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 1vzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSQ LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK APEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 L N 2.874 124.189 121.223 0.153 0.000 2.395 2 L HA -0.040 nan 4.340 nan 0.000 0.218 2 L C -0.295 176.762 176.870 0.313 0.000 1.130 2 L CA 1.476 56.453 54.840 0.229 0.000 0.826 2 L CB 0.395 42.587 42.059 0.222 0.000 0.941 2 L HN 0.757 9.070 8.230 0.138 0.000 0.451 3 E N -6.487 113.860 120.200 0.246 0.000 2.558 3 E HA -0.002 nan 4.350 nan 0.000 0.205 3 E C 0.823 177.588 176.600 0.276 0.000 1.006 3 E CA -0.547 56.045 56.400 0.320 0.000 0.961 3 E CB -0.644 29.207 29.700 0.253 0.000 1.044 3 E HN -0.225 8.246 8.360 0.186 0.000 0.465 4 Q N 1.785 121.693 119.800 0.179 0.000 2.079 4 Q HA -0.090 nan 4.340 nan 0.000 0.200 4 Q C -1.034 175.030 176.000 0.106 0.000 0.974 4 Q CA 3.534 59.404 55.803 0.111 0.000 0.840 4 Q CB -2.379 26.400 28.738 0.068 0.000 0.898 4 Q HN -0.424 7.884 8.270 0.167 0.063 0.430 5 P HA -0.485 nan 4.420 nan 0.000 0.225 5 P C 1.262 178.693 177.300 0.219 0.000 0.859 5 P CA 3.131 66.275 63.100 0.074 0.000 1.075 5 P CB -0.790 30.857 31.700 -0.088 0.000 0.699 6 Y N -2.125 118.281 120.300 0.176 0.000 2.097 6 Y HA -0.361 nan 4.550 nan 0.000 0.282 6 Y C 2.000 177.940 175.900 0.067 0.000 1.152 6 Y CA 2.510 60.695 58.100 0.142 0.000 1.136 6 Y CB -0.484 38.082 38.460 0.176 0.000 0.975 6 Y HN -0.529 8.043 8.280 0.486 0.000 0.498 7 L N -2.601 118.618 121.223 -0.008 0.000 2.275 7 L HA -0.370 nan 4.340 nan 0.000 0.215 7 L C 2.341 179.152 176.870 -0.099 0.000 1.119 7 L CA 2.739 57.479 54.840 -0.167 0.000 0.790 7 L CB -0.634 41.370 42.059 -0.093 0.000 0.919 7 L HN -0.668 7.569 8.230 0.128 0.070 0.443 8 D N -0.388 120.000 120.400 -0.020 0.000 2.305 8 D HA -0.067 nan 4.640 nan 0.000 0.206 8 D C 2.501 178.776 176.300 -0.042 0.000 0.974 8 D CA 3.008 57.000 54.000 -0.014 0.000 0.871 8 D CB -0.045 40.772 40.800 0.028 0.000 0.947 8 D HN 0.258 8.627 8.370 0.029 0.018 0.516 9 L N 1.431 122.622 121.223 -0.053 0.000 2.023 9 L HA -0.213 nan 4.340 nan 0.000 0.205 9 L C 0.869 177.613 176.870 -0.210 0.000 1.073 9 L CA 3.500 58.201 54.840 -0.231 0.000 0.745 9 L CB -0.155 41.794 42.059 -0.184 0.000 0.900 9 L HN -0.092 8.050 8.230 0.023 0.102 0.435 10 A N -1.959 120.760 122.820 -0.169 0.000 1.930 10 A HA -0.311 nan 4.320 nan 0.000 0.217 10 A C 1.529 179.024 177.584 -0.149 0.000 1.175 10 A CA 3.339 55.269 52.037 -0.178 0.000 0.627 10 A CB -0.948 17.850 19.000 -0.336 0.000 0.815 10 A HN 0.476 8.529 8.150 -0.162 0.000 0.443 11 K N -1.879 118.438 120.400 -0.138 0.000 2.002 11 K HA -0.275 nan 4.320 nan 0.000 0.209 11 K C 2.115 178.673 176.600 -0.070 0.000 1.048 11 K CA 2.999 59.228 56.287 -0.096 0.000 0.930 11 K CB -0.259 32.195 32.500 -0.077 0.000 0.714 11 K HN -0.003 8.047 8.250 -0.148 0.112 0.438 12 K N -0.781 119.572 120.400 -0.079 0.000 2.063 12 K HA -0.342 nan 4.320 nan 0.000 0.208 12 K C 2.378 178.944 176.600 -0.057 0.000 1.048 12 K CA 3.116 59.364 56.287 -0.065 0.000 0.928 12 K CB -0.013 32.432 32.500 -0.092 0.000 0.713 12 K HN -0.647 7.546 8.250 -0.095 0.000 0.442 13 V N -0.633 119.232 119.914 -0.081 0.000 2.219 13 V HA -0.408 nan 4.120 nan 0.000 0.248 13 V C 1.970 178.143 176.094 0.131 0.000 1.053 13 V CA 4.570 66.862 62.300 -0.012 0.000 1.009 13 V CB -0.547 31.261 31.823 -0.026 0.000 0.636 13 V HN 0.011 8.122 8.190 -0.131 0.000 0.445 14 L N -5.844 115.413 121.223 0.055 0.000 2.549 14 L HA -0.272 nan 4.340 nan 0.000 0.229 14 L C 1.025 177.944 176.870 0.081 0.000 1.158 14 L CA 2.695 57.541 54.840 0.009 0.000 0.842 14 L CB -0.632 41.342 42.059 -0.142 0.000 0.952 14 L HN -0.722 7.496 8.230 -0.019 0.000 0.452 15 D N -0.141 120.306 120.400 0.078 0.000 2.397 15 D HA -0.002 nan 4.640 nan 0.000 0.262 15 D C 1.396 177.763 176.300 0.112 0.000 1.323 15 D CA 2.638 56.684 54.000 0.077 0.000 0.999 15 D CB 0.944 41.759 40.800 0.025 0.000 0.971 15 D HN -0.570 7.776 8.370 0.040 0.049 0.338 16 E N -1.635 118.595 120.200 0.050 0.000 2.267 16 E HA -0.204 nan 4.350 nan 0.000 0.197 16 E C 0.952 177.522 176.600 -0.051 0.000 0.998 16 E CA 1.080 57.489 56.400 0.016 0.000 0.830 16 E CB -0.016 29.679 29.700 -0.008 0.000 0.751 16 E HN -0.182 8.194 8.360 0.026 0.000 0.491 17 G N -2.642 106.121 108.800 -0.061 0.000 2.484 17 G HA2 -0.188 nan 3.960 nan 0.000 0.235 17 G HA3 -0.188 nan 3.960 nan 0.000 0.235 17 G C -1.485 172.990 174.900 -0.708 0.000 1.282 17 G CA 0.032 44.932 45.100 -0.334 0.000 0.857 17 G HN -0.240 7.928 8.290 0.091 0.176 0.571 18 H N -0.160 118.578 119.070 -0.553 0.000 2.622 18 H HA 0.206 nan 4.556 nan 0.000 0.363 18 H C -1.280 173.777 175.328 -0.451 0.000 1.151 18 H CA -2.565 53.175 56.048 -0.513 0.000 1.184 18 H CB 2.432 32.066 29.762 -0.214 0.000 1.643 18 H HN -0.312 7.377 8.280 -0.985 0.000 0.531 19 F N 2.245 122.016 119.950 -0.298 0.000 2.429 19 F HA 0.239 nan 4.527 nan 0.000 0.348 19 F C -0.958 174.833 175.800 -0.015 0.000 1.109 19 F CA -0.686 57.251 58.000 -0.105 0.000 1.232 19 F CB 0.679 39.689 39.000 0.016 0.000 1.157 19 F HN 0.190 8.504 8.300 0.025 0.000 0.564 20 K N 5.510 126.219 120.400 0.515 0.000 2.535 20 K HA 0.423 nan 4.320 nan 0.000 0.250 20 K C -2.627 174.172 176.600 0.332 0.000 0.948 20 K CA -3.147 53.333 56.287 0.321 0.000 0.796 20 K CB 2.944 35.504 32.500 0.099 0.000 1.216 20 K HN -0.029 8.329 8.250 0.179 0.000 0.432 21 P HA -0.210 nan 4.420 nan 0.000 0.266 21 P C -1.533 175.769 177.300 0.004 0.000 1.186 21 P CA 0.581 63.776 63.100 0.159 0.000 0.767 21 P CB 0.129 31.897 31.700 0.112 0.000 0.820 22 D N 3.291 123.661 120.400 -0.050 0.000 2.712 22 D HA 0.143 nan 4.640 nan 0.000 0.252 22 D C -0.130 176.133 176.300 -0.061 0.000 1.123 22 D CA -1.943 51.995 54.000 -0.103 0.000 1.109 22 D CB 1.770 42.438 40.800 -0.220 0.000 1.313 22 D HN -0.017 8.341 8.370 -0.021 0.000 0.629 23 R N -0.205 120.262 120.500 -0.055 0.000 2.978 23 R HA 0.160 nan 4.340 nan 0.000 0.298 23 R C -1.049 175.227 176.300 -0.040 0.000 1.296 23 R CA -0.548 55.529 56.100 -0.039 0.000 1.181 23 R CB -0.870 29.418 30.300 -0.021 0.000 1.348 23 R HN 0.272 8.504 8.270 -0.063 0.000 0.585 24 T N -4.263 110.264 114.554 -0.044 0.000 2.644 24 T HA 0.159 nan 4.350 nan 0.000 0.288 24 T C -1.390 173.300 174.700 -0.017 0.000 1.332 24 T CA -0.847 61.228 62.100 -0.042 0.000 1.077 24 T CB 1.223 70.116 68.868 0.042 0.000 1.799 24 T HN -0.619 7.501 8.240 -0.046 0.093 0.451 25 H N 1.656 120.713 119.070 -0.021 0.000 2.279 25 H HA 0.192 nan 4.556 nan 0.000 0.327 25 H C 0.930 176.245 175.328 -0.021 0.000 1.122 25 H CA 1.732 57.780 56.048 0.000 0.000 1.618 25 H CB 0.326 30.110 29.762 0.036 0.000 1.495 25 H HN 0.193 8.560 8.280 0.146 0.000 0.592 26 T N -0.121 114.506 114.554 0.123 0.000 2.765 26 T HA -0.159 nan 4.350 nan 0.000 0.275 26 T C 0.513 175.055 174.700 -0.263 0.000 1.007 26 T CA -0.128 61.952 62.100 -0.034 0.000 1.175 26 T CB -0.235 68.654 68.868 0.035 0.000 0.993 26 T HN -0.279 8.070 8.240 0.183 0.000 0.510 27 G N 4.879 113.560 108.800 -0.199 0.000 2.720 27 G HA2 -0.048 nan 3.960 nan 0.000 0.237 27 G HA3 -0.048 nan 3.960 nan 0.000 0.237 27 G C -1.142 173.331 174.900 -0.711 0.000 1.239 27 G CA 0.115 44.890 45.100 -0.540 0.000 0.847 27 G HN 0.004 8.282 8.290 -0.020 0.000 0.593 28 T N -3.693 110.420 114.554 -0.735 0.000 2.887 28 T HA 0.668 nan 4.350 nan 0.000 0.292 28 T C -1.738 172.802 174.700 -0.268 0.000 1.087 28 T CA -2.013 59.847 62.100 -0.401 0.000 1.009 28 T CB 3.498 72.176 68.868 -0.316 0.000 1.203 28 T HN 0.205 7.916 8.240 -0.882 0.000 0.518 29 Y N 0.405 120.559 120.300 -0.242 0.000 2.346 29 Y HA 0.423 nan 4.550 nan 0.000 0.332 29 Y C -2.209 173.629 175.900 -0.103 0.000 0.985 29 Y CA -1.704 56.297 58.100 -0.166 0.000 1.112 29 Y CB 3.448 41.823 38.460 -0.142 0.000 1.170 29 Y HN -0.275 8.052 8.280 0.078 0.000 0.447 30 S N 5.343 120.947 115.700 -0.161 0.000 2.541 30 S HA 0.813 nan 4.470 nan 0.000 0.280 30 S C -1.812 172.579 174.600 -0.347 0.000 1.112 30 S CA -0.880 57.238 58.200 -0.136 0.000 0.925 30 S CB 3.288 66.477 63.200 -0.018 0.000 1.067 30 S HN 0.162 8.279 8.310 -0.321 0.000 0.479 31 I N -2.018 118.460 120.570 -0.154 0.000 2.707 31 I HA 0.659 nan 4.170 nan 0.000 0.309 31 I C -2.235 173.942 176.117 0.099 0.000 1.001 31 I CA -1.820 59.414 61.300 -0.110 0.000 1.129 31 I CB 2.822 40.745 38.000 -0.127 0.000 1.308 31 I HN 0.618 8.787 8.210 -0.068 0.000 0.466 32 F N 3.447 123.385 119.950 -0.019 0.000 2.499 32 F HA 0.612 nan 4.527 nan 0.000 0.333 32 F C -0.955 174.896 175.800 0.086 0.000 1.138 32 F CA -1.481 56.552 58.000 0.054 0.000 0.945 32 F CB 1.480 40.530 39.000 0.083 0.000 1.181 32 F HN -0.056 8.370 8.300 0.210 0.000 0.435 33 G N 9.763 118.360 108.800 -0.338 0.000 3.439 33 G HA2 -0.299 nan 3.960 nan 0.000 0.686 33 G HA3 -0.299 nan 3.960 nan 0.000 0.686 33 G C -3.034 171.930 174.900 0.106 0.000 1.075 33 G CA 0.183 45.158 45.100 -0.208 0.000 0.926 33 G HN 0.299 8.414 8.290 -0.291 0.000 0.485 34 H N 1.524 120.631 119.070 0.062 0.000 3.112 34 H HA 0.163 nan 4.556 nan 0.000 0.347 34 H C -2.464 172.967 175.328 0.171 0.000 1.188 34 H CA -0.260 55.890 56.048 0.170 0.000 1.240 34 H CB 4.003 33.904 29.762 0.231 0.000 1.920 34 H HN -0.252 8.122 8.280 0.156 0.000 0.535 35 Q N 3.991 123.692 119.800 -0.166 0.000 2.322 35 Q HA 0.479 nan 4.340 nan 0.000 0.265 35 Q C -1.807 174.034 176.000 -0.264 0.000 0.985 35 Q CA -1.460 54.224 55.803 -0.198 0.000 0.849 35 Q CB 1.746 30.355 28.738 -0.214 0.000 1.274 35 Q HN 0.304 8.324 8.270 -0.416 0.000 0.449 36 M N 6.722 126.238 119.600 -0.140 0.000 2.456 36 M HA 0.350 nan 4.480 nan 0.000 0.324 36 M C -2.190 173.863 176.300 -0.411 0.000 1.124 36 M CA -0.459 54.730 55.300 -0.185 0.000 0.959 36 M CB 3.470 36.095 32.600 0.041 0.000 1.692 36 M HN 0.147 8.341 8.290 -0.161 0.000 0.444 37 R N 2.253 122.414 120.500 -0.565 0.000 2.621 37 R HA 0.828 nan 4.340 nan 0.000 0.292 37 R C -0.705 175.179 176.300 -0.693 0.000 0.969 37 R CA -1.022 54.773 56.100 -0.507 0.000 0.887 37 R CB 2.818 32.955 30.300 -0.271 0.000 1.180 37 R HN 0.223 8.157 8.270 -0.561 0.000 0.450 38 F N 1.618 121.587 119.950 0.033 0.000 2.546 38 F HA 0.192 nan 4.527 nan 0.000 0.320 38 F C -1.214 174.660 175.800 0.123 0.000 1.076 38 F CA -1.285 56.783 58.000 0.113 0.000 0.928 38 F CB 3.554 42.677 39.000 0.205 0.000 1.189 38 F HN 0.962 9.296 8.300 0.058 0.000 0.465 39 D N 2.548 123.107 120.400 0.265 0.000 2.443 39 D HA 0.262 nan 4.640 nan 0.000 0.221 39 D C 0.864 177.299 176.300 0.224 0.000 1.097 39 D CA -1.344 52.773 54.000 0.195 0.000 0.865 39 D CB -0.048 40.831 40.800 0.132 0.000 1.034 39 D HN 0.250 8.780 8.370 0.266 0.000 0.511 40 L N 5.120 126.484 121.223 0.236 0.000 2.362 40 L HA -0.247 nan 4.340 nan 0.000 0.219 40 L C 1.435 178.431 176.870 0.211 0.000 1.134 40 L CA 2.099 57.090 54.840 0.251 0.000 0.807 40 L CB -0.270 41.916 42.059 0.212 0.000 0.927 40 L HN 0.424 8.787 8.230 0.222 0.000 0.447 41 S N 0.579 116.372 115.700 0.155 0.000 2.387 41 S HA -0.277 nan 4.470 nan 0.000 0.230 41 S C 0.765 175.446 174.600 0.135 0.000 1.035 41 S CA 3.039 61.316 58.200 0.129 0.000 1.014 41 S CB -0.172 63.088 63.200 0.100 0.000 0.836 41 S HN -0.392 8.138 8.310 0.144 -0.133 0.466 42 K N -0.934 119.552 120.400 0.144 0.000 2.726 42 K HA 0.196 nan 4.320 nan 0.000 0.209 42 K C -1.228 175.461 176.600 0.147 0.000 1.082 42 K CA -0.635 55.729 56.287 0.128 0.000 1.081 42 K CB 0.582 33.147 32.500 0.109 0.000 0.830 42 K HN -0.684 7.619 8.250 0.159 0.042 0.470 43 G N -0.584 108.328 108.800 0.188 0.000 2.335 43 G HA2 0.096 nan 3.960 nan 0.000 0.291 43 G HA3 0.096 nan 3.960 nan 0.000 0.291 43 G C -2.553 172.522 174.900 0.292 0.000 1.261 43 G CA 0.476 45.693 45.100 0.195 0.000 0.871 43 G HN -0.253 8.114 8.290 0.216 0.052 0.491 44 F N -0.680 119.289 119.950 0.032 0.000 3.482 44 F HA 0.343 nan 4.527 nan 0.000 0.383 44 F C -2.672 173.081 175.800 -0.077 0.000 1.242 44 F CA -2.056 55.923 58.000 -0.036 0.000 1.339 44 F CB 3.624 42.528 39.000 -0.161 0.000 1.855 44 F HN -0.327 8.057 8.300 0.140 0.000 0.731 45 P HA 0.029 nan 4.420 nan 0.000 0.238 45 P C -1.928 175.004 177.300 -0.613 0.000 1.729 45 P CA 0.292 63.082 63.100 -0.516 0.000 1.055 45 P CB -1.161 30.117 31.700 -0.704 0.000 1.980 46 L N 0.522 121.448 121.223 -0.495 0.000 2.295 46 L HA 0.158 nan 4.340 nan 0.000 0.285 46 L C -1.271 175.567 176.870 -0.054 0.000 1.035 46 L CA -1.414 53.206 54.840 -0.367 0.000 0.806 46 L CB 2.381 44.144 42.059 -0.492 0.000 1.214 46 L HN -0.103 7.879 8.230 -0.361 0.032 0.426 47 L N 2.004 123.255 121.223 0.046 0.000 2.513 47 L HA -0.045 nan 4.340 nan 0.000 0.272 47 L C 1.429 178.504 176.870 0.342 0.000 1.187 47 L CA 0.641 55.592 54.840 0.185 0.000 0.895 47 L CB -0.000 42.176 42.059 0.194 0.000 1.147 47 L HN 0.085 8.302 8.230 -0.021 0.000 0.483 48 T N -0.305 114.411 114.554 0.270 0.000 3.035 48 T HA -0.023 nan 4.350 nan 0.000 0.259 48 T C 1.563 176.389 174.700 0.209 0.000 1.078 48 T CA 2.421 64.657 62.100 0.227 0.000 1.132 48 T CB -0.183 68.800 68.868 0.192 0.000 0.900 48 T HN 0.422 8.791 8.240 0.215 0.000 0.480 49 T N -1.831 112.798 114.554 0.126 0.000 3.227 49 T HA -0.008 nan 4.350 nan 0.000 0.257 49 T C -0.361 174.386 174.700 0.079 0.000 1.162 49 T CA 0.825 62.904 62.100 -0.034 0.000 1.051 49 T CB -1.174 67.628 68.868 -0.110 0.000 0.953 49 T HN -0.270 8.195 8.240 0.124 -0.151 0.535 50 K N -0.264 120.237 120.400 0.169 0.000 2.584 50 K HA 0.051 nan 4.320 nan 0.000 0.260 50 K C -2.336 174.367 176.600 0.171 0.000 0.949 50 K CA -0.175 56.215 56.287 0.171 0.000 0.888 50 K CB 2.739 35.348 32.500 0.181 0.000 1.330 50 K HN -0.927 7.378 8.250 0.192 0.061 0.432 51 K N 6.314 126.793 120.400 0.132 0.000 2.412 51 K HA 0.012 nan 4.320 nan 0.000 0.281 51 K C -1.501 175.173 176.600 0.123 0.000 1.027 51 K CA 0.854 57.230 56.287 0.148 0.000 0.989 51 K CB 0.715 33.265 32.500 0.084 0.000 0.935 51 K HN -0.164 8.156 8.250 0.116 0.000 0.475 52 V N 5.018 125.027 119.914 0.159 0.000 2.823 52 V HA 0.346 nan 4.120 nan 0.000 0.312 52 V C -2.215 173.869 176.094 -0.016 0.000 1.072 52 V CA -3.474 58.817 62.300 -0.014 0.000 0.937 52 V CB 2.729 34.514 31.823 -0.063 0.000 1.013 52 V HN -0.091 8.302 8.190 0.337 0.000 0.430 53 P HA 0.468 nan 4.420 nan 0.000 0.278 53 P C -0.689 176.555 177.300 -0.095 0.000 1.488 53 P CA -1.131 61.930 63.100 -0.066 0.000 1.100 53 P CB 0.621 32.287 31.700 -0.057 0.000 1.172 54 F N 6.833 126.665 119.950 -0.197 0.000 2.147 54 F HA -0.460 nan 4.527 nan 0.000 0.301 54 F C 1.235 176.939 175.800 -0.161 0.000 1.084 54 F CA 3.269 61.154 58.000 -0.192 0.000 1.268 54 F CB 0.179 39.069 39.000 -0.183 0.000 1.009 54 F HN -0.004 8.379 8.300 0.139 0.000 0.486 55 G N -1.306 107.449 108.800 -0.076 0.000 2.491 55 G HA2 -0.417 nan 3.960 nan 0.000 0.218 55 G HA3 -0.417 nan 3.960 nan 0.000 0.218 55 G C 1.365 176.139 174.900 -0.209 0.000 1.180 55 G CA 2.074 47.086 45.100 -0.146 0.000 0.774 55 G HN 0.098 8.398 8.290 0.046 0.018 0.562 56 L N 0.277 121.400 121.223 -0.167 0.000 2.275 56 L HA -0.193 nan 4.340 nan 0.000 0.215 56 L C 1.919 178.686 176.870 -0.171 0.000 1.119 56 L CA 2.540 57.298 54.840 -0.137 0.000 0.790 56 L CB 0.103 42.132 42.059 -0.051 0.000 0.919 56 L HN -0.617 7.530 8.230 -0.139 0.000 0.443 57 I N -0.329 120.072 120.570 -0.282 0.000 2.406 57 I HA -0.532 nan 4.170 nan 0.000 0.249 57 I C 1.617 177.515 176.117 -0.366 0.000 1.122 57 I CA 3.763 64.895 61.300 -0.280 0.000 1.431 57 I CB -0.238 37.557 38.000 -0.342 0.000 1.087 57 I HN -0.797 7.062 8.210 -0.324 0.157 0.424 58 K N 0.372 120.452 120.400 -0.533 0.000 2.001 58 K HA -0.395 nan 4.320 nan 0.000 0.208 58 K C 2.397 178.810 176.600 -0.311 0.000 1.048 58 K CA 4.276 60.265 56.287 -0.496 0.000 0.932 58 K CB -0.066 32.106 32.500 -0.546 0.000 0.715 58 K HN 0.332 8.218 8.250 -0.607 0.000 0.437 59 S N -0.748 114.778 115.700 -0.289 0.000 2.359 59 S HA -0.476 nan 4.470 nan 0.000 0.223 59 S C 1.924 176.430 174.600 -0.155 0.000 1.039 59 S CA 3.771 61.836 58.200 -0.225 0.000 1.042 59 S CB -0.673 62.368 63.200 -0.265 0.000 0.915 59 S HN -0.263 7.861 8.310 -0.310 0.000 0.439 60 Q N 1.975 121.621 119.800 -0.257 0.000 2.050 60 Q HA -0.282 nan 4.340 nan 0.000 0.202 60 Q C 2.455 178.083 176.000 -0.621 0.000 0.980 60 Q CA 2.760 58.307 55.803 -0.426 0.000 0.840 60 Q CB 0.025 28.586 28.738 -0.294 0.000 0.898 60 Q HN -0.788 7.339 8.270 -0.231 0.005 0.424 61 L N 0.855 121.846 121.223 -0.386 0.000 1.955 61 L HA -0.337 nan 4.340 nan 0.000 0.213 61 L C 2.146 178.915 176.870 -0.169 0.000 1.072 61 L CA 3.278 57.988 54.840 -0.217 0.000 0.755 61 L CB -0.209 41.770 42.059 -0.133 0.000 0.888 61 L HN -0.363 7.615 8.230 -0.297 0.074 0.432 62 L N -3.708 117.412 121.223 -0.172 0.000 2.270 62 L HA -0.395 nan 4.340 nan 0.000 0.217 62 L C 2.106 178.665 176.870 -0.519 0.000 1.107 62 L CA 2.172 56.880 54.840 -0.219 0.000 0.772 62 L CB -1.557 40.468 42.059 -0.057 0.000 0.902 62 L HN 0.220 8.345 8.230 -0.174 0.000 0.439 63 W N -1.964 118.958 121.300 -0.630 0.000 2.443 63 W HA -0.211 nan 4.660 nan 0.000 0.296 63 W C 0.792 177.021 176.519 -0.482 0.000 1.202 63 W CA 3.153 60.032 57.345 -0.776 0.000 1.312 63 W CB 0.579 29.673 29.460 -0.611 0.000 1.120 63 W HN -0.562 7.347 8.180 -0.156 0.178 0.536 64 F N -2.509 117.233 119.950 -0.347 0.000 2.146 64 F HA -0.315 nan 4.527 nan 0.000 0.298 64 F C 2.356 178.024 175.800 -0.221 0.000 1.096 64 F CA 1.673 59.370 58.000 -0.506 0.000 1.275 64 F CB -0.370 38.284 39.000 -0.576 0.000 1.008 64 F HN -0.487 7.564 8.300 -0.276 0.084 0.480 65 L N -4.452 116.824 121.223 0.089 0.000 2.627 65 L HA -0.164 nan 4.340 nan 0.000 0.233 65 L C -1.313 175.731 176.870 0.289 0.000 1.144 65 L CA 0.142 55.134 54.840 0.254 0.000 0.892 65 L CB -0.115 42.032 42.059 0.147 0.000 1.039 65 L HN -0.425 7.705 8.230 -0.057 0.066 0.442 66 H N -6.145 112.974 119.070 0.082 0.000 2.946 66 H HA 0.109 nan 4.556 nan 0.000 0.217 66 H C 0.176 175.424 175.328 -0.133 0.000 1.393 66 H CA -0.991 55.060 56.048 0.005 0.000 1.306 66 H CB 0.063 29.841 29.762 0.028 0.000 2.062 66 H HN -0.753 7.363 8.280 -0.120 0.092 0.520 67 G N 2.059 110.859 108.800 0.000 0.000 2.498 67 G HA2 -0.540 nan 3.960 nan 0.000 0.229 67 G HA3 -0.540 nan 3.960 nan 0.000 0.229 67 G C -0.076 174.682 174.900 -0.236 0.000 1.156 67 G CA 0.432 45.475 45.100 -0.095 0.000 0.680 67 G HN -0.033 8.281 8.290 0.039 0.000 0.512 68 D N 2.834 123.021 120.400 -0.354 0.000 2.533 68 D HA -0.038 nan 4.640 nan 0.000 0.236 68 D C -0.415 175.399 176.300 -0.811 0.000 1.137 68 D CA 1.773 55.447 54.000 -0.543 0.000 0.867 68 D CB 1.123 41.537 40.800 -0.642 0.000 1.170 68 D HN -0.418 7.706 8.370 -0.290 0.072 0.474 69 T N -4.408 109.905 114.554 -0.401 0.000 3.174 69 T HA 0.144 nan 4.350 nan 0.000 0.269 69 T C -0.776 173.959 174.700 0.057 0.000 1.017 69 T CA -1.816 60.114 62.100 -0.283 0.000 0.899 69 T CB -0.125 68.646 68.868 -0.162 0.000 1.077 69 T HN 0.196 8.296 8.240 -0.234 0.000 0.552 70 N N 0.786 119.619 118.700 0.220 0.000 2.407 70 N HA 0.473 nan 4.740 nan 0.000 0.277 70 N C 1.071 176.846 175.510 0.442 0.000 0.995 70 N CA -1.426 51.795 53.050 0.285 0.000 0.903 70 N CB 2.685 41.261 38.487 0.148 0.000 1.218 70 N HN -0.796 7.782 8.380 0.166 -0.098 0.487 71 I N 3.054 123.777 120.570 0.255 0.000 2.916 71 I HA -0.323 nan 4.170 nan 0.000 0.267 71 I C 0.827 176.938 176.117 -0.009 0.000 1.263 71 I CA 2.332 63.647 61.300 0.025 0.000 1.471 71 I CB -0.838 37.163 38.000 0.001 0.000 1.089 71 I HN 0.857 9.202 8.210 0.225 0.000 0.468 72 R N 1.027 121.547 120.500 0.034 0.000 2.127 72 R HA -0.421 nan 4.340 nan 0.000 0.238 72 R C 1.969 178.292 176.300 0.037 0.000 1.134 72 R CA 3.564 59.653 56.100 -0.018 0.000 0.975 72 R CB -0.323 29.963 30.300 -0.022 0.000 0.865 72 R HN 0.318 9.002 8.270 0.058 -0.379 0.447 73 F N -0.075 119.855 119.950 -0.033 0.000 2.206 73 F HA -0.254 nan 4.527 nan 0.000 0.298 73 F C 1.423 177.145 175.800 -0.131 0.000 1.090 73 F CA 2.937 60.928 58.000 -0.015 0.000 1.323 73 F CB -0.036 39.071 39.000 0.177 0.000 1.028 73 F HN -0.851 7.664 8.300 0.359 0.000 0.492 74 L N -1.842 119.347 121.223 -0.056 0.000 2.083 74 L HA -0.394 nan 4.340 nan 0.000 0.209 74 L C 1.830 178.497 176.870 -0.339 0.000 1.083 74 L CA 2.835 57.490 54.840 -0.307 0.000 0.752 74 L CB -0.528 41.159 42.059 -0.619 0.000 0.899 74 L HN -0.971 7.122 8.230 -0.088 0.084 0.433 75 L N -2.848 118.185 121.223 -0.317 0.000 2.093 75 L HA -0.338 nan 4.340 nan 0.000 0.208 75 L C 2.182 178.850 176.870 -0.338 0.000 1.085 75 L CA 3.274 57.888 54.840 -0.377 0.000 0.755 75 L CB -0.585 41.338 42.059 -0.227 0.000 0.904 75 L HN 0.262 8.351 8.230 -0.236 0.000 0.435 76 Q N -3.495 116.111 119.800 -0.324 0.000 2.403 76 Q HA -0.133 nan 4.340 nan 0.000 0.203 76 Q C 0.595 176.259 176.000 -0.561 0.000 0.932 76 Q CA 1.308 56.883 55.803 -0.380 0.000 0.945 76 Q CB -0.423 28.082 28.738 -0.388 0.000 1.045 76 Q HN -0.459 7.633 8.270 -0.297 0.000 0.511 77 H N -0.197 118.660 119.070 -0.355 0.000 2.475 77 H HA 0.197 nan 4.556 nan 0.000 0.276 77 H C -1.242 173.927 175.328 -0.265 0.000 1.126 77 H CA -1.423 54.417 56.048 -0.347 0.000 1.023 77 H CB 0.259 29.734 29.762 -0.479 0.000 1.669 77 H HN -0.853 7.025 8.280 -0.345 0.194 0.573 78 R N -2.879 117.528 120.500 -0.156 0.000 3.679 78 R HA -0.358 nan 4.340 nan 0.000 0.268 78 R C -1.384 174.858 176.300 -0.097 0.000 1.129 78 R CA 1.061 57.105 56.100 -0.092 0.000 0.747 78 R CB -1.967 28.345 30.300 0.019 0.000 1.116 78 R HN -0.157 7.922 8.270 -0.197 0.073 0.488 79 N N -0.857 117.664 118.700 -0.298 0.000 2.408 79 N HA 0.075 nan 4.740 nan 0.000 0.280 79 N C -1.076 174.262 175.510 -0.287 0.000 1.002 79 N CA -0.628 52.322 53.050 -0.168 0.000 0.907 79 N CB 1.363 39.751 38.487 -0.166 0.000 1.161 79 N HN -0.389 7.717 8.380 -0.386 0.042 0.488 80 H N 2.871 121.930 119.070 -0.018 0.000 2.637 80 H HA 0.212 nan 4.556 nan 0.000 0.245 80 H C 0.860 176.188 175.328 0.000 0.000 1.190 80 H CA -0.873 55.169 56.048 -0.011 0.000 0.934 80 H CB 0.414 30.167 29.762 -0.016 0.000 1.950 80 H HN 0.393 8.819 8.280 0.243 0.000 0.614 81 I N 1.945 122.571 120.570 0.092 0.000 2.264 81 I HA -0.343 nan 4.170 nan 0.000 0.248 81 I C 0.481 176.454 176.117 -0.239 0.000 1.111 81 I CA 2.373 63.643 61.300 -0.050 0.000 1.382 81 I CB -0.413 37.579 38.000 -0.014 0.000 1.060 81 I HN 0.130 8.759 8.210 0.097 -0.361 0.418 82 W N -4.828 116.352 121.300 -0.199 0.000 3.239 82 W HA 0.165 nan 4.660 nan 0.000 0.368 82 W C -0.049 176.406 176.519 -0.106 0.000 1.154 82 W CA -1.063 56.133 57.345 -0.248 0.000 1.860 82 W CB -0.533 28.769 29.460 -0.262 0.000 1.094 82 W HN -0.237 8.113 8.180 0.284 0.000 0.643 83 D N 0.350 120.839 120.400 0.149 0.000 2.097 83 D HA -0.348 nan 4.640 nan 0.000 0.195 83 D C 1.284 177.744 176.300 0.266 0.000 0.989 83 D CA 4.072 58.197 54.000 0.209 0.000 0.827 83 D CB 0.520 41.435 40.800 0.192 0.000 0.966 83 D HN -0.585 7.657 8.370 0.103 0.189 0.456 84 E N -1.102 119.260 120.200 0.271 0.000 2.107 84 E HA -0.225 nan 4.350 nan 0.000 0.191 84 E C 2.464 179.442 176.600 0.630 0.000 0.982 84 E CA 2.413 59.109 56.400 0.495 0.000 0.809 84 E CB -0.398 29.669 29.700 0.611 0.000 0.756 84 E HN 0.309 8.768 8.360 0.164 0.000 0.459 85 W N -1.495 120.006 121.300 0.335 0.000 2.341 85 W HA -0.252 nan 4.660 nan 0.000 0.283 85 W C 1.633 178.320 176.519 0.279 0.000 1.215 85 W CA 1.921 59.440 57.345 0.291 0.000 1.211 85 W CB -1.197 28.415 29.460 0.253 0.000 1.131 85 W HN -0.350 8.050 8.180 0.366 0.000 0.552 86 A N -1.737 121.370 122.820 0.478 0.000 1.972 86 A HA -0.212 nan 4.320 nan 0.000 0.219 86 A C 1.001 178.608 177.584 0.039 0.000 1.169 86 A CA 2.369 54.625 52.037 0.366 0.000 0.635 86 A CB -0.830 18.468 19.000 0.497 0.000 0.810 86 A HN -0.637 7.772 8.150 0.476 0.026 0.446 87 F N -1.715 118.082 119.950 -0.256 0.000 2.416 87 F HA -0.054 nan 4.527 nan 0.000 0.296 87 F C 0.897 176.696 175.800 -0.001 0.000 1.099 87 F CA 0.737 58.502 58.000 -0.391 0.000 1.427 87 F CB 1.460 40.218 39.000 -0.404 0.000 1.079 87 F HN -0.599 7.732 8.300 0.282 0.138 0.536 88 E N 0.707 121.105 120.200 0.330 0.000 2.112 88 E HA -0.329 nan 4.350 nan 0.000 0.190 88 E C 2.148 178.855 176.600 0.178 0.000 0.979 88 E CA 3.088 59.675 56.400 0.312 0.000 0.814 88 E CB -0.103 29.837 29.700 0.400 0.000 0.762 88 E HN -0.177 8.367 8.360 0.500 0.116 0.460 89 K N -2.307 118.233 120.400 0.233 0.000 2.574 89 K HA -0.191 nan 4.320 nan 0.000 0.193 89 K C -0.178 176.671 176.600 0.414 0.000 1.035 89 K CA 1.633 58.070 56.287 0.251 0.000 0.982 89 K CB 0.028 32.675 32.500 0.246 0.000 0.795 89 K HN 0.008 8.428 8.250 0.284 0.000 0.491 90 W N -4.368 116.945 121.300 0.021 0.000 4.359 90 W HA 0.150 nan 4.660 nan 0.000 0.200 90 W C 0.131 176.475 176.519 -0.292 0.000 1.068 90 W CA 0.601 57.904 57.345 -0.070 0.000 1.787 90 W CB 1.580 30.924 29.460 -0.195 0.000 0.717 90 W HN -0.650 7.442 8.180 0.214 0.217 0.930 91 V N 3.026 122.459 119.914 -0.800 0.000 2.313 91 V HA -0.641 nan 4.120 nan 0.000 0.253 91 V C 1.177 177.111 176.094 -0.266 0.000 1.070 91 V CA 4.246 65.996 62.300 -0.916 0.000 1.057 91 V CB -0.813 30.378 31.823 -1.053 0.000 0.653 91 V HN 0.264 7.920 8.190 -0.715 0.105 0.450 92 K N -4.723 115.590 120.400 -0.146 0.000 2.281 92 K HA -0.248 nan 4.320 nan 0.000 0.203 92 K C 0.581 177.192 176.600 0.018 0.000 1.046 92 K CA 1.667 57.945 56.287 -0.015 0.000 0.938 92 K CB 0.233 32.752 32.500 0.031 0.000 0.737 92 K HN -0.306 7.833 8.250 -0.162 0.013 0.458 93 S N -1.746 113.966 115.700 0.019 0.000 2.547 93 S HA 0.253 nan 4.470 nan 0.000 0.270 93 S C -0.617 174.030 174.600 0.077 0.000 1.150 93 S CA -0.660 57.590 58.200 0.083 0.000 0.850 93 S CB 3.020 66.328 63.200 0.180 0.000 1.118 93 S HN -0.269 7.867 8.310 -0.065 0.135 0.461 94 D N 3.293 123.734 120.400 0.069 0.000 6.766 94 D HA -0.396 nan 4.640 nan 0.000 0.194 94 D C 0.346 176.627 176.300 -0.031 0.000 1.850 94 D CA 2.755 56.773 54.000 0.029 0.000 0.896 94 D CB 0.126 40.976 40.800 0.084 0.000 0.781 94 D HN 0.520 8.933 8.370 0.073 0.000 0.744 95 E N -2.731 117.513 120.200 0.073 0.000 2.042 95 E HA -0.153 nan 4.350 nan 0.000 0.189 95 E C -0.024 176.323 176.600 -0.421 0.000 0.974 95 E CA 0.872 57.251 56.400 -0.036 0.000 0.806 95 E CB 0.983 30.863 29.700 0.300 0.000 0.769 95 E HN -0.356 8.123 8.360 0.258 0.036 0.451 96 Y N -0.073 119.850 120.300 -0.629 0.000 2.319 96 Y HA -0.118 nan 4.550 nan 0.000 0.328 96 Y C -1.567 174.088 175.900 -0.409 0.000 1.133 96 Y CA 0.753 58.392 58.100 -0.768 0.000 1.265 96 Y CB 1.030 38.624 38.460 -1.443 0.000 1.218 96 Y HN -0.423 7.665 8.280 -0.320 0.000 0.508 97 H N 4.331 123.002 119.070 -0.665 0.000 3.188 97 H HA 0.227 nan 4.556 nan 0.000 0.325 97 H C -2.197 172.512 175.328 -1.032 0.000 1.033 97 H CA -1.821 53.816 56.048 -0.685 0.000 1.443 97 H CB 1.657 31.242 29.762 -0.295 0.000 1.968 97 H HN 0.088 8.043 8.280 -0.541 0.000 0.449 98 G N 2.691 110.807 108.800 -1.140 0.000 2.364 98 G HA2 0.003 nan 3.960 nan 0.000 0.286 98 G HA3 0.003 nan 3.960 nan 0.000 0.286 98 G C -2.620 171.989 174.900 -0.484 0.000 1.241 98 G CA -0.467 44.112 45.100 -0.870 0.000 0.887 98 G HN -0.055 7.693 8.290 -0.904 0.000 0.484 99 P HA -0.067 nan 4.420 nan 0.000 0.270 99 P C 0.705 178.061 177.300 0.094 0.000 1.181 99 P CA -0.495 62.626 63.100 0.035 0.000 0.767 99 P CB 0.212 31.988 31.700 0.127 0.000 0.799 100 D N 3.059 123.528 120.400 0.115 0.000 2.370 100 D HA -0.433 nan 4.640 nan 0.000 0.190 100 D C 1.607 178.059 176.300 0.253 0.000 1.019 100 D CA 2.506 56.614 54.000 0.178 0.000 0.869 100 D CB -0.705 40.239 40.800 0.240 0.000 0.944 100 D HN 0.514 8.929 8.370 0.075 0.000 0.456 101 M N -3.764 116.085 119.600 0.415 0.000 2.540 101 M HA -0.355 nan 4.480 nan 0.000 0.214 101 M C -0.349 176.135 176.300 0.307 0.000 1.079 101 M CA 0.770 56.367 55.300 0.495 0.000 0.929 101 M CB -1.675 31.103 32.600 0.297 0.000 1.304 101 M HN 0.152 8.690 8.290 0.412 -0.000 0.428 102 T N 2.473 117.150 114.554 0.205 0.000 2.794 102 T HA 0.094 nan 4.350 nan 0.000 0.304 102 T C -0.952 173.845 174.700 0.161 0.000 0.973 102 T CA 0.286 62.477 62.100 0.151 0.000 0.972 102 T CB -0.595 68.322 68.868 0.081 0.000 0.952 102 T HN -0.219 8.068 8.240 0.191 0.067 0.509 103 D N 6.960 127.517 120.400 0.262 0.000 9.828 103 D HA -0.303 nan 4.640 nan 0.000 0.287 103 D C -2.803 173.624 176.300 0.211 0.000 2.774 103 D CA 0.898 55.009 54.000 0.186 0.000 2.585 103 D CB 0.448 41.275 40.800 0.044 0.000 1.060 103 D HN -0.145 8.448 8.370 0.401 0.017 0.782 104 F N -0.543 119.369 119.950 -0.063 0.000 3.205 104 F HA 0.578 nan 4.527 nan 0.000 0.336 104 F C -0.150 175.457 175.800 -0.322 0.000 1.255 104 F CA -1.561 56.354 58.000 -0.141 0.000 0.998 104 F CB 1.807 40.973 39.000 0.277 0.000 1.531 104 F HN -0.362 7.823 8.300 -0.192 0.000 0.521 105 G N 0.428 108.825 108.800 -0.672 0.000 4.230 105 G HA2 -0.586 nan 3.960 nan 0.000 0.340 105 G HA3 -0.586 nan 3.960 nan 0.000 0.340 105 G C 0.471 175.149 174.900 -0.369 0.000 1.315 105 G CA 2.109 46.712 45.100 -0.828 0.000 1.033 105 G HN 0.060 7.870 8.290 -0.799 0.000 0.741 106 H N 5.873 124.751 119.070 -0.321 0.000 2.325 106 H HA -0.331 nan 4.556 nan 0.000 0.293 106 H C 1.420 176.660 175.328 -0.146 0.000 1.106 106 H CA 2.899 58.850 56.048 -0.163 0.000 1.247 106 H CB -0.156 29.524 29.762 -0.137 0.000 1.359 106 H HN -0.042 8.120 8.280 -0.196 0.000 0.488 107 R N 0.326 120.517 120.500 -0.515 0.000 4.031 107 R HA -0.048 nan 4.340 nan 0.000 0.269 107 R C -1.218 174.855 176.300 -0.378 0.000 1.668 107 R CA -0.191 55.572 56.100 -0.562 0.000 1.432 107 R CB -0.962 28.982 30.300 -0.593 0.000 1.374 107 R HN -0.672 7.362 8.270 -0.358 0.021 0.681 108 S N -0.742 114.848 115.700 -0.182 0.000 2.391 108 S HA 0.028 nan 4.470 nan 0.000 0.275 108 S C 0.021 174.718 174.600 0.162 0.000 1.032 108 S CA 0.940 59.189 58.200 0.081 0.000 1.421 108 S CB 1.588 64.784 63.200 -0.006 0.000 1.176 108 S HN -0.010 8.065 8.310 -0.194 0.119 0.615 109 Q N 3.476 123.307 119.800 0.052 0.000 2.224 109 Q HA -0.216 nan 4.340 nan 0.000 0.203 109 Q C -0.699 175.346 176.000 0.074 0.000 0.970 109 Q CA 2.304 58.161 55.803 0.090 0.000 0.865 109 Q CB 1.243 30.020 28.738 0.065 0.000 0.922 109 Q HN -0.115 8.026 8.270 -0.042 0.104 0.445 110 K N -3.306 117.108 120.400 0.024 0.000 2.589 110 K HA 0.108 nan 4.320 nan 0.000 0.253 110 K C -2.538 174.046 176.600 -0.027 0.000 0.974 110 K CA -0.172 56.125 56.287 0.018 0.000 0.835 110 K CB 2.676 35.173 32.500 -0.005 0.000 1.272 110 K HN -0.895 7.386 8.250 -0.031 -0.050 0.444 111 A N 5.339 128.185 122.820 0.044 0.000 2.414 111 A HA 0.651 nan 4.320 nan 0.000 0.278 111 A C -2.229 175.417 177.584 0.104 0.000 1.228 111 A CA -1.551 50.540 52.037 0.089 0.000 0.857 111 A CB 0.694 19.861 19.000 0.278 0.000 1.389 111 A HN 0.107 8.299 8.150 0.070 0.000 0.452 112 P HA 0.012 nan 4.420 nan 0.000 0.203 112 P C -0.058 177.352 177.300 0.183 0.000 1.089 112 P CA 0.533 63.735 63.100 0.171 0.000 0.726 112 P CB 0.656 32.473 31.700 0.195 0.000 0.805 113 E N 0.020 120.341 120.200 0.203 0.000 2.371 113 E HA -0.180 nan 4.350 nan 0.000 0.194 113 E C 1.346 178.041 176.600 0.157 0.000 1.012 113 E CA 0.646 57.129 56.400 0.138 0.000 0.860 113 E CB -1.086 28.664 29.700 0.084 0.000 0.811 113 E HN 0.512 8.999 8.360 0.212 0.000 0.502 114 F N 0.677 120.706 119.950 0.131 0.000 2.060 114 F HA -0.546 nan 4.527 nan 0.000 0.293 114 F C 1.624 177.604 175.800 0.301 0.000 1.096 114 F CA 3.302 61.426 58.000 0.207 0.000 1.241 114 F CB -0.292 38.828 39.000 0.201 0.000 0.959 114 F HN -0.092 8.456 8.300 0.512 0.059 0.499 115 A N -0.708 122.359 122.820 0.411 0.000 1.900 115 A HA -0.538 nan 4.320 nan 0.000 0.225 115 A C 1.537 179.192 177.584 0.117 0.000 1.414 115 A CA 2.916 55.106 52.037 0.255 0.000 0.702 115 A CB -0.872 18.103 19.000 -0.041 0.000 0.845 115 A HN 0.022 8.425 8.150 0.421 0.000 0.478 116 A N -5.125 117.707 122.820 0.020 0.000 2.248 116 A HA -0.181 nan 4.320 nan 0.000 0.210 116 A C 0.792 178.373 177.584 -0.004 0.000 1.174 116 A CA 2.159 54.196 52.037 0.001 0.000 0.750 116 A CB -0.381 18.611 19.000 -0.014 0.000 0.780 116 A HN -0.336 7.825 8.150 0.018 0.000 0.478 117 V N -2.709 117.176 119.914 -0.049 0.000 2.950 117 V HA 0.036 nan 4.120 nan 0.000 0.231 117 V C 1.085 177.187 176.094 0.014 0.000 1.205 117 V CA 2.065 64.308 62.300 -0.095 0.000 1.239 117 V CB 0.587 32.215 31.823 -0.325 0.000 1.050 117 V HN 0.169 8.141 8.190 -0.047 0.190 0.498 118 Y N 0.980 121.249 120.300 -0.052 0.000 2.207 118 Y HA -0.457 nan 4.550 nan 0.000 0.287 118 Y C 1.921 177.807 175.900 -0.023 0.000 1.156 118 Y CA 3.763 61.960 58.100 0.162 0.000 1.182 118 Y CB -0.237 38.531 38.460 0.514 0.000 0.979 118 Y HN 0.056 8.310 8.280 -0.043 0.000 0.521 119 H N -2.775 116.182 119.070 -0.189 0.000 2.329 119 H HA -0.104 nan 4.556 nan 0.000 0.306 119 H C 1.313 176.525 175.328 -0.193 0.000 1.062 119 H CA 3.030 58.892 56.048 -0.311 0.000 1.364 119 H CB -0.124 29.537 29.762 -0.168 0.000 1.409 119 H HN -0.275 8.181 8.280 0.345 0.031 0.519 120 E N -2.068 118.144 120.200 0.020 0.000 2.107 120 E HA -0.218 nan 4.350 nan 0.000 0.191 120 E C 1.977 178.595 176.600 0.031 0.000 0.982 120 E CA 2.316 58.721 56.400 0.008 0.000 0.809 120 E CB 0.605 30.317 29.700 0.020 0.000 0.756 120 E HN -0.234 8.069 8.360 0.055 0.090 0.459 121 E N -0.612 119.632 120.200 0.074 0.000 2.106 121 E HA -0.173 nan 4.350 nan 0.000 0.192 121 E C 0.623 177.293 176.600 0.116 0.000 0.984 121 E CA 2.095 58.603 56.400 0.180 0.000 0.806 121 E CB 0.255 30.137 29.700 0.303 0.000 0.750 121 E HN -0.068 8.231 8.360 0.071 0.103 0.458 122 M N -1.582 117.876 119.600 -0.237 0.000 3.654 122 M HA 0.050 nan 4.480 nan 0.000 0.212 122 M C -1.458 174.679 176.300 -0.271 0.000 1.354 122 M CA -0.805 54.149 55.300 -0.577 0.000 1.564 122 M CB -1.726 29.837 32.600 -1.728 0.000 1.056 122 M HN -0.727 7.413 8.290 -0.251 0.000 0.608 123 A N 2.382 125.172 122.820 -0.051 0.000 1.803 123 A HA 0.162 nan 4.320 nan 0.000 0.202 123 A C 0.766 178.388 177.584 0.064 0.000 1.802 123 A CA 1.341 53.369 52.037 -0.017 0.000 1.096 123 A CB 1.347 20.333 19.000 -0.023 0.000 1.046 123 A HN 0.513 8.573 8.150 0.036 0.112 0.568 124 K N 0.164 120.625 120.400 0.101 0.000 2.127 124 K HA -0.376 nan 4.320 nan 0.000 0.208 124 K C 2.197 178.899 176.600 0.171 0.000 1.047 124 K CA 2.832 59.195 56.287 0.128 0.000 0.927 124 K CB -0.217 32.389 32.500 0.176 0.000 0.716 124 K HN -0.729 7.572 8.250 0.086 0.000 0.450 125 F N 0.474 120.498 119.950 0.122 0.000 2.046 125 F HA -0.383 nan 4.527 nan 0.000 0.297 125 F C 0.398 176.256 175.800 0.096 0.000 1.123 125 F CA 3.495 61.559 58.000 0.108 0.000 1.199 125 F CB 0.059 39.098 39.000 0.064 0.000 0.972 125 F HN -0.173 8.358 8.300 0.398 0.008 0.474 126 D N -2.749 117.609 120.400 -0.070 0.000 2.348 126 D HA -0.228 nan 4.640 nan 0.000 0.216 126 D C 2.288 178.535 176.300 -0.088 0.000 0.970 126 D CA 2.970 56.877 54.000 -0.156 0.000 0.889 126 D CB -0.689 40.155 40.800 0.073 0.000 0.912 126 D HN -0.204 8.163 8.370 0.160 0.100 0.524 127 D N 1.041 121.431 120.400 -0.016 0.000 2.165 127 D HA -0.108 nan 4.640 nan 0.000 0.213 127 D C 2.118 178.498 176.300 0.132 0.000 0.983 127 D CA 2.948 56.993 54.000 0.075 0.000 0.881 127 D CB 0.606 41.429 40.800 0.037 0.000 1.028 127 D HN -0.246 7.963 8.370 -0.004 0.159 0.457 128 R N 0.568 121.064 120.500 -0.006 0.000 2.165 128 R HA -0.429 nan 4.340 nan 0.000 0.254 128 R C 2.261 178.626 176.300 0.108 0.000 1.153 128 R CA 3.265 59.317 56.100 -0.079 0.000 0.971 128 R CB 0.028 30.010 30.300 -0.530 0.000 0.878 128 R HN -0.410 7.828 8.270 -0.053 0.000 0.449 129 V N -0.493 119.473 119.914 0.087 0.000 2.255 129 V HA -0.326 nan 4.120 nan 0.000 0.247 129 V C 2.275 178.305 176.094 -0.107 0.000 1.051 129 V CA 4.592 66.862 62.300 -0.050 0.000 1.018 129 V CB -0.517 31.093 31.823 -0.355 0.000 0.641 129 V HN -0.369 7.795 8.190 -0.033 0.007 0.445 130 L N -2.587 118.523 121.223 -0.188 0.000 2.465 130 L HA -0.194 nan 4.340 nan 0.000 0.224 130 L C 0.522 176.917 176.870 -0.793 0.000 1.145 130 L CA 2.185 56.753 54.840 -0.453 0.000 0.834 130 L CB -0.346 41.475 42.059 -0.396 0.000 0.944 130 L HN -0.208 7.871 8.230 -0.113 0.084 0.451 131 H N -5.833 113.218 119.070 -0.032 0.000 3.643 131 H HA 0.220 nan 4.556 nan 0.000 0.256 131 H C -1.076 174.245 175.328 -0.012 0.000 1.107 131 H CA 0.111 56.142 56.048 -0.028 0.000 1.175 131 H CB 2.502 32.240 29.762 -0.040 0.000 1.519 131 H HN -0.086 7.968 8.280 -0.036 0.205 0.565 132 D N 1.034 121.492 120.400 0.098 0.000 2.441 132 D HA 0.172 nan 4.640 nan 0.000 0.231 132 D C -0.536 175.821 176.300 0.096 0.000 1.073 132 D CA -1.693 52.360 54.000 0.090 0.000 0.850 132 D CB 1.067 41.911 40.800 0.073 0.000 1.062 132 D HN 0.037 8.453 8.370 0.077 0.000 0.524 133 D N 7.430 127.866 120.400 0.061 0.000 2.144 133 D HA -0.256 nan 4.640 nan 0.000 0.199 133 D C 1.139 177.478 176.300 0.065 0.000 0.984 133 D CA 3.707 57.733 54.000 0.044 0.000 0.834 133 D CB -0.028 40.788 40.800 0.027 0.000 0.955 133 D HN 0.505 8.906 8.370 0.051 0.000 0.465 134 A N -0.357 122.518 122.820 0.093 0.000 1.873 134 A HA -0.302 nan 4.320 nan 0.000 0.218 134 A C 1.977 179.670 177.584 0.181 0.000 1.193 134 A CA 2.948 55.057 52.037 0.121 0.000 0.629 134 A CB -0.566 18.514 19.000 0.135 0.000 0.826 134 A HN 0.106 8.306 8.150 0.084 0.000 0.447 135 F N -0.513 119.449 119.950 0.020 0.000 2.146 135 F HA -0.372 nan 4.527 nan 0.000 0.298 135 F C 1.056 176.841 175.800 -0.024 0.000 1.096 135 F CA 1.618 59.631 58.000 0.021 0.000 1.275 135 F CB 0.095 39.069 39.000 -0.044 0.000 1.008 135 F HN -0.988 7.541 8.300 0.314 -0.041 0.480 136 A N -0.847 121.974 122.820 0.002 0.000 1.869 136 A HA -0.523 nan 4.320 nan 0.000 0.218 136 A C 1.956 179.485 177.584 -0.091 0.000 1.203 136 A CA 3.156 55.140 52.037 -0.088 0.000 0.638 136 A CB -1.053 17.930 19.000 -0.029 0.000 0.831 136 A HN 0.109 8.334 8.150 0.125 0.000 0.450 137 A N -5.027 117.767 122.820 -0.043 0.000 2.131 137 A HA -0.222 nan 4.320 nan 0.000 0.220 137 A C 0.544 178.078 177.584 -0.082 0.000 1.158 137 A CA 2.365 54.377 52.037 -0.041 0.000 0.665 137 A CB -0.439 18.553 19.000 -0.014 0.000 0.795 137 A HN -0.128 8.017 8.150 -0.009 0.000 0.460 138 K N -3.095 117.222 120.400 -0.138 0.000 2.494 138 K HA 0.089 nan 4.320 nan 0.000 0.244 138 K C 1.634 178.071 176.600 -0.272 0.000 1.137 138 K CA 1.173 57.312 56.287 -0.245 0.000 0.872 138 K CB 1.324 33.645 32.500 -0.297 0.000 1.456 138 K HN -0.488 7.489 8.250 -0.140 0.189 0.435 139 Y N -2.793 117.303 120.300 -0.341 0.000 2.584 139 Y HA -0.084 nan 4.550 nan 0.000 0.317 139 Y C 0.940 176.797 175.900 -0.072 0.000 1.208 139 Y CA 1.126 59.099 58.100 -0.211 0.000 1.299 139 Y CB -0.185 38.039 38.460 -0.393 0.000 1.047 139 Y HN -0.256 7.815 8.280 -0.348 0.000 0.506 140 G N -2.815 105.954 108.800 -0.052 0.000 3.274 140 G HA2 0.067 nan 3.960 nan 0.000 0.250 140 G HA3 0.067 nan 3.960 nan 0.000 0.250 140 G C -2.135 172.813 174.900 0.079 0.000 1.024 140 G CA -0.271 44.843 45.100 0.023 0.000 0.840 140 G HN -0.551 7.571 8.290 -0.136 0.086 0.522 141 D N 1.377 121.806 120.400 0.047 0.000 2.467 141 D HA 0.350 nan 4.640 nan 0.000 0.220 141 D C 0.387 176.741 176.300 0.090 0.000 1.103 141 D CA -1.120 52.915 54.000 0.058 0.000 0.886 141 D CB 0.742 41.543 40.800 0.001 0.000 1.025 141 D HN -0.466 7.906 8.370 0.004 0.000 0.514 142 L N 4.552 125.874 121.223 0.164 0.000 2.362 142 L HA -0.294 nan 4.340 nan 0.000 0.219 142 L C 0.729 177.687 176.870 0.147 0.000 1.134 142 L CA 1.536 56.509 54.840 0.221 0.000 0.807 142 L CB 0.151 42.421 42.059 0.351 0.000 0.927 142 L HN 0.621 8.968 8.230 0.195 0.000 0.447 143 G N -2.071 106.765 108.800 0.059 0.000 3.675 143 G HA2 -0.428 nan 3.960 nan 0.000 0.275 143 G HA3 -0.428 nan 3.960 nan 0.000 0.275 143 G C -1.521 173.356 174.900 -0.038 0.000 1.648 143 G CA 0.169 45.268 45.100 -0.003 0.000 1.093 143 G HN -0.658 7.705 8.290 0.048 -0.044 0.617 144 L N 4.409 125.618 121.223 -0.023 0.000 2.276 144 L HA 0.532 nan 4.340 nan 0.000 0.286 144 L C -1.216 175.642 176.870 -0.021 0.000 1.024 144 L CA -0.649 54.143 54.840 -0.081 0.000 0.826 144 L CB 0.929 42.911 42.059 -0.129 0.000 1.211 144 L HN -0.448 7.796 8.230 0.024 0.000 0.422 145 V N -3.037 116.805 119.914 -0.119 0.000 3.206 145 V HA 0.514 nan 4.120 nan 0.000 0.305 145 V C -0.204 175.676 176.094 -0.358 0.000 1.257 145 V CA -2.387 59.824 62.300 -0.149 0.000 1.057 145 V CB 2.451 34.209 31.823 -0.110 0.000 1.075 145 V HN -0.299 7.781 8.190 -0.182 0.000 0.443 146 Y N 1.559 121.610 120.300 -0.416 0.000 2.173 146 Y HA -0.441 nan 4.550 nan 0.000 0.282 146 Y C 1.918 177.224 175.900 -0.989 0.000 1.192 146 Y CA 4.323 61.899 58.100 -0.874 0.000 1.176 146 Y CB -0.736 36.749 38.460 -1.624 0.000 0.969 146 Y HN 0.689 8.746 8.280 -0.372 0.000 0.519 147 G N -2.447 105.968 108.800 -0.642 0.000 2.514 147 G HA2 -0.515 nan 3.960 nan 0.000 0.217 147 G HA3 -0.515 nan 3.960 nan 0.000 0.217 147 G C 0.921 175.671 174.900 -0.250 0.000 1.198 147 G CA 2.304 47.122 45.100 -0.470 0.000 0.780 147 G HN 0.433 8.360 8.290 -0.593 0.008 0.565 148 S N 1.064 116.622 115.700 -0.237 0.000 2.461 148 S HA -0.276 nan 4.470 nan 0.000 0.228 148 S C 2.350 176.914 174.600 -0.059 0.000 1.005 148 S CA 2.458 60.582 58.200 -0.127 0.000 0.942 148 S CB -0.104 63.008 63.200 -0.146 0.000 0.776 148 S HN -0.122 8.010 8.310 -0.298 0.000 0.514 149 Q N 3.393 123.151 119.800 -0.069 0.000 1.990 149 Q HA -0.231 nan 4.340 nan 0.000 0.200 149 Q C 2.924 179.232 176.000 0.512 0.000 0.980 149 Q CA 3.146 59.019 55.803 0.118 0.000 0.832 149 Q CB 0.004 28.783 28.738 0.068 0.000 0.897 149 Q HN -0.457 7.601 8.270 -0.179 0.104 0.427 150 W N -1.323 120.124 121.300 0.245 0.000 2.379 150 W HA -0.187 nan 4.660 nan 0.000 0.307 150 W C 2.144 178.789 176.519 0.211 0.000 1.200 150 W CA 1.442 58.951 57.345 0.274 0.000 1.297 150 W CB -0.423 29.192 29.460 0.258 0.000 1.140 150 W HN 0.472 8.847 8.180 0.325 0.000 0.507 151 R N -4.934 115.796 120.500 0.383 0.000 2.334 151 R HA 0.083 nan 4.340 nan 0.000 0.216 151 R C 0.024 176.407 176.300 0.138 0.000 0.905 151 R CA -0.513 55.716 56.100 0.216 0.000 1.064 151 R CB -0.191 30.194 30.300 0.142 0.000 1.046 151 R HN -0.438 8.033 8.270 0.334 0.000 0.508 152 A N -1.655 121.261 122.820 0.160 0.000 2.897 152 A HA 0.158 nan 4.320 nan 0.000 0.230 152 A C -1.048 176.608 177.584 0.121 0.000 0.896 152 A CA -0.823 51.271 52.037 0.095 0.000 1.114 152 A CB 0.472 19.480 19.000 0.012 0.000 1.230 152 A HN -0.408 7.876 8.150 0.223 0.000 0.481 153 W N 1.551 122.877 121.300 0.043 0.000 2.703 153 W HA -0.325 nan 4.660 nan 0.000 0.356 153 W C -1.494 175.045 176.519 0.033 0.000 1.361 153 W CA 1.561 58.936 57.345 0.050 0.000 1.322 153 W CB -0.163 29.325 29.460 0.047 0.000 1.402 153 W HN -0.255 8.202 8.180 0.462 0.000 0.579 154 H N 8.029 126.981 119.070 -0.198 0.000 2.955 154 H HA -0.030 nan 4.556 nan 0.000 0.290 154 H C -0.379 174.965 175.328 0.025 0.000 1.047 154 H CA 1.136 57.132 56.048 -0.086 0.000 1.484 154 H CB 0.642 30.310 29.762 -0.156 0.000 1.501 154 H HN 0.054 8.189 8.280 -0.241 0.000 0.521 155 T N 3.334 117.943 114.554 0.091 0.000 2.875 155 T HA 0.377 nan 4.350 nan 0.000 0.284 155 T C 1.200 175.978 174.700 0.130 0.000 0.995 155 T CA -1.918 60.271 62.100 0.149 0.000 1.060 155 T CB 1.804 70.731 68.868 0.097 0.000 0.967 155 T HN 0.290 8.453 8.240 -0.127 0.000 0.476 156 S N 4.175 119.949 115.700 0.124 0.000 2.421 156 S HA -0.388 nan 4.470 nan 0.000 0.239 156 S C 0.697 175.335 174.600 0.064 0.000 1.054 156 S CA 2.855 61.108 58.200 0.088 0.000 1.035 156 S CB -0.082 63.160 63.200 0.070 0.000 0.840 156 S HN 0.597 8.992 8.310 0.141 0.000 0.475 157 K N 1.503 121.932 120.400 0.048 0.000 2.559 157 K HA 0.153 nan 4.320 nan 0.000 0.236 157 K C 0.198 176.805 176.600 0.011 0.000 1.185 157 K CA -0.871 55.433 56.287 0.028 0.000 1.157 157 K CB -1.129 31.384 32.500 0.021 0.000 1.782 157 K HN -0.451 7.803 8.250 0.051 0.027 0.419 158 G N 3.578 112.391 108.800 0.022 0.000 2.990 158 G HA2 -0.501 nan 3.960 nan 0.000 0.225 158 G HA3 -0.501 nan 3.960 nan 0.000 0.225 158 G C -0.881 173.950 174.900 -0.115 0.000 1.304 158 G CA 0.797 45.896 45.100 -0.001 0.000 0.816 158 G HN -0.062 8.193 8.290 0.054 0.068 0.528 159 D N 1.611 121.920 120.400 -0.152 0.000 2.588 159 D HA 0.169 nan 4.640 nan 0.000 0.268 159 D C -1.570 174.567 176.300 -0.273 0.000 1.176 159 D CA -1.076 52.791 54.000 -0.222 0.000 1.080 159 D CB 2.089 42.825 40.800 -0.107 0.000 1.186 159 D HN -0.436 7.805 8.370 -0.085 0.077 0.619 160 T N -0.940 113.504 114.554 -0.184 0.000 2.792 160 T HA 0.309 nan 4.350 nan 0.000 0.280 160 T C -0.309 174.389 174.700 -0.004 0.000 0.990 160 T CA -0.625 61.411 62.100 -0.106 0.000 0.960 160 T CB 1.433 70.209 68.868 -0.154 0.000 0.939 160 T HN -0.013 8.140 8.240 -0.145 0.000 0.439 161 I N 8.056 128.675 120.570 0.080 0.000 2.337 161 I HA -0.071 nan 4.170 nan 0.000 0.291 161 I C -1.554 174.635 176.117 0.121 0.000 1.046 161 I CA -0.259 61.096 61.300 0.091 0.000 1.324 161 I CB 1.343 39.405 38.000 0.102 0.000 1.409 161 I HN 0.424 8.718 8.210 0.139 0.000 0.494 162 D N 8.530 128.972 120.400 0.069 0.000 2.498 162 D HA -0.007 nan 4.640 nan 0.000 0.229 162 D C 0.395 176.750 176.300 0.092 0.000 1.188 162 D CA -1.289 52.759 54.000 0.080 0.000 1.028 162 D CB -0.307 40.505 40.800 0.021 0.000 1.087 162 D HN 0.440 8.832 8.370 0.036 0.000 0.510 163 Q N 4.130 124.007 119.800 0.128 0.000 2.096 163 Q HA -0.370 nan 4.340 nan 0.000 0.204 163 Q C 2.183 178.224 176.000 0.069 0.000 0.982 163 Q CA 3.158 59.002 55.803 0.068 0.000 0.850 163 Q CB 0.008 28.768 28.738 0.037 0.000 0.901 163 Q HN -0.193 8.193 8.270 0.193 0.000 0.422 164 L N -1.563 119.742 121.223 0.137 0.000 2.109 164 L HA -0.201 nan 4.340 nan 0.000 0.207 164 L C 1.348 178.317 176.870 0.164 0.000 1.086 164 L CA 2.633 57.560 54.840 0.146 0.000 0.760 164 L CB -0.381 41.804 42.059 0.211 0.000 0.910 164 L HN -0.289 8.058 8.230 0.196 0.000 0.437 165 G N -1.418 107.489 108.800 0.177 0.000 2.446 165 G HA2 -0.451 nan 3.960 nan 0.000 0.217 165 G HA3 -0.451 nan 3.960 nan 0.000 0.217 165 G C 0.904 175.853 174.900 0.082 0.000 1.168 165 G CA 2.497 47.692 45.100 0.159 0.000 0.771 165 G HN -0.554 8.018 8.290 0.162 -0.185 0.551 166 D N 1.989 122.414 120.400 0.043 0.000 2.117 166 D HA -0.188 nan 4.640 nan 0.000 0.197 166 D C 2.716 179.009 176.300 -0.011 0.000 0.987 166 D CA 3.268 57.271 54.000 0.005 0.000 0.829 166 D CB -0.342 40.452 40.800 -0.011 0.000 0.961 166 D HN -0.506 7.815 8.370 0.049 0.079 0.460 167 V N 0.912 120.824 119.914 -0.004 0.000 2.427 167 V HA -0.322 nan 4.120 nan 0.000 0.248 167 V C 2.032 178.073 176.094 -0.088 0.000 1.051 167 V CA 4.131 66.417 62.300 -0.025 0.000 1.048 167 V CB -0.623 31.219 31.823 0.032 0.000 0.666 167 V HN 0.193 8.392 8.190 0.015 0.000 0.456 168 I N -1.934 118.591 120.570 -0.076 0.000 2.676 168 I HA -0.365 nan 4.170 nan 0.000 0.259 168 I C 2.372 178.443 176.117 -0.076 0.000 1.194 168 I CA 1.680 62.903 61.300 -0.129 0.000 1.473 168 I CB -1.872 36.080 38.000 -0.080 0.000 1.096 168 I HN 0.294 8.424 8.210 -0.006 0.076 0.443 169 E N 0.053 120.235 120.200 -0.031 0.000 2.299 169 E HA -0.214 nan 4.350 nan 0.000 0.193 169 E C 2.228 178.800 176.600 -0.045 0.000 0.998 169 E CA 2.530 58.912 56.400 -0.029 0.000 0.851 169 E CB -0.041 29.652 29.700 -0.011 0.000 0.795 169 E HN 0.018 8.288 8.360 -0.008 0.085 0.492 170 Q N -0.565 119.201 119.800 -0.057 0.000 2.172 170 Q HA -0.250 nan 4.340 nan 0.000 0.200 170 Q C 2.786 178.753 176.000 -0.054 0.000 0.964 170 Q CA 3.041 58.812 55.803 -0.053 0.000 0.855 170 Q CB 0.189 28.893 28.738 -0.056 0.000 0.918 170 Q HN -0.141 8.010 8.270 -0.057 0.086 0.444 171 I N -0.499 120.007 120.570 -0.106 0.000 2.208 171 I HA -0.462 nan 4.170 nan 0.000 0.245 171 I C 1.437 177.472 176.117 -0.137 0.000 1.097 171 I CA 3.410 64.620 61.300 -0.150 0.000 1.363 171 I CB -0.183 37.671 38.000 -0.242 0.000 1.051 171 I HN -0.086 8.052 8.210 -0.120 0.000 0.413 172 K N -1.331 119.004 120.400 -0.109 0.000 1.969 172 K HA -0.310 nan 4.320 nan 0.000 0.216 172 K C 1.920 178.477 176.600 -0.073 0.000 1.048 172 K CA 2.902 59.134 56.287 -0.090 0.000 0.948 172 K CB -0.058 32.403 32.500 -0.066 0.000 0.726 172 K HN -0.467 7.719 8.250 -0.106 0.000 0.442 173 T N -3.639 110.897 114.554 -0.031 0.000 2.706 173 T HA -0.141 nan 4.350 nan 0.000 0.255 173 T C 1.558 176.284 174.700 0.043 0.000 1.048 173 T CA 1.698 63.804 62.100 0.010 0.000 1.153 173 T CB 0.038 68.926 68.868 0.034 0.000 0.865 173 T HN -0.436 7.788 8.240 -0.027 0.000 0.414 174 H N 2.684 121.708 119.070 -0.076 0.000 2.727 174 H HA 0.476 nan 4.556 nan 0.000 0.312 174 H C -1.304 173.947 175.328 -0.128 0.000 1.204 174 H CA -1.853 54.154 56.048 -0.068 0.000 1.122 174 H CB -0.917 28.822 29.762 -0.039 0.000 1.453 174 H HN -0.416 7.948 8.280 0.139 0.000 0.514 175 P HA -0.386 nan 4.420 nan 0.000 0.216 175 P C 0.432 177.528 177.300 -0.340 0.000 1.151 175 P CA 2.207 65.082 63.100 -0.375 0.000 0.953 175 P CB 0.059 31.351 31.700 -0.680 0.000 0.789 176 Y N -3.953 116.292 120.300 -0.092 0.000 3.145 176 Y HA -0.107 nan 4.550 nan 0.000 0.373 176 Y C -0.849 175.034 175.900 -0.028 0.000 1.029 176 Y CA -0.236 57.799 58.100 -0.108 0.000 1.713 176 Y CB -2.262 36.127 38.460 -0.117 0.000 1.905 176 Y HN -0.023 7.793 8.280 -0.774 0.000 0.437 177 S N -0.048 115.726 115.700 0.124 0.000 2.503 177 S HA 0.167 nan 4.470 nan 0.000 0.301 177 S C 0.226 174.915 174.600 0.149 0.000 1.087 177 S CA -1.369 56.923 58.200 0.153 0.000 1.042 177 S CB 2.147 65.461 63.200 0.191 0.000 1.043 177 S HN -0.282 8.029 8.310 0.071 0.042 0.489 178 R N 1.740 122.321 120.500 0.135 0.000 2.307 178 R HA -0.069 nan 4.340 nan 0.000 0.199 178 R C -0.159 176.191 176.300 0.082 0.000 1.000 178 R CA 0.983 57.158 56.100 0.125 0.000 1.023 178 R CB 0.224 30.582 30.300 0.097 0.000 0.908 178 R HN 0.456 8.801 8.270 0.124 0.000 0.473 179 R N -0.987 119.554 120.500 0.067 0.000 2.198 179 R HA 0.036 nan 4.340 nan 0.000 0.339 179 R C -1.324 175.002 176.300 0.044 0.000 1.020 179 R CA -0.106 56.011 56.100 0.027 0.000 0.864 179 R CB 0.491 30.794 30.300 0.003 0.000 1.105 179 R HN -0.298 7.961 8.270 0.083 0.060 0.463 180 L N 4.483 125.736 121.223 0.050 0.000 2.367 180 L HA 0.147 nan 4.340 nan 0.000 0.263 180 L C -2.169 174.737 176.870 0.060 0.000 1.473 180 L CA 0.528 55.433 54.840 0.109 0.000 0.807 180 L CB 1.704 43.892 42.059 0.214 0.000 0.968 180 L HN 0.334 8.581 8.230 0.027 0.000 0.520 181 I N 0.534 121.064 120.570 -0.067 0.000 2.828 181 I HA 0.553 nan 4.170 nan 0.000 0.302 181 I C -1.695 174.242 176.117 -0.300 0.000 1.101 181 I CA -1.763 59.400 61.300 -0.228 0.000 1.031 181 I CB 4.289 42.181 38.000 -0.179 0.000 1.231 181 I HN -0.485 7.690 8.210 -0.059 0.000 0.427 182 V N 3.306 122.891 119.914 -0.548 0.000 2.419 182 V HA 0.410 nan 4.120 nan 0.000 0.287 182 V C -1.540 174.351 176.094 -0.339 0.000 1.017 182 V CA -1.776 60.216 62.300 -0.513 0.000 0.844 182 V CB 0.951 32.245 31.823 -0.883 0.000 1.011 182 V HN 0.049 7.789 8.190 -0.750 0.000 0.429 183 S N 6.835 122.439 115.700 -0.160 0.000 2.610 183 S HA 0.457 nan 4.470 nan 0.000 0.273 183 S C -0.479 174.339 174.600 0.364 0.000 1.274 183 S CA -1.194 57.035 58.200 0.048 0.000 1.023 183 S CB 1.409 64.582 63.200 -0.045 0.000 0.962 183 S HN -0.136 8.189 8.310 -0.264 -0.174 0.523 184 A N 4.778 127.957 122.820 0.597 0.000 2.382 184 A HA 0.254 nan 4.320 nan 0.000 0.228 184 A C -1.355 176.625 177.584 0.660 0.000 1.217 184 A CA -0.430 52.049 52.037 0.738 0.000 0.923 184 A CB 1.767 21.182 19.000 0.692 0.000 0.979 184 A HN 0.986 9.458 8.150 0.535 0.000 0.515 185 W N 0.971 122.533 121.300 0.436 0.000 2.357 185 W HA -0.001 nan 4.660 nan 0.000 0.317 185 W C -2.371 174.389 176.519 0.402 0.000 1.101 185 W CA -0.104 57.427 57.345 0.311 0.000 1.380 185 W CB 0.000 29.594 29.460 0.223 0.000 1.266 185 W HN -0.881 7.670 8.180 0.713 0.057 0.419 186 N N 8.744 127.546 118.700 0.170 0.000 2.501 186 N HA 0.241 nan 4.740 nan 0.000 0.245 186 N C -0.924 174.498 175.510 -0.146 0.000 0.974 186 N CA -3.535 49.627 53.050 0.187 0.000 0.941 186 N CB 0.955 39.361 38.487 -0.135 0.000 1.122 186 N HN -0.135 8.178 8.380 -0.111 0.000 0.507 187 P HA -0.277 nan 4.420 nan 0.000 0.218 187 P C 0.496 177.746 177.300 -0.084 0.000 1.150 187 P CA 2.193 65.260 63.100 -0.054 0.000 0.841 187 P CB 0.263 32.028 31.700 0.109 0.000 0.784 188 E N -3.408 116.754 120.200 -0.064 0.000 2.204 188 E HA -0.248 nan 4.350 nan 0.000 0.194 188 E C 0.663 177.187 176.600 -0.127 0.000 0.989 188 E CA 2.203 58.559 56.400 -0.074 0.000 0.824 188 E CB 0.011 29.680 29.700 -0.051 0.000 0.756 188 E HN -0.315 8.183 8.360 -0.027 -0.154 0.477 189 D N -2.791 117.497 120.400 -0.186 0.000 2.392 189 D HA 0.151 nan 4.640 nan 0.000 0.206 189 D C 0.809 176.952 176.300 -0.262 0.000 1.046 189 D CA 1.524 55.391 54.000 -0.222 0.000 0.865 189 D CB 1.570 42.213 40.800 -0.261 0.000 0.969 189 D HN -0.461 7.730 8.370 -0.199 0.060 0.509 190 V N -3.753 115.958 119.914 -0.339 0.000 3.052 190 V HA 0.233 nan 4.120 nan 0.000 0.254 190 V C -1.165 174.804 176.094 -0.208 0.000 1.100 190 V CA 2.410 64.478 62.300 -0.386 0.000 1.112 190 V CB -2.179 29.189 31.823 -0.758 0.000 0.738 190 V HN -0.922 6.956 8.190 -0.331 0.114 0.469 191 P HA 0.026 nan 4.420 nan 0.000 0.271 191 P C -1.295 175.951 177.300 -0.091 0.000 1.601 191 P CA 1.269 64.322 63.100 -0.079 0.000 0.856 191 P CB -1.715 29.955 31.700 -0.050 0.000 1.820 192 T N -1.073 113.412 114.554 -0.115 0.000 3.498 192 T HA 0.027 nan 4.350 nan 0.000 0.118 192 T C -0.799 173.817 174.700 -0.140 0.000 0.639 192 T CA 0.166 62.195 62.100 -0.118 0.000 0.726 192 T CB 0.663 69.457 68.868 -0.124 0.000 0.861 192 T HN 0.144 8.263 8.240 -0.127 0.045 0.232 193 M N 1.888 121.390 119.600 -0.164 0.000 2.188 193 M HA -0.240 nan 4.480 nan 0.000 0.373 193 M C 0.620 176.773 176.300 -0.245 0.000 1.192 193 M CA 1.238 56.423 55.300 -0.191 0.000 0.854 193 M CB -0.028 32.467 32.600 -0.176 0.000 1.821 193 M HN -0.243 7.944 8.290 -0.172 0.000 0.488 194 A N 4.520 127.102 122.820 -0.395 0.000 1.859 194 A HA -0.228 nan 4.320 nan 0.000 0.218 194 A C -0.704 176.595 177.584 -0.474 0.000 1.209 194 A CA 1.669 53.363 52.037 -0.571 0.000 0.639 194 A CB -0.138 18.150 19.000 -1.187 0.000 0.835 194 A HN 0.434 8.349 8.150 -0.393 0.000 0.450 195 L N -2.094 118.795 121.223 -0.557 0.000 2.349 195 L HA 0.414 nan 4.340 nan 0.000 0.278 195 L C -2.408 174.471 176.870 0.014 0.000 0.996 195 L CA -3.108 51.694 54.840 -0.064 0.000 0.825 195 L CB 2.565 44.815 42.059 0.318 0.000 1.243 195 L HN -0.399 7.194 8.230 -1.062 0.000 0.412 196 P HA 0.025 nan 4.420 nan 0.000 0.267 196 P C -2.136 175.271 177.300 0.179 0.000 1.195 196 P CA -0.896 62.224 63.100 0.033 0.000 0.773 196 P CB -0.294 31.453 31.700 0.077 0.000 0.837 197 P HA 0.080 nan 4.420 nan 0.000 0.270 197 P C 0.250 177.794 177.300 0.406 0.000 1.242 197 P CA -0.054 63.167 63.100 0.200 0.000 0.768 197 P CB 0.183 31.929 31.700 0.077 0.000 0.820 198 C N 3.568 123.077 119.300 0.348 0.000 2.419 198 C HA -0.231 nan 4.460 nan 0.000 0.283 198 C C -0.256 174.686 174.990 -0.081 0.000 1.373 198 C CA 1.685 60.756 59.018 0.088 0.000 1.781 198 C CB -0.756 26.927 27.740 -0.095 0.000 1.886 198 C HN 0.576 9.054 8.230 0.414 0.000 0.520 199 H N -0.718 118.689 119.070 0.561 0.000 2.628 199 H HA 0.120 nan 4.556 nan 0.000 0.250 199 H C -0.161 175.483 175.328 0.527 0.000 1.442 199 H CA -0.667 55.610 56.048 0.381 0.000 1.282 199 H CB -0.907 29.000 29.762 0.241 0.000 1.487 199 H HN -0.505 8.147 8.280 0.702 0.049 0.544 200 T N 3.665 118.504 114.554 0.476 0.000 2.612 200 T HA -0.156 nan 4.350 nan 0.000 0.259 200 T C -0.967 174.014 174.700 0.469 0.000 1.065 200 T CA 3.217 65.615 62.100 0.495 0.000 1.167 200 T CB 0.654 69.743 68.868 0.368 0.000 0.863 200 T HN -0.198 8.256 8.240 0.356 0.000 0.407 201 L N 0.457 121.899 121.223 0.365 0.000 2.401 201 L HA 0.596 nan 4.340 nan 0.000 0.266 201 L C -2.871 174.144 176.870 0.241 0.000 0.991 201 L CA -0.787 54.194 54.840 0.236 0.000 0.818 201 L CB 3.755 45.863 42.059 0.081 0.000 1.321 201 L HN -0.718 7.731 8.230 0.365 0.000 0.413 202 Y N 0.810 121.070 120.300 -0.067 0.000 2.332 202 Y HA 0.627 nan 4.550 nan 0.000 0.325 202 Y C -2.897 172.823 175.900 -0.300 0.000 1.054 202 Y CA -2.426 55.552 58.100 -0.203 0.000 1.119 202 Y CB 1.346 39.645 38.460 -0.267 0.000 1.168 202 Y HN 0.120 8.268 8.280 -0.220 0.000 0.439 203 Q N 3.589 123.241 119.800 -0.246 0.000 2.205 203 Q HA 0.734 nan 4.340 nan 0.000 0.249 203 Q C -1.867 173.997 176.000 -0.227 0.000 0.948 203 Q CA -2.120 53.540 55.803 -0.239 0.000 0.895 203 Q CB 3.235 31.912 28.738 -0.102 0.000 1.249 203 Q HN -0.112 8.078 8.270 -0.133 0.000 0.458 204 F N 0.381 120.360 119.950 0.049 0.000 2.631 204 F HA 0.718 nan 4.527 nan 0.000 0.350 204 F C -0.691 175.231 175.800 0.203 0.000 1.080 204 F CA -1.222 56.846 58.000 0.114 0.000 1.026 204 F CB 3.704 42.751 39.000 0.079 0.000 1.347 204 F HN 0.073 8.495 8.300 0.204 0.000 0.501 205 Y N -1.567 118.904 120.300 0.284 0.000 2.474 205 Y HA 0.185 nan 4.550 nan 0.000 0.326 205 Y C -2.602 173.360 175.900 0.103 0.000 1.160 205 Y CA -0.260 57.931 58.100 0.151 0.000 1.056 205 Y CB 3.366 41.899 38.460 0.123 0.000 1.330 205 Y HN -0.004 8.608 8.280 0.552 0.000 0.447 206 V N 1.040 120.874 119.914 -0.134 0.000 3.302 206 V HA 0.664 nan 4.120 nan 0.000 0.316 206 V C -2.178 173.684 176.094 -0.387 0.000 1.111 206 V CA -3.559 58.622 62.300 -0.198 0.000 1.029 206 V CB 2.313 33.974 31.823 -0.271 0.000 1.170 206 V HN 0.523 8.593 8.190 -0.200 0.000 0.452 207 N N -2.468 116.139 118.700 -0.154 0.000 5.647 207 N HA -0.037 nan 4.740 nan 0.000 0.142 207 N C -1.130 174.411 175.510 0.051 0.000 0.992 207 N CA 0.335 53.367 53.050 -0.030 0.000 1.197 207 N CB 1.299 39.704 38.487 -0.136 0.000 1.481 207 N HN -0.020 8.309 8.380 -0.084 0.000 1.014 208 D N -0.414 120.045 120.400 0.098 0.000 3.070 208 D HA -0.361 nan 4.640 nan 0.000 0.220 208 D C 0.657 176.975 176.300 0.031 0.000 1.176 208 D CA 1.390 55.424 54.000 0.058 0.000 0.924 208 D CB -1.020 39.808 40.800 0.047 0.000 1.124 208 D HN 0.690 9.152 8.370 0.153 0.000 0.411 209 G N -6.831 101.971 108.800 0.004 0.000 2.175 209 G HA2 -0.397 nan 3.960 nan 0.000 0.244 209 G HA3 -0.397 nan 3.960 nan 0.000 0.244 209 G C -1.653 173.234 174.900 -0.022 0.000 0.982 209 G CA 0.286 45.371 45.100 -0.025 0.000 0.641 209 G HN 0.094 8.324 8.290 -0.001 0.059 0.527 210 K N -1.591 118.810 120.400 0.001 0.000 2.378 210 K HA 0.742 nan 4.320 nan 0.000 0.252 210 K C -1.872 174.753 176.600 0.042 0.000 0.931 210 K CA -2.337 53.959 56.287 0.016 0.000 0.794 210 K CB 3.034 35.555 32.500 0.035 0.000 1.181 210 K HN -0.810 7.448 8.250 0.013 0.000 0.425 211 L N 4.281 125.528 121.223 0.039 0.000 2.278 211 L HA 0.221 nan 4.340 nan 0.000 0.287 211 L C -1.278 175.700 176.870 0.180 0.000 1.072 211 L CA -0.513 54.381 54.840 0.091 0.000 0.819 211 L CB 0.919 42.999 42.059 0.035 0.000 1.176 211 L HN 0.367 8.604 8.230 0.011 0.000 0.435 212 S N 6.866 122.730 115.700 0.274 0.000 2.669 212 S HA 0.709 nan 4.470 nan 0.000 0.270 212 S C -1.996 172.802 174.600 0.330 0.000 1.225 212 S CA 0.206 58.574 58.200 0.279 0.000 0.991 212 S CB 1.440 64.794 63.200 0.257 0.000 0.987 212 S HN 0.433 8.938 8.310 0.324 0.000 0.552 213 L N -1.569 119.816 121.223 0.271 0.000 2.540 213 L HA 0.641 nan 4.340 nan 0.000 0.256 213 L C -2.726 174.207 176.870 0.106 0.000 1.001 213 L CA -0.500 54.457 54.840 0.196 0.000 0.843 213 L CB 3.760 45.970 42.059 0.252 0.000 1.436 213 L HN -0.230 8.149 8.230 0.249 0.000 0.410 214 Q N 1.309 121.107 119.800 -0.003 0.000 2.271 214 Q HA 0.637 nan 4.340 nan 0.000 0.268 214 Q C -2.946 173.010 176.000 -0.075 0.000 1.021 214 Q CA -0.961 54.792 55.803 -0.083 0.000 0.802 214 Q CB 4.653 33.327 28.738 -0.107 0.000 1.282 214 Q HN 0.057 8.294 8.270 -0.056 0.000 0.431 215 L N 4.844 125.976 121.223 -0.152 0.000 2.356 215 L HA 0.585 nan 4.340 nan 0.000 0.277 215 L C -2.428 174.341 176.870 -0.168 0.000 0.996 215 L CA -0.989 53.747 54.840 -0.174 0.000 0.822 215 L CB 3.029 44.832 42.059 -0.426 0.000 1.256 215 L HN 0.564 8.645 8.230 -0.248 0.000 0.413 216 Y N 8.449 128.661 120.300 -0.148 0.000 2.504 216 Y HA 0.094 nan 4.550 nan 0.000 0.351 216 Y C -2.335 173.529 175.900 -0.060 0.000 0.988 216 Y CA -0.905 57.123 58.100 -0.120 0.000 1.239 216 Y CB 0.622 39.033 38.460 -0.081 0.000 1.128 216 Y HN 0.645 9.009 8.280 0.141 0.000 0.525 217 Q N 8.438 128.026 119.800 -0.353 0.000 2.307 217 Q HA 0.486 nan 4.340 nan 0.000 0.262 217 Q C -0.256 175.619 176.000 -0.208 0.000 0.961 217 Q CA -2.161 53.571 55.803 -0.119 0.000 0.882 217 Q CB 2.851 31.601 28.738 0.020 0.000 1.264 217 Q HN 1.025 8.855 8.270 -0.537 0.117 0.446 218 R N 5.352 125.841 120.500 -0.019 0.000 2.075 218 R HA -0.125 nan 4.340 nan 0.000 0.226 218 R C 0.145 176.527 176.300 0.138 0.000 1.114 218 R CA 2.285 58.413 56.100 0.046 0.000 0.972 218 R CB 0.829 31.230 30.300 0.168 0.000 0.869 218 R HN 0.201 8.519 8.270 0.081 0.000 0.437 219 S N -1.458 114.351 115.700 0.182 0.000 2.614 219 S HA 0.333 nan 4.470 nan 0.000 0.288 219 S C -1.522 173.231 174.600 0.256 0.000 1.137 219 S CA -1.311 57.056 58.200 0.278 0.000 0.992 219 S CB 1.361 64.738 63.200 0.295 0.000 1.026 219 S HN -0.686 7.709 8.310 0.142 0.000 0.486 220 A N 7.417 130.396 122.820 0.265 0.000 2.357 220 A HA 0.370 nan 4.320 nan 0.000 0.295 220 A C -2.804 174.673 177.584 -0.178 0.000 1.121 220 A CA -0.760 51.371 52.037 0.157 0.000 0.742 220 A CB 3.147 22.346 19.000 0.331 0.000 1.181 220 A HN 0.339 8.685 8.150 0.327 0.000 0.454 221 D N 4.414 124.713 120.400 -0.170 0.000 2.313 221 D HA 0.172 nan 4.640 nan 0.000 0.239 221 D C 1.213 177.511 176.300 -0.003 0.000 1.142 221 D CA -1.611 52.254 54.000 -0.225 0.000 0.847 221 D CB 0.564 41.328 40.800 -0.061 0.000 1.082 221 D HN 0.113 8.474 8.370 -0.015 0.000 0.480 222 I N 6.628 127.208 120.570 0.017 0.000 2.147 222 I HA -0.502 nan 4.170 nan 0.000 0.245 222 I C 1.402 177.753 176.117 0.389 0.000 1.059 222 I CA 3.444 64.843 61.300 0.166 0.000 1.320 222 I CB -0.596 37.473 38.000 0.115 0.000 1.021 222 I HN -0.041 8.100 8.210 -0.115 0.000 0.415 223 F N -1.197 118.864 119.950 0.184 0.000 2.220 223 F HA -0.113 nan 4.527 nan 0.000 0.290 223 F C 0.889 176.743 175.800 0.089 0.000 1.080 223 F CA 3.208 61.319 58.000 0.184 0.000 1.318 223 F CB 1.005 40.076 39.000 0.118 0.000 1.063 223 F HN -0.763 8.102 8.300 0.436 -0.303 0.498 224 L N -4.222 116.839 121.223 -0.270 0.000 2.347 224 L HA 0.052 nan 4.340 nan 0.000 0.196 224 L C 1.814 178.573 176.870 -0.185 0.000 1.072 224 L CA 2.247 56.848 54.840 -0.399 0.000 0.817 224 L CB 0.601 42.438 42.059 -0.370 0.000 1.029 224 L HN -0.130 8.294 8.230 -0.035 -0.215 0.478 225 G N -0.772 107.948 108.800 -0.134 0.000 2.418 225 G HA2 -0.279 nan 3.960 nan 0.000 0.217 225 G HA3 -0.279 nan 3.960 nan 0.000 0.217 225 G C 1.152 176.079 174.900 0.046 0.000 1.158 225 G CA 2.199 47.246 45.100 -0.088 0.000 0.771 225 G HN -0.709 7.694 8.290 -0.108 -0.178 0.545 226 V N 1.785 121.734 119.914 0.058 0.000 2.379 226 V HA -0.124 nan 4.120 nan 0.000 0.245 226 V C -0.604 175.469 176.094 -0.034 0.000 1.044 226 V CA 5.027 67.384 62.300 0.094 0.000 1.036 226 V CB -2.194 29.661 31.823 0.054 0.000 0.664 226 V HN 0.348 8.480 8.190 0.029 0.076 0.453 227 P HA -0.333 nan 4.420 nan 0.000 0.218 227 P C 1.576 178.922 177.300 0.075 0.000 1.165 227 P CA 3.293 66.299 63.100 -0.157 0.000 0.922 227 P CB -0.287 31.345 31.700 -0.114 0.000 0.794 228 F N -5.651 114.254 119.950 -0.074 0.000 2.171 228 F HA -0.325 nan 4.527 nan 0.000 0.300 228 F C 1.968 177.772 175.800 0.007 0.000 1.090 228 F CA 3.165 61.145 58.000 -0.034 0.000 1.293 228 F CB -0.874 38.117 39.000 -0.015 0.000 1.013 228 F HN -0.287 8.397 8.300 0.640 0.000 0.486 229 N N -0.133 118.747 118.700 0.300 0.000 2.142 229 N HA -0.305 nan 4.740 nan 0.000 0.186 229 N C 2.125 177.815 175.510 0.301 0.000 1.023 229 N CA 3.079 56.314 53.050 0.309 0.000 0.852 229 N CB -0.048 38.686 38.487 0.411 0.000 0.998 229 N HN -0.734 7.795 8.380 0.296 0.028 0.424 230 I N -2.794 117.966 120.570 0.316 0.000 2.163 230 I HA -0.440 nan 4.170 nan 0.000 0.243 230 I C 1.162 177.167 176.117 -0.187 0.000 1.085 230 I CA 3.923 65.375 61.300 0.254 0.000 1.347 230 I CB -0.627 37.384 38.000 0.017 0.000 1.044 230 I HN -0.463 7.921 8.210 0.289 0.000 0.408 231 A N -0.384 122.321 122.820 -0.192 0.000 1.873 231 A HA -0.344 nan 4.320 nan 0.000 0.215 231 A C 2.206 179.761 177.584 -0.049 0.000 1.186 231 A CA 3.184 55.084 52.037 -0.230 0.000 0.616 231 A CB -0.918 18.015 19.000 -0.113 0.000 0.823 231 A HN -0.586 7.505 8.150 -0.098 0.000 0.442 232 S N 0.648 116.303 115.700 -0.074 0.000 2.359 232 S HA -0.359 nan 4.470 nan 0.000 0.222 232 S C 2.161 176.525 174.600 -0.394 0.000 1.038 232 S CA 4.239 62.320 58.200 -0.199 0.000 1.051 232 S CB -0.232 62.803 63.200 -0.274 0.000 0.944 232 S HN 0.183 8.481 8.310 -0.019 0.000 0.433 233 Y N 0.341 120.443 120.300 -0.329 0.000 2.352 233 Y HA -0.337 nan 4.550 nan 0.000 0.292 233 Y C 1.768 177.269 175.900 -0.665 0.000 1.136 233 Y CA 3.410 61.201 58.100 -0.516 0.000 1.227 233 Y CB -0.617 37.491 38.460 -0.586 0.000 0.991 233 Y HN -0.700 7.439 8.280 -0.235 0.000 0.545 234 A N 0.063 122.507 122.820 -0.626 0.000 1.898 234 A HA -0.260 nan 4.320 nan 0.000 0.216 234 A C 1.926 179.660 177.584 0.250 0.000 1.181 234 A CA 2.947 54.849 52.037 -0.224 0.000 0.620 234 A CB -0.878 18.004 19.000 -0.197 0.000 0.819 234 A HN -0.030 7.637 8.150 -0.660 0.087 0.442 235 L N -0.565 120.796 121.223 0.229 0.000 2.141 235 L HA -0.166 nan 4.340 nan 0.000 0.209 235 L C 1.524 178.393 176.870 -0.002 0.000 1.094 235 L CA 2.746 57.642 54.840 0.094 0.000 0.763 235 L CB -0.182 41.865 42.059 -0.020 0.000 0.908 235 L HN 0.043 8.193 8.230 0.166 0.179 0.437 236 L N -1.834 119.342 121.223 -0.079 0.000 2.072 236 L HA -0.311 nan 4.340 nan 0.000 0.205 236 L C 1.889 178.763 176.870 0.007 0.000 1.079 236 L CA 3.538 58.322 54.840 -0.093 0.000 0.752 236 L CB -1.178 40.757 42.059 -0.206 0.000 0.906 236 L HN 0.464 8.388 8.230 -0.139 0.223 0.436 237 T N 0.878 115.471 114.554 0.065 0.000 2.788 237 T HA -0.290 nan 4.350 nan 0.000 0.268 237 T C 1.536 176.254 174.700 0.030 0.000 1.044 237 T CA 5.564 67.732 62.100 0.113 0.000 1.139 237 T CB -0.513 68.425 68.868 0.117 0.000 0.867 237 T HN 0.078 8.329 8.240 0.018 0.000 0.454 238 H N 1.836 120.912 119.070 0.010 0.000 2.395 238 H HA -0.109 nan 4.556 nan 0.000 0.299 238 H C 1.990 177.293 175.328 -0.043 0.000 1.070 238 H CA 4.139 60.191 56.048 0.007 0.000 1.356 238 H CB -0.155 29.603 29.762 -0.006 0.000 1.401 238 H HN -0.754 7.504 8.280 0.211 0.148 0.524 239 L N -0.999 120.220 121.223 -0.008 0.000 1.994 239 L HA -0.407 nan 4.340 nan 0.000 0.208 239 L C 1.830 178.579 176.870 -0.203 0.000 1.071 239 L CA 3.515 58.223 54.840 -0.220 0.000 0.745 239 L CB -0.321 41.541 42.059 -0.328 0.000 0.892 239 L HN -0.273 7.968 8.230 0.018 0.000 0.431 240 V N -1.471 118.344 119.914 -0.164 0.000 2.324 240 V HA -0.533 nan 4.120 nan 0.000 0.250 240 V C 1.768 177.767 176.094 -0.159 0.000 1.060 240 V CA 4.325 66.499 62.300 -0.210 0.000 1.042 240 V CB -1.303 30.363 31.823 -0.261 0.000 0.650 240 V HN -0.099 8.024 8.190 -0.112 0.000 0.450 241 A N -1.704 121.062 122.820 -0.089 0.000 1.897 241 A HA -0.323 nan 4.320 nan 0.000 0.215 241 A C 1.869 179.452 177.584 -0.003 0.000 1.181 241 A CA 3.296 55.296 52.037 -0.061 0.000 0.620 241 A CB -0.684 18.285 19.000 -0.050 0.000 0.821 241 A HN -0.173 7.937 8.150 -0.066 0.000 0.443 242 H N -0.230 118.803 119.070 -0.063 0.000 2.390 242 H HA -0.352 nan 4.556 nan 0.000 0.298 242 H C 2.492 177.771 175.328 -0.082 0.000 1.106 242 H CA 3.321 59.351 56.048 -0.030 0.000 1.297 242 H CB 0.188 29.964 29.762 0.025 0.000 1.375 242 H HN -0.446 7.909 8.280 0.125 0.000 0.509 243 E N -1.310 118.890 120.200 0.000 0.000 2.028 243 E HA -0.163 nan 4.350 nan 0.000 0.191 243 E C 0.778 177.328 176.600 -0.083 0.000 0.988 243 E CA 2.441 58.805 56.400 -0.061 0.000 0.799 243 E CB 0.695 30.301 29.700 -0.157 0.000 0.755 243 E HN -0.593 7.640 8.360 -0.070 0.084 0.447 244 C N -3.542 115.691 119.300 -0.111 0.000 2.573 244 C HA 0.080 nan 4.460 nan 0.000 0.273 244 C C 1.039 175.964 174.990 -0.109 0.000 1.346 244 C CA -0.156 58.789 59.018 -0.121 0.000 1.702 244 C CB -0.901 26.744 27.740 -0.158 0.000 1.751 244 C HN 0.006 8.161 8.230 -0.126 0.000 0.583 245 G N 0.053 108.795 108.800 -0.096 0.000 2.203 245 G HA2 -0.411 nan 3.960 nan 0.000 0.263 245 G HA3 -0.411 nan 3.960 nan 0.000 0.263 245 G C -0.631 174.220 174.900 -0.083 0.000 1.012 245 G CA 0.672 45.713 45.100 -0.098 0.000 0.749 245 G HN 0.068 8.229 8.290 -0.080 0.081 0.512 246 L N -1.409 119.767 121.223 -0.078 0.000 2.416 246 L HA 0.301 nan 4.340 nan 0.000 0.262 246 L C 0.243 177.087 176.870 -0.044 0.000 1.093 246 L CA -0.966 53.834 54.840 -0.067 0.000 0.801 246 L CB 1.372 43.381 42.059 -0.082 0.000 1.191 246 L HN -0.504 7.553 8.230 -0.079 0.126 0.459 247 E N -0.265 119.918 120.200 -0.027 0.000 2.849 247 E HA 0.193 nan 4.350 nan 0.000 0.257 247 E C -1.217 175.373 176.600 -0.017 0.000 1.306 247 E CA -0.898 55.496 56.400 -0.011 0.000 1.058 247 E CB 1.728 31.432 29.700 0.006 0.000 1.249 247 E HN 0.353 8.588 8.360 -0.026 0.109 0.638 248 V N -5.784 114.122 119.914 -0.014 0.000 2.459 248 V HA 0.657 nan 4.120 nan 0.000 0.295 248 V C -0.759 175.359 176.094 0.039 0.000 1.029 248 V CA -2.235 60.043 62.300 -0.037 0.000 0.874 248 V CB 1.208 32.923 31.823 -0.181 0.000 0.985 248 V HN 0.064 8.261 8.190 0.012 0.000 0.438 249 G N 3.820 112.663 108.800 0.072 0.000 3.380 249 G HA2 0.458 nan 3.960 nan 0.000 0.188 249 G HA3 0.458 nan 3.960 nan 0.000 0.188 249 G C -1.702 173.286 174.900 0.147 0.000 1.892 249 G CA -0.818 44.352 45.100 0.116 0.000 0.912 249 G HN -0.008 8.321 8.290 0.064 0.000 0.609 250 E N -0.378 119.927 120.200 0.175 0.000 2.249 250 E HA 0.760 nan 4.350 nan 0.000 0.263 250 E C -1.857 174.924 176.600 0.303 0.000 0.950 250 E CA -1.812 54.711 56.400 0.205 0.000 0.827 250 E CB 3.663 33.438 29.700 0.125 0.000 1.220 250 E HN -0.598 7.871 8.360 0.182 0.000 0.411 251 F N 2.254 122.318 119.950 0.191 0.000 2.499 251 F HA 0.473 nan 4.527 nan 0.000 0.333 251 F C -2.640 173.307 175.800 0.244 0.000 1.138 251 F CA -1.741 56.388 58.000 0.215 0.000 0.945 251 F CB 2.382 41.541 39.000 0.264 0.000 1.181 251 F HN 0.030 8.564 8.300 0.391 0.000 0.435 252 I N 8.154 128.424 120.570 -0.501 0.000 2.404 252 I HA 0.540 nan 4.170 nan 0.000 0.293 252 I C -2.436 173.263 176.117 -0.696 0.000 0.992 252 I CA -0.971 60.040 61.300 -0.481 0.000 1.149 252 I CB 2.791 40.646 38.000 -0.242 0.000 1.315 252 I HN 0.482 8.531 8.210 -0.267 0.000 0.446 253 H N 8.357 127.003 119.070 -0.705 0.000 2.991 253 H HA 0.470 nan 4.556 nan 0.000 0.304 253 H C -1.279 173.572 175.328 -0.796 0.000 1.040 253 H CA -2.283 53.363 56.048 -0.670 0.000 1.410 253 H CB 2.684 32.134 29.762 -0.520 0.000 1.529 253 H HN 0.792 8.837 8.280 -0.392 0.000 0.509 254 T N 8.445 122.687 114.554 -0.519 0.000 2.929 254 T HA 0.580 nan 4.350 nan 0.000 0.284 254 T C -1.616 172.586 174.700 -0.831 0.000 1.014 254 T CA 0.166 61.914 62.100 -0.586 0.000 1.051 254 T CB 1.959 70.680 68.868 -0.245 0.000 1.028 254 T HN 0.878 8.787 8.240 -0.380 0.102 0.485 255 F N 1.083 120.893 119.950 -0.234 0.000 2.561 255 F HA 0.732 nan 4.527 nan 0.000 0.321 255 F C -0.336 175.183 175.800 -0.467 0.000 1.065 255 F CA -1.712 56.111 58.000 -0.295 0.000 0.934 255 F CB 3.045 41.974 39.000 -0.118 0.000 1.215 255 F HN 0.327 8.529 8.300 -0.163 0.000 0.471 256 G N 0.872 109.568 108.800 -0.174 0.000 2.766 256 G HA2 0.078 nan 3.960 nan 0.000 0.206 256 G HA3 0.078 nan 3.960 nan 0.000 0.206 256 G C -1.786 173.232 174.900 0.197 0.000 2.072 256 G CA -0.639 44.408 45.100 -0.088 0.000 0.798 256 G HN 0.262 8.492 8.290 -0.101 0.000 0.703 257 D N 2.269 122.877 120.400 0.347 0.000 2.441 257 D HA 0.171 nan 4.640 nan 0.000 0.221 257 D C -1.419 175.073 176.300 0.320 0.000 1.156 257 D CA -1.257 52.954 54.000 0.352 0.000 0.896 257 D CB 0.540 41.530 40.800 0.317 0.000 1.028 257 D HN -0.129 8.427 8.370 0.309 0.000 0.509 258 A N 6.424 129.320 122.820 0.127 0.000 2.269 258 A HA 0.642 nan 4.320 nan 0.000 0.302 258 A C -2.133 175.473 177.584 0.035 0.000 1.266 258 A CA -0.639 51.351 52.037 -0.079 0.000 0.894 258 A CB 0.837 19.554 19.000 -0.471 0.000 1.147 258 A HN 0.191 8.402 8.150 0.100 0.000 0.537 259 H N 1.434 120.520 119.070 0.028 0.000 2.865 259 H HA 0.881 nan 4.556 nan 0.000 0.362 259 H C -2.499 172.919 175.328 0.149 0.000 1.114 259 H CA -2.491 53.592 56.048 0.059 0.000 1.208 259 H CB 3.248 33.043 29.762 0.055 0.000 1.727 259 H HN 0.726 8.840 8.280 -0.278 0.000 0.534 260 L N 1.147 122.487 121.223 0.196 0.000 2.344 260 L HA 0.328 nan 4.340 nan 0.000 0.272 260 L C -2.016 174.980 176.870 0.210 0.000 1.035 260 L CA -2.512 52.448 54.840 0.200 0.000 0.807 260 L CB 2.974 45.088 42.059 0.091 0.000 1.237 260 L HN 0.436 8.775 8.230 0.182 0.000 0.442 261 Y N 1.603 121.768 120.300 -0.226 0.000 2.334 261 Y HA 0.077 nan 4.550 nan 0.000 0.328 261 Y C 1.219 176.866 175.900 -0.422 0.000 1.130 261 Y CA -0.548 57.323 58.100 -0.382 0.000 1.163 261 Y CB 0.539 38.605 38.460 -0.657 0.000 1.207 261 Y HN 0.211 8.542 8.280 0.085 0.000 0.471 262 V N 4.000 123.794 119.914 -0.199 0.000 2.407 262 V HA -0.446 nan 4.120 nan 0.000 0.248 262 V C 0.296 176.318 176.094 -0.121 0.000 1.055 262 V CA 3.273 65.457 62.300 -0.195 0.000 1.049 262 V CB -0.255 31.430 31.823 -0.229 0.000 0.662 262 V HN -0.013 8.016 8.190 -0.268 0.000 0.455 263 N N -4.743 113.915 118.700 -0.071 0.000 2.515 263 N HA -0.237 nan 4.740 nan 0.000 0.191 263 N C -0.330 175.202 175.510 0.037 0.000 1.182 263 N CA 0.790 53.841 53.050 0.002 0.000 0.879 263 N CB -1.233 37.306 38.487 0.087 0.000 0.984 263 N HN 0.222 8.556 8.380 -0.046 0.018 0.453 264 H N -5.164 113.907 119.070 0.001 0.000 2.888 264 H HA 0.253 nan 4.556 nan 0.000 0.280 264 H C -1.956 173.214 175.328 -0.263 0.000 1.431 264 H CA -1.238 54.732 56.048 -0.130 0.000 1.573 264 H CB -0.055 29.663 29.762 -0.075 0.000 1.924 264 H HN -0.288 7.679 8.280 -0.203 0.192 0.645 265 L N 0.340 121.476 121.223 -0.146 0.000 3.154 265 L HA 0.073 nan 4.340 nan 0.000 0.280 265 L C 0.069 176.839 176.870 -0.168 0.000 1.134 265 L CA 0.692 55.419 54.840 -0.188 0.000 1.037 265 L CB 1.063 43.003 42.059 -0.199 0.000 1.571 265 L HN -0.541 7.718 8.230 -0.105 -0.091 0.576 266 D N 0.293 120.615 120.400 -0.129 0.000 2.117 266 D HA -0.249 nan 4.640 nan 0.000 0.198 266 D C 1.884 178.111 176.300 -0.122 0.000 0.982 266 D CA 3.665 57.605 54.000 -0.100 0.000 0.828 266 D CB -0.560 40.202 40.800 -0.063 0.000 0.967 266 D HN 0.293 8.597 8.370 -0.110 0.000 0.464 267 Q N -1.308 118.386 119.800 -0.176 0.000 2.083 267 Q HA -0.237 nan 4.340 nan 0.000 0.198 267 Q C 1.989 177.790 176.000 -0.331 0.000 0.969 267 Q CA 3.620 59.282 55.803 -0.235 0.000 0.838 267 Q CB -0.776 27.772 28.738 -0.316 0.000 0.900 267 Q HN 0.159 8.301 8.270 -0.173 0.024 0.436 268 I N -1.252 119.046 120.570 -0.454 0.000 2.252 268 I HA -0.369 nan 4.170 nan 0.000 0.245 268 I C 1.002 177.010 176.117 -0.183 0.000 1.102 268 I CA 1.924 63.024 61.300 -0.333 0.000 1.385 268 I CB -0.177 37.643 38.000 -0.300 0.000 1.064 268 I HN -0.135 7.793 8.210 -0.469 0.000 0.414 269 K N -1.671 118.633 120.400 -0.159 0.000 2.103 269 K HA -0.435 nan 4.320 nan 0.000 0.207 269 K C 2.365 178.911 176.600 -0.089 0.000 1.048 269 K CA 3.605 59.823 56.287 -0.114 0.000 0.930 269 K CB -0.248 32.191 32.500 -0.102 0.000 0.716 269 K HN -0.801 7.342 8.250 -0.177 0.000 0.444 270 E N -1.794 118.358 120.200 -0.080 0.000 2.204 270 E HA -0.266 nan 4.350 nan 0.000 0.195 270 E C 2.545 179.118 176.600 -0.044 0.000 0.990 270 E CA 2.593 58.965 56.400 -0.046 0.000 0.821 270 E CB -0.534 29.150 29.700 -0.027 0.000 0.750 270 E HN -0.355 7.946 8.360 -0.098 0.000 0.477 271 Q N -0.759 119.009 119.800 -0.052 0.000 2.230 271 Q HA -0.150 nan 4.340 nan 0.000 0.202 271 Q C 1.861 177.796 176.000 -0.107 0.000 0.963 271 Q CA 2.385 58.160 55.803 -0.046 0.000 0.866 271 Q CB 0.099 28.847 28.738 0.016 0.000 0.931 271 Q HN -0.059 8.034 8.270 -0.071 0.134 0.452 272 L N -1.134 120.026 121.223 -0.106 0.000 2.591 272 L HA -0.045 nan 4.340 nan 0.000 0.228 272 L C 0.739 177.553 176.870 -0.094 0.000 1.133 272 L CA 0.831 55.605 54.840 -0.110 0.000 0.880 272 L CB -0.244 41.752 42.059 -0.105 0.000 1.033 272 L HN -0.606 7.424 8.230 -0.098 0.141 0.450 273 S N -1.257 114.392 115.700 -0.085 0.000 2.603 273 S HA -0.038 nan 4.470 nan 0.000 0.220 273 S C -0.845 173.702 174.600 -0.088 0.000 0.967 273 S CA 1.427 59.592 58.200 -0.059 0.000 0.920 273 S CB 0.400 63.584 63.200 -0.026 0.000 0.773 273 S HN -0.462 7.616 8.310 -0.081 0.183 0.529 274 R N -0.732 119.649 120.500 -0.198 0.000 2.637 274 R HA 0.219 nan 4.340 nan 0.000 0.291 274 R C -0.775 175.342 176.300 -0.305 0.000 0.963 274 R CA -0.995 54.865 56.100 -0.400 0.000 0.901 274 R CB 2.304 32.068 30.300 -0.894 0.000 1.160 274 R HN -0.770 7.202 8.270 -0.192 0.182 0.457 275 T N 0.494 114.922 114.554 -0.210 0.000 2.845 275 T HA 0.420 nan 4.350 nan 0.000 0.288 275 T C -1.374 173.277 174.700 -0.082 0.000 0.980 275 T CA -3.385 58.666 62.100 -0.082 0.000 1.071 275 T CB -0.625 68.254 68.868 0.018 0.000 0.941 275 T HN 0.434 8.586 8.240 -0.147 0.000 0.487 276 P HA -0.197 nan 4.420 nan 0.000 0.264 276 P C -0.634 176.731 177.300 0.109 0.000 1.179 276 P CA 0.123 63.249 63.100 0.044 0.000 0.763 276 P CB 0.441 32.178 31.700 0.061 0.000 0.806 277 R N 1.341 121.934 120.500 0.154 0.000 2.705 277 R HA 0.407 nan 4.340 nan 0.000 0.246 277 R C -1.589 174.776 176.300 0.109 0.000 1.142 277 R CA -2.464 53.719 56.100 0.138 0.000 1.114 277 R CB -0.247 30.141 30.300 0.145 0.000 1.256 277 R HN -0.313 8.059 8.270 0.169 0.000 0.536 278 P HA -0.074 nan 4.420 nan 0.000 0.263 278 P C -1.500 175.864 177.300 0.106 0.000 1.195 278 P CA 0.218 63.370 63.100 0.087 0.000 0.762 278 P CB 0.268 32.009 31.700 0.068 0.000 0.799 279 A N 4.280 127.167 122.820 0.111 0.000 2.483 279 A HA 0.020 nan 4.320 nan 0.000 0.238 279 A C -1.337 176.320 177.584 0.122 0.000 1.070 279 A CA -1.513 50.597 52.037 0.122 0.000 0.770 279 A CB -0.558 18.508 19.000 0.110 0.000 1.008 279 A HN 0.085 8.296 8.150 0.101 0.000 0.497 280 P HA 0.332 nan 4.420 nan 0.000 0.281 280 P C -1.733 175.608 177.300 0.068 0.000 1.264 280 P CA -0.922 62.237 63.100 0.099 0.000 0.824 280 P CB 1.654 33.398 31.700 0.073 0.000 1.092 281 T N -4.127 110.428 114.554 0.001 0.000 2.841 281 T HA 0.515 nan 4.350 nan 0.000 0.285 281 T C -0.271 174.335 174.700 -0.156 0.000 0.991 281 T CA -1.407 60.675 62.100 -0.030 0.000 0.966 281 T CB 1.425 70.297 68.868 0.006 0.000 0.962 281 T HN 0.334 8.565 8.240 -0.016 0.000 0.438 282 L N -0.343 120.705 121.223 -0.291 0.000 2.421 282 L HA 0.811 nan 4.340 nan 0.000 0.263 282 L C -0.947 175.805 176.870 -0.197 0.000 1.122 282 L CA -0.995 53.614 54.840 -0.385 0.000 0.804 282 L CB 1.264 42.899 42.059 -0.706 0.000 1.150 282 L HN 0.206 8.271 8.230 -0.274 0.000 0.457 283 Q N 0.278 120.000 119.800 -0.129 0.000 2.353 283 Q HA 0.290 nan 4.340 nan 0.000 0.268 283 Q C -2.090 173.938 176.000 0.046 0.000 1.045 283 Q CA -1.239 54.550 55.803 -0.022 0.000 0.811 283 Q CB 3.706 32.430 28.738 -0.025 0.000 1.305 283 Q HN 0.408 8.494 8.270 -0.155 0.092 0.447 284 L N 3.110 124.425 121.223 0.153 0.000 2.439 284 L HA 0.194 nan 4.340 nan 0.000 0.270 284 L C -0.910 176.148 176.870 0.314 0.000 0.972 284 L CA -0.740 54.268 54.840 0.280 0.000 0.836 284 L CB 2.679 44.991 42.059 0.422 0.000 1.255 284 L HN 0.216 8.543 8.230 0.161 0.000 0.404 285 N N 6.150 124.912 118.700 0.102 0.000 2.223 285 N HA -0.123 nan 4.740 nan 0.000 0.271 285 N C -0.313 175.289 175.510 0.153 0.000 1.315 285 N CA 0.622 53.674 53.050 0.004 0.000 0.835 285 N CB 1.149 39.486 38.487 -0.249 0.000 1.066 285 N HN -0.235 8.143 8.380 -0.004 0.000 0.486 286 P HA -0.076 nan 4.420 nan 0.000 0.221 286 P C -0.753 176.551 177.300 0.006 0.000 1.150 286 P CA 1.861 65.052 63.100 0.150 0.000 0.800 286 P CB 0.238 31.980 31.700 0.071 0.000 0.787 287 D N -4.008 116.340 120.400 -0.087 0.000 2.363 287 D HA -0.001 nan 4.640 nan 0.000 0.226 287 D C -1.099 175.054 176.300 -0.245 0.000 1.020 287 D CA 1.306 55.190 54.000 -0.193 0.000 0.892 287 D CB -0.007 40.717 40.800 -0.127 0.000 0.900 287 D HN -0.089 8.315 8.370 -0.063 -0.072 0.531 288 K N -1.750 118.548 120.400 -0.171 0.000 2.578 288 K HA 0.222 nan 4.320 nan 0.000 0.250 288 K C -1.425 175.357 176.600 0.302 0.000 0.955 288 K CA -0.473 55.777 56.287 -0.061 0.000 0.825 288 K CB 1.737 34.060 32.500 -0.295 0.000 1.151 288 K HN -0.917 7.229 8.250 -0.068 0.062 0.432 289 H N 1.797 121.008 119.070 0.236 0.000 2.348 289 H HA 0.052 nan 4.556 nan 0.000 0.313 289 H C -1.066 174.358 175.328 0.160 0.000 1.051 289 H CA 0.492 56.677 56.048 0.228 0.000 1.420 289 H CB 1.110 30.976 29.762 0.174 0.000 1.484 289 H HN 0.150 8.550 8.280 0.201 0.000 0.609 290 D N -0.239 120.328 120.400 0.279 0.000 2.402 290 D HA -0.109 nan 4.640 nan 0.000 0.268 290 D C 1.572 177.944 176.300 0.120 0.000 1.294 290 D CA 0.236 54.355 54.000 0.197 0.000 0.945 290 D CB -0.312 40.633 40.800 0.242 0.000 1.112 290 D HN -0.463 8.078 8.370 0.285 0.000 0.517 291 I N 2.218 122.648 120.570 -0.232 0.000 2.657 291 I HA -0.355 nan 4.170 nan 0.000 0.261 291 I C 0.881 176.804 176.117 -0.324 0.000 1.212 291 I CA 2.633 63.586 61.300 -0.579 0.000 1.453 291 I CB -0.318 37.205 38.000 -0.796 0.000 1.092 291 I HN -0.245 8.026 8.210 -0.269 -0.222 0.452 292 F N 0.369 120.338 119.950 0.032 0.000 2.365 292 F HA -0.322 nan 4.527 nan 0.000 0.300 292 F C 1.346 177.273 175.800 0.210 0.000 1.090 292 F CA 1.885 59.952 58.000 0.112 0.000 1.408 292 F CB -1.125 37.926 39.000 0.086 0.000 1.060 292 F HN -0.288 7.887 8.300 -0.099 0.066 0.534 293 D N -1.093 119.551 120.400 0.406 0.000 2.213 293 D HA -0.152 nan 4.640 nan 0.000 0.205 293 D C 0.685 177.222 176.300 0.396 0.000 0.961 293 D CA 0.830 55.041 54.000 0.352 0.000 0.853 293 D CB 0.803 41.760 40.800 0.261 0.000 0.967 293 D HN -0.227 8.230 8.370 0.380 0.141 0.496 294 F N 0.726 120.719 119.950 0.073 0.000 2.537 294 F HA -0.271 nan 4.527 nan 0.000 0.402 294 F C 0.503 176.348 175.800 0.075 0.000 1.005 294 F CA 0.448 58.466 58.000 0.030 0.000 1.203 294 F CB -0.252 38.723 39.000 -0.041 0.000 0.955 294 F HN -0.742 8.043 8.300 0.808 0.000 0.547 295 D N 3.550 124.030 120.400 0.133 0.000 2.487 295 D HA 0.212 nan 4.640 nan 0.000 0.262 295 D C 1.225 177.538 176.300 0.022 0.000 1.130 295 D CA -1.744 52.312 54.000 0.093 0.000 1.038 295 D CB 1.873 42.703 40.800 0.051 0.000 1.142 295 D HN -0.020 8.708 8.370 -0.003 -0.360 0.575 296 M N 0.589 120.168 119.600 -0.034 0.000 2.144 296 M HA -0.311 nan 4.480 nan 0.000 0.260 296 M C 1.810 178.079 176.300 -0.051 0.000 1.067 296 M CA 2.859 58.114 55.300 -0.076 0.000 1.095 296 M CB -0.852 31.677 32.600 -0.118 0.000 1.365 296 M HN 0.123 8.391 8.290 -0.037 0.000 0.406 297 K N -1.370 118.997 120.400 -0.057 0.000 2.611 297 K HA -0.112 nan 4.320 nan 0.000 0.193 297 K C 0.965 177.488 176.600 -0.128 0.000 1.026 297 K CA 1.131 57.376 56.287 -0.070 0.000 1.063 297 K CB -1.629 30.833 32.500 -0.064 0.000 0.839 297 K HN 0.201 8.401 8.250 -0.048 0.021 0.505 298 D N -1.693 118.608 120.400 -0.164 0.000 2.449 298 D HA 0.182 nan 4.640 nan 0.000 0.210 298 D C -1.177 175.080 176.300 -0.072 0.000 1.094 298 D CA 1.061 54.854 54.000 -0.345 0.000 0.846 298 D CB 2.792 43.067 40.800 -0.876 0.000 1.003 298 D HN -0.040 8.089 8.370 -0.095 0.184 0.504 299 I N 0.150 120.749 120.570 0.048 0.000 2.410 299 I HA 0.155 nan 4.170 nan 0.000 0.286 299 I C -2.687 173.485 176.117 0.090 0.000 1.009 299 I CA -0.571 60.787 61.300 0.097 0.000 1.111 299 I CB 1.730 39.789 38.000 0.097 0.000 1.262 299 I HN -0.804 7.414 8.210 0.014 0.000 0.443 300 K N 5.985 126.412 120.400 0.045 0.000 2.274 300 K HA 0.366 nan 4.320 nan 0.000 0.262 300 K C -1.960 174.582 176.600 -0.096 0.000 0.961 300 K CA -1.722 54.572 56.287 0.012 0.000 0.833 300 K CB 2.862 35.353 32.500 -0.014 0.000 1.102 300 K HN 0.039 8.198 8.250 0.025 0.106 0.436 301 L N 4.871 125.986 121.223 -0.180 0.000 2.265 301 L HA 0.343 nan 4.340 nan 0.000 0.288 301 L C -1.038 175.693 176.870 -0.231 0.000 1.058 301 L CA -1.062 53.498 54.840 -0.467 0.000 0.809 301 L CB 0.360 41.854 42.059 -0.942 0.000 1.179 301 L HN 0.436 8.630 8.230 -0.060 0.000 0.429 302 L N 2.177 123.299 121.223 -0.168 0.000 2.329 302 L HA 0.438 nan 4.340 nan 0.000 0.279 302 L C -1.011 175.846 176.870 -0.023 0.000 1.014 302 L CA -0.924 53.873 54.840 -0.073 0.000 0.814 302 L CB 1.571 43.601 42.059 -0.047 0.000 1.257 302 L HN 0.852 8.861 8.230 -0.186 0.109 0.424 303 N N -2.168 116.544 118.700 0.020 0.000 2.765 303 N HA -0.451 nan 4.740 nan 0.000 0.254 303 N C -1.644 173.929 175.510 0.106 0.000 1.094 303 N CA 0.439 53.516 53.050 0.046 0.000 0.680 303 N CB -1.019 37.486 38.487 0.030 0.000 0.902 303 N HN 0.533 8.922 8.380 0.015 0.000 0.557 304 Y N 0.546 120.819 120.300 -0.046 0.000 2.504 304 Y HA 0.076 nan 4.550 nan 0.000 0.339 304 Y C -1.573 174.317 175.900 -0.016 0.000 0.974 304 Y CA -1.919 56.160 58.100 -0.035 0.000 1.232 304 Y CB 0.113 38.534 38.460 -0.065 0.000 1.108 304 Y HN -0.467 7.900 8.280 0.145 0.000 0.509 305 D N 9.195 129.494 120.400 -0.169 0.000 2.454 305 D HA 0.224 nan 4.640 nan 0.000 0.225 305 D C -2.354 173.748 176.300 -0.331 0.000 1.081 305 D CA -3.819 50.040 54.000 -0.235 0.000 0.864 305 D CB 1.216 41.944 40.800 -0.119 0.000 1.040 305 D HN 0.079 8.421 8.370 -0.047 0.000 0.517 306 P HA 0.171 nan 4.420 nan 0.000 0.285 306 P C -1.535 175.674 177.300 -0.152 0.000 1.269 306 P CA -1.126 61.765 63.100 -0.348 0.000 0.844 306 P CB 1.419 32.762 31.700 -0.595 0.000 1.094 307 Y N 0.826 121.060 120.300 -0.110 0.000 2.359 307 Y HA 0.011 nan 4.550 nan 0.000 0.330 307 Y C -1.248 174.631 175.900 -0.035 0.000 1.143 307 Y CA -0.286 57.786 58.100 -0.048 0.000 1.318 307 Y CB -1.030 37.425 38.460 -0.008 0.000 1.234 307 Y HN 0.463 8.936 8.280 0.322 0.000 0.522 308 P HA -0.312 nan 4.420 nan 0.000 0.267 308 P C -1.766 175.597 177.300 0.104 0.000 1.145 308 P CA 1.057 64.204 63.100 0.078 0.000 0.753 308 P CB 0.548 32.291 31.700 0.072 0.000 0.748 309 A N 3.873 126.742 122.820 0.081 0.000 2.401 309 A HA 0.003 nan 4.320 nan 0.000 0.259 309 A C -0.272 177.376 177.584 0.107 0.000 1.103 309 A CA -0.009 52.084 52.037 0.092 0.000 0.789 309 A CB 0.971 20.013 19.000 0.070 0.000 1.035 309 A HN 0.041 8.227 8.150 0.060 0.000 0.491 310 I N 1.971 122.628 120.570 0.145 0.000 2.354 310 I HA 0.001 nan 4.170 nan 0.000 0.286 310 I C -0.759 175.502 176.117 0.240 0.000 1.007 310 I CA -0.732 60.686 61.300 0.197 0.000 1.167 310 I CB 1.032 39.186 38.000 0.257 0.000 1.320 310 I HN -0.108 8.189 8.210 0.146 0.000 0.458 311 K N 8.803 129.306 120.400 0.172 0.000 2.276 311 K HA 0.053 nan 4.320 nan 0.000 0.283 311 K C -1.528 175.182 176.600 0.183 0.000 1.044 311 K CA 0.066 56.441 56.287 0.146 0.000 0.944 311 K CB 0.544 33.105 32.500 0.103 0.000 1.012 311 K HN 0.306 8.641 8.250 0.142 0.000 0.472 312 A N 5.996 128.913 122.820 0.162 0.000 2.486 312 A HA 0.449 nan 4.320 nan 0.000 0.300 312 A C -2.823 174.817 177.584 0.094 0.000 1.048 312 A CA -2.234 49.892 52.037 0.147 0.000 0.696 312 A CB 1.476 20.569 19.000 0.155 0.000 1.278 312 A HN 0.051 8.263 8.150 0.103 0.000 0.405 313 P HA 0.062 nan 4.420 nan 0.000 0.291 313 P C -1.280 176.090 177.300 0.117 0.000 1.340 313 P CA -0.715 62.467 63.100 0.137 0.000 0.799 313 P CB 0.064 31.853 31.700 0.149 0.000 0.917 314 V N 5.455 125.410 119.914 0.069 0.000 2.420 314 V HA -0.270 nan 4.120 nan 0.000 0.274 314 V C -0.599 175.550 176.094 0.091 0.000 1.003 314 V CA 1.099 63.425 62.300 0.043 0.000 1.092 314 V CB -1.005 30.838 31.823 0.034 0.000 1.002 314 V HN 0.368 8.597 8.190 0.066 0.000 0.473 315 A N 6.033 128.929 122.820 0.126 0.000 2.308 315 A HA 0.204 nan 4.320 nan 0.000 0.217 315 A C -0.773 176.907 177.584 0.161 0.000 1.216 315 A CA 0.269 52.419 52.037 0.189 0.000 0.864 315 A CB 0.751 19.922 19.000 0.284 0.000 0.902 315 A HN 0.009 8.217 8.150 0.097 0.000 0.499 316 V N 0.000 119.994 119.914 0.134 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.388 62.300 0.146 0.000 1.235 316 V CB 0.000 31.890 31.823 0.111 0.000 1.184 316 V HN 0.000 8.130 8.190 0.097 0.119 0.556