27 H N 0.015 119.010 119.070 -0.125 0.000 4.080 27 H HA -0.243 4.326 4.556 0.023 0.000 0.083 27 H C 0.556 175.754 175.328 -0.216 0.000 0.599 27 H CA 3.378 59.282 56.048 -0.241 0.000 1.322 27 H CB -1.778 27.647 29.762 -0.561 0.000 1.340 27 H HN 1.126 nan 8.280 nan 0.000 0.865 28 T N -0.891 113.494 114.554 -0.283 0.000 3.332 28 T HA 0.267 4.631 4.350 0.023 0.000 0.304 28 T C 1.394 175.876 174.700 -0.362 0.000 0.971 28 T CA 0.706 62.637 62.100 -0.282 0.000 0.954 28 T CB 0.036 68.797 68.868 -0.178 0.000 1.175 28 T HN 0.545 nan 8.240 nan 0.000 0.519 29 S N 1.612 117.216 115.700 -0.159 0.000 2.419 29 S HA 0.002 4.485 4.470 0.023 0.000 0.233 29 S C 1.864 176.445 174.600 -0.033 0.000 1.016 29 S CA 0.330 58.495 58.200 -0.059 0.000 0.974 29 S CB -0.821 62.386 63.200 0.011 0.000 0.786 29 S HN 0.505 nan 8.310 nan 0.000 0.492 30 L N 1.482 122.718 121.223 0.022 0.000 2.012 30 L HA -0.183 4.171 4.340 0.023 0.000 0.210 30 L C 2.846 179.684 176.870 -0.053 0.000 1.073 30 L CA 2.167 57.015 54.840 0.014 0.000 0.748 30 L CB -0.771 41.236 42.059 -0.087 0.000 0.891 30 L HN 0.683 nan 8.230 nan 0.000 0.431 31 H N -2.439 116.572 119.070 -0.098 0.000 2.547 31 H HA 0.097 4.666 4.556 0.022 0.000 0.272 31 H C 2.038 177.309 175.328 -0.096 0.000 0.971 31 H CA 0.256 56.231 56.048 -0.123 0.000 1.245 31 H CB -0.279 29.368 29.762 -0.190 0.000 1.440 31 H HN 0.178 nan 8.280 nan 0.000 0.540 32 I N 0.703 121.049 120.570 -0.373 0.000 2.226 32 I HA -0.239 3.944 4.170 0.023 0.000 0.245 32 I C 1.958 177.998 176.117 -0.129 0.000 1.100 32 I CA 1.340 62.510 61.300 -0.216 0.000 1.374 32 I CB -0.120 37.760 38.000 -0.201 0.000 1.057 32 I HN 0.292 nan 8.210 nan 0.000 0.413 33 L N -0.028 121.140 121.223 -0.092 0.000 2.068 33 L HA -0.146 4.207 4.340 0.023 0.000 0.204 33 L C 2.570 179.429 176.870 -0.019 0.000 1.076 33 L CA 0.873 55.682 54.840 -0.053 0.000 0.753 33 L CB -0.544 41.506 42.059 -0.016 0.000 0.910 33 L HN 0.102 nan 8.230 nan 0.000 0.439 34 K N 0.985 121.382 120.400 -0.004 0.000 2.032 34 K HA -0.130 4.204 4.320 0.023 0.000 0.209 34 K C 1.938 178.544 176.600 0.010 0.000 1.048 34 K CA 1.709 58.001 56.287 0.008 0.000 0.927 34 K CB -0.859 31.639 32.500 -0.003 0.000 0.712 34 K HN 0.219 nan 8.250 nan 0.000 0.441 35 G N -0.181 108.621 108.800 0.002 0.000 2.442 35 G HA2 -0.248 3.726 3.960 0.023 0.000 0.219 35 G HA3 -0.248 3.726 3.960 0.023 0.000 0.219 35 G C 1.620 176.528 174.900 0.014 0.000 1.141 35 G CA 1.116 46.216 45.100 0.001 0.000 0.763 35 G HN 0.464 nan 8.290 nan 0.000 0.554 36 A N 0.888 123.703 122.820 -0.008 0.000 1.877 36 A HA -0.009 4.325 4.320 0.023 0.000 0.216 36 A C 2.383 180.073 177.584 0.176 0.000 1.186 36 A CA 1.919 53.983 52.037 0.044 0.000 0.620 36 A CB -0.336 18.618 19.000 -0.077 0.000 0.822 36 A HN 0.236 nan 8.150 nan 0.000 0.443 37 K N -0.229 120.225 120.400 0.090 0.000 2.063 37 K HA -0.098 4.236 4.320 0.023 0.000 0.208 37 K C 1.891 178.530 176.600 0.064 0.000 1.048 37 K CA 1.308 57.641 56.287 0.076 0.000 0.928 37 K CB -0.659 31.868 32.500 0.044 0.000 0.713 37 K HN 0.539 nan 8.250 nan 0.000 0.442 38 L N 1.169 122.424 121.223 0.054 0.000 2.191 38 L HA -0.138 4.215 4.340 0.023 0.000 0.212 38 L C 1.869 178.762 176.870 0.039 0.000 1.103 38 L CA 0.939 55.800 54.840 0.036 0.000 0.769 38 L CB -0.161 41.913 42.059 0.026 0.000 0.908 38 L HN 0.104 nan 8.230 nan 0.000 0.438 39 E N -0.283 119.969 120.200 0.088 0.000 2.479 39 E HA 0.076 4.440 4.350 0.023 0.000 0.193 39 E C 1.441 178.020 176.600 -0.034 0.000 1.049 39 E CA 0.714 57.166 56.400 0.087 0.000 0.870 39 E CB 0.629 30.467 29.700 0.231 0.000 0.944 39 E HN 0.465 nan 8.360 nan 0.000 0.492 40 G N 0.917 109.700 108.800 -0.029 0.000 2.176 40 G HA2 -0.250 3.723 3.960 0.023 0.000 0.232 40 G HA3 -0.250 3.723 3.960 0.023 0.000 0.232 40 G C 0.066 174.850 174.900 -0.193 0.000 0.986 40 G CA -0.293 44.724 45.100 -0.139 0.000 0.643 40 G HN 0.174 nan 8.290 nan 0.000 0.522 41 F N 1.601 121.536 119.950 -0.025 0.000 2.382 41 F HA 0.656 5.196 4.527 0.020 0.000 0.331 41 F C 1.159 176.938 175.800 -0.034 0.000 1.121 41 F CA 0.173 58.156 58.000 -0.028 0.000 1.183 41 F CB 1.564 40.544 39.000 -0.034 0.000 1.207 41 F HN 0.035 nan 8.300 nan 0.000 0.555 42 S N 0.506 116.301 115.700 0.159 0.000 2.586 42 S HA 0.507 4.990 4.470 0.023 0.000 0.274 42 S C -0.343 174.291 174.600 0.055 0.000 1.281 42 S CA -0.669 57.573 58.200 0.070 0.000 1.035 42 S CB 0.324 63.539 63.200 0.026 0.000 0.962 42 S HN 0.714 nan 8.310 nan 0.000 0.512 43 T N 0.787 115.332 114.554 -0.014 0.000 2.856 43 T HA 0.710 5.073 4.350 0.023 0.000 0.283 43 T C -0.807 173.819 174.700 -0.124 0.000 1.008 43 T CA -0.762 61.299 62.100 -0.064 0.000 0.997 43 T CB 1.298 70.123 68.868 -0.073 0.000 0.992 43 T HN 0.311 nan 8.240 nan 0.000 0.454 44 V N 1.850 121.686 119.914 -0.131 0.000 2.448 44 V HA 0.543 4.676 4.120 0.023 0.000 0.295 44 V C -0.171 175.817 176.094 -0.178 0.000 1.025 44 V CA -0.938 61.270 62.300 -0.153 0.000 0.859 44 V CB 1.389 33.154 31.823 -0.096 0.000 0.988 44 V HN 1.239 nan 8.190 nan 0.000 0.431 45 C N 7.410 126.572 119.300 -0.230 0.000 2.293 45 C HA 0.610 5.083 4.460 0.023 0.000 0.323 45 C C 0.109 175.021 174.990 -0.130 0.000 1.240 45 C CA -0.734 58.158 59.018 -0.210 0.000 1.497 45 C CB -0.870 26.723 27.740 -0.245 0.000 2.171 45 C HN 0.812 nan 8.230 nan 0.000 0.465 46 I N 6.087 126.560 120.570 -0.162 0.000 2.517 46 I HA 0.303 4.486 4.170 0.023 0.000 0.285 46 I C 0.918 176.889 176.117 -0.244 0.000 1.106 46 I CA 1.072 62.282 61.300 -0.151 0.000 1.402 46 I CB 0.790 38.700 38.000 -0.150 0.000 1.399 46 I HN 0.741 nan 8.210 nan 0.000 0.535 47 T N 6.729 121.185 114.554 -0.163 0.000 2.654 47 T HA 0.838 5.202 4.350 0.023 0.000 0.289 47 T C -1.031 173.669 174.700 0.000 0.000 1.062 47 T CA -0.831 61.211 62.100 -0.097 0.000 1.041 47 T CB 1.501 70.209 68.868 -0.266 0.000 1.417 47 T HN 0.599 nan 8.240 nan 0.000 0.510 48 M N 0.356 119.970 119.600 0.023 0.000 2.578 48 M HA 0.678 5.172 4.480 0.023 0.000 0.276 48 M C -1.247 175.108 176.300 0.092 0.000 1.245 48 M CA -1.294 54.041 55.300 0.059 0.000 0.871 48 M CB 1.558 34.133 32.600 -0.042 0.000 1.722 48 M HN 0.161 nan 8.290 nan 0.000 0.473 49 K N 1.258 121.778 120.400 0.200 0.000 2.489 49 K HA 0.338 4.671 4.320 0.023 0.000 0.278 49 K C 1.133 177.762 176.600 0.047 0.000 1.000 49 K CA 1.567 57.944 56.287 0.150 0.000 1.012 49 K CB 0.218 32.776 32.500 0.097 0.000 0.903 49 K HN 1.033 nan 8.250 nan 0.000 0.485 50 G N 2.918 111.746 108.800 0.047 0.000 2.241 50 G HA2 -0.322 3.652 3.960 0.023 0.000 0.244 50 G HA3 -0.322 3.652 3.960 0.023 0.000 0.244 50 G C 0.717 175.636 174.900 0.033 0.000 0.998 50 G CA 0.218 45.331 45.100 0.020 0.000 0.621 50 G HN 0.567 nan 8.290 nan 0.000 0.519 51 R N 0.365 120.897 120.500 0.053 0.000 2.572 51 R HA 0.221 4.575 4.340 0.023 0.000 0.370 51 R C 1.069 177.510 176.300 0.236 0.000 1.005 51 R CA 0.589 56.766 56.100 0.128 0.000 1.146 51 R CB 0.395 30.756 30.300 0.101 0.000 1.390 51 R HN 0.463 nan 8.270 nan 0.000 0.553 52 D N -0.501 119.991 120.400 0.154 0.000 2.392 52 D HA -0.029 4.624 4.640 0.023 0.000 0.206 52 D C 1.504 177.901 176.300 0.161 0.000 1.046 52 D CA 0.103 54.194 54.000 0.152 0.000 0.865 52 D CB -0.045 40.698 40.800 -0.095 0.000 0.969 52 D HN -0.130 nan 8.370 nan 0.000 0.509 53 V N 1.653 121.616 119.914 0.082 0.000 2.324 53 V HA -0.185 3.949 4.120 0.023 0.000 0.250 53 V C -0.427 175.637 176.094 -0.049 0.000 1.060 53 V CA 2.135 64.440 62.300 0.008 0.000 1.042 53 V CB -1.454 30.358 31.823 -0.019 0.000 0.650 53 V HN 0.221 nan 8.190 nan 0.000 0.450 54 P HA -0.132 nan 4.420 nan 0.000 0.217 54 P C 1.211 178.365 177.300 -0.244 0.000 1.150 54 P CA 1.499 64.428 63.100 -0.284 0.000 0.832 54 P CB -0.120 31.308 31.700 -0.453 0.000 0.787 55 Y N -0.336 120.098 120.300 0.224 0.000 2.457 55 Y HA 0.021 4.584 4.550 0.022 0.000 0.292 55 Y C 2.151 178.266 175.900 0.359 0.000 1.125 55 Y CA 0.843 59.130 58.100 0.312 0.000 1.254 55 Y CB -0.711 37.969 38.460 0.367 0.000 1.012 55 Y HN -0.082 nan 8.280 nan 0.000 0.555 56 K N 0.042 120.637 120.400 0.325 0.000 2.098 56 K HA 0.012 4.346 4.320 0.023 0.000 0.203 56 K C 2.007 178.682 176.600 0.125 0.000 1.051 56 K CA 0.732 57.170 56.287 0.252 0.000 0.957 56 K CB -0.021 32.531 32.500 0.088 0.000 0.738 56 K HN 0.226 nan 8.250 nan 0.000 0.447 57 R N -0.213 120.280 120.500 -0.012 0.000 2.153 57 R HA 0.023 4.376 4.340 0.023 0.000 0.218 57 R C 1.680 177.893 176.300 -0.144 0.000 1.072 57 R CA 0.798 56.816 56.100 -0.137 0.000 0.990 57 R CB -0.027 30.097 30.300 -0.292 0.000 0.889 57 R HN 0.127 nan 8.270 nan 0.000 0.452 58 F N 1.271 121.235 119.950 0.023 0.000 2.743 58 F HA 0.150 4.691 4.527 0.022 0.000 0.297 58 F C 0.672 176.504 175.800 0.054 0.000 1.131 58 F CA 0.108 58.120 58.000 0.019 0.000 1.426 58 F CB 0.065 39.054 39.000 -0.019 0.000 1.116 58 F HN -0.138 nan 8.300 nan 0.000 0.583 59 K N -0.168 120.380 120.400 0.246 0.000 3.125 59 K HA -0.154 4.180 4.320 0.023 0.000 0.268 59 K C 0.728 177.421 176.600 0.156 0.000 1.078 59 K CA 0.681 57.081 56.287 0.188 0.000 0.775 59 K CB -2.275 30.307 32.500 0.136 0.000 1.253 59 K HN 0.345 nan 8.250 nan 0.000 0.486 60 V N -3.521 116.500 119.914 0.179 0.000 3.660 60 V HA 0.416 4.549 4.120 0.023 0.000 0.276 60 V C 0.664 176.779 176.094 0.035 0.000 1.317 60 V CA 0.651 63.018 62.300 0.112 0.000 1.097 60 V CB 0.810 32.713 31.823 0.133 0.000 0.863 60 V HN 0.370 nan 8.190 nan 0.000 0.438 61 A N 0.221 123.030 122.820 -0.019 0.000 2.318 61 A HA 0.663 4.997 4.320 0.023 0.000 0.317 61 A C 0.318 177.720 177.584 -0.304 0.000 1.159 61 A CA -0.322 51.558 52.037 -0.262 0.000 0.799 61 A CB 1.143 19.782 19.000 -0.602 0.000 1.194 61 A HN 0.178 nan 8.150 nan 0.000 0.479 62 D N 0.751 121.012 120.400 -0.232 0.000 2.216 62 D HA 0.044 4.697 4.640 0.023 0.000 0.208 62 D C 0.305 176.490 176.300 -0.190 0.000 0.960 62 D CA 1.263 55.175 54.000 -0.145 0.000 0.861 62 D CB 0.451 41.208 40.800 -0.071 0.000 0.985 62 D HN 0.392 nan 8.370 nan 0.000 0.493 63 K N 0.220 120.453 120.400 -0.278 0.000 2.378 63 K HA 0.309 4.642 4.320 0.023 0.000 0.252 63 K C -1.532 174.864 176.600 -0.340 0.000 0.931 63 K CA -0.606 55.563 56.287 -0.195 0.000 0.794 63 K CB 1.481 33.935 32.500 -0.076 0.000 1.181 63 K HN -0.224 nan 8.250 nan 0.000 0.425 64 F N 3.964 123.965 119.950 0.085 0.000 2.444 64 F HA 0.462 5.003 4.527 0.023 0.000 0.342 64 F C 0.588 176.460 175.800 0.120 0.000 1.121 64 F CA -0.685 57.361 58.000 0.077 0.000 0.997 64 F CB 1.111 40.229 39.000 0.197 0.000 1.130 64 F HN 0.209 nan 8.300 nan 0.000 0.454 65 I N 4.968 125.660 120.570 0.203 0.000 2.307 65 I HA 0.179 4.363 4.170 0.023 0.000 0.287 65 I C -0.730 175.484 176.117 0.162 0.000 1.054 65 I CA -0.599 60.810 61.300 0.182 0.000 1.218 65 I CB 0.171 38.228 38.000 0.096 0.000 1.398 65 I HN 0.503 nan 8.210 nan 0.000 0.475 66 Y N 5.522 125.901 120.300 0.132 0.000 2.359 66 Y HA 0.333 4.897 4.550 0.022 0.000 0.330 66 Y C 0.623 176.585 175.900 0.103 0.000 1.143 66 Y CA -0.349 57.818 58.100 0.112 0.000 1.318 66 Y CB 1.143 39.646 38.460 0.072 0.000 1.234 66 Y HN 0.360 nan 8.280 nan 0.000 0.522 67 V N -0.842 119.207 119.914 0.224 0.000 3.046 67 V HA 0.418 4.552 4.120 0.023 0.000 0.316 67 V C 0.079 176.262 176.094 0.147 0.000 1.104 67 V CA -0.901 61.507 62.300 0.180 0.000 1.006 67 V CB 2.062 33.994 31.823 0.181 0.000 1.058 67 V HN 0.684 nan 8.190 nan 0.000 0.440 68 D N 0.931 121.392 120.400 0.102 0.000 2.103 68 D HA 0.031 4.684 4.640 0.023 0.000 0.199 68 D C 0.215 176.520 176.300 0.009 0.000 0.978 68 D CA 1.640 55.675 54.000 0.058 0.000 0.829 68 D CB 0.148 40.978 40.800 0.050 0.000 0.981 68 D HN 0.701 nan 8.370 nan 0.000 0.464 69 N N -0.943 117.768 118.700 0.018 0.000 2.329 69 N HA 0.135 4.889 4.740 0.023 0.000 0.282 69 N C 0.191 175.732 175.510 0.052 0.000 1.198 69 N CA -0.516 52.502 53.050 -0.053 0.000 0.790 69 N CB 1.344 39.826 38.487 -0.008 0.000 1.579 69 N HN -0.078 nan 8.380 nan 0.000 0.475 70 F N 0.073 119.898 119.950 -0.207 0.000 2.494 70 F HA -0.122 4.418 4.527 0.023 0.000 0.298 70 F C 2.397 178.135 175.800 -0.103 0.000 1.106 70 F CA 0.259 58.051 58.000 -0.346 0.000 1.452 70 F CB 0.292 38.630 39.000 -1.104 0.000 1.085 70 F HN 0.422 nan 8.300 nan 0.000 0.569 71 S N -0.018 115.809 115.700 0.212 0.000 2.447 71 S HA -0.149 4.335 4.470 0.023 0.000 0.233 71 S C 1.390 176.070 174.600 0.133 0.000 1.006 71 S CA 0.987 59.310 58.200 0.204 0.000 0.957 71 S CB -0.271 63.032 63.200 0.173 0.000 0.773 71 S HN 0.285 nan 8.310 nan 0.000 0.507 72 D N 1.662 122.138 120.400 0.127 0.000 2.371 72 D HA -0.002 4.652 4.640 0.023 0.000 0.221 72 D C 1.671 178.047 176.300 0.128 0.000 0.986 72 D CA 0.472 54.541 54.000 0.114 0.000 0.899 72 D CB -0.375 40.491 40.800 0.109 0.000 0.902 72 D HN 0.707 nan 8.370 nan 0.000 0.530 73 I N -0.827 119.820 120.570 0.128 0.000 2.916 73 I HA -0.140 4.044 4.170 0.023 0.000 0.267 73 I C 1.658 177.914 176.117 0.231 0.000 1.263 73 I CA 0.774 62.171 61.300 0.163 0.000 1.471 73 I CB -0.231 37.837 38.000 0.113 0.000 1.089 73 I HN -0.117 nan 8.210 nan 0.000 0.468 74 K N 0.619 121.111 120.400 0.154 0.000 2.305 74 K HA 0.110 4.444 4.320 0.023 0.000 0.199 74 K C 0.447 177.165 176.600 0.197 0.000 1.047 74 K CA 0.011 56.414 56.287 0.193 0.000 0.976 74 K CB -0.513 32.041 32.500 0.090 0.000 0.765 74 K HN 0.194 nan 8.250 nan 0.000 0.474 75 N N 2.546 121.335 118.700 0.148 0.000 2.356 75 N HA -0.081 4.673 4.740 0.023 0.000 0.252 75 N C 0.777 176.348 175.510 0.103 0.000 1.241 75 N CA 0.220 53.336 53.050 0.111 0.000 0.861 75 N CB 0.641 39.186 38.487 0.095 0.000 1.075 75 N HN 0.185 nan 8.380 nan 0.000 0.461 76 E N 1.513 121.756 120.200 0.071 0.000 2.265 76 E HA -0.214 4.150 4.350 0.023 0.000 0.196 76 E C 1.195 177.818 176.600 0.039 0.000 0.996 76 E CA 0.766 57.192 56.400 0.045 0.000 0.832 76 E CB 0.190 29.910 29.700 0.034 0.000 0.756 76 E HN 0.676 nan 8.360 nan 0.000 0.491 77 E N -0.063 120.169 120.200 0.052 0.000 2.106 77 E HA -0.175 4.189 4.350 0.023 0.000 0.192 77 E C 1.916 178.550 176.600 0.057 0.000 0.984 77 E CA 0.802 57.232 56.400 0.050 0.000 0.806 77 E CB 0.057 29.790 29.700 0.056 0.000 0.750 77 E HN 0.147 nan 8.360 nan 0.000 0.458 78 I N 1.425 122.043 120.570 0.079 0.000 2.406 78 I HA -0.213 3.971 4.170 0.023 0.000 0.249 78 I C 2.410 178.566 176.117 0.066 0.000 1.122 78 I CA 0.960 62.317 61.300 0.095 0.000 1.431 78 I CB -0.335 37.752 38.000 0.145 0.000 1.087 78 I HN 0.073 nan 8.210 nan 0.000 0.424 79 Q N 0.081 119.898 119.800 0.028 0.000 2.181 79 Q HA -0.231 4.123 4.340 0.023 0.000 0.205 79 Q C 1.990 177.958 176.000 -0.053 0.000 0.980 79 Q CA 1.177 56.918 55.803 -0.102 0.000 0.862 79 Q CB -0.187 28.448 28.738 -0.172 0.000 0.905 79 Q HN 0.498 nan 8.270 nan 0.000 0.429 80 E N 1.154 121.350 120.200 -0.008 0.000 2.051 80 E HA -0.089 4.274 4.350 0.023 0.000 0.189 80 E C 1.854 178.461 176.600 0.011 0.000 0.979 80 E CA 0.773 57.177 56.400 0.006 0.000 0.803 80 E CB 0.127 29.835 29.700 0.013 0.000 0.761 80 E HN 0.285 nan 8.360 nan 0.000 0.451 81 K N 0.584 120.996 120.400 0.019 0.000 2.074 81 K HA -0.141 4.193 4.320 0.023 0.000 0.209 81 K C 2.381 178.983 176.600 0.003 0.000 1.048 81 K CA 1.088 57.386 56.287 0.018 0.000 0.926 81 K CB -0.269 32.253 32.500 0.038 0.000 0.713 81 K HN 0.123 nan 8.250 nan 0.000 0.444 82 L N 0.473 121.702 121.223 0.010 0.000 2.046 82 L HA -0.181 4.172 4.340 0.023 0.000 0.208 82 L C 2.588 179.459 176.870 0.002 0.000 1.077 82 L CA 1.273 56.117 54.840 0.007 0.000 0.747 82 L CB -0.310 41.762 42.059 0.022 0.000 0.896 82 L HN 0.179 nan 8.230 nan 0.000 0.432 83 R N -0.185 120.336 120.500 0.035 0.000 2.115 83 R HA -0.113 4.240 4.340 0.023 0.000 0.226 83 R C 1.961 178.233 176.300 -0.047 0.000 1.100 83 R CA 0.901 57.075 56.100 0.123 0.000 0.980 83 R CB -0.034 30.367 30.300 0.167 0.000 0.875 83 R HN 0.432 nan 8.270 nan 0.000 0.445 84 E N 0.216 120.383 120.200 -0.054 0.000 2.358 84 E HA -0.063 4.301 4.350 0.023 0.000 0.195 84 E C 1.212 177.729 176.600 -0.139 0.000 1.010 84 E CA 0.505 56.857 56.400 -0.080 0.000 0.856 84 E CB 0.260 29.940 29.700 -0.034 0.000 0.795 84 E HN 0.272 nan 8.360 nan 0.000 0.504 85 L N 0.670 121.796 121.223 -0.161 0.000 2.607 85 L HA 0.115 4.469 4.340 0.023 0.000 0.228 85 L C -0.002 176.702 176.870 -0.276 0.000 1.123 85 L CA -0.129 54.615 54.840 -0.160 0.000 0.890 85 L CB 0.058 42.062 42.059 -0.092 0.000 1.103 85 L HN 0.094 nan 8.230 nan 0.000 0.468 86 N N -0.220 118.135 118.700 -0.574 0.000 2.725 86 N HA -0.157 4.596 4.740 0.023 0.000 0.249 86 N C -0.132 175.089 175.510 -0.482 0.000 1.103 86 N CA 0.663 53.046 53.050 -1.111 0.000 0.707 86 N CB -1.320 36.781 38.487 -0.643 0.000 1.043 86 N HN 0.190 nan 8.380 nan 0.000 0.553 87 S N 0.871 116.453 115.700 -0.196 0.000 2.528 87 S HA 0.351 4.835 4.470 0.023 0.000 0.277 87 S C 0.966 175.706 174.600 0.234 0.000 1.297 87 S CA -0.270 57.952 58.200 0.037 0.000 1.052 87 S CB 1.221 64.425 63.200 0.006 0.000 0.917 87 S HN 0.157 nan 8.310 nan 0.000 0.492 88 I N 3.429 124.102 120.570 0.172 0.000 2.315 88 I HA 0.214 4.398 4.170 0.023 0.000 0.291 88 I C -0.227 175.900 176.117 0.017 0.000 1.006 88 I CA -0.664 60.715 61.300 0.133 0.000 1.265 88 I CB 1.112 39.165 38.000 0.088 0.000 1.387 88 I HN 0.246 nan 8.210 nan 0.000 0.475 89 V N 7.744 127.672 119.914 0.022 0.000 2.530 89 V HA 0.117 4.250 4.120 0.023 0.000 0.282 89 V C 0.275 176.292 176.094 -0.129 0.000 1.048 89 V CA -0.415 61.831 62.300 -0.090 0.000 0.997 89 V CB 1.570 33.352 31.823 -0.068 0.000 0.987 89 V HN 0.376 nan 8.190 nan 0.000 0.477 90 V N 8.800 128.585 119.914 -0.215 0.000 2.348 90 V HA 0.323 4.456 4.120 0.023 0.000 0.270 90 V C -1.936 173.972 176.094 -0.310 0.000 1.037 90 V CA -1.511 60.696 62.300 -0.155 0.000 0.872 90 V CB 1.412 33.148 31.823 -0.144 0.000 1.002 90 V HN 0.768 nan 8.190 nan 0.000 0.464 91 P HA 0.503 nan 4.420 nan 0.000 0.281 91 P C -1.245 176.003 177.300 -0.087 0.000 1.249 91 P CA 0.025 62.950 63.100 -0.293 0.000 0.810 91 P CB 1.394 33.084 31.700 -0.017 0.000 1.008 92 H N -1.976 117.114 119.070 0.032 0.000 2.960 92 H HA 0.501 5.070 4.556 0.022 0.000 0.323 92 H C 1.345 176.523 175.328 -0.250 0.000 1.326 92 H CA -0.543 55.441 56.048 -0.105 0.000 1.124 92 H CB -0.278 29.430 29.762 -0.090 0.000 1.853 92 H HN 0.394 nan 8.280 nan 0.000 0.536 93 G N 0.037 108.556 108.800 -0.468 0.000 2.599 93 G HA2 -0.349 3.624 3.960 0.023 0.000 0.219 93 G HA3 -0.349 3.624 3.960 0.023 0.000 0.219 93 G C 1.230 176.106 174.900 -0.039 0.000 1.193 93 G CA 1.620 46.523 45.100 -0.327 0.000 0.778 93 G HN 0.576 nan 8.290 nan 0.000 0.589 94 S N 0.162 115.931 115.700 0.115 0.000 2.399 94 S HA -0.063 4.421 4.470 0.023 0.000 0.231 94 S C 1.840 176.645 174.600 0.340 0.000 1.022 94 S CA 1.228 59.617 58.200 0.315 0.000 0.983 94 S CB -0.291 63.187 63.200 0.463 0.000 0.803 94 S HN 0.471 nan 8.310 nan 0.000 0.480 95 F N 2.219 122.221 119.950 0.087 0.000 2.128 95 F HA 0.070 4.611 4.527 0.024 0.000 0.295 95 F C 1.746 177.460 175.800 -0.143 0.000 1.100 95 F CA 0.959 58.857 58.000 -0.170 0.000 1.260 95 F CB -0.396 38.255 39.000 -0.582 0.000 1.009 95 F HN 0.078 nan 8.300 nan 0.000 0.476 96 I N 0.678 121.075 120.570 -0.288 0.000 2.286 96 I HA -0.293 3.891 4.170 0.023 0.000 0.248 96 I C 2.706 178.655 176.117 -0.281 0.000 1.115 96 I CA 1.217 62.306 61.300 -0.351 0.000 1.392 96 I CB -1.005 36.929 38.000 -0.111 0.000 1.065 96 I HN 0.291 nan 8.210 nan 0.000 0.418 97 A N 0.196 122.914 122.820 -0.171 0.000 1.855 97 A HA -0.215 4.119 4.320 0.023 0.000 0.215 97 A C 2.179 179.648 177.584 -0.191 0.000 1.191 97 A CA 1.457 53.388 52.037 -0.176 0.000 0.613 97 A CB -1.062 17.824 19.000 -0.190 0.000 0.829 97 A HN 0.402 nan 8.150 nan 0.000 0.442 98 Y N -1.623 118.611 120.300 -0.110 0.000 2.314 98 Y HA -0.188 4.375 4.550 0.022 0.000 0.293 98 Y C 2.829 178.632 175.900 -0.161 0.000 1.129 98 Y CA 1.070 59.133 58.100 -0.062 0.000 1.201 98 Y CB -0.220 38.267 38.460 0.044 0.000 0.999 98 Y HN 0.486 nan 8.280 nan 0.000 0.541 99 C N 0.075 119.236 119.300 -0.232 0.000 2.467 99 C HA 0.394 4.867 4.460 0.023 0.000 0.279 99 C C 1.218 176.069 174.990 -0.231 0.000 1.347 99 C CA 1.170 59.969 59.018 -0.365 0.000 1.748 99 C CB -1.426 25.748 27.740 -0.942 0.000 1.977 99 C HN 0.708 nan 8.230 nan 0.000 0.501 100 G N 0.796 109.464 108.800 -0.219 0.000 3.307 100 G HA2 -0.130 3.843 3.960 0.023 0.000 0.686 100 G HA3 -0.130 3.843 3.960 0.023 0.000 0.686 100 G C -0.116 174.688 174.900 -0.160 0.000 0.983 100 G CA 0.024 45.038 45.100 -0.143 0.000 0.804 100 G HN 0.726 nan 8.290 nan 0.000 0.531 101 L N 1.563 122.711 121.223 -0.125 0.000 2.191 101 L HA 0.073 4.427 4.340 0.023 0.000 0.212 101 L C 1.976 178.811 176.870 -0.059 0.000 1.103 101 L CA 2.980 57.761 54.840 -0.099 0.000 0.769 101 L CB -0.355 41.666 42.059 -0.065 0.000 0.908 101 L HN 0.676 nan 8.230 nan 0.000 0.438 102 D N -0.870 119.503 120.400 -0.045 0.000 2.123 102 D HA -0.125 4.528 4.640 0.023 0.000 0.200 102 D C 1.836 178.134 176.300 -0.004 0.000 0.976 102 D CA 0.915 54.904 54.000 -0.018 0.000 0.831 102 D CB -0.014 40.778 40.800 -0.013 0.000 0.974 102 D HN 0.331 nan 8.370 nan 0.000 0.469 103 N N -0.018 118.672 118.700 -0.017 0.000 2.205 103 N HA -0.115 4.638 4.740 0.023 0.000 0.186 103 N C 1.777 177.312 175.510 0.043 0.000 1.015 103 N CA 0.431 53.490 53.050 0.015 0.000 0.862 103 N CB -0.366 38.119 38.487 -0.003 0.000 0.986 103 N HN 0.117 nan 8.380 nan 0.000 0.429 104 V N 1.659 121.550 119.914 -0.038 0.000 2.427 104 V HA -0.128 4.005 4.120 0.023 0.000 0.248 104 V C 2.053 178.198 176.094 0.085 0.000 1.051 104 V CA 1.394 63.688 62.300 -0.011 0.000 1.048 104 V CB -0.266 31.485 31.823 -0.119 0.000 0.666 104 V HN 0.261 nan 8.190 nan 0.000 0.456 105 E N 0.994 121.223 120.200 0.048 0.000 2.285 105 E HA -0.089 4.274 4.350 0.023 0.000 0.194 105 E C 1.030 177.668 176.600 0.062 0.000 0.997 105 E CA 1.311 57.743 56.400 0.054 0.000 0.845 105 E CB -0.128 29.593 29.700 0.034 0.000 0.782 105 E HN 0.942 nan 8.360 nan 0.000 0.491 106 N N -2.141 116.600 118.700 0.069 0.000 1.997 106 N HA 0.000 4.754 4.740 0.023 0.000 0.225 106 N C 0.613 176.165 175.510 0.070 0.000 1.383 106 N CA 0.181 53.267 53.050 0.060 0.000 0.770 106 N CB 0.323 38.834 38.487 0.039 0.000 1.178 106 N HN -0.079 nan 8.380 nan 0.000 0.515 107 S N -0.795 114.967 115.700 0.103 0.000 2.733 107 S HA 0.360 4.844 4.470 0.023 0.000 0.247 107 S C -0.868 173.839 174.600 0.178 0.000 1.043 107 S CA -0.692 57.574 58.200 0.110 0.000 1.066 107 S CB -0.018 63.238 63.200 0.093 0.000 1.045 107 S HN 0.280 nan 8.310 nan 0.000 0.586 108 F N 2.787 122.761 119.950 0.040 0.000 2.291 108 F HA 0.509 5.049 4.527 0.022 0.000 0.368 108 F C -0.182 175.658 175.800 0.067 0.000 1.085 108 F CA -0.775 57.265 58.000 0.067 0.000 1.165 108 F CB 0.662 39.724 39.000 0.103 0.000 1.429 108 F HN 0.041 nan 8.300 nan 0.000 0.503 109 L N 6.502 127.585 121.223 -0.232 0.000 2.873 109 L HA 0.256 4.610 4.340 0.023 0.000 0.236 109 L C -0.889 175.827 176.870 -0.255 0.000 1.375 109 L CA -0.226 54.512 54.840 -0.169 0.000 1.239 109 L CB -0.493 41.509 42.059 -0.095 0.000 1.603 109 L HN 0.252 nan 8.230 nan 0.000 0.430 110 V N -0.161 119.545 119.914 -0.347 0.000 2.656 110 V HA 0.424 4.557 4.120 0.023 0.000 0.307 110 V C -2.224 173.856 176.094 -0.022 0.000 1.051 110 V CA -2.092 60.082 62.300 -0.210 0.000 0.893 110 V CB 1.998 33.603 31.823 -0.363 0.000 0.999 110 V HN 0.149 nan 8.190 nan 0.000 0.426 111 P HA 0.225 nan 4.420 nan 0.000 0.266 111 P C -0.672 176.663 177.300 0.059 0.000 1.195 111 P CA 0.196 63.296 63.100 -0.000 0.000 0.768 111 P CB 0.380 32.062 31.700 -0.030 0.000 0.838 112 M N 3.002 122.625 119.600 0.039 0.000 2.326 112 M HA 0.349 4.842 4.480 0.023 0.000 0.292 112 M C -1.035 175.295 176.300 0.050 0.000 1.081 112 M CA -1.043 54.300 55.300 0.072 0.000 0.919 112 M CB 1.610 34.279 32.600 0.115 0.000 1.634 112 M HN 0.159 nan 8.290 nan 0.000 0.451 113 F N 3.780 123.692 119.950 -0.063 0.000 2.504 113 F HA 0.547 5.090 4.527 0.025 0.000 0.369 113 F C 0.642 176.422 175.800 -0.034 0.000 1.082 113 F CA 1.776 59.742 58.000 -0.057 0.000 1.216 113 F CB 0.272 39.240 39.000 -0.054 0.000 1.108 113 F HN 0.745 nan 8.300 nan 0.000 0.554 114 G N 4.315 112.672 108.800 -0.739 0.000 2.422 114 G HA2 -0.137 3.837 3.960 0.023 0.000 0.607 114 G HA3 -0.137 3.837 3.960 0.023 0.000 0.607 114 G C -1.492 173.239 174.900 -0.282 0.000 1.270 114 G CA -0.766 44.020 45.100 -0.522 0.000 0.992 114 G HN 0.908 nan 8.290 nan 0.000 0.499 115 N N 0.193 118.772 118.700 -0.201 0.000 2.558 115 N HA 0.264 5.018 4.740 0.023 0.000 0.233 115 N C 1.459 176.919 175.510 -0.084 0.000 1.038 115 N CA -0.320 52.642 53.050 -0.146 0.000 0.934 115 N CB 0.894 39.280 38.487 -0.167 0.000 1.175 115 N HN 0.693 nan 8.380 nan 0.000 0.512 116 R N 2.394 122.863 120.500 -0.052 0.000 2.103 116 R HA -0.100 4.254 4.340 0.023 0.000 0.242 116 R C 1.344 177.651 176.300 0.012 0.000 1.142 116 R CA 1.481 57.581 56.100 -0.000 0.000 0.960 116 R CB 0.207 30.517 30.300 0.018 0.000 0.858 116 R HN 0.480 nan 8.270 nan 0.000 0.439 117 R N 0.211 120.708 120.500 -0.006 0.000 2.096 117 R HA -0.127 4.227 4.340 0.023 0.000 0.235 117 R C 2.217 178.555 176.300 0.063 0.000 1.127 117 R CA 1.074 57.189 56.100 0.025 0.000 0.968 117 R CB -0.648 29.648 30.300 -0.006 0.000 0.861 117 R HN 0.378 nan 8.270 nan 0.000 0.440 118 I N 1.309 121.869 120.570 -0.017 0.000 3.291 118 I HA -0.107 4.076 4.170 0.023 0.000 0.279 118 I C 1.610 177.782 176.117 0.091 0.000 1.294 118 I CA 0.302 61.586 61.300 -0.028 0.000 1.428 118 I CB 0.095 37.985 38.000 -0.184 0.000 1.070 118 I HN 0.081 nan 8.210 nan 0.000 0.478 119 L N 0.809 122.078 121.223 0.077 0.000 2.362 119 L HA -0.144 4.210 4.340 0.023 0.000 0.219 119 L C 2.478 179.404 176.870 0.094 0.000 1.134 119 L CA 0.971 55.857 54.840 0.077 0.000 0.807 119 L CB -0.521 41.571 42.059 0.053 0.000 0.927 119 L HN 0.395 nan 8.230 nan 0.000 0.447 120 R N -1.877 118.706 120.500 0.138 0.000 2.312 120 R HA -0.057 4.297 4.340 0.023 0.000 0.205 120 R C 1.417 177.763 176.300 0.077 0.000 0.904 120 R CA -0.028 56.121 56.100 0.083 0.000 1.052 120 R CB -0.348 29.977 30.300 0.042 0.000 1.014 120 R HN 0.176 nan 8.270 nan 0.000 0.503 121 W N 2.852 124.125 121.300 -0.044 0.000 2.800 121 W HA 0.025 4.698 4.660 0.023 0.000 0.249 121 W C 1.627 178.118 176.519 -0.047 0.000 1.294 121 W CA 1.039 58.353 57.345 -0.051 0.000 1.402 121 W CB 0.285 29.705 29.460 -0.068 0.000 1.126 121 W HN 0.428 nan 8.180 nan 0.000 0.652 122 E N -0.971 119.320 120.200 0.151 0.000 2.415 122 E HA -0.032 4.331 4.350 0.023 0.000 0.197 122 E C 1.845 178.467 176.600 0.037 0.000 1.007 122 E CA 1.091 57.542 56.400 0.085 0.000 0.890 122 E CB -0.374 29.378 29.700 0.086 0.000 0.891 122 E HN 0.086 nan 8.360 nan 0.000 0.496 123 S N -0.046 115.663 115.700 0.016 0.000 2.486 123 S HA 0.065 4.549 4.470 0.023 0.000 0.220 123 S C 0.542 175.114 174.600 -0.048 0.000 1.011 123 S CA -0.309 57.883 58.200 -0.013 0.000 0.921 123 S CB -0.105 63.086 63.200 -0.016 0.000 0.785 123 S HN 0.181 nan 8.310 nan 0.000 0.517 124 E N 1.261 121.413 120.200 -0.079 0.000 2.129 124 E HA 0.355 4.719 4.350 0.023 0.000 0.268 124 E C 0.389 176.912 176.600 -0.129 0.000 0.900 124 E CA -0.544 55.784 56.400 -0.121 0.000 0.755 124 E CB 1.432 31.025 29.700 -0.178 0.000 1.117 124 E HN 0.214 nan 8.360 nan 0.000 0.410 125 R N 2.104 122.525 120.500 -0.132 0.000 2.127 125 R HA -0.177 4.177 4.340 0.023 0.000 0.238 125 R C 1.777 178.003 176.300 -0.124 0.000 1.134 125 R CA 2.197 58.211 56.100 -0.143 0.000 0.975 125 R CB 0.017 30.170 30.300 -0.245 0.000 0.865 125 R HN 0.557 nan 8.270 nan 0.000 0.447 126 S N 0.511 116.130 115.700 -0.135 0.000 2.368 126 S HA -0.131 4.353 4.470 0.023 0.000 0.224 126 S C 2.079 176.565 174.600 -0.189 0.000 1.029 126 S CA 1.011 59.130 58.200 -0.136 0.000 0.988 126 S CB -0.482 62.636 63.200 -0.136 0.000 0.838 126 S HN 0.299 nan 8.310 nan 0.000 0.462 127 L N 1.284 122.328 121.223 -0.298 0.000 2.027 127 L HA -0.049 4.305 4.340 0.023 0.000 0.206 127 L C 3.060 179.877 176.870 -0.088 0.000 1.074 127 L CA 1.492 56.049 54.840 -0.471 0.000 0.745 127 L CB -0.677 40.840 42.059 -0.902 0.000 0.898 127 L HN 0.354 nan 8.230 nan 0.000 0.433 128 E N 0.284 120.464 120.200 -0.033 0.000 2.048 128 E HA -0.246 4.117 4.350 0.023 0.000 0.202 128 E C 2.117 178.734 176.600 0.028 0.000 1.021 128 E CA 1.541 57.965 56.400 0.040 0.000 0.825 128 E CB -0.355 29.344 29.700 -0.001 0.000 0.756 128 E HN 0.573 nan 8.360 nan 0.000 0.454 129 G N 1.413 110.205 108.800 -0.014 0.000 2.418 129 G HA2 -0.319 3.655 3.960 0.023 0.000 0.217 129 G HA3 -0.319 3.655 3.960 0.023 0.000 0.217 129 G C 1.492 176.395 174.900 0.004 0.000 1.158 129 G CA 1.085 46.178 45.100 -0.012 0.000 0.771 129 G HN 0.171 nan 8.290 nan 0.000 0.545 130 K N -0.354 120.050 120.400 0.007 0.000 2.001 130 K HA -0.130 4.203 4.320 0.023 0.000 0.214 130 K C 2.410 179.070 176.600 0.099 0.000 1.050 130 K CA 1.521 57.834 56.287 0.043 0.000 0.934 130 K CB -0.383 32.133 32.500 0.028 0.000 0.718 130 K HN 0.203 nan 8.250 nan 0.000 0.443 131 L N 1.765 123.099 121.223 0.185 0.000 1.971 131 L HA -0.196 4.157 4.340 0.023 0.000 0.215 131 L C 2.103 178.985 176.870 0.019 0.000 1.072 131 L CA 1.722 56.640 54.840 0.130 0.000 0.758 131 L CB -0.808 41.355 42.059 0.173 0.000 0.889 131 L HN 0.328 nan 8.230 nan 0.000 0.433 132 L N -0.730 120.500 121.223 0.012 0.000 2.042 132 L HA -0.225 4.129 4.340 0.023 0.000 0.210 132 L C 2.803 179.663 176.870 -0.017 0.000 1.076 132 L CA 1.779 56.608 54.840 -0.018 0.000 0.749 132 L CB -0.626 41.425 42.059 -0.014 0.000 0.893 132 L HN 0.380 nan 8.230 nan 0.000 0.432 133 R N 0.572 121.069 120.500 -0.006 0.000 2.066 133 R HA -0.163 4.191 4.340 0.023 0.000 0.232 133 R C 2.065 178.357 176.300 -0.012 0.000 1.131 133 R CA 1.615 57.710 56.100 -0.009 0.000 0.955 133 R CB -0.148 30.147 30.300 -0.007 0.000 0.851 133 R HN 0.384 nan 8.270 nan 0.000 0.432 134 E N 0.020 120.217 120.200 -0.005 0.000 2.150 134 E HA -0.123 4.241 4.350 0.023 0.000 0.193 134 E C 1.793 178.373 176.600 -0.034 0.000 0.985 134 E CA 0.909 57.301 56.400 -0.013 0.000 0.814 134 E CB -0.002 29.699 29.700 0.002 0.000 0.752 134 E HN 0.505 nan 8.360 nan 0.000 0.466 135 A N 0.622 123.414 122.820 -0.047 0.000 2.119 135 A HA 0.099 4.432 4.320 0.023 0.000 0.217 135 A C 1.734 179.288 177.584 -0.051 0.000 1.153 135 A CA 1.020 53.016 52.037 -0.068 0.000 0.692 135 A CB -0.391 18.551 19.000 -0.097 0.000 0.799 135 A HN 0.334 nan 8.150 nan 0.000 0.458 136 G N -1.291 107.488 108.800 -0.035 0.000 2.171 136 G HA2 -0.172 3.801 3.960 0.023 0.000 0.238 136 G HA3 -0.172 3.801 3.960 0.023 0.000 0.238 136 G C -0.136 174.751 174.900 -0.021 0.000 1.039 136 G CA 0.203 45.288 45.100 -0.025 0.000 0.759 136 G HN 0.433 nan 8.290 nan 0.000 0.501 137 L N -0.094 121.115 121.223 -0.023 0.000 2.325 137 L HA 0.528 4.881 4.340 0.023 0.000 0.279 137 L C 1.304 178.170 176.870 -0.007 0.000 1.054 137 L CA -1.094 53.736 54.840 -0.017 0.000 0.804 137 L CB 1.042 43.086 42.059 -0.025 0.000 1.200 137 L HN 0.121 nan 8.230 nan 0.000 0.436 138 R N 1.791 122.293 120.500 0.002 0.000 2.522 138 R HA 0.285 4.638 4.340 0.023 0.000 0.284 138 R C -0.536 175.774 176.300 0.016 0.000 1.032 138 R CA -0.119 55.987 56.100 0.011 0.000 1.049 138 R CB 0.543 30.855 30.300 0.020 0.000 0.956 138 R HN 0.480 nan 8.270 nan 0.000 0.422 139 V N 0.799 120.723 119.914 0.017 0.000 3.102 139 V HA 0.602 4.735 4.120 0.023 0.000 0.312 139 V C -2.538 173.575 176.094 0.032 0.000 1.135 139 V CA -2.974 59.342 62.300 0.027 0.000 1.022 139 V CB 1.809 33.640 31.823 0.013 0.000 1.056 139 V HN 0.553 nan 8.190 nan 0.000 0.436 140 P HA 0.272 nan 4.420 nan 0.000 0.271 140 P C -0.646 176.662 177.300 0.014 0.000 1.218 140 P CA -0.242 62.886 63.100 0.046 0.000 0.780 140 P CB 0.283 32.018 31.700 0.059 0.000 0.901 141 K N 2.531 122.930 120.400 -0.001 0.000 2.489 141 K HA 0.067 4.401 4.320 0.023 0.000 0.278 141 K C 0.380 176.883 176.600 -0.163 0.000 1.000 141 K CA 0.124 56.339 56.287 -0.120 0.000 1.012 141 K CB 0.283 32.669 32.500 -0.191 0.000 0.903 141 K HN 0.270 nan 8.250 nan 0.000 0.485 142 K N 2.708 122.974 120.400 -0.224 0.000 2.118 142 K HA 0.260 4.594 4.320 0.023 0.000 0.267 142 K C -0.706 175.676 176.600 -0.364 0.000 0.991 142 K CA -0.358 55.838 56.287 -0.152 0.000 0.916 142 K CB 0.773 33.233 32.500 -0.067 0.000 1.041 142 K HN 0.391 nan 8.250 nan 0.000 0.455 143 Y N 0.585 120.881 120.300 -0.007 0.000 2.331 143 Y HA 0.170 4.733 4.550 0.022 0.000 0.334 143 Y C 1.426 177.300 175.900 -0.044 0.000 0.960 143 Y CA -0.497 57.589 58.100 -0.024 0.000 1.130 143 Y CB 1.737 40.181 38.460 -0.027 0.000 1.164 143 Y HN 0.638 nan 8.280 nan 0.000 0.458 144 E N 1.591 121.830 120.200 0.065 0.000 2.077 144 E HA -0.082 4.281 4.350 0.023 0.000 0.193 144 E C 0.077 176.667 176.600 -0.017 0.000 0.989 144 E CA 1.254 57.660 56.400 0.010 0.000 0.800 144 E CB 0.242 29.939 29.700 -0.004 0.000 0.746 144 E HN 0.583 nan 8.360 nan 0.000 0.452 145 S N -1.492 114.197 115.700 -0.019 0.000 2.579 145 S HA 0.271 4.754 4.470 0.023 0.000 0.272 145 S C -2.557 171.919 174.600 -0.207 0.000 1.141 145 S CA -1.460 56.674 58.200 -0.110 0.000 0.843 145 S CB 1.903 65.059 63.200 -0.074 0.000 1.122 145 S HN -0.298 nan 8.310 nan 0.000 0.468 146 P HA -0.090 nan 4.420 nan 0.000 0.218 146 P C 0.749 177.860 177.300 -0.314 0.000 1.146 146 P CA 1.295 63.960 63.100 -0.726 0.000 0.813 146 P CB 0.008 30.855 31.700 -1.421 0.000 0.778 147 E N -0.965 119.144 120.200 -0.152 0.000 2.418 147 E HA -0.104 4.259 4.350 0.023 0.000 0.197 147 E C 1.230 177.818 176.600 -0.021 0.000 1.026 147 E CA 0.763 57.139 56.400 -0.041 0.000 0.862 147 E CB -0.736 28.966 29.700 0.004 0.000 0.799 147 E HN 0.318 nan 8.360 nan 0.000 0.518 148 D N -0.269 120.122 120.400 -0.015 0.000 2.339 148 D HA 0.042 4.696 4.640 0.023 0.000 0.217 148 D C 0.126 176.451 176.300 0.041 0.000 1.050 148 D CA 0.052 54.101 54.000 0.082 0.000 0.856 148 D CB 0.313 41.230 40.800 0.195 0.000 0.922 148 D HN 0.227 nan 8.370 nan 0.000 0.518 149 I N 2.655 123.142 120.570 -0.138 0.000 2.581 149 I HA -0.078 4.105 4.170 0.023 0.000 0.285 149 I C 0.869 176.898 176.117 -0.146 0.000 1.129 149 I CA 0.383 61.501 61.300 -0.304 0.000 1.397 149 I CB 0.528 38.389 38.000 -0.233 0.000 1.399 149 I HN -0.110 nan 8.210 nan 0.000 0.537 150 D N 4.227 124.546 120.400 -0.135 0.000 2.540 150 D HA 0.260 4.914 4.640 0.023 0.000 0.229 150 D C 0.217 176.511 176.300 -0.009 0.000 1.250 150 D CA -0.122 53.869 54.000 -0.015 0.000 0.817 150 D CB 0.708 41.548 40.800 0.067 0.000 1.060 150 D HN 0.551 nan 8.370 nan 0.000 0.508 151 G N -0.713 108.048 108.800 -0.066 0.000 2.731 151 G HA2 0.425 4.399 3.960 0.023 0.000 0.309 151 G HA3 0.425 4.399 3.960 0.023 0.000 0.309 151 G C -1.157 173.717 174.900 -0.043 0.000 1.273 151 G CA -0.597 44.491 45.100 -0.019 0.000 0.798 151 G HN -0.042 nan 8.290 nan 0.000 0.509 152 T N 0.693 115.245 114.554 -0.002 0.000 2.832 152 T HA 0.518 4.882 4.350 0.023 0.000 0.296 152 T C 0.328 175.057 174.700 0.048 0.000 0.968 152 T CA 0.084 62.181 62.100 -0.006 0.000 1.107 152 T CB 0.925 69.765 68.868 -0.048 0.000 0.916 152 T HN 1.308 nan 8.240 nan 0.000 0.517 153 V N 1.789 121.728 119.914 0.042 0.000 3.040 153 V HA 0.756 4.889 4.120 0.023 0.000 0.312 153 V C -0.498 175.689 176.094 0.156 0.000 1.115 153 V CA -1.297 61.051 62.300 0.082 0.000 0.998 153 V CB 1.947 33.731 31.823 -0.063 0.000 1.042 153 V HN 0.891 nan 8.190 nan 0.000 0.433 154 I N 2.170 122.833 120.570 0.155 0.000 2.460 154 I HA 0.747 4.931 4.170 0.023 0.000 0.298 154 I C -1.057 175.005 176.117 -0.091 0.000 0.989 154 I CA -0.848 60.503 61.300 0.086 0.000 1.173 154 I CB 1.864 39.895 38.000 0.050 0.000 1.338 154 I HN 0.620 nan 8.210 nan 0.000 0.456 155 V N 6.964 126.705 119.914 -0.288 0.000 2.444 155 V HA 0.433 4.567 4.120 0.023 0.000 0.294 155 V C -0.558 175.088 176.094 -0.747 0.000 1.022 155 V CA -0.762 61.184 62.300 -0.589 0.000 0.850 155 V CB 1.529 32.748 31.823 -1.006 0.000 0.992 155 V HN 0.639 nan 8.190 nan 0.000 0.426 156 K N 4.749 124.727 120.400 -0.704 0.000 2.274 156 K HA 0.716 5.049 4.320 0.023 0.000 0.262 156 K C -1.517 174.616 176.600 -0.779 0.000 0.961 156 K CA -0.282 55.609 56.287 -0.660 0.000 0.833 156 K CB 1.762 34.087 32.500 -0.291 0.000 1.102 156 K HN 0.493 nan 8.250 nan 0.000 0.436 157 F N 2.557 122.323 119.950 -0.307 0.000 2.467 157 F HA 0.324 4.865 4.527 0.022 0.000 0.336 157 F C -2.005 173.701 175.800 -0.157 0.000 1.123 157 F CA -2.911 54.996 58.000 -0.155 0.000 0.964 157 F CB 1.313 40.230 39.000 -0.139 0.000 1.136 157 F HN 0.314 nan 8.300 nan 0.000 0.447 158 P HA 0.236 nan 4.420 nan 0.000 0.249 158 P C 0.189 177.524 177.300 0.058 0.000 1.737 158 P CA 0.236 63.363 63.100 0.045 0.000 1.128 158 P CB 0.465 32.194 31.700 0.049 0.000 1.942 159 G N 0.800 109.627 108.800 0.045 0.000 3.259 159 G HA2 0.622 4.595 3.960 0.023 0.000 0.193 159 G HA3 0.622 4.595 3.960 0.023 0.000 0.193 159 G C -0.431 174.480 174.900 0.019 0.000 1.457 159 G CA 0.072 45.189 45.100 0.028 0.000 0.771 159 G HN 0.453 nan 8.290 nan 0.000 0.765 165 G N 0.868 109.745 108.800 0.130 0.000 3.515 165 G HA2 0.463 4.437 3.960 0.023 0.000 0.288 165 G HA3 0.463 4.437 3.960 0.023 0.000 0.288 165 G C -1.184 173.641 174.900 -0.125 0.000 1.012 165 G CA 0.176 45.289 45.100 0.021 0.000 1.689 165 G HN 0.072 nan 8.290 nan 0.000 0.572 166 Y N 0.124 120.608 120.300 0.305 0.000 2.544 166 Y HA 0.658 5.221 4.550 0.023 0.000 0.342 166 Y C -0.241 175.834 175.900 0.291 0.000 1.062 166 Y CA -1.399 56.819 58.100 0.196 0.000 1.023 166 Y CB 2.190 40.741 38.460 0.152 0.000 1.308 166 Y HN 0.436 nan 8.280 nan 0.000 0.457 167 F N -0.565 119.590 119.950 0.342 0.000 2.713 167 F HA 0.856 5.397 4.527 0.023 0.000 0.311 167 F C -2.063 173.822 175.800 0.143 0.000 1.141 167 F CA -1.479 56.652 58.000 0.218 0.000 0.939 167 F CB 1.259 40.328 39.000 0.115 0.000 1.325 167 F HN 0.247 nan 8.300 nan 0.000 0.453 168 I N 2.112 122.963 120.570 0.469 0.000 2.460 168 I HA 0.788 4.971 4.170 0.023 0.000 0.298 168 I C -0.422 175.871 176.117 0.292 0.000 0.989 168 I CA -1.002 60.460 61.300 0.269 0.000 1.173 168 I CB 1.821 39.866 38.000 0.075 0.000 1.338 168 I HN 0.923 nan 8.210 nan 0.000 0.456 169 A N 3.347 126.294 122.820 0.212 0.000 2.515 169 A HA 0.655 4.989 4.320 0.023 0.000 0.298 169 A C -0.221 177.401 177.584 0.063 0.000 1.059 169 A CA -0.382 51.754 52.037 0.165 0.000 0.698 169 A CB 1.770 20.954 19.000 0.307 0.000 1.289 169 A HN 0.605 nan 8.150 nan 0.000 0.404 170 S N 0.147 115.865 115.700 0.029 0.000 2.603 170 S HA 0.345 4.829 4.470 0.023 0.000 0.232 170 S C 0.361 174.960 174.600 -0.001 0.000 1.016 170 S CA 0.534 58.732 58.200 -0.002 0.000 0.976 170 S CB -0.073 63.119 63.200 -0.014 0.000 0.921 170 S HN 1.439 nan 8.310 nan 0.000 0.516 171 S N -0.930 114.783 115.700 0.023 0.000 2.588 171 S HA 0.374 4.858 4.470 0.023 0.000 0.269 171 S C 0.606 175.237 174.600 0.051 0.000 1.157 171 S CA -0.548 57.666 58.200 0.023 0.000 0.824 171 S CB 0.910 64.128 63.200 0.030 0.000 1.126 171 S HN -0.069 nan 8.310 nan 0.000 0.464 172 T N 1.164 115.738 114.554 0.034 0.000 2.684 172 T HA -0.146 4.218 4.350 0.023 0.000 0.267 172 T C 1.570 176.362 174.700 0.152 0.000 1.036 172 T CA 1.980 64.103 62.100 0.039 0.000 1.148 172 T CB -0.614 68.290 68.868 0.059 0.000 0.863 172 T HN 0.797 nan 8.240 nan 0.000 0.436 173 E N 0.950 121.247 120.200 0.162 0.000 2.058 173 E HA -0.247 4.117 4.350 0.023 0.000 0.194 173 E C 2.257 178.951 176.600 0.157 0.000 0.997 173 E CA 1.525 58.039 56.400 0.191 0.000 0.801 173 E CB -0.115 29.650 29.700 0.108 0.000 0.746 173 E HN 0.645 nan 8.360 nan 0.000 0.450 174 E N -0.337 119.917 120.200 0.090 0.000 2.110 174 E HA -0.223 4.141 4.350 0.023 0.000 0.193 174 E C 1.936 178.528 176.600 -0.013 0.000 0.988 174 E CA 1.152 57.567 56.400 0.025 0.000 0.804 174 E CB -0.369 29.338 29.700 0.013 0.000 0.745 174 E HN 0.398 nan 8.360 nan 0.000 0.458 175 F N 0.033 119.929 119.950 -0.090 0.000 2.091 175 F HA -0.312 4.229 4.527 0.023 0.000 0.299 175 F C 1.608 177.279 175.800 -0.215 0.000 1.103 175 F CA 1.796 59.730 58.000 -0.110 0.000 1.228 175 F CB -0.208 38.685 39.000 -0.178 0.000 0.984 175 F HN 0.106 nan 8.300 nan 0.000 0.477 176 Y N 0.171 120.670 120.300 0.333 0.000 2.286 176 Y HA -0.101 4.463 4.550 0.023 0.000 0.293 176 Y C 2.453 178.336 175.900 -0.029 0.000 1.124 176 Y CA 1.153 59.371 58.100 0.197 0.000 1.178 176 Y CB -0.854 37.721 38.460 0.191 0.000 1.010 176 Y HN -0.052 nan 8.280 nan 0.000 0.536 177 K N 1.337 121.779 120.400 0.070 0.000 2.020 177 K HA -0.229 4.105 4.320 0.023 0.000 0.212 177 K C 1.726 178.214 176.600 -0.187 0.000 1.050 177 K CA 1.816 58.077 56.287 -0.044 0.000 0.929 177 K CB -0.215 32.255 32.500 -0.050 0.000 0.714 177 K HN 0.310 nan 8.250 nan 0.000 0.443 178 K N -0.266 119.885 120.400 -0.415 0.000 2.062 178 K HA -0.015 4.319 4.320 0.023 0.000 0.205 178 K C 2.209 178.410 176.600 -0.665 0.000 1.051 178 K CA 0.931 56.802 56.287 -0.694 0.000 0.941 178 K CB -0.153 31.582 32.500 -1.276 0.000 0.719 178 K HN 0.185 nan 8.250 nan 0.000 0.440 179 A N 1.834 124.270 122.820 -0.641 0.000 1.873 179 A HA -0.240 4.094 4.320 0.023 0.000 0.218 179 A C 2.037 179.543 177.584 -0.131 0.000 1.193 179 A CA 1.638 53.531 52.037 -0.241 0.000 0.629 179 A CB -0.434 18.518 19.000 -0.080 0.000 0.826 179 A HN 0.185 nan 8.150 nan 0.000 0.447 180 E N -0.183 119.974 120.200 -0.072 0.000 2.058 180 E HA -0.242 4.121 4.350 0.023 0.000 0.194 180 E C 1.790 178.348 176.600 -0.070 0.000 0.997 180 E CA 1.650 58.027 56.400 -0.037 0.000 0.801 180 E CB -0.493 29.204 29.700 -0.004 0.000 0.746 180 E HN 0.704 nan 8.360 nan 0.000 0.450 181 D N 0.484 120.821 120.400 -0.104 0.000 2.106 181 D HA -0.172 4.482 4.640 0.023 0.000 0.191 181 D C 2.117 178.367 176.300 -0.083 0.000 0.997 181 D CA 1.182 55.125 54.000 -0.094 0.000 0.834 181 D CB -0.292 40.437 40.800 -0.120 0.000 0.956 181 D HN 0.126 nan 8.370 nan 0.000 0.448 182 L N -0.435 120.724 121.223 -0.106 0.000 2.201 182 L HA -0.080 4.273 4.340 0.023 0.000 0.212 182 L C 2.564 179.380 176.870 -0.091 0.000 1.105 182 L CA 0.838 55.624 54.840 -0.089 0.000 0.775 182 L CB -0.390 41.608 42.059 -0.101 0.000 0.913 182 L HN 0.114 nan 8.230 nan 0.000 0.440 183 K N 0.400 120.748 120.400 -0.088 0.000 1.991 183 K HA -0.123 4.210 4.320 0.023 0.000 0.207 183 K C 2.047 178.620 176.600 -0.045 0.000 1.045 183 K CA 0.897 57.144 56.287 -0.067 0.000 0.937 183 K CB 0.178 32.650 32.500 -0.047 0.000 0.720 183 K HN -0.025 nan 8.250 nan 0.000 0.438 184 K N 0.667 121.044 120.400 -0.039 0.000 2.362 184 K HA -0.115 4.218 4.320 0.023 0.000 0.200 184 K C 1.941 178.524 176.600 -0.029 0.000 1.046 184 K CA 0.905 57.174 56.287 -0.029 0.000 0.952 184 K CB -0.028 32.455 32.500 -0.027 0.000 0.753 184 K HN 0.179 nan 8.250 nan 0.000 0.466 185 R N -0.333 120.146 120.500 -0.034 0.000 2.280 185 R HA 0.015 4.369 4.340 0.023 0.000 0.195 185 R C 0.268 176.553 176.300 -0.025 0.000 0.935 185 R CA 0.619 56.702 56.100 -0.028 0.000 1.033 185 R CB 0.405 30.688 30.300 -0.030 0.000 0.964 185 R HN 0.278 nan 8.270 nan 0.000 0.489 186 G N 0.777 109.558 108.800 -0.031 0.000 2.303 186 G HA2 -0.209 3.765 3.960 0.023 0.000 0.260 186 G HA3 -0.209 3.765 3.960 0.023 0.000 0.260 186 G C 0.217 175.100 174.900 -0.029 0.000 1.106 186 G CA 0.168 45.252 45.100 -0.027 0.000 0.900 186 G HN 0.358 nan 8.290 nan 0.000 0.495 187 I N -1.513 119.029 120.570 -0.046 0.000 4.530 187 I HA 0.350 4.534 4.170 0.023 0.000 0.318 187 I C 0.803 176.867 176.117 -0.089 0.000 1.257 187 I CA 0.224 61.494 61.300 -0.049 0.000 1.301 187 I CB 0.382 38.358 38.000 -0.039 0.000 1.297 187 I HN 0.127 nan 8.210 nan 0.000 0.451 188 L N 1.040 122.188 121.223 -0.125 0.000 2.386 188 L HA 0.452 4.805 4.340 0.023 0.000 0.271 188 L C -0.133 176.672 176.870 -0.109 0.000 0.993 188 L CA -0.562 54.172 54.840 -0.177 0.000 0.819 188 L CB 2.193 44.033 42.059 -0.365 0.000 1.294 188 L HN 0.059 nan 8.230 nan 0.000 0.414 189 T N -3.601 110.908 114.554 -0.075 0.000 2.944 189 T HA 0.230 4.594 4.350 0.023 0.000 0.284 189 T C 0.573 175.262 174.700 -0.018 0.000 1.010 189 T CA -0.784 61.295 62.100 -0.035 0.000 1.025 189 T CB 1.579 70.438 68.868 -0.015 0.000 1.079 189 T HN 0.494 nan 8.240 nan 0.000 0.516 190 D N 0.487 120.891 120.400 0.007 0.000 2.265 190 D HA -0.104 4.549 4.640 0.023 0.000 0.208 190 D C 1.769 178.099 176.300 0.050 0.000 0.977 190 D CA 0.898 54.920 54.000 0.036 0.000 0.871 190 D CB 0.227 41.050 40.800 0.038 0.000 0.925 190 D HN 0.614 nan 8.370 nan 0.000 0.485 191 E N 0.990 121.211 120.200 0.036 0.000 2.072 191 E HA -0.118 4.246 4.350 0.023 0.000 0.190 191 E C 1.590 178.230 176.600 0.066 0.000 0.982 191 E CA 0.650 57.076 56.400 0.043 0.000 0.803 191 E CB -0.293 29.424 29.700 0.029 0.000 0.755 191 E HN 0.377 nan 8.360 nan 0.000 0.453 192 D N 1.071 121.507 120.400 0.060 0.000 2.117 192 D HA -0.083 4.571 4.640 0.023 0.000 0.198 192 D C 2.005 178.448 176.300 0.238 0.000 0.982 192 D CA 0.537 54.606 54.000 0.115 0.000 0.828 192 D CB -0.044 40.768 40.800 0.020 0.000 0.967 192 D HN 0.130 nan 8.370 nan 0.000 0.464 193 I N 1.219 121.876 120.570 0.146 0.000 2.454 193 I HA -0.169 4.015 4.170 0.023 0.000 0.254 193 I C 2.356 178.656 176.117 0.305 0.000 1.156 193 I CA 0.585 62.047 61.300 0.270 0.000 1.433 193 I CB -1.064 37.045 38.000 0.182 0.000 1.082 193 I HN -0.121 nan 8.210 nan 0.000 0.432 194 A N 0.781 123.708 122.820 0.179 0.000 1.935 194 A HA -0.141 4.192 4.320 0.023 0.000 0.214 194 A C 2.064 179.676 177.584 0.047 0.000 1.178 194 A CA 1.157 53.261 52.037 0.112 0.000 0.640 194 A CB -0.618 18.424 19.000 0.071 0.000 0.825 194 A HN 0.363 nan 8.150 nan 0.000 0.447 195 N N 0.908 119.642 118.700 0.057 0.000 2.520 195 N HA 0.034 4.787 4.740 0.023 0.000 0.185 195 N C 0.707 176.092 175.510 -0.209 0.000 1.068 195 N CA 0.697 53.721 53.050 -0.043 0.000 0.911 195 N CB -0.590 37.936 38.487 0.064 0.000 0.961 195 N HN 0.395 nan 8.380 nan 0.000 0.446 196 A N 0.590 123.395 122.820 -0.026 0.000 2.600 196 A HA -0.106 4.228 4.320 0.023 0.000 0.244 196 A C -0.661 176.679 177.584 -0.408 0.000 1.016 196 A CA 0.537 52.438 52.037 -0.227 0.000 0.778 196 A CB -0.563 18.506 19.000 0.115 0.000 0.920 196 A HN 0.519 nan 8.150 nan 0.000 0.513 197 H N 1.325 120.207 119.070 -0.314 0.000 2.541 197 H HA 0.517 5.087 4.556 0.023 0.000 0.316 197 H C -0.333 174.881 175.328 -0.191 0.000 1.043 197 H CA -0.234 55.701 56.048 -0.188 0.000 1.232 197 H CB 0.956 30.624 29.762 -0.156 0.000 1.406 197 H HN 0.583 nan 8.280 nan 0.000 0.469 198 I N 3.929 124.507 120.570 0.013 0.000 2.354 198 I HA 0.274 4.458 4.170 0.023 0.000 0.292 198 I C -0.161 176.059 176.117 0.171 0.000 0.989 198 I CA -0.465 60.865 61.300 0.051 0.000 1.188 198 I CB 1.144 39.188 38.000 0.073 0.000 1.342 198 I HN 0.671 nan 8.210 nan 0.000 0.457 199 E N 4.674 124.969 120.200 0.158 0.000 2.393 199 E HA 0.343 4.707 4.350 0.023 0.000 0.273 199 E C -0.983 175.772 176.600 0.258 0.000 0.918 199 E CA -1.047 55.496 56.400 0.238 0.000 0.773 199 E CB 1.597 31.361 29.700 0.106 0.000 1.275 199 E HN 0.541 nan 8.360 nan 0.000 0.451 200 E N 1.399 121.809 120.200 0.349 0.000 2.708 200 E HA -0.175 4.189 4.350 0.023 0.000 0.260 200 E C -1.306 175.391 176.600 0.161 0.000 0.937 200 E CA 0.074 56.647 56.400 0.289 0.000 0.953 200 E CB 0.329 30.166 29.700 0.229 0.000 0.915 200 E HN 0.555 nan 8.360 nan 0.000 0.487 201 Y N 5.024 125.353 120.300 0.049 0.000 2.486 201 Y HA 0.233 4.796 4.550 0.023 0.000 0.348 201 Y C -0.674 175.236 175.900 0.015 0.000 1.000 201 Y CA -0.671 57.430 58.100 0.002 0.000 1.253 201 Y CB 0.633 39.089 38.460 -0.006 0.000 1.140 201 Y HN 0.253 nan 8.280 nan 0.000 0.526 202 V N 7.686 127.479 119.914 -0.201 0.000 2.461 202 V HA 0.152 4.285 4.120 0.023 0.000 0.275 202 V C -0.354 175.709 176.094 -0.051 0.000 1.047 202 V CA -0.708 61.554 62.300 -0.062 0.000 0.955 202 V CB 1.011 32.804 31.823 -0.051 0.000 0.988 202 V HN 0.541 nan 8.190 nan 0.000 0.471 203 V N 5.363 125.346 119.914 0.116 0.000 2.318 203 V HA 0.894 5.027 4.120 0.023 0.000 0.271 203 V C 0.677 176.829 176.094 0.097 0.000 1.030 203 V CA 0.500 62.895 62.300 0.158 0.000 0.844 203 V CB 0.404 32.342 31.823 0.192 0.000 1.015 203 V HN 1.122 nan 8.190 nan 0.000 0.460 204 G N 3.447 112.292 108.800 0.076 0.000 2.427 204 G HA2 0.536 4.509 3.960 0.023 0.000 0.306 204 G HA3 0.536 4.509 3.960 0.023 0.000 0.306 204 G C -0.622 174.314 174.900 0.060 0.000 1.280 204 G CA -0.039 45.109 45.100 0.081 0.000 0.837 204 G HN 0.596 nan 8.290 nan 0.000 0.482 205 T N -1.009 113.595 114.554 0.084 0.000 2.799 205 T HA 0.493 4.857 4.350 0.023 0.000 0.286 205 T C 0.095 174.736 174.700 -0.097 0.000 0.973 205 T CA -0.688 61.397 62.100 -0.026 0.000 1.035 205 T CB 1.532 70.390 68.868 -0.016 0.000 0.932 205 T HN 0.596 nan 8.240 nan 0.000 0.469 206 N N 2.327 120.901 118.700 -0.210 0.000 2.442 206 N HA 0.211 4.964 4.740 0.023 0.000 0.265 206 N C -1.448 173.802 175.510 -0.432 0.000 1.138 206 N CA -0.417 52.553 53.050 -0.134 0.000 0.956 206 N CB 0.251 38.715 38.487 -0.037 0.000 1.067 206 N HN 0.491 nan 8.380 nan 0.000 0.474 207 F N 3.328 123.313 119.950 0.058 0.000 2.500 207 F HA 0.310 4.850 4.527 0.021 0.000 0.349 207 F C -0.040 175.728 175.800 -0.053 0.000 1.127 207 F CA -0.918 57.080 58.000 -0.003 0.000 0.998 207 F CB 0.977 39.957 39.000 -0.033 0.000 1.237 207 F HN 0.334 nan 8.300 nan 0.000 0.439 208 C N 5.406 124.735 119.300 0.048 0.000 2.322 208 C HA 0.490 4.963 4.460 0.023 0.000 0.343 208 C C 0.568 175.350 174.990 -0.346 0.000 1.190 208 C CA -0.972 57.974 59.018 -0.120 0.000 1.704 208 C CB -1.477 26.220 27.740 -0.071 0.000 2.293 208 C HN 0.568 nan 8.230 nan 0.000 0.523 209 I N 4.827 125.195 120.570 -0.337 0.000 2.315 209 I HA 0.207 4.391 4.170 0.023 0.000 0.291 209 I C 0.283 176.044 176.117 -0.593 0.000 1.006 209 I CA 0.053 61.073 61.300 -0.467 0.000 1.265 209 I CB 0.428 38.170 38.000 -0.430 0.000 1.387 209 I HN 0.594 nan 8.210 nan 0.000 0.475 210 H N 6.977 125.871 119.070 -0.294 0.000 2.597 210 H HA 0.335 4.905 4.556 0.024 0.000 0.303 210 H C -0.980 174.143 175.328 -0.341 0.000 1.057 210 H CA -0.279 55.681 56.048 -0.148 0.000 1.261 210 H CB 0.529 30.370 29.762 0.131 0.000 1.397 210 H HN 0.440 nan 8.280 nan 0.000 0.461 211 Y N 1.542 121.659 120.300 -0.305 0.000 2.534 211 Y HA 0.341 4.905 4.550 0.024 0.000 0.329 211 Y C -0.314 175.467 175.900 -0.198 0.000 1.154 211 Y CA -1.046 56.786 58.100 -0.447 0.000 1.192 211 Y CB 1.729 39.498 38.460 -1.152 0.000 1.275 211 Y HN 0.457 nan 8.280 nan 0.000 0.491 212 F N 1.920 121.898 119.950 0.046 0.000 2.562 212 F HA 0.352 4.897 4.527 0.029 0.000 0.319 212 F C -1.646 174.317 175.800 0.271 0.000 1.154 212 F CA -1.177 56.919 58.000 0.159 0.000 0.931 212 F CB 0.794 39.868 39.000 0.123 0.000 1.198 212 F HN 0.443 nan 8.300 nan 0.000 0.444 213 Y N 5.337 125.593 120.300 -0.074 0.000 2.367 213 Y HA 0.442 5.007 4.550 0.024 0.000 0.342 213 Y C -0.318 175.489 175.900 -0.156 0.000 0.979 213 Y CA -0.370 57.745 58.100 0.025 0.000 1.161 213 Y CB 1.137 39.645 38.460 0.081 0.000 1.155 213 Y HN 0.508 nan 8.280 nan 0.000 0.503 214 S N 8.932 124.326 115.700 -0.510 0.000 2.411 214 S HA 0.312 4.796 4.470 0.023 0.000 0.294 214 S C -1.737 172.397 174.600 -0.778 0.000 1.115 214 S CA -1.667 56.335 58.200 -0.330 0.000 1.071 214 S CB 0.750 63.957 63.200 0.012 0.000 0.967 214 S HN 0.681 nan 8.310 nan 0.000 0.488 215 P HA -0.034 nan 4.420 nan 0.000 0.225 215 P C 1.427 178.653 177.300 -0.122 0.000 1.156 215 P CA 0.644 63.590 63.100 -0.256 0.000 0.787 215 P CB 0.058 31.745 31.700 -0.022 0.000 0.802 216 L N -0.246 120.929 121.223 -0.081 0.000 2.027 216 L HA -0.085 4.269 4.340 0.023 0.000 0.206 216 L C 2.302 179.147 176.870 -0.041 0.000 1.074 216 L CA 1.671 56.495 54.840 -0.027 0.000 0.745 216 L CB -0.842 41.227 42.059 0.016 0.000 0.898 216 L HN -0.028 nan 8.230 nan 0.000 0.433 217 K N -0.587 119.768 120.400 -0.075 0.000 2.393 217 K HA -0.013 4.321 4.320 0.023 0.000 0.193 217 K C -0.110 176.449 176.600 -0.068 0.000 1.026 217 K CA 0.048 56.302 56.287 -0.056 0.000 1.064 217 K CB 0.133 32.610 32.500 -0.038 0.000 0.833 217 K HN 0.058 nan 8.250 nan 0.000 0.521 218 D N 2.580 122.890 120.400 -0.150 0.000 2.803 218 D HA -0.208 4.445 4.640 0.023 0.000 0.233 218 D C -0.953 175.367 176.300 0.033 0.000 1.182 218 D CA 1.012 54.974 54.000 -0.062 0.000 0.726 218 D CB -0.716 40.133 40.800 0.082 0.000 0.987 218 D HN 0.388 nan 8.370 nan 0.000 0.412 219 E N -0.011 120.134 120.200 -0.092 0.000 2.321 219 E HA 0.437 4.801 4.350 0.023 0.000 0.278 219 E C -1.191 175.535 176.600 0.210 0.000 0.902 219 E CA -0.985 55.475 56.400 0.101 0.000 0.758 219 E CB 1.595 31.332 29.700 0.062 0.000 1.213 219 E HN -0.004 nan 8.360 nan 0.000 0.426 220 V N 3.798 123.936 119.914 0.374 0.000 2.432 220 V HA 0.262 4.396 4.120 0.023 0.000 0.275 220 V C -0.278 176.102 176.094 0.476 0.000 1.043 220 V CA -0.183 62.402 62.300 0.476 0.000 0.925 220 V CB 1.239 33.355 31.823 0.489 0.000 0.985 220 V HN 0.630 nan 8.190 nan 0.000 0.466 221 E N 3.543 124.010 120.200 0.444 0.000 2.207 221 E HA 0.520 4.883 4.350 0.023 0.000 0.270 221 E C -1.039 175.770 176.600 0.350 0.000 0.927 221 E CA -0.980 55.687 56.400 0.446 0.000 0.799 221 E CB 2.499 32.344 29.700 0.242 0.000 1.172 221 E HN 0.461 nan 8.360 nan 0.000 0.404 222 L N 3.935 125.339 121.223 0.301 0.000 2.264 222 L HA 0.141 4.494 4.340 0.023 0.000 0.289 222 L C -0.313 176.588 176.870 0.051 0.000 1.044 222 L CA 0.084 54.833 54.840 -0.152 0.000 0.807 222 L CB 0.515 42.202 42.059 -0.621 0.000 1.192 222 L HN 0.648 nan 8.230 nan 0.000 0.425 223 L N 4.186 125.392 121.223 -0.028 0.000 2.388 223 L HA 0.553 4.906 4.340 0.023 0.000 0.209 223 L C 0.929 177.634 176.870 -0.274 0.000 1.061 223 L CA 1.006 55.889 54.840 0.071 0.000 0.834 223 L CB -0.439 41.763 42.059 0.238 0.000 1.029 223 L HN 0.809 nan 8.230 nan 0.000 0.473 224 G N -0.797 107.764 108.800 -0.399 0.000 2.342 224 G HA2 0.461 4.435 3.960 0.023 0.000 0.297 224 G HA3 0.461 4.435 3.960 0.023 0.000 0.297 224 G C -1.522 173.268 174.900 -0.183 0.000 1.313 224 G CA -0.620 44.119 45.100 -0.602 0.000 0.830 224 G HN -0.117 nan 8.290 nan 0.000 0.506 225 M N 1.008 120.594 119.600 -0.023 0.000 2.470 225 M HA 0.430 4.923 4.480 0.023 0.000 0.285 225 M C -1.755 174.667 176.300 0.203 0.000 1.213 225 M CA -0.863 54.511 55.300 0.124 0.000 0.901 225 M CB 3.025 35.698 32.600 0.120 0.000 1.718 225 M HN 0.821 nan 8.290 nan 0.000 0.469 226 D N 1.412 121.948 120.400 0.226 0.000 2.552 226 D HA 0.540 5.193 4.640 0.023 0.000 0.239 226 D C -1.651 174.697 176.300 0.080 0.000 1.139 226 D CA -0.762 53.341 54.000 0.172 0.000 0.914 226 D CB 2.406 43.354 40.800 0.247 0.000 1.461 226 D HN 0.661 nan 8.370 nan 0.000 0.462 227 K N 0.237 120.651 120.400 0.023 0.000 2.203 227 K HA 0.508 4.842 4.320 0.023 0.000 0.251 227 K C -0.186 176.453 176.600 0.064 0.000 0.944 227 K CA -0.974 55.310 56.287 -0.006 0.000 0.829 227 K CB 2.101 34.540 32.500 -0.102 0.000 1.125 227 K HN 0.145 nan 8.250 nan 0.000 0.430 228 R N 1.553 122.114 120.500 0.103 0.000 2.641 228 R HA 0.125 4.479 4.340 0.023 0.000 0.269 228 R C -0.844 175.578 176.300 0.204 0.000 1.074 228 R CA -0.367 55.823 56.100 0.150 0.000 1.133 228 R CB 0.020 30.412 30.300 0.154 0.000 1.029 228 R HN 0.667 nan 8.270 nan 0.000 0.488 229 Y N 1.373 121.693 120.300 0.033 0.000 2.447 229 Y HA 0.283 4.848 4.550 0.024 0.000 0.325 229 Y C -0.684 175.226 175.900 0.016 0.000 0.976 229 Y CA -0.910 57.199 58.100 0.016 0.000 1.280 229 Y CB 0.866 39.334 38.460 0.014 0.000 1.104 229 Y HN 0.546 nan 8.280 nan 0.000 0.486 230 E N 2.246 122.405 120.200 -0.068 0.000 2.212 230 E HA 0.545 4.909 4.350 0.023 0.000 0.268 230 E C -1.106 175.359 176.600 -0.226 0.000 0.902 230 E CA -0.941 55.396 56.400 -0.105 0.000 0.779 230 E CB 2.114 31.803 29.700 -0.018 0.000 1.172 230 E HN 0.392 nan 8.360 nan 0.000 0.409 231 S N 1.110 116.698 115.700 -0.187 0.000 2.482 231 S HA 0.187 4.670 4.470 0.023 0.000 0.303 231 S C 0.193 174.698 174.600 -0.159 0.000 1.091 231 S CA -0.752 57.333 58.200 -0.192 0.000 1.057 231 S CB 0.562 63.668 63.200 -0.158 0.000 1.031 231 S HN 0.637 nan 8.310 nan 0.000 0.485 232 N N 4.157 122.748 118.700 -0.181 0.000 2.336 232 N HA -0.009 4.745 4.740 0.023 0.000 0.189 232 N C 1.220 176.596 175.510 -0.224 0.000 1.113 232 N CA 0.091 53.036 53.050 -0.174 0.000 0.858 232 N CB -0.399 38.017 38.487 -0.119 0.000 0.970 232 N HN 0.523 nan 8.380 nan 0.000 0.471 233 I N 1.379 121.743 120.570 -0.343 0.000 2.151 233 I HA -0.251 3.933 4.170 0.023 0.000 0.243 233 I C 0.919 176.915 176.117 -0.202 0.000 1.080 233 I CA 1.679 62.757 61.300 -0.369 0.000 1.339 233 I CB -0.346 37.229 38.000 -0.708 0.000 1.039 233 I HN 0.051 nan 8.210 nan 0.000 0.409 234 D N -0.023 120.267 120.400 -0.184 0.000 2.312 234 D HA -0.019 4.635 4.640 0.023 0.000 0.211 234 D C 2.111 178.357 176.300 -0.090 0.000 0.964 234 D CA 1.144 55.084 54.000 -0.101 0.000 0.877 234 D CB -0.197 40.552 40.800 -0.085 0.000 0.924 234 D HN 0.559 nan 8.370 nan 0.000 0.515 235 G N 0.802 109.522 108.800 -0.133 0.000 2.426 235 G HA2 -0.138 3.836 3.960 0.023 0.000 0.214 235 G HA3 -0.138 3.836 3.960 0.023 0.000 0.214 235 G C 1.554 176.415 174.900 -0.066 0.000 1.156 235 G CA 0.019 45.066 45.100 -0.090 0.000 0.802 235 G HN 0.181 nan 8.290 nan 0.000 0.534 236 L N 1.921 123.093 121.223 -0.086 0.000 1.989 236 L HA -0.065 4.289 4.340 0.023 0.000 0.211 236 L C 2.829 179.673 176.870 -0.044 0.000 1.071 236 L CA 2.293 57.092 54.840 -0.068 0.000 0.749 236 L CB -0.745 41.260 42.059 -0.090 0.000 0.890 236 L HN 0.221 nan 8.230 nan 0.000 0.431 237 V N -2.608 117.281 119.914 -0.042 0.000 3.444 237 V HA -0.022 4.111 4.120 0.023 0.000 0.271 237 V C 2.269 178.359 176.094 -0.006 0.000 1.188 237 V CA 1.127 63.416 62.300 -0.018 0.000 1.168 237 V CB -1.182 30.638 31.823 -0.006 0.000 0.810 237 V HN 0.494 nan 8.190 nan 0.000 0.500 238 R N 0.010 120.505 120.500 -0.009 0.000 2.334 238 R HA 0.405 4.758 4.340 0.023 0.000 0.216 238 R C 0.280 176.578 176.300 -0.003 0.000 0.905 238 R CA -0.128 55.973 56.100 0.002 0.000 1.064 238 R CB 0.123 30.428 30.300 0.009 0.000 1.046 238 R HN 0.527 nan 8.270 nan 0.000 0.508 239 I N 2.774 123.338 120.570 -0.010 0.000 2.365 239 I HA 0.228 4.411 4.170 0.023 0.000 0.291 239 I C -2.089 174.023 176.117 -0.007 0.000 1.004 239 I CA -2.407 58.887 61.300 -0.010 0.000 1.311 239 I CB 1.428 39.418 38.000 -0.015 0.000 1.401 239 I HN -0.174 nan 8.210 nan 0.000 0.491 240 P HA -0.016 nan 4.420 nan 0.000 0.267 240 P C 0.386 177.683 177.300 -0.005 0.000 1.200 240 P CA 0.025 63.123 63.100 -0.003 0.000 0.772 240 P CB 0.790 32.488 31.700 -0.003 0.000 0.855 241 A N 3.973 126.790 122.820 -0.004 0.000 1.917 241 A HA -0.281 4.053 4.320 0.023 0.000 0.219 241 A C 1.900 179.480 177.584 -0.007 0.000 1.182 241 A CA 1.890 53.923 52.037 -0.006 0.000 0.633 241 A CB -1.045 17.952 19.000 -0.005 0.000 0.819 241 A HN 0.546 nan 8.150 nan 0.000 0.448 242 K N -0.383 120.014 120.400 -0.005 0.000 2.063 242 K HA -0.159 4.175 4.320 0.023 0.000 0.208 242 K C 1.513 178.109 176.600 -0.007 0.000 1.048 242 K CA 1.606 57.890 56.287 -0.006 0.000 0.928 242 K CB -0.212 32.285 32.500 -0.004 0.000 0.713 242 K HN 0.532 nan 8.250 nan 0.000 0.442 243 D N 0.471 120.867 120.400 -0.007 0.000 2.183 243 D HA -0.125 4.528 4.640 0.023 0.000 0.203 243 D C 1.913 178.206 176.300 -0.010 0.000 0.969 243 D CA 0.939 54.934 54.000 -0.008 0.000 0.842 243 D CB 0.017 40.812 40.800 -0.008 0.000 0.957 243 D HN 0.295 nan 8.370 nan 0.000 0.484 244 Q N 0.337 120.130 119.800 -0.011 0.000 2.124 244 Q HA -0.064 4.290 4.340 0.023 0.000 0.202 244 Q C 2.474 178.466 176.000 -0.013 0.000 0.977 244 Q CA 0.678 56.473 55.803 -0.014 0.000 0.850 244 Q CB -0.019 28.710 28.738 -0.014 0.000 0.901 244 Q HN 0.327 nan 8.270 nan 0.000 0.429 245 L N 0.322 121.538 121.223 -0.012 0.000 2.201 245 L HA -0.154 4.200 4.340 0.023 0.000 0.212 245 L C 1.608 178.471 176.870 -0.012 0.000 1.105 245 L CA 0.969 55.802 54.840 -0.012 0.000 0.775 245 L CB -0.255 41.798 42.059 -0.010 0.000 0.913 245 L HN 0.233 nan 8.230 nan 0.000 0.440 246 E N -0.352 119.841 120.200 -0.011 0.000 2.502 246 E HA 0.081 4.445 4.350 0.023 0.000 0.194 246 E C 0.321 176.914 176.600 -0.012 0.000 1.062 246 E CA 0.054 56.447 56.400 -0.010 0.000 0.867 246 E CB 0.258 29.953 29.700 -0.009 0.000 0.888 246 E HN 0.441 nan 8.360 nan 0.000 0.510 247 M N 0.588 120.180 119.600 -0.013 0.000 2.537 247 M HA 0.289 4.783 4.480 0.023 0.000 0.324 247 M C -0.344 175.946 176.300 -0.015 0.000 1.187 247 M CA -0.729 54.563 55.300 -0.014 0.000 0.993 247 M CB 1.462 34.053 32.600 -0.015 0.000 1.666 247 M HN -0.243 nan 8.290 nan 0.000 0.461 248 N N 3.177 121.868 118.700 -0.016 0.000 2.955 248 N HA 0.452 5.206 4.740 0.023 0.000 0.242 248 N C -1.515 173.985 175.510 -0.016 0.000 1.123 248 N CA 0.004 53.044 53.050 -0.017 0.000 0.949 248 N CB 1.089 39.566 38.487 -0.017 0.000 1.214 248 N HN 0.634 nan 8.380 nan 0.000 0.504 249 I N 1.063 121.623 120.570 -0.016 0.000 2.569 249 I HA 0.322 4.505 4.170 0.023 0.000 0.290 249 I C -1.112 175.000 176.117 -0.008 0.000 1.088 249 I CA -0.778 60.513 61.300 -0.014 0.000 1.047 249 I CB 1.633 39.621 38.000 -0.020 0.000 1.237 249 I HN 0.151 nan 8.210 nan 0.000 0.421 250 N N 8.303 127.004 118.700 0.003 0.000 2.473 250 N HA 0.470 5.223 4.740 0.023 0.000 0.291 250 N C -2.604 172.920 175.510 0.023 0.000 1.083 250 N CA -1.259 51.809 53.050 0.030 0.000 0.951 250 N CB 1.012 39.532 38.487 0.054 0.000 1.164 250 N HN 0.382 nan 8.380 nan 0.000 0.480 251 P HA 0.055 nan 4.420 nan 0.000 0.271 251 P C -0.985 176.298 177.300 -0.028 0.000 1.220 251 P CA -0.177 62.882 63.100 -0.069 0.000 0.768 251 P CB 0.880 32.554 31.700 -0.043 0.000 0.848 252 S N 2.150 117.742 115.700 -0.179 0.000 2.638 252 S HA 0.568 5.052 4.470 0.023 0.000 0.302 252 S C -0.765 173.614 174.600 -0.369 0.000 1.096 252 S CA -0.624 57.550 58.200 -0.043 0.000 0.953 252 S CB 1.177 64.405 63.200 0.048 0.000 1.107 252 S HN 0.391 nan 8.310 nan 0.000 0.503 253 Y N 0.102 120.348 120.300 -0.090 0.000 2.577 253 Y HA 0.362 4.925 4.550 0.022 0.000 0.307 253 Y C -0.412 175.429 175.900 -0.097 0.000 0.940 253 Y CA -0.849 57.117 58.100 -0.223 0.000 1.132 253 Y CB 0.531 38.618 38.460 -0.622 0.000 1.184 253 Y HN 0.456 nan 8.280 nan 0.000 0.611 254 V N 2.395 122.346 119.914 0.061 0.000 2.470 254 V HA -0.006 4.127 4.120 0.023 0.000 0.276 254 V C 0.530 176.654 176.094 0.049 0.000 1.040 254 V CA -0.558 61.790 62.300 0.080 0.000 1.008 254 V CB 0.589 32.446 31.823 0.057 0.000 0.990 254 V HN 0.325 nan 8.190 nan 0.000 0.477 255 I N 5.953 126.573 120.570 0.084 0.000 2.664 255 I HA 0.058 4.241 4.170 0.023 0.000 0.284 255 I C 1.419 177.573 176.117 0.061 0.000 1.154 255 I CA 1.144 62.493 61.300 0.082 0.000 1.402 255 I CB 1.147 39.214 38.000 0.111 0.000 1.395 255 I HN 0.882 nan 8.210 nan 0.000 0.545 256 T N 2.805 117.384 114.554 0.041 0.000 2.971 256 T HA 0.636 5.000 4.350 0.023 0.000 0.252 256 T C 0.579 175.335 174.700 0.093 0.000 1.022 256 T CA 0.203 62.324 62.100 0.036 0.000 0.980 256 T CB 0.016 68.860 68.868 -0.041 0.000 1.044 256 T HN 0.846 nan 8.240 nan 0.000 0.501 257 G N 0.358 109.246 108.800 0.145 0.000 2.340 257 G HA2 0.479 4.453 3.960 0.023 0.000 0.299 257 G HA3 0.479 4.453 3.960 0.023 0.000 0.299 257 G C -2.369 172.646 174.900 0.193 0.000 1.291 257 G CA -1.004 44.205 45.100 0.182 0.000 0.841 257 G HN 0.296 nan 8.290 nan 0.000 0.500 258 N N -0.902 117.875 118.700 0.128 0.000 2.329 258 N HA 0.599 5.352 4.740 0.023 0.000 0.282 258 N C -1.503 174.007 175.510 0.000 0.000 1.198 258 N CA -0.575 52.527 53.050 0.087 0.000 0.790 258 N CB 2.869 41.412 38.487 0.094 0.000 1.579 258 N HN 0.418 nan 8.380 nan 0.000 0.475 259 I N 1.428 121.983 120.570 -0.025 0.000 2.498 259 I HA 0.351 4.535 4.170 0.023 0.000 0.290 259 I C -2.370 173.736 176.117 -0.019 0.000 1.032 259 I CA -2.151 59.099 61.300 -0.083 0.000 1.073 259 I CB 2.777 40.672 38.000 -0.176 0.000 1.251 259 I HN 0.194 nan 8.210 nan 0.000 0.426 260 P HA 0.182 nan 4.420 nan 0.000 0.271 260 P C -0.923 176.379 177.300 0.003 0.000 1.218 260 P CA -0.108 63.004 63.100 0.021 0.000 0.780 260 P CB 2.010 33.715 31.700 0.008 0.000 0.901 261 V N 2.825 122.764 119.914 0.041 0.000 3.120 261 V HA 0.545 4.678 4.120 0.023 0.000 0.303 261 V C -0.949 175.239 176.094 0.156 0.000 1.238 261 V CA -0.849 61.490 62.300 0.065 0.000 1.008 261 V CB 2.536 34.365 31.823 0.010 0.000 1.064 261 V HN 0.485 nan 8.190 nan 0.000 0.434 262 V N 3.681 123.702 119.914 0.178 0.000 2.864 262 V HA 0.722 4.855 4.120 0.023 0.000 0.314 262 V C -0.391 175.886 176.094 0.305 0.000 1.073 262 V CA -0.738 61.701 62.300 0.233 0.000 0.956 262 V CB 1.769 33.589 31.823 -0.004 0.000 1.023 262 V HN 0.913 nan 8.190 nan 0.000 0.435 263 I N 1.928 122.636 120.570 0.229 0.000 2.664 263 I HA 0.498 4.682 4.170 0.023 0.000 0.308 263 I C 0.826 176.950 176.117 0.012 0.000 0.984 263 I CA -1.028 60.249 61.300 -0.038 0.000 1.213 263 I CB 1.306 39.040 38.000 -0.443 0.000 1.379 263 I HN 0.931 nan 8.210 nan 0.000 0.501 264 R N 4.377 124.855 120.500 -0.035 0.000 2.502 264 R HA -0.080 4.273 4.340 0.023 0.000 0.292 264 R C 0.999 177.293 176.300 -0.010 0.000 0.998 264 R CA 0.418 56.515 56.100 -0.006 0.000 1.056 264 R CB 0.473 30.766 30.300 -0.012 0.000 0.939 264 R HN 0.750 nan 8.270 nan 0.000 0.411 265 E N 2.047 122.260 120.200 0.022 0.000 2.110 265 E HA -0.186 4.177 4.350 0.023 0.000 0.193 265 E C 1.333 177.949 176.600 0.026 0.000 0.988 265 E CA 1.597 58.022 56.400 0.041 0.000 0.804 265 E CB 0.108 29.837 29.700 0.049 0.000 0.745 265 E HN 0.826 nan 8.360 nan 0.000 0.458 266 S N 0.101 115.809 115.700 0.013 0.000 2.493 266 S HA -0.109 4.374 4.470 0.023 0.000 0.243 266 S C 1.691 176.292 174.600 0.001 0.000 0.991 266 S CA 0.636 58.843 58.200 0.011 0.000 0.957 266 S CB -0.255 62.950 63.200 0.008 0.000 0.756 266 S HN 0.304 nan 8.310 nan 0.000 0.521 267 L N 0.095 121.304 121.223 -0.024 0.000 2.607 267 L HA 0.321 4.675 4.340 0.023 0.000 0.228 267 L C 1.900 178.742 176.870 -0.047 0.000 1.123 267 L CA 0.030 54.838 54.840 -0.054 0.000 0.890 267 L CB -0.248 41.736 42.059 -0.125 0.000 1.103 267 L HN 0.303 nan 8.230 nan 0.000 0.468 268 L N 0.345 121.568 121.223 -0.000 0.000 2.141 268 L HA -0.097 4.256 4.340 0.023 0.000 0.209 268 L C -0.260 176.732 176.870 0.203 0.000 1.094 268 L CA 1.110 55.981 54.840 0.053 0.000 0.763 268 L CB -1.399 40.744 42.059 0.139 0.000 0.908 268 L HN 0.227 nan 8.230 nan 0.000 0.437 269 P HA -0.219 nan 4.420 nan 0.000 0.216 269 P C 1.508 178.889 177.300 0.135 0.000 1.150 269 P CA 1.249 64.445 63.100 0.160 0.000 0.837 269 P CB 0.042 31.791 31.700 0.080 0.000 0.786 270 Q N -0.163 119.678 119.800 0.069 0.000 2.046 270 Q HA -0.126 4.228 4.340 0.023 0.000 0.200 270 Q C 1.945 177.973 176.000 0.046 0.000 0.975 270 Q CA 1.556 57.384 55.803 0.042 0.000 0.836 270 Q CB -0.526 28.214 28.738 0.002 0.000 0.896 270 Q HN -0.005 nan 8.270 nan 0.000 0.428 271 V N 0.522 120.435 119.914 -0.002 0.000 2.282 271 V HA -0.275 3.859 4.120 0.023 0.000 0.249 271 V C 2.009 178.133 176.094 0.051 0.000 1.057 271 V CA 2.009 64.275 62.300 -0.056 0.000 1.032 271 V CB -0.683 30.965 31.823 -0.292 0.000 0.645 271 V HN 0.362 nan 8.190 nan 0.000 0.447 272 F N 0.140 120.155 119.950 0.109 0.000 2.163 272 F HA -0.128 4.411 4.527 0.020 0.000 0.297 272 F C 2.505 178.369 175.800 0.105 0.000 1.094 272 F CA 1.728 59.821 58.000 0.154 0.000 1.290 272 F CB -0.261 38.795 39.000 0.093 0.000 1.017 272 F HN 0.145 nan 8.300 nan 0.000 0.483 273 E N 0.572 120.914 120.200 0.238 0.000 2.118 273 E HA -0.245 4.119 4.350 0.023 0.000 0.195 273 E C 2.049 178.689 176.600 0.066 0.000 0.992 273 E CA 1.669 58.144 56.400 0.124 0.000 0.804 273 E CB -0.277 29.473 29.700 0.083 0.000 0.741 273 E HN 0.363 nan 8.360 nan 0.000 0.458 274 M N -0.803 118.831 119.600 0.057 0.000 2.086 274 M HA -0.051 4.443 4.480 0.023 0.000 0.261 274 M C 2.323 178.570 176.300 -0.089 0.000 1.067 274 M CA 1.757 57.056 55.300 -0.001 0.000 1.116 274 M CB -0.477 32.141 32.600 0.031 0.000 1.348 274 M HN 0.294 nan 8.290 nan 0.000 0.407 275 G N 0.004 108.709 108.800 -0.159 0.000 2.402 275 G HA2 -0.204 3.770 3.960 0.023 0.000 0.216 275 G HA3 -0.204 3.770 3.960 0.023 0.000 0.216 275 G C 1.034 175.898 174.900 -0.059 0.000 1.162 275 G CA 0.999 45.897 45.100 -0.336 0.000 0.777 275 G HN 0.329 nan 8.290 nan 0.000 0.539 276 D N 0.799 121.224 120.400 0.042 0.000 2.104 276 D HA -0.068 4.586 4.640 0.023 0.000 0.194 276 D C 2.490 178.754 176.300 -0.059 0.000 0.994 276 D CA 0.941 54.962 54.000 0.036 0.000 0.830 276 D CB -0.154 40.696 40.800 0.082 0.000 0.959 276 D HN 0.293 nan 8.370 nan 0.000 0.452 277 K N 0.009 120.372 120.400 -0.063 0.000 2.026 277 K HA -0.120 4.214 4.320 0.023 0.000 0.208 277 K C 2.101 178.606 176.600 -0.158 0.000 1.048 277 K CA 0.425 56.657 56.287 -0.091 0.000 0.929 277 K CB -0.276 32.186 32.500 -0.063 0.000 0.713 277 K HN 0.027 nan 8.250 nan 0.000 0.439 278 L N 1.080 122.180 121.223 -0.205 0.000 2.042 278 L HA -0.181 4.172 4.340 0.023 0.000 0.210 278 L C 2.046 178.670 176.870 -0.409 0.000 1.076 278 L CA 1.500 56.155 54.840 -0.308 0.000 0.749 278 L CB -0.308 41.514 42.059 -0.395 0.000 0.893 278 L HN -0.071 nan 8.230 nan 0.000 0.432 279 V N -0.350 119.308 119.914 -0.426 0.000 2.307 279 V HA -0.243 3.890 4.120 0.023 0.000 0.245 279 V C 2.742 178.602 176.094 -0.390 0.000 1.045 279 V CA 1.531 63.534 62.300 -0.495 0.000 1.024 279 V CB -0.959 30.585 31.823 -0.464 0.000 0.651 279 V HN 0.606 nan 8.190 nan 0.000 0.449 280 A N -0.090 122.572 122.820 -0.263 0.000 1.908 280 A HA -0.285 4.049 4.320 0.023 0.000 0.218 280 A C 2.207 179.670 177.584 -0.202 0.000 1.181 280 A CA 2.456 54.374 52.037 -0.199 0.000 0.627 280 A CB -0.468 18.456 19.000 -0.127 0.000 0.818 280 A HN 0.468 nan 8.150 nan 0.000 0.445 281 K N -0.007 120.268 120.400 -0.208 0.000 2.076 281 K HA 0.173 4.507 4.320 0.023 0.000 0.204 281 K C 1.918 178.361 176.600 -0.261 0.000 1.051 281 K CA 1.435 57.605 56.287 -0.195 0.000 0.949 281 K CB -0.582 31.823 32.500 -0.159 0.000 0.726 281 K HN 0.287 nan 8.250 nan 0.000 0.443 282 A N 0.748 123.367 122.820 -0.336 0.000 2.067 282 A HA -0.116 4.218 4.320 0.023 0.000 0.219 282 A C 1.848 179.193 177.584 -0.397 0.000 1.158 282 A CA 1.435 53.217 52.037 -0.425 0.000 0.661 282 A CB -0.375 18.340 19.000 -0.475 0.000 0.801 282 A HN 0.336 nan 8.150 nan 0.000 0.452 283 K N -0.180 120.018 120.400 -0.337 0.000 2.026 283 K HA -0.159 4.174 4.320 0.023 0.000 0.208 283 K C 1.945 178.409 176.600 -0.228 0.000 1.048 283 K CA 1.735 57.856 56.287 -0.277 0.000 0.929 283 K CB -0.160 32.194 32.500 -0.243 0.000 0.713 283 K HN 0.641 nan 8.250 nan 0.000 0.439 284 E N 0.649 120.725 120.200 -0.207 0.000 2.047 284 E HA -0.146 4.218 4.350 0.023 0.000 0.191 284 E C 2.042 178.532 176.600 -0.185 0.000 0.987 284 E CA 1.005 57.308 56.400 -0.162 0.000 0.799 284 E CB -0.017 29.606 29.700 -0.129 0.000 0.752 284 E HN 0.221 nan 8.360 nan 0.000 0.449 285 L N 0.257 121.321 121.223 -0.265 0.000 2.179 285 L HA 0.006 4.360 4.340 0.023 0.000 0.208 285 L C 0.608 177.213 176.870 -0.443 0.000 1.096 285 L CA 0.466 55.111 54.840 -0.324 0.000 0.779 285 L CB 0.355 42.149 42.059 -0.441 0.000 0.922 285 L HN -0.035 nan 8.230 nan 0.000 0.443 286 V N -0.954 118.650 119.914 -0.516 0.000 2.564 286 V HA 0.292 4.426 4.120 0.023 0.000 0.259 286 V C -2.603 173.298 176.094 -0.322 0.000 0.936 286 V CA -1.475 60.539 62.300 -0.476 0.000 0.867 286 V CB 0.494 31.850 31.823 -0.778 0.000 1.076 286 V HN -0.058 nan 8.190 nan 0.000 0.476 287 P HA 0.181 nan 4.420 nan 0.000 0.266 287 P C -1.738 175.469 177.300 -0.155 0.000 1.195 287 P CA -0.851 62.145 63.100 -0.174 0.000 0.768 287 P CB 0.411 32.036 31.700 -0.123 0.000 0.838 288 P HA 0.089 nan 4.420 nan 0.000 0.253 288 P C 0.640 177.817 177.300 -0.206 0.000 1.260 288 P CA 0.644 63.656 63.100 -0.147 0.000 0.800 288 P CB -0.078 31.559 31.700 -0.105 0.000 1.162 289 G N 0.527 109.171 108.800 -0.261 0.000 2.445 289 G HA2 -0.160 3.814 3.960 0.023 0.000 0.212 289 G HA3 -0.160 3.814 3.960 0.023 0.000 0.212 289 G C -0.545 174.152 174.900 -0.338 0.000 1.217 289 G CA -0.687 44.206 45.100 -0.345 0.000 1.002 289 G HN 0.018 nan 8.290 nan 0.000 0.574 290 M N 0.717 120.067 119.600 -0.417 0.000 2.200 290 M HA 0.398 4.891 4.480 0.023 0.000 0.355 290 M C -0.137 176.059 176.300 -0.174 0.000 1.283 290 M CA 0.176 55.267 55.300 -0.347 0.000 1.124 290 M CB 0.453 32.725 32.600 -0.546 0.000 1.625 290 M HN 0.402 nan 8.290 nan 0.000 0.463 291 I N 2.815 123.304 120.570 -0.136 0.000 2.411 291 I HA 0.517 4.700 4.170 0.023 0.000 0.284 291 I C 0.792 176.750 176.117 -0.266 0.000 1.012 291 I CA 0.127 61.328 61.300 -0.164 0.000 1.119 291 I CB 0.506 38.322 38.000 -0.307 0.000 1.261 291 I HN 0.960 nan 8.210 nan 0.000 0.448 292 G N 9.251 117.820 108.800 -0.385 0.000 2.496 292 G HA2 -0.137 3.836 3.960 0.023 0.000 0.243 292 G HA3 -0.137 3.836 3.960 0.023 0.000 0.243 292 G C -2.851 171.830 174.900 -0.365 0.000 1.176 292 G CA -0.737 43.910 45.100 -0.756 0.000 0.940 292 G HN 0.405 nan 8.290 nan 0.000 0.573 293 P HA 0.539 nan 4.420 nan 0.000 0.276 293 P C -0.739 176.768 177.300 0.345 0.000 1.235 293 P CA 0.431 63.715 63.100 0.306 0.000 0.772 293 P CB 0.354 32.291 31.700 0.395 0.000 0.871 294 F N 1.384 121.469 119.950 0.226 0.000 2.631 294 F HA 0.651 5.192 4.527 0.025 0.000 0.308 294 F C -1.723 174.241 175.800 0.273 0.000 1.097 294 F CA -1.262 56.849 58.000 0.184 0.000 0.952 294 F CB 0.820 39.857 39.000 0.061 0.000 1.307 294 F HN 0.399 nan 8.300 nan 0.000 0.450 295 C N 4.256 123.764 119.300 0.346 0.000 2.441 295 C HA 0.770 5.244 4.460 0.023 0.000 0.318 295 C C -0.809 174.295 174.990 0.190 0.000 1.222 295 C CA -0.743 58.388 59.018 0.188 0.000 1.474 295 C CB 0.642 28.463 27.740 0.136 0.000 2.125 295 C HN 0.887 nan 8.230 nan 0.000 0.479 296 L N 6.003 127.329 121.223 0.170 0.000 2.265 296 L HA 0.419 4.773 4.340 0.023 0.000 0.289 296 L C -0.090 176.721 176.870 -0.098 0.000 1.033 296 L CA 0.008 54.887 54.840 0.065 0.000 0.814 296 L CB 1.210 43.361 42.059 0.155 0.000 1.203 296 L HN 0.696 nan 8.230 nan 0.000 0.423 297 Q N 2.941 122.581 119.800 -0.267 0.000 2.390 297 Q HA 0.329 4.683 4.340 0.023 0.000 0.249 297 Q C -0.310 175.282 176.000 -0.679 0.000 0.996 297 Q CA -0.309 55.207 55.803 -0.479 0.000 0.899 297 Q CB 1.516 29.844 28.738 -0.684 0.000 1.216 297 Q HN 0.710 nan 8.270 nan 0.000 0.465 298 S N 2.399 117.991 115.700 -0.180 0.000 2.671 298 S HA 0.791 5.274 4.470 0.023 0.000 0.299 298 S C -0.710 174.077 174.600 0.312 0.000 1.116 298 S CA -0.908 57.322 58.200 0.050 0.000 0.912 298 S CB 1.247 64.489 63.200 0.070 0.000 1.130 298 S HN 0.475 nan 8.310 nan 0.000 0.501 299 L N 0.762 122.165 121.223 0.299 0.000 2.385 299 L HA 0.530 4.884 4.340 0.023 0.000 0.273 299 L C -0.863 176.133 176.870 0.210 0.000 0.990 299 L CA -0.767 54.221 54.840 0.245 0.000 0.821 299 L CB 1.996 44.149 42.059 0.156 0.000 1.279 299 L HN 0.928 nan 8.230 nan 0.000 0.412 300 C N 4.139 123.593 119.300 0.257 0.000 2.246 300 C HA 0.406 4.880 4.460 0.023 0.000 0.329 300 C C 0.457 175.536 174.990 0.149 0.000 1.221 300 C CA -1.030 58.115 59.018 0.212 0.000 1.697 300 C CB -0.861 27.065 27.740 0.309 0.000 2.312 300 C HN 0.898 nan 8.230 nan 0.000 0.509 301 N N 3.500 122.264 118.700 0.105 0.000 2.327 301 N HA 0.095 4.848 4.740 0.023 0.000 0.257 301 N C 0.944 176.501 175.510 0.078 0.000 1.281 301 N CA -0.108 52.993 53.050 0.087 0.000 0.942 301 N CB 0.246 38.777 38.487 0.073 0.000 1.199 301 N HN 0.751 nan 8.380 nan 0.000 0.532 302 E N -1.475 118.767 120.200 0.069 0.000 2.418 302 E HA -0.131 4.232 4.350 0.023 0.000 0.197 302 E C -0.060 176.569 176.600 0.049 0.000 1.026 302 E CA 0.625 57.060 56.400 0.060 0.000 0.862 302 E CB -0.410 29.323 29.700 0.054 0.000 0.799 302 E HN 0.455 nan 8.360 nan 0.000 0.518 303 N N 1.102 119.830 118.700 0.047 0.000 2.314 303 N HA 0.122 4.875 4.740 0.023 0.000 0.200 303 N C 0.030 175.560 175.510 0.033 0.000 1.135 303 N CA 0.155 53.228 53.050 0.037 0.000 0.835 303 N CB 0.337 38.844 38.487 0.035 0.000 0.989 303 N HN 0.216 nan 8.380 nan 0.000 0.478 304 L N 0.222 121.468 121.223 0.038 0.000 3.717 304 L HA -0.261 4.093 4.340 0.023 0.000 0.414 304 L C -0.746 176.134 176.870 0.018 0.000 1.228 304 L CA 0.861 55.716 54.840 0.026 0.000 0.918 304 L CB -1.729 40.339 42.059 0.014 0.000 1.865 304 L HN 0.183 nan 8.230 nan 0.000 0.922 305 E N 0.535 120.754 120.200 0.031 0.000 2.158 305 E HA 0.599 4.963 4.350 0.023 0.000 0.271 305 E C -0.331 176.293 176.600 0.041 0.000 0.911 305 E CA -0.819 55.598 56.400 0.028 0.000 0.767 305 E CB 1.880 31.599 29.700 0.032 0.000 1.120 305 E HN 0.175 nan 8.360 nan 0.000 0.405 306 L N 3.189 124.429 121.223 0.028 0.000 2.281 306 L HA 0.270 4.624 4.340 0.023 0.000 0.285 306 L C -0.591 176.313 176.870 0.056 0.000 1.074 306 L CA -0.706 54.163 54.840 0.047 0.000 0.817 306 L CB 0.704 42.771 42.059 0.013 0.000 1.168 306 L HN 0.265 nan 8.230 nan 0.000 0.434 307 V N 4.800 124.766 119.914 0.086 0.000 2.370 307 V HA 0.245 4.378 4.120 0.023 0.000 0.283 307 V C 0.155 176.309 176.094 0.100 0.000 1.023 307 V CA -0.695 61.656 62.300 0.084 0.000 0.857 307 V CB 1.824 33.702 31.823 0.092 0.000 0.985 307 V HN 0.391 nan 8.190 nan 0.000 0.443 308 V N 6.667 126.607 119.914 0.043 0.000 2.389 308 V HA 0.165 4.299 4.120 0.023 0.000 0.264 308 V C 0.729 176.820 176.094 -0.005 0.000 1.049 308 V CA -0.082 62.195 62.300 -0.038 0.000 0.932 308 V CB 0.251 32.042 31.823 -0.054 0.000 1.011 308 V HN 0.918 nan 8.190 nan 0.000 0.475 309 F N 1.697 121.644 119.950 -0.005 0.000 2.749 309 F HA 0.681 5.222 4.527 0.023 0.000 0.300 309 F C 0.479 176.271 175.800 -0.013 0.000 1.103 309 F CA -0.241 57.745 58.000 -0.024 0.000 1.342 309 F CB 0.275 39.243 39.000 -0.055 0.000 1.098 309 F HN 0.479 nan 8.300 nan 0.000 0.586 310 E N 0.980 120.921 120.200 -0.431 0.000 2.416 310 E HA 0.606 4.969 4.350 0.023 0.000 0.280 310 E C -1.143 175.324 176.600 -0.222 0.000 1.055 310 E CA -0.711 55.537 56.400 -0.254 0.000 0.825 310 E CB 1.827 31.398 29.700 -0.215 0.000 1.312 310 E HN 0.307 nan 8.360 nan 0.000 0.452 311 M N -0.153 119.401 119.600 -0.077 0.000 2.578 311 M HA 0.776 5.270 4.480 0.023 0.000 0.276 311 M C -1.359 174.975 176.300 0.056 0.000 1.245 311 M CA -0.715 54.581 55.300 -0.006 0.000 0.871 311 M CB 2.159 34.765 32.600 0.010 0.000 1.722 311 M HN 0.396 nan 8.290 nan 0.000 0.473 312 S N 0.796 116.567 115.700 0.119 0.000 2.568 312 S HA 0.914 5.398 4.470 0.023 0.000 0.293 312 S C -0.125 174.583 174.600 0.179 0.000 1.089 312 S CA -0.279 58.009 58.200 0.148 0.000 0.945 312 S CB 2.047 65.358 63.200 0.185 0.000 1.077 312 S HN 1.248 nan 8.310 nan 0.000 0.485 313 A N 1.095 123.999 122.820 0.141 0.000 2.503 313 A HA 0.567 4.901 4.320 0.023 0.000 0.263 313 A C 0.537 178.203 177.584 0.137 0.000 1.258 313 A CA -0.373 51.729 52.037 0.109 0.000 0.936 313 A CB -0.256 18.766 19.000 0.036 0.000 1.070 313 A HN 0.888 nan 8.150 nan 0.000 0.522 314 R N -2.374 118.237 120.500 0.185 0.000 3.145 314 R HA 0.654 5.008 4.340 0.023 0.000 0.253 314 R C -0.523 175.937 176.300 0.268 0.000 1.289 314 R CA -0.523 55.701 56.100 0.206 0.000 1.030 314 R CB -0.110 30.289 30.300 0.164 0.000 1.387 314 R HN 0.113 nan 8.270 nan 0.000 0.466 315 V N 1.955 122.039 119.914 0.283 0.000 2.572 315 V HA 0.176 4.309 4.120 0.023 0.000 0.291 315 V C -0.482 175.841 176.094 0.382 0.000 1.039 315 V CA 0.077 62.568 62.300 0.319 0.000 1.055 315 V CB 0.729 32.725 31.823 0.289 0.000 0.969 315 V HN 0.674 nan 8.190 nan 0.000 0.482 316 D N 4.577 125.198 120.400 0.368 0.000 2.210 316 D HA 0.264 4.918 4.640 0.023 0.000 0.249 316 D C 1.148 177.574 176.300 0.210 0.000 1.062 316 D CA 0.268 54.492 54.000 0.373 0.000 0.891 316 D CB 2.157 43.210 40.800 0.422 0.000 1.186 316 D HN 0.662 nan 8.370 nan 0.000 0.432 317 G N 2.730 111.555 108.800 0.041 0.000 2.517 317 G HA2 -0.270 3.704 3.960 0.023 0.000 0.222 317 G HA3 -0.270 3.704 3.960 0.023 0.000 0.222 317 G C 1.329 176.191 174.900 -0.064 0.000 1.109 317 G CA 0.940 45.890 45.100 -0.250 0.000 0.746 317 G HN 0.617 nan 8.290 nan 0.000 0.576 318 G N 0.467 109.329 108.800 0.103 0.000 2.498 318 G HA2 -0.121 3.853 3.960 0.023 0.000 0.219 318 G HA3 -0.121 3.853 3.960 0.023 0.000 0.219 318 G C 1.878 176.688 174.900 -0.150 0.000 1.119 318 G CA 1.818 47.002 45.100 0.140 0.000 0.766 318 G HN 0.587 nan 8.290 nan 0.000 0.552 319 T N -0.567 113.713 114.554 -0.457 0.000 2.977 319 T HA -0.128 4.236 4.350 0.023 0.000 0.271 319 T C 2.045 176.250 174.700 -0.825 0.000 1.105 319 T CA 1.158 62.780 62.100 -0.797 0.000 1.116 319 T CB -0.280 68.210 68.868 -0.630 0.000 0.878 319 T HN 0.181 nan 8.240 nan 0.000 0.509 320 N N 2.298 120.794 118.700 -0.340 0.000 2.272 320 N HA -0.092 4.662 4.740 0.023 0.000 0.185 320 N C 2.153 177.532 175.510 -0.218 0.000 1.014 320 N CA 1.508 54.415 53.050 -0.238 0.000 0.870 320 N CB -0.548 37.892 38.487 -0.078 0.000 0.975 320 N HN 0.772 nan 8.380 nan 0.000 0.433 321 S N 0.358 115.989 115.700 -0.114 0.000 2.419 321 S HA -0.119 4.365 4.470 0.023 0.000 0.233 321 S C 0.923 175.574 174.600 0.085 0.000 1.016 321 S CA 0.586 58.800 58.200 0.023 0.000 0.974 321 S CB -0.678 62.597 63.200 0.125 0.000 0.786 321 S HN 0.430 nan 8.310 nan 0.000 0.492 322 F N -0.546 119.303 119.950 -0.167 0.000 2.831 322 F HA 0.635 5.173 4.527 0.018 0.000 0.355 322 F C 0.855 176.526 175.800 -0.215 0.000 1.341 322 F CA -1.521 56.387 58.000 -0.152 0.000 1.201 322 F CB -0.480 38.461 39.000 -0.099 0.000 1.058 322 F HN -0.077 nan 8.300 nan 0.000 0.514 323 M N 1.005 120.404 119.600 -0.335 0.000 2.374 323 M HA -0.093 4.401 4.480 0.023 0.000 0.264 323 M C 1.102 177.311 176.300 -0.150 0.000 1.067 323 M CA 1.074 56.169 55.300 -0.341 0.000 1.103 323 M CB -0.276 32.179 32.600 -0.242 0.000 1.402 323 M HN 0.502 nan 8.290 nan 0.000 0.444 324 N N 0.478 119.137 118.700 -0.067 0.000 2.279 324 N HA 0.229 4.983 4.740 0.023 0.000 0.226 324 N C 0.308 175.847 175.510 0.047 0.000 1.126 324 N CA 0.659 53.701 53.050 -0.013 0.000 0.846 324 N CB 0.086 38.564 38.487 -0.015 0.000 1.050 324 N HN 0.285 nan 8.380 nan 0.000 0.502 325 G N -1.391 107.467 108.800 0.097 0.000 2.730 325 G HA2 0.260 4.233 3.960 0.023 0.000 0.686 325 G HA3 0.260 4.233 3.960 0.023 0.000 0.686 325 G C -0.405 174.613 174.900 0.198 0.000 1.343 325 G CA -0.549 44.668 45.100 0.195 0.000 0.826 325 G HN 0.655 nan 8.290 nan 0.000 0.582 326 G N -0.736 108.158 108.800 0.156 0.000 2.798 326 G HA2 0.815 4.788 3.960 0.023 0.000 0.286 326 G HA3 0.815 4.788 3.960 0.023 0.000 0.286 326 G C -1.453 173.405 174.900 -0.070 0.000 1.389 326 G CA -0.170 44.923 45.100 -0.013 0.000 0.894 326 G HN 0.555 nan 8.290 nan 0.000 0.488 327 P HA -0.107 nan 4.420 nan 0.000 0.216 327 P C 0.835 177.952 177.300 -0.305 0.000 1.150 327 P CA 1.318 64.226 63.100 -0.319 0.000 0.843 327 P CB 0.076 31.472 31.700 -0.506 0.000 0.787 328 Y N -0.279 119.962 120.300 -0.098 0.000 2.269 328 Y HA -0.080 4.484 4.550 0.023 0.000 0.294 328 Y C 2.758 178.621 175.900 -0.061 0.000 1.120 328 Y CA 1.437 59.471 58.100 -0.110 0.000 1.159 328 Y CB -1.425 36.937 38.460 -0.164 0.000 1.024 328 Y HN 0.012 nan 8.280 nan 0.000 0.532 329 S N -0.242 115.554 115.700 0.160 0.000 2.423 329 S HA -0.236 4.248 4.470 0.023 0.000 0.231 329 S C 1.941 176.702 174.600 0.269 0.000 1.014 329 S CA 0.854 59.223 58.200 0.282 0.000 0.965 329 S CB -1.158 62.199 63.200 0.261 0.000 0.785 329 S HN 0.406 nan 8.310 nan 0.000 0.495 330 F N 2.356 122.326 119.950 0.033 0.000 2.216 330 F HA 0.119 4.647 4.527 0.002 0.000 0.300 330 F C 1.784 177.569 175.800 -0.025 0.000 1.085 330 F CA 1.065 59.069 58.000 0.006 0.000 1.326 330 F CB -0.297 38.678 39.000 -0.042 0.000 1.027 330 F HN 0.162 nan 8.300 nan 0.000 0.497 331 L N -1.167 120.024 121.223 -0.052 0.000 2.141 331 L HA -0.242 4.112 4.340 0.023 0.000 0.209 331 L C 2.226 178.934 176.870 -0.270 0.000 1.094 331 L CA 0.998 55.721 54.840 -0.195 0.000 0.763 331 L CB -1.038 40.900 42.059 -0.201 0.000 0.908 331 L HN 0.134 nan 8.230 nan 0.000 0.437 332 Y N 0.217 120.479 120.300 -0.064 0.000 2.097 332 Y HA -0.211 4.349 4.550 0.017 0.000 0.282 332 Y C 1.943 177.771 175.900 -0.120 0.000 1.152 332 Y CA 1.280 59.342 58.100 -0.064 0.000 1.136 332 Y CB -0.216 38.225 38.460 -0.032 0.000 0.975 332 Y HN 0.246 nan 8.280 nan 0.000 0.498 333 N N -2.214 116.464 118.700 -0.037 0.000 2.217 333 N HA 0.149 4.902 4.740 0.023 0.000 0.239 333 N C 0.633 175.975 175.510 -0.281 0.000 1.330 333 N CA 0.737 53.718 53.050 -0.115 0.000 0.838 333 N CB 1.231 39.691 38.487 -0.045 0.000 1.287 333 N HN 0.319 nan 8.380 nan 0.000 0.498 334 G N 1.494 109.924 108.800 -0.616 0.000 2.305 334 G HA2 -0.253 3.721 3.960 0.023 0.000 0.287 334 G HA3 -0.253 3.721 3.960 0.023 0.000 0.287 334 G C -0.209 174.348 174.900 -0.572 0.000 1.036 334 G CA 0.515 44.889 45.100 -1.210 0.000 0.887 334 G HN 0.251 nan 8.290 nan 0.000 0.505 335 E N -0.329 119.712 120.200 -0.265 0.000 2.263 335 E HA 0.389 4.753 4.350 0.023 0.000 0.264 335 E C -2.412 174.286 176.600 0.164 0.000 0.923 335 E CA -2.076 54.331 56.400 0.011 0.000 0.802 335 E CB 2.035 31.733 29.700 -0.004 0.000 1.228 335 E HN 0.065 nan 8.360 nan 0.000 0.417 336 P HA 0.116 nan 4.420 nan 0.000 0.230 336 P C -0.296 177.069 177.300 0.108 0.000 1.791 336 P CA -0.283 62.906 63.100 0.149 0.000 1.020 336 P CB -0.405 31.354 31.700 0.099 0.000 1.977 337 L N 2.152 123.455 121.223 0.133 0.000 2.315 337 L HA 0.257 4.611 4.340 0.023 0.000 0.283 337 L C 0.606 177.554 176.870 0.130 0.000 1.089 337 L CA 0.052 54.952 54.840 0.100 0.000 0.833 337 L CB 0.560 42.679 42.059 0.101 0.000 1.170 337 L HN 0.158 nan 8.230 nan 0.000 0.442 338 S N 4.234 119.948 115.700 0.023 0.000 2.669 338 S HA 0.259 4.743 4.470 0.023 0.000 0.270 338 S C 1.001 175.552 174.600 -0.081 0.000 1.225 338 S CA -0.429 57.697 58.200 -0.123 0.000 0.991 338 S CB 0.981 64.028 63.200 -0.255 0.000 0.987 338 S HN 0.775 nan 8.310 nan 0.000 0.552 339 M N 1.916 121.377 119.600 -0.232 0.000 2.132 339 M HA 0.140 4.634 4.480 0.023 0.000 0.263 339 M C 1.965 178.295 176.300 0.050 0.000 1.065 339 M CA 2.188 57.475 55.300 -0.023 0.000 1.122 339 M CB -1.517 31.078 32.600 -0.008 0.000 1.365 339 M HN 0.927 nan 8.290 nan 0.000 0.411 340 G N -0.620 108.318 108.800 0.229 0.000 2.469 340 G HA2 -0.318 3.656 3.960 0.023 0.000 0.220 340 G HA3 -0.318 3.656 3.960 0.023 0.000 0.220 340 G C 1.476 176.361 174.900 -0.025 0.000 1.136 340 G CA 1.137 46.313 45.100 0.127 0.000 0.759 340 G HN 0.637 nan 8.290 nan 0.000 0.562 341 Q N -0.341 119.445 119.800 -0.024 0.000 2.172 341 Q HA -0.028 4.326 4.340 0.023 0.000 0.200 341 Q C 2.575 178.504 176.000 -0.120 0.000 0.964 341 Q CA 0.973 56.744 55.803 -0.054 0.000 0.855 341 Q CB -0.036 28.686 28.738 -0.027 0.000 0.918 341 Q HN 0.357 nan 8.270 nan 0.000 0.444 342 R N 0.520 120.913 120.500 -0.179 0.000 2.092 342 R HA -0.050 4.303 4.340 0.023 0.000 0.231 342 R C 1.809 177.821 176.300 -0.479 0.000 1.119 342 R CA 1.371 57.242 56.100 -0.382 0.000 0.970 342 R CB -0.427 29.563 30.300 -0.518 0.000 0.864 342 R HN 0.370 nan 8.270 nan 0.000 0.440 343 I N 0.243 120.639 120.570 -0.289 0.000 2.142 343 I HA -0.240 3.944 4.170 0.023 0.000 0.240 343 I C 2.315 178.192 176.117 -0.399 0.000 1.078 343 I CA 1.500 62.627 61.300 -0.288 0.000 1.343 343 I CB -0.463 37.358 38.000 -0.299 0.000 1.046 343 I HN 0.295 nan 8.210 nan 0.000 0.405 344 A N 0.646 123.282 122.820 -0.305 0.000 1.940 344 A HA -0.272 4.062 4.320 0.023 0.000 0.219 344 A C 2.417 179.988 177.584 -0.022 0.000 1.176 344 A CA 2.034 53.913 52.037 -0.262 0.000 0.631 344 A CB -0.720 18.192 19.000 -0.146 0.000 0.814 344 A HN 0.420 nan 8.150 nan 0.000 0.446 345 R N -0.486 119.993 120.500 -0.036 0.000 2.092 345 R HA -0.159 4.195 4.340 0.023 0.000 0.231 345 R C 2.017 178.334 176.300 0.029 0.000 1.119 345 R CA 1.734 57.842 56.100 0.012 0.000 0.970 345 R CB -0.228 30.032 30.300 -0.066 0.000 0.864 345 R HN 0.484 nan 8.270 nan 0.000 0.440 346 E N 0.691 120.892 120.200 0.002 0.000 2.072 346 E HA -0.129 4.235 4.350 0.023 0.000 0.191 346 E C 1.786 178.484 176.600 0.164 0.000 0.985 346 E CA 1.491 57.976 56.400 0.142 0.000 0.801 346 E CB -0.110 29.832 29.700 0.403 0.000 0.750 346 E HN 0.443 nan 8.360 nan 0.000 0.452 347 I N 0.353 120.971 120.570 0.080 0.000 2.179 347 I HA -0.272 3.911 4.170 0.023 0.000 0.242 347 I C 2.536 178.809 176.117 0.259 0.000 1.088 347 I CA 1.189 62.556 61.300 0.113 0.000 1.357 347 I CB -0.329 37.594 38.000 -0.129 0.000 1.051 347 I HN 0.115 nan 8.210 nan 0.000 0.409 348 K N 0.693 121.304 120.400 0.352 0.000 2.001 348 K HA -0.224 4.110 4.320 0.023 0.000 0.214 348 K C 2.229 178.917 176.600 0.147 0.000 1.050 348 K CA 1.681 58.142 56.287 0.290 0.000 0.934 348 K CB -0.002 32.614 32.500 0.194 0.000 0.718 348 K HN 0.102 nan 8.250 nan 0.000 0.443 349 M N 0.176 119.843 119.600 0.111 0.000 2.279 349 M HA -0.081 4.412 4.480 0.023 0.000 0.264 349 M C 2.234 178.585 176.300 0.085 0.000 1.062 349 M CA 1.289 56.634 55.300 0.076 0.000 1.099 349 M CB -1.065 31.567 32.600 0.055 0.000 1.394 349 M HN 0.263 nan 8.290 nan 0.000 0.426 350 A N 0.427 123.314 122.820 0.112 0.000 1.855 350 A HA -0.090 4.244 4.320 0.023 0.000 0.215 350 A C 2.320 179.971 177.584 0.111 0.000 1.191 350 A CA 1.133 53.232 52.037 0.103 0.000 0.613 350 A CB -0.854 18.213 19.000 0.112 0.000 0.829 350 A HN 0.434 nan 8.150 nan 0.000 0.442 351 L N -0.646 120.666 121.223 0.149 0.000 2.012 351 L HA -0.295 4.059 4.340 0.023 0.000 0.210 351 L C 2.913 179.850 176.870 0.113 0.000 1.073 351 L CA 1.858 56.799 54.840 0.168 0.000 0.748 351 L CB -0.612 41.573 42.059 0.210 0.000 0.891 351 L HN 0.484 nan 8.230 nan 0.000 0.431 352 Q N -0.449 119.401 119.800 0.083 0.000 2.226 352 Q HA -0.143 4.211 4.340 0.023 0.000 0.204 352 Q C 1.950 177.978 176.000 0.047 0.000 0.975 352 Q CA 1.104 56.937 55.803 0.051 0.000 0.866 352 Q CB 0.010 28.767 28.738 0.033 0.000 0.915 352 Q HN 0.533 nan 8.270 nan 0.000 0.440 353 L N -0.167 121.088 121.223 0.054 0.000 2.640 353 L HA 0.101 4.454 4.340 0.023 0.000 0.230 353 L C -0.191 176.708 176.870 0.049 0.000 1.123 353 L CA -0.224 54.642 54.840 0.043 0.000 0.900 353 L CB 0.370 42.452 42.059 0.038 0.000 1.146 353 L HN 0.115 nan 8.230 nan 0.000 0.484 354 D N 0.922 121.362 120.400 0.066 0.000 2.699 354 D HA -0.240 4.414 4.640 0.023 0.000 0.239 354 D C 0.332 176.669 176.300 0.063 0.000 1.136 354 D CA 0.955 55.000 54.000 0.075 0.000 0.668 354 D CB -0.565 40.272 40.800 0.061 0.000 1.060 354 D HN 0.271 nan 8.370 nan 0.000 0.429 355 M N 0.175 119.811 119.600 0.060 0.000 2.911 355 M HA 0.211 4.705 4.480 0.023 0.000 0.381 355 M C 1.197 177.511 176.300 0.024 0.000 1.287 355 M CA -0.647 54.675 55.300 0.037 0.000 0.858 355 M CB 0.502 33.121 32.600 0.032 0.000 1.385 355 M HN 0.066 nan 8.290 nan 0.000 0.504 356 I N 2.247 122.831 120.570 0.023 0.000 2.567 356 I HA -0.251 3.933 4.170 0.023 0.000 0.257 356 I C 2.133 178.184 176.117 -0.109 0.000 1.184 356 I CA 1.793 63.058 61.300 -0.058 0.000 1.451 356 I CB -0.067 37.852 38.000 -0.135 0.000 1.089 356 I HN 0.424 nan 8.210 nan 0.000 0.441 357 D N -0.125 120.239 120.400 -0.059 0.000 2.371 357 D HA -0.182 4.472 4.640 0.023 0.000 0.221 357 D C 1.501 177.762 176.300 -0.065 0.000 0.986 357 D CA 0.714 54.675 54.000 -0.066 0.000 0.899 357 D CB -0.365 40.417 40.800 -0.029 0.000 0.902 357 D HN 0.357 nan 8.370 nan 0.000 0.530 358 K N 0.175 120.545 120.400 -0.050 0.000 2.426 358 K HA 0.170 4.504 4.320 0.023 0.000 0.193 358 K C 1.702 178.252 176.600 -0.084 0.000 1.028 358 K CA 0.397 56.656 56.287 -0.047 0.000 1.047 358 K CB 0.532 33.022 32.500 -0.017 0.000 0.821 358 K HN 0.382 nan 8.250 nan 0.000 0.513 359 I N -2.556 117.947 120.570 -0.111 0.000 4.670 359 I HA 0.245 4.428 4.170 0.023 0.000 0.339 359 I C 0.150 176.107 176.117 -0.266 0.000 1.310 359 I CA -0.682 60.500 61.300 -0.196 0.000 1.288 359 I CB 0.530 38.528 38.000 -0.004 0.000 1.427 359 I HN -0.160 nan 8.210 nan 0.000 0.494 360 I N 0.290 120.743 120.570 -0.194 0.000 2.797 360 I HA 0.941 5.125 4.170 0.023 0.000 0.307 360 I C -0.186 175.839 176.117 -0.154 0.000 1.033 360 I CA -0.537 60.652 61.300 -0.185 0.000 1.071 360 I CB 2.092 39.949 38.000 -0.238 0.000 1.255 360 I HN 0.202 nan 8.210 nan 0.000 0.445 361 S N 0.000 115.632 115.700 -0.113 0.000 2.498 361 S HA 0.000 4.484 4.470 0.023 0.000 0.327 361 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 361 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517