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 1x9i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 Q N 0.216 120.002 119.800 -0.022 0.000 2.124 3 Q HA 0.005 4.346 4.340 0.003 0.000 0.202 3 Q C 1.743 177.706 176.000 -0.062 0.000 0.977 3 Q CA 2.074 57.858 55.803 -0.032 0.000 0.850 3 Q CB -0.434 28.284 28.738 -0.032 0.000 0.901 3 Q HN 0.726 nan 8.270 nan 0.000 0.429 4 L N -0.352 120.828 121.223 -0.072 0.000 2.017 4 L HA -0.106 4.235 4.340 0.003 0.000 0.208 4 L C 2.023 178.837 176.870 -0.094 0.000 1.073 4 L CA 1.702 56.466 54.840 -0.125 0.000 0.745 4 L CB -1.003 41.008 42.059 -0.080 0.000 0.894 4 L HN 0.451 nan 8.230 nan 0.000 0.432 5 L N -0.522 120.705 121.223 0.007 0.000 2.012 5 L HA -0.238 4.103 4.340 0.003 0.000 0.210 5 L C 2.545 179.426 176.870 0.017 0.000 1.073 5 L CA 2.041 56.917 54.840 0.059 0.000 0.748 5 L CB -0.954 41.114 42.059 0.015 0.000 0.891 5 L HN 0.468 nan 8.230 nan 0.000 0.431 6 Q N -0.259 119.536 119.800 -0.008 0.000 2.096 6 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 6 Q C 1.899 177.901 176.000 0.004 0.000 0.982 6 Q CA 2.112 57.917 55.803 0.003 0.000 0.850 6 Q CB -0.429 28.313 28.738 0.008 0.000 0.901 6 Q HN 0.581 nan 8.270 nan 0.000 0.422 7 D N -1.121 119.245 120.400 -0.058 0.000 2.092 7 D HA -0.184 4.457 4.640 0.003 0.000 0.193 7 D C 1.762 178.027 176.300 -0.059 0.000 0.994 7 D CA 1.397 55.358 54.000 -0.066 0.000 0.828 7 D CB -0.432 40.246 40.800 -0.204 0.000 0.963 7 D HN 0.418 nan 8.370 nan 0.000 0.450 8 Y N 0.741 120.910 120.300 -0.218 0.000 2.128 8 Y HA -0.143 4.408 4.550 0.002 0.000 0.284 8 Y C 2.566 178.221 175.900 -0.408 0.000 1.154 8 Y CA 0.529 58.226 58.100 -0.672 0.000 1.149 8 Y CB -0.323 37.744 38.460 -0.655 0.000 0.976 8 Y HN -0.054 nan 8.280 nan 0.000 0.505 9 L N -0.128 121.078 121.223 -0.029 0.000 2.127 9 L HA -0.253 4.089 4.340 0.003 0.000 0.211 9 L C 1.284 178.209 176.870 0.091 0.000 1.089 9 L CA 1.061 55.905 54.840 0.007 0.000 0.757 9 L CB -0.434 41.632 42.059 0.011 0.000 0.899 9 L HN 0.290 nan 8.230 nan 0.000 0.434 10 N N -1.464 117.330 118.700 0.157 0.000 2.383 10 N HA -0.093 4.648 4.740 0.003 0.000 0.192 10 N C 1.216 176.978 175.510 0.418 0.000 1.141 10 N CA 0.176 53.377 53.050 0.251 0.000 0.851 10 N CB -0.027 38.627 38.487 0.279 0.000 0.976 10 N HN 0.307 nan 8.380 nan 0.000 0.465 11 W N 2.322 123.715 121.300 0.156 0.000 2.321 11 W HA -0.185 4.476 4.660 0.002 0.000 0.306 11 W C 2.104 178.728 176.519 0.175 0.000 1.217 11 W CA 1.177 58.628 57.345 0.176 0.000 1.257 11 W CB -0.573 28.969 29.460 0.137 0.000 1.145 11 W HN 0.397 nan 8.180 nan 0.000 0.509 12 E N -0.669 119.731 120.200 0.333 0.000 2.265 12 E HA -0.208 4.144 4.350 0.003 0.000 0.196 12 E C 1.450 178.112 176.600 0.102 0.000 0.996 12 E CA 1.397 57.911 56.400 0.190 0.000 0.832 12 E CB -0.725 29.061 29.700 0.143 0.000 0.756 12 E HN 0.156 nan 8.360 nan 0.000 0.491 13 N N -0.097 118.651 118.700 0.080 0.000 2.512 13 N HA -0.083 4.659 4.740 0.003 0.000 0.183 13 N C 0.075 175.364 175.510 -0.368 0.000 1.073 13 N CA 0.806 53.770 53.050 -0.142 0.000 0.911 13 N CB 0.005 38.363 38.487 -0.214 0.000 0.964 13 N HN 0.400 nan 8.380 nan 0.000 0.447 14 Y N 0.104 120.424 120.300 0.034 0.000 2.636 14 Y HA 0.391 4.943 4.550 0.003 0.000 0.260 14 Y C 0.385 176.269 175.900 -0.026 0.000 1.177 14 Y CA -0.563 57.533 58.100 -0.007 0.000 1.209 14 Y CB 0.286 38.723 38.460 -0.038 0.000 1.166 14 Y HN -0.139 nan 8.280 nan 0.000 0.531 15 I N 2.259 122.874 120.570 0.074 0.000 2.587 15 I HA -0.043 4.128 4.170 0.003 0.000 0.284 15 I C -0.169 175.987 176.117 0.066 0.000 1.134 15 I CA 0.317 61.652 61.300 0.059 0.000 1.410 15 I CB 0.365 38.396 38.000 0.051 0.000 1.392 15 I HN 0.031 nan 8.210 nan 0.000 0.545 16 L N 7.557 128.845 121.223 0.107 0.000 2.349 16 L HA 0.288 4.629 4.340 0.003 0.000 0.275 16 L C 1.303 178.285 176.870 0.186 0.000 1.115 16 L CA -0.587 54.321 54.840 0.114 0.000 0.820 16 L CB 0.776 42.914 42.059 0.131 0.000 1.135 16 L HN 0.602 nan 8.230 nan 0.000 0.445 17 R N 2.579 123.108 120.500 0.048 0.000 2.254 17 R HA 0.152 4.494 4.340 0.003 0.000 0.195 17 R C 0.135 176.300 176.300 -0.226 0.000 0.957 17 R CA 0.326 56.445 56.100 0.032 0.000 1.024 17 R CB 0.073 30.370 30.300 -0.006 0.000 0.952 17 R HN 0.706 nan 8.270 nan 0.000 0.484 18 R N -1.251 118.993 120.500 -0.428 0.000 2.712 18 R HA 0.501 4.843 4.340 0.003 0.000 0.272 18 R C -0.970 175.092 176.300 -0.397 0.000 1.032 18 R CA -0.876 54.865 56.100 -0.599 0.000 0.874 18 R CB 1.266 31.410 30.300 -0.260 0.000 1.256 18 R HN -0.136 nan 8.270 nan 0.000 0.468 19 V N -2.309 117.450 119.914 -0.259 0.000 3.130 19 V HA 0.694 4.816 4.120 0.003 0.000 0.310 19 V C -1.402 174.710 176.094 0.031 0.000 1.158 19 V CA -0.804 61.483 62.300 -0.022 0.000 1.029 19 V CB 2.457 34.357 31.823 0.129 0.000 1.057 19 V HN 0.832 nan 8.190 nan 0.000 0.436 20 D N 2.136 122.588 120.400 0.087 0.000 2.787 20 D HA 0.721 5.362 4.640 0.003 0.000 0.246 20 D C -1.289 175.107 176.300 0.160 0.000 1.150 20 D CA 0.254 54.268 54.000 0.022 0.000 0.864 20 D CB 2.379 43.164 40.800 -0.025 0.000 1.481 20 D HN 0.758 nan 8.370 nan 0.000 0.509 21 F N -0.545 119.393 119.950 -0.019 0.000 2.665 21 F HA 0.546 5.075 4.527 0.003 0.000 0.308 21 F C -2.887 172.909 175.800 -0.006 0.000 1.112 21 F CA -2.003 55.987 58.000 -0.016 0.000 0.972 21 F CB 0.746 39.737 39.000 -0.015 0.000 1.295 21 F HN -0.079 nan 8.300 nan 0.000 0.440 22 P HA 0.177 nan 4.420 nan 0.000 0.271 22 P C 0.380 177.754 177.300 0.123 0.000 1.218 22 P CA -0.233 62.890 63.100 0.038 0.000 0.780 22 P CB 1.343 33.093 31.700 0.082 0.000 0.901 23 T N -2.441 112.137 114.554 0.040 0.000 3.107 23 T HA 0.223 4.575 4.350 0.003 0.000 0.249 23 T C 0.590 175.384 174.700 0.157 0.000 1.096 23 T CA -0.033 62.128 62.100 0.102 0.000 1.012 23 T CB -0.472 68.393 68.868 -0.004 0.000 0.977 23 T HN 0.593 nan 8.240 nan 0.000 0.527 24 S N 0.226 116.037 115.700 0.185 0.000 2.596 24 S HA 0.748 5.220 4.470 0.003 0.000 0.270 24 S C -1.398 173.390 174.600 0.314 0.000 1.155 24 S CA -1.197 57.122 58.200 0.199 0.000 0.827 24 S CB 1.624 64.860 63.200 0.061 0.000 1.130 24 S HN 0.716 nan 8.310 nan 0.000 0.467 25 Y N -2.267 118.049 120.300 0.027 0.000 2.713 25 Y HA 0.774 5.325 4.550 0.003 0.000 0.335 25 Y C -1.909 174.000 175.900 0.014 0.000 1.222 25 Y CA -1.608 56.506 58.100 0.023 0.000 1.061 25 Y CB 0.689 39.168 38.460 0.031 0.000 1.314 25 Y HN 0.545 nan 8.280 nan 0.000 0.453 26 V N 2.372 122.340 119.914 0.089 0.000 2.417 26 V HA 0.557 4.679 4.120 0.003 0.000 0.291 26 V C -0.753 175.358 176.094 0.028 0.000 1.024 26 V CA -0.830 61.463 62.300 -0.013 0.000 0.861 26 V CB 1.372 33.204 31.823 0.015 0.000 0.985 26 V HN 0.641 nan 8.190 nan 0.000 0.436 27 V N 4.139 124.025 119.914 -0.047 0.000 2.304 27 V HA 0.383 4.505 4.120 0.003 0.000 0.278 27 V C 0.241 176.325 176.094 -0.017 0.000 1.018 27 V CA -0.558 61.743 62.300 0.001 0.000 0.814 27 V CB 0.656 32.473 31.823 -0.011 0.000 1.021 27 V HN 1.071 nan 8.190 nan 0.000 0.440 28 E N 3.847 124.048 120.200 0.001 0.000 2.230 28 E HA -0.282 4.069 4.350 0.003 0.000 0.206 28 E C 1.334 177.924 176.600 -0.016 0.000 1.309 28 E CA 0.581 56.977 56.400 -0.006 0.000 0.697 28 E CB -1.175 28.520 29.700 -0.010 0.000 1.146 28 E HN 1.399 nan 8.360 nan 0.000 0.363 29 G N -0.025 108.766 108.800 -0.015 0.000 2.284 29 G HA2 -0.380 3.581 3.960 0.003 0.000 0.261 29 G HA3 -0.380 3.581 3.960 0.003 0.000 0.261 29 G C 0.102 174.982 174.900 -0.034 0.000 0.997 29 G CA 0.745 45.833 45.100 -0.020 0.000 0.621 29 G HN 0.432 nan 8.290 nan 0.000 0.534 30 E N 0.116 120.287 120.200 -0.048 0.000 2.249 30 E HA 0.500 4.852 4.350 0.003 0.000 0.280 30 E C -0.084 176.454 176.600 -0.103 0.000 1.016 30 E CA -0.737 55.623 56.400 -0.067 0.000 0.830 30 E CB 2.320 31.977 29.700 -0.071 0.000 1.081 30 E HN 0.090 nan 8.360 nan 0.000 0.395 31 V N 3.591 123.443 119.914 -0.103 0.000 2.461 31 V HA 0.100 4.221 4.120 0.003 0.000 0.275 31 V C 0.026 175.997 176.094 -0.205 0.000 1.047 31 V CA -0.443 61.774 62.300 -0.138 0.000 0.955 31 V CB 1.196 32.969 31.823 -0.084 0.000 0.988 31 V HN 0.387 nan 8.190 nan 0.000 0.471 32 V N 6.646 126.329 119.914 -0.384 0.000 2.435 32 V HA 0.503 4.625 4.120 0.003 0.000 0.290 32 V C 0.212 176.123 176.094 -0.304 0.000 1.030 32 V CA -0.792 61.237 62.300 -0.451 0.000 0.881 32 V CB 1.564 32.858 31.823 -0.881 0.000 0.983 32 V HN 0.793 nan 8.190 nan 0.000 0.445 33 R N 4.268 124.700 120.500 -0.112 0.000 2.393 33 R HA 0.537 4.878 4.340 0.003 0.000 0.310 33 R C -0.943 175.402 176.300 0.075 0.000 0.968 33 R CA -0.899 55.202 56.100 0.001 0.000 0.867 33 R CB 1.694 31.989 30.300 -0.009 0.000 1.124 33 R HN 0.485 nan 8.270 nan 0.000 0.450 34 I N 3.896 124.556 120.570 0.150 0.000 2.406 34 I HA 0.107 4.279 4.170 0.003 0.000 0.293 34 I C 0.294 176.457 176.117 0.077 0.000 1.101 34 I CA 0.566 61.965 61.300 0.164 0.000 1.334 34 I CB 0.024 38.180 38.000 0.260 0.000 1.421 34 I HN 0.480 nan 8.210 nan 0.000 0.513 35 E N 3.929 124.146 120.200 0.028 0.000 2.343 35 E HA 0.576 4.928 4.350 0.003 0.000 0.270 35 E C -0.592 175.928 176.600 -0.133 0.000 0.895 35 E CA -0.964 55.408 56.400 -0.046 0.000 0.767 35 E CB 2.550 32.232 29.700 -0.031 0.000 1.248 35 E HN 0.538 nan 8.360 nan 0.000 0.440 36 A N 2.984 125.627 122.820 -0.295 0.000 2.540 36 A HA 0.336 4.658 4.320 0.003 0.000 0.239 36 A C -0.051 177.418 177.584 -0.191 0.000 1.061 36 A CA 0.319 51.997 52.037 -0.598 0.000 0.758 36 A CB -0.045 18.527 19.000 -0.713 0.000 0.991 36 A HN 0.392 nan 8.150 nan 0.000 0.502 37 M N 2.682 122.284 119.600 0.004 0.000 2.518 37 M HA 0.324 4.806 4.480 0.003 0.000 0.300 37 M C -2.064 174.399 176.300 0.271 0.000 1.175 37 M CA -2.207 53.185 55.300 0.153 0.000 0.890 37 M CB 1.225 33.928 32.600 0.171 0.000 1.710 37 M HN 0.279 nan 8.290 nan 0.000 0.453 38 P HA -0.077 nan 4.420 nan 0.000 0.218 38 P C -0.235 177.142 177.300 0.129 0.000 1.148 38 P CA 1.371 64.570 63.100 0.164 0.000 0.822 38 P CB 0.262 32.031 31.700 0.115 0.000 0.784 39 R N -0.341 120.234 120.500 0.125 0.000 2.338 39 R HA 0.482 4.823 4.340 0.003 0.000 0.317 39 R C -0.848 175.478 176.300 0.042 0.000 0.968 39 R CA -0.613 55.493 56.100 0.010 0.000 0.849 39 R CB 0.650 30.953 30.300 0.005 0.000 1.128 39 R HN -0.069 nan 8.270 nan 0.000 0.448 40 L N 4.471 125.648 121.223 -0.077 0.000 2.294 40 L HA 0.450 4.792 4.340 0.003 0.000 0.283 40 L C -1.532 175.242 176.870 -0.160 0.000 1.015 40 L CA -0.497 54.353 54.840 0.017 0.000 0.831 40 L CB 0.434 42.519 42.059 0.043 0.000 1.217 40 L HN 0.523 nan 8.230 nan 0.000 0.420 41 Y N 5.555 125.912 120.300 0.095 0.000 2.308 41 Y HA 0.580 5.132 4.550 0.003 0.000 0.329 41 Y C 0.109 176.043 175.900 0.056 0.000 1.111 41 Y CA -0.306 57.834 58.100 0.066 0.000 1.179 41 Y CB 1.176 39.678 38.460 0.071 0.000 1.201 41 Y HN 0.398 nan 8.280 nan 0.000 0.483 42 I N 3.325 123.982 120.570 0.144 0.000 2.439 42 I HA 0.320 4.491 4.170 0.003 0.000 0.285 42 I C -0.574 175.583 176.117 0.067 0.000 1.021 42 I CA -0.642 60.712 61.300 0.091 0.000 1.091 42 I CB 1.568 39.600 38.000 0.054 0.000 1.242 42 I HN 0.585 nan 8.210 nan 0.000 0.439 43 S N 4.237 119.969 115.700 0.053 0.000 2.638 43 S HA 1.002 5.474 4.470 0.003 0.000 0.298 43 S C -0.129 174.464 174.600 -0.011 0.000 1.111 43 S CA -0.525 57.684 58.200 0.016 0.000 1.027 43 S CB 2.277 65.484 63.200 0.013 0.000 1.064 43 S HN 1.107 nan 8.310 nan 0.000 0.525 44 G N 1.055 109.830 108.800 -0.041 0.000 2.352 44 G HA2 0.385 4.346 3.960 0.003 0.000 0.305 44 G HA3 0.385 4.346 3.960 0.003 0.000 0.305 44 G C -1.589 173.268 174.900 -0.072 0.000 1.537 44 G CA -1.024 44.045 45.100 -0.050 0.000 0.959 44 G HN 0.623 nan 8.290 nan 0.000 0.668 45 M N 0.945 120.499 119.600 -0.077 0.000 2.508 45 M HA 0.731 5.212 4.480 0.003 0.000 0.327 45 M C 1.265 177.529 176.300 -0.059 0.000 1.160 45 M CA 0.306 55.553 55.300 -0.088 0.000 0.980 45 M CB 0.400 32.929 32.600 -0.118 0.000 1.693 45 M HN 2.362 nan 8.290 nan 0.000 0.452 46 G N 2.162 110.929 108.800 -0.054 0.000 2.622 46 G HA2 -0.303 3.659 3.960 0.003 0.000 0.307 46 G HA3 -0.303 3.659 3.960 0.003 0.000 0.307 46 G C 0.754 175.639 174.900 -0.025 0.000 1.226 46 G CA 0.551 45.630 45.100 -0.034 0.000 0.997 46 G HN 1.098 nan 8.290 nan 0.000 0.551 47 G N -0.578 108.205 108.800 -0.029 0.000 2.625 47 G HA2 0.224 4.185 3.960 0.003 0.000 0.214 47 G HA3 0.224 4.185 3.960 0.003 0.000 0.214 47 G C 1.839 176.724 174.900 -0.024 0.000 1.132 47 G CA 1.946 47.028 45.100 -0.031 0.000 0.782 47 G HN 0.904 nan 8.290 nan 0.000 0.538 48 S N -0.102 115.590 115.700 -0.013 0.000 2.475 48 S HA 0.094 4.566 4.470 0.003 0.000 0.224 48 S C 2.436 177.030 174.600 -0.011 0.000 1.042 48 S CA 0.531 58.732 58.200 0.003 0.000 0.935 48 S CB 0.078 63.289 63.200 0.018 0.000 0.801 48 S HN 0.432 nan 8.310 nan 0.000 0.509 49 G N 1.149 109.933 108.800 -0.027 0.000 2.471 49 G HA2 -0.121 3.841 3.960 0.003 0.000 0.219 49 G HA3 -0.121 3.841 3.960 0.003 0.000 0.219 49 G C 1.419 176.298 174.900 -0.035 0.000 1.125 49 G CA 0.692 45.769 45.100 -0.039 0.000 0.775 49 G HN 0.388 nan 8.290 nan 0.000 0.548 50 V N 0.607 120.509 119.914 -0.021 0.000 2.469 50 V HA -0.196 3.925 4.120 0.003 0.000 0.251 50 V C 2.847 178.932 176.094 -0.016 0.000 1.064 50 V CA 2.047 64.340 62.300 -0.012 0.000 1.066 50 V CB -0.225 31.605 31.823 0.011 0.000 0.667 50 V HN 0.216 nan 8.190 nan 0.000 0.461 51 V N 0.524 120.435 119.914 -0.005 0.000 2.295 51 V HA -0.219 3.903 4.120 0.003 0.000 0.246 51 V C 2.849 178.947 176.094 0.007 0.000 1.049 51 V CA 2.136 64.444 62.300 0.013 0.000 1.024 51 V CB -1.373 30.464 31.823 0.023 0.000 0.648 51 V HN 0.668 nan 8.190 nan 0.000 0.447 52 A N 0.030 122.846 122.820 -0.007 0.000 1.892 52 A HA -0.298 4.023 4.320 0.003 0.000 0.218 52 A C 2.006 179.557 177.584 -0.054 0.000 1.188 52 A CA 2.283 54.310 52.037 -0.016 0.000 0.631 52 A CB -0.743 18.244 19.000 -0.021 0.000 0.822 52 A HN 0.549 nan 8.150 nan 0.000 0.447 53 D N -0.083 120.273 120.400 -0.073 0.000 2.097 53 D HA -0.109 4.533 4.640 0.003 0.000 0.195 53 D C 1.962 178.168 176.300 -0.158 0.000 0.989 53 D CA 1.168 55.105 54.000 -0.106 0.000 0.827 53 D CB -0.336 40.411 40.800 -0.088 0.000 0.966 53 D HN 0.469 nan 8.370 nan 0.000 0.456 54 L N 0.438 121.562 121.223 -0.165 0.000 2.109 54 L HA -0.078 4.264 4.340 0.003 0.000 0.207 54 L C 2.365 178.971 176.870 -0.441 0.000 1.086 54 L CA 0.363 54.994 54.840 -0.348 0.000 0.760 54 L CB -0.151 41.762 42.059 -0.243 0.000 0.910 54 L HN 0.037 nan 8.230 nan 0.000 0.437 55 I N 0.024 120.531 120.570 -0.106 0.000 2.286 55 I HA -0.281 3.890 4.170 0.003 0.000 0.248 55 I C 2.695 178.712 176.117 -0.166 0.000 1.115 55 I CA 1.368 62.691 61.300 0.038 0.000 1.392 55 I CB -0.978 37.119 38.000 0.162 0.000 1.065 55 I HN 0.369 nan 8.210 nan 0.000 0.418 56 R N 1.111 121.509 120.500 -0.171 0.000 2.073 56 R HA -0.202 4.139 4.340 0.003 0.000 0.234 56 R C 1.902 178.036 176.300 -0.277 0.000 1.134 56 R CA 1.978 57.959 56.100 -0.199 0.000 0.952 56 R CB -0.094 30.119 30.300 -0.145 0.000 0.850 56 R HN 0.254 nan 8.270 nan 0.000 0.433 57 D N 0.012 120.216 120.400 -0.326 0.000 2.116 57 D HA -0.197 4.445 4.640 0.003 0.000 0.193 57 D C 1.764 177.844 176.300 -0.366 0.000 0.998 57 D CA 1.536 55.322 54.000 -0.357 0.000 0.836 57 D CB -0.450 40.080 40.800 -0.449 0.000 0.951 57 D HN 0.291 nan 8.370 nan 0.000 0.449 58 F N 1.173 120.953 119.950 -0.283 0.000 2.134 58 F HA -0.204 4.325 4.527 0.003 0.000 0.299 58 F C 2.759 178.059 175.800 -0.834 0.000 1.097 58 F CA 1.024 58.822 58.000 -0.336 0.000 1.264 58 F CB -0.378 38.462 39.000 -0.267 0.000 1.001 58 F HN -0.022 nan 8.300 nan 0.000 0.479 59 S N 0.677 115.792 115.700 -0.976 0.000 2.382 59 S HA -0.157 4.314 4.470 0.003 0.000 0.228 59 S C 1.755 176.096 174.600 -0.431 0.000 1.027 59 S CA 1.084 58.671 58.200 -1.022 0.000 0.991 59 S CB -0.848 62.053 63.200 -0.498 0.000 0.823 59 S HN 0.443 nan 8.310 nan 0.000 0.469 60 L N 0.615 121.654 121.223 -0.308 0.000 2.375 60 L HA 0.073 4.415 4.340 0.003 0.000 0.215 60 L C 2.577 179.319 176.870 -0.213 0.000 1.108 60 L CA 0.988 55.715 54.840 -0.189 0.000 0.830 60 L CB -0.694 41.285 42.059 -0.134 0.000 0.959 60 L HN 0.363 nan 8.230 nan 0.000 0.457 61 T N -1.612 112.755 114.554 -0.310 0.000 2.894 61 T HA -0.100 4.252 4.350 0.003 0.000 0.258 61 T C 0.958 175.298 174.700 -0.600 0.000 1.043 61 T CA 1.104 62.900 62.100 -0.507 0.000 1.141 61 T CB -0.149 68.316 68.868 -0.671 0.000 0.873 61 T HN 0.391 nan 8.240 nan 0.000 0.449 62 W N 1.556 122.811 121.300 -0.075 0.000 3.239 62 W HA 0.407 5.069 4.660 0.003 0.000 0.368 62 W C 0.589 177.184 176.519 0.127 0.000 1.154 62 W CA -0.804 56.568 57.345 0.045 0.000 1.860 62 W CB -0.318 29.228 29.460 0.144 0.000 1.094 62 W HN 0.140 nan 8.180 nan 0.000 0.643 63 N N 0.175 118.967 118.700 0.153 0.000 2.725 63 N HA -0.194 4.548 4.740 0.003 0.000 0.251 63 N C -0.589 175.115 175.510 0.324 0.000 1.031 63 N CA 0.496 53.647 53.050 0.168 0.000 0.720 63 N CB -1.129 37.440 38.487 0.137 0.000 0.930 63 N HN 0.046 nan 8.380 nan 0.000 0.543 64 W N 0.448 121.803 121.300 0.091 0.000 2.158 64 W HA 0.185 4.847 4.660 0.003 0.000 0.339 64 W C 1.921 178.451 176.519 0.019 0.000 1.294 64 W CA -0.394 56.981 57.345 0.050 0.000 1.231 64 W CB 0.119 29.590 29.460 0.018 0.000 1.143 64 W HN 0.267 nan 8.180 nan 0.000 0.571 65 E N 1.623 121.962 120.200 0.230 0.000 2.204 65 E HA -0.120 4.232 4.350 0.003 0.000 0.195 65 E C 0.453 177.126 176.600 0.122 0.000 0.990 65 E CA 0.564 57.050 56.400 0.143 0.000 0.821 65 E CB -0.097 29.669 29.700 0.110 0.000 0.750 65 E HN 0.121 nan 8.360 nan 0.000 0.477 66 V N 1.308 121.286 119.914 0.107 0.000 2.686 66 V HA 0.067 4.189 4.120 0.003 0.000 0.295 66 V C -0.189 175.936 176.094 0.051 0.000 1.055 66 V CA -0.240 62.084 62.300 0.041 0.000 1.050 66 V CB 1.297 32.987 31.823 -0.221 0.000 0.984 66 V HN 0.278 nan 8.190 nan 0.000 0.482 67 E N 5.041 125.248 120.200 0.012 0.000 2.081 67 E HA 0.412 4.764 4.350 0.003 0.000 0.281 67 E C -1.240 175.303 176.600 -0.095 0.000 0.986 67 E CA -0.546 55.836 56.400 -0.030 0.000 0.796 67 E CB 1.365 31.046 29.700 -0.031 0.000 1.085 67 E HN 0.596 nan 8.360 nan 0.000 0.398 68 V N 6.683 126.544 119.914 -0.089 0.000 2.439 68 V HA 0.368 4.489 4.120 0.003 0.000 0.282 68 V C 0.165 176.166 176.094 -0.155 0.000 1.039 68 V CA -0.472 61.759 62.300 -0.115 0.000 0.913 68 V CB 1.173 32.960 31.823 -0.060 0.000 0.983 68 V HN 0.645 nan 8.190 nan 0.000 0.460 69 I N 3.957 124.394 120.570 -0.221 0.000 2.447 69 I HA 0.618 4.789 4.170 0.003 0.000 0.287 69 I C 0.296 176.378 176.117 -0.057 0.000 1.023 69 I CA -0.578 60.617 61.300 -0.175 0.000 1.083 69 I CB 1.861 39.670 38.000 -0.318 0.000 1.245 69 I HN 0.665 nan 8.210 nan 0.000 0.434 70 A N 6.528 129.327 122.820 -0.034 0.000 2.328 70 A HA 0.693 5.015 4.320 0.003 0.000 0.284 70 A C -0.433 177.159 177.584 0.013 0.000 1.160 70 A CA -0.318 51.709 52.037 -0.017 0.000 0.818 70 A CB 0.684 19.647 19.000 -0.063 0.000 1.087 70 A HN 0.474 nan 8.150 nan 0.000 0.504 71 V N 3.844 123.773 119.914 0.026 0.000 2.349 71 V HA 0.317 4.439 4.120 0.003 0.000 0.284 71 V C -0.050 176.021 176.094 -0.038 0.000 1.014 71 V CA -0.453 61.858 62.300 0.018 0.000 0.826 71 V CB 1.197 33.054 31.823 0.056 0.000 1.009 71 V HN 0.901 nan 8.190 nan 0.000 0.431 72 K N 3.224 123.584 120.400 -0.067 0.000 3.122 72 K HA 0.522 4.844 4.320 0.003 0.000 0.193 72 K C -0.981 175.540 176.600 -0.132 0.000 1.141 72 K CA -0.352 55.871 56.287 -0.106 0.000 0.975 72 K CB 0.816 33.249 32.500 -0.110 0.000 1.173 72 K HN 0.690 nan 8.250 nan 0.000 0.546 73 D N -1.326 118.977 120.400 -0.162 0.000 2.639 73 D HA 0.128 4.770 4.640 0.003 0.000 0.271 73 D C 0.242 176.341 176.300 -0.336 0.000 1.254 73 D CA -0.613 53.268 54.000 -0.199 0.000 0.810 73 D CB 0.628 41.408 40.800 -0.033 0.000 1.351 73 D HN -0.002 nan 8.370 nan 0.000 0.427 74 Y N 0.020 119.970 120.300 -0.583 0.000 2.352 74 Y HA 0.150 4.701 4.550 0.002 0.000 0.292 74 Y C 0.647 176.139 175.900 -0.679 0.000 1.136 74 Y CA 0.877 58.428 58.100 -0.915 0.000 1.227 74 Y CB 0.001 37.388 38.460 -1.787 0.000 0.991 74 Y HN 0.125 nan 8.280 nan 0.000 0.545 75 F N 0.486 120.475 119.950 0.065 0.000 2.325 75 F HA 0.321 4.849 4.527 0.002 0.000 0.369 75 F C -0.384 175.303 175.800 -0.188 0.000 1.095 75 F CA -1.220 56.754 58.000 -0.043 0.000 1.082 75 F CB 0.789 39.780 39.000 -0.015 0.000 1.289 75 F HN -0.271 nan 8.300 nan 0.000 0.462 76 L N 4.028 125.096 121.223 -0.258 0.000 2.331 76 L HA 0.332 4.673 4.340 0.003 0.000 0.278 76 L C 0.539 177.004 176.870 -0.674 0.000 1.106 76 L CA 0.062 54.631 54.840 -0.451 0.000 0.824 76 L CB 0.994 42.755 42.059 -0.497 0.000 1.142 76 L HN 0.514 nan 8.230 nan 0.000 0.443 77 K N 3.467 123.665 120.400 -0.337 0.000 2.414 77 K HA 0.502 4.824 4.320 0.003 0.000 0.204 77 K C -0.270 176.298 176.600 -0.053 0.000 1.026 77 K CA 0.222 56.412 56.287 -0.161 0.000 1.108 77 K CB 0.369 32.846 32.500 -0.038 0.000 0.855 77 K HN 0.718 nan 8.250 nan 0.000 0.517 78 A N 0.477 123.203 122.820 -0.156 0.000 2.354 78 A HA 0.343 4.664 4.320 0.003 0.000 0.269 78 A C 0.872 178.515 177.584 0.097 0.000 1.109 78 A CA -0.343 51.628 52.037 -0.110 0.000 0.800 78 A CB 0.867 19.481 19.000 -0.643 0.000 1.045 78 A HN 0.288 nan 8.150 nan 0.000 0.489 79 R N 0.635 121.190 120.500 0.092 0.000 2.200 79 R HA 0.088 4.430 4.340 0.003 0.000 0.208 79 R C -0.394 175.942 176.300 0.060 0.000 1.033 79 R CA 1.783 57.928 56.100 0.075 0.000 1.000 79 R CB -0.051 30.290 30.300 0.068 0.000 0.906 79 R HN 0.927 nan 8.270 nan 0.000 0.462 80 D N -3.411 117.044 120.400 0.092 0.000 2.713 80 D HA 0.594 5.236 4.640 0.003 0.000 0.306 80 D C -0.162 176.257 176.300 0.198 0.000 1.299 80 D CA -0.201 53.864 54.000 0.109 0.000 0.823 80 D CB 0.448 41.305 40.800 0.095 0.000 1.353 80 D HN 0.138 nan 8.370 nan 0.000 0.447 81 G N -1.479 107.445 108.800 0.207 0.000 2.316 81 G HA2 0.462 4.424 3.960 0.003 0.000 0.349 81 G HA3 0.462 4.424 3.960 0.003 0.000 0.349 81 G C -2.208 172.845 174.900 0.254 0.000 1.274 81 G CA -0.458 44.824 45.100 0.303 0.000 1.018 81 G HN 1.041 nan 8.290 nan 0.000 0.486 82 L N -0.429 120.977 121.223 0.305 0.000 2.365 82 L HA 0.942 5.284 4.340 0.003 0.000 0.273 82 L C -0.852 176.191 176.870 0.288 0.000 1.000 82 L CA -1.043 53.947 54.840 0.250 0.000 0.819 82 L CB 1.678 43.877 42.059 0.234 0.000 1.284 82 L HN 1.061 nan 8.230 nan 0.000 0.418 83 L N 5.707 127.060 121.223 0.218 0.000 2.322 83 L HA 0.641 4.983 4.340 0.003 0.000 0.281 83 L C -1.108 175.834 176.870 0.121 0.000 1.014 83 L CA -0.066 54.891 54.840 0.195 0.000 0.815 83 L CB 1.354 43.507 42.059 0.157 0.000 1.247 83 L HN 0.572 nan 8.230 nan 0.000 0.421 84 I N 5.220 125.852 120.570 0.104 0.000 2.355 84 I HA 0.570 4.742 4.170 0.003 0.000 0.288 84 I C -0.140 175.998 176.117 0.035 0.000 0.999 84 I CA -0.570 60.754 61.300 0.040 0.000 1.163 84 I CB 1.688 39.709 38.000 0.035 0.000 1.316 84 I HN 0.782 nan 8.210 nan 0.000 0.454 85 A N 7.081 129.904 122.820 0.006 0.000 2.258 85 A HA 0.704 5.026 4.320 0.003 0.000 0.316 85 A C -0.584 176.991 177.584 -0.015 0.000 1.279 85 A CA -0.453 51.586 52.037 0.003 0.000 0.876 85 A CB 0.770 19.771 19.000 0.002 0.000 1.170 85 A HN 0.458 nan 8.150 nan 0.000 0.520 86 V N 2.391 122.300 119.914 -0.008 0.000 2.384 86 V HA 0.682 4.803 4.120 0.003 0.000 0.287 86 V C 0.241 176.332 176.094 -0.005 0.000 1.020 86 V CA -0.253 62.043 62.300 -0.007 0.000 0.850 86 V CB 1.274 33.099 31.823 0.003 0.000 0.987 86 V HN 0.884 nan 8.190 nan 0.000 0.436 87 S N 3.217 118.915 115.700 -0.004 0.000 2.750 87 S HA 0.354 4.826 4.470 0.003 0.000 0.276 87 S C 0.159 174.775 174.600 0.026 0.000 1.165 87 S CA -0.522 57.685 58.200 0.012 0.000 1.047 87 S CB 0.786 63.981 63.200 -0.010 0.000 1.056 87 S HN 0.704 nan 8.310 nan 0.000 0.481 88 Y N 4.937 125.209 120.300 -0.046 0.000 2.069 88 Y HA -0.238 4.314 4.550 0.003 0.000 0.278 88 Y C 2.448 178.323 175.900 -0.042 0.000 1.175 88 Y CA 3.016 61.087 58.100 -0.048 0.000 1.134 88 Y CB -0.457 37.970 38.460 -0.055 0.000 0.965 88 Y HN 0.779 nan 8.280 nan 0.000 0.498 89 S N -1.133 114.604 115.700 0.062 0.000 2.428 89 S HA 0.088 4.560 4.470 0.003 0.000 0.230 89 S C 1.927 176.480 174.600 -0.078 0.000 1.014 89 S CA 0.871 59.056 58.200 -0.025 0.000 0.957 89 S CB -0.683 62.562 63.200 0.075 0.000 0.784 89 S HN 1.123 nan 8.310 nan 0.000 0.499 90 G N 1.587 110.355 108.800 -0.053 0.000 2.159 90 G HA2 -0.244 3.717 3.960 0.003 0.000 0.256 90 G HA3 -0.244 3.717 3.960 0.003 0.000 0.256 90 G C 0.533 175.419 174.900 -0.024 0.000 0.977 90 G CA 0.357 45.428 45.100 -0.048 0.000 0.652 90 G HN 0.547 nan 8.290 nan 0.000 0.531 91 N N 0.036 118.729 118.700 -0.012 0.000 2.184 91 N HA 0.111 4.852 4.740 0.003 0.000 0.206 91 N C 0.341 175.849 175.510 -0.004 0.000 1.151 91 N CA 0.493 53.541 53.050 -0.003 0.000 0.878 91 N CB 0.538 39.026 38.487 0.002 0.000 1.014 91 N HN 0.324 nan 8.380 nan 0.000 0.512 92 T N 1.835 116.379 114.554 -0.018 0.000 2.769 92 T HA 0.062 4.414 4.350 0.003 0.000 0.293 92 T C 1.669 176.330 174.700 -0.064 0.000 0.931 92 T CA -0.196 61.875 62.100 -0.048 0.000 1.139 92 T CB 1.095 69.926 68.868 -0.062 0.000 0.881 92 T HN -0.009 nan 8.240 nan 0.000 0.532 93 I N 3.725 124.249 120.570 -0.076 0.000 2.226 93 I HA -0.106 4.066 4.170 0.003 0.000 0.245 93 I C 1.985 178.009 176.117 -0.155 0.000 1.100 93 I CA 1.665 62.949 61.300 -0.027 0.000 1.374 93 I CB -0.254 37.771 38.000 0.041 0.000 1.057 93 I HN 0.619 nan 8.210 nan 0.000 0.413 94 E N -0.202 119.702 120.200 -0.493 0.000 2.058 94 E HA -0.203 4.148 4.350 0.003 0.000 0.194 94 E C 2.135 178.569 176.600 -0.278 0.000 0.997 94 E CA 2.265 58.227 56.400 -0.730 0.000 0.801 94 E CB -0.667 28.540 29.700 -0.822 0.000 0.746 94 E HN 0.477 nan 8.360 nan 0.000 0.450 95 T N 0.973 115.426 114.554 -0.168 0.000 2.821 95 T HA -0.061 4.291 4.350 0.003 0.000 0.267 95 T C 1.884 176.588 174.700 0.008 0.000 1.046 95 T CA 0.797 62.855 62.100 -0.069 0.000 1.139 95 T CB -0.214 68.618 68.868 -0.060 0.000 0.871 95 T HN 0.053 nan 8.240 nan 0.000 0.454 96 L N -0.499 120.747 121.223 0.039 0.000 2.046 96 L HA -0.103 4.239 4.340 0.003 0.000 0.208 96 L C 2.439 179.406 176.870 0.162 0.000 1.077 96 L CA 1.427 56.320 54.840 0.088 0.000 0.747 96 L CB -0.704 41.411 42.059 0.094 0.000 0.896 96 L HN 0.203 nan 8.230 nan 0.000 0.432 97 Y N 0.884 121.183 120.300 -0.003 0.000 2.165 97 Y HA -0.302 4.249 4.550 0.003 0.000 0.286 97 Y C 3.147 179.077 175.900 0.051 0.000 1.155 97 Y CA 1.907 60.029 58.100 0.036 0.000 1.164 97 Y CB -1.114 37.361 38.460 0.025 0.000 0.978 97 Y HN 0.371 nan 8.280 nan 0.000 0.513 98 T N -3.288 111.367 114.554 0.169 0.000 2.821 98 T HA -0.130 4.221 4.350 0.003 0.000 0.267 98 T C 1.970 176.763 174.700 0.154 0.000 1.046 98 T CA 1.462 63.632 62.100 0.117 0.000 1.139 98 T CB -1.040 67.849 68.868 0.035 0.000 0.871 98 T HN 0.103 nan 8.240 nan 0.000 0.454 99 V N 1.755 121.737 119.914 0.113 0.000 2.453 99 V HA -0.085 4.036 4.120 0.003 0.000 0.247 99 V C 2.751 178.907 176.094 0.104 0.000 1.048 99 V CA 1.816 64.173 62.300 0.095 0.000 1.049 99 V CB -0.680 31.172 31.823 0.049 0.000 0.672 99 V HN 0.559 nan 8.190 nan 0.000 0.457 100 E N -0.680 119.579 120.200 0.098 0.000 2.077 100 E HA -0.269 4.083 4.350 0.003 0.000 0.193 100 E C 2.090 178.751 176.600 0.102 0.000 0.989 100 E CA 1.779 58.220 56.400 0.069 0.000 0.800 100 E CB -0.293 29.415 29.700 0.014 0.000 0.746 100 E HN 0.755 nan 8.360 nan 0.000 0.452 101 Y N 1.341 121.659 120.300 0.030 0.000 2.128 101 Y HA -0.274 4.277 4.550 0.003 0.000 0.284 101 Y C 2.296 178.212 175.900 0.027 0.000 1.154 101 Y CA 1.647 59.769 58.100 0.037 0.000 1.149 101 Y CB -0.326 38.173 38.460 0.066 0.000 0.976 101 Y HN 0.003 nan 8.280 nan 0.000 0.505 102 A N 0.525 123.468 122.820 0.206 0.000 1.883 102 A HA -0.236 4.085 4.320 0.003 0.000 0.217 102 A C 2.185 179.779 177.584 0.016 0.000 1.186 102 A CA 2.173 54.271 52.037 0.101 0.000 0.624 102 A CB -0.636 18.454 19.000 0.151 0.000 0.822 102 A HN 0.563 nan 8.150 nan 0.000 0.444 103 K N -0.672 119.756 120.400 0.047 0.000 2.057 103 K HA -0.124 4.197 4.320 0.003 0.000 0.207 103 K C 2.279 178.862 176.600 -0.028 0.000 1.049 103 K CA 1.528 57.841 56.287 0.044 0.000 0.931 103 K CB -0.202 32.340 32.500 0.070 0.000 0.714 103 K HN 0.401 nan 8.250 nan 0.000 0.440 104 R N 0.263 120.717 120.500 -0.076 0.000 2.115 104 R HA 0.002 4.344 4.340 0.003 0.000 0.230 104 R C 1.695 177.890 176.300 -0.176 0.000 1.111 104 R CA 0.796 56.826 56.100 -0.117 0.000 0.976 104 R CB 0.045 30.267 30.300 -0.128 0.000 0.870 104 R HN 0.024 nan 8.270 nan 0.000 0.445 105 R N 0.646 120.982 120.500 -0.273 0.000 2.359 105 R HA 0.146 4.488 4.340 0.003 0.000 0.231 105 R C 0.051 176.262 176.300 -0.149 0.000 0.913 105 R CA -0.015 55.909 56.100 -0.293 0.000 1.075 105 R CB 0.047 29.997 30.300 -0.583 0.000 1.087 105 R HN 0.225 nan 8.270 nan 0.000 0.515 106 R N 0.061 120.504 120.500 -0.095 0.000 3.656 106 R HA -0.140 4.201 4.340 0.003 0.000 0.297 106 R C -0.437 175.853 176.300 -0.016 0.000 1.166 106 R CA 0.585 56.654 56.100 -0.053 0.000 0.799 106 R CB -2.408 27.859 30.300 -0.054 0.000 1.285 106 R HN 0.167 nan 8.270 nan 0.000 0.477 107 I N 2.114 122.687 120.570 0.006 0.000 2.304 107 I HA 0.242 4.414 4.170 0.003 0.000 0.291 107 I C -1.798 174.389 176.117 0.117 0.000 1.018 107 I CA -2.452 58.886 61.300 0.064 0.000 1.260 107 I CB 1.048 39.094 38.000 0.076 0.000 1.390 107 I HN -0.234 nan 8.210 nan 0.000 0.475 108 P HA 0.160 nan 4.420 nan 0.000 0.268 108 P C -0.961 176.469 177.300 0.217 0.000 1.205 108 P CA -0.149 63.085 63.100 0.224 0.000 0.771 108 P CB 0.774 32.582 31.700 0.181 0.000 0.858 109 A N 2.507 125.468 122.820 0.235 0.000 2.449 109 A HA 0.634 4.956 4.320 0.003 0.000 0.302 109 A C -1.206 176.354 177.584 -0.041 0.000 1.048 109 A CA -0.590 51.499 52.037 0.087 0.000 0.708 109 A CB 1.347 20.389 19.000 0.069 0.000 1.274 109 A HN 0.291 nan 8.150 nan 0.000 0.410 110 V N 1.432 121.305 119.914 -0.069 0.000 2.495 110 V HA 0.717 4.838 4.120 0.003 0.000 0.298 110 V C 0.510 176.519 176.094 -0.142 0.000 1.031 110 V CA -0.319 61.876 62.300 -0.176 0.000 0.871 110 V CB 1.452 33.086 31.823 -0.316 0.000 0.988 110 V HN 1.297 nan 8.190 nan 0.000 0.432 111 A N 5.885 128.617 122.820 -0.147 0.000 2.303 111 A HA 0.902 5.223 4.320 0.003 0.000 0.317 111 A C -0.632 176.889 177.584 -0.105 0.000 1.149 111 A CA -0.490 51.486 52.037 -0.102 0.000 0.822 111 A CB 0.581 19.527 19.000 -0.090 0.000 1.131 111 A HN 0.779 nan 8.150 nan 0.000 0.493 112 I N 1.481 122.007 120.570 -0.074 0.000 2.439 112 I HA 0.556 4.728 4.170 0.003 0.000 0.285 112 I C -0.044 176.040 176.117 -0.055 0.000 1.021 112 I CA -0.060 61.204 61.300 -0.061 0.000 1.091 112 I CB 2.167 40.141 38.000 -0.043 0.000 1.242 112 I HN 0.725 nan 8.210 nan 0.000 0.439 113 T N 1.546 116.055 114.554 -0.075 0.000 2.749 113 T HA 0.186 4.538 4.350 0.003 0.000 0.310 113 T C 0.654 175.251 174.700 -0.173 0.000 1.496 113 T CA 0.112 62.141 62.100 -0.117 0.000 1.006 113 T CB 1.563 70.370 68.868 -0.102 0.000 1.457 113 T HN 0.707 nan 8.240 nan 0.000 0.497 114 T N -0.720 113.651 114.554 -0.305 0.000 3.067 114 T HA 0.559 4.910 4.350 0.003 0.000 0.257 114 T C 1.267 175.848 174.700 -0.197 0.000 1.105 114 T CA 1.378 63.292 62.100 -0.310 0.000 1.104 114 T CB -0.070 68.471 68.868 -0.545 0.000 0.925 114 T HN 1.381 nan 8.240 nan 0.000 0.498 115 G N -0.071 108.630 108.800 -0.164 0.000 2.458 115 G HA2 0.448 4.410 3.960 0.003 0.000 0.066 115 G HA3 0.448 4.410 3.960 0.003 0.000 0.066 115 G C 0.403 175.252 174.900 -0.085 0.000 0.986 115 G CA 0.127 45.164 45.100 -0.105 0.000 1.131 115 G HN 1.259 nan 8.290 nan 0.000 0.453 116 G N -0.229 108.531 108.800 -0.067 0.000 2.598 116 G HA2 -0.053 3.909 3.960 0.003 0.000 0.269 116 G HA3 -0.053 3.909 3.960 0.003 0.000 0.269 116 G C 0.842 175.722 174.900 -0.033 0.000 1.289 116 G CA 1.257 46.330 45.100 -0.045 0.000 0.926 116 G HN 1.235 nan 8.290 nan 0.000 0.567 117 R N -0.897 119.590 120.500 -0.021 0.000 2.115 117 R HA 0.088 4.429 4.340 0.003 0.000 0.230 117 R C 2.632 178.922 176.300 -0.017 0.000 1.111 117 R CA 1.575 57.668 56.100 -0.012 0.000 0.976 117 R CB -1.089 29.211 30.300 0.000 0.000 0.870 117 R HN 0.531 nan 8.270 nan 0.000 0.445 118 L N 0.402 121.611 121.223 -0.024 0.000 2.083 118 L HA -0.013 4.329 4.340 0.003 0.000 0.209 118 L C 1.763 178.610 176.870 -0.040 0.000 1.083 118 L CA 2.029 56.852 54.840 -0.029 0.000 0.752 118 L CB -0.832 41.206 42.059 -0.035 0.000 0.899 118 L HN 0.181 nan 8.230 nan 0.000 0.433 119 A N -1.574 121.219 122.820 -0.044 0.000 2.216 119 A HA -0.089 4.233 4.320 0.003 0.000 0.214 119 A C 1.689 179.252 177.584 -0.036 0.000 1.160 119 A CA 0.889 52.899 52.037 -0.046 0.000 0.725 119 A CB -0.334 18.636 19.000 -0.049 0.000 0.784 119 A HN 0.598 nan 8.150 nan 0.000 0.472 120 Q N -1.121 118.663 119.800 -0.027 0.000 2.198 120 Q HA 0.307 4.649 4.340 0.003 0.000 0.209 120 Q C 0.970 176.961 176.000 -0.013 0.000 0.848 120 Q CA 0.083 55.875 55.803 -0.018 0.000 0.974 120 Q CB 0.333 29.063 28.738 -0.012 0.000 1.115 120 Q HN 0.709 nan 8.270 nan 0.000 0.494 121 M N -0.852 118.735 119.600 -0.021 0.000 2.495 121 M HA 0.143 4.625 4.480 0.003 0.000 0.237 121 M C 0.622 176.914 176.300 -0.014 0.000 1.131 121 M CA 0.472 55.764 55.300 -0.013 0.000 1.032 121 M CB 0.410 33.002 32.600 -0.015 0.000 1.513 121 M HN 0.355 nan 8.290 nan 0.000 0.488 122 G N 1.715 110.499 108.800 -0.026 0.000 2.143 122 G HA2 -0.211 3.751 3.960 0.003 0.000 0.248 122 G HA3 -0.211 3.751 3.960 0.003 0.000 0.248 122 G C 0.060 174.899 174.900 -0.101 0.000 0.991 122 G CA 0.350 45.442 45.100 -0.014 0.000 0.689 122 G HN 0.502 nan 8.290 nan 0.000 0.522 123 V N -3.195 116.580 119.914 -0.231 0.000 2.850 123 V HA 0.900 5.021 4.120 0.003 0.000 0.315 123 V C -2.019 173.834 176.094 -0.403 0.000 1.064 123 V CA -2.957 58.993 62.300 -0.583 0.000 0.979 123 V CB 1.689 33.232 31.823 -0.467 0.000 1.039 123 V HN 0.008 nan 8.190 nan 0.000 0.452 124 P HA 0.256 nan 4.420 nan 0.000 0.262 124 P C -0.473 176.757 177.300 -0.117 0.000 1.182 124 P CA 0.646 63.660 63.100 -0.142 0.000 0.761 124 P CB 0.222 31.926 31.700 0.006 0.000 0.795 125 T N 2.487 117.015 114.554 -0.043 0.000 2.879 125 T HA 0.336 4.687 4.350 0.003 0.000 0.290 125 T C -0.490 174.204 174.700 -0.010 0.000 0.993 125 T CA -0.475 61.590 62.100 -0.058 0.000 0.975 125 T CB 1.082 69.916 68.868 -0.058 0.000 0.981 125 T HN -0.067 nan 8.240 nan 0.000 0.439 126 V N 4.939 124.828 119.914 -0.041 0.000 2.364 126 V HA 0.377 4.499 4.120 0.003 0.000 0.272 126 V C -0.025 176.055 176.094 -0.023 0.000 1.036 126 V CA -0.845 61.452 62.300 -0.004 0.000 0.880 126 V CB 0.829 32.640 31.823 -0.019 0.000 0.991 126 V HN 0.722 nan 8.190 nan 0.000 0.460 127 I N 6.523 127.085 120.570 -0.014 0.000 2.342 127 I HA 0.353 4.525 4.170 0.003 0.000 0.291 127 I C 0.240 176.344 176.117 -0.022 0.000 1.010 127 I CA 0.017 61.297 61.300 -0.034 0.000 1.308 127 I CB 1.537 39.517 38.000 -0.033 0.000 1.400 127 I HN 0.494 nan 8.210 nan 0.000 0.488 128 V N 6.110 126.000 119.914 -0.040 0.000 2.850 128 V HA 0.699 4.820 4.120 0.003 0.000 0.315 128 V C -2.430 173.658 176.094 -0.011 0.000 1.064 128 V CA -2.070 60.226 62.300 -0.007 0.000 0.979 128 V CB 1.329 33.155 31.823 0.005 0.000 1.039 128 V HN 0.557 nan 8.190 nan 0.000 0.452 129 P HA 0.244 nan 4.420 nan 0.000 0.269 129 P C -0.691 176.630 177.300 0.035 0.000 1.215 129 P CA -0.176 62.971 63.100 0.079 0.000 0.780 129 P CB 0.570 32.414 31.700 0.239 0.000 0.898 130 K N 0.797 121.213 120.400 0.026 0.000 2.138 130 K HA 0.602 4.923 4.320 0.003 0.000 0.251 130 K C 0.293 176.900 176.600 0.012 0.000 1.015 130 K CA -0.438 55.901 56.287 0.086 0.000 0.917 130 K CB 0.636 33.173 32.500 0.062 0.000 1.021 130 K HN 0.582 nan 8.250 nan 0.000 0.485 131 A N 0.189 123.052 122.820 0.071 0.000 2.525 131 A HA 0.356 4.678 4.320 0.003 0.000 0.291 131 A C 0.483 178.008 177.584 -0.098 0.000 1.268 131 A CA -0.664 51.292 52.037 -0.135 0.000 0.712 131 A CB 0.975 19.819 19.000 -0.260 0.000 1.320 131 A HN 0.564 nan 8.150 nan 0.000 0.456 132 S N -0.557 115.052 115.700 -0.152 0.000 2.447 132 S HA 0.373 4.845 4.470 0.003 0.000 0.233 132 S C 0.710 175.210 174.600 -0.166 0.000 1.006 132 S CA 1.197 59.321 58.200 -0.126 0.000 0.957 132 S CB -0.266 62.857 63.200 -0.128 0.000 0.773 132 S HN 1.665 nan 8.310 nan 0.000 0.507 133 A N 0.162 122.808 122.820 -0.289 0.000 2.597 133 A HA 0.615 4.936 4.320 0.003 0.000 0.292 133 A C -2.630 174.574 177.584 -0.633 0.000 1.057 133 A CA -1.219 50.598 52.037 -0.366 0.000 0.674 133 A CB 0.196 19.059 19.000 -0.229 0.000 1.278 133 A HN -0.087 nan 8.150 nan 0.000 0.416 134 P HA -0.223 nan 4.420 nan 0.000 0.216 134 P C 1.521 178.605 177.300 -0.359 0.000 1.153 134 P CA 1.946 64.595 63.100 -0.750 0.000 0.858 134 P CB -0.055 31.418 31.700 -0.379 0.000 0.789 135 R N -0.086 120.288 120.500 -0.211 0.000 2.120 135 R HA -0.006 4.336 4.340 0.003 0.000 0.234 135 R C 1.967 178.266 176.300 -0.002 0.000 1.123 135 R CA 1.694 57.761 56.100 -0.054 0.000 0.975 135 R CB -1.468 28.838 30.300 0.011 0.000 0.866 135 R HN 0.051 nan 8.270 nan 0.000 0.446 136 A N 1.103 123.820 122.820 -0.172 0.000 2.167 136 A HA 0.247 4.569 4.320 0.003 0.000 0.214 136 A C 2.008 179.532 177.584 -0.099 0.000 1.151 136 A CA 0.867 52.804 52.037 -0.166 0.000 0.735 136 A CB -0.101 18.690 19.000 -0.347 0.000 0.802 136 A HN 0.494 nan 8.150 nan 0.000 0.467 137 A N -0.805 121.871 122.820 -0.239 0.000 2.415 137 A HA 0.422 4.744 4.320 0.003 0.000 0.248 137 A C 1.534 178.943 177.584 -0.292 0.000 1.299 137 A CA 0.189 52.071 52.037 -0.258 0.000 0.899 137 A CB -0.478 18.442 19.000 -0.133 0.000 0.997 137 A HN 0.448 nan 8.150 nan 0.000 0.506 138 L N 0.877 121.859 121.223 -0.402 0.000 2.013 138 L HA -0.072 4.269 4.340 0.003 0.000 0.212 138 L C -0.840 175.740 176.870 -0.484 0.000 1.073 138 L CA 2.629 57.214 54.840 -0.425 0.000 0.753 138 L CB -1.062 40.732 42.059 -0.442 0.000 0.890 138 L HN 0.176 nan 8.230 nan 0.000 0.432 139 P HA -0.215 nan 4.420 nan 0.000 0.215 139 P C 1.446 178.650 177.300 -0.160 0.000 1.157 139 P CA 1.791 64.636 63.100 -0.424 0.000 0.868 139 P CB -0.343 31.103 31.700 -0.422 0.000 0.788 140 Q N -0.334 119.399 119.800 -0.112 0.000 2.123 140 Q HA -0.079 4.263 4.340 0.003 0.000 0.199 140 Q C 2.156 178.159 176.000 0.006 0.000 0.966 140 Q CA 1.348 57.154 55.803 0.006 0.000 0.845 140 Q CB -1.386 27.390 28.738 0.063 0.000 0.907 140 Q HN 0.283 nan 8.270 nan 0.000 0.439 141 L N 0.274 121.482 121.223 -0.024 0.000 2.027 141 L HA -0.166 4.176 4.340 0.003 0.000 0.206 141 L C 2.544 179.420 176.870 0.011 0.000 1.074 141 L CA 0.881 55.724 54.840 0.004 0.000 0.745 141 L CB -0.523 41.540 42.059 0.006 0.000 0.898 141 L HN 0.181 nan 8.230 nan 0.000 0.433 142 L N -0.239 120.979 121.223 -0.008 0.000 2.027 142 L HA -0.161 4.181 4.340 0.003 0.000 0.206 142 L C 2.737 179.638 176.870 0.051 0.000 1.074 142 L CA 2.434 57.297 54.840 0.038 0.000 0.745 142 L CB -0.756 41.330 42.059 0.046 0.000 0.898 142 L HN 0.432 nan 8.230 nan 0.000 0.433 143 T N -3.080 111.492 114.554 0.029 0.000 2.867 143 T HA -0.038 4.314 4.350 0.003 0.000 0.268 143 T C 1.913 176.684 174.700 0.118 0.000 1.057 143 T CA 0.862 62.981 62.100 0.031 0.000 1.136 143 T CB -0.812 68.082 68.868 0.044 0.000 0.874 143 T HN 0.355 nan 8.240 nan 0.000 0.466 144 A N 2.175 125.069 122.820 0.123 0.000 1.865 144 A HA 0.230 4.552 4.320 0.003 0.000 0.217 144 A C 2.865 180.512 177.584 0.106 0.000 1.191 144 A CA 2.146 54.263 52.037 0.134 0.000 0.623 144 A CB -1.515 17.525 19.000 0.067 0.000 0.826 144 A HN 0.774 nan 8.150 nan 0.000 0.444 145 A N -0.475 122.385 122.820 0.067 0.000 1.902 145 A HA -0.020 4.302 4.320 0.003 0.000 0.217 145 A C 2.187 179.823 177.584 0.086 0.000 1.181 145 A CA 1.475 53.549 52.037 0.062 0.000 0.623 145 A CB -0.622 18.419 19.000 0.068 0.000 0.818 145 A HN 0.477 nan 8.150 nan 0.000 0.443 146 L N -1.315 119.949 121.223 0.070 0.000 2.042 146 L HA -0.213 4.129 4.340 0.003 0.000 0.210 146 L C 2.663 179.513 176.870 -0.033 0.000 1.076 146 L CA 1.350 56.200 54.840 0.016 0.000 0.749 146 L CB -0.743 41.271 42.059 -0.076 0.000 0.893 146 L HN 0.471 nan 8.230 nan 0.000 0.432 147 H N -0.816 118.286 119.070 0.054 0.000 2.387 147 H HA -0.108 4.450 4.556 0.003 0.000 0.299 147 H C 2.393 177.795 175.328 0.124 0.000 1.090 147 H CA 1.579 57.669 56.048 0.070 0.000 1.332 147 H CB -0.058 29.750 29.762 0.078 0.000 1.386 147 H HN 0.155 nan 8.280 nan 0.000 0.516 148 V N 0.453 120.498 119.914 0.218 0.000 2.295 148 V HA -0.209 3.912 4.120 0.003 0.000 0.246 148 V C 2.794 179.005 176.094 0.195 0.000 1.049 148 V CA 1.349 63.745 62.300 0.159 0.000 1.024 148 V CB -0.677 31.081 31.823 -0.108 0.000 0.648 148 V HN 0.173 nan 8.190 nan 0.000 0.447 149 V N 0.341 120.343 119.914 0.147 0.000 2.287 149 V HA -0.280 3.841 4.120 0.003 0.000 0.248 149 V C 2.729 178.891 176.094 0.113 0.000 1.053 149 V CA 2.089 64.482 62.300 0.156 0.000 1.027 149 V CB -1.211 30.619 31.823 0.013 0.000 0.646 149 V HN 0.565 nan 8.190 nan 0.000 0.447 150 A N -0.214 122.625 122.820 0.031 0.000 1.908 150 A HA -0.299 4.023 4.320 0.003 0.000 0.218 150 A C 2.360 179.983 177.584 0.065 0.000 1.181 150 A CA 2.373 54.410 52.037 -0.001 0.000 0.627 150 A CB -0.504 18.490 19.000 -0.010 0.000 0.818 150 A HN 0.550 nan 8.150 nan 0.000 0.445 151 K N -0.521 119.961 120.400 0.136 0.000 2.057 151 K HA -0.059 4.262 4.320 0.003 0.000 0.206 151 K C 1.773 178.428 176.600 0.092 0.000 1.050 151 K CA 1.572 57.930 56.287 0.119 0.000 0.935 151 K CB -0.181 32.426 32.500 0.179 0.000 0.715 151 K HN 0.240 nan 8.250 nan 0.000 0.439 152 V N 0.162 120.159 119.914 0.139 0.000 2.407 152 V HA -0.164 3.958 4.120 0.003 0.000 0.245 152 V C 1.579 177.572 176.094 -0.169 0.000 1.041 152 V CA 1.427 63.730 62.300 0.005 0.000 1.040 152 V CB -0.408 31.427 31.823 0.022 0.000 0.671 152 V HN 0.295 nan 8.190 nan 0.000 0.455 153 Y N 0.100 120.388 120.300 -0.019 0.000 2.497 153 Y HA 0.422 4.974 4.550 0.003 0.000 0.265 153 Y C 2.026 177.874 175.900 -0.086 0.000 1.111 153 Y CA 0.578 58.641 58.100 -0.060 0.000 1.288 153 Y CB 0.204 38.595 38.460 -0.115 0.000 1.082 153 Y HN 0.312 nan 8.280 nan 0.000 0.536 154 G N 1.004 109.826 108.800 0.036 0.000 2.148 154 G HA2 -0.310 3.652 3.960 0.003 0.000 0.254 154 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 154 G C 0.186 175.042 174.900 -0.073 0.000 0.981 154 G CA 0.117 45.206 45.100 -0.019 0.000 0.670 154 G HN 0.286 nan 8.290 nan 0.000 0.528 155 I N 1.011 121.496 120.570 -0.141 0.000 2.634 155 I HA 0.159 4.331 4.170 0.003 0.000 0.284 155 I C 0.600 176.552 176.117 -0.276 0.000 1.124 155 I CA -0.358 60.756 61.300 -0.309 0.000 1.417 155 I CB 0.684 38.267 38.000 -0.694 0.000 1.396 155 I HN 0.090 nan 8.210 nan 0.000 0.571 156 D N 5.662 125.913 120.400 -0.248 0.000 2.342 156 D HA 0.055 4.697 4.640 0.003 0.000 0.260 156 D C 0.714 176.860 176.300 -0.257 0.000 1.278 156 D CA -0.186 53.687 54.000 -0.212 0.000 0.910 156 D CB 1.009 41.709 40.800 -0.167 0.000 1.079 156 D HN 0.308 nan 8.370 nan 0.000 0.496 157 V N 0.826 120.594 119.914 -0.244 0.000 3.647 157 V HA 0.201 4.322 4.120 0.003 0.000 0.279 157 V C 0.618 176.558 176.094 -0.256 0.000 1.314 157 V CA -0.333 61.843 62.300 -0.206 0.000 1.125 157 V CB -1.112 30.595 31.823 -0.193 0.000 0.907 157 V HN 0.668 nan 8.190 nan 0.000 0.434 158 K N 1.151 121.388 120.400 -0.272 0.000 3.244 158 K HA -0.133 4.188 4.320 0.003 0.000 0.270 158 K C -0.111 176.334 176.600 -0.260 0.000 1.016 158 K CA 0.295 56.402 56.287 -0.300 0.000 0.754 158 K CB -1.371 30.877 32.500 -0.419 0.000 1.326 158 K HN 0.449 nan 8.250 nan 0.000 0.465 159 I N 2.286 122.724 120.570 -0.221 0.000 2.741 159 I HA 0.000 4.172 4.170 0.003 0.000 0.288 159 I C -0.964 175.077 176.117 -0.127 0.000 1.192 159 I CA -1.411 59.776 61.300 -0.189 0.000 1.426 159 I CB -0.529 37.360 38.000 -0.184 0.000 1.367 159 I HN 0.149 nan 8.210 nan 0.000 0.563 160 P HA 0.181 nan 4.420 nan 0.000 0.280 160 P C 0.328 177.613 177.300 -0.025 0.000 1.244 160 P CA -0.341 62.727 63.100 -0.054 0.000 0.784 160 P CB 1.381 33.082 31.700 0.002 0.000 0.913 161 E N 1.072 121.254 120.200 -0.029 0.000 2.158 161 E HA 0.066 4.418 4.350 0.003 0.000 0.191 161 E C 1.119 177.726 176.600 0.011 0.000 0.982 161 E CA 0.953 57.346 56.400 -0.011 0.000 0.823 161 E CB 0.098 29.786 29.700 -0.020 0.000 0.766 161 E HN 0.750 nan 8.360 nan 0.000 0.468 162 G N -0.676 108.138 108.800 0.024 0.000 2.619 162 G HA2 0.547 4.509 3.960 0.003 0.000 0.305 162 G HA3 0.547 4.509 3.960 0.003 0.000 0.305 162 G C -1.366 173.581 174.900 0.078 0.000 1.330 162 G CA -0.775 44.355 45.100 0.050 0.000 0.789 162 G HN -0.010 nan 8.290 nan 0.000 0.487 163 L N 0.263 121.549 121.223 0.105 0.000 2.303 163 L HA 0.531 4.873 4.340 0.003 0.000 0.266 163 L C -0.090 176.850 176.870 0.116 0.000 1.011 163 L CA -1.187 53.735 54.840 0.137 0.000 0.818 163 L CB 1.815 43.987 42.059 0.189 0.000 1.326 163 L HN 0.385 nan 8.230 nan 0.000 0.435 164 E N 1.113 121.391 120.200 0.129 0.000 2.392 164 E HA 0.223 4.574 4.350 0.003 0.000 0.259 164 E C -2.248 174.405 176.600 0.090 0.000 1.108 164 E CA -1.673 54.792 56.400 0.108 0.000 0.916 164 E CB -0.036 29.740 29.700 0.126 0.000 0.989 164 E HN 0.253 nan 8.360 nan 0.000 0.432 165 P HA 0.109 nan 4.420 nan 0.000 0.269 165 P C -2.414 174.908 177.300 0.038 0.000 1.215 165 P CA -0.900 62.229 63.100 0.049 0.000 0.780 165 P CB -0.490 31.235 31.700 0.041 0.000 0.898 166 P HA -0.028 nan 4.420 nan 0.000 0.264 166 P C -0.089 177.203 177.300 -0.014 0.000 1.183 166 P CA 0.385 63.469 63.100 -0.026 0.000 0.763 166 P CB 0.080 31.740 31.700 -0.067 0.000 0.807 167 N N 2.965 121.661 118.700 -0.007 0.000 2.482 167 N HA -0.002 4.740 4.740 0.003 0.000 0.242 167 N C 0.707 176.198 175.510 -0.031 0.000 1.100 167 N CA 0.123 53.184 53.050 0.017 0.000 0.946 167 N CB 0.096 38.627 38.487 0.074 0.000 1.227 167 N HN 0.324 nan 8.380 nan 0.000 0.508 168 E N 1.940 122.112 120.200 -0.046 0.000 2.110 168 E HA -0.163 4.189 4.350 0.003 0.000 0.193 168 E C 1.533 178.072 176.600 -0.101 0.000 0.988 168 E CA 1.340 57.659 56.400 -0.136 0.000 0.804 168 E CB 0.106 29.773 29.700 -0.056 0.000 0.745 168 E HN 0.702 nan 8.360 nan 0.000 0.458 169 A N 1.235 124.078 122.820 0.040 0.000 1.898 169 A HA -0.143 4.179 4.320 0.003 0.000 0.216 169 A C 2.190 179.844 177.584 0.118 0.000 1.181 169 A CA 1.004 53.107 52.037 0.109 0.000 0.620 169 A CB -0.568 18.490 19.000 0.095 0.000 0.819 169 A HN 0.123 nan 8.150 nan 0.000 0.442 170 L N -0.676 120.615 121.223 0.115 0.000 2.093 170 L HA -0.146 4.196 4.340 0.003 0.000 0.208 170 L C 2.472 179.418 176.870 0.125 0.000 1.085 170 L CA 1.007 55.973 54.840 0.210 0.000 0.755 170 L CB -0.574 41.654 42.059 0.282 0.000 0.904 170 L HN 0.368 nan 8.230 nan 0.000 0.435 171 I N -0.750 119.801 120.570 -0.032 0.000 2.127 171 I HA -0.343 3.828 4.170 0.003 0.000 0.241 171 I C 2.707 178.793 176.117 -0.052 0.000 1.075 171 I CA 1.272 62.492 61.300 -0.133 0.000 1.334 171 I CB -0.525 37.303 38.000 -0.286 0.000 1.040 171 I HN 0.317 nan 8.210 nan 0.000 0.405 172 H N 0.556 119.656 119.070 0.050 0.000 2.387 172 H HA -0.167 4.391 4.556 0.003 0.000 0.299 172 H C 2.174 177.555 175.328 0.087 0.000 1.090 172 H CA 1.353 57.434 56.048 0.055 0.000 1.332 172 H CB -0.295 29.493 29.762 0.043 0.000 1.386 172 H HN 0.309 nan 8.280 nan 0.000 0.516 173 K N 0.716 121.257 120.400 0.235 0.000 2.057 173 K HA -0.068 4.253 4.320 0.003 0.000 0.206 173 K C 2.270 179.016 176.600 0.244 0.000 1.050 173 K CA 0.608 57.030 56.287 0.226 0.000 0.935 173 K CB -0.034 32.618 32.500 0.253 0.000 0.715 173 K HN 0.120 nan 8.250 nan 0.000 0.439 174 L N 0.308 121.674 121.223 0.238 0.000 2.083 174 L HA -0.181 4.161 4.340 0.003 0.000 0.209 174 L C 2.283 179.313 176.870 0.268 0.000 1.083 174 L CA 0.720 55.703 54.840 0.238 0.000 0.752 174 L CB -0.346 41.781 42.059 0.114 0.000 0.899 174 L HN 0.027 nan 8.230 nan 0.000 0.433 175 V N 0.141 120.183 119.914 0.213 0.000 2.287 175 V HA -0.341 3.781 4.120 0.003 0.000 0.248 175 V C 2.569 178.761 176.094 0.162 0.000 1.053 175 V CA 2.276 64.700 62.300 0.207 0.000 1.027 175 V CB -0.576 31.348 31.823 0.168 0.000 0.646 175 V HN 0.586 nan 8.190 nan 0.000 0.447 176 E N 0.252 120.532 120.200 0.133 0.000 2.051 176 E HA -0.275 4.077 4.350 0.003 0.000 0.192 176 E C 2.130 178.756 176.600 0.044 0.000 0.991 176 E CA 1.831 58.280 56.400 0.081 0.000 0.799 176 E CB -0.167 29.578 29.700 0.075 0.000 0.748 176 E HN 0.730 nan 8.360 nan 0.000 0.449 177 E N -0.643 119.586 120.200 0.048 0.000 2.150 177 E HA -0.141 4.210 4.350 0.003 0.000 0.193 177 E C 1.823 178.269 176.600 -0.255 0.000 0.985 177 E CA 0.831 57.186 56.400 -0.076 0.000 0.814 177 E CB -0.142 29.531 29.700 -0.045 0.000 0.752 177 E HN 0.309 nan 8.360 nan 0.000 0.466 178 F N 1.421 121.229 119.950 -0.237 0.000 2.661 178 F HA -0.063 4.465 4.527 0.002 0.000 0.298 178 F C 2.359 178.032 175.800 -0.212 0.000 1.137 178 F CA 0.559 58.315 58.000 -0.407 0.000 1.454 178 F CB 0.133 38.506 39.000 -1.046 0.000 1.103 178 F HN -0.078 nan 8.300 nan 0.000 0.577 179 Q N 0.650 120.447 119.800 -0.006 0.000 2.248 179 Q HA -0.204 4.138 4.340 0.003 0.000 0.208 179 Q C 1.561 177.532 176.000 -0.048 0.000 0.984 179 Q CA 1.297 57.099 55.803 -0.002 0.000 0.875 179 Q CB -0.349 28.393 28.738 0.008 0.000 0.910 179 Q HN 0.451 nan 8.270 nan 0.000 0.433 180 K N 0.495 120.827 120.400 -0.114 0.000 2.458 180 K HA 0.075 4.397 4.320 0.003 0.000 0.194 180 K C -0.219 176.293 176.600 -0.148 0.000 1.024 180 K CA -0.271 55.944 56.287 -0.120 0.000 1.108 180 K CB 0.307 32.727 32.500 -0.132 0.000 0.846 180 K HN -0.063 nan 8.250 nan 0.000 0.518 181 R N 0.482 120.881 120.500 -0.168 0.000 3.188 181 R HA -0.131 4.211 4.340 0.003 0.000 0.247 181 R C -2.625 173.547 176.300 -0.213 0.000 0.918 181 R CA 0.276 56.290 56.100 -0.145 0.000 0.629 181 R CB -2.154 28.118 30.300 -0.047 0.000 1.087 181 R HN 0.340 nan 8.270 nan 0.000 0.462 182 P HA 0.054 nan 4.420 nan 0.000 0.272 182 P C -0.421 176.734 177.300 -0.242 0.000 1.230 182 P CA -0.067 62.821 63.100 -0.352 0.000 0.788 182 P CB 0.706 32.066 31.700 -0.566 0.000 0.949 183 T N 2.672 117.145 114.554 -0.134 0.000 2.761 183 T HA 0.306 4.658 4.350 0.003 0.000 0.296 183 T C 0.610 175.204 174.700 -0.175 0.000 0.934 183 T CA -0.016 62.008 62.100 -0.127 0.000 1.091 183 T CB -0.423 68.427 68.868 -0.030 0.000 0.896 183 T HN 0.195 nan 8.240 nan 0.000 0.515 184 I N 4.663 125.119 120.570 -0.190 0.000 2.352 184 I HA 0.278 4.450 4.170 0.003 0.000 0.290 184 I C 0.055 176.021 176.117 -0.251 0.000 1.036 184 I CA -0.429 60.778 61.300 -0.155 0.000 1.336 184 I CB 0.594 38.546 38.000 -0.080 0.000 1.407 184 I HN 0.340 nan 8.210 nan 0.000 0.497 185 I N 5.954 126.393 120.570 -0.219 0.000 2.377 185 I HA 0.695 4.866 4.170 0.003 0.000 0.293 185 I C 0.154 176.157 176.117 -0.191 0.000 0.987 185 I CA -0.188 60.941 61.300 -0.284 0.000 1.185 185 I CB 1.491 39.335 38.000 -0.261 0.000 1.341 185 I HN 0.672 nan 8.210 nan 0.000 0.455 186 A N 4.707 127.396 122.820 -0.219 0.000 2.606 186 A HA 0.851 5.173 4.320 0.003 0.000 0.293 186 A C -0.656 176.790 177.584 -0.231 0.000 1.082 186 A CA -0.517 51.412 52.037 -0.181 0.000 0.685 186 A CB 1.435 20.350 19.000 -0.141 0.000 1.284 186 A HN 0.750 nan 8.150 nan 0.000 0.408 187 A N -0.004 122.660 122.820 -0.259 0.000 2.296 187 A HA 0.523 4.844 4.320 0.003 0.000 0.264 187 A C 0.985 178.337 177.584 -0.387 0.000 1.097 187 A CA 0.636 52.416 52.037 -0.429 0.000 0.811 187 A CB 0.011 18.657 19.000 -0.592 0.000 1.072 187 A HN 1.097 nan 8.150 nan 0.000 0.495 188 E N 0.368 120.268 120.200 -0.501 0.000 2.160 188 E HA -0.173 4.179 4.350 0.003 0.000 0.195 188 E C 1.965 178.475 176.600 -0.150 0.000 0.991 188 E CA 2.168 58.421 56.400 -0.246 0.000 0.810 188 E CB -0.257 29.345 29.700 -0.163 0.000 0.742 188 E HN 0.726 nan 8.360 nan 0.000 0.466 189 S N -0.993 114.634 115.700 -0.122 0.000 2.555 189 S HA -0.043 4.428 4.470 0.003 0.000 0.230 189 S C 1.382 175.905 174.600 -0.128 0.000 0.978 189 S CA 0.758 58.925 58.200 -0.056 0.000 0.934 189 S CB -0.040 63.205 63.200 0.076 0.000 0.766 189 S HN 0.264 nan 8.310 nan 0.000 0.533 190 M N 0.310 119.827 119.600 -0.138 0.000 2.603 190 M HA 0.354 4.835 4.480 0.003 0.000 0.380 190 M C 1.540 177.785 176.300 -0.090 0.000 1.158 190 M CA -0.280 54.943 55.300 -0.127 0.000 0.921 190 M CB 0.623 33.151 32.600 -0.121 0.000 1.417 190 M HN 0.233 nan 8.290 nan 0.000 0.523 191 R N 1.058 121.512 120.500 -0.077 0.000 2.091 191 R HA -0.119 4.222 4.340 0.003 0.000 0.238 191 R C 1.911 178.261 176.300 0.084 0.000 1.136 191 R CA 2.226 58.335 56.100 0.015 0.000 0.959 191 R CB -0.276 30.023 30.300 -0.000 0.000 0.856 191 R HN 0.482 nan 8.270 nan 0.000 0.437 192 G N 0.102 108.892 108.800 -0.017 0.000 2.418 192 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 192 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 192 G C 1.440 176.357 174.900 0.029 0.000 1.158 192 G CA 0.846 45.939 45.100 -0.012 0.000 0.771 192 G HN 0.230 nan 8.290 nan 0.000 0.545 193 V N 1.684 121.596 119.914 -0.004 0.000 2.287 193 V HA -0.176 3.946 4.120 0.003 0.000 0.248 193 V C 3.340 179.488 176.094 0.089 0.000 1.053 193 V CA 2.130 64.466 62.300 0.059 0.000 1.027 193 V CB -1.005 30.844 31.823 0.043 0.000 0.646 193 V HN 0.482 nan 8.190 nan 0.000 0.447 194 A N -1.143 121.702 122.820 0.042 0.000 1.877 194 A HA -0.242 4.079 4.320 0.003 0.000 0.216 194 A C 2.096 179.651 177.584 -0.049 0.000 1.186 194 A CA 2.010 54.037 52.037 -0.016 0.000 0.620 194 A CB -0.846 18.091 19.000 -0.105 0.000 0.822 194 A HN 0.562 nan 8.150 nan 0.000 0.443 195 Y N -0.563 119.727 120.300 -0.016 0.000 2.224 195 Y HA -0.195 4.357 4.550 0.002 0.000 0.289 195 Y C 2.625 178.526 175.900 0.002 0.000 1.146 195 Y CA 1.908 60.001 58.100 -0.012 0.000 1.182 195 Y CB -0.175 38.267 38.460 -0.030 0.000 0.983 195 Y HN 0.324 nan 8.280 nan 0.000 0.524 196 R N 0.435 121.019 120.500 0.140 0.000 2.081 196 R HA -0.132 4.209 4.340 0.003 0.000 0.235 196 R C 1.981 178.300 176.300 0.031 0.000 1.131 196 R CA 1.720 57.869 56.100 0.082 0.000 0.960 196 R CB -1.117 29.231 30.300 0.080 0.000 0.856 196 R HN 0.195 nan 8.270 nan 0.000 0.436 197 V N 1.468 121.401 119.914 0.033 0.000 2.287 197 V HA -0.284 3.838 4.120 0.003 0.000 0.248 197 V C 2.483 178.610 176.094 0.055 0.000 1.053 197 V CA 2.327 64.628 62.300 0.002 0.000 1.027 197 V CB -0.646 31.212 31.823 0.058 0.000 0.646 197 V HN 0.454 nan 8.190 nan 0.000 0.447 198 K N 0.207 120.642 120.400 0.059 0.000 2.032 198 K HA -0.251 4.071 4.320 0.003 0.000 0.209 198 K C 2.004 178.656 176.600 0.087 0.000 1.048 198 K CA 2.075 58.413 56.287 0.083 0.000 0.927 198 K CB -0.240 32.248 32.500 -0.019 0.000 0.712 198 K HN 0.446 nan 8.250 nan 0.000 0.441 199 N N 0.960 119.696 118.700 0.059 0.000 2.244 199 N HA -0.122 4.620 4.740 0.003 0.000 0.183 199 N C 1.558 177.058 175.510 -0.016 0.000 1.016 199 N CA 0.921 53.997 53.050 0.042 0.000 0.866 199 N CB -0.101 38.420 38.487 0.057 0.000 0.980 199 N HN 0.297 nan 8.380 nan 0.000 0.430 200 E N 0.154 120.302 120.200 -0.086 0.000 2.072 200 E HA -0.063 4.289 4.350 0.003 0.000 0.191 200 E C 1.784 178.176 176.600 -0.347 0.000 0.985 200 E CA 0.641 56.896 56.400 -0.241 0.000 0.801 200 E CB -0.339 29.119 29.700 -0.403 0.000 0.750 200 E HN 0.393 nan 8.360 nan 0.000 0.452 201 F N 1.571 121.395 119.950 -0.209 0.000 2.234 201 F HA -0.087 4.441 4.527 0.002 0.000 0.299 201 F C 2.081 177.839 175.800 -0.070 0.000 1.087 201 F CA 0.896 58.788 58.000 -0.180 0.000 1.340 201 F CB -0.328 38.520 39.000 -0.252 0.000 1.031 201 F HN 0.053 nan 8.300 nan 0.000 0.500 202 N N 0.051 118.812 118.700 0.102 0.000 2.025 202 N HA -0.188 4.553 4.740 0.003 0.000 0.194 202 N C 1.680 177.202 175.510 0.020 0.000 1.044 202 N CA 1.585 54.674 53.050 0.065 0.000 0.851 202 N CB -0.192 38.326 38.487 0.051 0.000 1.036 202 N HN 0.341 nan 8.380 nan 0.000 0.422 203 E N 0.113 120.305 120.200 -0.015 0.000 2.076 203 E HA -0.029 4.323 4.350 0.003 0.000 0.190 203 E C 1.289 177.864 176.600 -0.042 0.000 0.979 203 E CA 0.666 57.050 56.400 -0.026 0.000 0.807 203 E CB 0.100 29.780 29.700 -0.033 0.000 0.761 203 E HN 0.358 nan 8.360 nan 0.000 0.454 204 N N 0.506 119.156 118.700 -0.084 0.000 2.278 204 N HA -0.010 4.731 4.740 0.003 0.000 0.181 204 N C 1.476 176.945 175.510 -0.068 0.000 1.023 204 N CA 1.167 54.159 53.050 -0.096 0.000 0.862 204 N CB -0.029 38.351 38.487 -0.179 0.000 1.003 204 N HN 0.045 nan 8.380 nan 0.000 0.431 205 A N 0.336 123.123 122.820 -0.054 0.000 2.238 205 A HA 0.173 4.495 4.320 0.003 0.000 0.210 205 A C 0.214 177.833 177.584 0.058 0.000 1.179 205 A CA 0.170 52.224 52.037 0.029 0.000 0.827 205 A CB 0.107 19.192 19.000 0.143 0.000 0.856 205 A HN 0.111 nan 8.150 nan 0.000 0.488 206 K N -0.980 119.447 120.400 0.045 0.000 3.117 206 K HA -0.171 4.151 4.320 0.003 0.000 0.269 206 K C -0.151 176.486 176.600 0.062 0.000 1.098 206 K CA 1.290 57.603 56.287 0.043 0.000 0.785 206 K CB -2.572 29.945 32.500 0.028 0.000 1.242 206 K HN 0.910 nan 8.250 nan 0.000 0.491 207 I N -4.174 116.452 120.570 0.093 0.000 3.170 207 I HA 0.541 4.713 4.170 0.003 0.000 0.312 207 I C -0.102 176.072 176.117 0.096 0.000 1.085 207 I CA -0.914 60.443 61.300 0.096 0.000 0.999 207 I CB 2.410 40.485 38.000 0.124 0.000 1.233 207 I HN 0.070 nan 8.210 nan 0.000 0.467 208 E N 3.122 123.367 120.200 0.074 0.000 2.916 208 E HA 0.443 4.795 4.350 0.003 0.000 0.217 208 E C -2.512 174.116 176.600 0.048 0.000 1.100 208 E CA -2.052 54.384 56.400 0.060 0.000 0.891 208 E CB 0.752 30.477 29.700 0.041 0.000 1.311 208 E HN 0.491 nan 8.360 nan 0.000 0.421 209 P HA 0.172 nan 4.420 nan 0.000 0.286 209 P C -0.549 176.755 177.300 0.007 0.000 1.293 209 P CA -0.320 62.800 63.100 0.034 0.000 0.770 209 P CB 0.947 32.731 31.700 0.140 0.000 1.206 210 S N -2.370 113.304 115.700 -0.044 0.000 2.671 210 S HA 0.646 5.117 4.470 0.003 0.000 0.277 210 S C -1.114 173.372 174.600 -0.191 0.000 1.165 210 S CA -0.775 57.370 58.200 -0.091 0.000 0.822 210 S CB 1.289 64.451 63.200 -0.064 0.000 1.150 210 S HN 0.416 nan 8.310 nan 0.000 0.479 211 V N 0.412 120.149 119.914 -0.296 0.000 2.709 211 V HA 0.721 4.843 4.120 0.003 0.000 0.308 211 V C -1.662 174.196 176.094 -0.392 0.000 1.062 211 V CA -0.314 61.723 62.300 -0.437 0.000 0.901 211 V CB 1.741 33.072 31.823 -0.820 0.000 1.003 211 V HN 0.974 nan 8.190 nan 0.000 0.425 212 E N 6.155 126.078 120.200 -0.461 0.000 2.234 212 E HA 0.488 4.840 4.350 0.003 0.000 0.266 212 E C -1.328 175.028 176.600 -0.406 0.000 0.877 212 E CA -0.585 55.521 56.400 -0.490 0.000 0.758 212 E CB 2.373 31.506 29.700 -0.946 0.000 1.170 212 E HN 0.532 nan 8.360 nan 0.000 0.415 213 I N 3.532 123.949 120.570 -0.254 0.000 2.412 213 I HA 0.357 4.529 4.170 0.003 0.000 0.296 213 I C 0.351 176.340 176.117 -0.215 0.000 0.987 213 I CA -0.664 60.514 61.300 -0.204 0.000 1.180 213 I CB 0.983 38.926 38.000 -0.095 0.000 1.340 213 I HN 0.355 nan 8.210 nan 0.000 0.455 214 L N 7.485 128.544 121.223 -0.272 0.000 2.360 214 L HA 0.392 4.734 4.340 0.003 0.000 0.271 214 L C -1.357 175.351 176.870 -0.270 0.000 1.057 214 L CA -1.343 53.311 54.840 -0.309 0.000 0.803 214 L CB 1.251 43.072 42.059 -0.397 0.000 1.207 214 L HN 0.369 nan 8.230 nan 0.000 0.445 215 P HA -0.067 nan 4.420 nan 0.000 0.245 215 P C 0.878 178.210 177.300 0.054 0.000 1.206 215 P CA 0.406 63.451 63.100 -0.092 0.000 0.781 215 P CB 0.435 32.180 31.700 0.075 0.000 0.994 216 E N 2.086 122.319 120.200 0.054 0.000 2.097 216 E HA -0.187 4.165 4.350 0.003 0.000 0.196 216 E C 1.966 178.691 176.600 0.209 0.000 1.000 216 E CA 1.816 58.307 56.400 0.152 0.000 0.804 216 E CB -1.220 28.510 29.700 0.049 0.000 0.740 216 E HN 0.138 nan 8.360 nan 0.000 0.454 217 A N -0.460 122.407 122.820 0.079 0.000 2.121 217 A HA -0.148 4.174 4.320 0.003 0.000 0.218 217 A C 1.587 179.402 177.584 0.386 0.000 1.154 217 A CA 1.337 53.486 52.037 0.187 0.000 0.679 217 A CB -0.930 18.052 19.000 -0.030 0.000 0.795 217 A HN 0.524 nan 8.150 nan 0.000 0.458 218 H N -1.871 117.283 119.070 0.139 0.000 2.563 218 H HA 0.007 4.564 4.556 0.003 0.000 0.272 218 H C 0.722 175.881 175.328 -0.283 0.000 1.005 218 H CA 0.483 56.495 56.048 -0.061 0.000 1.171 218 H CB 0.145 29.795 29.762 -0.187 0.000 1.351 218 H HN 0.633 nan 8.280 nan 0.000 0.602 219 H N -0.573 118.621 119.070 0.206 0.000 2.672 219 H HA 0.088 4.646 4.556 0.003 0.000 0.277 219 H C 0.346 175.735 175.328 0.102 0.000 1.074 219 H CA 0.379 56.501 56.048 0.122 0.000 1.173 219 H CB 0.705 30.524 29.762 0.095 0.000 1.558 219 H HN 0.625 nan 8.280 nan 0.000 0.539 220 N N -1.493 117.327 118.700 0.200 0.000 2.694 220 N HA -0.154 4.588 4.740 0.003 0.000 0.353 220 N C 1.260 176.855 175.510 0.142 0.000 0.626 220 N CA -0.165 52.976 53.050 0.152 0.000 1.589 220 N CB -0.321 38.263 38.487 0.161 0.000 1.286 220 N HN 0.088 nan 8.380 nan 0.000 1.715 221 W N 1.951 123.275 121.300 0.039 0.000 2.305 221 W HA -0.050 4.612 4.660 0.002 0.000 0.308 221 W C 1.761 178.290 176.519 0.017 0.000 1.226 221 W CA 1.969 59.327 57.345 0.023 0.000 1.253 221 W CB -0.458 29.014 29.460 0.019 0.000 1.146 221 W HN 0.270 nan 8.180 nan 0.000 0.507 222 I N 1.381 121.829 120.570 -0.203 0.000 2.335 222 I HA -0.277 3.895 4.170 0.003 0.000 0.251 222 I C 2.219 178.043 176.117 -0.487 0.000 1.129 222 I CA 2.381 63.321 61.300 -0.600 0.000 1.402 222 I CB -0.685 37.228 38.000 -0.144 0.000 1.069 222 I HN 0.047 nan 8.210 nan 0.000 0.424 223 E N 0.099 120.137 120.200 -0.271 0.000 2.204 223 E HA -0.048 4.304 4.350 0.003 0.000 0.194 223 E C 1.987 178.454 176.600 -0.222 0.000 0.989 223 E CA 1.236 57.516 56.400 -0.201 0.000 0.824 223 E CB -0.442 29.195 29.700 -0.106 0.000 0.756 223 E HN 0.504 nan 8.360 nan 0.000 0.477 224 G N -0.653 107.986 108.800 -0.269 0.000 3.126 224 G HA2 -0.014 3.948 3.960 0.003 0.000 0.224 224 G HA3 -0.014 3.948 3.960 0.003 0.000 0.224 224 G C 0.189 174.911 174.900 -0.296 0.000 1.142 224 G CA 0.103 45.074 45.100 -0.216 0.000 0.759 224 G HN 0.183 nan 8.290 nan 0.000 0.550 225 S N 1.055 116.420 115.700 -0.559 0.000 2.546 225 S HA 0.121 4.593 4.470 0.003 0.000 0.290 225 S C 1.055 175.510 174.600 -0.241 0.000 1.262 225 S CA 0.731 58.596 58.200 -0.559 0.000 1.083 225 S CB 0.319 62.954 63.200 -0.942 0.000 0.859 225 S HN 0.648 nan 8.310 nan 0.000 0.495 226 E N 3.527 123.664 120.200 -0.104 0.000 2.753 226 E HA 0.244 4.595 4.350 0.003 0.000 0.218 226 E C -0.012 176.575 176.600 -0.021 0.000 0.956 226 E CA -0.541 55.821 56.400 -0.062 0.000 1.244 226 E CB 0.357 30.023 29.700 -0.057 0.000 1.114 226 E HN 0.505 nan 8.360 nan 0.000 0.530 227 R N 0.889 121.399 120.500 0.016 0.000 2.873 227 R HA 0.710 5.052 4.340 0.003 0.000 0.264 227 R C -0.287 176.023 176.300 0.018 0.000 1.026 227 R CA -0.639 55.472 56.100 0.018 0.000 1.002 227 R CB 1.578 31.903 30.300 0.041 0.000 1.174 227 R HN 0.119 nan 8.270 nan 0.000 0.488 228 A N 1.182 123.986 122.820 -0.026 0.000 2.507 228 A HA 0.260 4.581 4.320 0.003 0.000 0.235 228 A C -0.144 177.421 177.584 -0.033 0.000 1.070 228 A CA 0.016 52.027 52.037 -0.044 0.000 0.768 228 A CB 0.330 19.270 19.000 -0.100 0.000 1.011 228 A HN 0.347 nan 8.150 nan 0.000 0.502 229 V N 2.446 122.353 119.914 -0.012 0.000 2.540 229 V HA 0.439 4.561 4.120 0.003 0.000 0.302 229 V C -0.458 175.619 176.094 -0.028 0.000 1.035 229 V CA -0.481 61.827 62.300 0.013 0.000 0.873 229 V CB 1.815 33.711 31.823 0.122 0.000 0.992 229 V HN 0.640 nan 8.190 nan 0.000 0.428 230 V N 4.242 124.120 119.914 -0.060 0.000 2.350 230 V HA 0.749 4.871 4.120 0.003 0.000 0.285 230 V C 0.336 176.458 176.094 0.047 0.000 1.014 230 V CA -0.434 61.879 62.300 0.021 0.000 0.831 230 V CB 1.524 33.314 31.823 -0.054 0.000 1.000 230 V HN 0.989 nan 8.190 nan 0.000 0.433 231 A N 6.439 129.317 122.820 0.097 0.000 2.312 231 A HA 0.929 5.250 4.320 0.003 0.000 0.328 231 A C -0.746 176.893 177.584 0.092 0.000 1.158 231 A CA -0.526 51.541 52.037 0.050 0.000 0.821 231 A CB 0.841 19.860 19.000 0.033 0.000 1.170 231 A HN 0.782 nan 8.150 nan 0.000 0.490 232 L N 1.088 122.319 121.223 0.013 0.000 2.346 232 L HA 0.749 5.090 4.340 0.003 0.000 0.274 232 L C 0.305 177.136 176.870 -0.065 0.000 1.007 232 L CA -0.432 54.395 54.840 -0.022 0.000 0.818 232 L CB 2.152 44.171 42.059 -0.067 0.000 1.284 232 L HN 0.794 nan 8.230 nan 0.000 0.424 233 T N 0.232 114.736 114.554 -0.084 0.000 2.778 233 T HA 0.661 5.013 4.350 0.003 0.000 0.293 233 T C -1.513 173.114 174.700 -0.123 0.000 1.144 233 T CA -0.385 61.661 62.100 -0.090 0.000 1.010 233 T CB 2.095 70.923 68.868 -0.065 0.000 1.325 233 T HN 0.616 nan 8.240 nan 0.000 0.515 234 S N 0.368 115.994 115.700 -0.123 0.000 2.537 234 S HA 0.556 5.028 4.470 0.003 0.000 0.271 234 S C -2.364 172.113 174.600 -0.205 0.000 1.148 234 S CA -1.103 57.000 58.200 -0.162 0.000 0.868 234 S CB 2.017 65.141 63.200 -0.127 0.000 1.115 234 S HN 0.524 nan 8.310 nan 0.000 0.461 235 P HA 0.012 nan 4.420 nan 0.000 0.230 235 P C 0.597 177.686 177.300 -0.351 0.000 1.158 235 P CA 0.880 63.774 63.100 -0.343 0.000 0.769 235 P CB -0.138 31.315 31.700 -0.412 0.000 0.807 236 H N -0.269 118.718 119.070 -0.140 0.000 2.562 236 H HA 0.187 4.744 4.556 0.003 0.000 0.267 236 H C 1.481 176.589 175.328 -0.367 0.000 0.959 236 H CA -0.114 55.767 56.048 -0.278 0.000 1.204 236 H CB 0.117 29.632 29.762 -0.412 0.000 1.430 236 H HN 0.275 nan 8.280 nan 0.000 0.545 237 I N -0.180 120.291 120.570 -0.165 0.000 3.021 237 I HA 0.366 4.538 4.170 0.003 0.000 0.303 237 I C -2.371 173.664 176.117 -0.137 0.000 1.044 237 I CA -2.285 58.919 61.300 -0.160 0.000 1.266 237 I CB 0.344 38.302 38.000 -0.070 0.000 1.447 237 I HN -0.286 nan 8.210 nan 0.000 0.593 238 P HA -0.023 nan 4.420 nan 0.000 0.266 238 P C 0.286 177.510 177.300 -0.127 0.000 1.193 238 P CA -0.177 62.799 63.100 -0.206 0.000 0.770 238 P CB 0.456 31.910 31.700 -0.409 0.000 0.836 239 K N 3.047 123.390 120.400 -0.095 0.000 2.074 239 K HA -0.225 4.097 4.320 0.003 0.000 0.209 239 K C 1.262 177.845 176.600 -0.028 0.000 1.048 239 K CA 2.065 58.322 56.287 -0.051 0.000 0.926 239 K CB -0.301 32.175 32.500 -0.040 0.000 0.713 239 K HN 0.356 nan 8.250 nan 0.000 0.444 240 E N -0.569 119.599 120.200 -0.054 0.000 2.118 240 E HA -0.147 4.205 4.350 0.003 0.000 0.195 240 E C 2.001 178.662 176.600 0.102 0.000 0.992 240 E CA 1.469 57.869 56.400 0.001 0.000 0.804 240 E CB -0.232 29.448 29.700 -0.034 0.000 0.741 240 E HN 0.582 nan 8.360 nan 0.000 0.458 241 H N -0.168 118.878 119.070 -0.040 0.000 2.363 241 H HA -0.031 4.527 4.556 0.003 0.000 0.301 241 H C 2.067 177.365 175.328 -0.051 0.000 1.074 241 H CA 0.882 56.897 56.048 -0.055 0.000 1.354 241 H CB 0.171 29.885 29.762 -0.080 0.000 1.397 241 H HN 0.188 nan 8.280 nan 0.000 0.516 242 Q N 0.509 120.354 119.800 0.076 0.000 2.096 242 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 242 Q C 2.106 178.121 176.000 0.025 0.000 0.982 242 Q CA 1.029 56.842 55.803 0.017 0.000 0.850 242 Q CB 0.127 28.856 28.738 -0.015 0.000 0.901 242 Q HN 0.467 nan 8.270 nan 0.000 0.422 243 E N 0.423 120.645 120.200 0.038 0.000 2.110 243 E HA -0.135 4.216 4.350 0.003 0.000 0.193 243 E C 2.007 178.655 176.600 0.081 0.000 0.988 243 E CA 0.731 57.158 56.400 0.046 0.000 0.804 243 E CB -0.026 29.699 29.700 0.041 0.000 0.745 243 E HN 0.239 nan 8.360 nan 0.000 0.458 244 R N 0.446 121.007 120.500 0.101 0.000 2.081 244 R HA -0.075 4.266 4.340 0.003 0.000 0.235 244 R C 2.462 178.846 176.300 0.139 0.000 1.131 244 R CA 0.715 56.909 56.100 0.156 0.000 0.960 244 R CB -0.906 29.413 30.300 0.032 0.000 0.856 244 R HN 0.104 nan 8.270 nan 0.000 0.436 245 V N 1.558 121.499 119.914 0.044 0.000 2.307 245 V HA -0.234 3.888 4.120 0.003 0.000 0.245 245 V C 2.607 178.737 176.094 0.060 0.000 1.045 245 V CA 1.738 64.055 62.300 0.028 0.000 1.024 245 V CB -0.515 31.298 31.823 -0.017 0.000 0.651 245 V HN 0.326 nan 8.190 nan 0.000 0.449 246 K N 0.421 120.847 120.400 0.045 0.000 2.044 246 K HA -0.236 4.086 4.320 0.003 0.000 0.210 246 K C 2.154 178.782 176.600 0.046 0.000 1.049 246 K CA 1.855 58.161 56.287 0.032 0.000 0.927 246 K CB -0.375 32.136 32.500 0.018 0.000 0.713 246 K HN 0.431 nan 8.250 nan 0.000 0.443 247 A N 0.401 123.262 122.820 0.068 0.000 2.019 247 A HA -0.115 4.206 4.320 0.003 0.000 0.219 247 A C 2.086 179.699 177.584 0.048 0.000 1.164 247 A CA 2.020 54.081 52.037 0.040 0.000 0.644 247 A CB -0.754 18.263 19.000 0.027 0.000 0.805 247 A HN 0.462 nan 8.150 nan 0.000 0.449 248 T N 0.162 114.814 114.554 0.163 0.000 2.701 248 T HA -0.139 4.213 4.350 0.003 0.000 0.263 248 T C 2.004 176.778 174.700 0.124 0.000 1.040 248 T CA 2.077 64.313 62.100 0.227 0.000 1.147 248 T CB -0.821 68.248 68.868 0.335 0.000 0.865 248 T HN 0.622 nan 8.240 nan 0.000 0.426 249 V N 0.790 120.758 119.914 0.089 0.000 2.626 249 V HA -0.104 4.018 4.120 0.003 0.000 0.252 249 V C 2.077 178.183 176.094 0.020 0.000 1.067 249 V CA 1.497 63.829 62.300 0.052 0.000 1.081 249 V CB -0.966 30.877 31.823 0.032 0.000 0.686 249 V HN 0.441 nan 8.190 nan 0.000 0.468 250 E N 0.623 120.829 120.200 0.010 0.000 2.160 250 E HA -0.142 4.210 4.350 0.003 0.000 0.195 250 E C 2.049 178.634 176.600 -0.025 0.000 0.991 250 E CA 1.984 58.377 56.400 -0.012 0.000 0.810 250 E CB -0.232 29.456 29.700 -0.019 0.000 0.742 250 E HN 0.707 nan 8.360 nan 0.000 0.466 251 I N -0.184 120.369 120.570 -0.029 0.000 2.364 251 I HA -0.129 4.043 4.170 0.003 0.000 0.241 251 I C 2.163 178.247 176.117 -0.055 0.000 1.082 251 I CA 0.562 61.828 61.300 -0.056 0.000 1.401 251 I CB 0.148 38.095 38.000 -0.089 0.000 1.126 251 I HN 0.008 nan 8.210 nan 0.000 0.429 252 V N -1.575 118.320 119.914 -0.033 0.000 3.621 252 V HA 0.581 4.702 4.120 0.003 0.000 0.285 252 V C 1.017 177.108 176.094 -0.005 0.000 1.346 252 V CA 0.100 62.377 62.300 -0.039 0.000 1.104 252 V CB -0.934 30.854 31.823 -0.059 0.000 0.913 252 V HN 0.553 nan 8.190 nan 0.000 0.432 253 G N 0.205 109.008 108.800 0.006 0.000 2.553 253 G HA2 0.331 4.292 3.960 0.003 0.000 0.242 253 G HA3 0.331 4.292 3.960 0.003 0.000 0.242 253 G C 0.596 175.511 174.900 0.025 0.000 1.277 253 G CA -0.076 45.028 45.100 0.006 0.000 0.910 253 G HN 2.539 nan 8.290 nan 0.000 0.576 254 G N -2.598 106.209 108.800 0.011 0.000 2.612 254 G HA2 0.417 4.378 3.960 0.003 0.000 0.686 254 G HA3 0.417 4.378 3.960 0.003 0.000 0.686 254 G C -0.074 174.829 174.900 0.006 0.000 1.274 254 G CA 0.480 45.590 45.100 0.016 0.000 0.849 254 G HN 2.076 nan 8.290 nan 0.000 0.595 255 S N -0.829 114.881 115.700 0.016 0.000 2.632 255 S HA 0.746 5.217 4.470 0.003 0.000 0.271 255 S C 0.444 175.046 174.600 0.003 0.000 1.260 255 S CA -0.234 57.953 58.200 -0.022 0.000 1.010 255 S CB 1.036 64.234 63.200 -0.003 0.000 0.965 255 S HN 0.655 nan 8.310 nan 0.000 0.534 256 I N 2.165 122.674 120.570 -0.103 0.000 2.447 256 I HA 0.326 4.498 4.170 0.003 0.000 0.287 256 I C -1.542 174.483 176.117 -0.154 0.000 1.023 256 I CA -0.523 60.750 61.300 -0.046 0.000 1.083 256 I CB 1.254 39.227 38.000 -0.045 0.000 1.245 256 I HN 0.543 nan 8.210 nan 0.000 0.434 257 Y N 4.492 124.780 120.300 -0.020 0.000 2.341 257 Y HA 0.664 5.216 4.550 0.003 0.000 0.337 257 Y C 0.468 176.286 175.900 -0.137 0.000 1.014 257 Y CA -0.709 57.370 58.100 -0.035 0.000 1.111 257 Y CB 1.897 40.378 38.460 0.036 0.000 1.194 257 Y HN 0.569 nan 8.280 nan 0.000 0.462 258 A N 3.298 126.109 122.820 -0.014 0.000 2.290 258 A HA 0.764 5.086 4.320 0.003 0.000 0.310 258 A C -1.087 176.399 177.584 -0.163 0.000 1.202 258 A CA -0.585 51.395 52.037 -0.095 0.000 0.837 258 A CB 0.453 19.409 19.000 -0.074 0.000 1.139 258 A HN 0.537 nan 8.150 nan 0.000 0.509 259 V N 2.807 122.583 119.914 -0.230 0.000 2.540 259 V HA 0.276 4.397 4.120 0.003 0.000 0.302 259 V C -0.097 175.937 176.094 -0.100 0.000 1.035 259 V CA -0.674 61.472 62.300 -0.256 0.000 0.873 259 V CB 1.689 33.245 31.823 -0.444 0.000 0.992 259 V HN 0.988 nan 8.190 nan 0.000 0.428 260 E N 4.495 124.677 120.200 -0.030 0.000 2.257 260 E HA 0.230 4.582 4.350 0.003 0.000 0.278 260 E C 0.006 176.575 176.600 -0.052 0.000 1.049 260 E CA -0.350 56.055 56.400 0.008 0.000 0.876 260 E CB 0.817 30.480 29.700 -0.062 0.000 1.035 260 E HN 0.462 nan 8.360 nan 0.000 0.419 261 M N 3.072 122.796 119.600 0.206 0.000 2.631 261 M HA 0.070 4.551 4.480 0.003 0.000 0.241 261 M C -0.476 176.166 176.300 0.571 0.000 1.255 261 M CA 0.091 55.548 55.300 0.262 0.000 0.983 261 M CB -1.328 31.357 32.600 0.142 0.000 1.580 261 M HN 0.459 nan 8.290 nan 0.000 0.464 262 H N -2.641 116.728 119.070 0.498 0.000 2.495 262 H HA 0.410 4.967 4.556 0.003 0.000 0.350 262 H C -2.138 173.296 175.328 0.176 0.000 1.202 262 H CA -2.402 53.780 56.048 0.224 0.000 1.322 262 H CB -0.792 28.927 29.762 -0.070 0.000 1.544 262 H HN -0.170 nan 8.280 nan 0.000 0.565 263 P HA -0.207 nan 4.420 nan 0.000 0.216 263 P C 1.392 178.847 177.300 0.259 0.000 1.150 263 P CA 2.044 65.205 63.100 0.103 0.000 0.843 263 P CB 0.211 31.806 31.700 -0.174 0.000 0.787 264 K N -0.424 120.130 120.400 0.257 0.000 2.032 264 K HA -0.112 4.209 4.320 0.003 0.000 0.209 264 K C 2.223 179.049 176.600 0.377 0.000 1.048 264 K CA 1.925 58.365 56.287 0.256 0.000 0.927 264 K CB -1.052 31.507 32.500 0.098 0.000 0.712 264 K HN 0.084 nan 8.250 nan 0.000 0.441 265 G N 0.209 109.338 108.800 0.549 0.000 2.408 265 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 265 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 265 G C 1.467 176.550 174.900 0.305 0.000 1.150 265 G CA 0.751 46.045 45.100 0.324 0.000 0.776 265 G HN 0.207 nan 8.290 nan 0.000 0.542 266 V N 0.809 120.931 119.914 0.347 0.000 2.323 266 V HA -0.060 4.062 4.120 0.003 0.000 0.244 266 V C 2.892 179.218 176.094 0.386 0.000 1.041 266 V CA 1.275 63.793 62.300 0.363 0.000 1.025 266 V CB -0.377 31.689 31.823 0.404 0.000 0.656 266 V HN 0.323 nan 8.190 nan 0.000 0.451 267 L N -0.275 121.171 121.223 0.370 0.000 2.083 267 L HA -0.152 4.190 4.340 0.003 0.000 0.209 267 L C 2.610 179.743 176.870 0.438 0.000 1.083 267 L CA 1.509 56.594 54.840 0.408 0.000 0.752 267 L CB -0.554 41.690 42.059 0.309 0.000 0.899 267 L HN 0.314 nan 8.230 nan 0.000 0.433 268 S N -0.271 115.633 115.700 0.340 0.000 2.356 268 S HA -0.199 4.273 4.470 0.003 0.000 0.223 268 S C 1.793 176.524 174.600 0.219 0.000 1.032 268 S CA 1.390 59.747 58.200 0.262 0.000 1.005 268 S CB -0.413 62.930 63.200 0.238 0.000 0.867 268 S HN 0.390 nan 8.310 nan 0.000 0.449 269 F N 2.136 122.158 119.950 0.121 0.000 2.102 269 F HA -0.041 4.487 4.527 0.003 0.000 0.298 269 F C 1.816 177.625 175.800 0.016 0.000 1.105 269 F CA 1.256 59.293 58.000 0.061 0.000 1.239 269 F CB -0.190 38.854 39.000 0.073 0.000 0.991 269 F HN 0.073 nan 8.300 nan 0.000 0.474 270 L N 0.130 121.377 121.223 0.040 0.000 2.201 270 L HA -0.149 4.193 4.340 0.003 0.000 0.212 270 L C 2.685 179.402 176.870 -0.254 0.000 1.105 270 L CA 0.788 55.580 54.840 -0.081 0.000 0.775 270 L CB -0.724 41.483 42.059 0.247 0.000 0.913 270 L HN 0.140 nan 8.230 nan 0.000 0.440 271 R N 0.725 121.086 120.500 -0.232 0.000 2.073 271 R HA -0.182 4.160 4.340 0.003 0.000 0.234 271 R C 1.609 177.524 176.300 -0.641 0.000 1.134 271 R CA 2.006 57.681 56.100 -0.709 0.000 0.952 271 R CB -0.313 29.765 30.300 -0.369 0.000 0.850 271 R HN 0.321 nan 8.270 nan 0.000 0.433 272 D N 0.134 120.273 120.400 -0.434 0.000 2.117 272 D HA -0.122 4.520 4.640 0.003 0.000 0.197 272 D C 2.006 177.972 176.300 -0.555 0.000 0.987 272 D CA 1.061 54.810 54.000 -0.419 0.000 0.829 272 D CB -0.207 40.431 40.800 -0.270 0.000 0.961 272 D HN 0.069 nan 8.370 nan 0.000 0.460 273 V N 0.948 120.447 119.914 -0.692 0.000 2.343 273 V HA -0.173 3.948 4.120 0.003 0.000 0.247 273 V C 2.533 178.135 176.094 -0.820 0.000 1.051 273 V CA 2.040 63.917 62.300 -0.705 0.000 1.036 273 V CB -1.035 30.357 31.823 -0.720 0.000 0.654 273 V HN 0.256 nan 8.190 nan 0.000 0.451 274 G N -0.020 108.196 108.800 -0.972 0.000 2.446 274 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 274 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 274 G C 1.576 175.688 174.900 -1.312 0.000 1.168 274 G CA 1.205 45.409 45.100 -1.494 0.000 0.771 274 G HN 0.486 nan 8.290 nan 0.000 0.551 275 I N 1.431 121.386 120.570 -1.025 0.000 2.163 275 I HA -0.206 3.966 4.170 0.003 0.000 0.243 275 I C 3.320 179.173 176.117 -0.441 0.000 1.085 275 I CA 1.031 61.974 61.300 -0.594 0.000 1.347 275 I CB -0.275 37.472 38.000 -0.421 0.000 1.044 275 I HN 0.256 nan 8.210 nan 0.000 0.408 276 A N 0.843 123.399 122.820 -0.440 0.000 1.908 276 A HA -0.246 4.075 4.320 0.003 0.000 0.218 276 A C 2.511 179.903 177.584 -0.320 0.000 1.181 276 A CA 2.368 54.243 52.037 -0.270 0.000 0.627 276 A CB -0.891 18.016 19.000 -0.155 0.000 0.818 276 A HN 0.547 nan 8.150 nan 0.000 0.445 277 S N -0.532 114.724 115.700 -0.739 0.000 2.383 277 S HA -0.098 4.374 4.470 0.003 0.000 0.227 277 S C 1.731 176.093 174.600 -0.396 0.000 1.026 277 S CA 1.359 59.018 58.200 -0.902 0.000 0.981 277 S CB -0.822 61.520 63.200 -1.430 0.000 0.818 277 S HN 0.241 nan 8.310 nan 0.000 0.472 278 V N 2.215 121.924 119.914 -0.342 0.000 2.358 278 V HA -0.117 4.005 4.120 0.003 0.000 0.246 278 V C 2.691 178.722 176.094 -0.105 0.000 1.047 278 V CA 1.946 64.142 62.300 -0.174 0.000 1.035 278 V CB -0.671 31.074 31.823 -0.130 0.000 0.658 278 V HN 0.491 nan 8.190 nan 0.000 0.452 279 K N -0.373 119.963 120.400 -0.108 0.000 2.057 279 K HA -0.171 4.151 4.320 0.003 0.000 0.207 279 K C 2.091 178.695 176.600 0.007 0.000 1.049 279 K CA 1.352 57.618 56.287 -0.035 0.000 0.931 279 K CB -0.345 32.145 32.500 -0.016 0.000 0.714 279 K HN 0.266 nan 8.250 nan 0.000 0.440 280 L N 1.115 122.353 121.223 0.024 0.000 2.056 280 L HA -0.086 4.256 4.340 0.003 0.000 0.207 280 L C 2.168 179.068 176.870 0.050 0.000 1.078 280 L CA 1.659 56.549 54.840 0.083 0.000 0.749 280 L CB -0.703 41.478 42.059 0.204 0.000 0.901 280 L HN 0.113 nan 8.230 nan 0.000 0.433 281 A N -0.632 122.195 122.820 0.010 0.000 1.892 281 A HA -0.321 4.001 4.320 0.003 0.000 0.218 281 A C 2.338 179.926 177.584 0.007 0.000 1.188 281 A CA 2.064 54.103 52.037 0.003 0.000 0.631 281 A CB -0.828 18.156 19.000 -0.026 0.000 0.822 281 A HN 0.640 nan 8.150 nan 0.000 0.447 282 E N -0.317 119.884 120.200 0.001 0.000 2.051 282 E HA -0.188 4.164 4.350 0.003 0.000 0.192 282 E C 1.899 178.507 176.600 0.014 0.000 0.991 282 E CA 1.394 57.797 56.400 0.005 0.000 0.799 282 E CB -0.247 29.455 29.700 0.003 0.000 0.748 282 E HN 0.669 nan 8.360 nan 0.000 0.449 283 I N 0.587 121.171 120.570 0.023 0.000 2.226 283 I HA -0.262 3.910 4.170 0.003 0.000 0.245 283 I C 2.471 178.604 176.117 0.026 0.000 1.100 283 I CA 1.162 62.478 61.300 0.027 0.000 1.374 283 I CB -0.178 37.845 38.000 0.038 0.000 1.057 283 I HN 0.062 nan 8.210 nan 0.000 0.413 284 R N 0.711 121.229 120.500 0.030 0.000 2.276 284 R HA 0.074 4.416 4.340 0.003 0.000 0.203 284 R C 1.288 177.599 176.300 0.020 0.000 1.017 284 R CA 0.700 56.817 56.100 0.028 0.000 1.010 284 R CB -0.058 30.265 30.300 0.038 0.000 0.900 284 R HN 0.508 nan 8.270 nan 0.000 0.469 285 G N 1.388 110.197 108.800 0.015 0.000 2.160 285 G HA2 -0.249 3.713 3.960 0.003 0.000 0.244 285 G HA3 -0.249 3.713 3.960 0.003 0.000 0.244 285 G C 0.080 174.985 174.900 0.009 0.000 1.022 285 G CA 0.307 45.413 45.100 0.010 0.000 0.741 285 G HN 0.280 nan 8.290 nan 0.000 0.508 286 V N -2.760 117.159 119.914 0.008 0.000 2.715 286 V HA 0.823 4.945 4.120 0.003 0.000 0.310 286 V C 0.279 176.372 176.094 -0.001 0.000 1.054 286 V CA -1.593 60.710 62.300 0.005 0.000 0.928 286 V CB 2.067 33.896 31.823 0.009 0.000 1.007 286 V HN 0.308 nan 8.190 nan 0.000 0.437 287 N N 5.040 123.738 118.700 -0.003 0.000 2.420 287 N HA 0.332 5.073 4.740 0.003 0.000 0.262 287 N C -1.380 174.121 175.510 -0.014 0.000 1.144 287 N CA -1.999 51.046 53.050 -0.008 0.000 0.952 287 N CB 1.494 39.977 38.487 -0.008 0.000 1.081 287 N HN 0.594 nan 8.380 nan 0.000 0.480 288 P HA -0.100 nan 4.420 nan 0.000 0.222 288 P C 1.432 178.715 177.300 -0.028 0.000 1.153 288 P CA 0.320 63.404 63.100 -0.027 0.000 0.798 288 P CB 0.553 32.234 31.700 -0.033 0.000 0.796 289 L N 0.290 121.496 121.223 -0.028 0.000 2.068 289 L HA 0.234 4.576 4.340 0.003 0.000 0.204 289 L C 1.150 177.998 176.870 -0.036 0.000 1.076 289 L CA 0.838 55.655 54.840 -0.038 0.000 0.753 289 L CB -1.522 40.513 42.059 -0.041 0.000 0.910 289 L HN -0.182 nan 8.230 nan 0.000 0.439 290 A N -0.456 122.349 122.820 -0.026 0.000 2.520 290 A HA 0.386 4.707 4.320 0.003 0.000 0.245 290 A C 0.366 177.939 177.584 -0.019 0.000 1.072 290 A CA 0.514 52.538 52.037 -0.021 0.000 0.761 290 A CB -0.596 18.396 19.000 -0.014 0.000 1.004 290 A HN 0.530 nan 8.150 nan 0.000 0.499 291 T N 1.165 115.707 114.554 -0.019 0.000 3.401 291 T HA 0.470 4.822 4.350 0.003 0.000 0.341 291 T C -1.874 172.820 174.700 -0.010 0.000 1.674 291 T CA -1.139 60.952 62.100 -0.016 0.000 1.600 291 T CB 1.008 69.863 68.868 -0.022 0.000 0.974 291 T HN 0.461 nan 8.240 nan 0.000 0.672 292 P HA -0.088 nan 4.420 nan 0.000 0.220 292 P C 1.349 178.648 177.300 -0.001 0.000 1.148 292 P CA 0.771 63.870 63.100 -0.003 0.000 0.803 292 P CB 0.317 32.016 31.700 -0.001 0.000 0.782 293 R N -0.370 120.130 120.500 0.000 0.000 2.073 293 R HA 0.063 4.404 4.340 0.003 0.000 0.229 293 R C 2.651 178.951 176.300 0.000 0.000 1.120 293 R CA 0.930 57.032 56.100 0.003 0.000 0.967 293 R CB -0.859 29.445 30.300 0.005 0.000 0.862 293 R HN 0.224 nan 8.270 nan 0.000 0.436 294 I N 1.570 122.138 120.570 -0.004 0.000 2.163 294 I HA -0.294 3.878 4.170 0.003 0.000 0.243 294 I C 1.565 177.678 176.117 -0.007 0.000 1.085 294 I CA 1.411 62.706 61.300 -0.008 0.000 1.347 294 I CB -0.365 37.627 38.000 -0.014 0.000 1.044 294 I HN 0.103 nan 8.210 nan 0.000 0.408 295 D N 1.013 121.410 120.400 -0.006 0.000 2.117 295 D HA -0.128 4.514 4.640 0.003 0.000 0.198 295 D C 2.252 178.553 176.300 0.001 0.000 0.982 295 D CA 1.522 55.520 54.000 -0.003 0.000 0.828 295 D CB -0.266 40.532 40.800 -0.003 0.000 0.967 295 D HN 0.347 nan 8.370 nan 0.000 0.464 296 A N 0.556 123.378 122.820 0.002 0.000 1.933 296 A HA -0.113 4.208 4.320 0.003 0.000 0.218 296 A C 2.338 179.926 177.584 0.007 0.000 1.175 296 A CA 0.885 52.925 52.037 0.005 0.000 0.628 296 A CB -0.782 18.222 19.000 0.006 0.000 0.814 296 A HN 0.203 nan 8.150 nan 0.000 0.444 297 L N -0.822 120.405 121.223 0.005 0.000 2.083 297 L HA -0.186 4.155 4.340 0.003 0.000 0.209 297 L C 2.530 179.404 176.870 0.008 0.000 1.083 297 L CA 1.568 56.412 54.840 0.007 0.000 0.752 297 L CB -0.308 41.753 42.059 0.004 0.000 0.899 297 L HN 0.341 nan 8.230 nan 0.000 0.433 298 K N -0.353 120.049 120.400 0.003 0.000 2.148 298 K HA -0.128 4.194 4.320 0.003 0.000 0.204 298 K C 2.192 178.799 176.600 0.012 0.000 1.050 298 K CA 1.026 57.315 56.287 0.004 0.000 0.942 298 K CB -0.062 32.437 32.500 -0.001 0.000 0.724 298 K HN 0.269 nan 8.250 nan 0.000 0.446 299 R N 0.273 120.779 120.500 0.011 0.000 2.115 299 R HA -0.105 4.237 4.340 0.003 0.000 0.230 299 R C 2.275 178.585 176.300 0.018 0.000 1.111 299 R CA 1.089 57.198 56.100 0.014 0.000 0.976 299 R CB -0.105 30.202 30.300 0.011 0.000 0.870 299 R HN 0.020 nan 8.270 nan 0.000 0.445 300 R N 0.692 121.203 120.500 0.018 0.000 2.127 300 R HA 0.057 4.399 4.340 0.003 0.000 0.217 300 R C 1.332 177.650 176.300 0.029 0.000 1.074 300 R CA 1.208 57.321 56.100 0.022 0.000 0.991 300 R CB 0.218 30.529 30.300 0.019 0.000 0.895 300 R HN 0.171 nan 8.270 nan 0.000 0.450 301 L N -0.861 120.382 121.223 0.033 0.000 3.086 301 L HA 0.380 4.721 4.340 0.003 0.000 0.274 301 L C 0.444 177.350 176.870 0.061 0.000 1.184 301 L CA -0.314 54.556 54.840 0.051 0.000 1.002 301 L CB 0.575 42.668 42.059 0.058 0.000 1.383 301 L HN 0.148 nan 8.230 nan 0.000 0.582 302 Q N 0.000 119.826 119.800 0.043 0.000 2.315 302 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 302 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 302 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481