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 1qnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFX XXXXXXXXXX XXXCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE EN 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 H N 2.024 121.102 119.070 0.014 0.000 3.145 2 H HA 0.289 4.851 4.556 0.009 0.000 0.263 2 H C -0.269 175.075 175.328 0.026 0.000 1.057 2 H CA 1.090 57.148 56.048 0.017 0.000 1.477 2 H CB 0.436 30.206 29.762 0.013 0.000 1.529 2 H HN 0.521 nan 8.280 nan 0.000 0.508 3 T N 2.248 116.629 114.554 -0.287 0.000 2.902 3 T HA 0.629 4.985 4.350 0.010 0.000 0.283 3 T C 0.286 174.832 174.700 -0.257 0.000 1.009 3 T CA -0.728 61.266 62.100 -0.176 0.000 1.051 3 T CB 1.544 70.364 68.868 -0.080 0.000 0.999 3 T HN 0.765 nan 8.240 nan 0.000 0.474 4 A N 2.114 124.905 122.820 -0.049 0.000 2.484 4 A HA 0.307 4.633 4.320 0.010 0.000 0.268 4 A C 0.477 178.147 177.584 0.143 0.000 1.114 4 A CA -0.407 51.661 52.037 0.052 0.000 0.780 4 A CB -0.478 18.671 19.000 0.248 0.000 1.061 4 A HN 0.934 nan 8.150 nan 0.000 0.505 5 E N 1.673 121.888 120.200 0.024 0.000 2.313 5 E HA 0.509 4.865 4.350 0.010 0.000 0.272 5 E C -1.603 175.070 176.600 0.122 0.000 1.038 5 E CA -0.279 56.173 56.400 0.086 0.000 0.863 5 E CB 0.517 30.216 29.700 -0.001 0.000 1.060 5 E HN 0.480 nan 8.360 nan 0.000 0.402 6 F N 3.982 123.916 119.950 -0.026 0.000 2.577 6 F HA 0.287 4.820 4.527 0.010 0.000 0.344 6 F C -0.081 175.712 175.800 -0.012 0.000 1.145 6 F CA -0.630 57.361 58.000 -0.015 0.000 0.996 6 F CB 0.910 39.901 39.000 -0.015 0.000 1.248 6 F HN 0.341 nan 8.300 nan 0.000 0.447 7 L N 2.364 123.641 121.223 0.090 0.000 2.473 7 L HA 0.145 4.491 4.340 0.010 0.000 0.265 7 L C 0.613 177.532 176.870 0.080 0.000 1.243 7 L CA -0.162 54.716 54.840 0.064 0.000 0.822 7 L CB 0.437 42.510 42.059 0.023 0.000 1.101 7 L HN 0.602 nan 8.230 nan 0.000 0.507 8 E N 0.331 120.562 120.200 0.052 0.000 2.081 8 E HA 0.302 4.657 4.350 0.010 0.000 0.276 8 E C -0.618 176.002 176.600 0.034 0.000 0.950 8 E CA -0.792 55.635 56.400 0.045 0.000 0.776 8 E CB 1.103 30.823 29.700 0.033 0.000 1.094 8 E HN 0.620 nan 8.360 nan 0.000 0.402 9 T N 1.751 116.327 114.554 0.037 0.000 2.770 9 T HA 0.283 4.638 4.350 0.010 0.000 0.281 9 T C 0.125 174.838 174.700 0.021 0.000 0.981 9 T CA -0.822 61.295 62.100 0.028 0.000 0.955 9 T CB 0.811 69.698 68.868 0.032 0.000 1.060 9 T HN 0.586 nan 8.240 nan 0.000 0.531 10 E N 0.594 120.804 120.200 0.017 0.000 2.221 10 E HA 0.468 4.823 4.350 0.010 0.000 0.268 10 E C -2.651 173.956 176.600 0.013 0.000 0.933 10 E CA -2.355 54.053 56.400 0.013 0.000 0.809 10 E CB 0.480 30.186 29.700 0.011 0.000 1.190 10 E HN 0.439 nan 8.360 nan 0.000 0.406 11 P HA -0.001 nan 4.420 nan 0.000 0.263 11 P C -0.619 176.687 177.300 0.009 0.000 1.195 11 P CA -0.026 63.080 63.100 0.009 0.000 0.762 11 P CB 0.085 31.790 31.700 0.007 0.000 0.799 12 T N 4.102 118.662 114.554 0.010 0.000 2.718 12 T HA -0.057 4.299 4.350 0.010 0.000 0.265 12 T C 0.555 175.260 174.700 0.009 0.000 1.014 12 T CA 0.387 62.492 62.100 0.009 0.000 1.172 12 T CB -0.206 68.667 68.868 0.008 0.000 1.007 12 T HN 0.331 nan 8.240 nan 0.000 0.500 13 E N 2.930 123.136 120.200 0.010 0.000 2.373 13 E HA 0.093 4.449 4.350 0.010 0.000 0.267 13 E C 1.373 177.978 176.600 0.010 0.000 1.032 13 E CA -0.170 56.236 56.400 0.010 0.000 0.889 13 E CB 0.904 30.611 29.700 0.011 0.000 0.984 13 E HN 0.585 nan 8.360 nan 0.000 0.425 14 I N 0.886 121.461 120.570 0.009 0.000 2.614 14 I HA -0.184 3.992 4.170 0.010 0.000 0.258 14 I C 1.324 177.449 176.117 0.013 0.000 1.189 14 I CA 0.829 62.135 61.300 0.010 0.000 1.462 14 I CB 0.051 38.056 38.000 0.009 0.000 1.092 14 I HN 0.153 nan 8.210 nan 0.000 0.442 15 S N -0.285 115.423 115.700 0.015 0.000 2.667 15 S HA 0.165 4.641 4.470 0.010 0.000 0.251 15 S C 1.145 175.757 174.600 0.021 0.000 1.075 15 S CA 0.087 58.298 58.200 0.018 0.000 1.130 15 S CB 0.094 63.304 63.200 0.017 0.000 0.795 15 S HN 0.221 nan 8.310 nan 0.000 0.462 16 S N 0.209 115.921 115.700 0.021 0.000 2.817 16 S HA 0.180 4.655 4.470 0.010 0.000 0.262 16 S C 0.110 174.725 174.600 0.026 0.000 1.051 16 S CA -0.179 58.035 58.200 0.023 0.000 1.185 16 S CB 0.793 64.004 63.200 0.018 0.000 1.152 16 S HN 0.240 nan 8.310 nan 0.000 0.653 17 V N 3.747 123.674 119.914 0.021 0.000 2.240 17 V HA 0.361 4.486 4.120 0.010 0.000 0.265 17 V C 0.440 176.547 176.094 0.021 0.000 1.073 17 V CA -0.003 62.305 62.300 0.013 0.000 0.857 17 V CB 0.429 32.252 31.823 0.000 0.000 1.114 17 V HN 0.367 nan 8.190 nan 0.000 0.469 18 L N 2.454 123.704 121.223 0.045 0.000 2.463 18 L HA 0.215 4.560 4.340 0.010 0.000 0.219 18 L C 2.591 179.475 176.870 0.023 0.000 1.088 18 L CA 0.916 55.806 54.840 0.083 0.000 0.849 18 L CB -0.482 41.675 42.059 0.163 0.000 1.012 18 L HN 0.577 nan 8.230 nan 0.000 0.468 19 A N 1.522 124.282 122.820 -0.100 0.000 1.923 19 A HA -0.303 4.023 4.320 0.010 0.000 0.222 19 A C 2.295 179.605 177.584 -0.457 0.000 1.258 19 A CA 2.360 54.139 52.037 -0.429 0.000 0.670 19 A CB -1.583 17.254 19.000 -0.272 0.000 0.834 19 A HN 0.459 nan 8.150 nan 0.000 0.470 20 G N -1.586 107.093 108.800 -0.201 0.000 2.653 20 G HA2 0.164 4.130 3.960 0.010 0.000 0.212 20 G HA3 0.164 4.130 3.960 0.010 0.000 0.212 20 G C 1.088 175.942 174.900 -0.076 0.000 1.138 20 G CA 1.116 46.136 45.100 -0.134 0.000 0.782 20 G HN 0.902 nan 8.290 nan 0.000 0.535 21 G N -0.534 108.237 108.800 -0.048 0.000 2.986 21 G HA2 0.278 4.243 3.960 0.010 0.000 0.213 21 G HA3 0.278 4.243 3.960 0.010 0.000 0.213 21 G C 0.413 175.421 174.900 0.179 0.000 1.156 21 G CA 0.390 45.547 45.100 0.095 0.000 0.763 21 G HN 0.652 nan 8.290 nan 0.000 0.547 22 Y N -0.315 120.008 120.300 0.038 0.000 2.569 22 Y HA 0.397 4.953 4.550 0.009 0.000 0.310 22 Y C 0.300 176.204 175.900 0.006 0.000 1.021 22 Y CA -1.506 56.608 58.100 0.023 0.000 1.152 22 Y CB -0.588 37.884 38.460 0.020 0.000 1.140 22 Y HN 0.069 nan 8.280 nan 0.000 0.621 23 N N -1.407 117.260 118.700 -0.055 0.000 2.445 23 N HA 0.079 4.825 4.740 0.010 0.000 0.204 23 N C 0.027 175.549 175.510 0.020 0.000 1.098 23 N CA 0.080 53.087 53.050 -0.071 0.000 0.859 23 N CB 0.012 38.427 38.487 -0.121 0.000 1.249 23 N HN 0.566 nan 8.380 nan 0.000 0.462 24 H N 0.425 119.437 119.070 -0.096 0.000 2.479 24 H HA 0.247 4.808 4.556 0.009 0.000 0.335 24 H C -1.770 173.486 175.328 -0.119 0.000 1.142 24 H CA -2.062 53.913 56.048 -0.121 0.000 1.234 24 H CB 2.050 31.706 29.762 -0.178 0.000 1.503 24 H HN -0.122 nan 8.280 nan 0.000 0.510 25 P HA -0.158 nan 4.420 nan 0.000 0.221 25 P C 1.457 178.494 177.300 -0.438 0.000 1.145 25 P CA 0.686 63.515 63.100 -0.452 0.000 0.795 25 P CB 0.140 31.578 31.700 -0.438 0.000 0.775 26 L N -1.764 119.078 121.223 -0.636 0.000 2.341 26 L HA 0.080 4.426 4.340 0.010 0.000 0.214 26 L C 1.880 178.466 176.870 -0.474 0.000 1.115 26 L CA 1.248 55.822 54.840 -0.443 0.000 0.820 26 L CB -0.829 40.987 42.059 -0.406 0.000 0.944 26 L HN -0.173 nan 8.230 nan 0.000 0.452 27 L N -0.525 120.509 121.223 -0.315 0.000 2.552 27 L HA 0.054 4.399 4.340 0.010 0.000 0.227 27 L C 1.824 178.738 176.870 0.074 0.000 1.146 27 L CA 0.320 55.096 54.840 -0.106 0.000 0.858 27 L CB -0.284 41.771 42.059 -0.006 0.000 0.969 27 L HN 0.248 nan 8.230 nan 0.000 0.451 28 R N -0.931 119.572 120.500 0.004 0.000 2.359 28 R HA 0.062 4.408 4.340 0.010 0.000 0.231 28 R C 1.272 177.607 176.300 0.058 0.000 0.913 28 R CA 0.033 56.157 56.100 0.040 0.000 1.075 28 R CB 0.414 30.709 30.300 -0.008 0.000 1.087 28 R HN 0.341 nan 8.270 nan 0.000 0.515 29 Q N -1.288 118.571 119.800 0.098 0.000 2.431 29 Q HA 0.024 4.370 4.340 0.010 0.000 0.244 29 Q C 1.082 177.284 176.000 0.336 0.000 0.880 29 Q CA 0.593 56.498 55.803 0.171 0.000 0.954 29 Q CB 0.359 29.190 28.738 0.155 0.000 1.105 29 Q HN 0.302 nan 8.270 nan 0.000 0.558 30 W N 1.376 122.695 121.300 0.032 0.000 2.770 30 W HA 0.085 4.752 4.660 0.010 0.000 0.256 30 W C 1.583 178.124 176.519 0.037 0.000 1.291 30 W CA 0.339 57.707 57.345 0.037 0.000 1.396 30 W CB 0.317 29.806 29.460 0.050 0.000 1.114 30 W HN 0.121 nan 8.180 nan 0.000 0.637 31 Q N -0.253 119.698 119.800 0.252 0.000 2.282 31 Q HA 0.083 4.429 4.340 0.010 0.000 0.206 31 Q C 0.678 176.734 176.000 0.093 0.000 0.878 31 Q CA 0.289 56.182 55.803 0.151 0.000 0.944 31 Q CB 0.052 28.869 28.738 0.131 0.000 1.100 31 Q HN 0.155 nan 8.270 nan 0.000 0.509 32 S N -0.199 115.560 115.700 0.099 0.000 2.465 32 S HA 0.238 4.714 4.470 0.010 0.000 0.279 32 S C 0.730 175.362 174.600 0.053 0.000 1.201 32 S CA -0.491 57.749 58.200 0.066 0.000 1.053 32 S CB 1.400 64.643 63.200 0.072 0.000 0.953 32 S HN 0.085 nan 8.310 nan 0.000 0.488 33 E N 1.779 122.001 120.200 0.037 0.000 2.267 33 E HA -0.069 4.287 4.350 0.010 0.000 0.197 33 E C 0.827 177.442 176.600 0.024 0.000 0.998 33 E CA 0.700 57.116 56.400 0.026 0.000 0.830 33 E CB 0.128 29.842 29.700 0.023 0.000 0.751 33 E HN 0.681 nan 8.360 nan 0.000 0.491 34 R N 0.162 120.681 120.500 0.032 0.000 2.563 34 R HA 0.126 4.471 4.340 0.010 0.000 0.262 34 R C -1.601 174.723 176.300 0.041 0.000 1.128 34 R CA -0.357 55.761 56.100 0.030 0.000 0.969 34 R CB 1.175 31.488 30.300 0.022 0.000 1.251 34 R HN -0.087 nan 8.270 nan 0.000 0.442 35 Q N 2.558 122.385 119.800 0.044 0.000 2.235 35 Q HA 0.273 4.618 4.340 0.010 0.000 0.250 35 Q C -0.674 175.355 176.000 0.047 0.000 0.909 35 Q CA -0.884 54.955 55.803 0.060 0.000 0.910 35 Q CB 1.739 30.519 28.738 0.070 0.000 1.223 35 Q HN 0.389 nan 8.270 nan 0.000 0.432 36 L N 3.232 124.493 121.223 0.063 0.000 2.385 36 L HA 0.173 4.519 4.340 0.010 0.000 0.281 36 L C -0.355 176.542 176.870 0.045 0.000 1.106 36 L CA 0.695 55.556 54.840 0.035 0.000 0.856 36 L CB 0.134 42.217 42.059 0.041 0.000 1.186 36 L HN 0.687 nan 8.230 nan 0.000 0.453 37 T N 1.358 115.916 114.554 0.007 0.000 2.919 37 T HA 0.457 4.813 4.350 0.010 0.000 0.282 37 T C 0.891 175.584 174.700 -0.012 0.000 1.020 37 T CA -0.804 61.305 62.100 0.015 0.000 0.994 37 T CB 1.168 70.038 68.868 0.003 0.000 1.180 37 T HN 0.520 nan 8.240 nan 0.000 0.566 38 K N 0.624 121.021 120.400 -0.004 0.000 2.243 38 K HA 0.013 4.339 4.320 0.010 0.000 0.201 38 K C 1.589 178.156 176.600 -0.055 0.000 1.051 38 K CA 0.880 57.154 56.287 -0.022 0.000 0.970 38 K CB -0.206 32.292 32.500 -0.002 0.000 0.755 38 K HN 0.718 nan 8.250 nan 0.000 0.465 39 N N 0.667 119.331 118.700 -0.059 0.000 2.471 39 N HA -0.014 4.732 4.740 0.010 0.000 0.205 39 N C 1.206 176.645 175.510 -0.118 0.000 1.251 39 N CA 0.111 53.108 53.050 -0.089 0.000 0.843 39 N CB 0.068 38.501 38.487 -0.089 0.000 1.044 39 N HN 0.179 nan 8.380 nan 0.000 0.461 40 M N 0.227 119.761 119.600 -0.110 0.000 2.615 40 M HA 0.203 4.689 4.480 0.010 0.000 0.262 40 M C 0.374 176.585 176.300 -0.148 0.000 1.198 40 M CA 0.015 55.237 55.300 -0.129 0.000 1.165 40 M CB 0.464 32.997 32.600 -0.112 0.000 1.310 40 M HN 0.106 nan 8.290 nan 0.000 0.494 41 L N 2.122 123.263 121.223 -0.136 0.000 2.455 41 L HA 0.155 4.500 4.340 0.010 0.000 0.272 41 L C -0.535 176.273 176.870 -0.103 0.000 1.174 41 L CA 0.286 55.049 54.840 -0.127 0.000 0.869 41 L CB 0.220 42.218 42.059 -0.103 0.000 1.130 41 L HN 0.191 nan 8.230 nan 0.000 0.474 42 I N 3.837 124.343 120.570 -0.107 0.000 2.439 42 I HA 0.207 4.382 4.170 0.010 0.000 0.283 42 I C -0.623 175.476 176.117 -0.030 0.000 1.023 42 I CA -0.398 60.849 61.300 -0.088 0.000 1.100 42 I CB 1.635 39.541 38.000 -0.156 0.000 1.238 42 I HN 0.327 nan 8.210 nan 0.000 0.445 43 F N 9.708 129.570 119.950 -0.147 0.000 2.424 43 F HA 0.503 5.036 4.527 0.009 0.000 0.356 43 F C -2.231 173.497 175.800 -0.119 0.000 1.110 43 F CA -2.914 55.012 58.000 -0.124 0.000 1.161 43 F CB 0.735 39.701 39.000 -0.057 0.000 1.115 43 F HN 0.207 nan 8.300 nan 0.000 0.507 44 P HA 0.339 nan 4.420 nan 0.000 0.278 44 P C -1.147 175.755 177.300 -0.663 0.000 1.238 44 P CA -0.158 62.680 63.100 -0.437 0.000 0.794 44 P CB 1.226 32.766 31.700 -0.267 0.000 0.955 45 L N 2.519 123.428 121.223 -0.523 0.000 2.436 45 L HA 0.441 4.786 4.340 0.010 0.000 0.268 45 L C -0.604 175.939 176.870 -0.544 0.000 0.974 45 L CA -0.618 53.931 54.840 -0.484 0.000 0.826 45 L CB 1.603 43.503 42.059 -0.265 0.000 1.291 45 L HN 0.215 nan 8.230 nan 0.000 0.406 46 F N 3.846 123.775 119.950 -0.035 0.000 2.329 46 F HA 0.412 4.945 4.527 0.009 0.000 0.362 46 F C 0.344 176.104 175.800 -0.068 0.000 1.113 46 F CA -0.376 57.618 58.000 -0.011 0.000 1.212 46 F CB 0.374 39.332 39.000 -0.069 0.000 1.509 46 F HN 0.230 nan 8.300 nan 0.000 0.546 47 I N 1.897 122.484 120.570 0.028 0.000 2.363 47 I HA 0.069 4.245 4.170 0.010 0.000 0.292 47 I C 0.783 176.920 176.117 0.034 0.000 1.075 47 I CA 0.098 61.395 61.300 -0.005 0.000 1.333 47 I CB 0.602 38.580 38.000 -0.037 0.000 1.415 47 I HN 0.451 nan 8.210 nan 0.000 0.502 48 S N 3.920 119.631 115.700 0.020 0.000 2.617 48 S HA 0.066 4.541 4.470 0.010 0.000 0.269 48 S C 1.077 175.691 174.600 0.025 0.000 1.292 48 S CA -0.659 57.555 58.200 0.023 0.000 1.010 48 S CB 0.807 64.011 63.200 0.007 0.000 0.944 48 S HN 0.738 nan 8.310 nan 0.000 0.536 49 D N 2.003 122.421 120.400 0.031 0.000 2.347 49 D HA -0.077 4.569 4.640 0.010 0.000 0.215 49 D C 0.311 176.627 176.300 0.027 0.000 0.976 49 D CA 0.325 54.346 54.000 0.035 0.000 0.884 49 D CB -0.488 40.341 40.800 0.048 0.000 0.915 49 D HN 0.398 nan 8.370 nan 0.000 0.526 50 N N 1.532 120.245 118.700 0.021 0.000 2.482 50 N HA 0.090 4.836 4.740 0.010 0.000 0.242 50 N C -1.814 173.709 175.510 0.021 0.000 1.100 50 N CA -1.973 51.089 53.050 0.020 0.000 0.946 50 N CB 1.207 39.704 38.487 0.018 0.000 1.227 50 N HN -0.142 nan 8.380 nan 0.000 0.508 51 P HA -0.111 nan 4.420 nan 0.000 0.228 51 P C -0.276 177.036 177.300 0.019 0.000 1.143 51 P CA 1.196 64.308 63.100 0.020 0.000 0.771 51 P CB 0.377 32.095 31.700 0.030 0.000 0.764 52 D N -2.277 118.137 120.400 0.024 0.000 2.469 52 D HA 0.035 4.681 4.640 0.010 0.000 0.213 52 D C 0.439 176.770 176.300 0.052 0.000 1.135 52 D CA -0.113 53.904 54.000 0.028 0.000 0.834 52 D CB -0.083 40.729 40.800 0.021 0.000 1.009 52 D HN 0.098 nan 8.370 nan 0.000 0.507 53 D N -0.065 120.368 120.400 0.055 0.000 2.390 53 D HA 0.008 4.653 4.640 0.010 0.000 0.236 53 D C -0.445 175.960 176.300 0.175 0.000 1.189 53 D CA 0.389 54.436 54.000 0.079 0.000 0.887 53 D CB 0.453 41.274 40.800 0.036 0.000 1.198 53 D HN -0.014 nan 8.370 nan 0.000 0.444 54 F N 0.593 120.519 119.950 -0.041 0.000 2.722 54 F HA 0.015 4.548 4.527 0.010 0.000 0.428 54 F C -0.814 174.967 175.800 -0.031 0.000 1.128 54 F CA -0.269 57.702 58.000 -0.048 0.000 1.069 54 F CB -0.188 38.795 39.000 -0.027 0.000 2.388 54 F HN 0.097 nan 8.300 nan 0.000 0.440 55 T N 1.716 116.263 114.554 -0.011 0.000 2.729 55 T HA 0.170 4.526 4.350 0.010 0.000 0.296 55 T C 0.139 174.764 174.700 -0.125 0.000 0.928 55 T CA -0.078 62.001 62.100 -0.035 0.000 1.045 55 T CB 0.786 69.635 68.868 -0.032 0.000 0.902 55 T HN 0.259 nan 8.240 nan 0.000 0.500 56 E N 3.181 123.327 120.200 -0.090 0.000 2.417 56 E HA 0.109 4.464 4.350 0.010 0.000 0.261 56 E C 0.442 176.969 176.600 -0.121 0.000 1.000 56 E CA -0.003 56.332 56.400 -0.109 0.000 0.919 56 E CB 0.624 30.299 29.700 -0.043 0.000 0.955 56 E HN 0.548 nan 8.360 nan 0.000 0.455 57 I N 1.783 122.256 120.570 -0.161 0.000 4.194 57 I HA 0.266 4.441 4.170 0.010 0.000 0.189 57 I C 0.160 176.185 176.117 -0.152 0.000 1.582 57 I CA -0.092 61.098 61.300 -0.184 0.000 0.876 57 I CB 0.530 38.359 38.000 -0.285 0.000 1.850 57 I HN 0.589 nan 8.210 nan 0.000 0.859 58 D N -2.215 118.084 120.400 -0.168 0.000 3.206 58 D HA 0.131 4.777 4.640 0.010 0.000 0.290 58 D C -0.483 175.736 176.300 -0.134 0.000 1.030 58 D CA 0.237 54.153 54.000 -0.140 0.000 0.721 58 D CB 0.366 41.100 40.800 -0.109 0.000 1.695 58 D HN 0.401 nan 8.370 nan 0.000 0.483 59 S N 0.096 115.719 115.700 -0.128 0.000 1.775 59 S HA 0.330 4.806 4.470 0.010 0.000 0.162 59 S C 0.265 174.788 174.600 -0.129 0.000 0.678 59 S CA 1.213 59.345 58.200 -0.113 0.000 1.725 59 S CB -0.473 62.664 63.200 -0.106 0.000 1.064 59 S HN 1.719 nan 8.310 nan 0.000 0.410 60 L N -0.259 120.853 121.223 -0.184 0.000 4.630 60 L HA 0.341 4.686 4.340 0.010 0.000 0.570 60 L C -2.767 173.835 176.870 -0.447 0.000 0.652 60 L CA 0.066 54.751 54.840 -0.259 0.000 2.305 60 L CB -1.612 40.314 42.059 -0.223 0.000 1.688 60 L HN 0.235 nan 8.230 nan 0.000 0.484 61 P HA 0.322 nan 4.420 nan 0.000 0.273 61 P C -0.027 177.204 177.300 -0.115 0.000 1.250 61 P CA 0.281 63.286 63.100 -0.157 0.000 0.793 61 P CB 0.393 32.045 31.700 -0.079 0.000 1.011 62 N N -0.439 118.299 118.700 0.064 0.000 2.232 62 N HA 0.146 4.892 4.740 0.010 0.000 0.240 62 N C -0.074 175.526 175.510 0.151 0.000 1.307 62 N CA -0.046 53.055 53.050 0.085 0.000 0.859 62 N CB 0.747 39.309 38.487 0.125 0.000 1.260 62 N HN 0.402 nan 8.380 nan 0.000 0.501 63 I N -1.161 119.473 120.570 0.107 0.000 2.793 63 I HA 0.546 4.722 4.170 0.010 0.000 0.313 63 I C -0.872 175.208 176.117 -0.062 0.000 0.998 63 I CA -0.276 61.086 61.300 0.102 0.000 1.140 63 I CB 1.484 39.545 38.000 0.103 0.000 1.327 63 I HN -0.140 nan 8.210 nan 0.000 0.491 64 N N 1.891 120.514 118.700 -0.127 0.000 3.157 64 N HA 0.503 5.249 4.740 0.010 0.000 0.291 64 N C -1.195 174.206 175.510 -0.183 0.000 1.515 64 N CA -0.973 51.911 53.050 -0.276 0.000 0.807 64 N CB 0.774 38.893 38.487 -0.613 0.000 1.672 64 N HN 0.603 nan 8.380 nan 0.000 0.592 65 R N 0.829 121.200 120.500 -0.216 0.000 2.937 65 R HA 0.483 4.829 4.340 0.010 0.000 0.264 65 R C -1.076 175.142 176.300 -0.136 0.000 1.334 65 R CA -0.248 55.785 56.100 -0.112 0.000 1.516 65 R CB -0.755 29.485 30.300 -0.099 0.000 1.187 65 R HN 0.531 nan 8.270 nan 0.000 0.609 66 I N 0.544 121.006 120.570 -0.181 0.000 3.021 66 I HA 0.420 4.595 4.170 0.010 0.000 0.303 66 I C 1.035 177.122 176.117 -0.050 0.000 1.044 66 I CA -0.128 61.093 61.300 -0.132 0.000 1.266 66 I CB 1.484 39.337 38.000 -0.245 0.000 1.447 66 I HN 0.531 nan 8.210 nan 0.000 0.593 67 G N 1.190 109.981 108.800 -0.014 0.000 2.519 67 G HA2 0.444 4.410 3.960 0.010 0.000 0.307 67 G HA3 0.444 4.410 3.960 0.010 0.000 0.307 67 G C 0.304 175.154 174.900 -0.083 0.000 1.266 67 G CA -0.542 44.542 45.100 -0.027 0.000 0.970 67 G HN 0.402 nan 8.290 nan 0.000 0.481 68 V N 1.071 120.926 119.914 -0.099 0.000 3.061 68 V HA -0.166 3.959 4.120 0.010 0.000 0.269 68 V C 1.635 177.627 176.094 -0.171 0.000 1.154 68 V CA 1.584 63.775 62.300 -0.182 0.000 1.168 68 V CB -0.417 31.400 31.823 -0.011 0.000 0.758 68 V HN 0.665 nan 8.190 nan 0.000 0.530 69 N N -0.736 117.922 118.700 -0.070 0.000 2.197 69 N HA 0.112 4.858 4.740 0.010 0.000 0.201 69 N C 1.580 177.074 175.510 -0.026 0.000 1.148 69 N CA 0.003 53.046 53.050 -0.012 0.000 0.883 69 N CB 0.464 38.966 38.487 0.024 0.000 1.012 69 N HN 0.366 nan 8.380 nan 0.000 0.507 70 R N 0.161 120.639 120.500 -0.037 0.000 2.307 70 R HA 0.208 4.554 4.340 0.010 0.000 0.200 70 R C 1.519 177.848 176.300 0.049 0.000 0.893 70 R CA -0.324 55.786 56.100 0.016 0.000 1.042 70 R CB -0.117 30.238 30.300 0.091 0.000 1.059 70 R HN 0.040 nan 8.270 nan 0.000 0.530 71 L N 2.090 123.260 121.223 -0.089 0.000 2.021 71 L HA -0.195 4.151 4.340 0.010 0.000 0.215 71 L C 2.229 179.140 176.870 0.069 0.000 1.074 71 L CA 1.868 56.624 54.840 -0.140 0.000 0.760 71 L CB -0.621 41.066 42.059 -0.621 0.000 0.889 71 L HN 0.065 nan 8.230 nan 0.000 0.433 72 K N -1.111 119.331 120.400 0.071 0.000 2.360 72 K HA -0.159 4.166 4.320 0.010 0.000 0.201 72 K C 1.158 177.949 176.600 0.319 0.000 1.046 72 K CA 1.216 57.687 56.287 0.307 0.000 0.945 72 K CB 0.084 32.690 32.500 0.176 0.000 0.750 72 K HN 0.387 nan 8.250 nan 0.000 0.464 73 D N -0.918 119.617 120.400 0.225 0.000 2.323 73 D HA -0.078 4.567 4.640 0.010 0.000 0.218 73 D C 1.480 177.918 176.300 0.230 0.000 0.973 73 D CA 0.511 54.626 54.000 0.192 0.000 0.890 73 D CB -0.192 40.673 40.800 0.108 0.000 1.011 73 D HN 0.143 nan 8.370 nan 0.000 0.499 74 Y N 1.885 122.282 120.300 0.162 0.000 2.145 74 Y HA -0.144 4.412 4.550 0.009 0.000 0.286 74 Y C 2.175 178.144 175.900 0.114 0.000 1.145 74 Y CA 1.469 59.683 58.100 0.190 0.000 1.148 74 Y CB -0.218 38.399 38.460 0.262 0.000 0.981 74 Y HN -0.116 nan 8.280 nan 0.000 0.507 75 L N 0.039 121.397 121.223 0.224 0.000 2.027 75 L HA -0.214 4.132 4.340 0.010 0.000 0.206 75 L C 2.532 179.281 176.870 -0.202 0.000 1.074 75 L CA 1.701 56.503 54.840 -0.064 0.000 0.745 75 L CB -0.905 41.009 42.059 -0.241 0.000 0.898 75 L HN 0.176 nan 8.230 nan 0.000 0.433 76 K N 0.667 121.126 120.400 0.099 0.000 2.032 76 K HA -0.220 4.106 4.320 0.010 0.000 0.218 76 K C -0.230 176.403 176.600 0.056 0.000 1.054 76 K CA 2.372 58.791 56.287 0.220 0.000 0.941 76 K CB -1.082 31.627 32.500 0.348 0.000 0.720 76 K HN 0.223 nan 8.250 nan 0.000 0.449 77 P HA -0.157 nan 4.420 nan 0.000 0.214 77 P C 1.723 178.967 177.300 -0.094 0.000 1.163 77 P CA 1.352 64.428 63.100 -0.040 0.000 0.883 77 P CB -0.176 31.482 31.700 -0.069 0.000 0.788 78 L N -0.676 120.448 121.223 -0.165 0.000 1.978 78 L HA -0.200 4.146 4.340 0.010 0.000 0.218 78 L C 2.563 179.336 176.870 -0.162 0.000 1.075 78 L CA 1.806 56.517 54.840 -0.214 0.000 0.767 78 L CB -1.574 40.312 42.059 -0.289 0.000 0.890 78 L HN -0.153 nan 8.230 nan 0.000 0.434 79 V N 0.181 119.990 119.914 -0.174 0.000 2.324 79 V HA -0.339 3.787 4.120 0.010 0.000 0.250 79 V C 2.748 178.810 176.094 -0.053 0.000 1.060 79 V CA 1.928 64.145 62.300 -0.138 0.000 1.042 79 V CB -1.179 30.514 31.823 -0.217 0.000 0.650 79 V HN 0.536 nan 8.190 nan 0.000 0.450 80 A N -0.647 122.157 122.820 -0.026 0.000 1.969 80 A HA -0.181 4.145 4.320 0.010 0.000 0.218 80 A C 2.155 179.728 177.584 -0.018 0.000 1.169 80 A CA 1.448 53.487 52.037 0.003 0.000 0.635 80 A CB -0.410 18.601 19.000 0.019 0.000 0.810 80 A HN 0.529 nan 8.150 nan 0.000 0.445 81 K N -0.881 119.491 120.400 -0.047 0.000 2.569 81 K HA 0.149 4.474 4.320 0.010 0.000 0.193 81 K C 0.773 177.345 176.600 -0.048 0.000 1.026 81 K CA 0.459 56.714 56.287 -0.053 0.000 1.093 81 K CB -0.365 32.081 32.500 -0.090 0.000 0.849 81 K HN 0.680 nan 8.250 nan 0.000 0.509 82 G N 1.860 110.635 108.800 -0.041 0.000 2.171 82 G HA2 -0.240 3.726 3.960 0.010 0.000 0.238 82 G HA3 -0.240 3.726 3.960 0.010 0.000 0.238 82 G C -0.272 174.596 174.900 -0.052 0.000 1.039 82 G CA -0.367 44.712 45.100 -0.035 0.000 0.759 82 G HN 0.233 nan 8.290 nan 0.000 0.501 83 L N 0.110 121.287 121.223 -0.077 0.000 2.410 83 L HA 0.602 4.948 4.340 0.010 0.000 0.273 83 L C 1.486 178.320 176.870 -0.060 0.000 1.152 83 L CA -0.130 54.659 54.840 -0.085 0.000 0.855 83 L CB 0.573 42.559 42.059 -0.120 0.000 1.129 83 L HN 0.134 nan 8.230 nan 0.000 0.463 84 R N 1.791 122.260 120.500 -0.053 0.000 2.307 84 R HA 0.315 4.661 4.340 0.010 0.000 0.200 84 R C -0.045 176.247 176.300 -0.014 0.000 0.893 84 R CA 0.254 56.328 56.100 -0.043 0.000 1.042 84 R CB 0.292 30.547 30.300 -0.075 0.000 1.059 84 R HN 0.679 nan 8.270 nan 0.000 0.530 85 S N -0.396 115.300 115.700 -0.006 0.000 2.588 85 S HA 0.574 5.050 4.470 0.010 0.000 0.269 85 S C -1.544 173.082 174.600 0.044 0.000 1.157 85 S CA -0.511 57.716 58.200 0.044 0.000 0.824 85 S CB 1.619 64.835 63.200 0.027 0.000 1.126 85 S HN -0.036 nan 8.310 nan 0.000 0.464 86 V N 0.923 120.863 119.914 0.043 0.000 2.932 86 V HA 0.798 4.923 4.120 0.010 0.000 0.307 86 V C -1.030 175.017 176.094 -0.079 0.000 1.147 86 V CA -0.872 61.427 62.300 -0.002 0.000 0.951 86 V CB 1.440 33.272 31.823 0.016 0.000 1.031 86 V HN 1.049 nan 8.190 nan 0.000 0.426 87 I N 4.499 124.964 120.570 -0.175 0.000 2.359 87 I HA 0.579 4.755 4.170 0.010 0.000 0.284 87 I C -0.578 175.245 176.117 -0.491 0.000 1.018 87 I CA -0.573 60.552 61.300 -0.292 0.000 1.173 87 I CB 0.843 38.673 38.000 -0.283 0.000 1.326 87 I HN 0.746 nan 8.210 nan 0.000 0.462 88 L N 7.395 128.357 121.223 -0.435 0.000 2.367 88 L HA 0.327 4.673 4.340 0.010 0.000 0.275 88 L C -0.993 175.535 176.870 -0.570 0.000 1.129 88 L CA 0.083 54.676 54.840 -0.412 0.000 0.839 88 L CB 0.137 42.037 42.059 -0.265 0.000 1.133 88 L HN 0.509 nan 8.230 nan 0.000 0.453 89 F N 1.029 120.836 119.950 -0.238 0.000 2.500 89 F HA 0.464 4.996 4.527 0.009 0.000 0.349 89 F C 0.813 176.598 175.800 -0.025 0.000 1.127 89 F CA -0.661 57.266 58.000 -0.122 0.000 0.998 89 F CB 1.585 40.462 39.000 -0.204 0.000 1.237 89 F HN 0.461 nan 8.300 nan 0.000 0.439 90 G N 1.558 110.473 108.800 0.192 0.000 2.415 90 G HA2 0.499 4.465 3.960 0.010 0.000 0.269 90 G HA3 0.499 4.465 3.960 0.010 0.000 0.269 90 G C -0.992 173.969 174.900 0.101 0.000 1.209 90 G CA -0.421 44.775 45.100 0.161 0.000 0.835 90 G HN 0.422 nan 8.290 nan 0.000 0.534 91 V N 4.902 124.866 119.914 0.082 0.000 2.320 91 V HA 0.261 4.387 4.120 0.010 0.000 0.268 91 V C -2.099 174.008 176.094 0.021 0.000 1.021 91 V CA -1.370 60.943 62.300 0.021 0.000 0.813 91 V CB 1.644 33.487 31.823 0.034 0.000 1.054 91 V HN 0.685 nan 8.190 nan 0.000 0.444 92 P HA 0.256 nan 4.420 nan 0.000 0.276 92 P C 0.367 177.675 177.300 0.013 0.000 1.264 92 P CA 0.110 63.240 63.100 0.051 0.000 0.769 92 P CB 1.476 33.243 31.700 0.112 0.000 0.840 93 L N 3.020 124.251 121.223 0.012 0.000 2.616 93 L HA 0.225 4.571 4.340 0.010 0.000 0.229 93 L C 1.334 178.206 176.870 0.004 0.000 1.110 93 L CA -0.427 54.412 54.840 -0.001 0.000 0.884 93 L CB 0.080 42.135 42.059 -0.006 0.000 1.115 93 L HN 0.303 nan 8.230 nan 0.000 0.481 94 I N 1.706 122.285 120.570 0.015 0.000 2.880 94 I HA -0.086 4.090 4.170 0.010 0.000 0.296 94 I C -0.994 175.128 176.117 0.009 0.000 1.220 94 I CA -0.741 60.568 61.300 0.015 0.000 1.435 94 I CB 0.599 38.612 38.000 0.023 0.000 1.339 94 I HN -0.076 nan 8.210 nan 0.000 0.583 95 P HA -0.011 nan 4.420 nan 0.000 0.236 95 P C 0.289 177.590 177.300 0.002 0.000 1.172 95 P CA 0.566 63.667 63.100 0.001 0.000 0.759 95 P CB 0.221 31.921 31.700 0.000 0.000 0.843 96 G N -0.949 107.855 108.800 0.007 0.000 4.079 96 G HA2 0.280 4.246 3.960 0.010 0.000 0.271 96 G HA3 0.280 4.246 3.960 0.010 0.000 0.271 96 G C 0.314 175.222 174.900 0.013 0.000 1.144 96 G CA -0.052 45.052 45.100 0.007 0.000 0.700 96 G HN 0.140 nan 8.290 nan 0.000 0.500 97 T N -3.067 111.498 114.554 0.019 0.000 2.986 97 T HA 0.335 4.691 4.350 0.010 0.000 0.264 97 T C 0.730 175.455 174.700 0.042 0.000 0.964 97 T CA -0.031 62.090 62.100 0.035 0.000 0.895 97 T CB 0.542 69.444 68.868 0.057 0.000 1.163 97 T HN 0.207 nan 8.240 nan 0.000 0.517 98 K N 1.887 122.299 120.400 0.020 0.000 2.090 98 K HA 0.625 4.950 4.320 0.010 0.000 0.250 98 K C -0.589 175.997 176.600 -0.023 0.000 1.004 98 K CA -0.291 56.000 56.287 0.006 0.000 0.919 98 K CB 0.804 33.286 32.500 -0.030 0.000 1.045 98 K HN 0.579 nan 8.250 nan 0.000 0.471 99 D N -1.689 118.677 120.400 -0.057 0.000 2.918 99 D HA 0.057 4.703 4.640 0.010 0.000 0.342 99 D C -2.624 173.625 176.300 -0.086 0.000 1.403 99 D CA -0.939 53.026 54.000 -0.058 0.000 0.776 99 D CB 0.272 41.063 40.800 -0.015 0.000 1.365 99 D HN 0.156 nan 8.370 nan 0.000 0.468 100 P HA 0.117 nan 4.420 nan 0.000 0.244 100 P C 0.727 178.086 177.300 0.099 0.000 1.211 100 P CA 0.761 63.919 63.100 0.096 0.000 0.760 100 P CB -0.003 31.758 31.700 0.101 0.000 0.961 101 V N -6.745 113.193 119.914 0.040 0.000 3.663 101 V HA 0.516 4.641 4.120 0.010 0.000 0.353 101 V C 0.987 177.090 176.094 0.013 0.000 1.551 101 V CA -0.068 62.253 62.300 0.034 0.000 1.331 101 V CB -0.534 31.298 31.823 0.015 0.000 1.059 101 V HN 0.124 nan 8.190 nan 0.000 0.502 102 G N 1.834 110.645 108.800 0.018 0.000 2.422 102 G HA2 -0.324 3.641 3.960 0.010 0.000 0.301 102 G HA3 -0.324 3.641 3.960 0.010 0.000 0.301 102 G C 0.654 175.535 174.900 -0.032 0.000 0.981 102 G CA 1.312 46.435 45.100 0.039 0.000 0.994 102 G HN 0.699 nan 8.290 nan 0.000 0.514 103 T N 0.131 114.668 114.554 -0.027 0.000 2.699 103 T HA -0.055 4.301 4.350 0.010 0.000 0.268 103 T C 2.657 177.311 174.700 -0.077 0.000 1.036 103 T CA 2.027 64.099 62.100 -0.048 0.000 1.147 103 T CB -0.205 68.648 68.868 -0.024 0.000 0.862 103 T HN 1.250 nan 8.240 nan 0.000 0.446 104 A N 1.009 123.796 122.820 -0.055 0.000 2.248 104 A HA 0.437 4.763 4.320 0.010 0.000 0.210 104 A C 2.449 179.898 177.584 -0.225 0.000 1.174 104 A CA 1.161 53.161 52.037 -0.062 0.000 0.750 104 A CB -0.869 18.153 19.000 0.035 0.000 0.780 104 A HN 0.506 nan 8.150 nan 0.000 0.478 105 A N 1.649 124.209 122.820 -0.433 0.000 1.841 105 A HA -0.206 4.120 4.320 0.010 0.000 0.216 105 A C 1.506 178.841 177.584 -0.414 0.000 1.199 105 A CA 1.831 53.345 52.037 -0.873 0.000 0.621 105 A CB -0.747 17.860 19.000 -0.653 0.000 0.835 105 A HN 0.599 nan 8.150 nan 0.000 0.445 106 D N -0.067 120.195 120.400 -0.230 0.000 2.319 106 D HA 0.125 4.770 4.640 0.010 0.000 0.230 106 D C -0.083 176.208 176.300 -0.016 0.000 1.094 106 D CA 0.093 54.049 54.000 -0.073 0.000 0.856 106 D CB -0.587 40.121 40.800 -0.153 0.000 0.915 106 D HN 0.292 nan 8.370 nan 0.000 0.517 107 D N 1.492 121.864 120.400 -0.048 0.000 2.554 107 D HA -0.056 4.590 4.640 0.010 0.000 0.251 107 D C -1.247 175.061 176.300 0.012 0.000 1.213 107 D CA -1.322 52.667 54.000 -0.018 0.000 0.900 107 D CB 1.070 41.861 40.800 -0.015 0.000 1.135 107 D HN 0.002 nan 8.370 nan 0.000 0.522 108 P HA -0.099 nan 4.420 nan 0.000 0.220 108 P C 0.110 177.424 177.300 0.023 0.000 1.144 108 P CA 1.061 64.172 63.100 0.019 0.000 0.800 108 P CB 0.235 31.941 31.700 0.011 0.000 0.772 109 A N -0.668 122.165 122.820 0.023 0.000 2.842 109 A HA 0.558 4.884 4.320 0.010 0.000 0.298 109 A C 0.872 178.478 177.584 0.037 0.000 1.293 109 A CA -0.195 51.860 52.037 0.029 0.000 0.959 109 A CB -0.574 18.442 19.000 0.026 0.000 1.119 109 A HN 0.211 nan 8.150 nan 0.000 0.564 110 G N -0.508 108.316 108.800 0.039 0.000 2.471 110 G HA2 0.527 4.493 3.960 0.010 0.000 0.332 110 G HA3 0.527 4.493 3.960 0.010 0.000 0.332 110 G C -1.596 173.335 174.900 0.053 0.000 1.176 110 G CA -1.617 43.516 45.100 0.056 0.000 0.949 110 G HN 0.024 nan 8.290 nan 0.000 0.488 111 P HA -0.162 nan 4.420 nan 0.000 0.215 111 P C 2.110 179.419 177.300 0.015 0.000 1.163 111 P CA 0.805 63.935 63.100 0.049 0.000 0.894 111 P CB 0.087 31.832 31.700 0.074 0.000 0.791 112 V N -0.286 119.632 119.914 0.007 0.000 2.261 112 V HA -0.214 3.912 4.120 0.010 0.000 0.246 112 V C 2.456 178.461 176.094 -0.148 0.000 1.047 112 V CA 1.700 63.936 62.300 -0.107 0.000 1.015 112 V CB -1.036 30.672 31.823 -0.192 0.000 0.642 112 V HN 0.037 nan 8.190 nan 0.000 0.446 113 I N -0.451 120.061 120.570 -0.098 0.000 2.546 113 I HA -0.148 4.028 4.170 0.010 0.000 0.255 113 I C 1.993 178.107 176.117 -0.004 0.000 1.163 113 I CA 0.989 62.252 61.300 -0.062 0.000 1.457 113 I CB -0.367 37.635 38.000 0.004 0.000 1.092 113 I HN 0.366 nan 8.210 nan 0.000 0.434 114 Q N 0.557 120.370 119.800 0.022 0.000 2.280 114 Q HA 0.130 4.476 4.340 0.010 0.000 0.202 114 Q C 1.629 177.690 176.000 0.103 0.000 0.903 114 Q CA 0.383 56.228 55.803 0.069 0.000 0.948 114 Q CB 0.799 29.577 28.738 0.068 0.000 1.058 114 Q HN 0.537 nan 8.270 nan 0.000 0.493 115 G N -0.322 108.510 108.800 0.053 0.000 2.739 115 G HA2 0.062 4.028 3.960 0.010 0.000 0.200 115 G HA3 0.062 4.028 3.960 0.010 0.000 0.200 115 G C 1.341 176.291 174.900 0.084 0.000 1.069 115 G CA -0.152 44.979 45.100 0.051 0.000 0.768 115 G HN 0.202 nan 8.290 nan 0.000 0.565 116 I N 0.540 121.117 120.570 0.012 0.000 2.676 116 I HA 0.001 4.176 4.170 0.010 0.000 0.259 116 I C 2.454 178.595 176.117 0.041 0.000 1.194 116 I CA 0.820 62.111 61.300 -0.014 0.000 1.473 116 I CB 0.148 38.084 38.000 -0.106 0.000 1.096 116 I HN 0.029 nan 8.210 nan 0.000 0.443 117 K N -0.199 120.250 120.400 0.080 0.000 2.284 117 K HA -0.012 4.314 4.320 0.010 0.000 0.198 117 K C 1.960 178.650 176.600 0.150 0.000 1.048 117 K CA 0.691 57.026 56.287 0.079 0.000 0.987 117 K CB 0.029 32.564 32.500 0.058 0.000 0.800 117 K HN 0.127 nan 8.250 nan 0.000 0.486 118 F N 2.282 122.287 119.950 0.093 0.000 2.113 118 F HA -0.105 4.428 4.527 0.009 0.000 0.297 118 F C 1.907 177.849 175.800 0.237 0.000 1.103 118 F CA 1.160 59.266 58.000 0.177 0.000 1.248 118 F CB -0.173 38.899 39.000 0.120 0.000 0.999 118 F HN -0.177 nan 8.300 nan 0.000 0.475 119 I N 0.161 121.058 120.570 0.546 0.000 2.142 119 I HA -0.286 3.890 4.170 0.010 0.000 0.240 119 I C 2.282 178.584 176.117 0.309 0.000 1.078 119 I CA 1.104 62.699 61.300 0.492 0.000 1.343 119 I CB -0.576 37.634 38.000 0.349 0.000 1.046 119 I HN -0.035 nan 8.210 nan 0.000 0.405 120 R N 0.617 121.224 120.500 0.178 0.000 2.316 120 R HA -0.179 4.167 4.340 0.010 0.000 0.232 120 R C 1.781 178.101 176.300 0.034 0.000 1.137 120 R CA 1.056 57.213 56.100 0.094 0.000 1.012 120 R CB -0.486 29.825 30.300 0.018 0.000 0.859 120 R HN 0.606 nan 8.270 nan 0.000 0.474 121 E N -0.929 119.268 120.200 -0.006 0.000 2.357 121 E HA -0.009 4.347 4.350 0.010 0.000 0.202 121 E C 0.950 177.343 176.600 -0.345 0.000 0.855 121 E CA 0.005 56.284 56.400 -0.202 0.000 1.048 121 E CB 0.144 29.655 29.700 -0.316 0.000 1.037 121 E HN 0.204 nan 8.360 nan 0.000 0.499 122 Y N -0.841 119.307 120.300 -0.253 0.000 2.519 122 Y HA 0.100 4.656 4.550 0.009 0.000 0.287 122 Y C 0.159 175.701 175.900 -0.597 0.000 1.128 122 Y CA 0.644 58.462 58.100 -0.470 0.000 1.282 122 Y CB 0.487 38.572 38.460 -0.625 0.000 1.027 122 Y HN -0.033 nan 8.280 nan 0.000 0.551 123 F N -0.430 119.637 119.950 0.195 0.000 2.872 123 F HA 0.337 4.870 4.527 0.010 0.000 0.363 123 F C -2.228 173.640 175.800 0.112 0.000 1.357 123 F CA -2.647 55.444 58.000 0.153 0.000 1.174 123 F CB 0.836 39.948 39.000 0.186 0.000 1.860 123 F HN -0.201 nan 8.300 nan 0.000 0.615 124 P HA -0.066 nan 4.420 nan 0.000 0.239 124 P C 0.603 177.991 177.300 0.147 0.000 1.184 124 P CA 1.077 64.263 63.100 0.144 0.000 0.760 124 P CB 0.278 32.019 31.700 0.069 0.000 0.884 125 E N -0.522 119.776 120.200 0.163 0.000 2.076 125 E HA -0.013 4.342 4.350 0.010 0.000 0.190 125 E C 0.820 177.476 176.600 0.094 0.000 0.979 125 E CA -0.110 56.358 56.400 0.113 0.000 0.807 125 E CB -0.779 28.986 29.700 0.108 0.000 0.761 125 E HN 0.080 nan 8.360 nan 0.000 0.454 126 L N 0.895 122.194 121.223 0.127 0.000 2.517 126 L HA -0.073 4.273 4.340 0.010 0.000 0.294 126 L C -0.454 176.467 176.870 0.084 0.000 1.264 126 L CA 0.775 55.675 54.840 0.101 0.000 0.839 126 L CB 0.065 42.197 42.059 0.121 0.000 1.098 126 L HN 0.121 nan 8.230 nan 0.000 0.525 127 Y N 3.420 123.665 120.300 -0.092 0.000 2.328 127 Y HA 0.574 5.130 4.550 0.010 0.000 0.336 127 Y C -0.487 175.424 175.900 0.019 0.000 0.960 127 Y CA -0.808 57.154 58.100 -0.230 0.000 1.134 127 Y CB 0.941 39.239 38.460 -0.271 0.000 1.166 127 Y HN 0.434 nan 8.280 nan 0.000 0.464 128 I N 7.769 128.358 120.570 0.033 0.000 2.321 128 I HA 0.335 4.510 4.170 0.010 0.000 0.291 128 I C -0.656 175.405 176.117 -0.093 0.000 0.998 128 I CA -0.128 61.184 61.300 0.021 0.000 1.227 128 I CB 0.926 38.933 38.000 0.012 0.000 1.368 128 I HN 0.481 nan 8.210 nan 0.000 0.466 129 I N 5.706 126.257 120.570 -0.032 0.000 2.378 129 I HA 0.375 4.551 4.170 0.010 0.000 0.291 129 I C -0.771 175.285 176.117 -0.101 0.000 0.992 129 I CA -0.436 60.855 61.300 -0.015 0.000 1.154 129 I CB 1.478 39.492 38.000 0.023 0.000 1.315 129 I HN 0.509 nan 8.210 nan 0.000 0.448 130 C N 4.196 123.456 119.300 -0.068 0.000 2.345 130 C HA 0.277 4.743 4.460 0.010 0.000 0.323 130 C C 0.196 175.160 174.990 -0.043 0.000 1.276 130 C CA -0.601 58.336 59.018 -0.135 0.000 1.543 130 C CB 0.817 28.453 27.740 -0.172 0.000 2.211 130 C HN 0.690 nan 8.230 nan 0.000 0.493 131 D N 1.716 121.994 120.400 -0.203 0.000 2.424 131 D HA 0.282 4.928 4.640 0.010 0.000 0.244 131 D C -0.502 175.874 176.300 0.126 0.000 1.134 131 D CA 0.270 54.237 54.000 -0.055 0.000 0.881 131 D CB 0.829 41.496 40.800 -0.222 0.000 1.191 131 D HN 0.317 nan 8.370 nan 0.000 0.445 132 V N 4.785 124.770 119.914 0.119 0.000 2.284 132 V HA 0.325 4.451 4.120 0.010 0.000 0.274 132 V C -0.349 175.771 176.094 0.043 0.000 1.023 132 V CA -0.652 61.718 62.300 0.117 0.000 0.808 132 V CB 0.578 32.431 31.823 0.050 0.000 1.035 132 V HN 0.729 nan 8.190 nan 0.000 0.445 133 C N 4.517 123.882 119.300 0.109 0.000 3.086 133 C HA 0.525 4.990 4.460 0.010 0.000 0.311 133 C C 0.941 176.045 174.990 0.190 0.000 1.260 133 C CA -0.477 58.588 59.018 0.078 0.000 1.426 133 C CB 2.196 29.946 27.740 0.016 0.000 1.826 133 C HN 0.847 nan 8.230 nan 0.000 0.474 134 L N 2.933 124.239 121.223 0.138 0.000 2.607 134 L HA 0.080 4.426 4.340 0.010 0.000 0.228 134 L C 2.172 179.136 176.870 0.157 0.000 1.123 134 L CA 0.179 55.143 54.840 0.207 0.000 0.890 134 L CB -0.619 41.511 42.059 0.118 0.000 1.103 134 L HN 0.975 nan 8.230 nan 0.000 0.468 135 C N 0.197 119.548 119.300 0.085 0.000 2.359 135 C HA -0.213 4.253 4.460 0.010 0.000 0.277 135 C C 2.069 177.028 174.990 -0.052 0.000 1.192 135 C CA 1.086 60.118 59.018 0.023 0.000 1.759 135 C CB -1.218 26.515 27.740 -0.011 0.000 2.038 135 C HN 0.551 nan 8.230 nan 0.000 0.448 136 E N -0.049 120.044 120.200 -0.179 0.000 2.502 136 E HA 0.045 4.401 4.350 0.010 0.000 0.194 136 E C 0.621 176.931 176.600 -0.483 0.000 1.062 136 E CA 0.560 56.744 56.400 -0.359 0.000 0.867 136 E CB -0.236 29.202 29.700 -0.436 0.000 0.888 136 E HN 0.923 nan 8.360 nan 0.000 0.510 137 Y N -0.163 120.132 120.300 -0.008 0.000 2.588 137 Y HA 0.170 4.726 4.550 0.009 0.000 0.247 137 Y C 0.473 176.329 175.900 -0.075 0.000 1.157 137 Y CA -0.544 57.542 58.100 -0.023 0.000 1.215 137 Y CB 0.524 38.985 38.460 0.002 0.000 1.245 137 Y HN -0.095 nan 8.280 nan 0.000 0.534 138 T N -2.883 111.655 114.554 -0.027 0.000 2.855 138 T HA 0.296 4.652 4.350 0.010 0.000 0.281 138 T C 1.192 175.701 174.700 -0.318 0.000 1.007 138 T CA -0.117 61.845 62.100 -0.230 0.000 1.009 138 T CB 1.950 70.611 68.868 -0.345 0.000 0.983 138 T HN 0.169 nan 8.240 nan 0.000 0.455 139 S N 1.579 117.046 115.700 -0.389 0.000 2.359 139 S HA -0.272 4.204 4.470 0.010 0.000 0.224 139 S C 1.874 176.342 174.600 -0.221 0.000 1.035 139 S CA 1.417 59.472 58.200 -0.242 0.000 1.018 139 S CB -1.160 61.948 63.200 -0.154 0.000 0.876 139 S HN 0.951 nan 8.310 nan 0.000 0.448 140 H N 0.936 119.980 119.070 -0.045 0.000 2.423 140 H HA 0.217 4.778 4.556 0.009 0.000 0.297 140 H C 1.964 177.198 175.328 -0.157 0.000 1.075 140 H CA 0.723 56.703 56.048 -0.112 0.000 1.342 140 H CB -0.945 28.746 29.762 -0.118 0.000 1.395 140 H HN 0.662 nan 8.280 nan 0.000 0.530 141 G N 0.753 109.501 108.800 -0.086 0.000 2.157 141 G HA2 -0.269 3.697 3.960 0.010 0.000 0.239 141 G HA3 -0.269 3.697 3.960 0.010 0.000 0.239 141 G C -0.194 174.769 174.900 0.105 0.000 0.982 141 G CA 0.286 45.366 45.100 -0.033 0.000 0.650 141 G HN 0.666 nan 8.290 nan 0.000 0.527 142 H N -0.839 118.396 119.070 0.275 0.000 2.615 142 H HA 0.358 4.920 4.556 0.010 0.000 0.363 142 H C 0.607 176.013 175.328 0.129 0.000 1.148 142 H CA -0.112 56.044 56.048 0.181 0.000 1.401 142 H CB 0.733 30.571 29.762 0.127 0.000 1.461 142 H HN 0.238 nan 8.280 nan 0.000 0.588 143 C N 4.170 123.585 119.300 0.192 0.000 2.756 143 C HA 0.473 4.939 4.460 0.010 0.000 0.504 143 C C 0.917 175.934 174.990 0.044 0.000 1.028 143 C CA 0.295 59.358 59.018 0.075 0.000 1.167 143 C CB -2.118 25.626 27.740 0.006 0.000 1.444 143 C HN 0.929 nan 8.230 nan 0.000 0.577 144 G N 0.571 109.421 108.800 0.084 0.000 2.369 144 G HA2 0.230 4.196 3.960 0.010 0.000 0.307 144 G HA3 0.230 4.196 3.960 0.010 0.000 0.307 144 G C -1.497 173.447 174.900 0.075 0.000 1.327 144 G CA -0.723 44.398 45.100 0.036 0.000 0.963 144 G HN 0.175 nan 8.290 nan 0.000 0.590 145 V N 1.945 121.862 119.914 0.004 0.000 2.320 145 V HA 0.385 4.511 4.120 0.010 0.000 0.265 145 V C 1.035 177.062 176.094 -0.112 0.000 1.048 145 V CA -0.469 61.830 62.300 -0.001 0.000 0.865 145 V CB 0.381 32.190 31.823 -0.023 0.000 1.043 145 V HN 0.607 nan 8.190 nan 0.000 0.474 146 L N 4.958 126.106 121.223 -0.124 0.000 2.482 146 L HA 0.235 4.581 4.340 0.010 0.000 0.273 146 L C 0.065 176.880 176.870 -0.091 0.000 1.228 146 L CA 0.036 54.785 54.840 -0.151 0.000 0.827 146 L CB -0.075 41.841 42.059 -0.239 0.000 1.099 146 L HN 0.408 nan 8.230 nan 0.000 0.494 147 Y N -0.651 119.623 120.300 -0.044 0.000 2.612 147 Y HA 0.200 4.756 4.550 0.009 0.000 0.334 147 Y C 0.510 176.393 175.900 -0.027 0.000 1.227 147 Y CA -1.325 56.759 58.100 -0.026 0.000 1.356 147 Y CB 0.558 39.004 38.460 -0.022 0.000 1.534 147 Y HN 0.485 nan 8.280 nan 0.000 0.576 148 D N 1.898 122.405 120.400 0.179 0.000 2.363 148 D HA -0.030 4.616 4.640 0.010 0.000 0.263 148 D C -0.705 175.620 176.300 0.043 0.000 1.258 148 D CA 0.569 54.610 54.000 0.069 0.000 0.907 148 D CB 0.189 41.005 40.800 0.027 0.000 1.107 148 D HN 0.448 nan 8.370 nan 0.000 0.495 149 D N 2.123 122.545 120.400 0.036 0.000 2.813 149 D HA -0.185 4.460 4.640 0.010 0.000 0.218 149 D C 0.549 176.865 176.300 0.026 0.000 1.240 149 D CA 1.210 55.225 54.000 0.025 0.000 0.644 149 D CB -0.536 40.274 40.800 0.016 0.000 0.966 149 D HN 0.676 nan 8.370 nan 0.000 0.398 150 G N -1.632 107.193 108.800 0.041 0.000 2.510 150 G HA2 0.430 4.396 3.960 0.010 0.000 0.277 150 G HA3 0.430 4.396 3.960 0.010 0.000 0.277 150 G C -0.264 174.662 174.900 0.043 0.000 1.223 150 G CA -0.046 45.077 45.100 0.039 0.000 0.887 150 G HN 0.101 nan 8.290 nan 0.000 0.485 151 T N 0.636 115.208 114.554 0.031 0.000 2.709 151 T HA 0.180 4.536 4.350 0.010 0.000 0.345 151 T C 0.754 175.455 174.700 0.001 0.000 1.086 151 T CA 0.432 62.527 62.100 -0.008 0.000 1.084 151 T CB 0.236 69.100 68.868 -0.008 0.000 1.000 151 T HN 0.381 nan 8.240 nan 0.000 0.549 152 I N 2.537 123.072 120.570 -0.059 0.000 2.533 152 I HA 0.037 4.212 4.170 0.010 0.000 0.284 152 I C 1.021 177.043 176.117 -0.159 0.000 1.109 152 I CA -0.179 61.074 61.300 -0.080 0.000 1.412 152 I CB 0.276 38.289 38.000 0.022 0.000 1.396 152 I HN 0.504 nan 8.210 nan 0.000 0.543 153 N N 7.512 125.965 118.700 -0.412 0.000 2.968 153 N HA 0.062 4.808 4.740 0.010 0.000 0.271 153 N C 1.128 176.435 175.510 -0.340 0.000 1.174 153 N CA 0.040 52.620 53.050 -0.784 0.000 1.096 153 N CB 0.108 37.926 38.487 -1.116 0.000 1.403 153 N HN 0.565 nan 8.380 nan 0.000 0.522 154 R N 1.841 122.241 120.500 -0.167 0.000 2.407 154 R HA -0.328 4.017 4.340 0.010 0.000 0.206 154 R C 1.261 177.493 176.300 -0.115 0.000 1.053 154 R CA 2.517 58.559 56.100 -0.098 0.000 0.762 154 R CB -0.756 29.528 30.300 -0.026 0.000 0.894 154 R HN 0.736 nan 8.270 nan 0.000 0.388 155 E N -0.241 119.908 120.200 -0.086 0.000 2.136 155 E HA -0.325 4.031 4.350 0.010 0.000 0.208 155 E C 2.176 178.728 176.600 -0.080 0.000 1.035 155 E CA 2.261 58.619 56.400 -0.069 0.000 0.838 155 E CB -0.143 29.535 29.700 -0.037 0.000 0.748 155 E HN 0.286 nan 8.360 nan 0.000 0.459 156 R N 0.266 120.704 120.500 -0.104 0.000 2.062 156 R HA -0.076 4.270 4.340 0.010 0.000 0.231 156 R C 2.512 178.759 176.300 -0.088 0.000 1.136 156 R CA 2.143 58.187 56.100 -0.094 0.000 0.948 156 R CB -0.423 29.805 30.300 -0.120 0.000 0.845 156 R HN 0.074 nan 8.270 nan 0.000 0.430 157 S N -0.397 115.240 115.700 -0.105 0.000 2.383 157 S HA -0.141 4.335 4.470 0.010 0.000 0.229 157 S C 1.996 176.544 174.600 -0.086 0.000 1.030 157 S CA 1.431 59.581 58.200 -0.083 0.000 1.002 157 S CB -0.371 62.776 63.200 -0.087 0.000 0.829 157 S HN 0.138 nan 8.310 nan 0.000 0.467 158 V N 1.266 121.122 119.914 -0.097 0.000 2.379 158 V HA -0.096 4.030 4.120 0.010 0.000 0.245 158 V C 2.630 178.675 176.094 -0.081 0.000 1.044 158 V CA 1.785 64.028 62.300 -0.095 0.000 1.036 158 V CB -0.809 30.956 31.823 -0.097 0.000 0.664 158 V HN 0.559 nan 8.190 nan 0.000 0.453 159 S N -0.292 115.364 115.700 -0.073 0.000 2.399 159 S HA -0.245 4.231 4.470 0.010 0.000 0.231 159 S C 2.145 176.702 174.600 -0.070 0.000 1.022 159 S CA 1.976 60.137 58.200 -0.064 0.000 0.983 159 S CB -0.209 62.958 63.200 -0.054 0.000 0.803 159 S HN 0.532 nan 8.310 nan 0.000 0.480 160 R N 0.658 121.114 120.500 -0.073 0.000 2.100 160 R HA 0.259 4.605 4.340 0.010 0.000 0.220 160 R C 2.155 178.394 176.300 -0.101 0.000 1.091 160 R CA 1.105 57.158 56.100 -0.078 0.000 0.986 160 R CB -0.714 29.549 30.300 -0.062 0.000 0.888 160 R HN 0.432 nan 8.270 nan 0.000 0.444 161 L N 0.011 121.176 121.223 -0.097 0.000 1.994 161 L HA -0.070 4.276 4.340 0.010 0.000 0.208 161 L C 2.423 179.213 176.870 -0.133 0.000 1.071 161 L CA 1.481 56.253 54.840 -0.113 0.000 0.745 161 L CB -0.648 41.355 42.059 -0.094 0.000 0.892 161 L HN 0.356 nan 8.230 nan 0.000 0.431 162 A N -0.161 122.594 122.820 -0.109 0.000 1.986 162 A HA -0.239 4.087 4.320 0.010 0.000 0.220 162 A C 2.472 179.981 177.584 -0.125 0.000 1.171 162 A CA 1.816 53.791 52.037 -0.104 0.000 0.640 162 A CB -0.694 18.257 19.000 -0.080 0.000 0.811 162 A HN 0.469 nan 8.150 nan 0.000 0.451 163 A N -0.452 122.291 122.820 -0.129 0.000 1.851 163 A HA -0.050 4.276 4.320 0.010 0.000 0.216 163 A C 2.235 179.698 177.584 -0.202 0.000 1.195 163 A CA 1.993 53.948 52.037 -0.137 0.000 0.622 163 A CB -1.100 17.829 19.000 -0.119 0.000 0.831 163 A HN 0.482 nan 8.150 nan 0.000 0.444 164 V N 0.004 119.750 119.914 -0.280 0.000 2.343 164 V HA -0.241 3.885 4.120 0.010 0.000 0.247 164 V C 3.053 178.742 176.094 -0.676 0.000 1.051 164 V CA 1.926 63.925 62.300 -0.501 0.000 1.036 164 V CB -1.486 30.005 31.823 -0.555 0.000 0.654 164 V HN 0.633 nan 8.190 nan 0.000 0.451 165 A N 0.236 122.796 122.820 -0.435 0.000 1.892 165 A HA -0.191 4.134 4.320 0.010 0.000 0.218 165 A C 2.342 179.827 177.584 -0.166 0.000 1.188 165 A CA 2.443 54.314 52.037 -0.277 0.000 0.631 165 A CB -0.765 18.151 19.000 -0.140 0.000 0.822 165 A HN 0.398 nan 8.150 nan 0.000 0.447 166 V N 0.590 120.416 119.914 -0.147 0.000 2.548 166 V HA -0.175 3.951 4.120 0.010 0.000 0.249 166 V C 2.102 178.152 176.094 -0.072 0.000 1.055 166 V CA 1.727 63.974 62.300 -0.088 0.000 1.065 166 V CB -1.019 30.757 31.823 -0.078 0.000 0.681 166 V HN 0.506 nan 8.190 nan 0.000 0.462 167 N N -0.204 118.425 118.700 -0.118 0.000 2.188 167 N HA -0.146 4.600 4.740 0.010 0.000 0.184 167 N C 1.783 177.339 175.510 0.077 0.000 1.018 167 N CA 1.392 54.409 53.050 -0.056 0.000 0.858 167 N CB -0.396 38.028 38.487 -0.105 0.000 0.989 167 N HN 0.428 nan 8.380 nan 0.000 0.426 168 Y N 1.365 121.625 120.300 -0.068 0.000 2.114 168 Y HA -0.026 4.529 4.550 0.009 0.000 0.284 168 Y C 2.494 178.344 175.900 -0.083 0.000 1.143 168 Y CA 0.472 58.530 58.100 -0.071 0.000 1.135 168 Y CB -1.198 37.222 38.460 -0.066 0.000 0.980 168 Y HN 0.011 nan 8.280 nan 0.000 0.499 169 A N -0.165 122.714 122.820 0.098 0.000 2.024 169 A HA -0.211 4.115 4.320 0.010 0.000 0.220 169 A C 2.257 179.822 177.584 -0.032 0.000 1.164 169 A CA 1.777 53.813 52.037 -0.002 0.000 0.643 169 A CB -0.577 18.412 19.000 -0.019 0.000 0.806 169 A HN 0.415 nan 8.150 nan 0.000 0.451 170 K N -0.700 119.693 120.400 -0.013 0.000 2.228 170 K HA 0.121 4.447 4.320 0.010 0.000 0.202 170 K C 2.040 178.627 176.600 -0.022 0.000 1.051 170 K CA 0.752 57.025 56.287 -0.023 0.000 0.960 170 K CB -0.137 32.353 32.500 -0.017 0.000 0.743 170 K HN 0.439 nan 8.250 nan 0.000 0.458 171 A N -0.018 122.798 122.820 -0.007 0.000 2.067 171 A HA 0.107 4.432 4.320 0.010 0.000 0.217 171 A C 1.443 178.993 177.584 -0.056 0.000 1.156 171 A CA 1.338 53.366 52.037 -0.015 0.000 0.683 171 A CB -0.069 18.937 19.000 0.010 0.000 0.808 171 A HN 0.404 nan 8.150 nan 0.000 0.455 172 G N -2.808 105.935 108.800 -0.095 0.000 2.198 172 G HA2 0.259 4.225 3.960 0.010 0.000 0.156 172 G HA3 0.259 4.225 3.960 0.010 0.000 0.156 172 G C 0.263 174.973 174.900 -0.317 0.000 1.012 172 G CA 0.019 45.016 45.100 -0.173 0.000 0.692 172 G HN 1.335 nan 8.290 nan 0.000 0.492 173 A N -0.027 122.646 122.820 -0.245 0.000 2.401 173 A HA 0.664 4.990 4.320 0.010 0.000 0.259 173 A C 0.947 178.318 177.584 -0.354 0.000 1.103 173 A CA 0.771 52.632 52.037 -0.293 0.000 0.789 173 A CB 0.192 19.105 19.000 -0.144 0.000 1.035 173 A HN 0.512 nan 8.150 nan 0.000 0.491 174 H N 0.751 119.657 119.070 -0.272 0.000 2.403 174 H HA 0.103 4.665 4.556 0.009 0.000 0.298 174 H C 0.755 175.970 175.328 -0.188 0.000 1.059 174 H CA 1.529 57.367 56.048 -0.351 0.000 1.363 174 H CB 0.195 29.419 29.762 -0.896 0.000 1.410 174 H HN 0.675 nan 8.280 nan 0.000 0.528 175 C N 0.963 120.240 119.300 -0.038 0.000 2.712 175 C HA 0.682 5.148 4.460 0.010 0.000 0.308 175 C C -0.913 174.149 174.990 0.120 0.000 1.201 175 C CA -0.721 58.385 59.018 0.146 0.000 1.554 175 C CB 0.838 28.752 27.740 0.290 0.000 2.117 175 C HN 0.261 nan 8.230 nan 0.000 0.480 176 V N 3.178 123.190 119.914 0.164 0.000 2.443 176 V HA 0.870 4.996 4.120 0.010 0.000 0.293 176 V C -0.057 176.143 176.094 0.176 0.000 1.021 176 V CA -0.162 62.230 62.300 0.153 0.000 0.848 176 V CB 0.901 32.796 31.823 0.119 0.000 0.998 176 V HN 1.461 nan 8.190 nan 0.000 0.424 177 A N 7.097 130.041 122.820 0.208 0.000 2.322 177 A HA 0.851 5.176 4.320 0.010 0.000 0.327 177 A C -2.636 175.156 177.584 0.347 0.000 1.394 177 A CA -1.747 50.485 52.037 0.325 0.000 0.921 177 A CB 0.658 19.896 19.000 0.397 0.000 1.153 177 A HN 0.720 nan 8.150 nan 0.000 0.523 178 P HA 0.114 nan 4.420 nan 0.000 0.275 178 P C 0.209 177.477 177.300 -0.052 0.000 1.276 178 P CA 0.227 63.371 63.100 0.073 0.000 0.782 178 P CB 0.990 32.714 31.700 0.040 0.000 0.851 179 S N 1.730 117.206 115.700 -0.375 0.000 2.979 179 S HA 0.143 4.619 4.470 0.010 0.000 0.210 179 S C 0.624 175.022 174.600 -0.337 0.000 1.364 179 S CA -0.529 57.220 58.200 -0.753 0.000 1.208 179 S CB -0.545 61.968 63.200 -1.144 0.000 1.167 179 S HN 0.433 nan 8.310 nan 0.000 0.519 180 D N 1.238 121.518 120.400 -0.200 0.000 2.735 180 D HA 0.044 4.690 4.640 0.010 0.000 0.267 180 D C 0.900 177.111 176.300 -0.150 0.000 1.081 180 D CA 0.119 54.026 54.000 -0.154 0.000 0.980 180 D CB -0.231 40.487 40.800 -0.135 0.000 1.129 180 D HN 0.375 nan 8.370 nan 0.000 0.459 181 M N -0.272 119.236 119.600 -0.153 0.000 3.046 181 M HA -0.104 4.382 4.480 0.010 0.000 0.221 181 M C -0.582 175.528 176.300 -0.316 0.000 0.559 181 M CA 0.181 55.388 55.300 -0.155 0.000 0.844 181 M CB -1.767 30.778 32.600 -0.092 0.000 3.005 181 M HN 0.141 nan 8.290 nan 0.000 0.304 182 I N 2.290 122.616 120.570 -0.407 0.000 2.505 182 I HA 0.014 4.190 4.170 0.010 0.000 0.287 182 I C 0.753 176.594 176.117 -0.460 0.000 1.104 182 I CA -0.117 60.770 61.300 -0.687 0.000 1.387 182 I CB 0.232 37.965 38.000 -0.445 0.000 1.404 182 I HN 0.064 nan 8.210 nan 0.000 0.528 183 D N 6.137 126.235 120.400 -0.503 0.000 2.629 183 D HA -0.049 4.596 4.640 0.010 0.000 0.228 183 D C 1.247 177.446 176.300 -0.167 0.000 1.127 183 D CA 1.405 55.260 54.000 -0.242 0.000 0.855 183 D CB 0.668 41.381 40.800 -0.146 0.000 1.180 183 D HN 0.961 nan 8.370 nan 0.000 0.484 184 G N 2.833 111.567 108.800 -0.111 0.000 2.168 184 G HA2 -0.361 3.604 3.960 0.010 0.000 0.257 184 G HA3 -0.361 3.604 3.960 0.010 0.000 0.257 184 G C 1.210 176.060 174.900 -0.084 0.000 0.997 184 G CA 0.723 45.774 45.100 -0.083 0.000 0.708 184 G HN 0.612 nan 8.290 nan 0.000 0.520 185 R N 0.371 120.811 120.500 -0.100 0.000 2.323 185 R HA 0.140 4.486 4.340 0.010 0.000 0.198 185 R C 1.777 178.038 176.300 -0.064 0.000 0.988 185 R CA 1.229 57.276 56.100 -0.088 0.000 1.041 185 R CB -0.322 29.915 30.300 -0.104 0.000 0.926 185 R HN 0.451 nan 8.270 nan 0.000 0.476 186 I N 0.624 121.161 120.570 -0.055 0.000 2.585 186 I HA 0.013 4.189 4.170 0.010 0.000 0.254 186 I C 2.592 178.682 176.117 -0.045 0.000 1.129 186 I CA 0.438 61.712 61.300 -0.044 0.000 1.455 186 I CB -0.824 37.153 38.000 -0.038 0.000 1.111 186 I HN 0.197 nan 8.210 nan 0.000 0.433 187 R N 1.306 121.779 120.500 -0.045 0.000 2.081 187 R HA -0.196 4.150 4.340 0.010 0.000 0.235 187 R C 1.733 178.008 176.300 -0.041 0.000 1.131 187 R CA 1.851 57.926 56.100 -0.040 0.000 0.960 187 R CB 0.003 30.281 30.300 -0.038 0.000 0.856 187 R HN 0.265 nan 8.270 nan 0.000 0.436 188 D N 0.329 120.701 120.400 -0.047 0.000 2.123 188 D HA -0.089 4.556 4.640 0.010 0.000 0.200 188 D C 1.969 178.238 176.300 -0.051 0.000 0.976 188 D CA 1.076 55.047 54.000 -0.049 0.000 0.831 188 D CB -0.059 40.707 40.800 -0.056 0.000 0.974 188 D HN 0.306 nan 8.370 nan 0.000 0.469 189 I N 0.509 121.047 120.570 -0.053 0.000 2.394 189 I HA -0.213 3.962 4.170 0.010 0.000 0.251 189 I C 2.250 178.339 176.117 -0.047 0.000 1.136 189 I CA 0.736 62.004 61.300 -0.054 0.000 1.425 189 I CB -0.077 37.894 38.000 -0.049 0.000 1.079 189 I HN -0.094 nan 8.210 nan 0.000 0.425 190 K N 1.389 121.762 120.400 -0.044 0.000 2.057 190 K HA -0.200 4.126 4.320 0.010 0.000 0.207 190 K C 2.169 178.748 176.600 -0.036 0.000 1.049 190 K CA 1.409 57.670 56.287 -0.042 0.000 0.931 190 K CB -0.187 32.288 32.500 -0.043 0.000 0.714 190 K HN -0.028 nan 8.250 nan 0.000 0.440 191 R N -0.342 120.137 120.500 -0.035 0.000 2.070 191 R HA -0.021 4.324 4.340 0.010 0.000 0.233 191 R C 2.211 178.493 176.300 -0.031 0.000 1.137 191 R CA 2.049 58.131 56.100 -0.029 0.000 0.945 191 R CB -1.129 29.153 30.300 -0.029 0.000 0.845 191 R HN 0.339 nan 8.270 nan 0.000 0.430 192 G N 0.812 109.589 108.800 -0.039 0.000 2.529 192 G HA2 -0.295 3.671 3.960 0.010 0.000 0.219 192 G HA3 -0.295 3.671 3.960 0.010 0.000 0.219 192 G C 1.442 176.317 174.900 -0.042 0.000 1.177 192 G CA 1.250 46.324 45.100 -0.043 0.000 0.773 192 G HN 0.315 nan 8.290 nan 0.000 0.573 193 L N -0.023 121.173 121.223 -0.045 0.000 2.079 193 L HA -0.069 4.276 4.340 0.010 0.000 0.210 193 L C 2.897 179.744 176.870 -0.039 0.000 1.081 193 L CA 0.683 55.494 54.840 -0.048 0.000 0.752 193 L CB -0.357 41.671 42.059 -0.051 0.000 0.896 193 L HN 0.236 nan 8.230 nan 0.000 0.433 194 I N -0.070 120.484 120.570 -0.026 0.000 2.142 194 I HA -0.322 3.854 4.170 0.010 0.000 0.240 194 I C 2.275 178.390 176.117 -0.002 0.000 1.078 194 I CA 1.284 62.580 61.300 -0.007 0.000 1.343 194 I CB -0.307 37.690 38.000 -0.005 0.000 1.046 194 I HN 0.369 nan 8.210 nan 0.000 0.405 195 N N 1.143 119.836 118.700 -0.011 0.000 2.149 195 N HA -0.147 4.599 4.740 0.010 0.000 0.188 195 N C 1.476 176.981 175.510 -0.008 0.000 1.019 195 N CA 1.598 54.642 53.050 -0.010 0.000 0.857 195 N CB -0.349 38.127 38.487 -0.017 0.000 0.997 195 N HN 0.343 nan 8.380 nan 0.000 0.426 196 A N 0.167 122.976 122.820 -0.017 0.000 2.302 196 A HA 0.131 4.457 4.320 0.010 0.000 0.219 196 A C 0.273 177.849 177.584 -0.014 0.000 1.243 196 A CA -0.175 51.850 52.037 -0.020 0.000 0.856 196 A CB -0.613 18.367 19.000 -0.033 0.000 0.893 196 A HN 0.329 nan 8.150 nan 0.000 0.491 197 N N -1.466 117.236 118.700 0.005 0.000 2.714 197 N HA -0.164 4.582 4.740 0.010 0.000 0.252 197 N C 0.121 175.599 175.510 -0.052 0.000 1.014 197 N CA 0.917 53.993 53.050 0.043 0.000 0.735 197 N CB -1.192 37.350 38.487 0.091 0.000 0.924 197 N HN 0.560 nan 8.380 nan 0.000 0.540 198 L N -2.180 118.965 121.223 -0.130 0.000 3.184 198 L HA 0.376 4.721 4.340 0.010 0.000 0.283 198 L C 1.687 178.403 176.870 -0.257 0.000 1.218 198 L CA 0.262 54.953 54.840 -0.249 0.000 1.028 198 L CB 0.303 42.282 42.059 -0.134 0.000 1.400 198 L HN 0.313 nan 8.230 nan 0.000 0.591 199 A N -0.096 122.619 122.820 -0.174 0.000 2.067 199 A HA -0.134 4.192 4.320 0.010 0.000 0.217 199 A C 1.843 179.396 177.584 -0.052 0.000 1.156 199 A CA 0.990 52.979 52.037 -0.080 0.000 0.683 199 A CB -0.579 18.415 19.000 -0.010 0.000 0.808 199 A HN 0.620 nan 8.150 nan 0.000 0.455 200 H N -0.962 118.120 119.070 0.019 0.000 2.529 200 H HA 0.231 4.793 4.556 0.009 0.000 0.277 200 H C 0.820 176.179 175.328 0.052 0.000 1.004 200 H CA 0.847 56.912 56.048 0.029 0.000 1.167 200 H CB -0.032 29.744 29.762 0.023 0.000 1.445 200 H HN 0.684 nan 8.280 nan 0.000 0.554 201 K N 0.148 120.448 120.400 -0.166 0.000 2.529 201 K HA 0.185 4.511 4.320 0.010 0.000 0.215 201 K C -0.181 176.442 176.600 0.040 0.000 1.286 201 K CA -0.191 56.084 56.287 -0.020 0.000 0.997 201 K CB 0.707 33.160 32.500 -0.079 0.000 1.063 201 K HN -0.112 nan 8.250 nan 0.000 0.590 202 T N 2.041 116.598 114.554 0.004 0.000 2.829 202 T HA 0.334 4.689 4.350 0.010 0.000 0.282 202 T C -1.458 173.328 174.700 0.143 0.000 0.990 202 T CA -0.459 61.681 62.100 0.067 0.000 1.028 202 T CB 0.792 69.664 68.868 0.008 0.000 0.951 202 T HN 0.157 nan 8.240 nan 0.000 0.460 203 F N 4.480 124.478 119.950 0.079 0.000 2.350 203 F HA 0.465 4.997 4.527 0.009 0.000 0.365 203 F C -0.217 175.627 175.800 0.073 0.000 1.122 203 F CA -1.046 57.014 58.000 0.100 0.000 1.139 203 F CB 0.473 39.587 39.000 0.191 0.000 1.220 203 F HN 0.228 nan 8.300 nan 0.000 0.499 204 V N 8.244 128.025 119.914 -0.221 0.000 2.381 204 V HA 0.014 4.140 4.120 0.010 0.000 0.257 204 V C -0.093 175.925 176.094 -0.127 0.000 1.057 204 V CA -0.189 62.046 62.300 -0.107 0.000 1.013 204 V CB 0.380 32.130 31.823 -0.122 0.000 1.069 204 V HN 0.540 nan 8.190 nan 0.000 0.484 205 L N 6.182 127.520 121.223 0.192 0.000 2.314 205 L HA 0.406 4.752 4.340 0.010 0.000 0.275 205 L C 0.626 177.573 176.870 0.128 0.000 1.068 205 L CA 0.575 55.575 54.840 0.267 0.000 0.894 205 L CB 1.089 43.380 42.059 0.387 0.000 1.275 205 L HN 0.656 nan 8.230 nan 0.000 0.432 206 S N 3.432 119.175 115.700 0.071 0.000 2.580 206 S HA 0.219 4.694 4.470 0.010 0.000 0.274 206 S C -0.027 174.614 174.600 0.069 0.000 1.329 206 S CA -0.133 58.127 58.200 0.100 0.000 1.036 206 S CB 0.436 63.665 63.200 0.049 0.000 0.919 206 S HN 0.441 nan 8.310 nan 0.000 0.515 207 Y N 3.502 123.816 120.300 0.024 0.000 2.903 207 Y HA 0.384 4.940 4.550 0.010 0.000 0.387 207 Y C 1.568 177.455 175.900 -0.021 0.000 1.189 207 Y CA -0.112 57.998 58.100 0.017 0.000 1.856 207 Y CB -0.820 37.642 38.460 0.003 0.000 1.917 207 Y HN 0.888 nan 8.280 nan 0.000 0.448 208 A N 1.241 124.105 122.820 0.073 0.000 1.958 208 A HA -0.058 4.268 4.320 0.010 0.000 0.221 208 A C 1.567 179.139 177.584 -0.021 0.000 1.178 208 A CA 1.697 53.746 52.037 0.021 0.000 0.642 208 A CB -0.354 18.654 19.000 0.014 0.000 0.816 208 A HN 0.477 nan 8.150 nan 0.000 0.453 209 A N -0.561 122.255 122.820 -0.006 0.000 2.709 209 A HA 0.566 4.892 4.320 0.010 0.000 0.332 209 A C -0.178 177.343 177.584 -0.105 0.000 1.241 209 A CA -0.431 51.536 52.037 -0.116 0.000 0.782 209 A CB 0.192 19.216 19.000 0.039 0.000 1.109 209 A HN 0.271 nan 8.150 nan 0.000 0.472 210 K N 2.625 122.909 120.400 -0.194 0.000 2.389 210 K HA 0.597 4.923 4.320 0.010 0.000 0.261 210 K C -1.240 175.244 176.600 -0.193 0.000 1.014 210 K CA -0.337 55.916 56.287 -0.057 0.000 0.920 210 K CB 0.457 32.962 32.500 0.008 0.000 1.149 210 K HN 0.474 nan 8.250 nan 0.000 0.444 211 F N 0.564 120.459 119.950 -0.092 0.000 2.364 211 F HA 0.327 4.858 4.527 0.007 0.000 0.316 211 F C 0.929 176.765 175.800 0.060 0.000 1.133 211 F CA -0.566 57.369 58.000 -0.108 0.000 1.051 211 F CB 1.225 39.974 39.000 -0.419 0.000 1.342 211 F HN 0.382 nan 8.300 nan 0.000 0.507 212 S N -0.311 115.571 115.700 0.303 0.000 2.519 212 S HA 0.896 5.372 4.470 0.010 0.000 0.309 212 S C -0.559 174.189 174.600 0.246 0.000 1.100 212 S CA -0.432 57.941 58.200 0.289 0.000 1.059 212 S CB 1.181 64.484 63.200 0.171 0.000 1.008 212 S HN 1.101 nan 8.310 nan 0.000 0.478 213 G N 0.874 109.813 108.800 0.231 0.000 2.608 213 G HA2 0.326 4.292 3.960 0.010 0.000 0.291 213 G HA3 0.326 4.292 3.960 0.010 0.000 0.291 213 G C -0.540 174.380 174.900 0.032 0.000 1.425 213 G CA -1.009 44.147 45.100 0.093 0.000 0.787 213 G HN 0.667 nan 8.290 nan 0.000 0.484 214 N N -0.785 117.898 118.700 -0.028 0.000 2.617 214 N HA 0.032 4.778 4.740 0.010 0.000 0.198 214 N C 0.982 176.419 175.510 -0.120 0.000 1.317 214 N CA -0.026 52.998 53.050 -0.043 0.000 0.892 214 N CB -0.150 38.309 38.487 -0.046 0.000 1.041 214 N HN 0.343 nan 8.380 nan 0.000 0.450 215 L N -0.513 120.563 121.223 -0.246 0.000 2.667 215 L HA 0.155 4.501 4.340 0.010 0.000 0.232 215 L C 0.448 177.118 176.870 -0.335 0.000 1.138 215 L CA -0.156 54.485 54.840 -0.333 0.000 0.921 215 L CB 0.055 41.847 42.059 -0.445 0.000 1.180 215 L HN 0.189 nan 8.230 nan 0.000 0.487 216 Y N 0.249 120.534 120.300 -0.025 0.000 2.422 216 Y HA 0.466 5.022 4.550 0.009 0.000 0.291 216 Y C 1.438 177.314 175.900 -0.040 0.000 1.144 216 Y CA -0.100 57.987 58.100 -0.022 0.000 1.208 216 Y CB 0.293 38.734 38.460 -0.031 0.000 1.195 216 Y HN -0.007 nan 8.280 nan 0.000 0.535 217 G N -0.230 108.650 108.800 0.134 0.000 2.733 217 G HA2 0.557 4.522 3.960 0.010 0.000 0.297 217 G HA3 0.557 4.522 3.960 0.010 0.000 0.297 217 G C -3.099 171.818 174.900 0.028 0.000 1.422 217 G CA -1.423 43.703 45.100 0.044 0.000 0.942 217 G HN -0.302 nan 8.290 nan 0.000 0.510 218 P HA 0.723 nan 4.420 nan 0.000 0.274 218 P C -0.061 177.241 177.300 0.003 0.000 1.246 218 P CA 0.235 63.332 63.100 -0.006 0.000 0.795 218 P CB 0.535 32.225 31.700 -0.017 0.000 1.006 235 Y N 1.594 121.821 120.300 -0.121 0.000 2.425 235 Y HA 0.584 5.140 4.550 0.009 0.000 0.347 235 Y C 0.386 176.227 175.900 -0.097 0.000 0.976 235 Y CA 0.358 58.400 58.100 -0.096 0.000 1.190 235 Y CB 0.752 39.158 38.460 -0.091 0.000 1.136 235 Y HN 0.679 nan 8.280 nan 0.000 0.517 236 Q N 3.728 123.557 119.800 0.049 0.000 2.296 236 Q HA 0.403 4.748 4.340 0.010 0.000 0.254 236 Q C -1.601 174.393 176.000 -0.010 0.000 0.936 236 Q CA -0.614 55.185 55.803 -0.006 0.000 0.834 236 Q CB 1.180 29.908 28.738 -0.016 0.000 1.340 236 Q HN 0.726 nan 8.270 nan 0.000 0.428 237 L N 4.931 126.109 121.223 -0.075 0.000 2.573 237 L HA 0.133 4.478 4.340 0.010 0.000 0.290 237 L C -1.959 174.952 176.870 0.068 0.000 1.247 237 L CA -1.269 53.517 54.840 -0.089 0.000 0.876 237 L CB -0.155 41.691 42.059 -0.356 0.000 1.123 237 L HN 0.518 nan 8.230 nan 0.000 0.505 238 P HA 0.139 nan 4.420 nan 0.000 0.276 238 P C -2.044 175.478 177.300 0.370 0.000 1.253 238 P CA -1.535 61.686 63.100 0.202 0.000 0.766 238 P CB 0.411 32.195 31.700 0.139 0.000 0.845 239 P HA -0.222 nan 4.420 nan 0.000 0.221 239 P C 0.892 178.382 177.300 0.316 0.000 1.141 239 P CA 1.656 65.013 63.100 0.428 0.000 0.794 239 P CB -0.187 31.702 31.700 0.316 0.000 0.764 240 A N -0.864 122.104 122.820 0.246 0.000 2.140 240 A HA 0.346 4.672 4.320 0.010 0.000 0.209 240 A C 1.643 179.344 177.584 0.195 0.000 1.181 240 A CA 0.449 52.591 52.037 0.175 0.000 0.824 240 A CB -0.890 18.181 19.000 0.118 0.000 0.879 240 A HN 0.237 nan 8.150 nan 0.000 0.480 241 G N 0.232 109.169 108.800 0.228 0.000 2.563 241 G HA2 0.233 4.199 3.960 0.010 0.000 0.295 241 G HA3 0.233 4.199 3.960 0.010 0.000 0.295 241 G C 0.690 175.744 174.900 0.256 0.000 0.874 241 G CA -0.214 45.002 45.100 0.192 0.000 1.642 241 G HN 0.368 nan 8.290 nan 0.000 0.483 242 R N 2.047 122.669 120.500 0.203 0.000 2.254 242 R HA 0.029 4.374 4.340 0.010 0.000 0.195 242 R C 2.181 178.572 176.300 0.152 0.000 0.957 242 R CA 0.939 57.165 56.100 0.210 0.000 1.024 242 R CB -0.014 30.378 30.300 0.152 0.000 0.952 242 R HN 0.524 nan 8.270 nan 0.000 0.484 243 G N 0.778 109.646 108.800 0.113 0.000 2.453 243 G HA2 -0.092 3.873 3.960 0.010 0.000 0.215 243 G HA3 -0.092 3.873 3.960 0.010 0.000 0.215 243 G C 1.432 176.373 174.900 0.068 0.000 1.147 243 G CA -0.041 45.107 45.100 0.080 0.000 0.802 243 G HN 0.166 nan 8.290 nan 0.000 0.535 244 L N 0.751 122.016 121.223 0.070 0.000 2.044 244 L HA 0.041 4.387 4.340 0.010 0.000 0.205 244 L C 3.334 180.215 176.870 0.018 0.000 1.075 244 L CA 0.982 55.844 54.840 0.036 0.000 0.747 244 L CB -0.365 41.708 42.059 0.024 0.000 0.903 244 L HN 0.253 nan 8.230 nan 0.000 0.435 245 A N 0.176 123.018 122.820 0.037 0.000 2.076 245 A HA -0.212 4.114 4.320 0.010 0.000 0.220 245 A C 2.341 179.960 177.584 0.057 0.000 1.160 245 A CA 1.589 53.639 52.037 0.022 0.000 0.653 245 A CB -0.474 18.636 19.000 0.184 0.000 0.801 245 A HN 0.399 nan 8.150 nan 0.000 0.455 246 R N -1.055 119.487 120.500 0.070 0.000 2.112 246 R HA 0.063 4.409 4.340 0.010 0.000 0.216 246 R C 2.226 178.547 176.300 0.035 0.000 1.080 246 R CA 0.939 57.074 56.100 0.060 0.000 0.996 246 R CB -0.184 30.154 30.300 0.065 0.000 0.902 246 R HN 0.468 nan 8.270 nan 0.000 0.449 247 R N 0.574 121.091 120.500 0.028 0.000 2.148 247 R HA 0.064 4.410 4.340 0.010 0.000 0.223 247 R C 2.090 178.392 176.300 0.004 0.000 1.088 247 R CA 1.127 57.237 56.100 0.017 0.000 0.985 247 R CB -0.113 30.198 30.300 0.017 0.000 0.880 247 R HN 0.153 nan 8.270 nan 0.000 0.451 248 A N 0.954 123.772 122.820 -0.004 0.000 1.975 248 A HA 0.020 4.345 4.320 0.010 0.000 0.215 248 A C 2.067 179.643 177.584 -0.013 0.000 1.170 248 A CA 0.618 52.643 52.037 -0.020 0.000 0.656 248 A CB -0.169 18.802 19.000 -0.048 0.000 0.821 248 A HN 0.125 nan 8.150 nan 0.000 0.449 249 L N -0.800 120.424 121.223 0.002 0.000 2.044 249 L HA -0.126 4.220 4.340 0.010 0.000 0.205 249 L C 2.578 179.453 176.870 0.007 0.000 1.075 249 L CA 1.675 56.522 54.840 0.011 0.000 0.747 249 L CB -0.322 41.756 42.059 0.031 0.000 0.903 249 L HN 0.561 nan 8.230 nan 0.000 0.435 250 E N 0.107 120.313 120.200 0.010 0.000 2.204 250 E HA -0.255 4.101 4.350 0.010 0.000 0.195 250 E C 2.331 178.930 176.600 -0.002 0.000 0.990 250 E CA 0.804 57.208 56.400 0.007 0.000 0.821 250 E CB 0.140 29.847 29.700 0.011 0.000 0.750 250 E HN 0.266 nan 8.360 nan 0.000 0.477 251 R N 0.250 120.747 120.500 -0.005 0.000 2.062 251 R HA -0.102 4.244 4.340 0.010 0.000 0.226 251 R C 1.290 177.578 176.300 -0.019 0.000 1.125 251 R CA 1.659 57.751 56.100 -0.012 0.000 0.966 251 R CB 0.009 30.300 30.300 -0.015 0.000 0.861 251 R HN 0.118 nan 8.270 nan 0.000 0.433 252 D N 0.441 120.829 120.400 -0.019 0.000 2.219 252 D HA -0.157 4.489 4.640 0.010 0.000 0.205 252 D C 1.743 178.026 176.300 -0.028 0.000 0.970 252 D CA 0.900 54.886 54.000 -0.024 0.000 0.851 252 D CB -0.062 40.728 40.800 -0.017 0.000 0.943 252 D HN 0.258 nan 8.370 nan 0.000 0.488 253 M N 0.213 119.800 119.600 -0.021 0.000 2.132 253 M HA -0.153 4.333 4.480 0.010 0.000 0.263 253 M C 1.687 177.970 176.300 -0.027 0.000 1.065 253 M CA 1.232 56.517 55.300 -0.024 0.000 1.122 253 M CB 0.189 32.781 32.600 -0.012 0.000 1.365 253 M HN -0.108 nan 8.290 nan 0.000 0.411 254 S N 0.355 116.043 115.700 -0.021 0.000 2.406 254 S HA -0.087 4.389 4.470 0.010 0.000 0.228 254 S C 1.433 176.018 174.600 -0.025 0.000 1.020 254 S CA 0.986 59.174 58.200 -0.020 0.000 0.965 254 S CB -0.414 62.778 63.200 -0.014 0.000 0.798 254 S HN 0.559 nan 8.310 nan 0.000 0.488 255 E N 0.548 120.731 120.200 -0.029 0.000 2.478 255 E HA 0.071 4.427 4.350 0.010 0.000 0.198 255 E C 1.336 177.912 176.600 -0.041 0.000 1.046 255 E CA 0.464 56.844 56.400 -0.033 0.000 0.870 255 E CB -0.082 29.598 29.700 -0.035 0.000 0.818 255 E HN 0.645 nan 8.360 nan 0.000 0.527 256 G N 0.690 109.462 108.800 -0.047 0.000 2.205 256 G HA2 -0.201 3.765 3.960 0.010 0.000 0.180 256 G HA3 -0.201 3.765 3.960 0.010 0.000 0.180 256 G C 0.368 175.211 174.900 -0.095 0.000 1.004 256 G CA -0.208 44.854 45.100 -0.063 0.000 0.670 256 G HN 0.415 nan 8.290 nan 0.000 0.496 257 A N 0.313 123.079 122.820 -0.089 0.000 2.546 257 A HA 0.498 4.824 4.320 0.010 0.000 0.243 257 A C 0.946 178.416 177.584 -0.190 0.000 1.063 257 A CA 1.389 53.353 52.037 -0.123 0.000 0.757 257 A CB 0.134 19.090 19.000 -0.072 0.000 0.991 257 A HN 0.298 nan 8.150 nan 0.000 0.503 258 D N 0.872 121.049 120.400 -0.371 0.000 2.301 258 D HA 0.330 4.976 4.640 0.010 0.000 0.206 258 D C 0.910 176.963 176.300 -0.411 0.000 0.979 258 D CA 1.575 55.239 54.000 -0.561 0.000 0.874 258 D CB 0.366 40.452 40.800 -1.189 0.000 0.968 258 D HN 0.754 nan 8.370 nan 0.000 0.510 259 G N -0.540 108.107 108.800 -0.254 0.000 2.690 259 G HA2 0.621 4.587 3.960 0.010 0.000 0.291 259 G HA3 0.621 4.587 3.960 0.010 0.000 0.291 259 G C -1.655 173.285 174.900 0.067 0.000 1.403 259 G CA -0.536 44.642 45.100 0.129 0.000 0.864 259 G HN -0.044 nan 8.290 nan 0.000 0.480 260 I N 0.023 120.631 120.570 0.063 0.000 2.647 260 I HA 0.503 4.679 4.170 0.010 0.000 0.295 260 I C -0.431 175.679 176.117 -0.012 0.000 1.078 260 I CA -0.570 60.741 61.300 0.019 0.000 1.048 260 I CB 2.302 40.314 38.000 0.020 0.000 1.239 260 I HN 0.331 nan 8.210 nan 0.000 0.421 261 I N 5.669 126.197 120.570 -0.069 0.000 2.441 261 I HA 0.483 4.659 4.170 0.010 0.000 0.295 261 I C -0.840 175.262 176.117 -0.026 0.000 0.994 261 I CA -0.973 60.255 61.300 -0.120 0.000 1.144 261 I CB 1.797 39.563 38.000 -0.390 0.000 1.314 261 I HN 0.089 nan 8.210 nan 0.000 0.445 262 V N 6.657 126.586 119.914 0.026 0.000 2.417 262 V HA 0.522 4.647 4.120 0.010 0.000 0.291 262 V C -0.207 175.970 176.094 0.138 0.000 1.024 262 V CA -0.502 61.865 62.300 0.113 0.000 0.861 262 V CB 1.673 33.575 31.823 0.132 0.000 0.985 262 V HN 0.734 nan 8.190 nan 0.000 0.436 263 K N 6.332 126.841 120.400 0.181 0.000 2.569 263 K HA 0.505 4.830 4.320 0.010 0.000 0.259 263 K C -3.149 173.529 176.600 0.130 0.000 0.932 263 K CA -1.401 54.980 56.287 0.158 0.000 0.833 263 K CB 3.103 35.661 32.500 0.097 0.000 1.340 263 K HN 0.302 nan 8.250 nan 0.000 0.429 264 P HA 0.022 nan 4.420 nan 0.000 0.280 264 P C 0.086 177.560 177.300 0.290 0.000 1.278 264 P CA -0.138 63.047 63.100 0.142 0.000 0.787 264 P CB 0.605 32.380 31.700 0.126 0.000 1.163 265 S N -2.388 113.527 115.700 0.358 0.000 2.612 265 S HA -0.031 4.444 4.470 0.010 0.000 0.193 265 S C 1.821 176.715 174.600 0.490 0.000 0.898 265 S CA 0.936 59.332 58.200 0.326 0.000 0.872 265 S CB -1.726 61.455 63.200 -0.032 0.000 0.843 265 S HN 0.340 nan 8.310 nan 0.000 0.611 266 T N 2.306 117.236 114.554 0.626 0.000 2.685 266 T HA -0.068 4.288 4.350 0.010 0.000 0.268 266 T C 1.170 175.934 174.700 0.107 0.000 1.034 266 T CA 1.861 64.188 62.100 0.379 0.000 1.149 266 T CB -0.707 68.343 68.868 0.303 0.000 0.860 266 T HN 0.392 nan 8.240 nan 0.000 0.449 267 F N -0.368 119.647 119.950 0.109 0.000 2.802 267 F HA 0.201 4.733 4.527 0.009 0.000 0.300 267 F C 0.574 175.960 175.800 -0.690 0.000 1.168 267 F CA -0.232 57.641 58.000 -0.212 0.000 1.433 267 F CB -0.343 38.542 39.000 -0.191 0.000 1.115 267 F HN 0.216 nan 8.300 nan 0.000 0.582 268 Y N -1.378 118.981 120.300 0.099 0.000 2.696 268 Y HA 0.299 4.854 4.550 0.008 0.000 0.255 268 Y C 1.298 177.215 175.900 0.028 0.000 1.103 268 Y CA -0.679 57.400 58.100 -0.035 0.000 1.126 268 Y CB -0.457 37.908 38.460 -0.157 0.000 1.197 268 Y HN -0.060 nan 8.280 nan 0.000 0.574 269 L N 0.532 121.804 121.223 0.082 0.000 2.079 269 L HA -0.246 4.099 4.340 0.010 0.000 0.210 269 L C 2.231 179.142 176.870 0.068 0.000 1.081 269 L CA 1.923 56.821 54.840 0.097 0.000 0.752 269 L CB -0.158 41.935 42.059 0.055 0.000 0.896 269 L HN 0.443 nan 8.230 nan 0.000 0.433 270 D N 0.432 120.846 120.400 0.022 0.000 2.117 270 D HA -0.230 4.415 4.640 0.010 0.000 0.197 270 D C 1.988 178.334 176.300 0.078 0.000 0.987 270 D CA 1.315 55.334 54.000 0.031 0.000 0.829 270 D CB -0.341 40.459 40.800 -0.000 0.000 0.961 270 D HN 0.284 nan 8.370 nan 0.000 0.460 271 I N 0.281 120.920 120.570 0.115 0.000 2.614 271 I HA -0.117 4.059 4.170 0.010 0.000 0.258 271 I C 2.506 178.729 176.117 0.176 0.000 1.189 271 I CA 0.627 62.040 61.300 0.189 0.000 1.462 271 I CB -0.591 37.588 38.000 0.298 0.000 1.092 271 I HN 0.061 nan 8.210 nan 0.000 0.442 272 M N -0.083 119.608 119.600 0.152 0.000 2.419 272 M HA -0.139 4.347 4.480 0.010 0.000 0.264 272 M C 2.255 178.612 176.300 0.095 0.000 1.082 272 M CA 0.953 56.329 55.300 0.127 0.000 1.119 272 M CB -0.127 32.551 32.600 0.130 0.000 1.398 272 M HN 0.049 nan 8.290 nan 0.000 0.453 273 R N 0.916 121.468 120.500 0.087 0.000 2.093 273 R HA -0.082 4.264 4.340 0.010 0.000 0.224 273 R C 1.324 177.663 176.300 0.065 0.000 1.101 273 R CA 1.654 57.794 56.100 0.066 0.000 0.979 273 R CB -0.708 29.625 30.300 0.054 0.000 0.877 273 R HN 0.261 nan 8.270 nan 0.000 0.441 274 D N 0.156 120.604 120.400 0.081 0.000 2.144 274 D HA -0.053 4.592 4.640 0.010 0.000 0.200 274 D C 1.618 177.962 176.300 0.073 0.000 0.978 274 D CA 1.569 55.616 54.000 0.078 0.000 0.833 274 D CB -0.175 40.685 40.800 0.100 0.000 0.961 274 D HN 0.325 nan 8.370 nan 0.000 0.470 275 A N 0.966 123.836 122.820 0.084 0.000 1.933 275 A HA -0.188 4.138 4.320 0.010 0.000 0.218 275 A C 2.317 179.933 177.584 0.052 0.000 1.175 275 A CA 2.241 54.320 52.037 0.070 0.000 0.628 275 A CB -0.657 18.390 19.000 0.078 0.000 0.814 275 A HN 0.286 nan 8.150 nan 0.000 0.444 276 S N -0.437 115.294 115.700 0.052 0.000 2.399 276 S HA -0.167 4.309 4.470 0.010 0.000 0.231 276 S C 1.678 176.300 174.600 0.035 0.000 1.022 276 S CA 1.603 59.828 58.200 0.042 0.000 0.983 276 S CB -0.293 62.932 63.200 0.042 0.000 0.803 276 S HN 0.563 nan 8.310 nan 0.000 0.480 277 E N 1.009 121.231 120.200 0.038 0.000 2.102 277 E HA 0.158 4.513 4.350 0.010 0.000 0.190 277 E C 2.165 178.782 176.600 0.030 0.000 0.971 277 E CA 0.784 57.203 56.400 0.032 0.000 0.821 277 E CB -0.469 29.250 29.700 0.033 0.000 0.777 277 E HN 0.591 nan 8.360 nan 0.000 0.460 278 I N 0.759 121.349 120.570 0.034 0.000 2.133 278 I HA -0.201 3.975 4.170 0.010 0.000 0.238 278 I C 1.233 177.364 176.117 0.024 0.000 1.074 278 I CA 0.834 62.152 61.300 0.030 0.000 1.342 278 I CB -0.051 37.970 38.000 0.036 0.000 1.053 278 I HN -0.024 nan 8.210 nan 0.000 0.404 279 C N 2.528 121.844 119.300 0.027 0.000 2.687 279 C HA 0.122 4.588 4.460 0.010 0.000 0.490 279 C C 2.112 177.115 174.990 0.022 0.000 1.265 279 C CA -0.950 58.081 59.018 0.021 0.000 1.569 279 C CB -1.971 25.782 27.740 0.021 0.000 2.080 279 C HN 0.460 nan 8.230 nan 0.000 0.618 280 K N 0.709 121.121 120.400 0.020 0.000 2.103 280 K HA -0.161 4.165 4.320 0.010 0.000 0.207 280 K C 0.572 177.182 176.600 0.018 0.000 1.048 280 K CA 1.647 57.945 56.287 0.019 0.000 0.930 280 K CB -0.075 32.436 32.500 0.018 0.000 0.716 280 K HN 0.434 nan 8.250 nan 0.000 0.444 281 D N 1.055 121.464 120.400 0.015 0.000 2.336 281 D HA 0.154 4.800 4.640 0.010 0.000 0.228 281 D C -0.104 176.207 176.300 0.019 0.000 1.120 281 D CA 0.211 54.220 54.000 0.015 0.000 0.839 281 D CB 0.240 41.047 40.800 0.010 0.000 0.932 281 D HN 0.232 nan 8.370 nan 0.000 0.509 282 L N 1.202 122.439 121.223 0.023 0.000 2.365 282 L HA 0.373 4.719 4.340 0.010 0.000 0.273 282 L C -2.480 174.422 176.870 0.053 0.000 1.000 282 L CA -2.176 52.685 54.840 0.034 0.000 0.819 282 L CB 2.074 44.143 42.059 0.016 0.000 1.284 282 L HN -0.404 nan 8.230 nan 0.000 0.418 283 P HA 0.104 nan 4.420 nan 0.000 0.263 283 P C -0.652 176.685 177.300 0.061 0.000 1.195 283 P CA 0.243 63.387 63.100 0.073 0.000 0.762 283 P CB 0.291 32.055 31.700 0.107 0.000 0.799 284 I N 3.331 123.918 120.570 0.027 0.000 2.353 284 I HA 0.196 4.371 4.170 0.010 0.000 0.293 284 I C 0.496 176.603 176.117 -0.018 0.000 0.992 284 I CA -0.410 60.899 61.300 0.016 0.000 1.268 284 I CB 1.258 39.272 38.000 0.023 0.000 1.387 284 I HN 0.359 nan 8.210 nan 0.000 0.478 285 C N 6.471 125.750 119.300 -0.035 0.000 2.351 285 C HA 0.802 5.268 4.460 0.010 0.000 0.326 285 C C 0.475 175.396 174.990 -0.115 0.000 1.272 285 C CA -0.233 58.730 59.018 -0.090 0.000 1.650 285 C CB 0.456 28.135 27.740 -0.101 0.000 2.257 285 C HN 0.894 nan 8.230 nan 0.000 0.505 286 A N 5.048 127.740 122.820 -0.214 0.000 2.305 286 A HA 0.655 4.980 4.320 0.010 0.000 0.322 286 A C -1.433 175.920 177.584 -0.384 0.000 1.187 286 A CA -0.276 51.541 52.037 -0.366 0.000 0.825 286 A CB 0.480 19.042 19.000 -0.729 0.000 1.164 286 A HN 0.970 nan 8.150 nan 0.000 0.498 287 Y N 1.871 121.964 120.300 -0.345 0.000 2.328 287 Y HA 0.267 4.823 4.550 0.009 0.000 0.333 287 Y C 0.144 176.001 175.900 -0.071 0.000 0.958 287 Y CA -0.536 57.456 58.100 -0.180 0.000 1.167 287 Y CB 0.959 39.402 38.460 -0.028 0.000 1.151 287 Y HN 0.784 nan 8.280 nan 0.000 0.470 288 H N 6.776 125.873 119.070 0.045 0.000 3.109 288 H HA 0.362 4.924 4.556 0.010 0.000 0.266 288 H C -0.102 175.517 175.328 0.485 0.000 1.334 288 H CA -0.659 55.548 56.048 0.266 0.000 1.456 288 H CB 0.175 30.106 29.762 0.282 0.000 1.587 288 H HN 0.626 nan 8.280 nan 0.000 0.500 289 V N 2.976 123.158 119.914 0.447 0.000 2.814 289 V HA -0.124 4.002 4.120 0.010 0.000 0.307 289 V C 1.511 177.785 176.094 0.301 0.000 1.089 289 V CA 0.554 63.063 62.300 0.349 0.000 1.212 289 V CB 1.001 32.846 31.823 0.037 0.000 0.912 289 V HN 0.860 nan 8.190 nan 0.000 0.497 290 S N 2.852 118.797 115.700 0.409 0.000 2.407 290 S HA -0.161 4.315 4.470 0.010 0.000 0.235 290 S C 1.857 176.529 174.600 0.120 0.000 1.036 290 S CA 1.524 59.876 58.200 0.253 0.000 1.013 290 S CB -1.290 61.956 63.200 0.076 0.000 0.820 290 S HN 1.577 nan 8.310 nan 0.000 0.476 291 G N 1.680 110.504 108.800 0.040 0.000 2.421 291 G HA2 -0.142 3.823 3.960 0.010 0.000 0.216 291 G HA3 -0.142 3.823 3.960 0.010 0.000 0.216 291 G C 1.394 176.291 174.900 -0.004 0.000 1.171 291 G CA 0.798 45.879 45.100 -0.032 0.000 0.775 291 G HN 0.692 nan 8.290 nan 0.000 0.543 292 E N -0.561 119.650 120.200 0.017 0.000 2.077 292 E HA -0.166 4.190 4.350 0.010 0.000 0.193 292 E C 2.144 178.789 176.600 0.076 0.000 0.989 292 E CA 1.038 57.507 56.400 0.116 0.000 0.800 292 E CB -0.306 29.556 29.700 0.271 0.000 0.746 292 E HN 0.524 nan 8.360 nan 0.000 0.452 293 Y N 1.666 121.828 120.300 -0.231 0.000 2.128 293 Y HA -0.204 4.351 4.550 0.009 0.000 0.284 293 Y C 2.212 178.200 175.900 0.147 0.000 1.154 293 Y CA 1.445 59.526 58.100 -0.032 0.000 1.149 293 Y CB -0.552 37.951 38.460 0.073 0.000 0.976 293 Y HN -0.028 nan 8.280 nan 0.000 0.505 294 A N 0.087 122.843 122.820 -0.106 0.000 2.168 294 A HA -0.072 4.254 4.320 0.010 0.000 0.215 294 A C 2.349 179.906 177.584 -0.045 0.000 1.152 294 A CA 1.286 53.208 52.037 -0.192 0.000 0.716 294 A CB -0.843 18.073 19.000 -0.140 0.000 0.794 294 A HN 0.688 nan 8.150 nan 0.000 0.465 295 M N -1.006 118.613 119.600 0.032 0.000 2.466 295 M HA 0.137 4.623 4.480 0.010 0.000 0.265 295 M C 1.468 177.833 176.300 0.110 0.000 1.122 295 M CA 0.990 56.336 55.300 0.077 0.000 1.157 295 M CB -0.090 32.581 32.600 0.117 0.000 1.352 295 M HN 0.355 nan 8.290 nan 0.000 0.464 296 L N -0.607 120.707 121.223 0.153 0.000 2.056 296 L HA -0.212 4.133 4.340 0.010 0.000 0.207 296 L C 2.632 179.523 176.870 0.035 0.000 1.078 296 L CA 1.009 55.931 54.840 0.137 0.000 0.749 296 L CB -1.300 40.901 42.059 0.238 0.000 0.901 296 L HN 0.429 nan 8.230 nan 0.000 0.433 297 H N 0.041 119.100 119.070 -0.018 0.000 2.293 297 H HA -0.120 4.442 4.556 0.010 0.000 0.300 297 H C 2.254 177.557 175.328 -0.042 0.000 1.082 297 H CA 1.743 57.752 56.048 -0.066 0.000 1.308 297 H CB 0.091 29.720 29.762 -0.222 0.000 1.375 297 H HN 0.311 nan 8.280 nan 0.000 0.495 298 A N 1.086 123.957 122.820 0.084 0.000 1.908 298 A HA -0.168 4.158 4.320 0.010 0.000 0.218 298 A C 2.689 180.295 177.584 0.037 0.000 1.181 298 A CA 2.008 54.070 52.037 0.042 0.000 0.627 298 A CB -0.894 18.118 19.000 0.020 0.000 0.818 298 A HN 0.484 nan 8.150 nan 0.000 0.445 299 A N -0.297 122.547 122.820 0.040 0.000 1.902 299 A HA 0.177 4.502 4.320 0.010 0.000 0.217 299 A C 2.506 180.101 177.584 0.019 0.000 1.181 299 A CA 2.062 54.118 52.037 0.032 0.000 0.623 299 A CB -0.986 18.040 19.000 0.044 0.000 0.818 299 A HN 1.069 nan 8.150 nan 0.000 0.443 300 A N 0.903 123.729 122.820 0.010 0.000 1.902 300 A HA -0.193 4.133 4.320 0.010 0.000 0.217 300 A C 2.009 179.601 177.584 0.013 0.000 1.181 300 A CA 1.716 53.750 52.037 -0.006 0.000 0.623 300 A CB -0.650 18.319 19.000 -0.051 0.000 0.818 300 A HN 0.769 nan 8.150 nan 0.000 0.443 301 E N 0.084 120.303 120.200 0.032 0.000 2.110 301 E HA -0.232 4.124 4.350 0.010 0.000 0.193 301 E C 1.593 178.205 176.600 0.020 0.000 0.988 301 E CA 1.527 57.947 56.400 0.033 0.000 0.804 301 E CB -0.366 29.359 29.700 0.042 0.000 0.745 301 E HN 0.553 nan 8.360 nan 0.000 0.458 302 K N 1.015 121.426 120.400 0.017 0.000 2.589 302 K HA 0.075 4.400 4.320 0.010 0.000 0.204 302 K C 0.537 177.142 176.600 0.008 0.000 1.029 302 K CA 0.596 56.890 56.287 0.012 0.000 1.177 302 K CB -0.495 32.013 32.500 0.013 0.000 0.902 302 K HN 0.298 nan 8.250 nan 0.000 0.501 303 G N 0.690 109.494 108.800 0.007 0.000 2.412 303 G HA2 -0.238 3.727 3.960 0.010 0.000 0.297 303 G HA3 -0.238 3.727 3.960 0.010 0.000 0.297 303 G C 0.492 175.391 174.900 -0.001 0.000 0.965 303 G CA 0.480 45.581 45.100 0.001 0.000 1.134 303 G HN 0.280 nan 8.290 nan 0.000 0.511 304 V N -0.809 119.106 119.914 0.002 0.000 2.992 304 V HA 0.292 4.417 4.120 0.010 0.000 0.250 304 V C 1.368 177.459 176.094 -0.004 0.000 1.090 304 V CA 1.739 64.040 62.300 0.002 0.000 1.101 304 V CB 0.452 32.281 31.823 0.010 0.000 0.743 304 V HN 1.342 nan 8.190 nan 0.000 0.468 305 V N -2.826 117.084 119.914 -0.007 0.000 3.167 305 V HA 0.571 4.697 4.120 0.010 0.000 0.293 305 V C -1.676 174.403 176.094 -0.024 0.000 1.379 305 V CA -1.181 61.109 62.300 -0.016 0.000 1.019 305 V CB 2.107 33.923 31.823 -0.010 0.000 1.115 305 V HN 0.129 nan 8.190 nan 0.000 0.442 306 D N 2.058 122.434 120.400 -0.039 0.000 2.336 306 D HA 0.328 4.973 4.640 0.010 0.000 0.249 306 D C 0.923 177.187 176.300 -0.060 0.000 1.213 306 D CA 0.088 54.057 54.000 -0.051 0.000 0.870 306 D CB 1.526 42.282 40.800 -0.073 0.000 1.076 306 D HN 0.810 nan 8.370 nan 0.000 0.483 307 L N 5.341 126.533 121.223 -0.052 0.000 1.997 307 L HA -0.268 4.078 4.340 0.010 0.000 0.227 307 L C 2.150 178.989 176.870 -0.052 0.000 1.087 307 L CA 2.404 57.212 54.840 -0.053 0.000 0.797 307 L CB -0.549 41.458 42.059 -0.087 0.000 0.902 307 L HN 0.592 nan 8.230 nan 0.000 0.441 308 K N -1.751 118.578 120.400 -0.118 0.000 2.113 308 K HA -0.192 4.134 4.320 0.010 0.000 0.208 308 K C 1.796 178.220 176.600 -0.293 0.000 1.047 308 K CA 2.104 58.108 56.287 -0.472 0.000 0.928 308 K CB -0.321 31.747 32.500 -0.720 0.000 0.716 308 K HN 0.508 nan 8.250 nan 0.000 0.446 309 T N 0.696 115.136 114.554 -0.189 0.000 2.812 309 T HA -0.070 4.285 4.350 0.010 0.000 0.264 309 T C 1.601 176.274 174.700 -0.046 0.000 1.042 309 T CA 1.185 63.206 62.100 -0.131 0.000 1.140 309 T CB -0.096 68.700 68.868 -0.121 0.000 0.870 309 T HN 0.187 nan 8.240 nan 0.000 0.445 310 I N 1.067 121.615 120.570 -0.038 0.000 3.059 310 I HA 0.238 4.414 4.170 0.010 0.000 0.270 310 I C 2.225 178.339 176.117 -0.005 0.000 1.238 310 I CA -0.006 61.289 61.300 -0.008 0.000 1.478 310 I CB -0.402 37.603 38.000 0.008 0.000 1.097 310 I HN 0.132 nan 8.210 nan 0.000 0.455 311 A N -0.319 122.480 122.820 -0.035 0.000 1.898 311 A HA -0.097 4.229 4.320 0.010 0.000 0.214 311 A C 2.053 179.527 177.584 -0.184 0.000 1.183 311 A CA 1.249 53.187 52.037 -0.165 0.000 0.622 311 A CB -0.945 17.972 19.000 -0.138 0.000 0.824 311 A HN 0.353 nan 8.150 nan 0.000 0.444 312 F N -0.060 119.854 119.950 -0.059 0.000 2.113 312 F HA -0.070 4.462 4.527 0.009 0.000 0.297 312 F C 2.350 178.136 175.800 -0.022 0.000 1.103 312 F CA 1.724 59.760 58.000 0.060 0.000 1.248 312 F CB -0.375 38.604 39.000 -0.035 0.000 0.999 312 F HN 0.364 nan 8.300 nan 0.000 0.475 313 E N 0.396 120.666 120.200 0.117 0.000 2.049 313 E HA -0.267 4.088 4.350 0.010 0.000 0.198 313 E C 2.306 178.859 176.600 -0.080 0.000 1.007 313 E CA 2.128 58.534 56.400 0.010 0.000 0.809 313 E CB -0.198 29.493 29.700 -0.016 0.000 0.749 313 E HN 0.361 nan 8.360 nan 0.000 0.450 314 S N -0.646 114.991 115.700 -0.106 0.000 2.402 314 S HA -0.178 4.298 4.470 0.010 0.000 0.229 314 S C 1.679 175.876 174.600 -0.672 0.000 1.021 314 S CA 1.328 59.385 58.200 -0.238 0.000 0.974 314 S CB -0.410 62.754 63.200 -0.060 0.000 0.800 314 S HN 0.383 nan 8.310 nan 0.000 0.484 315 H N 0.518 119.172 119.070 -0.694 0.000 2.544 315 H HA 0.372 4.934 4.556 0.010 0.000 0.269 315 H C 2.077 177.142 175.328 -0.438 0.000 0.970 315 H CA 0.798 56.348 56.048 -0.830 0.000 1.219 315 H CB -0.145 29.398 29.762 -0.365 0.000 1.421 315 H HN 0.385 nan 8.280 nan 0.000 0.555 316 Q N -0.170 119.552 119.800 -0.129 0.000 2.398 316 Q HA 0.101 4.446 4.340 0.010 0.000 0.204 316 Q C 2.102 178.071 176.000 -0.052 0.000 0.932 316 Q CA 0.594 56.381 55.803 -0.027 0.000 0.916 316 Q CB 0.351 29.117 28.738 0.047 0.000 1.024 316 Q HN 0.530 nan 8.270 nan 0.000 0.504 317 G N -0.302 108.403 108.800 -0.159 0.000 2.448 317 G HA2 -0.177 3.788 3.960 0.010 0.000 0.218 317 G HA3 -0.177 3.788 3.960 0.010 0.000 0.218 317 G C 1.032 175.946 174.900 0.024 0.000 1.135 317 G CA 0.148 45.188 45.100 -0.101 0.000 0.784 317 G HN 0.195 nan 8.290 nan 0.000 0.543 318 F N 0.830 120.774 119.950 -0.010 0.000 2.113 318 F HA 0.105 4.637 4.527 0.008 0.000 0.297 318 F C 2.543 178.330 175.800 -0.022 0.000 1.103 318 F CA 0.263 58.244 58.000 -0.031 0.000 1.248 318 F CB -1.026 37.916 39.000 -0.096 0.000 0.999 318 F HN 0.019 nan 8.300 nan 0.000 0.475 319 L N -0.293 121.032 121.223 0.169 0.000 2.056 319 L HA -0.143 4.203 4.340 0.010 0.000 0.207 319 L C 2.624 179.532 176.870 0.064 0.000 1.078 319 L CA 1.477 56.369 54.840 0.087 0.000 0.749 319 L CB -0.710 41.383 42.059 0.056 0.000 0.901 319 L HN 0.022 nan 8.230 nan 0.000 0.433 320 R N 0.401 120.933 120.500 0.053 0.000 2.062 320 R HA -0.148 4.198 4.340 0.010 0.000 0.231 320 R C 2.291 178.618 176.300 0.045 0.000 1.136 320 R CA 1.436 57.557 56.100 0.036 0.000 0.948 320 R CB -0.401 29.910 30.300 0.017 0.000 0.845 320 R HN 0.285 nan 8.270 nan 0.000 0.430 321 A N -0.808 122.050 122.820 0.064 0.000 2.076 321 A HA -0.022 4.304 4.320 0.010 0.000 0.220 321 A C 1.707 179.333 177.584 0.070 0.000 1.160 321 A CA 1.902 53.982 52.037 0.072 0.000 0.653 321 A CB -0.402 18.662 19.000 0.105 0.000 0.801 321 A HN 0.730 nan 8.150 nan 0.000 0.455 322 G N -3.181 105.660 108.800 0.069 0.000 3.302 322 G HA2 0.325 4.291 3.960 0.010 0.000 0.216 322 G HA3 0.325 4.291 3.960 0.010 0.000 0.216 322 G C 0.402 175.329 174.900 0.045 0.000 1.008 322 G CA 0.082 45.214 45.100 0.054 0.000 0.852 322 G HN 1.316 nan 8.290 nan 0.000 0.485 323 A N 0.948 123.799 122.820 0.052 0.000 2.407 323 A HA 0.656 4.982 4.320 0.010 0.000 0.248 323 A C 1.256 178.848 177.584 0.012 0.000 1.082 323 A CA 0.729 52.779 52.037 0.022 0.000 0.785 323 A CB 0.185 19.183 19.000 -0.003 0.000 1.020 323 A HN 0.784 nan 8.150 nan 0.000 0.489 324 R N 1.124 121.614 120.500 -0.017 0.000 2.509 324 R HA 0.438 4.784 4.340 0.010 0.000 0.297 324 R C -0.857 175.402 176.300 -0.069 0.000 0.951 324 R CA -0.095 55.987 56.100 -0.031 0.000 1.103 324 R CB -0.238 30.047 30.300 -0.026 0.000 1.283 324 R HN 0.499 nan 8.270 nan 0.000 0.534 325 L N 1.189 122.358 121.223 -0.090 0.000 2.415 325 L HA 0.651 4.997 4.340 0.010 0.000 0.256 325 L C -0.909 175.860 176.870 -0.168 0.000 1.010 325 L CA -1.201 53.556 54.840 -0.137 0.000 0.826 325 L CB 2.723 44.688 42.059 -0.157 0.000 1.405 325 L HN -0.053 nan 8.230 nan 0.000 0.410 326 I N 2.167 122.616 120.570 -0.202 0.000 2.586 326 I HA 0.363 4.539 4.170 0.010 0.000 0.288 326 I C -0.971 174.968 176.117 -0.298 0.000 1.147 326 I CA -0.287 60.850 61.300 -0.272 0.000 1.047 326 I CB 2.478 40.338 38.000 -0.235 0.000 1.244 326 I HN 0.411 nan 8.210 nan 0.000 0.429 327 I N 4.995 125.320 120.570 -0.408 0.000 2.281 327 I HA 0.330 4.506 4.170 0.010 0.000 0.293 327 I C 0.178 175.959 176.117 -0.559 0.000 1.085 327 I CA 0.200 61.168 61.300 -0.553 0.000 1.257 327 I CB 1.181 38.618 38.000 -0.939 0.000 1.430 327 I HN 0.570 nan 8.210 nan 0.000 0.489 328 T N 3.849 118.207 114.554 -0.327 0.000 2.900 328 T HA 0.374 4.730 4.350 0.010 0.000 0.303 328 T C 0.296 174.954 174.700 -0.071 0.000 1.142 328 T CA -0.326 61.692 62.100 -0.138 0.000 1.007 328 T CB 0.937 69.911 68.868 0.176 0.000 1.156 328 T HN 0.349 nan 8.240 nan 0.000 0.490 329 Y N 2.142 122.474 120.300 0.053 0.000 2.544 329 Y HA 0.340 4.896 4.550 0.010 0.000 0.286 329 Y C 1.806 177.740 175.900 0.057 0.000 1.141 329 Y CA 0.258 58.331 58.100 -0.045 0.000 1.299 329 Y CB -0.056 37.946 38.460 -0.763 0.000 1.030 329 Y HN 0.422 nan 8.280 nan 0.000 0.543 330 L N -0.400 121.018 121.223 0.326 0.000 2.645 330 L HA 0.119 4.464 4.340 0.010 0.000 0.234 330 L C 2.119 179.140 176.870 0.252 0.000 1.165 330 L CA 0.084 55.127 54.840 0.338 0.000 0.944 330 L CB -0.421 41.955 42.059 0.529 0.000 1.149 330 L HN 0.234 nan 8.230 nan 0.000 0.446 331 A N 1.093 124.000 122.820 0.144 0.000 1.877 331 A HA -0.078 4.248 4.320 0.010 0.000 0.216 331 A C -0.147 177.286 177.584 -0.251 0.000 1.186 331 A CA 1.265 53.276 52.037 -0.042 0.000 0.620 331 A CB -1.472 17.445 19.000 -0.138 0.000 0.822 331 A HN 0.263 nan 8.150 nan 0.000 0.443 332 P HA -0.178 nan 4.420 nan 0.000 0.216 332 P C 0.978 178.054 177.300 -0.373 0.000 1.157 332 P CA 1.768 64.611 63.100 -0.428 0.000 0.880 332 P CB -0.120 31.370 31.700 -0.349 0.000 0.791 333 E N -1.743 118.186 120.200 -0.452 0.000 2.106 333 E HA -0.111 4.245 4.350 0.010 0.000 0.192 333 E C 1.811 177.758 176.600 -1.088 0.000 0.984 333 E CA 0.948 56.804 56.400 -0.907 0.000 0.806 333 E CB -0.796 28.185 29.700 -1.198 0.000 0.750 333 E HN 0.204 nan 8.360 nan 0.000 0.458 334 F N 0.328 119.944 119.950 -0.555 0.000 2.146 334 F HA -0.050 4.483 4.527 0.010 0.000 0.298 334 F C 1.879 177.598 175.800 -0.135 0.000 1.096 334 F CA 0.831 58.686 58.000 -0.241 0.000 1.275 334 F CB -0.191 38.737 39.000 -0.120 0.000 1.008 334 F HN -0.005 nan 8.300 nan 0.000 0.480 335 L N -0.365 120.853 121.223 -0.009 0.000 2.349 335 L HA -0.223 4.122 4.340 0.010 0.000 0.220 335 L C 1.571 178.421 176.870 -0.034 0.000 1.130 335 L CA 0.986 55.809 54.840 -0.027 0.000 0.791 335 L CB -0.577 41.420 42.059 -0.103 0.000 0.918 335 L HN 0.153 nan 8.230 nan 0.000 0.444 336 D N -0.967 119.364 120.400 -0.115 0.000 2.255 336 D HA -0.132 4.513 4.640 0.010 0.000 0.224 336 D C 1.826 178.191 176.300 0.109 0.000 0.997 336 D CA 0.651 54.601 54.000 -0.083 0.000 0.906 336 D CB -0.184 40.461 40.800 -0.259 0.000 1.047 336 D HN 0.103 nan 8.370 nan 0.000 0.458 337 W N 1.759 123.096 121.300 0.062 0.000 2.290 337 W HA -0.168 4.498 4.660 0.009 0.000 0.328 337 W C 2.379 179.016 176.519 0.197 0.000 1.272 337 W CA 0.593 58.022 57.345 0.141 0.000 1.262 337 W CB -1.411 28.186 29.460 0.228 0.000 1.151 337 W HN 0.058 nan 8.180 nan 0.000 0.473 338 L N -0.272 121.236 121.223 0.475 0.000 2.189 338 L HA -0.241 4.105 4.340 0.010 0.000 0.214 338 L C 1.966 178.962 176.870 0.210 0.000 1.097 338 L CA 1.431 56.478 54.840 0.345 0.000 0.764 338 L CB -0.871 41.354 42.059 0.275 0.000 0.900 338 L HN -0.082 nan 8.230 nan 0.000 0.436 339 D N -0.015 120.488 120.400 0.172 0.000 2.183 339 D HA -0.060 4.586 4.640 0.010 0.000 0.203 339 D C 0.785 177.145 176.300 0.101 0.000 0.969 339 D CA 0.529 54.595 54.000 0.110 0.000 0.842 339 D CB 0.027 40.877 40.800 0.083 0.000 0.957 339 D HN 0.440 nan 8.370 nan 0.000 0.484 340 E N 0.678 120.952 120.200 0.124 0.000 2.418 340 E HA 0.241 4.597 4.350 0.010 0.000 0.261 340 E C 0.204 176.835 176.600 0.052 0.000 1.070 340 E CA 0.415 56.866 56.400 0.086 0.000 0.931 340 E CB 1.198 30.954 29.700 0.093 0.000 0.954 340 E HN 0.102 nan 8.360 nan 0.000 0.439 341 E N 0.287 120.500 120.200 0.021 0.000 2.350 341 E HA 0.167 4.523 4.350 0.010 0.000 0.243 341 E C -1.009 175.580 176.600 -0.019 0.000 0.959 341 E CA -0.774 55.626 56.400 -0.002 0.000 0.883 341 E CB 1.091 30.796 29.700 0.008 0.000 1.820 341 E HN 0.569 nan 8.360 nan 0.000 0.441 342 N N 0.000 118.685 118.700 -0.025 0.000 1.763 342 N HA 0.000 4.746 4.740 0.010 0.000 0.220 342 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 342 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667