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 1nzc_1_B DATA FIRST_RESID 2 DATA SEQUENCE TENFFGKTLA ARPVEAIPGM LEFDIPVHGD NRGWFKENFQ KEKMLPLGFP DATA SEQUENCE ESFFAEGKLQ NNVSFSRKNV LRGLHAEPWD KYISVADGGK VLGTWVDLRE DATA SEQUENCE GETFGNTYQT VIDASKSIFV PRGVANGFQV LSDFVAYSYL VNDYWALELK DATA SEQUENCE PKYAFVNYAD PSLDIKWENL EEAEVSEADE NHPFLKDVKP LRKEDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.046 0.000 1.109 2 T CA 0.000 62.124 62.100 0.040 0.000 1.349 2 T CB 0.000 68.888 68.868 0.034 0.000 0.612 3 E N 1.475 121.713 120.200 0.063 0.000 2.222 3 E HA 0.482 4.921 4.350 0.149 0.000 0.267 3 E C -0.012 176.636 176.600 0.080 0.000 0.963 3 E CA -0.969 55.475 56.400 0.074 0.000 0.837 3 E CB 0.982 30.741 29.700 0.098 0.000 1.183 3 E HN 0.425 nan 8.360 nan 0.000 0.403 4 N N 1.107 119.851 118.700 0.074 0.000 2.365 4 N HA 0.096 4.926 4.740 0.149 0.000 0.257 4 N C -0.318 175.209 175.510 0.029 0.000 1.287 4 N CA 0.049 53.126 53.050 0.044 0.000 0.882 4 N CB 0.482 38.986 38.487 0.028 0.000 1.250 4 N HN 0.393 nan 8.380 nan 0.000 0.507 5 F N 0.390 120.254 119.950 -0.143 0.000 2.390 5 F HA 0.403 5.017 4.527 0.145 0.000 0.281 5 F C 0.225 175.792 175.800 -0.388 0.000 1.016 5 F CA 0.097 57.893 58.000 -0.339 0.000 1.286 5 F CB 0.148 38.826 39.000 -0.535 0.000 1.134 5 F HN -0.244 nan 8.300 nan 0.000 0.597 6 F N 0.771 120.742 119.950 0.036 0.000 2.375 6 F HA 0.430 5.042 4.527 0.142 0.000 0.333 6 F C 1.371 177.106 175.800 -0.108 0.000 1.104 6 F CA 0.219 58.171 58.000 -0.081 0.000 1.149 6 F CB 0.896 39.946 39.000 0.083 0.000 1.190 6 F HN 0.287 nan 8.300 nan 0.000 0.533 7 G N 1.684 110.512 108.800 0.046 0.000 2.179 7 G HA2 -0.299 3.750 3.960 0.149 0.000 0.257 7 G HA3 -0.299 3.750 3.960 0.149 0.000 0.257 7 G C 0.097 174.987 174.900 -0.017 0.000 1.010 7 G CA -0.334 44.773 45.100 0.011 0.000 0.736 7 G HN 0.557 nan 8.290 nan 0.000 0.513 8 K N 0.272 120.627 120.400 -0.074 0.000 2.319 8 K HA 0.361 4.770 4.320 0.149 0.000 0.265 8 K C 0.620 177.198 176.600 -0.036 0.000 1.000 8 K CA 0.183 56.438 56.287 -0.055 0.000 0.943 8 K CB 0.421 32.870 32.500 -0.086 0.000 0.950 8 K HN 0.123 nan 8.250 nan 0.000 0.485 9 T N 2.413 116.962 114.554 -0.009 0.000 2.869 9 T HA 0.091 4.530 4.350 0.149 0.000 0.295 9 T C -0.100 174.608 174.700 0.014 0.000 0.987 9 T CA -0.604 61.502 62.100 0.009 0.000 1.109 9 T CB 0.417 69.293 68.868 0.014 0.000 0.932 9 T HN 0.272 nan 8.240 nan 0.000 0.518 10 L N 4.039 125.279 121.223 0.027 0.000 2.584 10 L HA 0.418 4.847 4.340 0.149 0.000 0.272 10 L C 0.030 176.944 176.870 0.074 0.000 1.195 10 L CA 0.597 55.471 54.840 0.057 0.000 0.920 10 L CB -0.938 41.151 42.059 0.049 0.000 1.173 10 L HN 0.808 nan 8.230 nan 0.000 0.489 11 A N 4.333 127.216 122.820 0.105 0.000 2.594 11 A HA 0.943 5.352 4.320 0.149 0.000 0.295 11 A C -1.322 176.267 177.584 0.008 0.000 1.071 11 A CA -0.162 51.905 52.037 0.050 0.000 0.685 11 A CB 1.322 20.324 19.000 0.005 0.000 1.285 11 A HN 1.165 nan 8.150 nan 0.000 0.405 12 A N 0.910 123.643 122.820 -0.145 0.000 2.401 12 A HA 0.923 5.332 4.320 0.149 0.000 0.310 12 A C -0.350 177.050 177.584 -0.306 0.000 1.075 12 A CA -0.645 51.115 52.037 -0.462 0.000 0.746 12 A CB 1.320 19.879 19.000 -0.734 0.000 1.277 12 A HN 0.832 nan 8.150 nan 0.000 0.425 13 R N 1.185 121.481 120.500 -0.340 0.000 2.725 13 R HA 0.594 5.024 4.340 0.149 0.000 0.277 13 R C -2.864 173.281 176.300 -0.259 0.000 0.987 13 R CA -1.781 54.179 56.100 -0.233 0.000 0.901 13 R CB 2.514 32.710 30.300 -0.172 0.000 1.207 13 R HN 0.570 nan 8.270 nan 0.000 0.463 14 P HA 0.123 nan 4.420 nan 0.000 0.276 14 P C -0.688 176.445 177.300 -0.278 0.000 1.252 14 P CA -0.378 62.592 63.100 -0.217 0.000 0.802 14 P CB 0.841 32.445 31.700 -0.161 0.000 1.035 15 V N 2.765 122.484 119.914 -0.326 0.000 2.311 15 V HA 0.076 4.285 4.120 0.149 0.000 0.275 15 V C 1.736 177.660 176.094 -0.284 0.000 1.022 15 V CA -0.153 61.873 62.300 -0.456 0.000 0.830 15 V CB 0.626 32.039 31.823 -0.682 0.000 1.012 15 V HN 0.602 nan 8.190 nan 0.000 0.452 16 E N 3.891 123.959 120.200 -0.220 0.000 2.086 16 E HA -0.255 4.184 4.350 0.149 0.000 0.200 16 E C 2.150 178.688 176.600 -0.104 0.000 1.012 16 E CA 1.880 58.202 56.400 -0.130 0.000 0.812 16 E CB 0.142 29.785 29.700 -0.094 0.000 0.743 16 E HN 0.831 nan 8.360 nan 0.000 0.453 17 A N 0.327 123.084 122.820 -0.106 0.000 2.066 17 A HA -0.028 4.381 4.320 0.149 0.000 0.218 17 A C 1.390 178.943 177.584 -0.052 0.000 1.157 17 A CA 0.563 52.567 52.037 -0.054 0.000 0.670 17 A CB 0.053 19.044 19.000 -0.015 0.000 0.804 17 A HN 0.170 nan 8.150 nan 0.000 0.453 18 I N 0.578 121.094 120.570 -0.090 0.000 2.563 18 I HA 0.234 4.493 4.170 0.149 0.000 0.276 18 I C -2.867 173.197 176.117 -0.089 0.000 1.074 18 I CA -2.116 59.140 61.300 -0.074 0.000 1.124 18 I CB 1.756 39.715 38.000 -0.068 0.000 1.225 18 I HN -0.076 nan 8.210 nan 0.000 0.482 19 P HA 0.069 nan 4.420 nan 0.000 0.264 19 P C 1.060 178.340 177.300 -0.033 0.000 1.183 19 P CA 0.932 64.003 63.100 -0.049 0.000 0.763 19 P CB 0.731 32.415 31.700 -0.027 0.000 0.807 20 G N 1.867 110.651 108.800 -0.027 0.000 2.268 20 G HA2 -0.309 3.740 3.960 0.149 0.000 0.240 20 G HA3 -0.309 3.740 3.960 0.149 0.000 0.240 20 G C 0.240 175.187 174.900 0.078 0.000 1.010 20 G CA 0.203 45.318 45.100 0.026 0.000 0.618 20 G HN 0.622 nan 8.290 nan 0.000 0.516 21 M N 1.106 120.693 119.600 -0.021 0.000 2.243 21 M HA 0.679 5.248 4.480 0.149 0.000 0.341 21 M C -0.296 175.955 176.300 -0.083 0.000 1.130 21 M CA 0.151 55.416 55.300 -0.060 0.000 1.162 21 M CB 0.470 32.925 32.600 -0.241 0.000 1.497 21 M HN 0.194 nan 8.290 nan 0.000 0.456 22 L N 3.354 124.558 121.223 -0.032 0.000 2.431 22 L HA 0.505 4.934 4.340 0.149 0.000 0.266 22 L C -0.978 175.791 176.870 -0.168 0.000 0.978 22 L CA -0.623 54.114 54.840 -0.172 0.000 0.822 22 L CB 2.232 44.163 42.059 -0.212 0.000 1.310 22 L HN 0.688 nan 8.230 nan 0.000 0.409 23 E N 2.078 122.104 120.200 -0.290 0.000 2.158 23 E HA 0.540 4.979 4.350 0.149 0.000 0.271 23 E C -1.690 174.759 176.600 -0.253 0.000 0.911 23 E CA -0.552 55.762 56.400 -0.144 0.000 0.767 23 E CB 1.215 30.854 29.700 -0.102 0.000 1.120 23 E HN 0.300 nan 8.360 nan 0.000 0.405 24 F N 2.181 122.161 119.950 0.050 0.000 2.480 24 F HA 0.311 4.931 4.527 0.154 0.000 0.329 24 F C 0.167 175.974 175.800 0.012 0.000 1.091 24 F CA -0.865 57.170 58.000 0.058 0.000 0.972 24 F CB 1.440 40.524 39.000 0.140 0.000 1.150 24 F HN 0.309 nan 8.300 nan 0.000 0.467 25 D N 3.494 123.992 120.400 0.162 0.000 2.249 25 D HA 0.321 5.051 4.640 0.149 0.000 0.246 25 D C -0.277 176.055 176.300 0.054 0.000 1.114 25 D CA 0.013 54.047 54.000 0.058 0.000 0.854 25 D CB 1.476 42.282 40.800 0.009 0.000 1.132 25 D HN 0.116 nan 8.370 nan 0.000 0.461 26 I N 3.685 124.230 120.570 -0.041 0.000 2.377 26 I HA 0.240 4.499 4.170 0.149 0.000 0.293 26 I C -2.257 173.743 176.117 -0.195 0.000 0.987 26 I CA -2.745 58.504 61.300 -0.084 0.000 1.185 26 I CB 1.257 39.192 38.000 -0.109 0.000 1.341 26 I HN -0.085 nan 8.210 nan 0.000 0.455 27 P HA 0.118 nan 4.420 nan 0.000 0.266 27 P C -0.576 176.463 177.300 -0.435 0.000 1.215 27 P CA 0.047 62.978 63.100 -0.282 0.000 0.763 27 P CB 0.497 32.108 31.700 -0.148 0.000 0.806 28 V N 5.248 124.839 119.914 -0.538 0.000 2.409 28 V HA 0.237 4.446 4.120 0.149 0.000 0.291 28 V C -0.153 175.811 176.094 -0.216 0.000 1.020 28 V CA -0.556 61.466 62.300 -0.463 0.000 0.848 28 V CB 0.859 32.141 31.823 -0.901 0.000 0.990 28 V HN 0.523 nan 8.190 nan 0.000 0.430 29 H N 2.642 121.888 119.070 0.294 0.000 2.597 29 H HA 0.608 5.250 4.556 0.143 0.000 0.303 29 H C 0.613 176.168 175.328 0.379 0.000 1.057 29 H CA 0.084 56.308 56.048 0.294 0.000 1.261 29 H CB 1.406 31.307 29.762 0.231 0.000 1.397 29 H HN 0.832 nan 8.280 nan 0.000 0.461 30 G N 2.368 111.346 108.800 0.298 0.000 2.389 30 G HA2 0.451 4.500 3.960 0.149 0.000 0.317 30 G HA3 0.451 4.500 3.960 0.149 0.000 0.317 30 G C -0.685 174.260 174.900 0.074 0.000 1.137 30 G CA -0.406 44.801 45.100 0.178 0.000 0.870 30 G HN 0.740 nan 8.290 nan 0.000 0.496 31 D N -1.425 119.048 120.400 0.122 0.000 2.921 31 D HA 0.093 4.822 4.640 0.149 0.000 0.329 31 D C 1.124 177.462 176.300 0.064 0.000 1.293 31 D CA -0.578 53.460 54.000 0.063 0.000 0.964 31 D CB -0.034 40.807 40.800 0.068 0.000 1.435 31 D HN 0.334 nan 8.370 nan 0.000 0.548 32 N N 0.199 118.924 118.700 0.042 0.000 2.364 32 N HA -0.176 4.654 4.740 0.149 0.000 0.183 32 N C 1.058 176.593 175.510 0.042 0.000 1.022 32 N CA 0.867 53.938 53.050 0.036 0.000 0.883 32 N CB -0.183 38.317 38.487 0.021 0.000 0.965 32 N HN 0.373 nan 8.380 nan 0.000 0.438 33 R N -0.280 120.251 120.500 0.052 0.000 2.246 33 R HA 0.233 4.663 4.340 0.149 0.000 0.199 33 R C 1.161 177.480 176.300 0.032 0.000 0.984 33 R CA 0.515 56.638 56.100 0.039 0.000 1.015 33 R CB 0.359 30.683 30.300 0.040 0.000 0.930 33 R HN 0.429 nan 8.270 nan 0.000 0.475 34 G N 0.483 109.331 108.800 0.080 0.000 2.055 34 G HA2 -0.117 3.932 3.960 0.149 0.000 0.160 34 G HA3 -0.117 3.932 3.960 0.149 0.000 0.160 34 G C -1.542 173.525 174.900 0.277 0.000 1.087 34 G CA -0.299 44.843 45.100 0.071 0.000 1.269 34 G HN 0.245 nan 8.290 nan 0.000 0.461 35 W N -1.523 119.930 121.300 0.256 0.000 2.988 35 W HA 0.775 5.525 4.660 0.150 0.000 0.355 35 W C -2.221 174.493 176.519 0.326 0.000 1.233 35 W CA -1.448 56.096 57.345 0.331 0.000 1.176 35 W CB 1.084 30.822 29.460 0.464 0.000 1.477 35 W HN 0.850 nan 8.180 nan 0.000 0.582 36 F N 2.748 123.124 119.950 0.710 0.000 2.581 36 F HA 0.550 5.086 4.527 0.014 0.000 0.311 36 F C -1.098 174.986 175.800 0.473 0.000 1.113 36 F CA -0.750 57.558 58.000 0.512 0.000 0.935 36 F CB 1.867 41.052 39.000 0.308 0.000 1.232 36 F HN 0.367 nan 8.300 nan 0.000 0.445 37 K N 3.475 123.850 120.400 -0.042 0.000 2.469 37 K HA 0.443 4.853 4.320 0.149 0.000 0.254 37 K C -1.593 174.893 176.600 -0.191 0.000 0.939 37 K CA -0.977 55.319 56.287 0.014 0.000 0.812 37 K CB 2.163 34.621 32.500 -0.069 0.000 1.301 37 K HN 0.578 nan 8.250 nan 0.000 0.433 38 E N 2.057 122.308 120.200 0.084 0.000 1.858 38 E HA -0.033 4.406 4.350 0.149 0.000 0.267 38 E C -0.017 176.580 176.600 -0.004 0.000 1.215 38 E CA -0.145 56.282 56.400 0.045 0.000 0.952 38 E CB 0.453 30.206 29.700 0.090 0.000 1.058 38 E HN 0.606 nan 8.360 nan 0.000 0.407 39 N N 2.707 121.410 118.700 0.005 0.000 2.120 39 N HA -0.134 4.695 4.740 0.149 0.000 0.188 39 N C -0.404 175.221 175.510 0.192 0.000 1.024 39 N CA 1.053 54.151 53.050 0.080 0.000 0.852 39 N CB 0.210 38.757 38.487 0.100 0.000 1.003 39 N HN 0.370 nan 8.380 nan 0.000 0.424 40 F N 0.073 119.993 119.950 -0.050 0.000 2.561 40 F HA 0.494 5.105 4.527 0.140 0.000 0.313 40 F C -1.445 174.228 175.800 -0.211 0.000 1.126 40 F CA -0.807 57.057 58.000 -0.226 0.000 0.918 40 F CB 1.640 40.452 39.000 -0.314 0.000 1.199 40 F HN -0.148 nan 8.300 nan 0.000 0.444 41 Q N 6.578 125.671 119.800 -1.178 0.000 2.444 41 Q HA 0.153 4.582 4.340 0.149 0.000 0.251 41 Q C 0.180 175.547 176.000 -1.054 0.000 0.939 41 Q CA -0.258 55.072 55.803 -0.788 0.000 0.740 41 Q CB 2.103 30.612 28.738 -0.381 0.000 1.308 41 Q HN 1.046 nan 8.270 nan 0.000 0.461 42 K N 2.530 122.350 120.400 -0.967 0.000 2.063 42 K HA -0.203 4.206 4.320 0.149 0.000 0.208 42 K C 1.343 177.676 176.600 -0.445 0.000 1.048 42 K CA 1.994 57.840 56.287 -0.735 0.000 0.928 42 K CB 0.291 32.568 32.500 -0.372 0.000 0.713 42 K HN 0.571 nan 8.250 nan 0.000 0.442 43 E N 0.319 120.325 120.200 -0.324 0.000 2.110 43 E HA -0.169 4.271 4.350 0.149 0.000 0.193 43 E C 1.494 177.985 176.600 -0.181 0.000 0.988 43 E CA 1.248 57.524 56.400 -0.207 0.000 0.804 43 E CB 0.230 29.837 29.700 -0.155 0.000 0.745 43 E HN 0.247 nan 8.360 nan 0.000 0.458 44 K N -0.689 119.576 120.400 -0.225 0.000 2.305 44 K HA 0.036 4.446 4.320 0.149 0.000 0.199 44 K C 1.838 178.345 176.600 -0.155 0.000 1.047 44 K CA 0.639 56.828 56.287 -0.164 0.000 0.976 44 K CB 0.165 32.571 32.500 -0.158 0.000 0.765 44 K HN 0.183 nan 8.250 nan 0.000 0.474 45 M N 0.200 119.637 119.600 -0.272 0.000 2.545 45 M HA 0.060 4.629 4.480 0.149 0.000 0.264 45 M C 1.680 177.986 176.300 0.010 0.000 1.155 45 M CA 0.572 55.756 55.300 -0.193 0.000 1.162 45 M CB 0.304 32.557 32.600 -0.578 0.000 1.330 45 M HN 0.023 nan 8.290 nan 0.000 0.479 46 L N 0.275 121.481 121.223 -0.029 0.000 2.042 46 L HA -0.180 4.249 4.340 0.149 0.000 0.210 46 L C -0.614 176.298 176.870 0.069 0.000 1.076 46 L CA 1.474 56.364 54.840 0.083 0.000 0.749 46 L CB -2.096 39.988 42.059 0.041 0.000 0.893 46 L HN 0.181 nan 8.230 nan 0.000 0.432 47 P HA -0.148 nan 4.420 nan 0.000 0.221 47 P C 1.477 178.802 177.300 0.041 0.000 1.145 47 P CA 1.243 64.357 63.100 0.024 0.000 0.795 47 P CB 0.074 31.775 31.700 0.002 0.000 0.775 48 L N -2.672 118.600 121.223 0.083 0.000 2.611 48 L HA 0.314 4.743 4.340 0.149 0.000 0.229 48 L C 1.355 178.278 176.870 0.089 0.000 1.137 48 L CA 0.547 55.444 54.840 0.095 0.000 0.901 48 L CB -0.611 41.557 42.059 0.183 0.000 1.098 48 L HN 0.129 nan 8.230 nan 0.000 0.456 49 G N -0.168 108.691 108.800 0.098 0.000 2.179 49 G HA2 -0.307 3.742 3.960 0.149 0.000 0.220 49 G HA3 -0.307 3.742 3.960 0.149 0.000 0.220 49 G C 0.160 175.087 174.900 0.045 0.000 0.990 49 G CA -0.580 44.544 45.100 0.040 0.000 0.646 49 G HN 0.200 nan 8.290 nan 0.000 0.517 50 F N 4.163 124.138 119.950 0.042 0.000 2.590 50 F HA 0.430 5.049 4.527 0.154 0.000 0.389 50 F C -1.084 174.653 175.800 -0.105 0.000 1.049 50 F CA -1.127 56.834 58.000 -0.064 0.000 1.199 50 F CB 0.686 39.693 39.000 0.013 0.000 1.058 50 F HN 0.030 nan 8.300 nan 0.000 0.556 51 P HA 0.022 nan 4.420 nan 0.000 0.276 51 P C -0.168 177.232 177.300 0.168 0.000 1.235 51 P CA 0.060 63.060 63.100 -0.167 0.000 0.772 51 P CB 0.913 32.419 31.700 -0.323 0.000 0.871 52 E N 1.509 121.857 120.200 0.247 0.000 2.265 52 E HA -0.146 4.293 4.350 0.149 0.000 0.196 52 E C 1.786 178.586 176.600 0.333 0.000 0.996 52 E CA 1.489 58.123 56.400 0.389 0.000 0.832 52 E CB -0.110 29.733 29.700 0.239 0.000 0.756 52 E HN 0.567 nan 8.360 nan 0.000 0.491 53 S N 0.584 116.393 115.700 0.180 0.000 2.442 53 S HA -0.186 4.373 4.470 0.149 0.000 0.236 53 S C 1.767 176.423 174.600 0.094 0.000 1.007 53 S CA 0.453 58.726 58.200 0.122 0.000 0.965 53 S CB -0.492 62.756 63.200 0.080 0.000 0.773 53 S HN 0.297 nan 8.310 nan 0.000 0.504 54 F N 1.880 121.780 119.950 -0.084 0.000 2.154 54 F HA -0.007 4.609 4.527 0.147 0.000 0.301 54 F C 1.292 176.857 175.800 -0.391 0.000 1.087 54 F CA 1.249 59.085 58.000 -0.273 0.000 1.274 54 F CB -0.297 38.441 39.000 -0.437 0.000 1.009 54 F HN 0.235 nan 8.300 nan 0.000 0.485 55 F N -1.089 118.991 119.950 0.218 0.000 2.695 55 F HA 0.320 4.934 4.527 0.145 0.000 0.303 55 F C 2.108 177.933 175.800 0.042 0.000 1.091 55 F CA 0.348 58.419 58.000 0.120 0.000 1.300 55 F CB -0.848 38.270 39.000 0.197 0.000 1.071 55 F HN -0.021 nan 8.300 nan 0.000 0.578 56 A N 0.503 123.414 122.820 0.152 0.000 1.940 56 A HA -0.204 4.205 4.320 0.149 0.000 0.219 56 A C 1.990 179.611 177.584 0.061 0.000 1.176 56 A CA 1.809 53.910 52.037 0.106 0.000 0.631 56 A CB -0.480 18.563 19.000 0.072 0.000 0.814 56 A HN 0.434 nan 8.150 nan 0.000 0.446 57 E N -1.809 118.397 120.200 0.010 0.000 2.479 57 E HA 0.269 4.708 4.350 0.149 0.000 0.193 57 E C 1.011 177.619 176.600 0.012 0.000 1.049 57 E CA 0.230 56.628 56.400 -0.003 0.000 0.870 57 E CB -0.006 29.664 29.700 -0.050 0.000 0.944 57 E HN 0.740 nan 8.360 nan 0.000 0.492 58 G N 2.471 111.295 108.800 0.040 0.000 2.160 58 G HA2 -0.315 3.734 3.960 0.149 0.000 0.251 58 G HA3 -0.315 3.734 3.960 0.149 0.000 0.251 58 G C 0.011 174.943 174.900 0.053 0.000 1.008 58 G CA 0.469 45.614 45.100 0.075 0.000 0.724 58 G HN 0.143 nan 8.290 nan 0.000 0.514 59 K N -0.915 119.452 120.400 -0.056 0.000 2.098 59 K HA 0.829 5.238 4.320 0.149 0.000 0.258 59 K C -0.562 175.940 176.600 -0.164 0.000 0.973 59 K CA -0.907 55.296 56.287 -0.140 0.000 0.898 59 K CB 2.045 34.239 32.500 -0.510 0.000 1.057 59 K HN 0.271 nan 8.250 nan 0.000 0.447 60 L N 1.512 122.714 121.223 -0.034 0.000 2.611 60 L HA 0.230 4.659 4.340 0.149 0.000 0.260 60 L C -1.919 175.017 176.870 0.110 0.000 0.924 60 L CA -0.090 54.750 54.840 0.000 0.000 0.901 60 L CB 2.136 44.249 42.059 0.090 0.000 1.369 60 L HN 0.758 nan 8.230 nan 0.000 0.415 61 Q N 3.190 122.995 119.800 0.009 0.000 2.315 61 Q HA 0.518 4.947 4.340 0.149 0.000 0.273 61 Q C -1.762 174.199 176.000 -0.066 0.000 1.053 61 Q CA -0.717 55.089 55.803 0.004 0.000 0.817 61 Q CB 2.011 30.738 28.738 -0.018 0.000 1.326 61 Q HN 0.679 nan 8.270 nan 0.000 0.423 62 N N 2.594 121.246 118.700 -0.079 0.000 2.446 62 N HA 0.344 5.173 4.740 0.149 0.000 0.265 62 N C -1.692 173.694 175.510 -0.207 0.000 0.975 62 N CA -0.223 52.750 53.050 -0.129 0.000 0.928 62 N CB 1.012 39.468 38.487 -0.052 0.000 1.160 62 N HN 0.638 nan 8.380 nan 0.000 0.495 63 N N 1.120 119.566 118.700 -0.423 0.000 2.466 63 N HA 0.615 5.444 4.740 0.149 0.000 0.294 63 N C -1.342 174.034 175.510 -0.224 0.000 1.129 63 N CA -0.820 51.987 53.050 -0.406 0.000 0.931 63 N CB 1.999 40.080 38.487 -0.678 0.000 1.193 63 N HN 0.110 nan 8.380 nan 0.000 0.500 64 V N 0.899 120.802 119.914 -0.018 0.000 2.686 64 V HA 0.485 4.694 4.120 0.149 0.000 0.306 64 V C -0.682 175.548 176.094 0.226 0.000 1.065 64 V CA -0.766 61.615 62.300 0.134 0.000 0.894 64 V CB 1.573 33.455 31.823 0.098 0.000 1.004 64 V HN 0.849 nan 8.190 nan 0.000 0.424 65 S N 4.083 119.996 115.700 0.354 0.000 2.500 65 S HA 0.808 5.368 4.470 0.149 0.000 0.301 65 S C -1.176 173.649 174.600 0.374 0.000 1.092 65 S CA -0.550 57.852 58.200 0.337 0.000 1.030 65 S CB 1.868 65.274 63.200 0.344 0.000 1.031 65 S HN 0.551 nan 8.310 nan 0.000 0.483 66 F N 2.282 122.336 119.950 0.174 0.000 2.427 66 F HA 0.722 5.340 4.527 0.151 0.000 0.346 66 F C -0.300 175.615 175.800 0.192 0.000 1.120 66 F CA -0.176 57.927 58.000 0.173 0.000 1.033 66 F CB 1.676 40.750 39.000 0.123 0.000 1.126 66 F HN 0.746 nan 8.300 nan 0.000 0.462 67 S N 5.083 120.614 115.700 -0.282 0.000 2.549 67 S HA 0.650 5.209 4.470 0.149 0.000 0.280 67 S C -0.631 173.810 174.600 -0.264 0.000 1.109 67 S CA -0.964 57.147 58.200 -0.149 0.000 0.905 67 S CB 2.119 65.331 63.200 0.020 0.000 1.081 67 S HN 0.617 nan 8.310 nan 0.000 0.477 68 R N 0.836 121.210 120.500 -0.210 0.000 2.553 68 R HA 0.434 4.863 4.340 0.149 0.000 0.263 68 R C 0.004 176.100 176.300 -0.340 0.000 1.066 68 R CA -0.943 54.925 56.100 -0.387 0.000 1.135 68 R CB 0.650 30.773 30.300 -0.295 0.000 1.148 68 R HN 0.488 nan 8.270 nan 0.000 0.558 69 K N 1.277 121.424 120.400 -0.423 0.000 2.469 69 K HA -0.146 4.263 4.320 0.149 0.000 0.274 69 K C -0.130 176.345 176.600 -0.208 0.000 0.983 69 K CA 0.364 56.488 56.287 -0.271 0.000 0.974 69 K CB 0.254 32.600 32.500 -0.257 0.000 0.913 69 K HN 0.623 nan 8.250 nan 0.000 0.493 70 N N -0.313 118.286 118.700 -0.168 0.000 2.936 70 N HA -0.193 4.636 4.740 0.149 0.000 0.236 70 N C -0.573 174.802 175.510 -0.225 0.000 0.930 70 N CA 0.856 53.804 53.050 -0.170 0.000 0.966 70 N CB -1.297 37.101 38.487 -0.149 0.000 1.090 70 N HN 0.250 nan 8.380 nan 0.000 0.592 71 V N 1.878 121.653 119.914 -0.233 0.000 2.585 71 V HA 0.150 4.359 4.120 0.149 0.000 0.296 71 V C 0.748 176.589 176.094 -0.421 0.000 1.035 71 V CA 0.217 62.340 62.300 -0.295 0.000 1.084 71 V CB 1.134 32.813 31.823 -0.239 0.000 0.953 71 V HN 0.218 nan 8.190 nan 0.000 0.483 72 L N 7.131 128.013 121.223 -0.568 0.000 2.349 72 L HA 0.626 5.055 4.340 0.149 0.000 0.278 72 L C -0.275 176.090 176.870 -0.841 0.000 0.996 72 L CA -0.523 53.836 54.840 -0.801 0.000 0.825 72 L CB 1.169 42.642 42.059 -0.977 0.000 1.243 72 L HN 0.592 nan 8.230 nan 0.000 0.412 73 R N 3.927 123.827 120.500 -0.999 0.000 2.494 73 R HA 0.811 5.240 4.340 0.149 0.000 0.305 73 R C -0.070 175.788 176.300 -0.735 0.000 0.959 73 R CA -0.103 55.514 56.100 -0.806 0.000 0.864 73 R CB 1.916 31.689 30.300 -0.879 0.000 1.159 73 R HN 0.912 nan 8.270 nan 0.000 0.446 74 G N 1.574 109.999 108.800 -0.625 0.000 2.253 74 G HA2 -0.144 3.905 3.960 0.149 0.000 0.190 74 G HA3 -0.144 3.905 3.960 0.149 0.000 0.190 74 G C -0.860 173.817 174.900 -0.372 0.000 1.274 74 G CA -0.786 43.771 45.100 -0.905 0.000 1.275 74 G HN 0.590 nan 8.290 nan 0.000 0.518 75 L N 0.819 121.924 121.223 -0.197 0.000 3.828 75 L HA -0.177 4.252 4.340 0.149 0.000 0.562 75 L C -0.086 176.877 176.870 0.154 0.000 1.083 75 L CA 0.747 55.585 54.840 -0.003 0.000 0.849 75 L CB -1.741 40.388 42.059 0.117 0.000 1.134 75 L HN 0.671 nan 8.230 nan 0.000 0.757 76 H N 0.757 119.897 119.070 0.118 0.000 2.547 76 H HA 0.651 5.296 4.556 0.148 0.000 0.342 76 H C 0.211 175.451 175.328 -0.147 0.000 1.048 76 H CA -0.459 55.605 56.048 0.028 0.000 1.204 76 H CB 1.577 31.445 29.762 0.177 0.000 1.493 76 H HN 0.523 nan 8.280 nan 0.000 0.511 77 A N 4.020 126.711 122.820 -0.214 0.000 2.736 77 A HA 0.188 4.597 4.320 0.149 0.000 0.335 77 A C 0.032 177.283 177.584 -0.556 0.000 1.446 77 A CA -0.690 51.172 52.037 -0.291 0.000 1.028 77 A CB -0.190 18.677 19.000 -0.222 0.000 1.154 77 A HN 0.769 nan 8.150 nan 0.000 0.507 78 E N 2.665 122.453 120.200 -0.686 0.000 2.349 78 E HA 0.226 4.665 4.350 0.149 0.000 0.265 78 E C -2.043 173.723 176.600 -1.391 0.000 1.064 78 E CA -1.956 53.636 56.400 -1.347 0.000 0.886 78 E CB 0.855 29.742 29.700 -1.355 0.000 1.036 78 E HN 0.370 nan 8.360 nan 0.000 0.413 79 P HA 0.041 nan 4.420 nan 0.000 0.228 79 P C -1.559 175.566 177.300 -0.291 0.000 1.748 79 P CA 0.127 62.790 63.100 -0.729 0.000 0.909 79 P CB -0.870 30.571 31.700 -0.432 0.000 1.882 80 W N -1.455 119.771 121.300 -0.124 0.000 3.161 80 W HA 0.388 5.138 4.660 0.150 0.000 0.314 80 W C -1.193 175.286 176.519 -0.067 0.000 1.245 80 W CA -0.897 56.391 57.345 -0.095 0.000 1.191 80 W CB -0.056 29.349 29.460 -0.093 0.000 1.392 80 W HN -0.300 nan 8.180 nan 0.000 0.568 81 D N 1.680 122.219 120.400 0.231 0.000 2.344 81 D HA 0.367 5.096 4.640 0.149 0.000 0.244 81 D C -0.580 175.906 176.300 0.310 0.000 1.134 81 D CA -0.142 53.943 54.000 0.141 0.000 0.930 81 D CB 1.298 42.260 40.800 0.271 0.000 1.175 81 D HN 0.328 nan 8.370 nan 0.000 0.437 82 K N 0.702 121.134 120.400 0.054 0.000 2.427 82 K HA 0.279 4.688 4.320 0.149 0.000 0.252 82 K C -1.325 175.315 176.600 0.066 0.000 0.931 82 K CA -0.868 55.546 56.287 0.212 0.000 0.793 82 K CB 2.296 34.902 32.500 0.177 0.000 1.211 82 K HN 0.369 nan 8.250 nan 0.000 0.426 83 Y N 3.685 124.048 120.300 0.105 0.000 2.345 83 Y HA 0.470 5.106 4.550 0.143 0.000 0.331 83 Y C -1.181 174.774 175.900 0.093 0.000 0.959 83 Y CA -0.827 57.326 58.100 0.088 0.000 1.204 83 Y CB 0.605 39.096 38.460 0.053 0.000 1.135 83 Y HN 0.490 nan 8.280 nan 0.000 0.477 84 I N 4.859 125.179 120.570 -0.417 0.000 2.493 84 I HA 0.609 4.868 4.170 0.149 0.000 0.298 84 I C -0.148 175.654 176.117 -0.525 0.000 0.998 84 I CA -0.425 60.638 61.300 -0.396 0.000 1.137 84 I CB 1.922 39.761 38.000 -0.269 0.000 1.310 84 I HN 0.612 nan 8.210 nan 0.000 0.445 85 S N 3.442 118.857 115.700 -0.476 0.000 2.661 85 S HA 0.645 5.204 4.470 0.149 0.000 0.268 85 S C -1.672 172.764 174.600 -0.275 0.000 1.162 85 S CA -0.510 57.494 58.200 -0.327 0.000 0.817 85 S CB 1.717 64.768 63.200 -0.249 0.000 1.141 85 S HN 0.220 nan 8.310 nan 0.000 0.477 86 V N 2.226 122.072 119.914 -0.113 0.000 2.459 86 V HA 0.731 4.940 4.120 0.149 0.000 0.295 86 V C 0.944 177.100 176.094 0.105 0.000 1.029 86 V CA 0.146 62.449 62.300 0.004 0.000 0.874 86 V CB 1.189 33.047 31.823 0.058 0.000 0.985 86 V HN 1.070 nan 8.190 nan 0.000 0.438 87 A N 3.024 125.942 122.820 0.163 0.000 2.252 87 A HA 0.251 4.660 4.320 0.149 0.000 0.213 87 A C 0.700 178.471 177.584 0.311 0.000 1.188 87 A CA 0.504 52.674 52.037 0.222 0.000 0.863 87 A CB -0.136 18.949 19.000 0.141 0.000 0.893 87 A HN 0.870 nan 8.150 nan 0.000 0.495 88 D N -2.534 118.060 120.400 0.324 0.000 2.726 88 D HA 0.393 5.122 4.640 0.149 0.000 0.241 88 D C 1.057 177.629 176.300 0.454 0.000 1.150 88 D CA 0.223 54.411 54.000 0.313 0.000 1.089 88 D CB 0.067 41.010 40.800 0.239 0.000 1.260 88 D HN -0.098 nan 8.370 nan 0.000 0.637 89 G N -1.293 107.715 108.800 0.346 0.000 3.181 89 G HA2 0.383 4.432 3.960 0.149 0.000 0.219 89 G HA3 0.383 4.432 3.960 0.149 0.000 0.219 89 G C 0.713 175.731 174.900 0.197 0.000 1.182 89 G CA 0.151 45.443 45.100 0.320 0.000 0.791 89 G HN 0.582 nan 8.290 nan 0.000 0.537 90 G N 0.137 109.058 108.800 0.201 0.000 2.588 90 G HA2 0.589 4.638 3.960 0.149 0.000 0.281 90 G HA3 0.589 4.638 3.960 0.149 0.000 0.281 90 G C -0.415 174.553 174.900 0.113 0.000 1.236 90 G CA -0.740 44.446 45.100 0.142 0.000 0.969 90 G HN 0.400 nan 8.290 nan 0.000 0.504 91 K N -1.604 118.846 120.400 0.083 0.000 2.532 91 K HA 0.607 5.016 4.320 0.149 0.000 0.265 91 K C -1.151 175.493 176.600 0.073 0.000 0.948 91 K CA -0.952 55.379 56.287 0.073 0.000 0.842 91 K CB 2.425 34.958 32.500 0.055 0.000 1.392 91 K HN 0.617 nan 8.250 nan 0.000 0.436 92 V N -1.323 118.641 119.914 0.084 0.000 2.962 92 V HA 0.584 4.793 4.120 0.149 0.000 0.313 92 V C -1.113 175.043 176.094 0.104 0.000 1.099 92 V CA -1.191 61.180 62.300 0.118 0.000 0.971 92 V CB 1.760 33.665 31.823 0.137 0.000 1.028 92 V HN 0.720 nan 8.190 nan 0.000 0.430 93 L N 3.891 125.184 121.223 0.117 0.000 2.295 93 L HA 0.783 5.212 4.340 0.149 0.000 0.288 93 L C 0.703 177.588 176.870 0.026 0.000 1.079 93 L CA 0.579 55.454 54.840 0.059 0.000 0.830 93 L CB 0.171 42.271 42.059 0.067 0.000 1.200 93 L HN 1.089 nan 8.230 nan 0.000 0.438 94 G N 3.259 112.003 108.800 -0.093 0.000 2.415 94 G HA2 0.528 4.577 3.960 0.149 0.000 0.269 94 G HA3 0.528 4.577 3.960 0.149 0.000 0.269 94 G C -0.714 173.595 174.900 -0.985 0.000 1.209 94 G CA -0.201 44.628 45.100 -0.451 0.000 0.835 94 G HN 0.584 nan 8.290 nan 0.000 0.534 95 T N 2.067 115.795 114.554 -1.376 0.000 2.971 95 T HA 0.498 4.938 4.350 0.149 0.000 0.304 95 T C -1.265 172.759 174.700 -1.126 0.000 1.038 95 T CA -0.375 61.109 62.100 -1.027 0.000 1.007 95 T CB 1.212 69.638 68.868 -0.737 0.000 1.055 95 T HN 0.536 nan 8.240 nan 0.000 0.451 96 W N 1.818 123.090 121.300 -0.047 0.000 3.022 96 W HA 0.667 5.414 4.660 0.146 0.000 0.335 96 W C -1.303 175.190 176.519 -0.044 0.000 1.133 96 W CA -0.849 56.491 57.345 -0.009 0.000 1.219 96 W CB 1.893 31.379 29.460 0.044 0.000 1.409 96 W HN 0.305 nan 8.180 nan 0.000 0.507 97 V N 2.050 122.039 119.914 0.126 0.000 2.524 97 V HA 0.066 4.275 4.120 0.149 0.000 0.297 97 V C -0.289 175.790 176.094 -0.026 0.000 1.035 97 V CA -0.624 61.678 62.300 0.002 0.000 0.867 97 V CB 1.834 33.616 31.823 -0.069 0.000 1.004 97 V HN 0.381 nan 8.190 nan 0.000 0.426 98 D N 4.069 124.433 120.400 -0.061 0.000 2.371 98 D HA 0.212 4.941 4.640 0.149 0.000 0.256 98 D C 0.500 176.704 176.300 -0.159 0.000 1.193 98 D CA 0.239 54.201 54.000 -0.064 0.000 0.881 98 D CB 1.332 42.107 40.800 -0.041 0.000 1.143 98 D HN 0.504 nan 8.370 nan 0.000 0.473 99 L N 3.648 124.840 121.223 -0.051 0.000 2.769 99 L HA 0.232 4.661 4.340 0.149 0.000 0.240 99 L C 0.970 178.008 176.870 0.281 0.000 1.163 99 L CA -0.258 54.618 54.840 0.060 0.000 0.962 99 L CB 0.133 42.227 42.059 0.057 0.000 1.258 99 L HN 0.068 nan 8.230 nan 0.000 0.513 100 R N 1.497 122.118 120.500 0.202 0.000 2.438 100 R HA 0.109 4.538 4.340 0.149 0.000 0.287 100 R C 0.386 176.821 176.300 0.224 0.000 1.077 100 R CA -0.294 55.904 56.100 0.164 0.000 1.034 100 R CB 0.846 31.194 30.300 0.081 0.000 0.993 100 R HN 0.091 nan 8.270 nan 0.000 0.459 101 E N 1.545 121.802 120.200 0.096 0.000 2.480 101 E HA 0.162 4.601 4.350 0.149 0.000 0.258 101 E C 0.057 176.683 176.600 0.042 0.000 0.984 101 E CA 0.532 56.938 56.400 0.011 0.000 0.930 101 E CB 0.408 30.088 29.700 -0.033 0.000 0.936 101 E HN 0.762 nan 8.360 nan 0.000 0.466 102 G N 3.702 112.527 108.800 0.043 0.000 2.340 102 G HA2 -0.146 3.903 3.960 0.149 0.000 0.282 102 G HA3 -0.146 3.903 3.960 0.149 0.000 0.282 102 G C -0.124 174.823 174.900 0.077 0.000 1.312 102 G CA -0.391 44.737 45.100 0.047 0.000 0.942 102 G HN 0.478 nan 8.290 nan 0.000 0.495 103 E N 0.086 120.320 120.200 0.057 0.000 2.418 103 E HA 0.006 4.445 4.350 0.149 0.000 0.197 103 E C 2.227 178.870 176.600 0.072 0.000 1.026 103 E CA 1.579 58.014 56.400 0.057 0.000 0.862 103 E CB -0.108 29.612 29.700 0.032 0.000 0.799 103 E HN 0.722 nan 8.360 nan 0.000 0.518 104 T N -2.402 112.201 114.554 0.082 0.000 3.092 104 T HA 0.131 4.570 4.350 0.149 0.000 0.258 104 T C 0.419 175.170 174.700 0.086 0.000 1.031 104 T CA -0.646 61.492 62.100 0.064 0.000 0.925 104 T CB -0.626 68.259 68.868 0.029 0.000 1.036 104 T HN -0.057 nan 8.240 nan 0.000 0.544 105 F N 2.960 122.912 119.950 0.004 0.000 2.602 105 F HA 0.398 5.014 4.527 0.149 0.000 0.385 105 F C 1.504 177.311 175.800 0.012 0.000 1.063 105 F CA 1.178 59.183 58.000 0.008 0.000 1.233 105 F CB -0.159 38.846 39.000 0.008 0.000 1.067 105 F HN 0.425 nan 8.300 nan 0.000 0.564 106 G N 3.221 111.584 108.800 -0.729 0.000 2.199 106 G HA2 -0.329 3.720 3.960 0.149 0.000 0.254 106 G HA3 -0.329 3.720 3.960 0.149 0.000 0.254 106 G C 0.230 175.004 174.900 -0.209 0.000 0.982 106 G CA 0.057 44.852 45.100 -0.508 0.000 0.632 106 G HN 0.731 nan 8.290 nan 0.000 0.529 107 N N 1.414 120.039 118.700 -0.124 0.000 2.441 107 N HA 0.499 5.328 4.740 0.149 0.000 0.251 107 N C 0.687 176.180 175.510 -0.029 0.000 1.242 107 N CA 1.189 54.209 53.050 -0.050 0.000 0.898 107 N CB 0.992 39.468 38.487 -0.018 0.000 1.100 107 N HN 0.753 nan 8.380 nan 0.000 0.443 108 T N -1.994 112.568 114.554 0.013 0.000 2.901 108 T HA 0.638 5.077 4.350 0.149 0.000 0.293 108 T C -1.376 173.437 174.700 0.188 0.000 1.084 108 T CA -0.718 61.419 62.100 0.061 0.000 1.008 108 T CB 1.633 70.487 68.868 -0.024 0.000 1.170 108 T HN 0.375 nan 8.240 nan 0.000 0.509 109 Y N -0.099 120.257 120.300 0.093 0.000 2.552 109 Y HA 0.557 5.195 4.550 0.147 0.000 0.337 109 Y C -1.648 174.396 175.900 0.240 0.000 1.094 109 Y CA -0.825 57.365 58.100 0.151 0.000 1.028 109 Y CB 2.108 40.662 38.460 0.157 0.000 1.321 109 Y HN 0.954 nan 8.280 nan 0.000 0.456 110 Q N 2.814 122.289 119.800 -0.541 0.000 2.359 110 Q HA 0.690 5.119 4.340 0.149 0.000 0.274 110 Q C -1.510 174.115 176.000 -0.626 0.000 1.074 110 Q CA -1.136 54.386 55.803 -0.467 0.000 0.810 110 Q CB 3.119 31.621 28.738 -0.393 0.000 1.342 110 Q HN 0.744 nan 8.270 nan 0.000 0.427 111 T N -0.063 114.340 114.554 -0.253 0.000 2.830 111 T HA 0.352 4.791 4.350 0.149 0.000 0.322 111 T C -1.409 173.298 174.700 0.012 0.000 1.501 111 T CA -0.437 61.587 62.100 -0.127 0.000 1.036 111 T CB 1.561 70.391 68.868 -0.063 0.000 1.379 111 T HN 0.291 nan 8.240 nan 0.000 0.493 112 V N 4.322 124.247 119.914 0.019 0.000 2.555 112 V HA 0.439 4.648 4.120 0.149 0.000 0.286 112 V C 0.096 176.239 176.094 0.082 0.000 1.044 112 V CA -0.139 62.189 62.300 0.045 0.000 1.026 112 V CB 0.652 32.493 31.823 0.030 0.000 0.981 112 V HN 0.618 nan 8.190 nan 0.000 0.480 113 I N 5.417 126.044 120.570 0.095 0.000 2.362 113 I HA 0.471 4.730 4.170 0.149 0.000 0.289 113 I C -0.371 175.787 176.117 0.069 0.000 0.994 113 I CA -0.439 60.914 61.300 0.090 0.000 1.158 113 I CB 1.638 39.704 38.000 0.109 0.000 1.315 113 I HN 0.777 nan 8.210 nan 0.000 0.451 114 D N 4.833 125.270 120.400 0.062 0.000 2.689 114 D HA 0.467 5.197 4.640 0.149 0.000 0.255 114 D C 0.796 177.116 176.300 0.033 0.000 1.113 114 D CA -0.724 53.331 54.000 0.092 0.000 1.115 114 D CB 0.939 41.835 40.800 0.159 0.000 1.334 114 D HN 0.361 nan 8.370 nan 0.000 0.621 115 A N -0.492 122.360 122.820 0.054 0.000 2.125 115 A HA -0.035 4.374 4.320 0.149 0.000 0.219 115 A C 1.752 179.098 177.584 -0.397 0.000 1.156 115 A CA 1.780 53.724 52.037 -0.155 0.000 0.671 115 A CB -1.028 17.814 19.000 -0.264 0.000 0.794 115 A HN 0.581 nan 8.150 nan 0.000 0.459 116 S N -1.650 113.757 115.700 -0.488 0.000 2.631 116 S HA 0.217 4.776 4.470 0.149 0.000 0.217 116 S C 0.393 174.848 174.600 -0.242 0.000 0.958 116 S CA 0.053 57.918 58.200 -0.558 0.000 0.920 116 S CB -0.149 62.552 63.200 -0.831 0.000 0.776 116 S HN 0.488 nan 8.310 nan 0.000 0.517 117 K N 1.159 121.480 120.400 -0.131 0.000 2.422 117 K HA 0.546 4.955 4.320 0.149 0.000 0.251 117 K C -1.128 175.458 176.600 -0.023 0.000 0.933 117 K CA -0.415 55.855 56.287 -0.028 0.000 0.798 117 K CB 1.989 34.498 32.500 0.015 0.000 1.238 117 K HN 0.298 nan 8.250 nan 0.000 0.428 118 S N 3.159 118.886 115.700 0.045 0.000 2.627 118 S HA 0.683 5.243 4.470 0.149 0.000 0.283 118 S C -0.869 173.792 174.600 0.102 0.000 1.127 118 S CA -0.946 57.219 58.200 -0.059 0.000 0.863 118 S CB 1.316 64.369 63.200 -0.244 0.000 1.121 118 S HN 0.404 nan 8.310 nan 0.000 0.479 119 I N 1.634 122.185 120.570 -0.032 0.000 2.569 119 I HA 0.421 4.680 4.170 0.149 0.000 0.290 119 I C -1.447 174.737 176.117 0.112 0.000 1.088 119 I CA -0.501 60.827 61.300 0.047 0.000 1.047 119 I CB 1.689 39.618 38.000 -0.117 0.000 1.237 119 I HN 0.857 nan 8.210 nan 0.000 0.421 120 F N 7.030 127.075 119.950 0.159 0.000 2.405 120 F HA 0.533 5.148 4.527 0.146 0.000 0.355 120 F C -0.401 175.358 175.800 -0.067 0.000 1.121 120 F CA -0.422 57.650 58.000 0.120 0.000 1.112 120 F CB 1.076 40.152 39.000 0.127 0.000 1.126 120 F HN 0.126 nan 8.300 nan 0.000 0.481 121 V N 8.543 127.995 119.914 -0.770 0.000 2.334 121 V HA 0.364 4.573 4.120 0.149 0.000 0.281 121 V C -2.142 173.541 176.094 -0.685 0.000 1.016 121 V CA -1.905 60.072 62.300 -0.539 0.000 0.832 121 V CB 0.998 32.689 31.823 -0.220 0.000 0.999 121 V HN 0.613 nan 8.190 nan 0.000 0.439 122 P HA 0.231 nan 4.420 nan 0.000 0.275 122 P C -0.333 176.887 177.300 -0.133 0.000 1.228 122 P CA -0.562 62.428 63.100 -0.183 0.000 0.786 122 P CB 0.501 32.213 31.700 0.019 0.000 0.927 123 R N 1.377 121.826 120.500 -0.085 0.000 2.523 123 R HA 0.293 4.722 4.340 0.149 0.000 0.281 123 R C 1.268 177.516 176.300 -0.087 0.000 0.969 123 R CA 0.619 56.655 56.100 -0.106 0.000 1.093 123 R CB -1.156 29.095 30.300 -0.081 0.000 0.917 123 R HN 0.863 nan 8.270 nan 0.000 0.408 124 G N 0.989 109.720 108.800 -0.116 0.000 2.218 124 G HA2 -0.241 3.808 3.960 0.149 0.000 0.216 124 G HA3 -0.241 3.808 3.960 0.149 0.000 0.216 124 G C -0.091 174.779 174.900 -0.050 0.000 0.994 124 G CA -0.197 44.859 45.100 -0.073 0.000 0.637 124 G HN 0.450 nan 8.290 nan 0.000 0.505 125 V N 2.060 121.943 119.914 -0.052 0.000 2.350 125 V HA 0.748 4.957 4.120 0.149 0.000 0.276 125 V C 0.869 176.980 176.094 0.029 0.000 1.028 125 V CA -0.301 61.998 62.300 -0.002 0.000 0.860 125 V CB 1.179 33.006 31.823 0.007 0.000 0.990 125 V HN 1.070 nan 8.190 nan 0.000 0.453 126 A N 4.479 127.320 122.820 0.035 0.000 2.440 126 A HA 0.459 4.868 4.320 0.149 0.000 0.251 126 A C 0.111 177.763 177.584 0.112 0.000 1.089 126 A CA -0.035 52.023 52.037 0.035 0.000 0.779 126 A CB -0.089 18.919 19.000 0.012 0.000 1.022 126 A HN 0.883 nan 8.150 nan 0.000 0.492 127 N N 0.598 119.344 118.700 0.076 0.000 2.361 127 N HA 0.702 5.531 4.740 0.149 0.000 0.302 127 N C -0.243 175.200 175.510 -0.112 0.000 1.074 127 N CA 0.511 53.591 53.050 0.050 0.000 0.850 127 N CB 1.745 40.336 38.487 0.174 0.000 1.228 127 N HN 0.914 nan 8.380 nan 0.000 0.491 128 G N 0.655 109.320 108.800 -0.225 0.000 2.623 128 G HA2 0.618 4.667 3.960 0.149 0.000 0.290 128 G HA3 0.618 4.667 3.960 0.149 0.000 0.290 128 G C -1.859 173.015 174.900 -0.044 0.000 1.437 128 G CA -0.790 44.211 45.100 -0.165 0.000 0.798 128 G HN 0.606 nan 8.290 nan 0.000 0.488 129 F N -1.783 118.050 119.950 -0.195 0.000 2.693 129 F HA 0.838 5.456 4.527 0.152 0.000 0.309 129 F C -1.075 174.639 175.800 -0.144 0.000 1.129 129 F CA -1.220 56.706 58.000 -0.123 0.000 0.948 129 F CB 2.062 40.943 39.000 -0.199 0.000 1.315 129 F HN 0.659 nan 8.300 nan 0.000 0.447 130 Q N 1.912 121.799 119.800 0.146 0.000 2.353 130 Q HA 0.680 5.109 4.340 0.149 0.000 0.268 130 Q C -1.791 174.278 176.000 0.116 0.000 1.045 130 Q CA -1.101 54.675 55.803 -0.045 0.000 0.811 130 Q CB 2.647 31.367 28.738 -0.029 0.000 1.305 130 Q HN 0.784 nan 8.270 nan 0.000 0.447 131 V N 6.154 126.091 119.914 0.039 0.000 2.455 131 V HA 0.067 4.276 4.120 0.149 0.000 0.273 131 V C 0.870 176.962 176.094 -0.003 0.000 1.045 131 V CA 0.251 62.584 62.300 0.055 0.000 0.976 131 V CB 0.757 32.576 31.823 -0.007 0.000 0.993 131 V HN 0.873 nan 8.190 nan 0.000 0.475 132 L N 3.337 124.572 121.223 0.019 0.000 2.357 132 L HA 0.109 4.538 4.340 0.149 0.000 0.211 132 L C 1.504 178.364 176.870 -0.017 0.000 1.075 132 L CA 0.338 55.179 54.840 0.002 0.000 0.830 132 L CB -0.007 42.066 42.059 0.023 0.000 0.996 132 L HN 0.781 nan 8.230 nan 0.000 0.467 133 S N -1.181 114.513 115.700 -0.010 0.000 2.671 133 S HA 0.130 4.689 4.470 0.149 0.000 0.272 133 S C 0.561 175.116 174.600 -0.074 0.000 1.174 133 S CA -0.627 57.566 58.200 -0.011 0.000 1.004 133 S CB 0.925 64.147 63.200 0.038 0.000 1.077 133 S HN -0.005 nan 8.310 nan 0.000 0.553 134 D N -0.183 120.177 120.400 -0.066 0.000 2.178 134 D HA 0.231 4.960 4.640 0.149 0.000 0.202 134 D C -0.316 175.612 176.300 -0.620 0.000 0.974 134 D CA 1.259 55.110 54.000 -0.249 0.000 0.841 134 D CB -0.162 40.594 40.800 -0.073 0.000 0.953 134 D HN 0.466 nan 8.370 nan 0.000 0.478 135 F N -1.909 117.995 119.950 -0.077 0.000 2.686 135 F HA 0.483 5.101 4.527 0.151 0.000 0.311 135 F C -0.590 175.105 175.800 -0.174 0.000 1.128 135 F CA -1.138 56.722 58.000 -0.233 0.000 0.946 135 F CB 2.062 40.909 39.000 -0.256 0.000 1.336 135 F HN -0.431 nan 8.300 nan 0.000 0.457 136 V N 0.929 120.778 119.914 -0.108 0.000 2.969 136 V HA 0.842 5.051 4.120 0.149 0.000 0.304 136 V C -1.666 174.488 176.094 0.099 0.000 1.192 136 V CA -0.620 61.709 62.300 0.050 0.000 0.962 136 V CB 1.984 33.846 31.823 0.064 0.000 1.045 136 V HN 1.050 nan 8.190 nan 0.000 0.428 137 A N 5.406 128.409 122.820 0.306 0.000 2.253 137 A HA 0.696 5.105 4.320 0.149 0.000 0.316 137 A C -1.304 176.439 177.584 0.265 0.000 1.327 137 A CA -0.297 51.974 52.037 0.391 0.000 0.917 137 A CB 0.243 19.469 19.000 0.377 0.000 1.162 137 A HN 1.229 nan 8.150 nan 0.000 0.535 138 Y N 3.038 123.390 120.300 0.086 0.000 2.417 138 Y HA 0.523 5.164 4.550 0.151 0.000 0.336 138 Y C 0.217 176.192 175.900 0.125 0.000 0.961 138 Y CA -0.108 57.979 58.100 -0.022 0.000 1.215 138 Y CB 1.159 39.456 38.460 -0.271 0.000 1.120 138 Y HN 0.548 nan 8.280 nan 0.000 0.499 139 S N 7.072 122.765 115.700 -0.012 0.000 2.478 139 S HA 0.637 5.196 4.470 0.149 0.000 0.312 139 S C -1.459 173.161 174.600 0.033 0.000 1.094 139 S CA -0.371 57.863 58.200 0.055 0.000 1.081 139 S CB 0.230 63.456 63.200 0.042 0.000 1.007 139 S HN 0.698 nan 8.310 nan 0.000 0.475 140 Y N 2.390 122.655 120.300 -0.058 0.000 2.588 140 Y HA 0.770 5.410 4.550 0.150 0.000 0.343 140 Y C -1.669 174.271 175.900 0.068 0.000 1.065 140 Y CA -1.487 56.590 58.100 -0.038 0.000 1.038 140 Y CB 0.917 39.341 38.460 -0.060 0.000 1.297 140 Y HN 0.429 nan 8.280 nan 0.000 0.467 141 L N 4.115 125.472 121.223 0.223 0.000 2.325 141 L HA 0.844 5.273 4.340 0.149 0.000 0.278 141 L C -0.358 176.741 176.870 0.381 0.000 1.023 141 L CA -1.323 53.632 54.840 0.192 0.000 0.811 141 L CB 1.772 43.918 42.059 0.145 0.000 1.249 141 L HN 0.749 nan 8.230 nan 0.000 0.431 142 V N -0.561 119.490 119.914 0.228 0.000 3.102 142 V HA 0.586 4.795 4.120 0.149 0.000 0.312 142 V C -0.471 175.494 176.094 -0.216 0.000 1.135 142 V CA -0.719 61.666 62.300 0.141 0.000 1.022 142 V CB 2.118 33.877 31.823 -0.106 0.000 1.056 142 V HN 0.872 nan 8.190 nan 0.000 0.436 143 N N -0.163 118.268 118.700 -0.448 0.000 2.338 143 N HA 0.358 5.187 4.740 0.149 0.000 0.251 143 N C -0.650 174.528 175.510 -0.554 0.000 1.199 143 N CA -0.107 52.511 53.050 -0.720 0.000 0.879 143 N CB 0.458 38.205 38.487 -1.234 0.000 1.159 143 N HN 0.834 nan 8.380 nan 0.000 0.514 144 D N -0.301 119.731 120.400 -0.615 0.000 2.643 144 D HA 0.339 5.068 4.640 0.149 0.000 0.283 144 D C -1.429 174.364 176.300 -0.845 0.000 1.242 144 D CA -0.423 53.163 54.000 -0.690 0.000 0.863 144 D CB 1.342 42.035 40.800 -0.179 0.000 1.382 144 D HN 0.013 nan 8.370 nan 0.000 0.444 145 Y N -0.003 120.150 120.300 -0.244 0.000 2.360 145 Y HA 0.326 4.964 4.550 0.146 0.000 0.337 145 Y C 0.108 175.984 175.900 -0.041 0.000 1.039 145 Y CA -1.288 56.699 58.100 -0.187 0.000 1.109 145 Y CB 1.029 39.457 38.460 -0.052 0.000 1.201 145 Y HN 0.270 nan 8.280 nan 0.000 0.458 146 W N 3.585 124.842 121.300 -0.071 0.000 2.513 146 W HA 0.278 5.029 4.660 0.152 0.000 0.339 146 W C -0.423 176.209 176.519 0.189 0.000 1.257 146 W CA 0.184 57.604 57.345 0.125 0.000 1.280 146 W CB -0.284 29.251 29.460 0.124 0.000 1.214 146 W HN 0.537 nan 8.180 nan 0.000 0.567 147 A N 6.188 129.136 122.820 0.213 0.000 2.566 147 A HA 0.406 4.815 4.320 0.149 0.000 0.297 147 A C -0.159 177.436 177.584 0.018 0.000 1.059 147 A CA -0.729 51.344 52.037 0.059 0.000 0.691 147 A CB 1.015 20.098 19.000 0.138 0.000 1.282 147 A HN 0.559 nan 8.150 nan 0.000 0.401 148 L N 0.769 121.947 121.223 -0.074 0.000 2.313 148 L HA -0.062 4.367 4.340 0.149 0.000 0.214 148 L C 1.921 178.794 176.870 0.004 0.000 1.119 148 L CA 1.250 56.042 54.840 -0.080 0.000 0.809 148 L CB -0.358 41.627 42.059 -0.124 0.000 0.933 148 L HN 0.961 nan 8.230 nan 0.000 0.449 149 E N 0.349 120.570 120.200 0.035 0.000 2.401 149 E HA -0.172 4.267 4.350 0.149 0.000 0.199 149 E C 1.779 178.441 176.600 0.103 0.000 1.023 149 E CA 0.775 57.211 56.400 0.059 0.000 0.859 149 E CB 0.019 29.755 29.700 0.060 0.000 0.780 149 E HN 0.529 nan 8.360 nan 0.000 0.523 150 L N -0.122 121.201 121.223 0.168 0.000 2.664 150 L HA 0.128 4.557 4.340 0.149 0.000 0.233 150 L C 2.079 179.149 176.870 0.333 0.000 1.113 150 L CA -0.023 54.963 54.840 0.243 0.000 0.896 150 L CB 0.188 42.455 42.059 0.347 0.000 1.163 150 L HN -0.109 nan 8.230 nan 0.000 0.497 151 K N 1.139 121.670 120.400 0.218 0.000 2.152 151 K HA -0.116 4.293 4.320 0.149 0.000 0.206 151 K C -0.773 175.897 176.600 0.117 0.000 1.048 151 K CA 1.295 57.597 56.287 0.025 0.000 0.933 151 K CB -0.656 31.710 32.500 -0.224 0.000 0.721 151 K HN 0.149 nan 8.250 nan 0.000 0.447 152 P HA -0.120 nan 4.420 nan 0.000 0.228 152 P C -0.147 177.217 177.300 0.107 0.000 1.151 152 P CA 1.215 64.370 63.100 0.091 0.000 0.770 152 P CB 0.191 31.928 31.700 0.061 0.000 0.786 153 K N -2.608 117.883 120.400 0.153 0.000 2.358 153 K HA 0.107 4.516 4.320 0.149 0.000 0.197 153 K C -0.009 176.591 176.600 -0.001 0.000 1.025 153 K CA -0.191 56.135 56.287 0.064 0.000 1.104 153 K CB 0.106 32.622 32.500 0.026 0.000 0.855 153 K HN 0.119 nan 8.250 nan 0.000 0.531 154 Y N 0.999 121.193 120.300 -0.177 0.000 2.301 154 Y HA 0.374 5.013 4.550 0.148 0.000 0.328 154 Y C 0.502 176.172 175.900 -0.384 0.000 1.242 154 Y CA -1.097 56.777 58.100 -0.377 0.000 1.323 154 Y CB 0.884 39.078 38.460 -0.443 0.000 1.266 154 Y HN -0.054 nan 8.280 nan 0.000 0.527 155 A N 2.592 125.162 122.820 -0.416 0.000 2.454 155 A HA 0.883 5.292 4.320 0.149 0.000 0.302 155 A C -1.785 175.422 177.584 -0.630 0.000 1.079 155 A CA -0.627 51.220 52.037 -0.316 0.000 0.731 155 A CB 0.930 19.866 19.000 -0.107 0.000 1.299 155 A HN 0.548 nan 8.150 nan 0.000 0.413 156 F N 0.017 119.954 119.950 -0.021 0.000 2.588 156 F HA 0.629 5.245 4.527 0.148 0.000 0.310 156 F C -0.095 175.715 175.800 0.018 0.000 1.082 156 F CA -0.758 57.184 58.000 -0.097 0.000 0.929 156 F CB 2.609 41.261 39.000 -0.580 0.000 1.254 156 F HN 0.481 nan 8.300 nan 0.000 0.455 157 V N -0.333 119.737 119.914 0.260 0.000 2.823 157 V HA 0.488 4.698 4.120 0.149 0.000 0.312 157 V C -0.540 175.726 176.094 0.288 0.000 1.072 157 V CA -1.087 61.349 62.300 0.226 0.000 0.937 157 V CB 1.698 33.579 31.823 0.097 0.000 1.013 157 V HN 0.808 nan 8.190 nan 0.000 0.430 158 N N 1.675 120.513 118.700 0.231 0.000 2.468 158 N HA 0.045 4.875 4.740 0.149 0.000 0.265 158 N C 1.009 176.541 175.510 0.036 0.000 1.199 158 N CA 0.226 53.382 53.050 0.176 0.000 0.928 158 N CB 0.883 39.428 38.487 0.098 0.000 1.059 158 N HN 0.995 nan 8.380 nan 0.000 0.467 159 Y N 2.969 123.289 120.300 0.034 0.000 2.315 159 Y HA -0.064 4.575 4.550 0.149 0.000 0.288 159 Y C 1.509 177.483 175.900 0.123 0.000 1.154 159 Y CA 1.333 59.486 58.100 0.088 0.000 1.229 159 Y CB -0.150 38.205 38.460 -0.175 0.000 0.980 159 Y HN 0.478 nan 8.280 nan 0.000 0.540 160 A N 0.133 122.376 122.820 -0.961 0.000 2.387 160 A HA 0.079 4.488 4.320 0.149 0.000 0.234 160 A C 0.153 177.417 177.584 -0.534 0.000 1.253 160 A CA 0.070 51.652 52.037 -0.758 0.000 0.894 160 A CB -0.477 17.923 19.000 -1.000 0.000 0.963 160 A HN 0.423 nan 8.150 nan 0.000 0.508 161 D N 1.448 121.392 120.400 -0.760 0.000 2.426 161 D HA 0.058 4.787 4.640 0.149 0.000 0.261 161 D C -1.416 174.625 176.300 -0.431 0.000 1.245 161 D CA -1.523 51.832 54.000 -1.075 0.000 0.917 161 D CB 1.052 41.194 40.800 -1.098 0.000 1.123 161 D HN 0.150 nan 8.370 nan 0.000 0.508 162 P HA -0.076 nan 4.420 nan 0.000 0.237 162 P C 0.943 178.192 177.300 -0.086 0.000 1.178 162 P CA 0.505 63.539 63.100 -0.109 0.000 0.766 162 P CB 0.041 31.721 31.700 -0.035 0.000 0.876 163 S N -1.300 114.345 115.700 -0.092 0.000 2.527 163 S HA 0.057 4.616 4.470 0.149 0.000 0.222 163 S C 0.888 175.441 174.600 -0.078 0.000 0.985 163 S CA -0.227 57.940 58.200 -0.055 0.000 0.921 163 S CB -1.085 62.109 63.200 -0.011 0.000 0.772 163 S HN 0.028 nan 8.310 nan 0.000 0.529 164 L N 2.423 123.572 121.223 -0.122 0.000 2.456 164 L HA 0.202 4.631 4.340 0.149 0.000 0.272 164 L C 0.561 177.359 176.870 -0.120 0.000 1.189 164 L CA -0.194 54.571 54.840 -0.126 0.000 0.846 164 L CB 0.185 42.156 42.059 -0.147 0.000 1.111 164 L HN 0.132 nan 8.230 nan 0.000 0.475 165 D N 4.641 124.974 120.400 -0.111 0.000 2.845 165 D HA 0.280 5.009 4.640 0.149 0.000 0.235 165 D C -0.432 175.780 176.300 -0.147 0.000 1.158 165 D CA -0.058 53.881 54.000 -0.103 0.000 0.990 165 D CB -0.319 40.440 40.800 -0.069 0.000 1.094 165 D HN 0.356 nan 8.370 nan 0.000 0.486 166 I N -2.597 117.850 120.570 -0.206 0.000 2.994 166 I HA 0.664 4.924 4.170 0.149 0.000 0.306 166 I C -1.137 174.776 176.117 -0.339 0.000 1.195 166 I CA -1.239 59.860 61.300 -0.334 0.000 1.001 166 I CB 2.192 39.888 38.000 -0.507 0.000 1.244 166 I HN -0.356 nan 8.210 nan 0.000 0.437 167 K N 3.260 123.416 120.400 -0.407 0.000 2.507 167 K HA 0.502 4.911 4.320 0.149 0.000 0.251 167 K C -1.995 174.399 176.600 -0.344 0.000 0.943 167 K CA -0.103 56.015 56.287 -0.282 0.000 0.794 167 K CB 1.547 33.959 32.500 -0.148 0.000 1.188 167 K HN 0.608 nan 8.250 nan 0.000 0.428 168 W N 1.503 122.769 121.300 -0.057 0.000 2.359 168 W HA 0.226 4.974 4.660 0.147 0.000 0.344 168 W C 1.574 178.064 176.519 -0.048 0.000 1.170 168 W CA -0.390 56.922 57.345 -0.055 0.000 1.296 168 W CB 0.850 30.293 29.460 -0.029 0.000 1.197 168 W HN 0.680 nan 8.180 nan 0.000 0.618 169 E N 0.616 120.956 120.200 0.234 0.000 2.072 169 E HA -0.193 4.246 4.350 0.149 0.000 0.191 169 E C 1.023 177.672 176.600 0.081 0.000 0.985 169 E CA 1.577 58.041 56.400 0.107 0.000 0.801 169 E CB -0.028 29.718 29.700 0.077 0.000 0.750 169 E HN 0.491 nan 8.360 nan 0.000 0.452 170 N N -0.862 117.887 118.700 0.082 0.000 2.232 170 N HA 0.047 4.876 4.740 0.149 0.000 0.240 170 N C 0.852 176.379 175.510 0.027 0.000 1.307 170 N CA -0.003 53.067 53.050 0.034 0.000 0.859 170 N CB 0.312 38.795 38.487 -0.006 0.000 1.260 170 N HN 0.062 nan 8.380 nan 0.000 0.501 171 L N 1.535 122.801 121.223 0.071 0.000 2.518 171 L HA -0.435 3.994 4.340 0.149 0.000 0.226 171 L C 1.958 178.841 176.870 0.022 0.000 1.142 171 L CA 2.393 57.270 54.840 0.063 0.000 0.847 171 L CB -0.826 41.298 42.059 0.109 0.000 0.966 171 L HN 0.474 nan 8.230 nan 0.000 0.440 172 E N -0.540 119.669 120.200 0.014 0.000 2.097 172 E HA -0.243 4.196 4.350 0.149 0.000 0.196 172 E C 1.434 178.020 176.600 -0.024 0.000 1.000 172 E CA 1.908 58.306 56.400 -0.002 0.000 0.804 172 E CB -0.019 29.679 29.700 -0.003 0.000 0.740 172 E HN 0.629 nan 8.360 nan 0.000 0.454 173 E N -0.383 119.793 120.200 -0.040 0.000 2.501 173 E HA 0.207 4.646 4.350 0.149 0.000 0.200 173 E C -0.448 176.090 176.600 -0.104 0.000 1.016 173 E CA -0.221 56.142 56.400 -0.063 0.000 0.921 173 E CB 0.959 30.624 29.700 -0.058 0.000 1.034 173 E HN 0.192 nan 8.360 nan 0.000 0.468 174 A N 1.878 124.622 122.820 -0.128 0.000 2.511 174 A HA 0.003 4.412 4.320 0.149 0.000 0.242 174 A C 0.088 177.535 177.584 -0.229 0.000 1.069 174 A CA 0.297 52.197 52.037 -0.229 0.000 0.763 174 A CB 0.162 18.968 19.000 -0.324 0.000 1.001 174 A HN 0.119 nan 8.150 nan 0.000 0.498 175 E N 1.442 121.484 120.200 -0.263 0.000 2.055 175 E HA 0.457 4.896 4.350 0.149 0.000 0.274 175 E C -1.156 175.259 176.600 -0.307 0.000 0.949 175 E CA -0.358 55.904 56.400 -0.231 0.000 0.775 175 E CB 1.422 31.009 29.700 -0.188 0.000 1.097 175 E HN 0.403 nan 8.360 nan 0.000 0.404 176 V N 2.254 121.989 119.914 -0.300 0.000 2.735 176 V HA 0.239 4.449 4.120 0.149 0.000 0.310 176 V C 0.313 176.265 176.094 -0.237 0.000 1.061 176 V CA -1.008 61.068 62.300 -0.373 0.000 0.913 176 V CB 1.976 33.480 31.823 -0.533 0.000 1.005 176 V HN 0.760 nan 8.190 nan 0.000 0.428 177 S N 1.934 117.506 115.700 -0.214 0.000 2.576 177 S HA 0.146 4.705 4.470 0.149 0.000 0.272 177 S C 0.889 175.409 174.600 -0.134 0.000 1.352 177 S CA -0.062 58.054 58.200 -0.140 0.000 1.021 177 S CB 0.675 63.812 63.200 -0.104 0.000 0.887 177 S HN 0.766 nan 8.310 nan 0.000 0.542 178 E N 1.521 121.661 120.200 -0.100 0.000 2.070 178 E HA -0.199 4.241 4.350 0.149 0.000 0.197 178 E C 2.396 178.915 176.600 -0.135 0.000 1.004 178 E CA 1.481 57.826 56.400 -0.093 0.000 0.805 178 E CB -0.550 29.110 29.700 -0.067 0.000 0.744 178 E HN 0.832 nan 8.360 nan 0.000 0.451 179 A N 1.550 124.278 122.820 -0.153 0.000 1.883 179 A HA -0.248 4.161 4.320 0.149 0.000 0.217 179 A C 1.740 179.003 177.584 -0.535 0.000 1.186 179 A CA 1.960 53.853 52.037 -0.241 0.000 0.624 179 A CB -0.461 18.449 19.000 -0.151 0.000 0.822 179 A HN 0.118 nan 8.150 nan 0.000 0.444 180 D N -0.317 119.848 120.400 -0.392 0.000 2.178 180 D HA -0.094 4.635 4.640 0.149 0.000 0.202 180 D C 1.859 178.022 176.300 -0.227 0.000 0.974 180 D CA 0.892 54.641 54.000 -0.419 0.000 0.841 180 D CB -0.260 40.420 40.800 -0.201 0.000 0.953 180 D HN 0.437 nan 8.370 nan 0.000 0.478 181 E N 0.469 120.599 120.200 -0.118 0.000 2.204 181 E HA -0.095 4.344 4.350 0.149 0.000 0.195 181 E C 1.033 177.637 176.600 0.006 0.000 0.990 181 E CA 0.646 57.072 56.400 0.044 0.000 0.821 181 E CB -0.057 29.650 29.700 0.011 0.000 0.750 181 E HN 0.290 nan 8.360 nan 0.000 0.477 182 N N 0.342 118.971 118.700 -0.117 0.000 2.230 182 N HA -0.013 4.816 4.740 0.149 0.000 0.202 182 N C -0.103 175.428 175.510 0.035 0.000 1.119 182 N CA 0.056 53.077 53.050 -0.049 0.000 0.851 182 N CB 0.270 38.714 38.487 -0.071 0.000 0.990 182 N HN 0.164 nan 8.380 nan 0.000 0.497 183 H N 1.354 120.482 119.070 0.097 0.000 2.690 183 H HA 0.170 4.815 4.556 0.148 0.000 0.365 183 H C -1.785 173.670 175.328 0.212 0.000 1.142 183 H CA -1.463 54.660 56.048 0.125 0.000 1.417 183 H CB -0.129 29.747 29.762 0.189 0.000 1.446 183 H HN 0.082 nan 8.280 nan 0.000 0.599 184 P HA -0.028 nan 4.420 nan 0.000 0.269 184 P C -0.107 177.452 177.300 0.431 0.000 1.209 184 P CA -0.006 63.287 63.100 0.322 0.000 0.776 184 P CB 0.411 32.255 31.700 0.240 0.000 0.876 185 F N 1.270 121.276 119.950 0.093 0.000 2.496 185 F HA 0.015 4.631 4.527 0.149 0.000 0.344 185 F C 2.018 177.875 175.800 0.096 0.000 1.155 185 F CA -0.388 57.657 58.000 0.075 0.000 1.302 185 F CB -0.530 38.497 39.000 0.045 0.000 1.159 185 F HN 0.175 nan 8.300 nan 0.000 0.595 186 L N 2.287 123.609 121.223 0.164 0.000 2.129 186 L HA -0.226 4.203 4.340 0.149 0.000 0.212 186 L C 2.374 179.388 176.870 0.239 0.000 1.087 186 L CA 1.851 56.782 54.840 0.151 0.000 0.757 186 L CB -0.757 41.325 42.059 0.038 0.000 0.896 186 L HN 0.683 nan 8.230 nan 0.000 0.434 187 K N -0.784 119.748 120.400 0.220 0.000 2.103 187 K HA -0.183 4.226 4.320 0.149 0.000 0.207 187 K C 0.678 177.374 176.600 0.160 0.000 1.048 187 K CA 1.755 58.153 56.287 0.185 0.000 0.930 187 K CB -0.063 32.532 32.500 0.158 0.000 0.716 187 K HN 0.440 nan 8.250 nan 0.000 0.444 188 D N 0.320 120.825 120.400 0.175 0.000 2.368 188 D HA 0.049 4.779 4.640 0.149 0.000 0.218 188 D C -0.406 175.984 176.300 0.150 0.000 1.112 188 D CA 0.034 54.117 54.000 0.138 0.000 0.834 188 D CB 0.586 41.460 40.800 0.124 0.000 0.953 188 D HN -0.091 nan 8.370 nan 0.000 0.505 189 V N 1.229 121.259 119.914 0.194 0.000 2.465 189 V HA 0.108 4.317 4.120 0.149 0.000 0.279 189 V C 0.527 176.711 176.094 0.150 0.000 1.045 189 V CA -0.886 61.536 62.300 0.203 0.000 0.938 189 V CB 1.955 33.944 31.823 0.277 0.000 0.986 189 V HN -0.111 nan 8.190 nan 0.000 0.467 190 K N 6.575 127.032 120.400 0.095 0.000 2.285 190 K HA 0.342 4.751 4.320 0.149 0.000 0.286 190 K C -2.414 174.196 176.600 0.017 0.000 1.072 190 K CA -1.530 54.769 56.287 0.019 0.000 0.913 190 K CB 0.844 33.356 32.500 0.021 0.000 1.067 190 K HN 0.391 nan 8.250 nan 0.000 0.479 191 P HA -0.069 nan 4.420 nan 0.000 0.264 191 P C -0.733 176.568 177.300 0.001 0.000 1.183 191 P CA 0.138 63.193 63.100 -0.076 0.000 0.763 191 P CB 0.402 31.872 31.700 -0.384 0.000 0.807 192 L N 3.739 124.998 121.223 0.059 0.000 2.410 192 L HA 0.196 4.625 4.340 0.149 0.000 0.273 192 L C 1.219 178.095 176.870 0.011 0.000 1.144 192 L CA -0.152 54.702 54.840 0.022 0.000 0.863 192 L CB 0.174 42.240 42.059 0.011 0.000 1.140 192 L HN 0.324 nan 8.230 nan 0.000 0.463 193 R N 1.929 122.428 120.500 -0.002 0.000 2.553 193 R HA 0.241 4.670 4.340 0.149 0.000 0.263 193 R C 1.021 177.321 176.300 -0.000 0.000 1.066 193 R CA -0.601 55.496 56.100 -0.004 0.000 1.135 193 R CB 0.569 30.865 30.300 -0.008 0.000 1.148 193 R HN 0.374 nan 8.270 nan 0.000 0.558 194 K N 1.583 121.985 120.400 0.002 0.000 2.103 194 K HA -0.215 4.194 4.320 0.149 0.000 0.207 194 K C 1.532 178.134 176.600 0.004 0.000 1.048 194 K CA 1.855 58.145 56.287 0.004 0.000 0.930 194 K CB 0.062 32.565 32.500 0.006 0.000 0.716 194 K HN 0.680 nan 8.250 nan 0.000 0.444 195 E N 1.186 121.388 120.200 0.003 0.000 2.160 195 E HA -0.229 4.210 4.350 0.149 0.000 0.195 195 E C 0.767 177.370 176.600 0.004 0.000 0.991 195 E CA 1.343 57.747 56.400 0.005 0.000 0.810 195 E CB -0.255 29.449 29.700 0.006 0.000 0.742 195 E HN 0.303 nan 8.360 nan 0.000 0.466 196 D N 0.903 121.302 120.400 -0.001 0.000 2.349 196 D HA 0.120 4.849 4.640 0.149 0.000 0.224 196 D C 0.744 177.030 176.300 -0.023 0.000 1.029 196 D CA 0.137 54.131 54.000 -0.009 0.000 0.879 196 D CB 0.230 41.021 40.800 -0.014 0.000 0.906 196 D HN 0.041 nan 8.370 nan 0.000 0.528 197 L N 0.000 121.215 121.223 -0.014 0.000 2.949 197 L HA 0.000 4.429 4.340 0.149 0.000 0.249 197 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 197 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502