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 3kro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.164 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 F N 1.468 121.455 119.950 0.060 0.000 2.396 2 F HA 0.390 4.916 4.527 -0.001 0.000 0.343 2 F C 0.624 176.482 175.800 0.096 0.000 1.104 2 F CA 0.720 58.762 58.000 0.070 0.000 1.161 2 F CB 0.742 39.776 39.000 0.056 0.000 1.146 2 F HN 0.909 nan 8.300 nan 0.000 0.522 3 D N 2.585 123.161 120.400 0.294 0.000 2.812 3 D HA -0.300 4.339 4.640 -0.001 0.000 0.237 3 D C 0.470 176.898 176.300 0.213 0.000 1.162 3 D CA 0.421 54.551 54.000 0.216 0.000 0.740 3 D CB -1.170 39.732 40.800 0.170 0.000 1.000 3 D HN 0.450 nan 8.370 nan 0.000 0.416 4 F N 1.120 121.113 119.950 0.071 0.000 2.186 4 F HA -0.070 4.457 4.527 -0.001 0.000 0.299 4 F C 1.827 177.664 175.800 0.062 0.000 1.090 4 F CA 1.690 59.710 58.000 0.034 0.000 1.307 4 F CB 0.067 39.058 39.000 -0.016 0.000 1.019 4 F HN 0.107 nan 8.300 nan 0.000 0.489 5 D N 0.305 120.619 120.400 -0.144 0.000 2.117 5 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 5 D C 2.509 178.699 176.300 -0.183 0.000 0.987 5 D CA 1.565 55.416 54.000 -0.248 0.000 0.829 5 D CB -1.094 39.668 40.800 -0.062 0.000 0.961 5 D HN 0.458 nan 8.370 nan 0.000 0.460 6 G N -0.136 108.630 108.800 -0.056 0.000 2.422 6 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 6 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 6 G C 1.599 176.467 174.900 -0.053 0.000 1.146 6 G CA 0.715 45.793 45.100 -0.036 0.000 0.769 6 G HN 0.347 nan 8.290 nan 0.000 0.547 7 Y N 0.687 120.892 120.300 -0.158 0.000 2.181 7 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 7 Y C 2.805 178.568 175.900 -0.229 0.000 1.146 7 Y CA 1.773 59.785 58.100 -0.147 0.000 1.164 7 Y CB 0.004 38.410 38.460 -0.089 0.000 0.982 7 Y HN 0.066 nan 8.280 nan 0.000 0.515 8 M N -0.451 119.043 119.600 -0.178 0.000 2.175 8 M HA -0.158 4.322 4.480 -0.001 0.000 0.264 8 M C 2.259 178.408 176.300 -0.252 0.000 1.063 8 M CA 1.296 56.429 55.300 -0.279 0.000 1.119 8 M CB -1.241 31.059 32.600 -0.500 0.000 1.377 8 M HN 0.488 nan 8.290 nan 0.000 0.415 9 L N 0.213 121.303 121.223 -0.220 0.000 2.093 9 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 9 L C 2.612 179.384 176.870 -0.163 0.000 1.085 9 L CA 1.649 56.392 54.840 -0.162 0.000 0.755 9 L CB -0.375 41.611 42.059 -0.122 0.000 0.904 9 L HN 0.164 nan 8.230 nan 0.000 0.435 10 R N -0.682 119.698 120.500 -0.199 0.000 2.075 10 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 10 R C 2.238 178.405 176.300 -0.221 0.000 1.126 10 R CA 1.198 57.180 56.100 -0.195 0.000 0.963 10 R CB -0.199 29.969 30.300 -0.219 0.000 0.858 10 R HN 0.259 nan 8.270 nan 0.000 0.435 11 K N 0.320 120.531 120.400 -0.314 0.000 2.057 11 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 11 K C 2.029 178.531 176.600 -0.163 0.000 1.049 11 K CA 1.409 57.538 56.287 -0.263 0.000 0.931 11 K CB -0.291 32.018 32.500 -0.317 0.000 0.714 11 K HN 0.151 nan 8.250 nan 0.000 0.440 12 A N 1.913 124.643 122.820 -0.150 0.000 1.972 12 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 12 A C 2.196 179.729 177.584 -0.085 0.000 1.169 12 A CA 1.341 53.315 52.037 -0.105 0.000 0.635 12 A CB -0.257 18.684 19.000 -0.099 0.000 0.810 12 A HN 0.104 nan 8.150 nan 0.000 0.446 13 K N 0.354 120.699 120.400 -0.092 0.000 2.002 13 K HA -0.085 4.234 4.320 -0.001 0.000 0.209 13 K C 2.215 178.777 176.600 -0.063 0.000 1.048 13 K CA 1.756 58.000 56.287 -0.072 0.000 0.930 13 K CB -0.459 31.997 32.500 -0.074 0.000 0.714 13 K HN 0.427 nan 8.250 nan 0.000 0.438 14 S N 0.706 116.360 115.700 -0.076 0.000 2.370 14 S HA -0.121 4.349 4.470 -0.001 0.000 0.226 14 S C 2.093 176.665 174.600 -0.046 0.000 1.033 14 S CA 1.400 59.563 58.200 -0.062 0.000 1.011 14 S CB -0.258 62.897 63.200 -0.075 0.000 0.852 14 S HN 0.104 nan 8.310 nan 0.000 0.457 15 V N 2.941 122.822 119.914 -0.054 0.000 2.295 15 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 15 V C 2.161 178.239 176.094 -0.027 0.000 1.049 15 V CA 1.582 63.859 62.300 -0.038 0.000 1.024 15 V CB -0.805 30.989 31.823 -0.048 0.000 0.648 15 V HN 0.421 nan 8.190 nan 0.000 0.447 16 N N 0.230 118.909 118.700 -0.035 0.000 2.149 16 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 16 N C 1.836 177.334 175.510 -0.020 0.000 1.019 16 N CA 1.591 54.625 53.050 -0.027 0.000 0.857 16 N CB -0.325 38.142 38.487 -0.033 0.000 0.997 16 N HN 0.493 nan 8.380 nan 0.000 0.426 17 K N 0.597 120.984 120.400 -0.021 0.000 2.057 17 K HA 0.053 4.372 4.320 -0.001 0.000 0.206 17 K C 1.903 178.501 176.600 -0.003 0.000 1.050 17 K CA 1.143 57.422 56.287 -0.014 0.000 0.935 17 K CB -0.088 32.401 32.500 -0.017 0.000 0.715 17 K HN 0.121 nan 8.250 nan 0.000 0.439 18 A N 0.797 123.618 122.820 0.001 0.000 1.930 18 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 18 A C 2.032 179.627 177.584 0.018 0.000 1.175 18 A CA 1.056 53.106 52.037 0.022 0.000 0.627 18 A CB -0.528 18.493 19.000 0.035 0.000 0.815 18 A HN 0.269 nan 8.150 nan 0.000 0.443 19 L N -0.754 120.472 121.223 0.004 0.000 1.994 19 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 19 L C 2.684 179.550 176.870 -0.007 0.000 1.071 19 L CA 1.936 56.774 54.840 -0.003 0.000 0.745 19 L CB -0.602 41.453 42.059 -0.005 0.000 0.892 19 L HN 0.543 nan 8.230 nan 0.000 0.431 20 E N 0.700 120.896 120.200 -0.007 0.000 2.070 20 E HA -0.270 4.079 4.350 -0.001 0.000 0.197 20 E C 2.011 178.608 176.600 -0.006 0.000 1.004 20 E CA 1.923 58.318 56.400 -0.008 0.000 0.805 20 E CB -0.163 29.532 29.700 -0.008 0.000 0.744 20 E HN 0.396 nan 8.360 nan 0.000 0.451 21 A N 0.300 123.122 122.820 0.003 0.000 1.968 21 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 21 A C 2.363 179.959 177.584 0.019 0.000 1.169 21 A CA 1.668 53.712 52.037 0.012 0.000 0.638 21 A CB -0.709 18.306 19.000 0.026 0.000 0.812 21 A HN 0.415 nan 8.150 nan 0.000 0.446 22 A N -0.997 121.831 122.820 0.012 0.000 2.016 22 A HA 0.335 4.654 4.320 -0.001 0.000 0.217 22 A C 0.729 178.319 177.584 0.009 0.000 1.162 22 A CA 1.092 53.142 52.037 0.022 0.000 0.662 22 A CB -0.040 18.867 19.000 -0.155 0.000 0.812 22 A HN 0.435 nan 8.150 nan 0.000 0.450 23 V N 2.197 122.081 119.914 -0.050 0.000 2.320 23 V HA 0.218 4.338 4.120 -0.001 0.000 0.268 23 V C -0.808 175.240 176.094 -0.076 0.000 1.021 23 V CA -0.736 61.482 62.300 -0.136 0.000 0.813 23 V CB 0.849 32.601 31.823 -0.117 0.000 1.054 23 V HN 0.410 nan 8.190 nan 0.000 0.444 24 Q N 2.666 122.412 119.800 -0.090 0.000 2.260 24 Q HA 0.514 4.853 4.340 -0.001 0.000 0.238 24 Q C 0.001 175.937 176.000 -0.106 0.000 0.948 24 Q CA -0.663 55.092 55.803 -0.079 0.000 0.895 24 Q CB 1.565 30.251 28.738 -0.087 0.000 1.218 24 Q HN 0.417 nan 8.270 nan 0.000 0.470 25 M N 2.156 121.710 119.600 -0.078 0.000 2.239 25 M HA 0.093 4.572 4.480 -0.001 0.000 0.348 25 M C 0.126 176.297 176.300 -0.215 0.000 1.239 25 M CA 0.913 56.162 55.300 -0.085 0.000 1.114 25 M CB -0.350 32.230 32.600 -0.033 0.000 1.641 25 M HN 0.548 nan 8.290 nan 0.000 0.453 26 K N 1.183 121.351 120.400 -0.386 0.000 2.658 26 K HA 0.444 4.764 4.320 -0.001 0.000 0.293 26 K C -1.180 175.211 176.600 -0.348 0.000 1.026 26 K CA -1.033 55.005 56.287 -0.416 0.000 0.871 26 K CB 1.224 33.411 32.500 -0.521 0.000 1.524 26 K HN 0.329 nan 8.250 nan 0.000 0.400 27 E N 1.508 121.598 120.200 -0.182 0.000 2.360 27 E HA 0.164 4.514 4.350 -0.001 0.000 0.269 27 E C -2.199 174.424 176.600 0.037 0.000 1.022 27 E CA -1.557 54.818 56.400 -0.041 0.000 0.887 27 E CB 0.378 30.060 29.700 -0.029 0.000 0.990 27 E HN 0.343 nan 8.360 nan 0.000 0.426 28 P HA 0.126 nan 4.420 nan 0.000 0.282 28 P C 0.745 178.143 177.300 0.163 0.000 1.274 28 P CA -0.141 63.020 63.100 0.102 0.000 0.770 28 P CB 0.593 32.332 31.700 0.065 0.000 0.867 29 L N 2.305 123.578 121.223 0.084 0.000 2.042 29 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 29 L C 2.155 179.063 176.870 0.063 0.000 1.076 29 L CA 1.726 56.611 54.840 0.074 0.000 0.749 29 L CB -0.635 41.449 42.059 0.040 0.000 0.893 29 L HN 0.429 nan 8.230 nan 0.000 0.432 30 K N -0.216 120.207 120.400 0.040 0.000 2.097 30 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 30 K C 2.104 178.625 176.600 -0.132 0.000 1.050 30 K CA 1.026 57.315 56.287 0.003 0.000 0.938 30 K CB -0.064 32.462 32.500 0.043 0.000 0.718 30 K HN 0.200 nan 8.250 nan 0.000 0.442 31 I N 0.866 121.368 120.570 -0.113 0.000 2.179 31 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 31 I C 2.046 177.946 176.117 -0.360 0.000 1.088 31 I CA 1.820 62.974 61.300 -0.244 0.000 1.357 31 I CB -1.241 36.609 38.000 -0.251 0.000 1.051 31 I HN 0.219 nan 8.210 nan 0.000 0.409 32 H N 0.044 119.017 119.070 -0.162 0.000 2.395 32 H HA -0.094 4.462 4.556 0.000 0.000 0.299 32 H C 2.196 177.421 175.328 -0.172 0.000 1.070 32 H CA 1.271 57.221 56.048 -0.164 0.000 1.356 32 H CB -0.033 29.649 29.762 -0.134 0.000 1.401 32 H HN 0.348 nan 8.280 nan 0.000 0.524 33 E N 0.037 120.193 120.200 -0.074 0.000 2.077 33 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 33 E C 2.344 178.732 176.600 -0.353 0.000 0.989 33 E CA 1.124 57.471 56.400 -0.088 0.000 0.800 33 E CB 0.000 29.720 29.700 0.033 0.000 0.746 33 E HN 0.316 nan 8.360 nan 0.000 0.452 34 S N -0.222 114.990 115.700 -0.813 0.000 2.368 34 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 34 S C 2.016 176.394 174.600 -0.370 0.000 1.029 34 S CA 1.260 58.801 58.200 -1.098 0.000 0.988 34 S CB -0.125 62.436 63.200 -1.065 0.000 0.838 34 S HN 0.232 nan 8.310 nan 0.000 0.462 35 M N 0.532 119.963 119.600 -0.281 0.000 2.080 35 M HA -0.122 4.358 4.480 -0.001 0.000 0.260 35 M C 2.502 178.762 176.300 -0.066 0.000 1.068 35 M CA 1.794 56.998 55.300 -0.160 0.000 1.109 35 M CB -0.385 32.096 32.600 -0.198 0.000 1.342 35 M HN 0.241 nan 8.290 nan 0.000 0.405 36 R N -1.149 119.328 120.500 -0.039 0.000 2.115 36 R HA -0.148 4.192 4.340 -0.001 0.000 0.230 36 R C 2.129 178.468 176.300 0.066 0.000 1.111 36 R CA 1.395 57.502 56.100 0.012 0.000 0.976 36 R CB -0.544 29.771 30.300 0.025 0.000 0.870 36 R HN 0.390 nan 8.270 nan 0.000 0.445 37 Y N 1.125 121.419 120.300 -0.010 0.000 2.081 37 Y HA -0.326 4.224 4.550 -0.002 0.000 0.280 37 Y C 2.213 178.147 175.900 0.057 0.000 1.163 37 Y CA 2.137 60.288 58.100 0.086 0.000 1.135 37 Y CB -0.006 38.597 38.460 0.239 0.000 0.970 37 Y HN -0.050 nan 8.280 nan 0.000 0.498 38 S N -0.267 115.508 115.700 0.125 0.000 2.406 38 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 38 S C 1.716 176.298 174.600 -0.029 0.000 1.030 38 S CA 0.835 59.045 58.200 0.015 0.000 0.958 38 S CB -0.419 62.831 63.200 0.084 0.000 0.811 38 S HN 0.390 nan 8.310 nan 0.000 0.489 39 L N 1.603 122.818 121.223 -0.013 0.000 2.093 39 L HA 0.163 4.502 4.340 -0.001 0.000 0.208 39 L C 1.321 178.178 176.870 -0.021 0.000 1.085 39 L CA 1.697 56.529 54.840 -0.014 0.000 0.755 39 L CB -0.346 41.707 42.059 -0.011 0.000 0.904 39 L HN 0.265 nan 8.230 nan 0.000 0.435 40 L N -0.881 120.323 121.223 -0.032 0.000 2.741 40 L HA 0.259 4.598 4.340 -0.001 0.000 0.237 40 L C 1.924 178.757 176.870 -0.060 0.000 1.178 40 L CA 0.317 55.136 54.840 -0.036 0.000 0.973 40 L CB -0.491 41.554 42.059 -0.022 0.000 1.255 40 L HN 0.187 nan 8.230 nan 0.000 0.498 41 A N 0.321 123.087 122.820 -0.091 0.000 2.209 41 A HA 0.378 4.697 4.320 -0.001 0.000 0.212 41 A C 1.319 178.860 177.584 -0.072 0.000 1.158 41 A CA 0.763 52.727 52.037 -0.121 0.000 0.742 41 A CB -0.379 18.510 19.000 -0.185 0.000 0.790 41 A HN 0.493 nan 8.150 nan 0.000 0.472 42 G N -3.016 105.757 108.800 -0.046 0.000 2.705 42 G HA2 0.481 4.441 3.960 -0.001 0.000 0.686 42 G HA3 0.481 4.441 3.960 -0.001 0.000 0.686 42 G C 0.122 175.012 174.900 -0.017 0.000 1.285 42 G CA -0.368 44.713 45.100 -0.032 0.000 0.800 42 G HN 2.126 nan 8.290 nan 0.000 0.611 43 G N -0.338 108.455 108.800 -0.012 0.000 2.321 43 G HA2 0.593 4.552 3.960 -0.001 0.000 0.296 43 G HA3 0.593 4.552 3.960 -0.001 0.000 0.296 43 G C 0.430 175.320 174.900 -0.017 0.000 1.287 43 G CA 0.313 45.414 45.100 0.002 0.000 0.846 43 G HN 0.874 nan 8.290 nan 0.000 0.508 44 K N -0.136 120.253 120.400 -0.018 0.000 2.288 44 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 44 K C 0.720 177.279 176.600 -0.069 0.000 1.048 44 K CA 0.417 56.675 56.287 -0.047 0.000 0.956 44 K CB -0.019 32.461 32.500 -0.034 0.000 0.746 44 K HN 0.327 nan 8.250 nan 0.000 0.461 45 R N -0.154 120.306 120.500 -0.066 0.000 3.525 45 R HA -0.149 4.191 4.340 -0.001 0.000 0.276 45 R C 0.902 177.146 176.300 -0.092 0.000 1.116 45 R CA 0.370 56.424 56.100 -0.078 0.000 0.745 45 R CB -3.086 27.173 30.300 -0.068 0.000 1.185 45 R HN 0.113 nan 8.270 nan 0.000 0.454 46 V N -0.056 119.792 119.914 -0.111 0.000 2.332 46 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 46 V C 2.563 178.598 176.094 -0.099 0.000 1.055 46 V CA 2.496 64.741 62.300 -0.092 0.000 1.038 46 V CB -0.293 31.463 31.823 -0.111 0.000 0.651 46 V HN 0.406 nan 8.190 nan 0.000 0.450 47 R N 0.005 120.408 120.500 -0.163 0.000 2.070 47 R HA -0.132 4.207 4.340 -0.001 0.000 0.233 47 R C 0.157 176.407 176.300 -0.084 0.000 1.137 47 R CA 1.998 58.013 56.100 -0.140 0.000 0.945 47 R CB -1.706 28.475 30.300 -0.200 0.000 0.845 47 R HN 0.451 nan 8.270 nan 0.000 0.430 48 P HA -0.209 nan 4.420 nan 0.000 0.215 48 P C 1.340 178.616 177.300 -0.040 0.000 1.153 48 P CA 1.162 64.229 63.100 -0.054 0.000 0.853 48 P CB -0.064 31.604 31.700 -0.053 0.000 0.788 49 M N -0.778 118.802 119.600 -0.034 0.000 2.086 49 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 49 M C 1.870 178.193 176.300 0.039 0.000 1.067 49 M CA 1.941 57.245 55.300 0.006 0.000 1.116 49 M CB -1.368 31.253 32.600 0.034 0.000 1.348 49 M HN -0.075 nan 8.290 nan 0.000 0.407 50 L N -0.133 121.106 121.223 0.026 0.000 2.042 50 L HA -0.307 4.033 4.340 -0.001 0.000 0.210 50 L C 2.948 179.821 176.870 0.005 0.000 1.076 50 L CA 1.600 56.462 54.840 0.037 0.000 0.749 50 L CB -0.925 41.152 42.059 0.031 0.000 0.893 50 L HN 0.541 nan 8.230 nan 0.000 0.432 51 C N 0.347 119.638 119.300 -0.015 0.000 2.436 51 C HA -0.164 4.295 4.460 -0.001 0.000 0.277 51 C C 2.717 177.693 174.990 -0.024 0.000 1.241 51 C CA 0.754 59.757 59.018 -0.026 0.000 1.721 51 C CB -0.643 27.075 27.740 -0.038 0.000 2.043 51 C HN 0.416 nan 8.230 nan 0.000 0.472 52 I N 1.545 122.104 120.570 -0.018 0.000 2.142 52 I HA -0.175 3.995 4.170 -0.001 0.000 0.240 52 I C 2.906 179.024 176.117 0.001 0.000 1.078 52 I CA 1.784 63.075 61.300 -0.015 0.000 1.343 52 I CB -0.736 37.248 38.000 -0.026 0.000 1.046 52 I HN 0.424 nan 8.210 nan 0.000 0.405 53 A N 0.772 123.610 122.820 0.031 0.000 1.908 53 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 53 A C 2.518 180.067 177.584 -0.058 0.000 1.181 53 A CA 2.145 54.203 52.037 0.036 0.000 0.627 53 A CB -0.890 18.150 19.000 0.066 0.000 0.818 53 A HN 0.471 nan 8.150 nan 0.000 0.445 54 A N -1.443 121.333 122.820 -0.074 0.000 1.930 54 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 54 A C 2.380 179.914 177.584 -0.083 0.000 1.175 54 A CA 1.553 53.519 52.037 -0.119 0.000 0.627 54 A CB -1.320 17.630 19.000 -0.084 0.000 0.815 54 A HN 0.742 nan 8.150 nan 0.000 0.443 55 C N 0.042 119.313 119.300 -0.047 0.000 2.436 55 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 55 C C 2.591 177.564 174.990 -0.027 0.000 1.241 55 C CA 1.561 60.560 59.018 -0.032 0.000 1.721 55 C CB -1.262 26.463 27.740 -0.026 0.000 2.043 55 C HN 0.701 nan 8.230 nan 0.000 0.472 56 E N 0.132 120.320 120.200 -0.020 0.000 2.150 56 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 56 E C 1.921 178.510 176.600 -0.017 0.000 0.985 56 E CA 1.054 57.452 56.400 -0.004 0.000 0.814 56 E CB -0.332 29.381 29.700 0.023 0.000 0.752 56 E HN 0.644 nan 8.360 nan 0.000 0.466 57 L N 1.193 122.376 121.223 -0.068 0.000 2.079 57 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 57 L C 2.094 178.934 176.870 -0.050 0.000 1.081 57 L CA 1.399 56.166 54.840 -0.122 0.000 0.752 57 L CB -0.113 41.751 42.059 -0.325 0.000 0.896 57 L HN 0.111 nan 8.230 nan 0.000 0.433 58 V N -2.921 116.981 119.914 -0.019 0.000 3.421 58 V HA 0.555 4.675 4.120 -0.001 0.000 0.316 58 V C 1.349 177.442 176.094 -0.001 0.000 1.347 58 V CA 0.323 62.642 62.300 0.031 0.000 1.183 58 V CB -0.656 31.203 31.823 0.061 0.000 1.092 58 V HN 0.598 nan 8.190 nan 0.000 0.433 59 G N -0.758 108.038 108.800 -0.007 0.000 2.194 59 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.236 59 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.236 59 G C 0.689 175.592 174.900 0.006 0.000 0.987 59 G CA 0.019 45.120 45.100 0.002 0.000 0.635 59 G HN 1.356 nan 8.290 nan 0.000 0.520 60 G N 0.109 108.909 108.800 -0.000 0.000 2.588 60 G HA2 0.559 4.519 3.960 -0.001 0.000 0.278 60 G HA3 0.559 4.519 3.960 -0.001 0.000 0.278 60 G C -0.126 174.772 174.900 -0.002 0.000 1.307 60 G CA 0.512 45.610 45.100 -0.003 0.000 1.016 60 G HN 0.896 nan 8.290 nan 0.000 0.503 61 D N -2.838 117.558 120.400 -0.007 0.000 2.423 61 D HA 0.260 4.899 4.640 -0.001 0.000 0.235 61 D C 0.852 177.143 176.300 -0.015 0.000 1.011 61 D CA -0.791 53.205 54.000 -0.007 0.000 0.963 61 D CB 1.968 42.764 40.800 -0.006 0.000 1.349 61 D HN 0.443 nan 8.370 nan 0.000 0.508 62 E N 0.370 120.560 120.200 -0.017 0.000 2.118 62 E HA -0.280 4.069 4.350 -0.001 0.000 0.195 62 E C 1.464 178.047 176.600 -0.027 0.000 0.992 62 E CA 1.274 57.658 56.400 -0.026 0.000 0.804 62 E CB 0.061 29.741 29.700 -0.034 0.000 0.741 62 E HN 0.401 nan 8.360 nan 0.000 0.458 63 S N -0.656 115.029 115.700 -0.024 0.000 2.359 63 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 63 S C 1.940 176.521 174.600 -0.033 0.000 1.035 63 S CA 1.935 60.120 58.200 -0.025 0.000 1.018 63 S CB -0.454 62.734 63.200 -0.021 0.000 0.876 63 S HN 0.423 nan 8.310 nan 0.000 0.448 64 T N 1.447 115.982 114.554 -0.032 0.000 2.867 64 T HA 0.092 4.441 4.350 -0.001 0.000 0.268 64 T C 1.805 176.476 174.700 -0.049 0.000 1.057 64 T CA 1.202 63.278 62.100 -0.040 0.000 1.136 64 T CB -0.376 68.473 68.868 -0.032 0.000 0.874 64 T HN 0.486 nan 8.240 nan 0.000 0.466 65 A N 0.417 123.212 122.820 -0.042 0.000 2.238 65 A HA 0.324 4.643 4.320 -0.001 0.000 0.210 65 A C 2.002 179.557 177.584 -0.048 0.000 1.179 65 A CA 0.274 52.283 52.037 -0.046 0.000 0.827 65 A CB -0.433 18.545 19.000 -0.037 0.000 0.856 65 A HN 0.347 nan 8.150 nan 0.000 0.488 66 M N 0.881 120.456 119.600 -0.042 0.000 2.117 66 M HA 0.002 4.482 4.480 -0.001 0.000 0.262 66 M C -1.127 175.165 176.300 -0.013 0.000 1.065 66 M CA 1.604 56.889 55.300 -0.024 0.000 1.114 66 M CB -1.030 31.564 32.600 -0.010 0.000 1.361 66 M HN 0.114 nan 8.290 nan 0.000 0.408 67 P HA -0.083 nan 4.420 nan 0.000 0.215 67 P C 1.202 178.461 177.300 -0.069 0.000 1.157 67 P CA 2.282 65.285 63.100 -0.162 0.000 0.868 67 P CB -0.346 31.084 31.700 -0.451 0.000 0.788 68 A N -0.042 122.718 122.820 -0.099 0.000 1.902 68 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 68 A C 2.329 179.878 177.584 -0.058 0.000 1.181 68 A CA 2.167 54.151 52.037 -0.088 0.000 0.623 68 A CB -1.654 17.295 19.000 -0.086 0.000 0.818 68 A HN 0.189 nan 8.150 nan 0.000 0.443 69 A N -1.123 121.673 122.820 -0.040 0.000 1.902 69 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 69 A C 2.293 179.864 177.584 -0.021 0.000 1.181 69 A CA 1.738 53.754 52.037 -0.035 0.000 0.623 69 A CB -1.228 17.753 19.000 -0.031 0.000 0.818 69 A HN 0.597 nan 8.150 nan 0.000 0.443 70 C N -1.268 118.040 119.300 0.013 0.000 2.457 70 C HA 0.150 4.609 4.460 -0.001 0.000 0.278 70 C C 3.305 178.303 174.990 0.013 0.000 1.309 70 C CA 0.579 59.616 59.018 0.031 0.000 1.735 70 C CB -1.221 26.574 27.740 0.093 0.000 1.992 70 C HN 0.705 nan 8.230 nan 0.000 0.493 71 A N 1.115 123.934 122.820 -0.002 0.000 1.902 71 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 71 A C 2.265 179.796 177.584 -0.088 0.000 1.181 71 A CA 2.231 54.224 52.037 -0.073 0.000 0.623 71 A CB -0.829 18.073 19.000 -0.163 0.000 0.818 71 A HN 0.587 nan 8.150 nan 0.000 0.443 72 V N -1.836 118.030 119.914 -0.079 0.000 2.515 72 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 72 V C 2.151 178.229 176.094 -0.026 0.000 1.058 72 V CA 2.532 64.791 62.300 -0.070 0.000 1.064 72 V CB -0.909 30.867 31.823 -0.078 0.000 0.675 72 V HN 0.518 nan 8.190 nan 0.000 0.461 73 E N 0.455 120.645 120.200 -0.015 0.000 2.152 73 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 73 E C 2.068 178.703 176.600 0.058 0.000 0.983 73 E CA 1.537 57.954 56.400 0.028 0.000 0.818 73 E CB -0.438 29.267 29.700 0.008 0.000 0.758 73 E HN 0.639 nan 8.360 nan 0.000 0.467 74 M N -0.267 119.346 119.600 0.022 0.000 2.086 74 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 74 M C 1.684 177.990 176.300 0.010 0.000 1.067 74 M CA 1.035 56.348 55.300 0.021 0.000 1.116 74 M CB -0.211 32.407 32.600 0.031 0.000 1.348 74 M HN 0.191 nan 8.290 nan 0.000 0.407 75 I N -0.576 119.995 120.570 0.002 0.000 2.179 75 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 75 I C 2.430 178.569 176.117 0.035 0.000 1.088 75 I CA 1.880 63.183 61.300 0.005 0.000 1.357 75 I CB -1.738 36.256 38.000 -0.011 0.000 1.051 75 I HN 0.371 nan 8.210 nan 0.000 0.409 76 H N 1.205 120.248 119.070 -0.046 0.000 2.319 76 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 76 H C 2.171 177.479 175.328 -0.034 0.000 1.092 76 H CA 2.627 58.650 56.048 -0.042 0.000 1.302 76 H CB -0.215 29.516 29.762 -0.052 0.000 1.373 76 H HN 0.202 nan 8.280 nan 0.000 0.497 77 T N 0.977 115.499 114.554 -0.054 0.000 2.684 77 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 77 T C 1.968 176.586 174.700 -0.136 0.000 1.036 77 T CA 2.208 64.233 62.100 -0.125 0.000 1.148 77 T CB -0.346 68.499 68.868 -0.038 0.000 0.863 77 T HN 0.574 nan 8.240 nan 0.000 0.436 78 M N 2.320 121.845 119.600 -0.124 0.000 2.394 78 M HA 0.111 4.591 4.480 -0.001 0.000 0.264 78 M C 2.176 178.343 176.300 -0.222 0.000 1.073 78 M CA 1.572 56.743 55.300 -0.215 0.000 1.111 78 M CB -1.068 31.376 32.600 -0.259 0.000 1.401 78 M HN 0.170 nan 8.290 nan 0.000 0.448 79 S N 1.093 116.718 115.700 -0.124 0.000 2.383 79 S HA -0.041 4.428 4.470 -0.001 0.000 0.227 79 S C 1.908 176.482 174.600 -0.042 0.000 1.026 79 S CA 1.234 59.404 58.200 -0.049 0.000 0.981 79 S CB -1.154 62.037 63.200 -0.016 0.000 0.818 79 S HN 0.670 nan 8.310 nan 0.000 0.472 80 L N 0.102 121.253 121.223 -0.120 0.000 2.179 80 L HA 0.103 4.443 4.340 -0.001 0.000 0.208 80 L C 2.841 179.719 176.870 0.014 0.000 1.096 80 L CA 1.014 55.809 54.840 -0.074 0.000 0.779 80 L CB -0.625 41.340 42.059 -0.158 0.000 0.922 80 L HN 0.291 nan 8.230 nan 0.000 0.443 81 M N -1.117 118.483 119.600 0.002 0.000 2.159 81 M HA -0.192 4.288 4.480 -0.001 0.000 0.263 81 M C 2.147 178.562 176.300 0.191 0.000 1.063 81 M CA 1.775 57.129 55.300 0.090 0.000 1.110 81 M CB -0.541 32.079 32.600 0.033 0.000 1.374 81 M HN 0.268 nan 8.290 nan 0.000 0.411 82 H N -1.120 117.969 119.070 0.032 0.000 2.403 82 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 82 H C 1.700 177.033 175.328 0.009 0.000 1.059 82 H CA 1.131 57.188 56.048 0.016 0.000 1.363 82 H CB 0.093 29.864 29.762 0.014 0.000 1.410 82 H HN 0.398 nan 8.280 nan 0.000 0.528 83 D N 0.452 120.941 120.400 0.148 0.000 2.144 83 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 83 D C 1.406 177.752 176.300 0.077 0.000 0.984 83 D CA 1.164 55.219 54.000 0.090 0.000 0.834 83 D CB -0.011 40.832 40.800 0.073 0.000 0.955 83 D HN 0.208 nan 8.370 nan 0.000 0.465 84 D N -0.182 120.282 120.400 0.107 0.000 2.348 84 D HA -0.014 4.625 4.640 -0.001 0.000 0.216 84 D C 0.533 176.888 176.300 0.091 0.000 0.970 84 D CA 0.123 54.212 54.000 0.149 0.000 0.889 84 D CB -0.078 40.862 40.800 0.234 0.000 0.912 84 D HN 0.356 nan 8.370 nan 0.000 0.524 85 L N 1.019 122.201 121.223 -0.068 0.000 2.499 85 L HA -0.031 4.308 4.340 -0.001 0.000 0.281 85 L C -0.980 175.737 176.870 -0.255 0.000 1.234 85 L CA -1.065 53.557 54.840 -0.364 0.000 0.839 85 L CB 0.236 42.161 42.059 -0.224 0.000 1.104 85 L HN -0.185 nan 8.230 nan 0.000 0.500 86 P HA -0.188 nan 4.420 nan 0.000 0.215 86 P C 1.595 178.852 177.300 -0.072 0.000 1.157 86 P CA 1.543 64.570 63.100 -0.121 0.000 0.874 86 P CB -0.041 31.598 31.700 -0.103 0.000 0.790 87 C N -3.683 115.565 119.300 -0.086 0.000 2.422 87 C HA 0.043 4.502 4.460 -0.001 0.000 0.286 87 C C 1.953 176.921 174.990 -0.038 0.000 1.412 87 C CA 0.213 59.199 59.018 -0.054 0.000 1.786 87 C CB -1.769 25.935 27.740 -0.059 0.000 1.835 87 C HN 0.075 nan 8.230 nan 0.000 0.533 88 M N 1.716 121.290 119.600 -0.043 0.000 2.307 88 M HA 0.190 4.670 4.480 -0.001 0.000 0.212 88 M C 1.199 177.503 176.300 0.008 0.000 1.447 88 M CA 0.595 55.888 55.300 -0.011 0.000 1.872 88 M CB -1.087 31.512 32.600 -0.002 0.000 1.106 88 M HN 0.048 nan 8.290 nan 0.000 0.903 89 D N 0.613 121.029 120.400 0.026 0.000 2.363 89 D HA -0.002 4.637 4.640 -0.001 0.000 0.226 89 D C 0.030 176.359 176.300 0.049 0.000 1.020 89 D CA 0.267 54.292 54.000 0.043 0.000 0.892 89 D CB -0.849 39.986 40.800 0.059 0.000 0.900 89 D HN 0.495 nan 8.370 nan 0.000 0.531 90 N N 1.773 120.495 118.700 0.036 0.000 2.689 90 N HA -0.191 4.548 4.740 -0.001 0.000 0.263 90 N C -1.326 174.253 175.510 0.114 0.000 0.987 90 N CA 0.400 53.486 53.050 0.061 0.000 0.782 90 N CB -0.618 37.895 38.487 0.043 0.000 0.903 90 N HN 0.020 nan 8.380 nan 0.000 0.547 91 D N -0.029 120.466 120.400 0.160 0.000 2.210 91 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 91 D C 0.508 176.900 176.300 0.154 0.000 1.062 91 D CA -0.335 53.751 54.000 0.143 0.000 0.891 91 D CB 1.062 41.936 40.800 0.124 0.000 1.186 91 D HN 0.272 nan 8.370 nan 0.000 0.432 92 D N 0.662 121.109 120.400 0.079 0.000 2.392 92 D HA 0.200 4.839 4.640 -0.001 0.000 0.206 92 D C 0.232 176.536 176.300 0.008 0.000 1.046 92 D CA 0.362 54.374 54.000 0.020 0.000 0.865 92 D CB 0.817 41.629 40.800 0.019 0.000 0.969 92 D HN 0.249 nan 8.370 nan 0.000 0.509 93 L N -0.600 120.644 121.223 0.036 0.000 2.277 93 L HA 0.613 4.952 4.340 -0.001 0.000 0.254 93 L C -0.449 176.452 176.870 0.051 0.000 1.044 93 L CA -1.036 53.827 54.840 0.037 0.000 0.842 93 L CB 2.752 44.829 42.059 0.031 0.000 1.422 93 L HN -0.331 nan 8.230 nan 0.000 0.422 94 R N 0.647 121.174 120.500 0.044 0.000 3.262 94 R HA 0.239 4.579 4.340 -0.001 0.000 0.270 94 R C -0.938 175.377 176.300 0.024 0.000 1.147 94 R CA -0.549 55.577 56.100 0.042 0.000 1.189 94 R CB 0.747 31.077 30.300 0.050 0.000 1.271 94 R HN 0.681 nan 8.270 nan 0.000 0.447 95 R N 2.494 123.009 120.500 0.026 0.000 3.770 95 R HA -0.237 4.102 4.340 -0.001 0.000 0.305 95 R C 0.845 177.151 176.300 0.010 0.000 1.184 95 R CA 1.267 57.376 56.100 0.016 0.000 0.823 95 R CB -1.617 28.682 30.300 -0.000 0.000 1.285 95 R HN 1.203 nan 8.270 nan 0.000 0.499 96 G N -0.961 107.849 108.800 0.017 0.000 2.304 96 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.252 96 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.252 96 G C 0.021 174.930 174.900 0.015 0.000 1.014 96 G CA 0.912 46.021 45.100 0.015 0.000 0.619 96 G HN 0.253 nan 8.290 nan 0.000 0.525 97 K N 1.543 121.951 120.400 0.013 0.000 2.110 97 K HA 0.637 4.956 4.320 -0.001 0.000 0.263 97 K C -2.322 174.317 176.600 0.064 0.000 0.975 97 K CA -2.385 53.920 56.287 0.030 0.000 0.895 97 K CB 0.692 33.191 32.500 -0.002 0.000 1.060 97 K HN 0.050 nan 8.250 nan 0.000 0.448 98 P HA -0.086 nan 4.420 nan 0.000 0.266 98 P C -0.480 176.890 177.300 0.116 0.000 1.186 98 P CA 0.145 63.278 63.100 0.054 0.000 0.767 98 P CB 0.192 31.899 31.700 0.012 0.000 0.820 99 T N -0.853 113.703 114.554 0.003 0.000 2.828 99 T HA 0.066 4.415 4.350 -0.001 0.000 0.290 99 T C 1.320 176.025 174.700 0.007 0.000 1.019 99 T CA -0.599 61.520 62.100 0.031 0.000 1.031 99 T CB 0.397 69.231 68.868 -0.056 0.000 1.001 99 T HN 0.339 nan 8.240 nan 0.000 0.531 100 N N 1.282 120.095 118.700 0.189 0.000 2.061 100 N HA -0.230 4.510 4.740 -0.001 0.000 0.193 100 N C 1.817 177.403 175.510 0.128 0.000 1.030 100 N CA 2.012 55.200 53.050 0.229 0.000 0.856 100 N CB -0.477 38.202 38.487 0.319 0.000 1.023 100 N HN 0.907 nan 8.380 nan 0.000 0.424 101 H N -1.065 118.079 119.070 0.124 0.000 2.546 101 H HA 0.022 4.578 4.556 -0.001 0.000 0.277 101 H C 1.510 176.852 175.328 0.024 0.000 1.004 101 H CA 0.491 56.592 56.048 0.089 0.000 1.231 101 H CB -0.116 29.689 29.762 0.072 0.000 1.382 101 H HN 0.212 nan 8.280 nan 0.000 0.580 102 M N 0.905 120.231 119.600 -0.456 0.000 2.334 102 M HA 0.160 4.640 4.480 -0.001 0.000 0.266 102 M C 2.508 178.639 176.300 -0.280 0.000 1.082 102 M CA 1.026 56.143 55.300 -0.306 0.000 1.141 102 M CB -0.652 31.764 32.600 -0.307 0.000 1.380 102 M HN 0.427 nan 8.290 nan 0.000 0.440 103 A N -0.952 121.625 122.820 -0.406 0.000 1.930 103 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 103 A C 1.473 178.522 177.584 -0.891 0.000 1.176 103 A CA 1.055 52.640 52.037 -0.752 0.000 0.632 103 A CB -0.408 17.824 19.000 -1.279 0.000 0.819 103 A HN 0.416 nan 8.150 nan 0.000 0.445 104 F N -1.114 118.712 119.950 -0.205 0.000 2.706 104 F HA 0.471 4.997 4.527 -0.001 0.000 0.313 104 F C 1.160 176.925 175.800 -0.057 0.000 1.096 104 F CA 0.336 58.259 58.000 -0.129 0.000 1.219 104 F CB 0.449 39.370 39.000 -0.132 0.000 1.051 104 F HN 0.411 nan 8.300 nan 0.000 0.568 105 G N 0.914 109.774 108.800 0.100 0.000 2.663 105 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.686 105 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.686 105 G C 0.182 175.177 174.900 0.158 0.000 1.246 105 G CA -0.530 44.633 45.100 0.105 0.000 0.795 105 G HN 0.233 nan 8.290 nan 0.000 0.627 106 E N -0.125 120.154 120.200 0.132 0.000 2.106 106 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 106 E C 2.718 179.361 176.600 0.072 0.000 0.984 106 E CA 1.348 57.813 56.400 0.108 0.000 0.806 106 E CB -0.059 29.664 29.700 0.039 0.000 0.750 106 E HN 0.464 nan 8.360 nan 0.000 0.458 107 S N 0.064 115.797 115.700 0.055 0.000 2.356 107 S HA -0.140 4.330 4.470 -0.001 0.000 0.223 107 S C 2.093 176.718 174.600 0.042 0.000 1.032 107 S CA 1.002 59.223 58.200 0.036 0.000 1.005 107 S CB -0.115 63.101 63.200 0.027 0.000 0.867 107 S HN 0.074 nan 8.310 nan 0.000 0.449 108 V N 1.995 121.943 119.914 0.056 0.000 2.358 108 V HA -0.107 4.013 4.120 -0.001 0.000 0.246 108 V C 2.789 178.898 176.094 0.025 0.000 1.047 108 V CA 1.689 64.006 62.300 0.027 0.000 1.035 108 V CB -1.252 30.599 31.823 0.046 0.000 0.658 108 V HN 0.600 nan 8.190 nan 0.000 0.452 109 A N -0.235 122.642 122.820 0.096 0.000 1.902 109 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 109 A C 2.383 180.065 177.584 0.163 0.000 1.181 109 A CA 2.094 54.211 52.037 0.133 0.000 0.623 109 A CB -0.622 18.520 19.000 0.237 0.000 0.818 109 A HN 0.339 nan 8.150 nan 0.000 0.443 110 V N 0.147 120.141 119.914 0.133 0.000 2.261 110 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 110 V C 2.574 178.791 176.094 0.206 0.000 1.047 110 V CA 1.985 64.384 62.300 0.165 0.000 1.015 110 V CB -0.860 30.962 31.823 -0.002 0.000 0.642 110 V HN 0.571 nan 8.190 nan 0.000 0.446 111 L N 0.115 121.385 121.223 0.079 0.000 2.042 111 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 111 L C 2.717 179.584 176.870 -0.004 0.000 1.076 111 L CA 1.651 56.512 54.840 0.035 0.000 0.749 111 L CB -0.804 41.252 42.059 -0.004 0.000 0.893 111 L HN 0.388 nan 8.230 nan 0.000 0.432 112 A N 0.184 122.980 122.820 -0.041 0.000 1.930 112 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 112 A C 2.401 179.930 177.584 -0.092 0.000 1.175 112 A CA 1.613 53.579 52.037 -0.119 0.000 0.627 112 A CB -1.128 17.762 19.000 -0.183 0.000 0.815 112 A HN 0.443 nan 8.150 nan 0.000 0.443 113 G N -0.064 108.704 108.800 -0.053 0.000 2.418 113 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 113 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 113 G C 1.111 175.932 174.900 -0.132 0.000 1.158 113 G CA 1.168 46.125 45.100 -0.238 0.000 0.771 113 G HN 0.450 nan 8.290 nan 0.000 0.545 114 D N 1.130 121.561 120.400 0.051 0.000 2.149 114 D HA -0.065 4.575 4.640 -0.001 0.000 0.198 114 D C 2.781 179.110 176.300 0.050 0.000 0.990 114 D CA 1.235 55.288 54.000 0.088 0.000 0.839 114 D CB -0.436 40.427 40.800 0.104 0.000 0.948 114 D HN 0.320 nan 8.370 nan 0.000 0.460 115 A N 0.561 123.383 122.820 0.003 0.000 1.930 115 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 115 A C 2.380 179.994 177.584 0.050 0.000 1.175 115 A CA 0.787 52.821 52.037 -0.005 0.000 0.627 115 A CB -0.718 18.211 19.000 -0.118 0.000 0.815 115 A HN 0.200 nan 8.150 nan 0.000 0.443 116 L N -1.048 120.183 121.223 0.013 0.000 2.083 116 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 116 L C 2.521 179.459 176.870 0.112 0.000 1.083 116 L CA 0.983 55.861 54.840 0.063 0.000 0.752 116 L CB -0.434 41.619 42.059 -0.010 0.000 0.899 116 L HN 0.475 nan 8.230 nan 0.000 0.433 117 L N -0.264 121.016 121.223 0.095 0.000 2.027 117 L HA -0.190 4.150 4.340 -0.001 0.000 0.206 117 L C 2.768 179.813 176.870 0.291 0.000 1.074 117 L CA 2.293 57.229 54.840 0.159 0.000 0.745 117 L CB -0.628 41.520 42.059 0.148 0.000 0.898 117 L HN 0.355 nan 8.230 nan 0.000 0.433 118 S N -1.623 114.227 115.700 0.249 0.000 2.406 118 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 118 S C 2.140 176.927 174.600 0.311 0.000 1.020 118 S CA 1.021 59.393 58.200 0.287 0.000 0.965 118 S CB -1.318 61.987 63.200 0.176 0.000 0.798 118 S HN 0.472 nan 8.310 nan 0.000 0.488 119 F N 2.622 122.636 119.950 0.106 0.000 2.234 119 F HA 0.080 4.606 4.527 -0.001 0.000 0.299 119 F C 2.555 178.405 175.800 0.083 0.000 1.087 119 F CA 0.703 58.751 58.000 0.080 0.000 1.340 119 F CB -0.476 38.535 39.000 0.020 0.000 1.031 119 F HN 0.313 nan 8.300 nan 0.000 0.500 120 A N 0.326 123.155 122.820 0.015 0.000 1.917 120 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 120 A C 1.957 179.368 177.584 -0.288 0.000 1.182 120 A CA 1.942 53.872 52.037 -0.178 0.000 0.633 120 A CB -1.417 17.441 19.000 -0.235 0.000 0.819 120 A HN 0.438 nan 8.150 nan 0.000 0.448 121 F N -0.363 119.554 119.950 -0.055 0.000 2.113 121 F HA -0.084 4.443 4.527 -0.001 0.000 0.297 121 F C 2.381 178.125 175.800 -0.093 0.000 1.103 121 F CA 1.632 59.599 58.000 -0.054 0.000 1.248 121 F CB -0.451 38.539 39.000 -0.017 0.000 0.999 121 F HN 0.384 nan 8.300 nan 0.000 0.475 122 E N -0.583 119.654 120.200 0.062 0.000 2.058 122 E HA -0.336 4.013 4.350 -0.001 0.000 0.194 122 E C 2.185 178.683 176.600 -0.170 0.000 0.997 122 E CA 1.730 58.107 56.400 -0.038 0.000 0.801 122 E CB -0.251 29.441 29.700 -0.014 0.000 0.746 122 E HN 0.467 nan 8.360 nan 0.000 0.450 123 H N -0.176 118.566 119.070 -0.547 0.000 2.353 123 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 123 H C 1.990 177.159 175.328 -0.266 0.000 1.090 123 H CA 1.766 57.489 56.048 -0.541 0.000 1.327 123 H CB -0.273 29.010 29.762 -0.799 0.000 1.383 123 H HN 0.036 nan 8.280 nan 0.000 0.508 124 V N 0.527 120.280 119.914 -0.269 0.000 2.295 124 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 124 V C 2.699 178.689 176.094 -0.172 0.000 1.049 124 V CA 1.786 63.942 62.300 -0.241 0.000 1.024 124 V CB -1.204 30.512 31.823 -0.178 0.000 0.648 124 V HN 0.679 nan 8.190 nan 0.000 0.447 125 A N -0.489 122.271 122.820 -0.099 0.000 1.902 125 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 125 A C 2.268 179.813 177.584 -0.066 0.000 1.181 125 A CA 2.192 54.200 52.037 -0.048 0.000 0.623 125 A CB -0.557 18.449 19.000 0.010 0.000 0.818 125 A HN 0.589 nan 8.150 nan 0.000 0.443 126 A N -1.342 121.426 122.820 -0.088 0.000 2.044 126 A HA 0.545 4.865 4.320 -0.001 0.000 0.213 126 A C 2.142 179.666 177.584 -0.100 0.000 1.169 126 A CA 1.204 53.202 52.037 -0.065 0.000 0.724 126 A CB -0.372 18.614 19.000 -0.023 0.000 0.840 126 A HN 0.942 nan 8.150 nan 0.000 0.463 127 A N -0.811 121.884 122.820 -0.208 0.000 2.220 127 A HA 0.300 4.619 4.320 -0.001 0.000 0.211 127 A C 0.945 178.405 177.584 -0.206 0.000 1.176 127 A CA 0.488 52.387 52.037 -0.230 0.000 0.834 127 A CB -0.457 18.283 19.000 -0.432 0.000 0.868 127 A HN 0.233 nan 8.150 nan 0.000 0.488 128 T N 2.364 116.801 114.554 -0.194 0.000 2.817 128 T HA 0.294 4.643 4.350 -0.001 0.000 0.295 128 T C -0.123 174.527 174.700 -0.084 0.000 0.958 128 T CA 0.334 62.351 62.100 -0.138 0.000 1.157 128 T CB 0.378 69.172 68.868 -0.122 0.000 0.898 128 T HN 0.093 nan 8.240 nan 0.000 0.536 129 K N 1.463 121.822 120.400 -0.068 0.000 2.328 129 K HA 0.645 4.964 4.320 -0.001 0.000 0.246 129 K C 0.945 177.522 176.600 -0.038 0.000 0.955 129 K CA -0.677 55.583 56.287 -0.045 0.000 0.817 129 K CB 1.815 34.293 32.500 -0.036 0.000 1.208 129 K HN 0.740 nan 8.250 nan 0.000 0.432 130 G N -0.030 108.754 108.800 -0.028 0.000 2.131 130 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.223 130 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.223 130 G C -0.206 174.681 174.900 -0.021 0.000 0.990 130 G CA 0.146 45.233 45.100 -0.022 0.000 0.671 130 G HN 0.818 nan 8.290 nan 0.000 0.521 131 A N -0.012 122.794 122.820 -0.023 0.000 2.520 131 A HA 0.893 5.212 4.320 -0.001 0.000 0.298 131 A C -2.558 175.016 177.584 -0.018 0.000 1.051 131 A CA -0.993 51.032 52.037 -0.020 0.000 0.690 131 A CB 2.116 21.100 19.000 -0.026 0.000 1.281 131 A HN 0.277 nan 8.150 nan 0.000 0.402 132 P HA 0.300 nan 4.420 nan 0.000 0.274 132 P C -2.211 175.083 177.300 -0.010 0.000 1.231 132 P CA -1.156 61.938 63.100 -0.010 0.000 0.790 132 P CB 0.555 32.251 31.700 -0.006 0.000 0.951 133 P HA -0.241 nan 4.420 nan 0.000 0.216 133 P C 1.318 178.617 177.300 -0.002 0.000 1.157 133 P CA 1.911 65.008 63.100 -0.006 0.000 0.880 133 P CB -0.073 31.625 31.700 -0.004 0.000 0.791 134 E N -0.559 119.641 120.200 -0.000 0.000 2.204 134 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 134 E C 2.035 178.637 176.600 0.003 0.000 0.989 134 E CA 1.038 57.439 56.400 0.003 0.000 0.824 134 E CB -0.944 28.758 29.700 0.003 0.000 0.756 134 E HN 0.120 nan 8.360 nan 0.000 0.477 135 R N 0.440 120.939 120.500 -0.001 0.000 2.073 135 R HA 0.133 4.472 4.340 -0.001 0.000 0.229 135 R C 2.148 178.446 176.300 -0.004 0.000 1.120 135 R CA 1.203 57.302 56.100 -0.002 0.000 0.967 135 R CB -0.198 30.099 30.300 -0.006 0.000 0.862 135 R HN 0.251 nan 8.270 nan 0.000 0.436 136 I N -0.014 120.552 120.570 -0.008 0.000 2.315 136 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 136 I C 1.895 178.015 176.117 0.004 0.000 1.117 136 I CA 0.827 62.120 61.300 -0.012 0.000 1.404 136 I CB -0.054 37.934 38.000 -0.020 0.000 1.071 136 I HN 0.028 nan 8.210 nan 0.000 0.419 137 V N 0.741 120.661 119.914 0.011 0.000 2.427 137 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 137 V C 2.597 178.708 176.094 0.030 0.000 1.051 137 V CA 1.660 63.974 62.300 0.024 0.000 1.048 137 V CB -0.834 31.000 31.823 0.018 0.000 0.666 137 V HN 0.408 nan 8.190 nan 0.000 0.456 138 R N -0.016 120.496 120.500 0.020 0.000 2.073 138 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 138 R C 2.290 178.606 176.300 0.027 0.000 1.134 138 R CA 1.681 57.795 56.100 0.023 0.000 0.952 138 R CB -0.368 29.941 30.300 0.015 0.000 0.850 138 R HN 0.376 nan 8.270 nan 0.000 0.433 139 V N 1.298 121.222 119.914 0.017 0.000 2.407 139 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 139 V C 2.317 178.426 176.094 0.026 0.000 1.055 139 V CA 1.611 63.916 62.300 0.008 0.000 1.049 139 V CB -0.271 31.544 31.823 -0.013 0.000 0.662 139 V HN 0.349 nan 8.190 nan 0.000 0.455 140 L N -0.097 121.159 121.223 0.055 0.000 2.083 140 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 140 L C 2.582 179.565 176.870 0.189 0.000 1.083 140 L CA 1.668 56.592 54.840 0.141 0.000 0.752 140 L CB -1.041 41.125 42.059 0.178 0.000 0.899 140 L HN 0.459 nan 8.230 nan 0.000 0.433 141 G N -0.644 108.223 108.800 0.111 0.000 2.421 141 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 141 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 141 G C 1.444 176.399 174.900 0.092 0.000 1.171 141 G CA 0.400 45.557 45.100 0.094 0.000 0.775 141 G HN 0.276 nan 8.290 nan 0.000 0.543 142 E N 0.082 120.320 120.200 0.064 0.000 2.110 142 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 142 E C 2.489 179.120 176.600 0.052 0.000 0.988 142 E CA 0.715 57.143 56.400 0.047 0.000 0.804 142 E CB -0.348 29.367 29.700 0.025 0.000 0.745 142 E HN 0.387 nan 8.360 nan 0.000 0.458 143 L N 0.978 122.233 121.223 0.053 0.000 2.046 143 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 143 L C 2.224 179.181 176.870 0.145 0.000 1.077 143 L CA 2.075 56.928 54.840 0.022 0.000 0.747 143 L CB -0.718 41.269 42.059 -0.119 0.000 0.896 143 L HN 0.022 nan 8.230 nan 0.000 0.432 144 A N -1.214 121.782 122.820 0.294 0.000 1.902 144 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 144 A C 2.254 179.934 177.584 0.160 0.000 1.181 144 A CA 1.870 54.098 52.037 0.319 0.000 0.623 144 A CB -1.092 18.036 19.000 0.212 0.000 0.818 144 A HN 0.293 nan 8.150 nan 0.000 0.443 145 V N 1.014 120.996 119.914 0.113 0.000 2.490 145 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 145 V C 2.849 178.982 176.094 0.066 0.000 1.061 145 V CA 2.232 64.581 62.300 0.081 0.000 1.064 145 V CB -0.631 31.230 31.823 0.063 0.000 0.670 145 V HN 0.819 nan 8.190 nan 0.000 0.461 146 S N 0.343 116.075 115.700 0.054 0.000 2.496 146 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 146 S C 1.628 176.243 174.600 0.025 0.000 0.996 146 S CA 0.958 59.167 58.200 0.016 0.000 0.927 146 S CB -0.299 62.895 63.200 -0.010 0.000 0.774 146 S HN 0.769 nan 8.310 nan 0.000 0.524 147 I N -2.206 118.405 120.570 0.069 0.000 4.154 147 I HA 0.534 4.703 4.170 -0.001 0.000 0.334 147 I C 0.989 177.168 176.117 0.104 0.000 1.371 147 I CA -0.547 60.801 61.300 0.080 0.000 1.110 147 I CB -0.102 37.955 38.000 0.095 0.000 1.085 147 I HN 0.203 nan 8.210 nan 0.000 0.398 148 G N 1.027 109.892 108.800 0.108 0.000 2.630 148 G HA2 0.188 4.148 3.960 -0.001 0.000 0.223 148 G HA3 0.188 4.148 3.960 -0.001 0.000 0.223 148 G C 0.537 175.505 174.900 0.115 0.000 1.434 148 G CA 0.097 45.260 45.100 0.106 0.000 1.057 148 G HN 0.145 nan 8.290 nan 0.000 0.570 149 S N -0.215 115.548 115.700 0.105 0.000 2.500 149 S HA -0.044 4.426 4.470 -0.001 0.000 0.239 149 S C 1.247 175.940 174.600 0.154 0.000 0.989 149 S CA 1.117 59.385 58.200 0.114 0.000 0.951 149 S CB -0.113 63.138 63.200 0.086 0.000 0.759 149 S HN 0.600 nan 8.310 nan 0.000 0.523 150 E N -0.051 120.250 120.200 0.169 0.000 2.651 150 E HA 0.329 4.678 4.350 -0.001 0.000 0.208 150 E C 0.795 177.539 176.600 0.240 0.000 0.997 150 E CA -0.230 56.306 56.400 0.227 0.000 1.020 150 E CB 1.023 30.818 29.700 0.158 0.000 1.052 150 E HN 0.415 nan 8.360 nan 0.000 0.465 151 G N 0.422 109.363 108.800 0.235 0.000 3.111 151 G HA2 0.111 4.070 3.960 -0.001 0.000 0.158 151 G HA3 0.111 4.070 3.960 -0.001 0.000 0.158 151 G C 0.452 175.432 174.900 0.133 0.000 1.161 151 G CA -0.590 44.573 45.100 0.105 0.000 1.025 151 G HN 0.106 nan 8.290 nan 0.000 0.619 152 L N 0.525 121.785 121.223 0.061 0.000 1.991 152 L HA -0.170 4.169 4.340 -0.001 0.000 0.221 152 L C 2.935 179.868 176.870 0.106 0.000 1.079 152 L CA 2.215 57.097 54.840 0.070 0.000 0.778 152 L CB -0.398 41.695 42.059 0.057 0.000 0.893 152 L HN 0.242 nan 8.230 nan 0.000 0.437 153 V N -0.076 119.904 119.914 0.110 0.000 2.392 153 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 153 V C 2.748 178.912 176.094 0.117 0.000 1.059 153 V CA 1.690 64.055 62.300 0.108 0.000 1.051 153 V CB -1.189 30.695 31.823 0.101 0.000 0.658 153 V HN 0.639 nan 8.190 nan 0.000 0.455 154 A N 0.667 123.571 122.820 0.141 0.000 1.908 154 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 154 A C 2.433 180.110 177.584 0.154 0.000 1.181 154 A CA 2.069 54.192 52.037 0.143 0.000 0.627 154 A CB -1.232 17.856 19.000 0.146 0.000 0.818 154 A HN 0.535 nan 8.150 nan 0.000 0.445 155 G N -1.576 107.315 108.800 0.151 0.000 2.408 155 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 155 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 155 G C 1.592 176.575 174.900 0.138 0.000 1.150 155 G CA 0.905 46.100 45.100 0.158 0.000 0.776 155 G HN 0.438 nan 8.290 nan 0.000 0.542 156 Q N 0.173 120.045 119.800 0.119 0.000 2.079 156 Q HA -0.022 4.317 4.340 -0.001 0.000 0.200 156 Q C 3.001 179.055 176.000 0.090 0.000 0.974 156 Q CA 0.911 56.775 55.803 0.101 0.000 0.840 156 Q CB -0.592 28.203 28.738 0.094 0.000 0.898 156 Q HN 0.406 nan 8.270 nan 0.000 0.430 157 V N 0.219 120.186 119.914 0.088 0.000 2.237 157 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 157 V C 2.516 178.652 176.094 0.069 0.000 1.046 157 V CA 1.500 63.841 62.300 0.068 0.000 1.007 157 V CB -0.831 31.028 31.823 0.060 0.000 0.638 157 V HN 0.080 nan 8.190 nan 0.000 0.445 158 V N 0.706 120.670 119.914 0.084 0.000 2.380 158 V HA -0.348 3.771 4.120 -0.001 0.000 0.251 158 V C 2.277 178.435 176.094 0.106 0.000 1.063 158 V CA 2.556 64.898 62.300 0.070 0.000 1.055 158 V CB -0.771 31.075 31.823 0.038 0.000 0.657 158 V HN 0.716 nan 8.190 nan 0.000 0.455 159 D N -0.549 119.918 120.400 0.111 0.000 2.097 159 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 159 D C 2.047 178.400 176.300 0.088 0.000 0.984 159 D CA 1.365 55.431 54.000 0.110 0.000 0.826 159 D CB -0.068 40.797 40.800 0.109 0.000 0.973 159 D HN 0.182 nan 8.370 nan 0.000 0.460 160 V N -0.484 119.473 119.914 0.072 0.000 2.809 160 V HA -0.109 4.010 4.120 -0.001 0.000 0.256 160 V C 1.555 177.674 176.094 0.042 0.000 1.080 160 V CA 1.032 63.363 62.300 0.052 0.000 1.102 160 V CB -0.147 31.702 31.823 0.043 0.000 0.705 160 V HN 0.496 nan 8.190 nan 0.000 0.475 161 C N -0.330 119.000 119.300 0.049 0.000 2.625 161 C HA 0.247 4.706 4.460 -0.001 0.000 0.285 161 C C 2.107 177.120 174.990 0.038 0.000 1.279 161 C CA 0.479 59.518 59.018 0.035 0.000 1.698 161 C CB -1.257 26.501 27.740 0.030 0.000 1.821 161 C HN 0.556 nan 8.230 nan 0.000 0.600 162 S N -0.077 115.655 115.700 0.054 0.000 2.733 162 S HA 0.065 4.534 4.470 -0.001 0.000 0.247 162 S C 0.712 175.315 174.600 0.005 0.000 1.043 162 S CA -0.150 58.068 58.200 0.030 0.000 1.066 162 S CB -0.007 63.271 63.200 0.130 0.000 1.045 162 S HN 0.649 nan 8.310 nan 0.000 0.586 163 E N 1.103 121.312 120.200 0.016 0.000 2.320 163 E HA 0.196 4.545 4.350 -0.001 0.000 0.189 163 E C 1.354 177.952 176.600 -0.003 0.000 1.100 163 E CA -0.112 56.295 56.400 0.010 0.000 1.009 163 E CB 0.237 29.950 29.700 0.022 0.000 1.145 163 E HN 0.480 nan 8.360 nan 0.000 0.454 164 G N 0.637 109.427 108.800 -0.016 0.000 2.759 164 G HA2 0.067 4.027 3.960 -0.001 0.000 0.197 164 G HA3 0.067 4.027 3.960 -0.001 0.000 0.197 164 G C 0.421 175.301 174.900 -0.033 0.000 1.067 164 G CA -0.239 44.849 45.100 -0.021 0.000 0.742 164 G HN 0.183 nan 8.290 nan 0.000 0.651 165 M N 2.233 121.802 119.600 -0.052 0.000 2.023 165 M HA 0.631 5.110 4.480 -0.001 0.000 0.325 165 M C 0.882 177.135 176.300 -0.078 0.000 0.963 165 M CA -0.666 54.594 55.300 -0.067 0.000 0.928 165 M CB 1.841 34.388 32.600 -0.088 0.000 1.429 165 M HN 0.054 nan 8.290 nan 0.000 0.404 166 A N 3.501 126.287 122.820 -0.056 0.000 2.259 166 A HA -0.081 4.238 4.320 -0.001 0.000 0.212 166 A C 0.968 178.512 177.584 -0.067 0.000 1.178 166 A CA 0.817 52.823 52.037 -0.052 0.000 0.734 166 A CB -0.531 18.450 19.000 -0.032 0.000 0.774 166 A HN 0.890 nan 8.150 nan 0.000 0.481 167 E N 0.844 120.994 120.200 -0.083 0.000 1.979 167 E HA 0.341 4.691 4.350 -0.001 0.000 0.285 167 E C -1.276 175.245 176.600 -0.131 0.000 1.188 167 E CA -0.234 56.114 56.400 -0.087 0.000 1.214 167 E CB -0.036 29.619 29.700 -0.074 0.000 1.210 167 E HN 0.150 nan 8.360 nan 0.000 0.477 168 V N 2.786 122.621 119.914 -0.132 0.000 2.398 168 V HA 0.454 4.574 4.120 -0.001 0.000 0.286 168 V C 0.927 176.979 176.094 -0.070 0.000 1.026 168 V CA -0.492 61.708 62.300 -0.167 0.000 0.868 168 V CB 1.578 33.304 31.823 -0.161 0.000 0.982 168 V HN 0.603 nan 8.190 nan 0.000 0.443 169 G N 2.209 110.990 108.800 -0.032 0.000 2.543 169 G HA2 0.386 4.346 3.960 -0.001 0.000 0.290 169 G HA3 0.386 4.346 3.960 -0.001 0.000 0.290 169 G C 0.654 175.568 174.900 0.023 0.000 1.310 169 G CA -0.514 44.585 45.100 -0.002 0.000 1.025 169 G HN 0.625 nan 8.290 nan 0.000 0.502 170 L N -0.648 120.586 121.223 0.018 0.000 2.083 170 L HA -0.017 4.323 4.340 -0.001 0.000 0.209 170 L C 2.193 179.114 176.870 0.086 0.000 1.083 170 L CA 2.342 57.201 54.840 0.032 0.000 0.752 170 L CB -0.590 41.489 42.059 0.034 0.000 0.899 170 L HN 0.688 nan 8.230 nan 0.000 0.433 171 D N -1.794 118.661 120.400 0.091 0.000 2.097 171 D HA -0.273 4.367 4.640 -0.001 0.000 0.195 171 D C 2.178 178.564 176.300 0.142 0.000 0.989 171 D CA 1.626 55.696 54.000 0.116 0.000 0.827 171 D CB -0.000 40.852 40.800 0.087 0.000 0.966 171 D HN 0.577 nan 8.370 nan 0.000 0.456 172 H N -0.802 118.289 119.070 0.036 0.000 2.290 172 H HA -0.102 4.453 4.556 -0.001 0.000 0.298 172 H C 2.017 177.377 175.328 0.053 0.000 1.087 172 H CA 1.835 57.896 56.048 0.022 0.000 1.291 172 H CB -0.453 29.284 29.762 -0.041 0.000 1.369 172 H HN 0.166 nan 8.280 nan 0.000 0.492 173 L N 0.977 122.257 121.223 0.095 0.000 2.042 173 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 173 L C 1.933 178.744 176.870 -0.097 0.000 1.076 173 L CA 1.958 56.738 54.840 -0.100 0.000 0.749 173 L CB -0.538 41.395 42.059 -0.211 0.000 0.893 173 L HN 0.422 nan 8.230 nan 0.000 0.432 174 E N -1.418 118.854 120.200 0.120 0.000 2.150 174 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 174 E C 2.014 178.776 176.600 0.269 0.000 0.985 174 E CA 1.229 57.795 56.400 0.277 0.000 0.814 174 E CB -0.309 29.584 29.700 0.323 0.000 0.752 174 E HN 0.558 nan 8.360 nan 0.000 0.466 175 F N 1.611 121.602 119.950 0.070 0.000 2.069 175 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 175 F C 2.017 177.931 175.800 0.191 0.000 1.113 175 F CA 1.547 59.614 58.000 0.112 0.000 1.214 175 F CB -0.143 38.777 39.000 -0.134 0.000 0.978 175 F HN -0.106 nan 8.300 nan 0.000 0.474 176 I N -0.396 120.308 120.570 0.222 0.000 2.127 176 I HA -0.376 3.794 4.170 -0.001 0.000 0.241 176 I C 2.501 178.712 176.117 0.157 0.000 1.075 176 I CA 1.501 62.882 61.300 0.134 0.000 1.334 176 I CB -0.815 37.197 38.000 0.020 0.000 1.040 176 I HN 0.209 nan 8.210 nan 0.000 0.405 177 H N -0.533 118.640 119.070 0.171 0.000 2.353 177 H HA -0.209 4.346 4.556 -0.001 0.000 0.300 177 H C 2.199 177.569 175.328 0.070 0.000 1.090 177 H CA 1.676 57.816 56.048 0.154 0.000 1.327 177 H CB -0.844 29.060 29.762 0.238 0.000 1.383 177 H HN 0.456 nan 8.280 nan 0.000 0.508 178 H N 0.453 119.607 119.070 0.140 0.000 2.353 178 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 178 H C 1.683 176.889 175.328 -0.204 0.000 1.090 178 H CA 1.675 57.697 56.048 -0.043 0.000 1.327 178 H CB 0.200 29.896 29.762 -0.110 0.000 1.383 178 H HN 0.409 nan 8.280 nan 0.000 0.508 179 H N 0.148 119.060 119.070 -0.263 0.000 2.343 179 H HA 0.023 4.579 4.556 -0.001 0.000 0.303 179 H C 2.481 177.717 175.328 -0.154 0.000 1.068 179 H CA 1.497 57.382 56.048 -0.271 0.000 1.359 179 H CB 0.111 29.665 29.762 -0.346 0.000 1.402 179 H HN 0.209 nan 8.280 nan 0.000 0.515 180 K N -0.514 119.921 120.400 0.058 0.000 2.288 180 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 180 K C 0.901 177.515 176.600 0.023 0.000 1.048 180 K CA 1.574 57.905 56.287 0.073 0.000 0.956 180 K CB 0.383 32.968 32.500 0.142 0.000 0.746 180 K HN 0.213 nan 8.250 nan 0.000 0.461 181 T N -1.295 113.241 114.554 -0.031 0.000 3.174 181 T HA 0.207 4.556 4.350 -0.001 0.000 0.252 181 T C 1.506 176.097 174.700 -0.182 0.000 0.984 181 T CA 0.290 62.343 62.100 -0.080 0.000 1.113 181 T CB 0.169 69.019 68.868 -0.030 0.000 1.088 181 T HN 0.193 nan 8.240 nan 0.000 0.442 182 A N 1.554 124.210 122.820 -0.273 0.000 1.968 182 A HA 0.379 4.698 4.320 -0.001 0.000 0.217 182 A C 2.459 179.816 177.584 -0.378 0.000 1.169 182 A CA 1.708 53.544 52.037 -0.336 0.000 0.638 182 A CB -0.898 17.880 19.000 -0.370 0.000 0.812 182 A HN 0.479 nan 8.150 nan 0.000 0.446 183 A N -0.209 122.315 122.820 -0.493 0.000 1.865 183 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 183 A C 2.095 179.574 177.584 -0.175 0.000 1.191 183 A CA 1.824 53.655 52.037 -0.344 0.000 0.623 183 A CB -0.642 18.160 19.000 -0.329 0.000 0.826 183 A HN 0.678 nan 8.150 nan 0.000 0.444 184 L N -0.234 120.903 121.223 -0.143 0.000 2.141 184 L HA -0.010 4.330 4.340 -0.001 0.000 0.209 184 L C 2.153 178.957 176.870 -0.109 0.000 1.094 184 L CA 1.349 56.132 54.840 -0.095 0.000 0.763 184 L CB -0.419 41.603 42.059 -0.061 0.000 0.908 184 L HN 0.408 nan 8.230 nan 0.000 0.437 185 L N -0.952 120.189 121.223 -0.137 0.000 2.093 185 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 185 L C 2.543 179.367 176.870 -0.077 0.000 1.085 185 L CA 1.498 56.266 54.840 -0.120 0.000 0.755 185 L CB -0.661 41.310 42.059 -0.146 0.000 0.904 185 L HN 0.469 nan 8.230 nan 0.000 0.435 186 Q N 0.680 120.428 119.800 -0.087 0.000 2.079 186 Q HA -0.145 4.195 4.340 -0.001 0.000 0.200 186 Q C 2.183 178.166 176.000 -0.029 0.000 0.974 186 Q CA 1.765 57.542 55.803 -0.043 0.000 0.840 186 Q CB -0.284 28.426 28.738 -0.048 0.000 0.898 186 Q HN 0.412 nan 8.270 nan 0.000 0.430 187 G N 0.164 108.936 108.800 -0.047 0.000 2.440 187 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 187 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 187 G C 1.493 176.370 174.900 -0.039 0.000 1.154 187 G CA 0.999 46.077 45.100 -0.037 0.000 0.767 187 G HN 0.419 nan 8.290 nan 0.000 0.552 188 S N -0.339 115.333 115.700 -0.047 0.000 2.368 188 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 188 S C 2.310 176.895 174.600 -0.025 0.000 1.029 188 S CA 0.978 59.151 58.200 -0.045 0.000 0.988 188 S CB -0.287 62.881 63.200 -0.054 0.000 0.838 188 S HN 0.145 nan 8.310 nan 0.000 0.462 189 V N 1.426 121.337 119.914 -0.005 0.000 2.667 189 V HA -0.055 4.065 4.120 -0.001 0.000 0.252 189 V C 2.070 178.165 176.094 0.002 0.000 1.065 189 V CA 1.081 63.386 62.300 0.009 0.000 1.083 189 V CB -0.166 31.697 31.823 0.066 0.000 0.692 189 V HN 0.328 nan 8.190 nan 0.000 0.468 190 V N -0.228 119.688 119.914 0.004 0.000 2.407 190 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 190 V C 2.262 178.353 176.094 -0.005 0.000 1.041 190 V CA 1.692 63.997 62.300 0.007 0.000 1.040 190 V CB -0.368 31.463 31.823 0.012 0.000 0.671 190 V HN 0.435 nan 8.190 nan 0.000 0.455 191 L N 0.527 121.739 121.223 -0.017 0.000 2.012 191 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 191 L C 2.659 179.513 176.870 -0.027 0.000 1.073 191 L CA 2.044 56.867 54.840 -0.028 0.000 0.748 191 L CB -1.382 40.648 42.059 -0.047 0.000 0.891 191 L HN 0.478 nan 8.230 nan 0.000 0.431 192 G N -0.487 108.297 108.800 -0.028 0.000 2.402 192 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 192 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 192 G C 1.800 176.686 174.900 -0.023 0.000 1.162 192 G CA 0.810 45.892 45.100 -0.029 0.000 0.777 192 G HN 0.464 nan 8.290 nan 0.000 0.539 193 A N 0.811 123.620 122.820 -0.017 0.000 1.877 193 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 193 A C 2.410 179.997 177.584 0.006 0.000 1.186 193 A CA 1.362 53.397 52.037 -0.003 0.000 0.620 193 A CB -0.390 18.619 19.000 0.014 0.000 0.822 193 A HN 0.371 nan 8.150 nan 0.000 0.443 194 I N -0.304 120.268 120.570 0.004 0.000 2.113 194 I HA -0.274 3.896 4.170 -0.001 0.000 0.238 194 I C 2.373 178.488 176.117 -0.004 0.000 1.070 194 I CA 1.348 62.650 61.300 0.003 0.000 1.332 194 I CB -0.444 37.557 38.000 0.003 0.000 1.044 194 I HN 0.278 nan 8.210 nan 0.000 0.402 195 L N 0.517 121.733 121.223 -0.013 0.000 2.129 195 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 195 L C 2.432 179.293 176.870 -0.015 0.000 1.087 195 L CA 1.433 56.261 54.840 -0.019 0.000 0.757 195 L CB -1.023 41.018 42.059 -0.030 0.000 0.896 195 L HN 0.375 nan 8.230 nan 0.000 0.434 196 G N -1.326 107.467 108.800 -0.012 0.000 2.744 196 G HA2 0.195 4.155 3.960 -0.001 0.000 0.211 196 G HA3 0.195 4.155 3.960 -0.001 0.000 0.211 196 G C 1.205 176.104 174.900 -0.002 0.000 1.143 196 G CA 0.517 45.612 45.100 -0.008 0.000 0.788 196 G HN 0.541 nan 8.290 nan 0.000 0.534 197 G N -1.283 107.518 108.800 0.001 0.000 2.131 197 G HA2 0.043 4.002 3.960 -0.001 0.000 0.223 197 G HA3 0.043 4.002 3.960 -0.001 0.000 0.223 197 G C 0.644 175.550 174.900 0.010 0.000 0.990 197 G CA 0.113 45.215 45.100 0.003 0.000 0.671 197 G HN 1.030 nan 8.290 nan 0.000 0.521 198 G N 0.112 108.924 108.800 0.021 0.000 2.442 198 G HA2 0.506 4.465 3.960 -0.001 0.000 0.249 198 G HA3 0.506 4.465 3.960 -0.001 0.000 0.249 198 G C 0.413 175.329 174.900 0.027 0.000 1.263 198 G CA 0.061 45.184 45.100 0.038 0.000 0.846 198 G HN 0.509 nan 8.290 nan 0.000 0.555 199 K N 0.619 121.029 120.400 0.017 0.000 2.286 199 K HA 0.077 4.396 4.320 -0.001 0.000 0.256 199 K C 1.314 177.923 176.600 0.015 0.000 0.999 199 K CA -0.129 56.161 56.287 0.005 0.000 0.908 199 K CB 0.687 33.178 32.500 -0.016 0.000 0.981 199 K HN 0.537 nan 8.250 nan 0.000 0.500 200 E N 1.434 121.640 120.200 0.010 0.000 2.110 200 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 200 E C 1.632 178.245 176.600 0.022 0.000 0.988 200 E CA 1.408 57.819 56.400 0.017 0.000 0.804 200 E CB 0.030 29.736 29.700 0.011 0.000 0.745 200 E HN 0.588 nan 8.360 nan 0.000 0.458 201 E N 0.760 120.964 120.200 0.006 0.000 2.072 201 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 201 E C 1.668 178.279 176.600 0.019 0.000 0.985 201 E CA 1.352 57.752 56.400 0.000 0.000 0.801 201 E CB -0.056 29.625 29.700 -0.033 0.000 0.750 201 E HN 0.435 nan 8.360 nan 0.000 0.452 202 E N 0.193 120.406 120.200 0.022 0.000 2.047 202 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 202 E C 2.331 179.045 176.600 0.189 0.000 0.987 202 E CA 1.380 57.855 56.400 0.125 0.000 0.799 202 E CB -0.004 29.791 29.700 0.157 0.000 0.752 202 E HN 0.092 nan 8.360 nan 0.000 0.449 203 V N 1.549 121.528 119.914 0.110 0.000 2.324 203 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 203 V C 2.315 178.463 176.094 0.089 0.000 1.060 203 V CA 1.998 64.350 62.300 0.087 0.000 1.042 203 V CB -0.774 31.081 31.823 0.053 0.000 0.650 203 V HN 0.350 nan 8.190 nan 0.000 0.450 204 A N -0.572 122.295 122.820 0.079 0.000 1.898 204 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 204 A C 2.282 179.926 177.584 0.100 0.000 1.181 204 A CA 1.820 53.901 52.037 0.073 0.000 0.620 204 A CB -0.420 18.611 19.000 0.053 0.000 0.819 204 A HN 0.536 nan 8.150 nan 0.000 0.442 205 K N -0.479 120.000 120.400 0.132 0.000 2.147 205 K HA 0.019 4.338 4.320 -0.001 0.000 0.205 205 K C 1.699 178.418 176.600 0.199 0.000 1.049 205 K CA 1.053 57.446 56.287 0.177 0.000 0.936 205 K CB -0.266 32.377 32.500 0.238 0.000 0.722 205 K HN 0.462 nan 8.250 nan 0.000 0.446 206 L N 0.030 121.357 121.223 0.174 0.000 2.179 206 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 206 L C 2.584 179.554 176.870 0.167 0.000 1.096 206 L CA 0.733 55.656 54.840 0.138 0.000 0.779 206 L CB -0.210 41.878 42.059 0.047 0.000 0.922 206 L HN 0.135 nan 8.230 nan 0.000 0.443 207 R N 0.503 121.072 120.500 0.116 0.000 2.081 207 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 207 R C 2.288 178.640 176.300 0.086 0.000 1.131 207 R CA 1.435 57.587 56.100 0.086 0.000 0.960 207 R CB 0.051 30.390 30.300 0.065 0.000 0.856 207 R HN 0.246 nan 8.270 nan 0.000 0.436 208 K N -0.391 120.069 120.400 0.100 0.000 2.026 208 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 208 K C 1.935 178.578 176.600 0.071 0.000 1.048 208 K CA 1.622 57.956 56.287 0.079 0.000 0.929 208 K CB -0.372 32.179 32.500 0.085 0.000 0.713 208 K HN 0.118 nan 8.250 nan 0.000 0.439 209 F N 1.917 121.864 119.950 -0.005 0.000 2.043 209 F HA -0.320 4.207 4.527 -0.001 0.000 0.297 209 F C 2.197 177.970 175.800 -0.044 0.000 1.118 209 F CA 1.881 59.861 58.000 -0.032 0.000 1.202 209 F CB -0.599 38.374 39.000 -0.046 0.000 0.965 209 F HN 0.005 nan 8.300 nan 0.000 0.482 210 A N 0.399 123.180 122.820 -0.065 0.000 1.933 210 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 210 A C 2.017 179.484 177.584 -0.194 0.000 1.175 210 A CA 1.897 53.820 52.037 -0.189 0.000 0.628 210 A CB -0.978 18.011 19.000 -0.019 0.000 0.814 210 A HN 0.570 nan 8.150 nan 0.000 0.444 211 N N -0.217 118.427 118.700 -0.092 0.000 2.244 211 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 211 N C 1.639 177.093 175.510 -0.093 0.000 1.016 211 N CA 1.500 54.528 53.050 -0.036 0.000 0.866 211 N CB -0.819 37.711 38.487 0.072 0.000 0.980 211 N HN 0.544 nan 8.380 nan 0.000 0.430 212 C N 1.071 120.273 119.300 -0.165 0.000 2.476 212 C HA 0.038 4.497 4.460 -0.001 0.000 0.278 212 C C 2.659 177.473 174.990 -0.294 0.000 1.274 212 C CA 0.031 58.919 59.018 -0.216 0.000 1.713 212 C CB -1.013 26.601 27.740 -0.211 0.000 2.039 212 C HN 0.539 nan 8.230 nan 0.000 0.484 213 I N 0.236 120.563 120.570 -0.405 0.000 2.676 213 I HA 0.103 4.272 4.170 -0.001 0.000 0.259 213 I C 2.264 178.247 176.117 -0.223 0.000 1.194 213 I CA 1.744 62.821 61.300 -0.371 0.000 1.473 213 I CB -1.017 36.673 38.000 -0.517 0.000 1.096 213 I HN 0.239 nan 8.210 nan 0.000 0.443 214 G N 1.920 110.597 108.800 -0.205 0.000 2.404 214 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.215 214 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.215 214 G C 1.551 176.408 174.900 -0.072 0.000 1.174 214 G CA 0.798 45.816 45.100 -0.136 0.000 0.780 214 G HN 0.352 nan 8.290 nan 0.000 0.537 215 L N -0.014 121.149 121.223 -0.100 0.000 2.109 215 L HA 0.181 4.521 4.340 -0.001 0.000 0.207 215 L C 2.534 179.264 176.870 -0.233 0.000 1.086 215 L CA 0.944 55.723 54.840 -0.103 0.000 0.760 215 L CB -0.464 41.538 42.059 -0.094 0.000 0.910 215 L HN 0.193 nan 8.230 nan 0.000 0.437 216 L N -1.161 119.893 121.223 -0.281 0.000 2.051 216 L HA -0.291 4.049 4.340 -0.001 0.000 0.214 216 L C 2.309 179.038 176.870 -0.235 0.000 1.076 216 L CA 1.957 56.604 54.840 -0.322 0.000 0.758 216 L CB -0.915 40.968 42.059 -0.292 0.000 0.890 216 L HN 0.342 nan 8.230 nan 0.000 0.433 217 F N -0.199 119.602 119.950 -0.248 0.000 2.095 217 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 217 F C 2.447 178.136 175.800 -0.185 0.000 1.104 217 F CA 1.917 59.803 58.000 -0.189 0.000 1.232 217 F CB -0.245 38.668 39.000 -0.146 0.000 0.987 217 F HN 0.208 nan 8.300 nan 0.000 0.475 218 Q N -0.096 119.613 119.800 -0.152 0.000 2.172 218 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 218 Q C 2.529 178.405 176.000 -0.206 0.000 0.964 218 Q CA 1.450 57.087 55.803 -0.277 0.000 0.855 218 Q CB -0.834 27.550 28.738 -0.589 0.000 0.918 218 Q HN 0.398 nan 8.270 nan 0.000 0.444 219 V N 0.506 120.221 119.914 -0.332 0.000 2.244 219 V HA -0.206 3.913 4.120 -0.001 0.000 0.244 219 V C 2.513 178.465 176.094 -0.235 0.000 1.042 219 V CA 1.465 63.513 62.300 -0.420 0.000 1.006 219 V CB -0.771 30.642 31.823 -0.684 0.000 0.641 219 V HN 0.076 nan 8.190 nan 0.000 0.446 220 V N 0.400 120.131 119.914 -0.306 0.000 2.324 220 V HA -0.350 3.770 4.120 -0.001 0.000 0.250 220 V C 2.271 178.202 176.094 -0.272 0.000 1.060 220 V CA 2.548 64.684 62.300 -0.274 0.000 1.042 220 V CB -0.795 30.832 31.823 -0.327 0.000 0.650 220 V HN 0.620 nan 8.190 nan 0.000 0.450 221 D N -0.266 119.897 120.400 -0.396 0.000 2.149 221 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 221 D C 1.797 178.017 176.300 -0.134 0.000 0.990 221 D CA 1.320 55.118 54.000 -0.337 0.000 0.839 221 D CB -0.089 40.437 40.800 -0.457 0.000 0.948 221 D HN 0.430 nan 8.370 nan 0.000 0.460 222 D N -0.533 119.839 120.400 -0.046 0.000 2.149 222 D HA -0.061 4.578 4.640 -0.001 0.000 0.201 222 D C 2.154 178.473 176.300 0.032 0.000 0.972 222 D CA 0.446 54.479 54.000 0.056 0.000 0.835 222 D CB -0.156 40.770 40.800 0.210 0.000 0.966 222 D HN 0.347 nan 8.370 nan 0.000 0.476 223 I N 0.531 121.103 120.570 0.003 0.000 2.286 223 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 223 I C 2.296 178.402 176.117 -0.018 0.000 1.115 223 I CA 0.670 61.969 61.300 -0.001 0.000 1.392 223 I CB -0.134 37.852 38.000 -0.024 0.000 1.065 223 I HN -0.007 nan 8.210 nan 0.000 0.418 224 L N 0.199 121.392 121.223 -0.049 0.000 2.046 224 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 224 L C 2.042 178.898 176.870 -0.023 0.000 1.077 224 L CA 1.218 56.030 54.840 -0.047 0.000 0.747 224 L CB -0.722 41.289 42.059 -0.079 0.000 0.896 224 L HN 0.263 nan 8.230 nan 0.000 0.432 225 D N -0.501 119.889 120.400 -0.016 0.000 2.263 225 D HA -0.127 4.513 4.640 -0.001 0.000 0.208 225 D C 2.186 178.491 176.300 0.009 0.000 0.971 225 D CA 0.926 54.927 54.000 0.001 0.000 0.867 225 D CB 0.180 40.987 40.800 0.012 0.000 0.929 225 D HN 0.160 nan 8.370 nan 0.000 0.492 226 V N 0.660 120.581 119.914 0.010 0.000 2.685 226 V HA -0.082 4.037 4.120 -0.001 0.000 0.244 226 V C 1.969 178.069 176.094 0.009 0.000 1.054 226 V CA 1.704 64.013 62.300 0.015 0.000 1.076 226 V CB 0.063 31.901 31.823 0.024 0.000 0.725 226 V HN 0.270 nan 8.190 nan 0.000 0.467 227 T N -0.602 113.954 114.554 0.004 0.000 3.312 227 T HA 0.172 4.521 4.350 -0.001 0.000 0.251 227 T C 0.493 175.193 174.700 -0.001 0.000 1.012 227 T CA -0.422 61.679 62.100 0.002 0.000 0.925 227 T CB -0.519 68.349 68.868 -0.001 0.000 1.049 227 T HN 0.635 nan 8.240 nan 0.000 0.583 246 T N 1.174 115.720 114.554 -0.013 0.000 2.956 246 T HA 0.631 4.981 4.350 -0.001 0.000 0.312 246 T C -1.264 173.412 174.700 -0.041 0.000 1.151 246 T CA -0.794 61.284 62.100 -0.036 0.000 1.024 246 T CB 1.768 70.601 68.868 -0.057 0.000 1.140 246 T HN 0.721 nan 8.240 nan 0.000 0.473 247 T N -0.855 113.662 114.554 -0.062 0.000 2.821 247 T HA 0.489 4.838 4.350 -0.001 0.000 0.306 247 T C 0.060 174.693 174.700 -0.112 0.000 1.313 247 T CA -0.785 61.280 62.100 -0.058 0.000 1.012 247 T CB 0.777 69.667 68.868 0.036 0.000 1.298 247 T HN 0.372 nan 8.240 nan 0.000 0.502 248 Y N 0.676 121.049 120.300 0.121 0.000 2.207 248 Y HA 0.093 4.643 4.550 -0.001 0.000 0.287 248 Y C -0.824 175.118 175.900 0.070 0.000 1.156 248 Y CA 1.407 59.575 58.100 0.113 0.000 1.182 248 Y CB -1.876 36.673 38.460 0.149 0.000 0.979 248 Y HN 0.526 nan 8.280 nan 0.000 0.521 249 P HA -0.122 nan 4.420 nan 0.000 0.221 249 P C 0.932 178.269 177.300 0.062 0.000 1.150 249 P CA 1.790 64.954 63.100 0.107 0.000 0.800 249 P CB 0.033 31.783 31.700 0.083 0.000 0.787 250 K N -1.080 119.345 120.400 0.040 0.000 2.365 250 K HA 0.095 4.415 4.320 -0.001 0.000 0.197 250 K C 1.686 178.290 176.600 0.008 0.000 1.042 250 K CA 0.671 56.968 56.287 0.016 0.000 0.987 250 K CB -0.169 32.333 32.500 0.003 0.000 0.779 250 K HN 0.215 nan 8.250 nan 0.000 0.484 251 L N 0.020 121.249 121.223 0.011 0.000 2.316 251 L HA 0.129 4.468 4.340 -0.001 0.000 0.207 251 L C 1.793 178.676 176.870 0.022 0.000 1.070 251 L CA 0.664 55.506 54.840 0.003 0.000 0.820 251 L CB 0.203 42.248 42.059 -0.023 0.000 0.992 251 L HN 0.141 nan 8.230 nan 0.000 0.466 252 I N -4.062 116.540 120.570 0.052 0.000 4.442 252 I HA 0.551 4.720 4.170 -0.001 0.000 0.331 252 I C 0.571 176.717 176.117 0.048 0.000 1.364 252 I CA -0.332 60.993 61.300 0.043 0.000 1.207 252 I CB 0.642 38.667 38.000 0.042 0.000 1.298 252 I HN 0.060 nan 8.210 nan 0.000 0.463 253 G N 1.387 110.221 108.800 0.057 0.000 2.733 253 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.686 253 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.686 253 G C 0.110 175.050 174.900 0.067 0.000 1.373 253 G CA -0.377 44.754 45.100 0.050 0.000 0.838 253 G HN 0.021 nan 8.290 nan 0.000 0.588 254 V N 0.681 120.627 119.914 0.054 0.000 2.358 254 V HA -0.116 4.004 4.120 -0.001 0.000 0.246 254 V C 2.614 178.737 176.094 0.048 0.000 1.047 254 V CA 2.887 65.219 62.300 0.054 0.000 1.035 254 V CB -0.674 31.171 31.823 0.037 0.000 0.658 254 V HN 0.874 nan 8.190 nan 0.000 0.452 255 E N 0.234 120.456 120.200 0.038 0.000 2.049 255 E HA -0.285 4.065 4.350 -0.001 0.000 0.198 255 E C 2.281 178.906 176.600 0.042 0.000 1.007 255 E CA 1.684 58.103 56.400 0.033 0.000 0.809 255 E CB -0.049 29.666 29.700 0.024 0.000 0.749 255 E HN 0.527 nan 8.360 nan 0.000 0.450 256 K N -0.340 120.087 120.400 0.045 0.000 2.155 256 K HA -0.001 4.318 4.320 -0.001 0.000 0.203 256 K C 2.220 178.874 176.600 0.091 0.000 1.052 256 K CA 0.950 57.266 56.287 0.048 0.000 0.948 256 K CB 0.135 32.648 32.500 0.023 0.000 0.728 256 K HN -0.049 nan 8.250 nan 0.000 0.448 257 S N 0.997 116.761 115.700 0.107 0.000 2.383 257 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 257 S C 1.582 176.238 174.600 0.093 0.000 1.026 257 S CA 1.210 59.496 58.200 0.143 0.000 0.981 257 S CB -0.018 63.270 63.200 0.145 0.000 0.818 257 S HN 0.261 nan 8.310 nan 0.000 0.472 258 K N 0.927 121.363 120.400 0.060 0.000 2.155 258 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 258 K C 2.264 178.891 176.600 0.046 0.000 1.052 258 K CA 1.042 57.348 56.287 0.032 0.000 0.948 258 K CB -0.067 32.450 32.500 0.029 0.000 0.728 258 K HN 0.444 nan 8.250 nan 0.000 0.448 259 E N 0.437 120.681 120.200 0.073 0.000 2.072 259 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 259 E C 1.808 178.489 176.600 0.136 0.000 0.985 259 E CA 0.795 57.242 56.400 0.080 0.000 0.801 259 E CB -0.072 29.669 29.700 0.069 0.000 0.750 259 E HN 0.175 nan 8.360 nan 0.000 0.452 260 F N 1.451 121.371 119.950 -0.049 0.000 2.134 260 F HA -0.050 4.477 4.527 -0.001 0.000 0.299 260 F C 2.065 177.798 175.800 -0.112 0.000 1.097 260 F CA 1.373 59.329 58.000 -0.074 0.000 1.264 260 F CB -0.856 38.091 39.000 -0.088 0.000 1.001 260 F HN 0.111 nan 8.300 nan 0.000 0.479 261 A N 0.022 122.782 122.820 -0.100 0.000 1.902 261 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 261 A C 2.077 179.537 177.584 -0.208 0.000 1.181 261 A CA 1.919 53.795 52.037 -0.267 0.000 0.623 261 A CB -0.994 17.882 19.000 -0.207 0.000 0.818 261 A HN 0.417 nan 8.150 nan 0.000 0.443 262 D N -0.511 119.833 120.400 -0.093 0.000 2.117 262 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 262 D C 2.177 178.440 176.300 -0.061 0.000 0.987 262 D CA 1.041 55.003 54.000 -0.063 0.000 0.829 262 D CB -0.342 40.463 40.800 0.008 0.000 0.961 262 D HN 0.422 nan 8.370 nan 0.000 0.460 263 R N 0.251 120.737 120.500 -0.023 0.000 2.096 263 R HA -0.027 4.313 4.340 -0.001 0.000 0.235 263 R C 2.601 178.855 176.300 -0.077 0.000 1.127 263 R CA 0.447 56.546 56.100 -0.002 0.000 0.968 263 R CB -0.339 30.022 30.300 0.102 0.000 0.861 263 R HN 0.232 nan 8.270 nan 0.000 0.440 264 L N 0.757 121.860 121.223 -0.200 0.000 2.046 264 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 264 L C 2.287 179.030 176.870 -0.212 0.000 1.077 264 L CA 1.189 55.863 54.840 -0.275 0.000 0.747 264 L CB -0.485 41.285 42.059 -0.482 0.000 0.896 264 L HN 0.213 nan 8.230 nan 0.000 0.432 265 N N 0.454 119.028 118.700 -0.210 0.000 2.142 265 N HA -0.216 4.524 4.740 -0.001 0.000 0.186 265 N C 1.948 177.394 175.510 -0.107 0.000 1.023 265 N CA 1.325 54.261 53.050 -0.191 0.000 0.852 265 N CB -0.086 38.257 38.487 -0.241 0.000 0.998 265 N HN 0.160 nan 8.380 nan 0.000 0.424 266 R N 0.264 120.719 120.500 -0.075 0.000 2.081 266 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 266 R C 1.817 178.105 176.300 -0.020 0.000 1.131 266 R CA 1.519 57.599 56.100 -0.034 0.000 0.960 266 R CB -0.247 30.043 30.300 -0.017 0.000 0.856 266 R HN 0.128 nan 8.270 nan 0.000 0.436 267 E N 0.538 120.721 120.200 -0.028 0.000 2.072 267 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 267 E C 1.744 178.353 176.600 0.016 0.000 0.985 267 E CA 1.607 58.003 56.400 -0.006 0.000 0.801 267 E CB -0.236 29.457 29.700 -0.012 0.000 0.750 267 E HN 0.443 nan 8.360 nan 0.000 0.452 268 A N 0.639 123.449 122.820 -0.017 0.000 1.873 268 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 268 A C 2.184 179.898 177.584 0.217 0.000 1.193 268 A CA 2.135 54.199 52.037 0.046 0.000 0.629 268 A CB -0.823 18.085 19.000 -0.153 0.000 0.826 268 A HN 0.406 nan 8.150 nan 0.000 0.447 269 Q N -0.832 119.035 119.800 0.111 0.000 2.170 269 Q HA -0.184 4.156 4.340 -0.001 0.000 0.203 269 Q C 1.937 177.965 176.000 0.046 0.000 0.976 269 Q CA 1.377 57.231 55.803 0.084 0.000 0.858 269 Q CB -0.185 28.567 28.738 0.023 0.000 0.907 269 Q HN 0.774 nan 8.270 nan 0.000 0.433 270 E N 0.339 120.560 120.200 0.036 0.000 2.153 270 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 270 E C 2.019 178.635 176.600 0.026 0.000 0.988 270 E CA 0.705 57.110 56.400 0.008 0.000 0.811 270 E CB 0.131 29.837 29.700 0.009 0.000 0.746 270 E HN 0.299 nan 8.360 nan 0.000 0.466 271 Q N -0.015 119.841 119.800 0.094 0.000 2.224 271 Q HA -0.073 4.266 4.340 -0.001 0.000 0.203 271 Q C 1.983 178.102 176.000 0.199 0.000 0.970 271 Q CA 0.889 56.779 55.803 0.145 0.000 0.865 271 Q CB -0.018 28.846 28.738 0.210 0.000 0.922 271 Q HN 0.383 nan 8.270 nan 0.000 0.445 272 L N -0.078 121.216 121.223 0.119 0.000 2.592 272 L HA 0.075 4.415 4.340 -0.001 0.000 0.227 272 L C 1.938 178.908 176.870 0.167 0.000 1.127 272 L CA -0.132 54.796 54.840 0.146 0.000 0.884 272 L CB -0.218 41.768 42.059 -0.121 0.000 1.065 272 L HN 0.125 nan 8.230 nan 0.000 0.457 273 L N -0.275 120.943 121.223 -0.009 0.000 2.079 273 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 273 L C 2.078 178.816 176.870 -0.220 0.000 1.081 273 L CA 1.161 55.889 54.840 -0.187 0.000 0.752 273 L CB -0.416 41.408 42.059 -0.392 0.000 0.896 273 L HN 0.480 nan 8.230 nan 0.000 0.433 274 H N -1.805 117.268 119.070 0.005 0.000 2.529 274 H HA 0.199 4.754 4.556 -0.001 0.000 0.277 274 H C 0.111 175.355 175.328 -0.140 0.000 1.004 274 H CA -0.202 55.784 56.048 -0.102 0.000 1.167 274 H CB -0.104 29.538 29.762 -0.198 0.000 1.445 274 H HN 0.111 nan 8.280 nan 0.000 0.554 275 F N -0.100 119.877 119.950 0.046 0.000 2.403 275 F HA 0.232 4.759 4.527 -0.001 0.000 0.326 275 F C 1.333 177.183 175.800 0.083 0.000 1.099 275 F CA -0.792 57.215 58.000 0.013 0.000 1.036 275 F CB 0.503 39.469 39.000 -0.056 0.000 1.336 275 F HN 0.024 nan 8.300 nan 0.000 0.497 276 H N 1.622 120.817 119.070 0.209 0.000 3.004 276 H HA 0.011 4.567 4.556 -0.001 0.000 0.316 276 H C -1.616 173.681 175.328 -0.052 0.000 1.014 276 H CA -1.244 54.856 56.048 0.087 0.000 1.454 276 H CB 0.519 30.380 29.762 0.165 0.000 1.472 276 H HN 0.246 nan 8.280 nan 0.000 0.571 277 P HA -0.235 nan 4.420 nan 0.000 0.216 277 P C 0.997 178.098 177.300 -0.331 0.000 1.150 277 P CA 1.444 64.351 63.100 -0.323 0.000 0.843 277 P CB 0.191 31.590 31.700 -0.502 0.000 0.787 278 H N -1.192 117.910 119.070 0.055 0.000 2.428 278 H HA 0.107 4.663 4.556 -0.001 0.000 0.296 278 H C 1.902 177.252 175.328 0.038 0.000 1.062 278 H CA 0.983 57.056 56.048 0.042 0.000 1.350 278 H CB -0.344 29.446 29.762 0.047 0.000 1.403 278 H HN 0.193 nan 8.280 nan 0.000 0.533 279 R N 0.439 121.025 120.500 0.143 0.000 2.210 279 R HA 0.170 4.510 4.340 -0.001 0.000 0.203 279 R C 2.325 178.586 176.300 -0.064 0.000 1.010 279 R CA 0.658 56.798 56.100 0.067 0.000 1.008 279 R CB 0.245 30.599 30.300 0.090 0.000 0.923 279 R HN 0.193 nan 8.270 nan 0.000 0.469 280 A N 0.945 123.711 122.820 -0.091 0.000 2.072 280 A HA 0.126 4.445 4.320 -0.001 0.000 0.216 280 A C 2.249 179.717 177.584 -0.194 0.000 1.156 280 A CA 0.953 52.871 52.037 -0.198 0.000 0.701 280 A CB -0.267 18.642 19.000 -0.152 0.000 0.816 280 A HN 0.305 nan 8.150 nan 0.000 0.458 281 A N 1.027 123.764 122.820 -0.139 0.000 1.903 281 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 281 A C 0.173 177.642 177.584 -0.191 0.000 1.191 281 A CA 2.176 54.128 52.037 -0.141 0.000 0.638 281 A CB -1.698 17.250 19.000 -0.087 0.000 0.823 281 A HN 0.453 nan 8.150 nan 0.000 0.451 282 P HA -0.079 nan 4.420 nan 0.000 0.218 282 P C 1.392 178.575 177.300 -0.195 0.000 1.149 282 P CA 0.763 63.643 63.100 -0.367 0.000 0.817 282 P CB -0.078 31.200 31.700 -0.704 0.000 0.785 283 L N -1.615 119.482 121.223 -0.211 0.000 2.131 283 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 283 L C 2.344 179.170 176.870 -0.073 0.000 1.087 283 L CA 1.042 55.773 54.840 -0.181 0.000 0.767 283 L CB -0.638 41.074 42.059 -0.579 0.000 0.917 283 L HN -0.081 nan 8.230 nan 0.000 0.441 284 I N 0.082 120.560 120.570 -0.153 0.000 2.226 284 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 284 I C 2.776 178.805 176.117 -0.147 0.000 1.100 284 I CA 1.162 62.406 61.300 -0.093 0.000 1.374 284 I CB -0.366 37.564 38.000 -0.116 0.000 1.057 284 I HN 0.192 nan 8.210 nan 0.000 0.413 285 A N 0.637 123.302 122.820 -0.258 0.000 1.930 285 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 285 A C 2.244 179.330 177.584 -0.830 0.000 1.175 285 A CA 1.456 53.190 52.037 -0.505 0.000 0.627 285 A CB -0.687 17.997 19.000 -0.526 0.000 0.815 285 A HN 0.414 nan 8.150 nan 0.000 0.443 286 L N -0.423 120.451 121.223 -0.582 0.000 2.093 286 L HA 0.042 4.382 4.340 -0.001 0.000 0.208 286 L C 2.559 179.383 176.870 -0.076 0.000 1.085 286 L CA 2.079 56.759 54.840 -0.268 0.000 0.755 286 L CB -0.700 41.441 42.059 0.138 0.000 0.904 286 L HN 0.299 nan 8.230 nan 0.000 0.435 287 A N -0.044 122.748 122.820 -0.047 0.000 1.858 287 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 287 A C 2.129 179.599 177.584 -0.190 0.000 1.190 287 A CA 1.937 53.915 52.037 -0.097 0.000 0.617 287 A CB -0.899 18.083 19.000 -0.029 0.000 0.827 287 A HN 0.611 nan 8.150 nan 0.000 0.443 288 N N -1.508 117.078 118.700 -0.190 0.000 2.166 288 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 288 N C 1.590 176.988 175.510 -0.188 0.000 1.019 288 N CA 1.728 54.645 53.050 -0.220 0.000 0.856 288 N CB -0.584 37.884 38.487 -0.033 0.000 0.993 288 N HN 0.703 nan 8.380 nan 0.000 0.426 289 Y N 1.517 121.658 120.300 -0.265 0.000 2.181 289 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 289 Y C 2.220 178.078 175.900 -0.070 0.000 1.146 289 Y CA 1.311 59.331 58.100 -0.133 0.000 1.164 289 Y CB -0.311 38.063 38.460 -0.143 0.000 0.982 289 Y HN -0.047 nan 8.280 nan 0.000 0.515 290 I N 0.129 120.684 120.570 -0.024 0.000 2.286 290 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 290 I C 2.608 178.563 176.117 -0.269 0.000 1.115 290 I CA 1.195 62.451 61.300 -0.073 0.000 1.392 290 I CB -0.606 37.422 38.000 0.048 0.000 1.065 290 I HN 0.361 nan 8.210 nan 0.000 0.418 291 A N -0.054 122.528 122.820 -0.398 0.000 1.929 291 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 291 A C 1.916 179.188 177.584 -0.520 0.000 1.176 291 A CA 1.332 53.030 52.037 -0.565 0.000 0.628 291 A CB -0.676 17.792 19.000 -0.886 0.000 0.816 291 A HN 0.517 nan 8.150 nan 0.000 0.444 292 Y N 0.326 120.509 120.300 -0.195 0.000 2.449 292 Y HA 0.129 4.678 4.550 -0.001 0.000 0.254 292 Y C 1.007 176.774 175.900 -0.221 0.000 1.140 292 Y CA -0.473 57.520 58.100 -0.177 0.000 1.272 292 Y CB 0.081 38.463 38.460 -0.131 0.000 1.114 292 Y HN 0.299 nan 8.280 nan 0.000 0.525 293 R N 1.237 121.592 120.500 -0.243 0.000 2.644 293 R HA -0.102 4.237 4.340 -0.001 0.000 0.265 293 R C -0.344 175.868 176.300 -0.147 0.000 0.985 293 R CA 0.639 56.546 56.100 -0.321 0.000 1.097 293 R CB 0.383 30.351 30.300 -0.554 0.000 0.931 293 R HN 0.181 nan 8.270 nan 0.000 0.419 294 D N 0.561 120.907 120.400 -0.090 0.000 2.249 294 D HA -0.046 4.594 4.640 -0.001 0.000 0.205 294 D C 0.202 176.477 176.300 -0.042 0.000 0.962 294 D CA 0.978 54.951 54.000 -0.046 0.000 0.860 294 D CB 0.007 40.798 40.800 -0.015 0.000 0.955 294 D HN 0.692 nan 8.370 nan 0.000 0.505 295 N N 0.000 118.676 118.700 -0.040 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 295 N CB 0.000 38.495 38.487 0.014 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667