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 2osu_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKELIKEHX XXINPALQLH DWVEYYRPFA ANGQSANYIP ALGKVNDSQL DATA SEQUENCE GICVLEPDGT XIHAGDWNVS FTXQSISKVI SFIAACXSRG IPYVLDRVDV DATA SEQUENCE EPXXXXXXXX XXXXXXXXGK PFNPXINAGA LTIASILPGE SAYEKLEFLY DATA SEQUENCE SVXETLIGKR PRIHEEVFRS EWETAHRNRA LAYYLKETNF LEAEVEETLE DATA SEQUENCE VYLKQCAXES TTEDIALIGL ILAHDGYHPI RHEQVIPKDV AKLAKALXLT DATA SEQUENCE CGXYNASGKY AAFVGVPAKS GVSGGIXALV PPSAXXXQPF QSGCGIGIYG DATA SEQUENCE PAIDEYGNSL TGGXLLKHXA QEWELSIF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 E N 2.825 123.026 120.200 0.002 0.000 2.310 3 E HA 0.528 4.903 4.350 0.041 0.000 0.243 3 E C -1.398 175.202 176.600 -0.001 0.000 1.027 3 E CA -1.035 55.366 56.400 0.001 0.000 0.887 3 E CB 0.938 30.637 29.700 -0.002 0.000 1.828 3 E HN 0.183 nan 8.360 nan 0.000 0.456 4 L N 0.677 121.897 121.223 -0.004 0.000 2.286 4 L HA 0.489 4.853 4.340 0.041 0.000 0.265 4 L C -0.573 176.284 176.870 -0.020 0.000 1.012 4 L CA -1.058 53.776 54.840 -0.010 0.000 0.818 4 L CB 1.853 43.908 42.059 -0.007 0.000 1.337 4 L HN 0.571 nan 8.230 nan 0.000 0.438 5 I N 1.701 122.252 120.570 -0.032 0.000 2.342 5 I HA 0.238 4.432 4.170 0.041 0.000 0.291 5 I C -0.551 175.521 176.117 -0.074 0.000 1.010 5 I CA -0.497 60.773 61.300 -0.050 0.000 1.308 5 I CB 0.889 38.858 38.000 -0.051 0.000 1.400 5 I HN 0.605 nan 8.210 nan 0.000 0.488 6 K N 6.817 127.172 120.400 -0.075 0.000 2.234 6 K HA 0.360 4.705 4.320 0.041 0.000 0.282 6 K C -0.443 176.067 176.600 -0.150 0.000 1.039 6 K CA -0.447 55.788 56.287 -0.087 0.000 0.928 6 K CB 1.529 33.997 32.500 -0.054 0.000 1.039 6 K HN 0.539 nan 8.250 nan 0.000 0.470 7 E N 1.176 121.255 120.200 -0.202 0.000 3.158 7 E HA 0.261 4.636 4.350 0.041 0.000 0.260 7 E C -0.051 176.350 176.600 -0.332 0.000 0.630 7 E CA -0.761 55.378 56.400 -0.436 0.000 1.795 7 E CB 0.401 29.802 29.700 -0.497 0.000 1.938 7 E HN 0.481 nan 8.360 nan 0.000 0.442 13 N N 3.286 121.975 118.700 -0.017 0.000 2.501 13 N HA 0.421 5.185 4.740 0.041 0.000 0.245 13 N C -2.120 173.359 175.510 -0.052 0.000 0.974 13 N CA -1.696 51.320 53.050 -0.057 0.000 0.941 13 N CB 2.106 40.567 38.487 -0.043 0.000 1.122 13 N HN 0.036 nan 8.380 nan 0.000 0.507 14 P HA -0.060 nan 4.420 nan 0.000 0.217 14 P C 0.920 178.245 177.300 0.042 0.000 1.150 14 P CA 0.982 64.061 63.100 -0.035 0.000 0.832 14 P CB 0.397 31.895 31.700 -0.336 0.000 0.787 15 A N -0.549 122.251 122.820 -0.033 0.000 1.898 15 A HA -0.149 4.196 4.320 0.041 0.000 0.216 15 A C 2.232 179.787 177.584 -0.047 0.000 1.181 15 A CA 1.348 53.361 52.037 -0.041 0.000 0.620 15 A CB -1.619 17.326 19.000 -0.091 0.000 0.819 15 A HN 0.102 nan 8.150 nan 0.000 0.442 16 L N -0.910 120.273 121.223 -0.067 0.000 2.046 16 L HA -0.264 4.101 4.340 0.041 0.000 0.208 16 L C 2.945 179.730 176.870 -0.142 0.000 1.077 16 L CA 1.662 56.461 54.840 -0.069 0.000 0.747 16 L CB -0.585 41.441 42.059 -0.055 0.000 0.896 16 L HN 0.496 nan 8.230 nan 0.000 0.432 17 Q N -0.250 119.382 119.800 -0.280 0.000 2.050 17 Q HA -0.203 4.161 4.340 0.041 0.000 0.202 17 Q C 2.398 177.753 176.000 -1.075 0.000 0.980 17 Q CA 1.330 56.644 55.803 -0.816 0.000 0.840 17 Q CB -0.153 28.063 28.738 -0.869 0.000 0.898 17 Q HN 0.498 nan 8.270 nan 0.000 0.424 18 L N -0.256 120.699 121.223 -0.446 0.000 2.079 18 L HA -0.272 4.092 4.340 0.041 0.000 0.210 18 L C 2.480 179.360 176.870 0.016 0.000 1.081 18 L CA 1.691 56.476 54.840 -0.091 0.000 0.752 18 L CB -0.581 41.558 42.059 0.134 0.000 0.896 18 L HN 0.400 nan 8.230 nan 0.000 0.433 19 H N 0.209 119.232 119.070 -0.079 0.000 2.293 19 H HA -0.195 4.385 4.556 0.041 0.000 0.300 19 H C 1.903 177.234 175.328 0.005 0.000 1.082 19 H CA 2.120 58.164 56.048 -0.007 0.000 1.308 19 H CB 0.033 29.786 29.762 -0.016 0.000 1.375 19 H HN 0.196 nan 8.280 nan 0.000 0.495 20 D N -0.228 120.153 120.400 -0.032 0.000 2.158 20 D HA -0.188 4.476 4.640 0.041 0.000 0.197 20 D C 1.831 178.173 176.300 0.070 0.000 0.995 20 D CA 1.077 55.058 54.000 -0.031 0.000 0.846 20 D CB -0.389 40.393 40.800 -0.030 0.000 0.941 20 D HN 0.548 nan 8.370 nan 0.000 0.456 21 W N 0.683 121.941 121.300 -0.070 0.000 2.453 21 W HA 0.035 4.720 4.660 0.041 0.000 0.289 21 W C 2.357 178.907 176.519 0.052 0.000 1.215 21 W CA -0.100 57.183 57.345 -0.103 0.000 1.297 21 W CB -1.271 28.114 29.460 -0.124 0.000 1.113 21 W HN -0.143 nan 8.180 nan 0.000 0.551 22 V N 0.550 120.620 119.914 0.260 0.000 2.343 22 V HA -0.265 3.880 4.120 0.041 0.000 0.247 22 V C 2.153 178.314 176.094 0.110 0.000 1.051 22 V CA 2.268 64.685 62.300 0.194 0.000 1.036 22 V CB -0.712 31.198 31.823 0.146 0.000 0.654 22 V HN -0.016 nan 8.190 nan 0.000 0.451 23 E N -1.094 119.101 120.200 -0.007 0.000 2.152 23 E HA -0.194 4.181 4.350 0.041 0.000 0.192 23 E C 1.936 178.556 176.600 0.034 0.000 0.983 23 E CA 1.075 57.453 56.400 -0.037 0.000 0.818 23 E CB -0.288 29.311 29.700 -0.170 0.000 0.758 23 E HN 0.748 nan 8.360 nan 0.000 0.467 24 Y N -1.152 119.107 120.300 -0.069 0.000 2.220 24 Y HA -0.195 4.379 4.550 0.041 0.000 0.291 24 Y C 1.232 177.092 175.900 -0.067 0.000 1.129 24 Y CA 1.427 59.451 58.100 -0.128 0.000 1.161 24 Y CB -0.023 38.256 38.460 -0.302 0.000 0.997 24 Y HN 0.081 nan 8.280 nan 0.000 0.522 25 Y N -0.001 120.426 120.300 0.212 0.000 2.519 25 Y HA 0.041 4.616 4.550 0.041 0.000 0.287 25 Y C 2.528 178.523 175.900 0.159 0.000 1.128 25 Y CA 0.743 58.927 58.100 0.141 0.000 1.282 25 Y CB -0.539 37.947 38.460 0.044 0.000 1.027 25 Y HN 0.055 nan 8.280 nan 0.000 0.551 26 R N 0.850 121.478 120.500 0.214 0.000 2.112 26 R HA -0.194 4.171 4.340 0.041 0.000 0.242 26 R C -0.787 175.571 176.300 0.096 0.000 1.137 26 R CA 2.259 58.434 56.100 0.125 0.000 0.944 26 R CB -1.319 29.021 30.300 0.067 0.000 0.857 26 R HN 0.172 nan 8.270 nan 0.000 0.435 27 P HA -0.140 nan 4.420 nan 0.000 0.217 27 P C 0.651 177.902 177.300 -0.082 0.000 1.148 27 P CA 1.257 64.309 63.100 -0.079 0.000 0.828 27 P CB -0.166 31.400 31.700 -0.223 0.000 0.783 28 F N 0.021 119.937 119.950 -0.056 0.000 2.449 28 F HA -0.113 4.439 4.527 0.041 0.000 0.299 28 F C 2.292 178.079 175.800 -0.021 0.000 1.092 28 F CA 0.895 58.879 58.000 -0.026 0.000 1.446 28 F CB -1.278 37.739 39.000 0.029 0.000 1.084 28 F HN -0.069 nan 8.300 nan 0.000 0.567 29 A N 0.165 123.055 122.820 0.117 0.000 2.076 29 A HA -0.076 4.269 4.320 0.041 0.000 0.220 29 A C 2.396 179.986 177.584 0.010 0.000 1.160 29 A CA 1.363 53.428 52.037 0.046 0.000 0.653 29 A CB -1.039 17.967 19.000 0.010 0.000 0.801 29 A HN 0.289 nan 8.150 nan 0.000 0.455 30 A N -0.267 122.544 122.820 -0.015 0.000 2.225 30 A HA -0.106 4.238 4.320 0.041 0.000 0.215 30 A C 1.571 179.142 177.584 -0.022 0.000 1.164 30 A CA 1.183 53.200 52.037 -0.033 0.000 0.710 30 A CB -0.511 18.449 19.000 -0.066 0.000 0.780 30 A HN 0.647 nan 8.150 nan 0.000 0.473 31 N N -0.613 118.090 118.700 0.006 0.000 2.230 31 N HA 0.136 4.900 4.740 0.041 0.000 0.202 31 N C 0.569 176.090 175.510 0.019 0.000 1.119 31 N CA 0.596 53.657 53.050 0.018 0.000 0.851 31 N CB 0.715 39.233 38.487 0.051 0.000 0.990 31 N HN 0.446 nan 8.380 nan 0.000 0.497 32 G N -0.366 108.442 108.800 0.012 0.000 2.798 32 G HA2 0.426 4.411 3.960 0.041 0.000 0.286 32 G HA3 0.426 4.411 3.960 0.041 0.000 0.286 32 G C -1.176 173.718 174.900 -0.010 0.000 1.389 32 G CA -0.200 44.902 45.100 0.002 0.000 0.894 32 G HN -0.137 nan 8.290 nan 0.000 0.488 33 Q N -0.413 119.378 119.800 -0.014 0.000 2.399 33 Q HA 0.557 4.922 4.340 0.041 0.000 0.276 33 Q C -0.584 175.403 176.000 -0.021 0.000 1.098 33 Q CA -0.619 55.175 55.803 -0.016 0.000 0.827 33 Q CB 2.298 31.030 28.738 -0.011 0.000 1.386 33 Q HN 0.473 nan 8.270 nan 0.000 0.443 34 S N 0.217 115.903 115.700 -0.023 0.000 2.584 34 S HA 0.477 4.971 4.470 0.041 0.000 0.273 34 S C -0.419 174.171 174.600 -0.017 0.000 1.311 34 S CA -0.371 57.812 58.200 -0.028 0.000 1.034 34 S CB 0.659 63.843 63.200 -0.028 0.000 0.939 34 S HN 0.615 nan 8.310 nan 0.000 0.513 35 A N 3.831 126.636 122.820 -0.025 0.000 2.566 35 A HA 0.080 4.425 4.320 0.041 0.000 0.245 35 A C 0.924 178.480 177.584 -0.046 0.000 1.056 35 A CA 0.093 52.115 52.037 -0.026 0.000 0.757 35 A CB -0.293 18.654 19.000 -0.089 0.000 0.979 35 A HN 0.930 nan 8.150 nan 0.000 0.508 36 N N 0.564 119.283 118.700 0.032 0.000 2.436 36 N HA -0.034 4.730 4.740 0.041 0.000 0.178 36 N C 1.422 176.958 175.510 0.043 0.000 1.026 36 N CA 1.644 54.718 53.050 0.040 0.000 0.880 36 N CB -0.228 38.302 38.487 0.072 0.000 1.061 36 N HN 0.854 nan 8.380 nan 0.000 0.434 37 Y N -0.224 120.070 120.300 -0.010 0.000 2.639 37 Y HA 0.302 4.875 4.550 0.040 0.000 0.297 37 Y C -0.290 175.606 175.900 -0.007 0.000 1.151 37 Y CA 0.070 58.165 58.100 -0.008 0.000 1.335 37 Y CB -0.647 37.808 38.460 -0.008 0.000 0.994 37 Y HN -0.115 nan 8.280 nan 0.000 0.548 38 I N 2.583 122.904 120.570 -0.414 0.000 2.390 38 I HA 0.265 4.460 4.170 0.041 0.000 0.283 38 I C -1.888 174.148 176.117 -0.135 0.000 1.016 38 I CA -2.338 58.799 61.300 -0.272 0.000 1.151 38 I CB 1.745 39.538 38.000 -0.345 0.000 1.293 38 I HN -0.205 nan 8.210 nan 0.000 0.458 39 P HA -0.199 nan 4.420 nan 0.000 0.218 39 P C 1.477 178.766 177.300 -0.018 0.000 1.148 39 P CA 1.045 64.128 63.100 -0.029 0.000 0.822 39 P CB 0.316 32.010 31.700 -0.010 0.000 0.784 40 A N -0.543 122.269 122.820 -0.013 0.000 1.969 40 A HA -0.112 4.233 4.320 0.041 0.000 0.218 40 A C 2.064 179.645 177.584 -0.005 0.000 1.169 40 A CA 1.186 53.232 52.037 0.016 0.000 0.635 40 A CB -1.493 17.541 19.000 0.056 0.000 0.810 40 A HN 0.151 nan 8.150 nan 0.000 0.445 41 L N -0.787 120.412 121.223 -0.039 0.000 2.478 41 L HA 0.006 4.370 4.340 0.041 0.000 0.223 41 L C 2.426 179.277 176.870 -0.031 0.000 1.140 41 L CA 0.561 55.375 54.840 -0.043 0.000 0.842 41 L CB -0.426 41.587 42.059 -0.077 0.000 0.953 41 L HN 0.474 nan 8.230 nan 0.000 0.452 42 G N -0.538 108.245 108.800 -0.028 0.000 2.572 42 G HA2 -0.118 3.866 3.960 0.041 0.000 0.216 42 G HA3 -0.118 3.866 3.960 0.041 0.000 0.216 42 G C 1.692 176.589 174.900 -0.005 0.000 1.133 42 G CA -0.057 45.033 45.100 -0.016 0.000 0.791 42 G HN 0.164 nan 8.290 nan 0.000 0.538 43 K N 0.217 120.618 120.400 0.001 0.000 2.057 43 K HA 0.023 4.368 4.320 0.041 0.000 0.206 43 K C 1.008 177.614 176.600 0.011 0.000 1.050 43 K CA 0.123 56.416 56.287 0.010 0.000 0.935 43 K CB -0.312 32.200 32.500 0.020 0.000 0.715 43 K HN 0.175 nan 8.250 nan 0.000 0.439 44 V N 3.213 123.134 119.914 0.012 0.000 2.843 44 V HA -0.145 4.000 4.120 0.041 0.000 0.305 44 V C 0.506 176.606 176.094 0.009 0.000 1.120 44 V CA -0.144 62.169 62.300 0.022 0.000 1.254 44 V CB -0.098 31.747 31.823 0.037 0.000 0.901 44 V HN 0.334 nan 8.190 nan 0.000 0.503 45 N N 3.327 122.037 118.700 0.016 0.000 2.452 45 N HA 0.012 4.777 4.740 0.041 0.000 0.266 45 N C 0.631 176.125 175.510 -0.027 0.000 1.209 45 N CA 0.075 53.126 53.050 0.001 0.000 0.929 45 N CB 0.888 39.383 38.487 0.014 0.000 1.063 45 N HN 0.598 nan 8.380 nan 0.000 0.472 46 D N 1.138 121.517 120.400 -0.035 0.000 2.144 46 D HA -0.123 4.541 4.640 0.041 0.000 0.200 46 D C 1.171 177.432 176.300 -0.063 0.000 0.978 46 D CA 1.243 55.210 54.000 -0.055 0.000 0.833 46 D CB -0.118 40.659 40.800 -0.038 0.000 0.961 46 D HN 0.691 nan 8.370 nan 0.000 0.470 47 S N -0.002 115.674 115.700 -0.039 0.000 2.603 47 S HA -0.030 4.465 4.470 0.041 0.000 0.229 47 S C 0.857 175.439 174.600 -0.030 0.000 0.972 47 S CA -0.006 58.177 58.200 -0.027 0.000 0.935 47 S CB -0.265 62.928 63.200 -0.013 0.000 0.769 47 S HN 0.229 nan 8.310 nan 0.000 0.536 48 Q N 0.970 120.732 119.800 -0.063 0.000 2.364 48 Q HA 0.468 4.833 4.340 0.041 0.000 0.267 48 Q C -0.782 175.154 176.000 -0.108 0.000 0.999 48 Q CA 0.292 56.058 55.803 -0.060 0.000 0.886 48 Q CB 0.752 29.453 28.738 -0.062 0.000 1.243 48 Q HN 0.364 nan 8.270 nan 0.000 0.415 49 L N 1.471 122.692 121.223 -0.003 0.000 2.580 49 L HA 0.627 4.992 4.340 0.041 0.000 0.266 49 L C -1.085 175.871 176.870 0.144 0.000 0.955 49 L CA -0.265 54.592 54.840 0.029 0.000 0.886 49 L CB 1.768 43.865 42.059 0.064 0.000 1.263 49 L HN 0.797 nan 8.230 nan 0.000 0.406 50 G N 3.880 112.800 108.800 0.199 0.000 2.619 50 G HA2 0.759 4.743 3.960 0.041 0.000 0.296 50 G HA3 0.759 4.743 3.960 0.041 0.000 0.296 50 G C -2.141 172.939 174.900 0.299 0.000 1.334 50 G CA -0.524 44.759 45.100 0.305 0.000 0.934 50 G HN 0.563 nan 8.290 nan 0.000 0.476 51 I N -0.697 120.078 120.570 0.343 0.000 2.775 51 I HA 0.644 4.839 4.170 0.041 0.000 0.295 51 I C -1.542 174.760 176.117 0.308 0.000 1.287 51 I CA -0.690 60.785 61.300 0.290 0.000 1.029 51 I CB 2.062 40.207 38.000 0.242 0.000 1.282 51 I HN 0.732 nan 8.210 nan 0.000 0.426 52 C N 7.336 126.791 119.300 0.258 0.000 2.446 52 C HA 0.806 5.290 4.460 0.041 0.000 0.329 52 C C -1.183 173.884 174.990 0.128 0.000 1.166 52 C CA -0.263 58.881 59.018 0.211 0.000 1.341 52 C CB 0.788 28.691 27.740 0.271 0.000 1.970 52 C HN 0.561 nan 8.230 nan 0.000 0.452 53 V N 6.623 126.580 119.914 0.071 0.000 2.459 53 V HA 0.633 4.777 4.120 0.041 0.000 0.295 53 V C -0.430 175.655 176.094 -0.015 0.000 1.029 53 V CA -0.529 61.758 62.300 -0.022 0.000 0.874 53 V CB 1.454 33.200 31.823 -0.127 0.000 0.985 53 V HN 0.741 nan 8.190 nan 0.000 0.438 54 L N 4.476 125.683 121.223 -0.026 0.000 2.362 54 L HA 0.660 5.024 4.340 0.041 0.000 0.275 54 L C -0.253 176.630 176.870 0.021 0.000 0.998 54 L CA 0.039 54.886 54.840 0.012 0.000 0.820 54 L CB 1.887 43.959 42.059 0.021 0.000 1.270 54 L HN 0.718 nan 8.230 nan 0.000 0.415 55 E N 5.373 125.610 120.200 0.062 0.000 2.227 55 E HA 0.396 4.771 4.350 0.041 0.000 0.268 55 E C -1.887 174.742 176.600 0.048 0.000 0.990 55 E CA -1.750 54.709 56.400 0.098 0.000 0.856 55 E CB 1.280 31.069 29.700 0.148 0.000 1.159 55 E HN 0.459 nan 8.360 nan 0.000 0.401 56 P HA -0.177 nan 4.420 nan 0.000 0.218 56 P C 0.595 177.892 177.300 -0.005 0.000 1.148 56 P CA 1.241 64.312 63.100 -0.048 0.000 0.822 56 P CB 0.016 31.655 31.700 -0.102 0.000 0.784 57 D N -1.269 119.151 120.400 0.033 0.000 2.363 57 D HA 0.041 4.705 4.640 0.041 0.000 0.226 57 D C 1.469 177.786 176.300 0.028 0.000 1.020 57 D CA 0.782 54.806 54.000 0.040 0.000 0.892 57 D CB -0.914 39.909 40.800 0.038 0.000 0.900 57 D HN 0.276 nan 8.370 nan 0.000 0.531 58 G N -0.997 107.814 108.800 0.018 0.000 2.234 58 G HA2 -0.291 3.694 3.960 0.041 0.000 0.235 58 G HA3 -0.291 3.694 3.960 0.041 0.000 0.235 58 G C 0.717 175.627 174.900 0.018 0.000 0.997 58 G CA 0.278 45.387 45.100 0.016 0.000 0.623 58 G HN 0.506 nan 8.290 nan 0.000 0.514 62 H N 2.750 121.660 119.070 -0.266 0.000 2.990 62 H HA 1.012 5.593 4.556 0.042 0.000 0.336 62 H C -1.228 173.984 175.328 -0.193 0.000 1.306 62 H CA -0.596 55.260 56.048 -0.319 0.000 1.118 62 H CB 1.573 30.818 29.762 -0.861 0.000 1.856 62 H HN 1.206 nan 8.280 nan 0.000 0.538 63 A N 0.208 123.135 122.820 0.179 0.000 2.608 63 A HA 0.743 5.087 4.320 0.041 0.000 0.292 63 A C 0.581 178.380 177.584 0.358 0.000 1.066 63 A CA -0.051 52.139 52.037 0.255 0.000 0.676 63 A CB 0.678 19.803 19.000 0.208 0.000 1.277 63 A HN 1.987 nan 8.150 nan 0.000 0.413 64 G N 0.602 109.605 108.800 0.339 0.000 2.564 64 G HA2 -0.177 3.807 3.960 0.041 0.000 0.273 64 G HA3 -0.177 3.807 3.960 0.041 0.000 0.273 64 G C -0.296 174.823 174.900 0.365 0.000 1.242 64 G CA 0.366 45.644 45.100 0.296 0.000 0.951 64 G HN 1.055 nan 8.290 nan 0.000 0.564 65 D N 1.912 122.476 120.400 0.274 0.000 2.934 65 D HA 0.097 4.761 4.640 0.041 0.000 0.237 65 D C 1.608 178.048 176.300 0.233 0.000 1.158 65 D CA 0.431 54.560 54.000 0.215 0.000 0.971 65 D CB -0.649 40.281 40.800 0.217 0.000 1.123 65 D HN 0.599 nan 8.370 nan 0.000 0.467 66 W N 0.363 121.737 121.300 0.124 0.000 2.800 66 W HA 0.032 4.717 4.660 0.042 0.000 0.249 66 W C 0.422 176.960 176.519 0.031 0.000 1.294 66 W CA -0.025 57.379 57.345 0.098 0.000 1.402 66 W CB -0.391 29.109 29.460 0.066 0.000 1.126 66 W HN -0.017 nan 8.180 nan 0.000 0.652 67 N N 0.688 118.896 118.700 -0.821 0.000 2.170 67 N HA 0.081 4.845 4.740 0.041 0.000 0.222 67 N C -0.738 174.498 175.510 -0.456 0.000 1.218 67 N CA -0.013 52.466 53.050 -0.951 0.000 0.889 67 N CB 0.299 37.834 38.487 -1.587 0.000 1.083 67 N HN -0.201 nan 8.380 nan 0.000 0.520 68 V N 1.184 120.943 119.914 -0.259 0.000 2.555 68 V HA 0.220 4.365 4.120 0.041 0.000 0.286 68 V C 0.555 176.525 176.094 -0.207 0.000 1.044 68 V CA -0.442 61.757 62.300 -0.168 0.000 1.026 68 V CB 1.092 32.898 31.823 -0.029 0.000 0.981 68 V HN 0.169 nan 8.190 nan 0.000 0.480 69 S N 5.432 121.012 115.700 -0.200 0.000 2.562 69 S HA 0.555 5.049 4.470 0.041 0.000 0.281 69 S C -0.395 174.083 174.600 -0.203 0.000 1.333 69 S CA -0.113 57.935 58.200 -0.253 0.000 1.052 69 S CB 0.074 63.162 63.200 -0.187 0.000 0.884 69 S HN 0.636 nan 8.310 nan 0.000 0.506 70 F N -1.335 118.409 119.950 -0.342 0.000 2.686 70 F HA 0.715 5.266 4.527 0.040 0.000 0.311 70 F C 0.069 175.765 175.800 -0.174 0.000 1.128 70 F CA -1.277 56.546 58.000 -0.296 0.000 0.946 70 F CB 0.499 39.246 39.000 -0.420 0.000 1.336 70 F HN 0.519 nan 8.300 nan 0.000 0.457 74 S N 0.924 116.722 115.700 0.162 0.000 2.442 74 S HA 0.013 4.507 4.470 0.041 0.000 0.236 74 S C 1.921 176.585 174.600 0.107 0.000 1.007 74 S CA 0.911 59.203 58.200 0.153 0.000 0.965 74 S CB -0.259 63.048 63.200 0.179 0.000 0.773 74 S HN 0.339 nan 8.310 nan 0.000 0.504 75 I N 2.096 122.736 120.570 0.117 0.000 2.335 75 I HA -0.207 3.988 4.170 0.041 0.000 0.251 75 I C 2.511 178.682 176.117 0.090 0.000 1.129 75 I CA 1.283 62.642 61.300 0.099 0.000 1.402 75 I CB -0.544 37.536 38.000 0.132 0.000 1.069 75 I HN 0.371 nan 8.210 nan 0.000 0.424 76 S N 0.777 116.533 115.700 0.093 0.000 2.447 76 S HA -0.153 4.342 4.470 0.041 0.000 0.233 76 S C 1.791 176.464 174.600 0.121 0.000 1.006 76 S CA 0.679 58.933 58.200 0.090 0.000 0.957 76 S CB -0.377 62.866 63.200 0.071 0.000 0.773 76 S HN 0.452 nan 8.310 nan 0.000 0.507 77 K N 0.806 121.285 120.400 0.132 0.000 2.209 77 K HA 0.019 4.364 4.320 0.041 0.000 0.204 77 K C 1.898 178.596 176.600 0.164 0.000 1.048 77 K CA 1.202 57.587 56.287 0.164 0.000 0.940 77 K CB -0.417 32.164 32.500 0.136 0.000 0.729 77 K HN 0.286 nan 8.250 nan 0.000 0.451 78 V N 1.602 121.589 119.914 0.121 0.000 2.379 78 V HA -0.205 3.940 4.120 0.041 0.000 0.245 78 V C 2.092 178.299 176.094 0.187 0.000 1.044 78 V CA 1.287 63.670 62.300 0.138 0.000 1.036 78 V CB -0.320 31.552 31.823 0.080 0.000 0.664 78 V HN 0.238 nan 8.190 nan 0.000 0.453 79 I N 1.196 121.847 120.570 0.136 0.000 2.286 79 I HA -0.136 4.059 4.170 0.041 0.000 0.245 79 I C 2.692 178.881 176.117 0.120 0.000 1.104 79 I CA 1.966 63.330 61.300 0.107 0.000 1.397 79 I CB -1.740 36.302 38.000 0.070 0.000 1.072 79 I HN 0.483 nan 8.210 nan 0.000 0.417 80 S N 1.219 117.011 115.700 0.153 0.000 2.368 80 S HA -0.193 4.302 4.470 0.041 0.000 0.224 80 S C 2.092 176.805 174.600 0.188 0.000 1.029 80 S CA 0.698 58.995 58.200 0.162 0.000 0.988 80 S CB -1.322 61.987 63.200 0.182 0.000 0.838 80 S HN 0.376 nan 8.310 nan 0.000 0.462 81 F N 2.633 122.641 119.950 0.095 0.000 2.069 81 F HA -0.062 4.489 4.527 0.040 0.000 0.298 81 F C 1.984 177.837 175.800 0.088 0.000 1.113 81 F CA 1.293 59.347 58.000 0.090 0.000 1.214 81 F CB -0.498 38.545 39.000 0.073 0.000 0.978 81 F HN 0.115 nan 8.300 nan 0.000 0.474 82 I N 0.383 121.016 120.570 0.105 0.000 2.118 82 I HA -0.387 3.807 4.170 0.041 0.000 0.241 82 I C 2.726 178.827 176.117 -0.026 0.000 1.070 82 I CA 1.487 62.790 61.300 0.005 0.000 1.327 82 I CB -0.989 37.067 38.000 0.093 0.000 1.034 82 I HN 0.291 nan 8.210 nan 0.000 0.405 83 A N 0.533 123.376 122.820 0.037 0.000 1.908 83 A HA -0.212 4.133 4.320 0.041 0.000 0.218 83 A C 2.514 180.229 177.584 0.218 0.000 1.181 83 A CA 2.037 54.151 52.037 0.128 0.000 0.627 83 A CB -0.900 18.163 19.000 0.105 0.000 0.818 83 A HN 0.472 nan 8.150 nan 0.000 0.445 84 A N -0.887 121.973 122.820 0.068 0.000 1.898 84 A HA -0.012 4.333 4.320 0.041 0.000 0.216 84 A C 1.615 179.146 177.584 -0.088 0.000 1.181 84 A CA 1.135 53.170 52.037 -0.004 0.000 0.620 84 A CB -1.199 17.795 19.000 -0.009 0.000 0.819 84 A HN 0.572 nan 8.150 nan 0.000 0.442 88 R N 1.840 122.233 120.500 -0.179 0.000 2.265 88 R HA 0.440 4.805 4.340 0.041 0.000 0.194 88 R C 1.134 177.351 176.300 -0.139 0.000 0.931 88 R CA 0.944 56.883 56.100 -0.268 0.000 1.032 88 R CB -0.072 30.023 30.300 -0.343 0.000 0.980 88 R HN 0.753 nan 8.270 nan 0.000 0.497 89 G N 0.969 109.731 108.800 -0.064 0.000 2.692 89 G HA2 -0.207 3.777 3.960 0.041 0.000 0.686 89 G HA3 -0.207 3.777 3.960 0.041 0.000 0.686 89 G C 0.695 175.605 174.900 0.017 0.000 1.243 89 G CA -0.397 44.694 45.100 -0.014 0.000 0.782 89 G HN 0.085 nan 8.290 nan 0.000 0.625 90 I N 1.582 122.160 120.570 0.014 0.000 2.151 90 I HA -0.134 4.061 4.170 0.041 0.000 0.243 90 I C 0.364 176.524 176.117 0.073 0.000 1.080 90 I CA 2.100 63.417 61.300 0.028 0.000 1.339 90 I CB -0.749 37.275 38.000 0.040 0.000 1.039 90 I HN 0.488 nan 8.210 nan 0.000 0.409 91 P HA -0.220 nan 4.420 nan 0.000 0.216 91 P C 1.542 178.909 177.300 0.111 0.000 1.150 91 P CA 1.491 64.643 63.100 0.087 0.000 0.837 91 P CB -0.135 31.611 31.700 0.076 0.000 0.786 92 Y N 0.222 120.526 120.300 0.008 0.000 2.200 92 Y HA -0.172 4.403 4.550 0.040 0.000 0.290 92 Y C 2.104 178.020 175.900 0.027 0.000 1.137 92 Y CA 1.271 59.377 58.100 0.010 0.000 1.163 92 Y CB -0.843 37.611 38.460 -0.010 0.000 0.988 92 Y HN -0.301 nan 8.280 nan 0.000 0.518 93 V N -0.216 119.834 119.914 0.227 0.000 2.407 93 V HA -0.268 3.876 4.120 0.041 0.000 0.248 93 V C 2.022 178.191 176.094 0.125 0.000 1.055 93 V CA 1.509 63.903 62.300 0.157 0.000 1.049 93 V CB -0.656 31.196 31.823 0.048 0.000 0.662 93 V HN 0.311 nan 8.190 nan 0.000 0.455 94 L N -0.260 121.030 121.223 0.112 0.000 2.552 94 L HA 0.031 4.396 4.340 0.041 0.000 0.227 94 L C 1.658 178.567 176.870 0.064 0.000 1.146 94 L CA 1.316 56.223 54.840 0.111 0.000 0.858 94 L CB -0.736 41.391 42.059 0.113 0.000 0.969 94 L HN 0.272 nan 8.230 nan 0.000 0.451 95 D N -0.681 119.728 120.400 0.015 0.000 2.317 95 D HA -0.010 4.655 4.640 0.041 0.000 0.211 95 D C 1.962 178.296 176.300 0.056 0.000 0.966 95 D CA 0.619 54.613 54.000 -0.009 0.000 0.876 95 D CB 0.322 41.055 40.800 -0.111 0.000 0.927 95 D HN 0.227 nan 8.370 nan 0.000 0.519 96 R N -0.988 119.560 120.500 0.080 0.000 2.419 96 R HA 0.287 4.651 4.340 0.041 0.000 0.235 96 R C -0.342 176.074 176.300 0.193 0.000 0.899 96 R CA 0.024 56.255 56.100 0.219 0.000 1.048 96 R CB 1.964 32.333 30.300 0.115 0.000 1.182 96 R HN -0.140 nan 8.270 nan 0.000 0.544 97 V N 0.666 120.655 119.914 0.125 0.000 2.760 97 V HA 0.225 4.369 4.120 0.041 0.000 0.309 97 V C -1.273 174.859 176.094 0.063 0.000 1.077 97 V CA -1.009 61.351 62.300 0.101 0.000 0.910 97 V CB 2.428 34.366 31.823 0.192 0.000 1.008 97 V HN -0.016 nan 8.190 nan 0.000 0.424 98 D N 1.889 122.292 120.400 0.004 0.000 2.283 98 D HA 0.315 4.980 4.640 0.041 0.000 0.248 98 D C 0.687 176.984 176.300 -0.004 0.000 1.072 98 D CA -0.004 53.987 54.000 -0.015 0.000 0.929 98 D CB 2.187 42.946 40.800 -0.069 0.000 1.182 98 D HN 0.409 nan 8.370 nan 0.000 0.433 99 V N -0.560 119.352 119.914 -0.003 0.000 3.542 99 V HA 0.294 4.439 4.120 0.041 0.000 0.296 99 V C 0.341 176.416 176.094 -0.032 0.000 1.364 99 V CA -0.212 62.073 62.300 -0.025 0.000 1.118 99 V CB -0.113 31.713 31.823 0.005 0.000 0.972 99 V HN 0.246 nan 8.190 nan 0.000 0.430 100 E N 3.381 123.564 120.200 -0.028 0.000 2.313 100 E HA 0.421 4.796 4.350 0.041 0.000 0.276 100 E C -2.282 174.302 176.600 -0.026 0.000 1.031 100 E CA -1.883 54.502 56.400 -0.025 0.000 0.857 100 E CB 1.161 30.845 29.700 -0.026 0.000 1.040 100 E HN 0.367 nan 8.360 nan 0.000 0.408 119 K N 0.173 120.537 120.400 -0.061 0.000 2.482 119 K HA 0.749 5.094 4.320 0.041 0.000 0.257 119 K C -3.071 172.922 176.600 -1.012 0.000 0.969 119 K CA -1.747 54.343 56.287 -0.328 0.000 0.842 119 K CB 2.920 35.225 32.500 -0.325 0.000 1.359 119 K HN 0.382 nan 8.250 nan 0.000 0.441 120 P HA 0.242 nan 4.420 nan 0.000 0.274 120 P C -1.121 175.746 177.300 -0.721 0.000 1.256 120 P CA -0.309 62.247 63.100 -0.907 0.000 0.795 120 P CB 0.293 31.785 31.700 -0.347 0.000 1.038 121 F N -0.938 118.849 119.950 -0.272 0.000 2.579 121 F HA 0.321 4.874 4.527 0.043 0.000 0.324 121 F C 1.055 176.799 175.800 -0.093 0.000 1.058 121 F CA -0.821 57.090 58.000 -0.149 0.000 0.944 121 F CB 1.118 40.044 39.000 -0.124 0.000 1.245 121 F HN 0.223 nan 8.300 nan 0.000 0.477 122 N N 3.529 122.306 118.700 0.129 0.000 2.483 122 N HA 0.110 4.875 4.740 0.041 0.000 0.264 122 N C -2.544 172.973 175.510 0.013 0.000 1.197 122 N CA -0.998 52.069 53.050 0.029 0.000 0.927 122 N CB 0.895 39.382 38.487 -0.000 0.000 1.065 122 N HN 0.170 nan 8.380 nan 0.000 0.461 126 N N 1.801 120.488 118.700 -0.021 0.000 2.094 126 N HA -0.147 4.618 4.740 0.041 0.000 0.191 126 N C 1.694 177.058 175.510 -0.243 0.000 1.023 126 N CA 2.392 55.385 53.050 -0.095 0.000 0.857 126 N CB -0.456 38.005 38.487 -0.044 0.000 1.013 126 N HN 0.786 nan 8.380 nan 0.000 0.426 127 A N 0.155 122.818 122.820 -0.262 0.000 1.877 127 A HA 0.021 4.365 4.320 0.041 0.000 0.216 127 A C 2.377 179.881 177.584 -0.133 0.000 1.186 127 A CA 1.891 53.719 52.037 -0.347 0.000 0.620 127 A CB -1.188 17.269 19.000 -0.905 0.000 0.822 127 A HN 0.364 nan 8.150 nan 0.000 0.443 128 G N -0.795 107.995 108.800 -0.016 0.000 2.403 128 G HA2 0.094 4.079 3.960 0.041 0.000 0.216 128 G HA3 0.094 4.079 3.960 0.041 0.000 0.216 128 G C 1.701 176.635 174.900 0.057 0.000 1.154 128 G CA 1.246 46.391 45.100 0.075 0.000 0.784 128 G HN 0.777 nan 8.290 nan 0.000 0.538 129 A N 0.548 123.374 122.820 0.011 0.000 1.933 129 A HA 0.096 4.440 4.320 0.041 0.000 0.218 129 A C 2.401 179.965 177.584 -0.033 0.000 1.175 129 A CA 1.165 53.234 52.037 0.055 0.000 0.628 129 A CB -0.343 18.733 19.000 0.127 0.000 0.814 129 A HN 0.359 nan 8.150 nan 0.000 0.444 130 L N -0.927 120.154 121.223 -0.237 0.000 2.056 130 L HA -0.141 4.223 4.340 0.041 0.000 0.207 130 L C 2.799 179.661 176.870 -0.014 0.000 1.078 130 L CA 1.706 56.418 54.840 -0.213 0.000 0.749 130 L CB -0.853 41.031 42.059 -0.291 0.000 0.901 130 L HN 0.328 nan 8.230 nan 0.000 0.433 131 T N 0.213 114.787 114.554 0.034 0.000 2.699 131 T HA -0.185 4.190 4.350 0.041 0.000 0.268 131 T C 1.945 176.723 174.700 0.131 0.000 1.036 131 T CA 1.247 63.414 62.100 0.113 0.000 1.147 131 T CB -0.115 68.851 68.868 0.162 0.000 0.862 131 T HN 0.089 nan 8.240 nan 0.000 0.446 132 I N 1.582 122.238 120.570 0.143 0.000 2.179 132 I HA -0.137 4.057 4.170 0.041 0.000 0.242 132 I C 2.972 179.179 176.117 0.150 0.000 1.088 132 I CA 1.308 62.711 61.300 0.172 0.000 1.357 132 I CB -1.587 36.551 38.000 0.230 0.000 1.051 132 I HN 0.204 nan 8.210 nan 0.000 0.409 133 A N 1.000 123.912 122.820 0.154 0.000 1.908 133 A HA -0.238 4.107 4.320 0.041 0.000 0.218 133 A C 2.525 180.177 177.584 0.113 0.000 1.181 133 A CA 2.476 54.606 52.037 0.155 0.000 0.627 133 A CB -0.886 18.241 19.000 0.213 0.000 0.818 133 A HN 0.570 nan 8.150 nan 0.000 0.445 134 S N 0.272 116.033 115.700 0.102 0.000 2.447 134 S HA -0.094 4.401 4.470 0.041 0.000 0.233 134 S C 1.675 176.323 174.600 0.081 0.000 1.006 134 S CA 1.192 59.442 58.200 0.083 0.000 0.957 134 S CB -0.707 62.537 63.200 0.075 0.000 0.773 134 S HN 0.940 nan 8.310 nan 0.000 0.507 135 I N -1.236 119.395 120.570 0.101 0.000 3.883 135 I HA 0.385 4.579 4.170 0.041 0.000 0.326 135 I C 0.078 176.214 176.117 0.032 0.000 1.283 135 I CA -0.575 60.790 61.300 0.108 0.000 1.161 135 I CB -0.265 37.864 38.000 0.215 0.000 1.012 135 I HN 0.095 nan 8.210 nan 0.000 0.421 136 L N 3.802 125.042 121.223 0.029 0.000 2.529 136 L HA 0.134 4.499 4.340 0.041 0.000 0.287 136 L C -1.885 174.909 176.870 -0.126 0.000 1.241 136 L CA -1.184 53.639 54.840 -0.028 0.000 0.857 136 L CB -0.287 41.801 42.059 0.048 0.000 1.113 136 L HN 0.085 nan 8.230 nan 0.000 0.504 137 P HA 0.339 nan 4.420 nan 0.000 0.279 137 P C -0.273 176.900 177.300 -0.211 0.000 1.239 137 P CA 0.011 62.922 63.100 -0.315 0.000 0.789 137 P CB 1.495 32.867 31.700 -0.548 0.000 0.933 138 G N 1.984 110.703 108.800 -0.136 0.000 2.326 138 G HA2 -0.012 3.972 3.960 0.041 0.000 0.478 138 G HA3 -0.012 3.972 3.960 0.041 0.000 0.478 138 G C -0.191 174.687 174.900 -0.037 0.000 1.551 138 G CA -0.502 44.551 45.100 -0.078 0.000 0.946 138 G HN 0.344 nan 8.290 nan 0.000 0.671 139 E N -0.397 119.797 120.200 -0.011 0.000 2.444 139 E HA 0.253 4.628 4.350 0.041 0.000 0.191 139 E C 1.039 177.656 176.600 0.029 0.000 1.041 139 E CA 0.856 57.260 56.400 0.006 0.000 0.883 139 E CB 0.637 30.341 29.700 0.007 0.000 1.024 139 E HN 1.092 nan 8.360 nan 0.000 0.470 140 S N -2.225 113.498 115.700 0.039 0.000 2.611 140 S HA 0.585 5.080 4.470 0.041 0.000 0.268 140 S C 0.794 175.432 174.600 0.063 0.000 1.156 140 S CA -0.271 57.968 58.200 0.065 0.000 0.817 140 S CB 1.302 64.559 63.200 0.095 0.000 1.122 140 S HN -0.094 nan 8.310 nan 0.000 0.466 141 A N 0.611 123.479 122.820 0.080 0.000 1.933 141 A HA 0.002 4.346 4.320 0.041 0.000 0.218 141 A C 1.811 179.425 177.584 0.048 0.000 1.175 141 A CA 1.880 53.957 52.037 0.067 0.000 0.628 141 A CB -1.491 17.559 19.000 0.083 0.000 0.814 141 A HN 1.146 nan 8.150 nan 0.000 0.444 142 Y N 0.499 120.779 120.300 -0.033 0.000 2.165 142 Y HA -0.240 4.334 4.550 0.041 0.000 0.286 142 Y C 2.294 178.164 175.900 -0.050 0.000 1.155 142 Y CA 2.339 60.413 58.100 -0.043 0.000 1.164 142 Y CB -0.127 38.317 38.460 -0.027 0.000 0.978 142 Y HN 0.455 nan 8.280 nan 0.000 0.513 143 E N -0.001 120.118 120.200 -0.135 0.000 2.072 143 E HA -0.173 4.202 4.350 0.041 0.000 0.190 143 E C 2.093 178.590 176.600 -0.170 0.000 0.982 143 E CA 1.150 57.428 56.400 -0.203 0.000 0.803 143 E CB -0.026 29.646 29.700 -0.047 0.000 0.755 143 E HN 0.465 nan 8.360 nan 0.000 0.453 144 K N 0.487 120.823 120.400 -0.106 0.000 2.074 144 K HA -0.164 4.181 4.320 0.041 0.000 0.209 144 K C 2.135 178.643 176.600 -0.153 0.000 1.048 144 K CA 1.065 57.310 56.287 -0.070 0.000 0.926 144 K CB -0.121 32.363 32.500 -0.027 0.000 0.713 144 K HN 0.115 nan 8.250 nan 0.000 0.444 145 L N 0.860 121.900 121.223 -0.305 0.000 2.109 145 L HA -0.140 4.224 4.340 0.041 0.000 0.207 145 L C 2.355 178.642 176.870 -0.971 0.000 1.086 145 L CA 0.865 55.313 54.840 -0.654 0.000 0.760 145 L CB -0.217 41.503 42.059 -0.565 0.000 0.910 145 L HN 0.135 nan 8.230 nan 0.000 0.437 146 E N -0.285 119.545 120.200 -0.617 0.000 2.110 146 E HA -0.234 4.141 4.350 0.041 0.000 0.193 146 E C 1.975 178.443 176.600 -0.221 0.000 0.988 146 E CA 1.155 57.313 56.400 -0.403 0.000 0.804 146 E CB -0.307 29.154 29.700 -0.399 0.000 0.745 146 E HN 0.356 nan 8.360 nan 0.000 0.458 147 F N 1.435 121.212 119.950 -0.288 0.000 2.075 147 F HA -0.200 4.351 4.527 0.040 0.000 0.297 147 F C 2.229 177.934 175.800 -0.158 0.000 1.113 147 F CA 1.027 58.919 58.000 -0.180 0.000 1.218 147 F CB -0.420 38.492 39.000 -0.147 0.000 0.984 147 F HN 0.036 nan 8.300 nan 0.000 0.472 148 L N -0.322 120.753 121.223 -0.247 0.000 2.042 148 L HA -0.247 4.117 4.340 0.041 0.000 0.210 148 L C 2.101 178.872 176.870 -0.166 0.000 1.076 148 L CA 1.887 56.577 54.840 -0.251 0.000 0.749 148 L CB -1.315 40.633 42.059 -0.184 0.000 0.893 148 L HN 0.203 nan 8.230 nan 0.000 0.432 149 Y N -0.470 119.741 120.300 -0.149 0.000 2.293 149 Y HA -0.109 4.464 4.550 0.039 0.000 0.291 149 Y C 2.986 178.788 175.900 -0.164 0.000 1.137 149 Y CA 0.772 58.790 58.100 -0.137 0.000 1.202 149 Y CB -1.658 36.733 38.460 -0.115 0.000 0.990 149 Y HN 0.467 nan 8.280 nan 0.000 0.537 150 S N -0.603 115.047 115.700 -0.083 0.000 2.383 150 S HA -0.047 4.448 4.470 0.041 0.000 0.227 150 S C 1.164 175.648 174.600 -0.194 0.000 1.026 150 S CA 0.441 58.559 58.200 -0.137 0.000 0.981 150 S CB -1.111 61.990 63.200 -0.163 0.000 0.818 150 S HN 0.020 nan 8.310 nan 0.000 0.472 154 T N 0.138 114.665 114.554 -0.046 0.000 2.833 154 T HA -0.048 4.326 4.350 0.041 0.000 0.269 154 T C 1.846 176.565 174.700 0.032 0.000 1.054 154 T CA 1.303 63.381 62.100 -0.037 0.000 1.135 154 T CB -0.227 68.613 68.868 -0.047 0.000 0.869 154 T HN 0.163 nan 8.240 nan 0.000 0.466 155 L N 0.800 122.051 121.223 0.047 0.000 2.022 155 L HA 0.266 4.630 4.340 0.041 0.000 0.204 155 L C 2.772 179.721 176.870 0.131 0.000 1.076 155 L CA 1.411 56.309 54.840 0.096 0.000 0.749 155 L CB -0.466 41.605 42.059 0.020 0.000 0.903 155 L HN 0.338 nan 8.230 nan 0.000 0.439 156 I N -3.213 117.385 120.570 0.047 0.000 3.728 156 I HA 0.351 4.545 4.170 0.041 0.000 0.307 156 I C 1.311 177.439 176.117 0.018 0.000 1.276 156 I CA 0.660 61.978 61.300 0.031 0.000 1.285 156 I CB 0.124 38.116 38.000 -0.012 0.000 1.038 156 I HN 0.377 nan 8.210 nan 0.000 0.445 157 G N 2.342 111.143 108.800 0.002 0.000 2.179 157 G HA2 -0.294 3.690 3.960 0.041 0.000 0.260 157 G HA3 -0.294 3.690 3.960 0.041 0.000 0.260 157 G C 0.149 175.025 174.900 -0.040 0.000 0.977 157 G CA 0.562 45.644 45.100 -0.029 0.000 0.641 157 G HN 0.783 nan 8.290 nan 0.000 0.533 158 K N -1.182 119.191 120.400 -0.044 0.000 2.536 158 K HA 0.662 5.007 4.320 0.041 0.000 0.269 158 K C -0.365 176.189 176.600 -0.077 0.000 0.965 158 K CA -1.231 55.020 56.287 -0.060 0.000 0.860 158 K CB 1.577 34.039 32.500 -0.063 0.000 1.423 158 K HN 0.125 nan 8.250 nan 0.000 0.438 159 R N 2.496 122.940 120.500 -0.093 0.000 2.421 159 R HA 0.152 4.516 4.340 0.041 0.000 0.305 159 R C -1.851 174.329 176.300 -0.201 0.000 1.039 159 R CA -1.066 54.951 56.100 -0.139 0.000 1.003 159 R CB 0.279 30.502 30.300 -0.128 0.000 0.959 159 R HN 0.524 nan 8.270 nan 0.000 0.427 160 P HA 0.070 nan 4.420 nan 0.000 0.271 160 P C -1.034 176.066 177.300 -0.333 0.000 1.218 160 P CA -0.144 62.795 63.100 -0.269 0.000 0.780 160 P CB 0.763 32.319 31.700 -0.240 0.000 0.901 161 R N 2.422 122.784 120.500 -0.230 0.000 2.297 161 R HA 0.349 4.714 4.340 0.041 0.000 0.308 161 R C -0.082 176.126 176.300 -0.154 0.000 1.029 161 R CA -0.758 55.227 56.100 -0.192 0.000 0.929 161 R CB 0.409 30.628 30.300 -0.135 0.000 1.046 161 R HN 0.380 nan 8.270 nan 0.000 0.461 162 I N 4.660 125.141 120.570 -0.150 0.000 2.352 162 I HA 0.049 4.244 4.170 0.041 0.000 0.290 162 I C 0.552 176.656 176.117 -0.021 0.000 1.036 162 I CA -0.134 61.117 61.300 -0.081 0.000 1.336 162 I CB 0.843 38.770 38.000 -0.121 0.000 1.407 162 I HN 0.575 nan 8.210 nan 0.000 0.497 163 H N 7.354 126.401 119.070 -0.038 0.000 3.157 163 H HA 0.078 4.658 4.556 0.041 0.000 0.260 163 H C 0.802 176.160 175.328 0.051 0.000 1.232 163 H CA 0.094 56.138 56.048 -0.006 0.000 1.488 163 H CB 0.756 30.516 29.762 -0.002 0.000 1.548 163 H HN 0.526 nan 8.280 nan 0.000 0.487 164 E N 3.627 123.738 120.200 -0.148 0.000 2.150 164 E HA -0.183 4.192 4.350 0.041 0.000 0.193 164 E C 1.684 178.312 176.600 0.046 0.000 0.985 164 E CA 0.484 56.883 56.400 -0.001 0.000 0.814 164 E CB 0.231 29.898 29.700 -0.055 0.000 0.752 164 E HN 0.782 nan 8.360 nan 0.000 0.466 165 E N 0.731 120.851 120.200 -0.134 0.000 2.033 165 E HA -0.191 4.184 4.350 0.041 0.000 0.199 165 E C 2.178 178.872 176.600 0.157 0.000 1.011 165 E CA 1.668 58.065 56.400 -0.005 0.000 0.815 165 E CB 0.078 29.752 29.700 -0.044 0.000 0.755 165 E HN -0.015 nan 8.360 nan 0.000 0.451 166 V N 0.807 120.942 119.914 0.368 0.000 2.287 166 V HA -0.268 3.877 4.120 0.041 0.000 0.248 166 V C 2.133 178.335 176.094 0.180 0.000 1.053 166 V CA 2.146 64.603 62.300 0.263 0.000 1.027 166 V CB -0.697 31.279 31.823 0.255 0.000 0.646 166 V HN 0.398 nan 8.190 nan 0.000 0.447 167 F N 1.105 121.113 119.950 0.096 0.000 2.095 167 F HA -0.222 4.332 4.527 0.044 0.000 0.298 167 F C 2.583 178.453 175.800 0.116 0.000 1.104 167 F CA 2.036 60.083 58.000 0.079 0.000 1.232 167 F CB -0.343 38.675 39.000 0.030 0.000 0.987 167 F HN -0.064 nan 8.300 nan 0.000 0.475 168 R N -0.067 120.399 120.500 -0.058 0.000 2.092 168 R HA -0.121 4.244 4.340 0.041 0.000 0.231 168 R C 2.639 178.899 176.300 -0.066 0.000 1.119 168 R CA 1.436 57.461 56.100 -0.124 0.000 0.970 168 R CB -0.524 29.811 30.300 0.058 0.000 0.864 168 R HN 0.489 nan 8.270 nan 0.000 0.440 169 S N 0.347 116.032 115.700 -0.026 0.000 2.428 169 S HA -0.090 4.405 4.470 0.041 0.000 0.230 169 S C 1.604 176.169 174.600 -0.058 0.000 1.014 169 S CA 0.805 58.992 58.200 -0.021 0.000 0.957 169 S CB 0.040 63.241 63.200 0.002 0.000 0.784 169 S HN 0.315 nan 8.310 nan 0.000 0.499 170 E N 0.261 120.411 120.200 -0.083 0.000 2.046 170 E HA -0.099 4.276 4.350 0.041 0.000 0.190 170 E C 1.772 178.307 176.600 -0.108 0.000 0.982 170 E CA 0.944 57.292 56.400 -0.086 0.000 0.800 170 E CB -0.343 29.324 29.700 -0.055 0.000 0.756 170 E HN 0.743 nan 8.360 nan 0.000 0.449 171 W N 2.124 123.166 121.300 -0.430 0.000 2.342 171 W HA -0.218 4.453 4.660 0.019 0.000 0.297 171 W C 1.138 177.527 176.519 -0.217 0.000 1.213 171 W CA 1.551 58.651 57.345 -0.407 0.000 1.251 171 W CB 0.132 29.177 29.460 -0.691 0.000 1.136 171 W HN 0.108 nan 8.180 nan 0.000 0.526 172 E N -1.230 118.910 120.200 -0.099 0.000 2.371 172 E HA -0.106 4.268 4.350 0.041 0.000 0.194 172 E C 1.649 178.105 176.600 -0.240 0.000 1.012 172 E CA 1.523 57.847 56.400 -0.127 0.000 0.860 172 E CB -0.064 29.634 29.700 -0.003 0.000 0.811 172 E HN 0.171 nan 8.360 nan 0.000 0.502 173 T N -2.790 111.593 114.554 -0.285 0.000 3.132 173 T HA 0.409 4.783 4.350 0.041 0.000 0.274 173 T C 0.958 175.357 174.700 -0.503 0.000 1.011 173 T CA -0.170 61.686 62.100 -0.406 0.000 0.899 173 T CB 0.794 69.562 68.868 -0.167 0.000 1.089 173 T HN 0.045 nan 8.240 nan 0.000 0.543 174 A N 1.389 123.955 122.820 -0.424 0.000 2.840 174 A HA 0.273 4.618 4.320 0.041 0.000 0.269 174 A C 1.454 178.937 177.584 -0.168 0.000 1.439 174 A CA -0.460 51.441 52.037 -0.227 0.000 1.083 174 A CB -0.853 18.060 19.000 -0.145 0.000 1.019 174 A HN 0.569 nan 8.150 nan 0.000 0.607 175 H N 0.505 119.559 119.070 -0.026 0.000 2.319 175 H HA -0.178 4.397 4.556 0.033 0.000 0.299 175 H C 2.147 177.474 175.328 -0.002 0.000 1.092 175 H CA 1.955 57.992 56.048 -0.019 0.000 1.302 175 H CB -0.163 29.588 29.762 -0.017 0.000 1.373 175 H HN 0.714 nan 8.280 nan 0.000 0.497 176 R N 0.782 121.351 120.500 0.114 0.000 2.080 176 R HA -0.138 4.227 4.340 0.041 0.000 0.236 176 R C 1.875 178.194 176.300 0.031 0.000 1.137 176 R CA 1.547 57.678 56.100 0.050 0.000 0.943 176 R CB 0.058 30.366 30.300 0.013 0.000 0.846 176 R HN 0.208 nan 8.270 nan 0.000 0.431 177 N N 0.600 119.325 118.700 0.042 0.000 2.166 177 N HA -0.137 4.628 4.740 0.041 0.000 0.186 177 N C 1.769 177.290 175.510 0.018 0.000 1.019 177 N CA 1.170 54.235 53.050 0.026 0.000 0.856 177 N CB -0.254 38.292 38.487 0.098 0.000 0.993 177 N HN 0.304 nan 8.380 nan 0.000 0.426 178 R N 0.685 121.212 120.500 0.046 0.000 2.081 178 R HA 0.010 4.374 4.340 0.041 0.000 0.235 178 R C 2.167 178.595 176.300 0.213 0.000 1.131 178 R CA 1.183 57.347 56.100 0.107 0.000 0.960 178 R CB -0.362 30.023 30.300 0.142 0.000 0.856 178 R HN 0.187 nan 8.270 nan 0.000 0.436 179 A N 1.541 124.453 122.820 0.154 0.000 1.873 179 A HA -0.182 4.162 4.320 0.041 0.000 0.218 179 A C 2.230 179.902 177.584 0.146 0.000 1.193 179 A CA 1.354 53.477 52.037 0.145 0.000 0.629 179 A CB -0.697 18.341 19.000 0.064 0.000 0.826 179 A HN 0.181 nan 8.150 nan 0.000 0.447 180 L N -0.902 120.352 121.223 0.051 0.000 1.994 180 L HA -0.220 4.144 4.340 0.041 0.000 0.208 180 L C 3.152 180.063 176.870 0.069 0.000 1.071 180 L CA 1.219 56.064 54.840 0.009 0.000 0.745 180 L CB -0.669 41.318 42.059 -0.119 0.000 0.892 180 L HN 0.454 nan 8.230 nan 0.000 0.431 181 A N -0.742 122.080 122.820 0.003 0.000 1.908 181 A HA -0.258 4.086 4.320 0.041 0.000 0.218 181 A C 2.062 179.606 177.584 -0.067 0.000 1.181 181 A CA 1.679 53.677 52.037 -0.064 0.000 0.627 181 A CB -0.915 17.993 19.000 -0.153 0.000 0.818 181 A HN 0.388 nan 8.150 nan 0.000 0.445 182 Y N -2.159 118.187 120.300 0.076 0.000 2.293 182 Y HA -0.176 4.397 4.550 0.038 0.000 0.291 182 Y C 2.250 178.211 175.900 0.102 0.000 1.137 182 Y CA 1.406 59.552 58.100 0.076 0.000 1.202 182 Y CB -0.697 37.800 38.460 0.063 0.000 0.990 182 Y HN 0.531 nan 8.280 nan 0.000 0.537 183 Y N -0.408 119.989 120.300 0.161 0.000 2.145 183 Y HA -0.262 4.312 4.550 0.040 0.000 0.286 183 Y C 2.016 178.003 175.900 0.146 0.000 1.145 183 Y CA 1.306 59.482 58.100 0.127 0.000 1.148 183 Y CB -0.416 38.091 38.460 0.079 0.000 0.981 183 Y HN -0.009 nan 8.280 nan 0.000 0.507 184 L N 0.838 122.159 121.223 0.163 0.000 2.131 184 L HA -0.186 4.179 4.340 0.041 0.000 0.210 184 L C 2.334 179.252 176.870 0.080 0.000 1.092 184 L CA 1.843 56.773 54.840 0.149 0.000 0.759 184 L CB -1.271 40.889 42.059 0.168 0.000 0.903 184 L HN 0.238 nan 8.230 nan 0.000 0.435 185 K N -0.150 120.273 120.400 0.038 0.000 2.062 185 K HA -0.196 4.149 4.320 0.041 0.000 0.205 185 K C 2.067 178.671 176.600 0.007 0.000 1.051 185 K CA 1.077 57.376 56.287 0.019 0.000 0.941 185 K CB 0.048 32.552 32.500 0.008 0.000 0.719 185 K HN 0.160 nan 8.250 nan 0.000 0.440 186 E N 0.158 120.360 120.200 0.003 0.000 2.049 186 E HA -0.186 4.189 4.350 0.041 0.000 0.198 186 E C 1.453 177.999 176.600 -0.090 0.000 1.007 186 E CA 2.423 58.801 56.400 -0.036 0.000 0.809 186 E CB -0.565 29.103 29.700 -0.052 0.000 0.749 186 E HN 0.413 nan 8.360 nan 0.000 0.450 187 T N -2.022 112.437 114.554 -0.158 0.000 3.194 187 T HA 0.005 4.380 4.350 0.041 0.000 0.251 187 T C 0.681 175.335 174.700 -0.075 0.000 1.132 187 T CA 0.477 62.519 62.100 -0.098 0.000 1.028 187 T CB -0.661 68.146 68.868 -0.103 0.000 0.976 187 T HN 0.477 nan 8.240 nan 0.000 0.535 188 N N -0.393 118.249 118.700 -0.097 0.000 2.776 188 N HA -0.166 4.599 4.740 0.041 0.000 0.249 188 N C -0.780 174.519 175.510 -0.352 0.000 1.111 188 N CA 0.365 53.297 53.050 -0.196 0.000 0.711 188 N CB -1.431 36.910 38.487 -0.244 0.000 1.065 188 N HN 0.539 nan 8.380 nan 0.000 0.556 189 F N 0.068 120.006 119.950 -0.020 0.000 2.654 189 F HA 0.387 4.939 4.527 0.040 0.000 0.303 189 F C 0.315 176.128 175.800 0.021 0.000 1.099 189 F CA -0.106 57.900 58.000 0.010 0.000 1.270 189 F CB 0.530 39.567 39.000 0.061 0.000 1.024 189 F HN 0.038 nan 8.300 nan 0.000 0.548 190 L N 0.933 122.228 121.223 0.120 0.000 2.313 190 L HA 0.365 4.730 4.340 0.041 0.000 0.283 190 L C 0.735 177.631 176.870 0.044 0.000 1.013 190 L CA -0.173 54.715 54.840 0.080 0.000 0.816 190 L CB 1.167 43.249 42.059 0.038 0.000 1.236 190 L HN 0.027 nan 8.230 nan 0.000 0.419 191 E N 4.258 124.493 120.200 0.058 0.000 2.370 191 E HA 0.450 4.825 4.350 0.041 0.000 0.194 191 E C -0.225 176.401 176.600 0.042 0.000 1.057 191 E CA -0.042 56.388 56.400 0.050 0.000 1.011 191 E CB 0.678 30.431 29.700 0.088 0.000 1.132 191 E HN 0.566 nan 8.360 nan 0.000 0.450 192 A N 0.696 123.536 122.820 0.034 0.000 2.515 192 A HA 0.447 4.791 4.320 0.041 0.000 0.299 192 A C -0.961 176.635 177.584 0.020 0.000 1.179 192 A CA -0.811 51.245 52.037 0.031 0.000 0.656 192 A CB 1.179 20.204 19.000 0.042 0.000 1.306 192 A HN -0.054 nan 8.150 nan 0.000 0.459 193 E N 0.035 120.251 120.200 0.026 0.000 2.349 193 E HA 0.330 4.704 4.350 0.041 0.000 0.265 193 E C 1.358 177.949 176.600 -0.014 0.000 1.064 193 E CA -0.347 56.061 56.400 0.013 0.000 0.886 193 E CB 1.281 31.006 29.700 0.042 0.000 1.036 193 E HN 0.358 nan 8.360 nan 0.000 0.413 194 V N 2.393 122.246 119.914 -0.101 0.000 2.252 194 V HA -0.275 3.870 4.120 0.041 0.000 0.249 194 V C 2.024 178.085 176.094 -0.054 0.000 1.056 194 V CA 1.822 63.994 62.300 -0.213 0.000 1.022 194 V CB -0.300 31.125 31.823 -0.664 0.000 0.641 194 V HN 0.562 nan 8.190 nan 0.000 0.445 195 E N -0.235 119.986 120.200 0.036 0.000 2.110 195 E HA -0.238 4.136 4.350 0.041 0.000 0.193 195 E C 2.182 178.942 176.600 0.267 0.000 0.988 195 E CA 1.377 57.890 56.400 0.188 0.000 0.804 195 E CB -0.285 29.562 29.700 0.244 0.000 0.745 195 E HN 0.793 nan 8.360 nan 0.000 0.458 196 E N 0.512 120.816 120.200 0.174 0.000 2.058 196 E HA -0.171 4.204 4.350 0.041 0.000 0.194 196 E C 1.812 178.511 176.600 0.166 0.000 0.997 196 E CA 1.833 58.327 56.400 0.156 0.000 0.801 196 E CB 0.047 29.808 29.700 0.102 0.000 0.746 196 E HN 0.090 nan 8.360 nan 0.000 0.450 197 T N 1.679 116.312 114.554 0.132 0.000 2.708 197 T HA -0.151 4.224 4.350 0.041 0.000 0.266 197 T C 1.733 176.569 174.700 0.228 0.000 1.037 197 T CA 0.980 63.163 62.100 0.138 0.000 1.146 197 T CB -0.220 68.687 68.868 0.066 0.000 0.865 197 T HN 0.084 nan 8.240 nan 0.000 0.435 198 L N 1.309 122.679 121.223 0.246 0.000 2.042 198 L HA -0.084 4.280 4.340 0.041 0.000 0.210 198 L C 2.511 179.716 176.870 0.559 0.000 1.076 198 L CA 1.773 56.833 54.840 0.366 0.000 0.749 198 L CB -1.203 41.021 42.059 0.274 0.000 0.893 198 L HN 0.409 nan 8.230 nan 0.000 0.432 199 E N -0.950 119.594 120.200 0.574 0.000 2.051 199 E HA -0.184 4.190 4.350 0.041 0.000 0.192 199 E C 2.169 178.957 176.600 0.313 0.000 0.991 199 E CA 1.733 58.424 56.400 0.485 0.000 0.799 199 E CB 0.064 29.912 29.700 0.246 0.000 0.748 199 E HN 0.256 nan 8.360 nan 0.000 0.449 200 V N 0.529 120.584 119.914 0.235 0.000 2.255 200 V HA -0.279 3.865 4.120 0.041 0.000 0.247 200 V C 2.191 178.420 176.094 0.226 0.000 1.051 200 V CA 2.235 64.633 62.300 0.165 0.000 1.018 200 V CB -0.845 31.058 31.823 0.133 0.000 0.641 200 V HN 0.442 nan 8.190 nan 0.000 0.445 201 Y N 0.266 120.671 120.300 0.176 0.000 2.145 201 Y HA -0.213 4.361 4.550 0.039 0.000 0.286 201 Y C 2.295 178.330 175.900 0.225 0.000 1.145 201 Y CA 1.725 59.931 58.100 0.176 0.000 1.148 201 Y CB -0.121 38.432 38.460 0.155 0.000 0.981 201 Y HN 0.109 nan 8.280 nan 0.000 0.507 202 L N 0.155 121.501 121.223 0.206 0.000 2.201 202 L HA -0.179 4.185 4.340 0.041 0.000 0.212 202 L C 2.341 179.403 176.870 0.321 0.000 1.105 202 L CA 1.028 55.998 54.840 0.215 0.000 0.775 202 L CB -0.440 41.887 42.059 0.447 0.000 0.913 202 L HN 0.230 nan 8.230 nan 0.000 0.440 203 K N 0.347 120.902 120.400 0.259 0.000 2.076 203 K HA -0.140 4.205 4.320 0.041 0.000 0.204 203 K C 2.083 178.742 176.600 0.098 0.000 1.051 203 K CA 1.188 57.538 56.287 0.105 0.000 0.949 203 K CB -0.121 32.352 32.500 -0.045 0.000 0.726 203 K HN 0.520 nan 8.250 nan 0.000 0.443 204 Q N 0.206 120.053 119.800 0.079 0.000 2.084 204 Q HA -0.144 4.221 4.340 0.041 0.000 0.202 204 Q C 2.296 178.311 176.000 0.025 0.000 0.978 204 Q CA 1.792 57.640 55.803 0.074 0.000 0.844 204 Q CB -0.890 27.892 28.738 0.074 0.000 0.898 204 Q HN 0.122 nan 8.270 nan 0.000 0.426 205 C N 1.145 120.411 119.300 -0.058 0.000 2.410 205 C HA 0.101 4.586 4.460 0.041 0.000 0.281 205 C C 1.731 176.738 174.990 0.028 0.000 1.318 205 C CA 0.229 59.212 59.018 -0.057 0.000 1.776 205 C CB -1.427 26.204 27.740 -0.181 0.000 1.942 205 C HN 0.649 nan 8.230 nan 0.000 0.508 209 S N -0.467 114.887 115.700 -0.577 0.000 2.615 209 S HA 0.711 5.206 4.470 0.041 0.000 0.269 209 S C -0.451 173.651 174.600 -0.829 0.000 1.161 209 S CA -0.629 57.219 58.200 -0.587 0.000 0.817 209 S CB 1.699 64.608 63.200 -0.486 0.000 1.131 209 S HN 0.570 nan 8.310 nan 0.000 0.467 210 T N -2.234 112.043 114.554 -0.462 0.000 2.889 210 T HA 0.561 4.936 4.350 0.041 0.000 0.278 210 T C 1.605 176.326 174.700 0.035 0.000 0.995 210 T CA 0.119 62.065 62.100 -0.256 0.000 0.966 210 T CB 0.518 69.277 68.868 -0.182 0.000 1.237 210 T HN 1.218 nan 8.240 nan 0.000 0.591 211 T N -2.139 112.579 114.554 0.273 0.000 2.803 211 T HA -0.150 4.224 4.350 0.041 0.000 0.269 211 T C 1.603 176.452 174.700 0.248 0.000 1.052 211 T CA 1.646 63.948 62.100 0.336 0.000 1.136 211 T CB -0.722 68.373 68.868 0.377 0.000 0.864 211 T HN 0.773 nan 8.240 nan 0.000 0.467 212 E N 1.180 121.526 120.200 0.243 0.000 2.085 212 E HA -0.205 4.170 4.350 0.041 0.000 0.194 212 E C 1.826 178.489 176.600 0.106 0.000 0.994 212 E CA 1.603 58.130 56.400 0.212 0.000 0.801 212 E CB -0.148 29.710 29.700 0.264 0.000 0.743 212 E HN 0.579 nan 8.360 nan 0.000 0.453 213 D N 0.604 121.029 120.400 0.042 0.000 2.097 213 D HA -0.163 4.501 4.640 0.041 0.000 0.197 213 D C 2.226 178.535 176.300 0.016 0.000 0.984 213 D CA 1.631 55.629 54.000 -0.003 0.000 0.826 213 D CB -0.284 40.471 40.800 -0.075 0.000 0.973 213 D HN 0.471 nan 8.370 nan 0.000 0.460 214 I N -0.737 119.861 120.570 0.048 0.000 2.394 214 I HA -0.061 4.134 4.170 0.041 0.000 0.251 214 I C 2.462 178.623 176.117 0.074 0.000 1.136 214 I CA 1.018 62.364 61.300 0.077 0.000 1.425 214 I CB -0.397 37.691 38.000 0.147 0.000 1.079 214 I HN -0.198 nan 8.210 nan 0.000 0.425 215 A N 1.815 124.689 122.820 0.089 0.000 1.908 215 A HA -0.176 4.168 4.320 0.041 0.000 0.218 215 A C 2.297 179.896 177.584 0.026 0.000 1.181 215 A CA 1.921 53.998 52.037 0.066 0.000 0.627 215 A CB -0.887 18.166 19.000 0.088 0.000 0.818 215 A HN 0.502 nan 8.150 nan 0.000 0.445 216 L N 0.049 121.279 121.223 0.012 0.000 2.017 216 L HA -0.104 4.260 4.340 0.041 0.000 0.208 216 L C 2.226 179.050 176.870 -0.078 0.000 1.073 216 L CA 1.787 56.600 54.840 -0.045 0.000 0.745 216 L CB -0.555 41.481 42.059 -0.039 0.000 0.894 216 L HN 0.447 nan 8.230 nan 0.000 0.432 217 I N -0.661 119.887 120.570 -0.037 0.000 2.226 217 I HA -0.200 3.994 4.170 0.041 0.000 0.245 217 I C 2.505 178.615 176.117 -0.012 0.000 1.100 217 I CA 1.195 62.477 61.300 -0.030 0.000 1.374 217 I CB -1.152 36.848 38.000 0.001 0.000 1.057 217 I HN 0.394 nan 8.210 nan 0.000 0.413 218 G N 1.246 110.051 108.800 0.008 0.000 2.476 218 G HA2 -0.288 3.696 3.960 0.041 0.000 0.218 218 G HA3 -0.288 3.696 3.960 0.041 0.000 0.218 218 G C 1.662 176.575 174.900 0.022 0.000 1.164 218 G CA 0.855 45.966 45.100 0.018 0.000 0.768 218 G HN 0.270 nan 8.290 nan 0.000 0.560 219 L N 0.746 121.976 121.223 0.013 0.000 2.046 219 L HA 0.075 4.439 4.340 0.041 0.000 0.208 219 L C 2.718 179.644 176.870 0.093 0.000 1.077 219 L CA 1.280 56.154 54.840 0.057 0.000 0.747 219 L CB -0.333 41.722 42.059 -0.006 0.000 0.896 219 L HN 0.295 nan 8.230 nan 0.000 0.432 220 I N -1.159 119.392 120.570 -0.031 0.000 2.179 220 I HA -0.340 3.855 4.170 0.041 0.000 0.242 220 I C 2.373 178.529 176.117 0.065 0.000 1.088 220 I CA 1.432 62.709 61.300 -0.038 0.000 1.357 220 I CB -0.395 37.516 38.000 -0.149 0.000 1.051 220 I HN 0.252 nan 8.210 nan 0.000 0.409 221 L N 0.584 121.834 121.223 0.046 0.000 2.046 221 L HA -0.187 4.178 4.340 0.041 0.000 0.208 221 L C 2.857 179.757 176.870 0.050 0.000 1.077 221 L CA 1.253 56.124 54.840 0.053 0.000 0.747 221 L CB -0.724 41.359 42.059 0.039 0.000 0.896 221 L HN 0.243 nan 8.230 nan 0.000 0.432 222 A N -0.755 122.094 122.820 0.049 0.000 2.024 222 A HA -0.232 4.113 4.320 0.041 0.000 0.220 222 A C 1.495 179.013 177.584 -0.109 0.000 1.164 222 A CA 1.544 53.571 52.037 -0.016 0.000 0.643 222 A CB -0.753 18.248 19.000 0.002 0.000 0.806 222 A HN 0.499 nan 8.150 nan 0.000 0.451 223 H N -0.511 118.589 119.070 0.050 0.000 2.507 223 H HA 0.216 4.797 4.556 0.041 0.000 0.294 223 H C -0.520 174.872 175.328 0.108 0.000 1.064 223 H CA 0.091 56.193 56.048 0.091 0.000 1.138 223 H CB 0.200 30.056 29.762 0.156 0.000 1.515 223 H HN 0.338 nan 8.280 nan 0.000 0.547 224 D N -0.019 120.453 120.400 0.119 0.000 2.800 224 D HA -0.163 4.502 4.640 0.041 0.000 0.232 224 D C 1.425 177.806 176.300 0.135 0.000 1.137 224 D CA 1.422 55.482 54.000 0.099 0.000 0.718 224 D CB -1.401 39.440 40.800 0.069 0.000 1.084 224 D HN 0.761 nan 8.370 nan 0.000 0.432 225 G N -0.812 108.072 108.800 0.140 0.000 2.175 225 G HA2 -0.370 3.615 3.960 0.041 0.000 0.244 225 G HA3 -0.370 3.615 3.960 0.041 0.000 0.244 225 G C 0.046 175.045 174.900 0.166 0.000 0.982 225 G CA 0.239 45.414 45.100 0.125 0.000 0.641 225 G HN 0.528 nan 8.290 nan 0.000 0.527 226 Y N 1.652 122.007 120.300 0.091 0.000 2.316 226 Y HA 0.626 5.200 4.550 0.041 0.000 0.331 226 Y C 0.528 176.468 175.900 0.065 0.000 1.083 226 Y CA -0.813 57.344 58.100 0.095 0.000 1.206 226 Y CB 0.585 39.113 38.460 0.114 0.000 1.195 226 Y HN 0.293 nan 8.280 nan 0.000 0.497 227 H N 8.184 126.886 119.070 -0.613 0.000 2.761 227 H HA 0.274 4.855 4.556 0.041 0.000 0.284 227 H C -1.970 172.931 175.328 -0.711 0.000 1.105 227 H CA -2.347 53.411 56.048 -0.482 0.000 1.352 227 H CB 1.187 30.729 29.762 -0.367 0.000 1.423 227 H HN 0.501 nan 8.280 nan 0.000 0.464 228 P HA -0.024 nan 4.420 nan 0.000 0.245 228 P C 0.531 177.582 177.300 -0.413 0.000 1.206 228 P CA 0.383 63.309 63.100 -0.290 0.000 0.781 228 P CB 0.400 31.943 31.700 -0.262 0.000 0.994 229 I N -0.631 119.829 120.570 -0.184 0.000 2.429 229 I HA 0.033 4.228 4.170 0.041 0.000 0.247 229 I C 2.325 178.188 176.117 -0.424 0.000 1.099 229 I CA 1.215 62.394 61.300 -0.202 0.000 1.422 229 I CB -0.490 37.540 38.000 0.050 0.000 1.112 229 I HN -0.244 nan 8.210 nan 0.000 0.430 230 R N -0.712 119.526 120.500 -0.437 0.000 2.240 230 R HA 0.067 4.431 4.340 0.041 0.000 0.203 230 R C -0.219 175.892 176.300 -0.315 0.000 1.011 230 R CA 0.216 56.034 56.100 -0.471 0.000 1.007 230 R CB -0.085 29.782 30.300 -0.722 0.000 0.911 230 R HN 0.308 nan 8.270 nan 0.000 0.468 231 H N 0.005 118.928 119.070 -0.244 0.000 2.748 231 H HA -0.156 4.425 4.556 0.041 0.000 0.322 231 H C -0.716 174.501 175.328 -0.186 0.000 1.208 231 H CA 0.837 56.757 56.048 -0.212 0.000 1.151 231 H CB -1.702 28.079 29.762 0.032 0.000 1.505 231 H HN 0.447 nan 8.280 nan 0.000 0.429 232 E N 0.156 120.157 120.200 -0.332 0.000 2.367 232 E HA 0.277 4.652 4.350 0.041 0.000 0.273 232 E C -0.299 176.247 176.600 -0.089 0.000 0.903 232 E CA -0.967 55.373 56.400 -0.100 0.000 0.764 232 E CB 2.192 31.830 29.700 -0.104 0.000 1.252 232 E HN 0.093 nan 8.360 nan 0.000 0.446 233 Q N 1.536 121.415 119.800 0.132 0.000 2.307 233 Q HA 0.134 4.499 4.340 0.041 0.000 0.259 233 Q C 0.155 176.199 176.000 0.074 0.000 0.998 233 Q CA 0.103 56.005 55.803 0.165 0.000 0.923 233 Q CB 0.977 29.829 28.738 0.189 0.000 1.196 233 Q HN 0.466 nan 8.270 nan 0.000 0.416 234 V N 1.770 121.721 119.914 0.062 0.000 3.455 234 V HA 0.443 4.588 4.120 0.041 0.000 0.250 234 V C 0.476 176.595 176.094 0.041 0.000 1.230 234 V CA 0.187 62.511 62.300 0.040 0.000 1.105 234 V CB 0.109 31.962 31.823 0.050 0.000 0.850 234 V HN 0.562 nan 8.190 nan 0.000 0.461 235 I N 1.728 122.333 120.570 0.058 0.000 2.509 235 I HA 0.537 4.731 4.170 0.041 0.000 0.293 235 I C -2.719 173.439 176.117 0.068 0.000 1.020 235 I CA -2.423 58.910 61.300 0.054 0.000 1.088 235 I CB 2.445 40.478 38.000 0.056 0.000 1.267 235 I HN -0.026 nan 8.210 nan 0.000 0.430 236 P HA -0.001 nan 4.420 nan 0.000 0.266 236 P C 0.478 177.818 177.300 0.066 0.000 1.195 236 P CA -0.169 62.967 63.100 0.060 0.000 0.768 236 P CB 0.717 32.444 31.700 0.045 0.000 0.838 237 K N 2.834 123.275 120.400 0.068 0.000 2.089 237 K HA -0.261 4.083 4.320 0.041 0.000 0.210 237 K C 1.157 177.793 176.600 0.060 0.000 1.048 237 K CA 2.370 58.697 56.287 0.066 0.000 0.926 237 K CB -0.310 32.223 32.500 0.056 0.000 0.714 237 K HN 0.557 nan 8.250 nan 0.000 0.448 238 D N -0.225 120.208 120.400 0.055 0.000 2.224 238 D HA -0.109 4.555 4.640 0.041 0.000 0.205 238 D C 1.868 178.212 176.300 0.074 0.000 0.965 238 D CA 0.770 54.804 54.000 0.057 0.000 0.852 238 D CB -0.399 40.430 40.800 0.049 0.000 0.947 238 D HN 0.112 nan 8.370 nan 0.000 0.494 239 V N 1.119 121.075 119.914 0.069 0.000 2.358 239 V HA -0.126 4.019 4.120 0.041 0.000 0.246 239 V C 2.805 178.971 176.094 0.121 0.000 1.047 239 V CA 1.619 63.969 62.300 0.085 0.000 1.035 239 V CB -0.937 30.911 31.823 0.041 0.000 0.658 239 V HN 0.379 nan 8.190 nan 0.000 0.452 240 A N -0.058 122.818 122.820 0.094 0.000 1.858 240 A HA -0.202 4.143 4.320 0.041 0.000 0.216 240 A C 2.305 179.939 177.584 0.083 0.000 1.190 240 A CA 1.721 53.812 52.037 0.090 0.000 0.617 240 A CB -0.477 18.570 19.000 0.078 0.000 0.827 240 A HN 0.413 nan 8.150 nan 0.000 0.443 241 K N -0.736 119.706 120.400 0.070 0.000 2.034 241 K HA -0.215 4.130 4.320 0.041 0.000 0.214 241 K C 1.916 178.557 176.600 0.068 0.000 1.051 241 K CA 1.590 57.910 56.287 0.055 0.000 0.931 241 K CB -0.976 31.553 32.500 0.049 0.000 0.715 241 K HN 0.408 nan 8.250 nan 0.000 0.446 242 L N 1.124 122.412 121.223 0.109 0.000 2.012 242 L HA -0.178 4.187 4.340 0.041 0.000 0.210 242 L C 2.361 179.312 176.870 0.136 0.000 1.073 242 L CA 2.105 57.034 54.840 0.150 0.000 0.748 242 L CB -1.000 41.209 42.059 0.251 0.000 0.891 242 L HN 0.228 nan 8.230 nan 0.000 0.431 243 A N -0.668 122.266 122.820 0.189 0.000 1.865 243 A HA -0.282 4.063 4.320 0.041 0.000 0.217 243 A C 2.317 179.915 177.584 0.022 0.000 1.191 243 A CA 2.245 54.356 52.037 0.123 0.000 0.623 243 A CB -0.578 18.527 19.000 0.174 0.000 0.826 243 A HN 0.523 nan 8.150 nan 0.000 0.444 244 K N -0.401 120.016 120.400 0.029 0.000 2.097 244 K HA -0.049 4.295 4.320 0.041 0.000 0.206 244 K C 2.288 178.879 176.600 -0.015 0.000 1.049 244 K CA 1.039 57.326 56.287 0.001 0.000 0.933 244 K CB -0.340 32.160 32.500 0.000 0.000 0.717 244 K HN 0.461 nan 8.250 nan 0.000 0.442 245 A N 1.667 124.482 122.820 -0.008 0.000 1.902 245 A HA -0.078 4.267 4.320 0.041 0.000 0.217 245 A C 1.354 178.916 177.584 -0.037 0.000 1.181 245 A CA 0.932 52.962 52.037 -0.012 0.000 0.623 245 A CB -0.512 18.490 19.000 0.004 0.000 0.818 245 A HN 0.108 nan 8.150 nan 0.000 0.443 249 T N -3.474 111.080 114.554 0.000 0.000 3.035 249 T HA -0.024 4.350 4.350 0.041 0.000 0.259 249 T C 1.254 175.940 174.700 -0.024 0.000 1.078 249 T CA 0.954 63.054 62.100 -0.001 0.000 1.132 249 T CB -0.158 68.707 68.868 -0.005 0.000 0.900 249 T HN 0.366 nan 8.240 nan 0.000 0.480 250 C N 1.800 121.064 119.300 -0.059 0.000 3.596 250 C HA 0.647 5.132 4.460 0.041 0.000 0.268 250 C C 1.371 176.273 174.990 -0.146 0.000 1.912 250 C CA -0.548 58.418 59.018 -0.086 0.000 1.721 250 C CB -0.926 26.758 27.740 -0.093 0.000 3.328 250 C HN 0.718 nan 8.230 nan 0.000 0.500 254 N N 0.385 119.273 118.700 0.312 0.000 2.295 254 N HA 0.417 5.182 4.740 0.041 0.000 0.221 254 N C 0.119 175.682 175.510 0.089 0.000 1.129 254 N CA 0.729 53.910 53.050 0.219 0.000 0.836 254 N CB 0.803 39.459 38.487 0.283 0.000 1.040 254 N HN 0.501 nan 8.380 nan 0.000 0.494 255 A N -1.184 121.633 122.820 -0.005 0.000 2.538 255 A HA 0.256 4.601 4.320 0.041 0.000 0.269 255 A C 1.649 179.296 177.584 0.105 0.000 1.231 255 A CA -0.216 51.733 52.037 -0.147 0.000 0.948 255 A CB 0.085 18.889 19.000 -0.326 0.000 1.110 255 A HN 0.091 nan 8.150 nan 0.000 0.529 256 S N 0.349 116.097 115.700 0.080 0.000 2.370 256 S HA -0.130 4.364 4.470 0.041 0.000 0.226 256 S C 2.089 176.752 174.600 0.105 0.000 1.033 256 S CA 1.602 59.855 58.200 0.089 0.000 1.011 256 S CB -0.465 62.750 63.200 0.025 0.000 0.852 256 S HN 0.754 nan 8.310 nan 0.000 0.457 257 G N 1.883 110.716 108.800 0.056 0.000 2.440 257 G HA2 -0.215 3.769 3.960 0.041 0.000 0.218 257 G HA3 -0.215 3.769 3.960 0.041 0.000 0.218 257 G C 1.406 176.317 174.900 0.017 0.000 1.154 257 G CA 0.784 45.897 45.100 0.022 0.000 0.767 257 G HN 0.452 nan 8.290 nan 0.000 0.552 258 K N -0.738 119.688 120.400 0.044 0.000 2.097 258 K HA -0.042 4.303 4.320 0.041 0.000 0.205 258 K C 2.209 178.834 176.600 0.041 0.000 1.050 258 K CA 1.034 57.363 56.287 0.070 0.000 0.938 258 K CB -0.279 32.209 32.500 -0.021 0.000 0.718 258 K HN 0.415 nan 8.250 nan 0.000 0.442 259 Y N 0.888 121.204 120.300 0.027 0.000 2.145 259 Y HA -0.233 4.342 4.550 0.041 0.000 0.286 259 Y C 2.535 178.467 175.900 0.054 0.000 1.145 259 Y CA 1.384 59.509 58.100 0.042 0.000 1.148 259 Y CB -0.413 38.057 38.460 0.016 0.000 0.981 259 Y HN 0.078 nan 8.280 nan 0.000 0.507 260 A N -0.062 122.872 122.820 0.189 0.000 1.908 260 A HA -0.215 4.129 4.320 0.041 0.000 0.218 260 A C 2.345 179.957 177.584 0.047 0.000 1.181 260 A CA 2.090 54.245 52.037 0.197 0.000 0.627 260 A CB -1.209 17.889 19.000 0.164 0.000 0.818 260 A HN 0.434 nan 8.150 nan 0.000 0.445 261 A N -2.342 120.365 122.820 -0.188 0.000 2.021 261 A HA 0.308 4.653 4.320 0.041 0.000 0.216 261 A C 1.498 178.668 177.584 -0.689 0.000 1.163 261 A CA 1.096 52.803 52.037 -0.549 0.000 0.676 261 A CB -0.301 18.213 19.000 -0.810 0.000 0.818 261 A HN 0.465 nan 8.150 nan 0.000 0.453 262 F N -2.212 117.691 119.950 -0.078 0.000 2.706 262 F HA 0.258 4.809 4.527 0.041 0.000 0.313 262 F C 1.396 177.135 175.800 -0.102 0.000 1.096 262 F CA 0.150 58.082 58.000 -0.114 0.000 1.219 262 F CB 0.899 39.789 39.000 -0.183 0.000 1.051 262 F HN 0.006 nan 8.300 nan 0.000 0.568 263 V N -1.627 118.336 119.914 0.083 0.000 3.442 263 V HA 0.480 4.625 4.120 0.041 0.000 0.205 263 V C 1.609 177.780 176.094 0.127 0.000 1.320 263 V CA 0.406 62.759 62.300 0.087 0.000 1.306 263 V CB -0.165 31.731 31.823 0.122 0.000 1.267 263 V HN 0.142 nan 8.190 nan 0.000 0.538 264 G N 0.859 109.767 108.800 0.179 0.000 2.142 264 G HA2 -0.156 3.828 3.960 0.041 0.000 0.225 264 G HA3 -0.156 3.828 3.960 0.041 0.000 0.225 264 G C -0.285 174.640 174.900 0.042 0.000 1.015 264 G CA 0.246 45.481 45.100 0.226 0.000 0.716 264 G HN 0.586 nan 8.290 nan 0.000 0.508 265 V N 0.925 120.881 119.914 0.070 0.000 2.588 265 V HA 0.582 4.726 4.120 0.041 0.000 0.304 265 V C -2.035 174.072 176.094 0.022 0.000 1.042 265 V CA -1.829 60.484 62.300 0.022 0.000 0.877 265 V CB 2.404 34.262 31.823 0.059 0.000 0.996 265 V HN 0.129 nan 8.190 nan 0.000 0.425 266 P HA 0.393 nan 4.420 nan 0.000 0.265 266 P C -0.891 176.403 177.300 -0.010 0.000 1.193 266 P CA 0.266 63.358 63.100 -0.014 0.000 0.765 266 P CB 0.646 32.330 31.700 -0.027 0.000 0.823 267 A N 2.455 125.256 122.820 -0.032 0.000 2.574 267 A HA 0.727 5.072 4.320 0.041 0.000 0.297 267 A C -1.192 176.339 177.584 -0.089 0.000 1.062 267 A CA -0.590 51.412 52.037 -0.058 0.000 0.686 267 A CB 1.606 20.548 19.000 -0.095 0.000 1.285 267 A HN 0.349 nan 8.150 nan 0.000 0.403 268 K N 0.831 121.193 120.400 -0.064 0.000 2.541 268 K HA 0.613 4.957 4.320 0.041 0.000 0.250 268 K C -0.318 176.271 176.600 -0.020 0.000 0.950 268 K CA 0.141 56.393 56.287 -0.058 0.000 0.805 268 K CB 1.592 34.077 32.500 -0.025 0.000 1.166 268 K HN 0.999 nan 8.250 nan 0.000 0.430 269 S N 1.501 117.194 115.700 -0.011 0.000 2.687 269 S HA 0.891 5.386 4.470 0.041 0.000 0.283 269 S C 0.176 174.881 174.600 0.174 0.000 1.170 269 S CA -0.528 57.718 58.200 0.077 0.000 1.008 269 S CB 1.637 64.898 63.200 0.102 0.000 1.026 269 S HN 0.667 nan 8.310 nan 0.000 0.541 270 G N -0.565 108.348 108.800 0.188 0.000 2.619 270 G HA2 0.507 4.492 3.960 0.041 0.000 0.296 270 G HA3 0.507 4.492 3.960 0.041 0.000 0.296 270 G C 0.543 175.545 174.900 0.171 0.000 1.334 270 G CA -0.438 44.798 45.100 0.228 0.000 0.934 270 G HN 1.350 nan 8.290 nan 0.000 0.476 271 V N -0.764 119.250 119.914 0.166 0.000 2.867 271 V HA -0.106 4.039 4.120 0.041 0.000 0.260 271 V C 2.375 178.495 176.094 0.043 0.000 1.099 271 V CA 2.242 64.593 62.300 0.085 0.000 1.122 271 V CB -0.741 31.143 31.823 0.103 0.000 0.708 271 V HN 0.726 nan 8.190 nan 0.000 0.490 272 S N 0.306 116.049 115.700 0.073 0.000 2.489 272 S HA 0.348 4.843 4.470 0.041 0.000 0.228 272 S C 1.689 176.310 174.600 0.035 0.000 0.995 272 S CA 0.779 59.027 58.200 0.080 0.000 0.934 272 S CB 0.194 63.497 63.200 0.173 0.000 0.771 272 S HN 1.690 nan 8.310 nan 0.000 0.522 273 G N 0.252 109.040 108.800 -0.020 0.000 2.148 273 G HA2 0.048 4.032 3.960 0.041 0.000 0.157 273 G HA3 0.048 4.032 3.960 0.041 0.000 0.157 273 G C 0.187 174.990 174.900 -0.162 0.000 1.012 273 G CA -0.487 44.535 45.100 -0.130 0.000 0.677 273 G HN 0.914 nan 8.290 nan 0.000 0.506 274 G N -0.398 108.317 108.800 -0.141 0.000 2.444 274 G HA2 0.696 4.680 3.960 0.041 0.000 0.268 274 G HA3 0.696 4.680 3.960 0.041 0.000 0.268 274 G C 0.036 174.947 174.900 0.019 0.000 1.203 274 G CA -0.322 44.698 45.100 -0.133 0.000 0.835 274 G HN 0.569 nan 8.290 nan 0.000 0.543 278 L N -2.414 118.817 121.223 0.013 0.000 2.582 278 L HA 0.939 5.304 4.340 0.041 0.000 0.257 278 L C -1.273 175.595 176.870 -0.004 0.000 0.974 278 L CA -0.899 53.943 54.840 0.003 0.000 0.851 278 L CB 1.820 43.882 42.059 0.005 0.000 1.424 278 L HN 0.677 nan 8.230 nan 0.000 0.412 279 V N 1.010 120.919 119.914 -0.008 0.000 2.443 279 V HA 0.622 4.767 4.120 0.041 0.000 0.293 279 V C -2.337 173.739 176.094 -0.030 0.000 1.021 279 V CA -1.281 61.015 62.300 -0.006 0.000 0.848 279 V CB 1.696 33.537 31.823 0.031 0.000 0.998 279 V HN 0.733 nan 8.190 nan 0.000 0.424 280 P HA 0.331 nan 4.420 nan 0.000 0.274 280 P C -2.751 174.487 177.300 -0.104 0.000 1.237 280 P CA -1.926 61.100 63.100 -0.123 0.000 0.793 280 P CB -0.125 31.510 31.700 -0.109 0.000 0.977 281 P HA -0.030 nan 4.420 nan 0.000 0.263 281 P C 0.127 177.403 177.300 -0.040 0.000 1.175 281 P CA 0.871 63.923 63.100 -0.080 0.000 0.761 281 P CB 0.217 31.855 31.700 -0.104 0.000 0.794 282 S N 2.345 118.042 115.700 -0.005 0.000 3.137 282 S HA 0.945 5.439 4.470 0.041 0.000 0.292 282 S C -0.711 173.892 174.600 0.006 0.000 1.041 282 S CA -0.246 57.953 58.200 -0.000 0.000 0.956 282 S CB 1.321 64.530 63.200 0.014 0.000 1.360 282 S HN 0.550 nan 8.310 nan 0.000 0.690 288 P HA 0.422 nan 4.420 nan 0.000 0.279 288 P C -0.428 176.612 177.300 -0.433 0.000 1.282 288 P CA -0.134 62.554 63.100 -0.687 0.000 0.788 288 P CB 0.101 30.933 31.700 -1.446 0.000 1.139 289 F N -1.540 118.326 119.950 -0.140 0.000 3.004 289 F HA -0.229 4.323 4.527 0.042 0.000 0.264 289 F C 1.761 177.548 175.800 -0.021 0.000 0.979 289 F CA 0.730 58.690 58.000 -0.066 0.000 0.896 289 F CB -2.231 36.739 39.000 -0.051 0.000 0.813 289 F HN 0.369 nan 8.300 nan 0.000 0.804 290 Q N -1.397 118.443 119.800 0.067 0.000 2.297 290 Q HA -0.070 4.295 4.340 0.041 0.000 0.204 290 Q C 1.543 177.585 176.000 0.069 0.000 0.962 290 Q CA 1.571 57.406 55.803 0.053 0.000 0.879 290 Q CB -0.162 28.581 28.738 0.009 0.000 0.947 290 Q HN 0.499 nan 8.270 nan 0.000 0.462 291 S N 0.464 116.224 115.700 0.100 0.000 2.603 291 S HA 0.313 4.808 4.470 0.041 0.000 0.220 291 S C 0.694 175.395 174.600 0.168 0.000 0.967 291 S CA 0.375 58.657 58.200 0.137 0.000 0.920 291 S CB 0.129 63.426 63.200 0.161 0.000 0.773 291 S HN 0.761 nan 8.310 nan 0.000 0.529 292 G N 0.572 109.458 108.800 0.143 0.000 2.710 292 G HA2 -0.076 3.909 3.960 0.041 0.000 0.668 292 G HA3 -0.076 3.909 3.960 0.041 0.000 0.668 292 G C -0.425 174.572 174.900 0.161 0.000 1.320 292 G CA -0.767 44.400 45.100 0.111 0.000 0.860 292 G HN 1.312 nan 8.290 nan 0.000 0.538 293 C N -1.926 117.418 119.300 0.075 0.000 3.275 293 C HA 0.910 5.395 4.460 0.041 0.000 0.345 293 C C 0.417 175.398 174.990 -0.015 0.000 1.257 293 C CA 0.179 59.196 59.018 -0.001 0.000 1.203 293 C CB 1.391 28.984 27.740 -0.246 0.000 1.492 293 C HN 2.686 nan 8.230 nan 0.000 0.484 294 G N 0.655 109.446 108.800 -0.016 0.000 2.371 294 G HA2 0.741 4.726 3.960 0.041 0.000 0.326 294 G HA3 0.741 4.726 3.960 0.041 0.000 0.326 294 G C -1.186 173.703 174.900 -0.019 0.000 1.127 294 G CA -0.704 44.394 45.100 -0.005 0.000 0.885 294 G HN 0.917 nan 8.290 nan 0.000 0.477 295 I N 0.852 121.429 120.570 0.011 0.000 2.465 295 I HA 0.558 4.753 4.170 0.041 0.000 0.291 295 I C 0.414 176.582 176.117 0.086 0.000 1.014 295 I CA -0.705 60.619 61.300 0.040 0.000 1.093 295 I CB 2.653 40.678 38.000 0.042 0.000 1.267 295 I HN 0.575 nan 8.210 nan 0.000 0.431 296 G N 6.857 115.734 108.800 0.128 0.000 2.626 296 G HA2 0.779 4.763 3.960 0.041 0.000 0.304 296 G HA3 0.779 4.763 3.960 0.041 0.000 0.304 296 G C -1.017 174.003 174.900 0.200 0.000 1.385 296 G CA -0.282 44.923 45.100 0.176 0.000 0.957 296 G HN 0.426 nan 8.290 nan 0.000 0.504 297 I N 1.324 121.999 120.570 0.176 0.000 2.646 297 I HA 0.463 4.657 4.170 0.041 0.000 0.299 297 I C -1.318 174.881 176.117 0.137 0.000 1.036 297 I CA -1.194 60.201 61.300 0.158 0.000 1.074 297 I CB 2.621 40.681 38.000 0.101 0.000 1.258 297 I HN 0.482 nan 8.210 nan 0.000 0.430 298 Y N 3.549 123.818 120.300 -0.052 0.000 2.354 298 Y HA 0.732 5.306 4.550 0.040 0.000 0.330 298 Y C -0.471 175.354 175.900 -0.124 0.000 1.011 298 Y CA -1.127 56.834 58.100 -0.231 0.000 1.099 298 Y CB 2.097 40.380 38.460 -0.294 0.000 1.179 298 Y HN 0.508 nan 8.280 nan 0.000 0.442 299 G N 7.422 115.880 108.800 -0.569 0.000 2.562 299 G HA2 0.269 4.253 3.960 0.041 0.000 0.298 299 G HA3 0.269 4.253 3.960 0.041 0.000 0.298 299 G C -2.637 171.970 174.900 -0.489 0.000 1.499 299 G CA -1.264 43.534 45.100 -0.504 0.000 1.036 299 G HN 0.386 nan 8.290 nan 0.000 0.543 300 P HA -0.052 nan 4.420 nan 0.000 0.221 300 P C 1.185 178.379 177.300 -0.177 0.000 1.145 300 P CA 0.807 63.688 63.100 -0.365 0.000 0.795 300 P CB 0.399 31.914 31.700 -0.309 0.000 0.775 301 A N 1.358 124.088 122.820 -0.149 0.000 2.484 301 A HA 0.329 4.674 4.320 0.041 0.000 0.268 301 A C 0.726 178.278 177.584 -0.054 0.000 1.114 301 A CA -0.257 51.734 52.037 -0.076 0.000 0.780 301 A CB -1.120 17.850 19.000 -0.049 0.000 1.061 301 A HN 0.276 nan 8.150 nan 0.000 0.505 302 I N 0.159 120.709 120.570 -0.034 0.000 2.707 302 I HA 0.729 4.924 4.170 0.041 0.000 0.309 302 I C -0.193 175.924 176.117 0.001 0.000 1.001 302 I CA -1.171 60.120 61.300 -0.015 0.000 1.129 302 I CB 1.818 39.807 38.000 -0.018 0.000 1.308 302 I HN 0.611 nan 8.210 nan 0.000 0.466 303 D N 2.190 122.606 120.400 0.027 0.000 2.506 303 D HA 0.122 4.787 4.640 0.041 0.000 0.272 303 D C 0.772 177.056 176.300 -0.026 0.000 1.214 303 D CA -0.362 53.656 54.000 0.029 0.000 1.067 303 D CB 0.418 41.285 40.800 0.111 0.000 1.117 303 D HN 0.782 nan 8.370 nan 0.000 0.578 304 E N -1.134 118.998 120.200 -0.114 0.000 2.204 304 E HA -0.252 4.123 4.350 0.041 0.000 0.195 304 E C 1.357 177.786 176.600 -0.284 0.000 0.990 304 E CA 1.191 57.446 56.400 -0.241 0.000 0.821 304 E CB -0.717 28.761 29.700 -0.371 0.000 0.750 304 E HN 0.519 nan 8.360 nan 0.000 0.477 305 Y N 0.394 120.681 120.300 -0.022 0.000 2.561 305 Y HA 0.216 4.791 4.550 0.041 0.000 0.291 305 Y C 1.815 177.626 175.900 -0.147 0.000 1.141 305 Y CA 0.569 58.653 58.100 -0.025 0.000 1.303 305 Y CB 0.339 38.837 38.460 0.063 0.000 1.015 305 Y HN 0.251 nan 8.280 nan 0.000 0.547 306 G N 0.147 108.921 108.800 -0.044 0.000 2.144 306 G HA2 -0.257 3.727 3.960 0.041 0.000 0.218 306 G HA3 -0.257 3.727 3.960 0.041 0.000 0.218 306 G C -0.316 174.527 174.900 -0.095 0.000 0.988 306 G CA -0.186 44.783 45.100 -0.219 0.000 0.659 306 G HN 0.451 nan 8.290 nan 0.000 0.522 307 N N 0.237 118.971 118.700 0.057 0.000 2.417 307 N HA 0.538 5.302 4.740 0.041 0.000 0.300 307 N C 0.225 175.770 175.510 0.059 0.000 1.102 307 N CA 0.035 53.137 53.050 0.087 0.000 0.886 307 N CB 1.456 40.023 38.487 0.132 0.000 1.203 307 N HN 0.191 nan 8.380 nan 0.000 0.496 308 S N 1.579 117.293 115.700 0.023 0.000 2.673 308 S HA -0.065 4.429 4.470 0.041 0.000 0.308 308 S C 1.051 175.662 174.600 0.018 0.000 1.246 308 S CA -0.413 57.779 58.200 -0.013 0.000 1.077 308 S CB 0.043 63.210 63.200 -0.055 0.000 0.814 308 S HN 0.515 nan 8.310 nan 0.000 0.503 309 L N 6.069 127.297 121.223 0.009 0.000 1.973 309 L HA -0.008 4.357 4.340 0.041 0.000 0.208 309 L C 2.828 179.691 176.870 -0.012 0.000 1.073 309 L CA 2.745 57.600 54.840 0.025 0.000 0.746 309 L CB -1.323 40.758 42.059 0.037 0.000 0.891 309 L HN 0.964 nan 8.230 nan 0.000 0.433 310 T N -3.418 111.129 114.554 -0.011 0.000 2.867 310 T HA -0.028 4.347 4.350 0.041 0.000 0.268 310 T C 1.941 176.597 174.700 -0.074 0.000 1.057 310 T CA 0.753 62.840 62.100 -0.022 0.000 1.136 310 T CB -1.408 67.495 68.868 0.057 0.000 0.874 310 T HN 0.406 nan 8.240 nan 0.000 0.466 311 G N 1.939 110.708 108.800 -0.050 0.000 2.421 311 G HA2 0.225 4.210 3.960 0.041 0.000 0.216 311 G HA3 0.225 4.210 3.960 0.041 0.000 0.216 311 G C 0.996 175.882 174.900 -0.025 0.000 1.171 311 G CA 0.372 45.453 45.100 -0.032 0.000 0.775 311 G HN 0.828 nan 8.290 nan 0.000 0.543 315 L N 1.879 123.060 121.223 -0.069 0.000 2.042 315 L HA -0.204 4.161 4.340 0.041 0.000 0.210 315 L C 2.251 179.097 176.870 -0.039 0.000 1.076 315 L CA 2.682 57.527 54.840 0.008 0.000 0.749 315 L CB -0.551 41.562 42.059 0.091 0.000 0.893 315 L HN 0.276 nan 8.230 nan 0.000 0.432 316 K N -1.486 118.847 120.400 -0.111 0.000 2.057 316 K HA -0.209 4.136 4.320 0.041 0.000 0.207 316 K C 1.060 177.532 176.600 -0.212 0.000 1.049 316 K CA 0.953 57.148 56.287 -0.154 0.000 0.931 316 K CB -0.244 32.120 32.500 -0.226 0.000 0.714 316 K HN 0.524 nan 8.250 nan 0.000 0.440 320 Q N 0.133 119.855 119.800 -0.130 0.000 2.083 320 Q HA -0.122 4.242 4.340 0.041 0.000 0.198 320 Q C 1.779 177.686 176.000 -0.155 0.000 0.969 320 Q CA 1.848 57.563 55.803 -0.147 0.000 0.838 320 Q CB -0.054 28.537 28.738 -0.244 0.000 0.900 320 Q HN 0.708 nan 8.270 nan 0.000 0.436 321 E N -0.061 119.958 120.200 -0.303 0.000 2.047 321 E HA -0.145 4.230 4.350 0.041 0.000 0.191 321 E C 1.116 177.773 176.600 0.097 0.000 0.987 321 E CA 1.074 57.346 56.400 -0.212 0.000 0.799 321 E CB -0.045 29.412 29.700 -0.407 0.000 0.752 321 E HN 0.317 nan 8.360 nan 0.000 0.449 322 W N 1.491 122.891 121.300 0.166 0.000 3.353 322 W HA 0.261 4.946 4.660 0.041 0.000 0.304 322 W C -0.372 176.224 176.519 0.128 0.000 1.273 322 W CA 0.318 57.776 57.345 0.187 0.000 1.773 322 W CB -0.502 29.137 29.460 0.298 0.000 1.095 322 W HN 0.150 nan 8.180 nan 0.000 0.676 323 E N 0.160 120.509 120.200 0.248 0.000 2.252 323 E HA -0.241 4.133 4.350 0.041 0.000 0.218 323 E C 0.748 177.451 176.600 0.171 0.000 1.253 323 E CA 0.402 56.900 56.400 0.164 0.000 0.705 323 E CB -1.745 28.035 29.700 0.135 0.000 1.172 323 E HN 0.355 nan 8.360 nan 0.000 0.369 324 L N -0.422 120.915 121.223 0.189 0.000 2.492 324 L HA 0.033 4.398 4.340 0.041 0.000 0.223 324 L C 1.428 178.351 176.870 0.088 0.000 1.132 324 L CA 0.121 55.064 54.840 0.171 0.000 0.850 324 L CB 0.046 42.234 42.059 0.214 0.000 0.966 324 L HN 0.082 nan 8.230 nan 0.000 0.454 325 S N 1.385 117.132 115.700 0.078 0.000 2.563 325 S HA -0.019 4.476 4.470 0.041 0.000 0.294 325 S C 1.413 175.991 174.600 -0.037 0.000 1.279 325 S CA -0.392 57.836 58.200 0.047 0.000 1.069 325 S CB 0.349 63.621 63.200 0.121 0.000 0.828 325 S HN 0.374 nan 8.310 nan 0.000 0.497 326 I N 2.591 123.033 120.570 -0.215 0.000 3.334 326 I HA 0.198 4.393 4.170 0.041 0.000 0.282 326 I C 0.060 175.962 176.117 -0.360 0.000 1.313 326 I CA 0.120 61.226 61.300 -0.323 0.000 1.396 326 I CB -0.358 37.383 38.000 -0.431 0.000 1.054 326 I HN 0.366 nan 8.210 nan 0.000 0.495 327 F N 0.000 119.948 119.950 -0.003 0.000 2.286 327 F HA 0.000 4.551 4.527 0.041 0.000 0.279 327 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 327 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574