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 2vrc_1_B DATA FIRST_RESID 1 DATA SEQUENCE FSIAVTGATG QLGGLVIQHL XAAVPASQII AIVRNVEKAS TLADQGVEVR DATA SEQUENCE HGDYNQPESL QKAFAGVSKL LFISGPHYDN TLLIVQHANV VKAARDAGVK DATA SEQUENCE HIAYTGYAFA EESIIPLAHV HLATEYAIRT TNIPYTFLRN ALYTDFFVNE DATA SEQUENCE GLRASTESGA IVTNAGSGIV NSVTRNELAL AAATVLTEEG HENKTYNLVS DATA SEQUENCE NQPWTFDELA QILSEVSGKK VVHQPVSFEE EKNFXVNAGV PEPFAEITAA DATA SEQUENCE IYDAISKGEA SKTSDDLQKL IGSLTPLKET VKQAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.817 175.800 0.028 0.000 0.967 1 F CA 0.000 58.014 58.000 0.022 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 S N 6.411 121.703 115.700 -0.681 0.000 2.557 2 S HA 0.746 5.216 4.470 0.001 0.000 0.291 2 S C -0.938 173.263 174.600 -0.665 0.000 1.116 2 S CA -0.577 57.308 58.200 -0.525 0.000 0.992 2 S CB 1.733 64.801 63.200 -0.219 0.000 1.028 2 S HN 0.496 nan 8.310 nan 0.000 0.484 3 I N 2.808 123.116 120.570 -0.436 0.000 2.330 3 I HA 0.573 4.743 4.170 0.001 0.000 0.289 3 I C 0.202 176.265 176.117 -0.089 0.000 1.001 3 I CA -0.508 60.658 61.300 -0.224 0.000 1.193 3 I CB 1.340 39.278 38.000 -0.105 0.000 1.345 3 I HN 0.632 nan 8.210 nan 0.000 0.461 4 A N 6.408 129.193 122.820 -0.058 0.000 2.312 4 A HA 0.832 5.153 4.320 0.001 0.000 0.326 4 A C -0.602 177.005 177.584 0.039 0.000 1.172 4 A CA -0.503 51.539 52.037 0.007 0.000 0.821 4 A CB 1.269 20.287 19.000 0.029 0.000 1.166 4 A HN 0.462 nan 8.150 nan 0.000 0.493 5 V N 2.508 122.468 119.914 0.076 0.000 2.443 5 V HA 0.428 4.549 4.120 0.001 0.000 0.293 5 V C 0.598 176.779 176.094 0.145 0.000 1.021 5 V CA -0.232 62.131 62.300 0.105 0.000 0.848 5 V CB 1.437 33.312 31.823 0.087 0.000 0.998 5 V HN 1.128 nan 8.190 nan 0.000 0.424 6 T N 0.881 115.559 114.554 0.207 0.000 2.828 6 T HA 0.497 4.847 4.350 0.001 0.000 0.290 6 T C 1.190 176.002 174.700 0.187 0.000 1.019 6 T CA 0.415 62.666 62.100 0.252 0.000 1.031 6 T CB 1.246 70.377 68.868 0.439 0.000 1.001 6 T HN 2.004 nan 8.240 nan 0.000 0.531 7 G N 0.359 109.233 108.800 0.123 0.000 2.283 7 G HA2 -0.107 3.854 3.960 0.001 0.000 0.280 7 G HA3 -0.107 3.854 3.960 0.001 0.000 0.280 7 G C 0.935 175.875 174.900 0.066 0.000 1.029 7 G CA 0.223 45.367 45.100 0.074 0.000 0.840 7 G HN 1.540 nan 8.290 nan 0.000 0.505 8 A N -0.738 122.120 122.820 0.063 0.000 2.172 8 A HA 0.226 4.546 4.320 0.001 0.000 0.216 8 A C 2.434 180.038 177.584 0.033 0.000 1.154 8 A CA 2.411 54.479 52.037 0.052 0.000 0.701 8 A CB -0.387 18.645 19.000 0.054 0.000 0.789 8 A HN 1.383 nan 8.150 nan 0.000 0.465 9 T N -3.291 111.279 114.554 0.027 0.000 3.037 9 T HA 0.353 4.704 4.350 0.001 0.000 0.251 9 T C 1.217 175.925 174.700 0.014 0.000 1.079 9 T CA 0.359 62.469 62.100 0.017 0.000 1.067 9 T CB -0.318 68.558 68.868 0.014 0.000 0.948 9 T HN 0.417 nan 8.240 nan 0.000 0.496 10 G N 0.904 109.717 108.800 0.023 0.000 2.750 10 G HA2 0.179 4.140 3.960 0.001 0.000 0.250 10 G HA3 0.179 4.140 3.960 0.001 0.000 0.250 10 G C 0.521 175.430 174.900 0.014 0.000 1.230 10 G CA -0.345 44.771 45.100 0.027 0.000 0.883 10 G HN 0.407 nan 8.290 nan 0.000 0.573 11 Q N -0.964 118.840 119.800 0.006 0.000 2.096 11 Q HA -0.051 4.290 4.340 0.001 0.000 0.197 11 Q C 2.554 178.516 176.000 -0.062 0.000 0.964 11 Q CA 0.627 56.410 55.803 -0.033 0.000 0.838 11 Q CB -0.180 28.528 28.738 -0.050 0.000 0.906 11 Q HN 0.436 nan 8.270 nan 0.000 0.444 12 L N 0.462 121.649 121.223 -0.059 0.000 2.005 12 L HA -0.042 4.299 4.340 0.001 0.000 0.207 12 L C 2.148 179.023 176.870 0.008 0.000 1.072 12 L CA 2.293 57.101 54.840 -0.054 0.000 0.744 12 L CB -1.131 40.933 42.059 0.008 0.000 0.895 12 L HN 0.185 nan 8.230 nan 0.000 0.433 13 G N -0.984 107.838 108.800 0.037 0.000 2.476 13 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 13 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 13 G C 1.537 176.458 174.900 0.035 0.000 1.164 13 G CA 0.811 45.942 45.100 0.052 0.000 0.768 13 G HN 0.627 nan 8.290 nan 0.000 0.560 14 G N 0.873 109.683 108.800 0.016 0.000 2.476 14 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 14 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 14 G C 1.836 176.728 174.900 -0.013 0.000 1.164 14 G CA 0.965 46.065 45.100 0.000 0.000 0.768 14 G HN 0.445 nan 8.290 nan 0.000 0.560 15 L N 0.158 121.372 121.223 -0.015 0.000 2.093 15 L HA -0.051 4.290 4.340 0.001 0.000 0.208 15 L C 2.984 179.886 176.870 0.052 0.000 1.085 15 L CA 0.215 55.039 54.840 -0.026 0.000 0.755 15 L CB -0.512 41.548 42.059 0.002 0.000 0.904 15 L HN 0.081 nan 8.230 nan 0.000 0.435 16 V N 0.302 120.273 119.914 0.095 0.000 2.287 16 V HA -0.319 3.801 4.120 0.001 0.000 0.248 16 V C 2.345 178.498 176.094 0.100 0.000 1.053 16 V CA 2.022 64.400 62.300 0.131 0.000 1.027 16 V CB -0.327 31.550 31.823 0.091 0.000 0.646 16 V HN 0.309 nan 8.190 nan 0.000 0.447 17 I N -0.721 119.880 120.570 0.052 0.000 2.226 17 I HA -0.294 3.876 4.170 0.001 0.000 0.245 17 I C 2.721 178.843 176.117 0.008 0.000 1.100 17 I CA 1.486 62.807 61.300 0.036 0.000 1.374 17 I CB -0.362 37.654 38.000 0.027 0.000 1.057 17 I HN 0.377 nan 8.210 nan 0.000 0.413 18 Q N -0.088 119.682 119.800 -0.049 0.000 2.062 18 Q HA -0.282 4.059 4.340 0.001 0.000 0.209 18 Q C 2.279 178.205 176.000 -0.123 0.000 0.996 18 Q CA 1.851 57.578 55.803 -0.127 0.000 0.859 18 Q CB -0.290 28.297 28.738 -0.252 0.000 0.920 18 Q HN 0.621 nan 8.270 nan 0.000 0.415 19 H N 0.094 119.168 119.070 0.007 0.000 2.326 19 H HA 0.010 4.567 4.556 0.001 0.000 0.301 19 H C 1.338 176.676 175.328 0.017 0.000 1.081 19 H CA 0.561 56.614 56.048 0.008 0.000 1.334 19 H CB -0.344 29.420 29.762 0.002 0.000 1.385 19 H HN 0.154 nan 8.280 nan 0.000 0.504 23 A N -0.286 122.570 122.820 0.060 0.000 2.127 23 A HA 0.613 4.934 4.320 0.001 0.000 0.204 23 A C 0.773 178.391 177.584 0.057 0.000 1.243 23 A CA 1.245 53.316 52.037 0.056 0.000 0.887 23 A CB -0.064 18.974 19.000 0.063 0.000 0.933 23 A HN 1.639 nan 8.150 nan 0.000 0.479 24 V N -3.068 116.887 119.914 0.069 0.000 3.078 24 V HA 0.680 4.801 4.120 0.001 0.000 0.311 24 V C -3.170 172.965 176.094 0.068 0.000 1.138 24 V CA -2.544 59.804 62.300 0.080 0.000 1.007 24 V CB 1.453 33.355 31.823 0.132 0.000 1.045 24 V HN 0.116 nan 8.190 nan 0.000 0.432 25 P HA 0.234 nan 4.420 nan 0.000 0.268 25 P C 0.903 178.238 177.300 0.059 0.000 1.204 25 P CA 0.541 63.675 63.100 0.056 0.000 0.768 25 P CB 1.223 32.956 31.700 0.055 0.000 0.842 26 A N 3.539 126.385 122.820 0.044 0.000 1.958 26 A HA -0.237 4.083 4.320 0.001 0.000 0.221 26 A C 2.118 179.726 177.584 0.040 0.000 1.178 26 A CA 2.387 54.447 52.037 0.038 0.000 0.642 26 A CB -1.583 17.434 19.000 0.028 0.000 0.816 26 A HN 0.674 nan 8.150 nan 0.000 0.453 27 S N -1.214 114.511 115.700 0.043 0.000 2.595 27 S HA -0.102 4.369 4.470 0.001 0.000 0.235 27 S C 1.411 176.041 174.600 0.049 0.000 0.974 27 S CA 1.225 59.450 58.200 0.042 0.000 0.942 27 S CB -0.245 62.981 63.200 0.043 0.000 0.766 27 S HN 0.722 nan 8.310 nan 0.000 0.536 28 Q N -0.158 119.679 119.800 0.062 0.000 2.247 28 Q HA 0.421 4.762 4.340 0.001 0.000 0.211 28 Q C -0.421 175.587 176.000 0.013 0.000 0.861 28 Q CA -0.031 55.812 55.803 0.067 0.000 0.949 28 Q CB 0.558 29.400 28.738 0.173 0.000 1.115 28 Q HN 0.606 nan 8.270 nan 0.000 0.507 29 I N 1.077 121.662 120.570 0.025 0.000 2.392 29 I HA 0.335 4.505 4.170 0.001 0.000 0.295 29 I C -0.396 175.729 176.117 0.013 0.000 0.985 29 I CA -0.602 60.707 61.300 0.015 0.000 1.221 29 I CB 1.470 39.490 38.000 0.033 0.000 1.366 29 I HN -0.075 nan 8.210 nan 0.000 0.467 30 I N 5.132 125.708 120.570 0.010 0.000 2.436 30 I HA 0.508 4.678 4.170 0.001 0.000 0.289 30 I C -0.017 176.128 176.117 0.046 0.000 1.010 30 I CA -0.543 60.773 61.300 0.028 0.000 1.098 30 I CB 1.884 39.900 38.000 0.028 0.000 1.266 30 I HN 0.628 nan 8.210 nan 0.000 0.434 31 A N 7.881 130.731 122.820 0.049 0.000 2.274 31 A HA 0.768 5.089 4.320 0.001 0.000 0.309 31 A C -0.511 177.114 177.584 0.068 0.000 1.226 31 A CA -0.333 51.738 52.037 0.057 0.000 0.853 31 A CB 0.291 19.318 19.000 0.045 0.000 1.146 31 A HN 0.675 nan 8.150 nan 0.000 0.518 32 I N 3.450 124.072 120.570 0.087 0.000 2.378 32 I HA 0.532 4.702 4.170 0.001 0.000 0.291 32 I C -0.256 175.889 176.117 0.046 0.000 0.992 32 I CA -0.679 60.671 61.300 0.082 0.000 1.154 32 I CB 1.726 39.820 38.000 0.158 0.000 1.315 32 I HN 0.559 nan 8.210 nan 0.000 0.448 33 V N 2.441 122.359 119.914 0.007 0.000 3.159 33 V HA 0.529 4.649 4.120 0.001 0.000 0.308 33 V C 0.465 176.537 176.094 -0.036 0.000 1.190 33 V CA -0.888 61.409 62.300 -0.005 0.000 1.037 33 V CB 2.136 33.975 31.823 0.028 0.000 1.060 33 V HN 0.692 nan 8.190 nan 0.000 0.437 34 R N 0.359 120.844 120.500 -0.026 0.000 2.090 34 R HA 0.154 4.495 4.340 0.001 0.000 0.228 34 R C 0.749 177.170 176.300 0.202 0.000 1.110 34 R CA 1.264 57.385 56.100 0.035 0.000 0.973 34 R CB 0.088 30.396 30.300 0.013 0.000 0.869 34 R HN 0.818 nan 8.270 nan 0.000 0.440 35 N N 0.525 119.290 118.700 0.109 0.000 2.626 35 N HA 0.002 4.743 4.740 0.001 0.000 0.242 35 N C 0.723 176.274 175.510 0.068 0.000 1.005 35 N CA -0.042 53.058 53.050 0.084 0.000 0.905 35 N CB 1.836 40.349 38.487 0.044 0.000 1.128 35 N HN -0.008 nan 8.380 nan 0.000 0.512 36 V N 2.459 122.420 119.914 0.078 0.000 2.515 36 V HA -0.101 4.019 4.120 0.001 0.000 0.250 36 V C 1.869 177.981 176.094 0.031 0.000 1.058 36 V CA 2.110 64.445 62.300 0.057 0.000 1.064 36 V CB -0.436 31.426 31.823 0.064 0.000 0.675 36 V HN 0.710 nan 8.190 nan 0.000 0.461 37 E N 0.663 120.874 120.200 0.019 0.000 2.118 37 E HA -0.285 4.066 4.350 0.001 0.000 0.195 37 E C 2.168 178.775 176.600 0.011 0.000 0.992 37 E CA 1.839 58.245 56.400 0.011 0.000 0.804 37 E CB -0.255 29.447 29.700 0.003 0.000 0.741 37 E HN 0.712 nan 8.360 nan 0.000 0.458 38 K N -0.438 119.971 120.400 0.014 0.000 2.288 38 K HA 0.025 4.346 4.320 0.001 0.000 0.201 38 K C 1.587 178.194 176.600 0.012 0.000 1.048 38 K CA 0.724 57.018 56.287 0.011 0.000 0.956 38 K CB 0.217 32.723 32.500 0.011 0.000 0.746 38 K HN 0.130 nan 8.250 nan 0.000 0.461 39 A N 1.179 124.010 122.820 0.017 0.000 2.307 39 A HA 0.005 4.326 4.320 0.001 0.000 0.218 39 A C 1.807 179.400 177.584 0.015 0.000 1.228 39 A CA 0.326 52.373 52.037 0.018 0.000 0.857 39 A CB -0.326 18.689 19.000 0.025 0.000 0.897 39 A HN 0.269 nan 8.150 nan 0.000 0.495 40 S N -1.112 114.596 115.700 0.013 0.000 2.465 40 S HA -0.169 4.301 4.470 0.001 0.000 0.241 40 S C 1.706 176.311 174.600 0.009 0.000 1.000 40 S CA 2.042 60.249 58.200 0.011 0.000 0.964 40 S CB -0.830 62.375 63.200 0.008 0.000 0.763 40 S HN 0.416 nan 8.310 nan 0.000 0.512 41 T N 1.599 116.157 114.554 0.007 0.000 2.904 41 T HA 0.220 4.570 4.350 0.001 0.000 0.267 41 T C 1.549 176.252 174.700 0.006 0.000 1.059 41 T CA 0.980 63.082 62.100 0.004 0.000 1.137 41 T CB -0.458 68.410 68.868 0.001 0.000 0.879 41 T HN 0.425 nan 8.240 nan 0.000 0.467 42 L N 0.607 121.835 121.223 0.009 0.000 2.017 42 L HA -0.046 4.295 4.340 0.001 0.000 0.208 42 L C 3.065 179.943 176.870 0.014 0.000 1.073 42 L CA 1.410 56.256 54.840 0.011 0.000 0.745 42 L CB -0.715 41.353 42.059 0.016 0.000 0.894 42 L HN 0.231 nan 8.230 nan 0.000 0.432 43 A N -0.311 122.518 122.820 0.015 0.000 1.940 43 A HA -0.261 4.059 4.320 0.001 0.000 0.219 43 A C 1.976 179.567 177.584 0.012 0.000 1.176 43 A CA 2.007 54.053 52.037 0.015 0.000 0.631 43 A CB -0.595 18.414 19.000 0.016 0.000 0.814 43 A HN 0.396 nan 8.150 nan 0.000 0.446 44 D N -0.578 119.828 120.400 0.009 0.000 2.182 44 D HA -0.149 4.491 4.640 0.001 0.000 0.201 44 D C 1.734 178.039 176.300 0.008 0.000 0.986 44 D CA 1.403 55.407 54.000 0.008 0.000 0.847 44 D CB -0.174 40.629 40.800 0.005 0.000 0.942 44 D HN 0.642 nan 8.370 nan 0.000 0.467 45 Q N -0.975 118.830 119.800 0.008 0.000 2.365 45 Q HA 0.241 4.581 4.340 0.001 0.000 0.203 45 Q C 0.944 176.952 176.000 0.013 0.000 0.929 45 Q CA 0.360 56.168 55.803 0.009 0.000 0.948 45 Q CB 0.881 29.623 28.738 0.006 0.000 1.043 45 Q HN 0.279 nan 8.270 nan 0.000 0.505 46 G N -0.006 108.802 108.800 0.014 0.000 2.131 46 G HA2 -0.211 3.749 3.960 0.001 0.000 0.223 46 G HA3 -0.211 3.749 3.960 0.001 0.000 0.223 46 G C -0.121 174.791 174.900 0.021 0.000 0.990 46 G CA -0.195 44.916 45.100 0.018 0.000 0.671 46 G HN 0.194 nan 8.290 nan 0.000 0.521 47 V N 1.358 121.284 119.914 0.020 0.000 2.348 47 V HA 0.394 4.514 4.120 0.001 0.000 0.270 47 V C 0.830 176.939 176.094 0.025 0.000 1.037 47 V CA -0.423 61.891 62.300 0.023 0.000 0.872 47 V CB 1.512 33.349 31.823 0.023 0.000 1.002 47 V HN 0.489 nan 8.190 nan 0.000 0.464 48 E N 4.425 124.641 120.200 0.026 0.000 2.465 48 E HA 0.176 4.526 4.350 0.001 0.000 0.260 48 E C -0.992 175.628 176.600 0.033 0.000 0.980 48 E CA -0.193 56.224 56.400 0.028 0.000 0.927 48 E CB 0.925 30.641 29.700 0.027 0.000 0.934 48 E HN 0.487 nan 8.360 nan 0.000 0.459 49 V N 5.847 125.781 119.914 0.034 0.000 2.384 49 V HA 0.410 4.530 4.120 0.001 0.000 0.287 49 V C 0.004 176.127 176.094 0.048 0.000 1.020 49 V CA -0.575 61.749 62.300 0.041 0.000 0.850 49 V CB 1.392 33.237 31.823 0.037 0.000 0.987 49 V HN 0.687 nan 8.190 nan 0.000 0.436 50 R N 1.390 121.923 120.500 0.055 0.000 2.711 50 R HA 0.502 4.842 4.340 0.001 0.000 0.284 50 R C -0.623 175.719 176.300 0.070 0.000 0.968 50 R CA -0.936 55.200 56.100 0.060 0.000 0.924 50 R CB 1.509 31.838 30.300 0.050 0.000 1.162 50 R HN 0.854 nan 8.270 nan 0.000 0.465 51 H N 0.179 119.245 119.070 -0.007 0.000 2.690 51 H HA 0.456 5.012 4.556 0.001 0.000 0.314 51 H C -0.547 174.760 175.328 -0.035 0.000 1.069 51 H CA 0.138 56.176 56.048 -0.016 0.000 1.436 51 H CB 0.979 30.730 29.762 -0.019 0.000 1.462 51 H HN 0.684 nan 8.280 nan 0.000 0.511 52 G N 4.338 112.778 108.800 -0.601 0.000 2.723 52 G HA2 0.307 4.267 3.960 0.001 0.000 0.295 52 G HA3 0.307 4.267 3.960 0.001 0.000 0.295 52 G C -1.636 172.972 174.900 -0.486 0.000 1.464 52 G CA -0.701 44.111 45.100 -0.480 0.000 1.012 52 G HN 0.697 nan 8.290 nan 0.000 0.522 53 D N 1.653 121.824 120.400 -0.382 0.000 2.492 53 D HA 0.270 4.911 4.640 0.001 0.000 0.248 53 D C 0.414 176.750 176.300 0.061 0.000 1.101 53 D CA -0.726 53.176 54.000 -0.162 0.000 0.840 53 D CB 1.249 42.004 40.800 -0.076 0.000 1.209 53 D HN 0.224 nan 8.370 nan 0.000 0.524 54 Y N 2.453 122.730 120.300 -0.040 0.000 2.403 54 Y HA -0.089 4.461 4.550 0.001 0.000 0.291 54 Y C 1.497 177.387 175.900 -0.017 0.000 1.143 54 Y CA 0.864 58.958 58.100 -0.009 0.000 1.257 54 Y CB -0.757 37.752 38.460 0.082 0.000 0.984 54 Y HN 0.506 nan 8.280 nan 0.000 0.550 55 N N -0.208 118.574 118.700 0.136 0.000 2.521 55 N HA -0.033 4.708 4.740 0.001 0.000 0.188 55 N C -0.015 175.516 175.510 0.035 0.000 1.146 55 N CA 0.224 53.312 53.050 0.064 0.000 0.893 55 N CB 0.007 38.523 38.487 0.049 0.000 0.975 55 N HN 0.261 nan 8.380 nan 0.000 0.451 56 Q N -0.408 119.409 119.800 0.028 0.000 2.932 56 Q HA 0.222 4.563 4.340 0.001 0.000 0.248 56 Q C -1.965 174.015 176.000 -0.033 0.000 0.982 56 Q CA -1.842 53.965 55.803 0.006 0.000 0.730 56 Q CB 1.719 30.477 28.738 0.032 0.000 1.249 56 Q HN 0.015 nan 8.270 nan 0.000 0.476 57 P HA -0.277 nan 4.420 nan 0.000 0.218 57 P C 0.504 177.758 177.300 -0.077 0.000 1.154 57 P CA 1.516 64.579 63.100 -0.062 0.000 0.872 57 P CB 0.415 32.091 31.700 -0.039 0.000 0.790 58 E N -0.460 119.712 120.200 -0.047 0.000 2.106 58 E HA -0.135 4.215 4.350 0.001 0.000 0.192 58 E C 2.204 178.771 176.600 -0.055 0.000 0.984 58 E CA 1.581 57.956 56.400 -0.041 0.000 0.806 58 E CB -0.422 29.269 29.700 -0.015 0.000 0.750 58 E HN 0.347 nan 8.360 nan 0.000 0.458 59 S N 0.920 116.590 115.700 -0.049 0.000 2.399 59 S HA -0.118 4.353 4.470 0.001 0.000 0.231 59 S C 2.048 176.526 174.600 -0.204 0.000 1.022 59 S CA 0.750 58.916 58.200 -0.056 0.000 0.983 59 S CB -0.364 62.818 63.200 -0.030 0.000 0.803 59 S HN 0.166 nan 8.310 nan 0.000 0.480 60 L N 0.625 121.668 121.223 -0.300 0.000 2.179 60 L HA 0.050 4.390 4.340 0.001 0.000 0.208 60 L C 3.031 179.565 176.870 -0.560 0.000 1.096 60 L CA 0.939 55.398 54.840 -0.634 0.000 0.779 60 L CB -0.625 41.042 42.059 -0.653 0.000 0.922 60 L HN 0.318 nan 8.230 nan 0.000 0.443 61 Q N 0.442 120.092 119.800 -0.249 0.000 2.152 61 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 61 Q C 2.079 178.030 176.000 -0.082 0.000 0.985 61 Q CA 1.765 57.501 55.803 -0.112 0.000 0.863 61 Q CB 0.007 28.710 28.738 -0.058 0.000 0.904 61 Q HN 0.477 nan 8.270 nan 0.000 0.422 62 K N -0.505 119.833 120.400 -0.104 0.000 2.166 62 K HA 0.080 4.400 4.320 0.001 0.000 0.201 62 K C 2.041 178.611 176.600 -0.050 0.000 1.052 62 K CA 0.733 56.990 56.287 -0.050 0.000 0.969 62 K CB 0.011 32.496 32.500 -0.026 0.000 0.761 62 K HN 0.082 nan 8.250 nan 0.000 0.459 63 A N 1.021 123.752 122.820 -0.148 0.000 1.933 63 A HA -0.131 4.190 4.320 0.001 0.000 0.218 63 A C 1.518 179.181 177.584 0.132 0.000 1.175 63 A CA 1.382 53.365 52.037 -0.090 0.000 0.628 63 A CB -0.482 18.369 19.000 -0.249 0.000 0.814 63 A HN 0.193 nan 8.150 nan 0.000 0.444 64 F N -0.157 119.780 119.950 -0.020 0.000 2.776 64 F HA 0.426 4.954 4.527 0.001 0.000 0.300 64 F C 1.529 177.317 175.800 -0.021 0.000 1.116 64 F CA -0.761 57.222 58.000 -0.028 0.000 1.375 64 F CB -1.170 37.804 39.000 -0.045 0.000 1.109 64 F HN 0.162 nan 8.300 nan 0.000 0.585 65 A N 0.385 123.291 122.820 0.143 0.000 2.566 65 A HA 0.368 4.689 4.320 0.001 0.000 0.245 65 A C 1.710 179.331 177.584 0.062 0.000 1.056 65 A CA 0.838 52.923 52.037 0.080 0.000 0.757 65 A CB -0.833 18.195 19.000 0.047 0.000 0.979 65 A HN 0.926 nan 8.150 nan 0.000 0.508 66 G N 0.950 109.778 108.800 0.047 0.000 2.175 66 G HA2 -0.125 3.835 3.960 0.001 0.000 0.265 66 G HA3 -0.125 3.835 3.960 0.001 0.000 0.265 66 G C 0.648 175.550 174.900 0.004 0.000 0.979 66 G CA 0.861 45.978 45.100 0.028 0.000 0.663 66 G HN 2.367 nan 8.290 nan 0.000 0.533 67 V N -0.272 119.646 119.914 0.006 0.000 2.614 67 V HA 0.711 4.831 4.120 0.001 0.000 0.291 67 V C 1.238 177.285 176.094 -0.080 0.000 1.049 67 V CA 1.209 63.476 62.300 -0.054 0.000 1.038 67 V CB 1.471 33.265 31.823 -0.047 0.000 0.980 67 V HN 0.290 nan 8.190 nan 0.000 0.481 68 S N 4.319 119.923 115.700 -0.161 0.000 2.356 68 S HA 0.211 4.681 4.470 0.001 0.000 0.219 68 S C 0.540 175.107 174.600 -0.054 0.000 1.036 68 S CA 0.759 58.894 58.200 -0.108 0.000 0.965 68 S CB -0.069 63.020 63.200 -0.184 0.000 0.864 68 S HN 0.833 nan 8.310 nan 0.000 0.471 69 K N 0.860 121.190 120.400 -0.117 0.000 2.345 69 K HA 0.515 4.835 4.320 0.001 0.000 0.255 69 K C -1.650 174.924 176.600 -0.044 0.000 0.934 69 K CA -0.516 55.777 56.287 0.009 0.000 0.801 69 K CB 2.090 34.640 32.500 0.083 0.000 1.137 69 K HN 0.002 nan 8.250 nan 0.000 0.424 70 L N 4.184 125.383 121.223 -0.039 0.000 2.333 70 L HA 0.437 4.778 4.340 0.001 0.000 0.280 70 L C -1.558 175.325 176.870 0.022 0.000 1.004 70 L CA -0.897 53.889 54.840 -0.091 0.000 0.820 70 L CB 1.320 43.211 42.059 -0.280 0.000 1.247 70 L HN 0.538 nan 8.230 nan 0.000 0.416 71 L N 6.220 127.483 121.223 0.068 0.000 2.255 71 L HA 0.432 4.772 4.340 0.001 0.000 0.289 71 L C -1.191 175.815 176.870 0.226 0.000 1.046 71 L CA 0.037 54.960 54.840 0.139 0.000 0.816 71 L CB 0.583 42.714 42.059 0.120 0.000 1.197 71 L HN 0.578 nan 8.230 nan 0.000 0.427 72 F N 7.348 127.342 119.950 0.074 0.000 2.313 72 F HA 0.491 5.018 4.527 0.001 0.000 0.369 72 F C -0.437 175.454 175.800 0.152 0.000 1.109 72 F CA -1.741 56.330 58.000 0.118 0.000 1.132 72 F CB 0.090 39.149 39.000 0.098 0.000 1.291 72 F HN 0.296 nan 8.300 nan 0.000 0.496 73 I N 5.559 126.397 120.570 0.446 0.000 2.395 73 I HA 0.145 4.315 4.170 0.001 0.000 0.289 73 I C 0.591 176.861 176.117 0.254 0.000 1.023 73 I CA -0.574 60.839 61.300 0.187 0.000 1.350 73 I CB 1.227 39.345 38.000 0.197 0.000 1.409 73 I HN 0.618 nan 8.210 nan 0.000 0.507 74 S N 4.453 120.147 115.700 -0.010 0.000 2.572 74 S HA 0.261 4.731 4.470 0.001 0.000 0.279 74 S C 0.535 175.427 174.600 0.485 0.000 1.341 74 S CA -0.807 57.490 58.200 0.162 0.000 1.043 74 S CB 1.035 64.355 63.200 0.199 0.000 0.887 74 S HN 0.807 nan 8.310 nan 0.000 0.516 75 G N 1.691 111.010 108.800 0.865 0.000 2.484 75 G HA2 0.359 4.319 3.960 0.001 0.000 0.235 75 G HA3 0.359 4.319 3.960 0.001 0.000 0.235 75 G C -1.086 173.997 174.900 0.304 0.000 1.282 75 G CA -1.081 44.366 45.100 0.578 0.000 0.857 75 G HN 0.683 nan 8.290 nan 0.000 0.571 76 P HA -0.024 nan 4.420 nan 0.000 0.235 76 P C 0.670 178.052 177.300 0.136 0.000 1.177 76 P CA 0.137 63.324 63.100 0.145 0.000 0.785 76 P CB 0.149 31.908 31.700 0.098 0.000 0.885 77 H N 0.766 119.864 119.070 0.047 0.000 2.983 77 H HA -0.127 4.430 4.556 0.000 0.000 0.361 77 H C 0.951 176.260 175.328 -0.032 0.000 1.145 77 H CA 0.859 56.884 56.048 -0.037 0.000 1.404 77 H CB 0.574 30.250 29.762 -0.145 0.000 1.356 77 H HN 0.143 nan 8.280 nan 0.000 0.612 78 Y N 0.078 120.492 120.300 0.190 0.000 2.497 78 Y HA 0.151 4.701 4.550 0.000 0.000 0.265 78 Y C 0.595 176.616 175.900 0.203 0.000 1.111 78 Y CA -0.389 57.800 58.100 0.149 0.000 1.288 78 Y CB 0.312 38.806 38.460 0.058 0.000 1.082 78 Y HN 0.310 nan 8.280 nan 0.000 0.536 79 D N 2.012 122.282 120.400 -0.216 0.000 2.435 79 D HA 0.020 4.660 4.640 0.001 0.000 0.230 79 D C 0.339 176.539 176.300 -0.168 0.000 1.215 79 D CA 0.107 53.973 54.000 -0.222 0.000 0.947 79 D CB 0.011 40.524 40.800 -0.479 0.000 1.048 79 D HN 0.269 nan 8.370 nan 0.000 0.512 80 N N 1.639 120.297 118.700 -0.071 0.000 2.091 80 N HA -0.161 4.579 4.740 0.001 0.000 0.193 80 N C 1.402 176.833 175.510 -0.131 0.000 1.021 80 N CA 1.325 54.317 53.050 -0.098 0.000 0.862 80 N CB -0.049 38.406 38.487 -0.054 0.000 1.018 80 N HN 0.402 nan 8.380 nan 0.000 0.429 81 T N 1.406 115.895 114.554 -0.109 0.000 2.857 81 T HA -0.034 4.317 4.350 0.001 0.000 0.266 81 T C 1.967 176.579 174.700 -0.147 0.000 1.048 81 T CA 0.296 62.332 62.100 -0.105 0.000 1.139 81 T CB -0.236 68.590 68.868 -0.069 0.000 0.874 81 T HN 0.098 nan 8.240 nan 0.000 0.455 82 L N 1.074 122.172 121.223 -0.207 0.000 2.131 82 L HA 0.057 4.398 4.340 0.001 0.000 0.210 82 L C 2.029 178.747 176.870 -0.253 0.000 1.092 82 L CA 1.336 56.019 54.840 -0.261 0.000 0.759 82 L CB -0.749 41.044 42.059 -0.444 0.000 0.903 82 L HN 0.109 nan 8.230 nan 0.000 0.435 83 L N -0.493 120.564 121.223 -0.277 0.000 2.083 83 L HA -0.177 4.163 4.340 0.001 0.000 0.209 83 L C 2.322 178.969 176.870 -0.370 0.000 1.083 83 L CA 1.746 56.390 54.840 -0.327 0.000 0.752 83 L CB -0.574 41.282 42.059 -0.338 0.000 0.899 83 L HN 0.294 nan 8.230 nan 0.000 0.433 84 I N -2.103 118.324 120.570 -0.238 0.000 2.315 84 I HA -0.252 3.918 4.170 0.001 0.000 0.248 84 I C 2.250 178.320 176.117 -0.078 0.000 1.117 84 I CA 0.680 61.893 61.300 -0.145 0.000 1.404 84 I CB -0.197 37.743 38.000 -0.100 0.000 1.071 84 I HN -0.000 nan 8.210 nan 0.000 0.419 85 V N 0.173 120.034 119.914 -0.088 0.000 2.358 85 V HA -0.301 3.819 4.120 0.001 0.000 0.246 85 V C 2.381 178.458 176.094 -0.029 0.000 1.047 85 V CA 1.798 64.064 62.300 -0.056 0.000 1.035 85 V CB -0.719 31.063 31.823 -0.068 0.000 0.658 85 V HN 0.464 nan 8.190 nan 0.000 0.452 86 Q N -0.799 118.987 119.800 -0.024 0.000 2.050 86 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 86 Q C 2.219 178.265 176.000 0.077 0.000 0.980 86 Q CA 2.031 57.870 55.803 0.061 0.000 0.840 86 Q CB -0.290 28.552 28.738 0.172 0.000 0.898 86 Q HN 0.754 nan 8.270 nan 0.000 0.424 87 H N -0.267 118.800 119.070 -0.004 0.000 2.353 87 H HA -0.084 4.472 4.556 0.001 0.000 0.300 87 H C 2.170 177.469 175.328 -0.049 0.000 1.090 87 H CA 0.416 56.500 56.048 0.060 0.000 1.327 87 H CB 0.091 29.952 29.762 0.166 0.000 1.383 87 H HN 0.323 nan 8.280 nan 0.000 0.508 88 A N 1.717 124.582 122.820 0.075 0.000 1.883 88 A HA -0.247 4.074 4.320 0.001 0.000 0.217 88 A C 2.125 179.685 177.584 -0.039 0.000 1.186 88 A CA 1.809 53.848 52.037 0.004 0.000 0.624 88 A CB -0.409 18.587 19.000 -0.006 0.000 0.822 88 A HN 0.417 nan 8.150 nan 0.000 0.444 89 N N 0.233 118.902 118.700 -0.052 0.000 2.094 89 N HA -0.151 4.590 4.740 0.001 0.000 0.191 89 N C 1.721 177.152 175.510 -0.131 0.000 1.023 89 N CA 1.711 54.715 53.050 -0.076 0.000 0.857 89 N CB -0.789 37.660 38.487 -0.064 0.000 1.013 89 N HN 0.288 nan 8.380 nan 0.000 0.426 90 V N 0.891 120.645 119.914 -0.267 0.000 2.295 90 V HA -0.179 3.941 4.120 0.001 0.000 0.246 90 V C 2.490 178.440 176.094 -0.240 0.000 1.049 90 V CA 1.233 63.288 62.300 -0.407 0.000 1.024 90 V CB -0.580 30.509 31.823 -1.223 0.000 0.648 90 V HN 0.067 nan 8.190 nan 0.000 0.447 91 V N 0.228 120.005 119.914 -0.228 0.000 2.261 91 V HA -0.327 3.793 4.120 0.001 0.000 0.246 91 V C 2.440 178.505 176.094 -0.050 0.000 1.047 91 V CA 2.580 64.812 62.300 -0.113 0.000 1.015 91 V CB -0.726 31.071 31.823 -0.043 0.000 0.642 91 V HN 0.620 nan 8.190 nan 0.000 0.446 92 K N 0.538 120.917 120.400 -0.035 0.000 2.097 92 K HA -0.150 4.170 4.320 0.001 0.000 0.206 92 K C 2.074 178.684 176.600 0.015 0.000 1.049 92 K CA 1.612 57.893 56.287 -0.010 0.000 0.933 92 K CB -0.375 32.116 32.500 -0.015 0.000 0.717 92 K HN 0.406 nan 8.250 nan 0.000 0.442 93 A N 0.844 123.686 122.820 0.037 0.000 1.930 93 A HA -0.019 4.302 4.320 0.001 0.000 0.217 93 A C 2.337 180.061 177.584 0.233 0.000 1.175 93 A CA 1.609 53.712 52.037 0.110 0.000 0.627 93 A CB -0.786 18.245 19.000 0.051 0.000 0.815 93 A HN 0.488 nan 8.150 nan 0.000 0.443 94 A N -0.367 122.555 122.820 0.170 0.000 1.898 94 A HA -0.140 4.180 4.320 0.001 0.000 0.216 94 A C 2.278 179.861 177.584 -0.002 0.000 1.181 94 A CA 1.624 53.650 52.037 -0.018 0.000 0.620 94 A CB -0.511 18.345 19.000 -0.240 0.000 0.819 94 A HN 0.388 nan 8.150 nan 0.000 0.442 95 R N 0.412 120.915 120.500 0.005 0.000 2.082 95 R HA -0.173 4.167 4.340 0.001 0.000 0.234 95 R C 1.381 177.695 176.300 0.024 0.000 1.136 95 R CA 2.246 58.353 56.100 0.011 0.000 0.935 95 R CB -1.007 29.299 30.300 0.009 0.000 0.842 95 R HN 0.461 nan 8.270 nan 0.000 0.430 96 D N 0.126 120.545 120.400 0.032 0.000 2.182 96 D HA -0.124 4.516 4.640 0.001 0.000 0.201 96 D C 1.361 177.686 176.300 0.042 0.000 0.986 96 D CA 1.547 55.567 54.000 0.032 0.000 0.847 96 D CB -0.135 40.682 40.800 0.028 0.000 0.942 96 D HN 0.396 nan 8.370 nan 0.000 0.467 97 A N -0.425 122.433 122.820 0.063 0.000 2.251 97 A HA 0.412 4.732 4.320 0.001 0.000 0.209 97 A C 1.665 179.276 177.584 0.046 0.000 1.187 97 A CA 0.865 52.945 52.037 0.070 0.000 0.823 97 A CB -0.216 18.865 19.000 0.134 0.000 0.846 97 A HN 0.211 nan 8.150 nan 0.000 0.486 98 G N -0.473 108.346 108.800 0.032 0.000 2.221 98 G HA2 -0.194 3.766 3.960 0.001 0.000 0.265 98 G HA3 -0.194 3.766 3.960 0.001 0.000 0.265 98 G C 0.207 175.117 174.900 0.016 0.000 1.041 98 G CA 0.187 45.302 45.100 0.024 0.000 0.807 98 G HN 0.752 nan 8.290 nan 0.000 0.502 99 V N 0.223 120.134 119.914 -0.004 0.000 2.694 99 V HA 0.071 4.192 4.120 0.001 0.000 0.306 99 V C 1.624 177.721 176.094 0.005 0.000 1.054 99 V CA 0.797 63.079 62.300 -0.029 0.000 1.161 99 V CB 1.166 32.923 31.823 -0.110 0.000 0.916 99 V HN 0.335 nan 8.190 nan 0.000 0.490 100 K N 2.374 122.794 120.400 0.035 0.000 2.323 100 K HA 0.136 4.456 4.320 0.001 0.000 0.197 100 K C 0.337 177.020 176.600 0.140 0.000 1.043 100 K CA 0.557 56.890 56.287 0.078 0.000 0.997 100 K CB 0.027 32.584 32.500 0.094 0.000 0.807 100 K HN 0.843 nan 8.250 nan 0.000 0.497 101 H N -0.734 118.344 119.070 0.013 0.000 3.042 101 H HA 0.422 4.979 4.556 0.001 0.000 0.345 101 H C -1.457 173.887 175.328 0.026 0.000 1.052 101 H CA -0.484 55.578 56.048 0.024 0.000 1.311 101 H CB 0.852 30.638 29.762 0.041 0.000 1.810 101 H HN -0.154 nan 8.280 nan 0.000 0.505 102 I N 4.216 124.536 120.570 -0.415 0.000 2.362 102 I HA 0.578 4.748 4.170 0.001 0.000 0.289 102 I C -0.218 175.775 176.117 -0.207 0.000 0.994 102 I CA -0.879 60.303 61.300 -0.197 0.000 1.158 102 I CB 1.666 39.651 38.000 -0.026 0.000 1.315 102 I HN 0.670 nan 8.210 nan 0.000 0.451 103 A N 6.417 129.237 122.820 0.001 0.000 2.292 103 A HA 0.626 4.946 4.320 0.001 0.000 0.319 103 A C -1.435 176.297 177.584 0.248 0.000 1.206 103 A CA -0.331 51.786 52.037 0.134 0.000 0.835 103 A CB 0.705 19.806 19.000 0.168 0.000 1.164 103 A HN 0.645 nan 8.150 nan 0.000 0.505 104 Y N 2.057 122.442 120.300 0.141 0.000 2.391 104 Y HA 0.508 5.058 4.550 0.001 0.000 0.341 104 Y C 0.382 176.269 175.900 -0.022 0.000 0.965 104 Y CA -0.533 57.568 58.100 0.001 0.000 1.067 104 Y CB 1.889 40.327 38.460 -0.036 0.000 1.199 104 Y HN 0.705 nan 8.280 nan 0.000 0.450 105 T N 2.925 116.989 114.554 -0.817 0.000 2.782 105 T HA 0.656 5.006 4.350 0.001 0.000 0.298 105 T C 0.491 174.569 174.700 -1.035 0.000 0.944 105 T CA 0.019 61.726 62.100 -0.656 0.000 1.001 105 T CB 0.312 68.981 68.868 -0.332 0.000 0.932 105 T HN 0.857 nan 8.240 nan 0.000 0.524 106 G N 1.819 110.198 108.800 -0.701 0.000 2.940 106 G HA2 0.527 4.488 3.960 0.001 0.000 0.164 106 G HA3 0.527 4.488 3.960 0.001 0.000 0.164 106 G C -1.596 172.910 174.900 -0.656 0.000 1.326 106 G CA -1.089 43.647 45.100 -0.607 0.000 1.020 106 G HN 0.749 nan 8.290 nan 0.000 0.586 107 Y N 0.523 120.461 120.300 -0.603 0.000 2.329 107 Y HA 0.578 5.128 4.550 0.001 0.000 0.328 107 Y C 0.254 176.007 175.900 -0.244 0.000 0.992 107 Y CA -0.991 56.835 58.100 -0.457 0.000 1.151 107 Y CB 1.278 39.489 38.460 -0.417 0.000 1.150 107 Y HN 0.705 nan 8.280 nan 0.000 0.450 108 A N 4.859 127.429 122.820 -0.417 0.000 2.540 108 A HA 0.256 4.576 4.320 0.001 0.000 0.239 108 A C -0.078 177.400 177.584 -0.177 0.000 1.061 108 A CA 0.292 52.084 52.037 -0.408 0.000 0.758 108 A CB -0.712 18.052 19.000 -0.394 0.000 0.991 108 A HN 1.016 nan 8.150 nan 0.000 0.502 109 F N -0.374 119.587 119.950 0.018 0.000 3.090 109 F HA -0.318 4.209 4.527 0.001 0.000 0.282 109 F C 1.669 177.557 175.800 0.147 0.000 0.923 109 F CA 0.635 58.672 58.000 0.061 0.000 0.977 109 F CB -1.969 37.047 39.000 0.027 0.000 0.954 109 F HN 0.772 nan 8.300 nan 0.000 0.695 110 A N -0.638 122.345 122.820 0.272 0.000 1.978 110 A HA -0.193 4.127 4.320 0.001 0.000 0.220 110 A C 2.056 179.753 177.584 0.188 0.000 1.170 110 A CA 1.990 54.203 52.037 0.293 0.000 0.636 110 A CB -0.328 18.793 19.000 0.202 0.000 0.810 110 A HN 0.513 nan 8.150 nan 0.000 0.448 111 E N -0.300 120.003 120.200 0.171 0.000 2.268 111 E HA -0.114 4.236 4.350 0.001 0.000 0.195 111 E C 1.561 178.248 176.600 0.145 0.000 0.995 111 E CA 1.254 57.743 56.400 0.148 0.000 0.836 111 E CB -0.081 29.699 29.700 0.133 0.000 0.763 111 E HN 0.712 nan 8.360 nan 0.000 0.491 112 E N -0.387 119.913 120.200 0.167 0.000 2.474 112 E HA 0.120 4.470 4.350 0.001 0.000 0.195 112 E C 0.035 176.706 176.600 0.118 0.000 1.039 112 E CA -0.117 56.361 56.400 0.131 0.000 0.881 112 E CB 0.616 30.391 29.700 0.125 0.000 0.970 112 E HN -0.033 nan 8.360 nan 0.000 0.486 113 S N 0.300 116.081 115.700 0.134 0.000 2.617 113 S HA 0.247 4.717 4.470 0.001 0.000 0.269 113 S C 0.572 175.181 174.600 0.016 0.000 1.292 113 S CA -0.629 57.635 58.200 0.107 0.000 1.010 113 S CB 0.510 63.791 63.200 0.134 0.000 0.944 113 S HN 0.322 nan 8.310 nan 0.000 0.536 114 I N 1.469 122.040 120.570 0.002 0.000 3.424 114 I HA 0.556 4.726 4.170 0.001 0.000 0.339 114 I C -1.133 174.941 176.117 -0.072 0.000 1.549 114 I CA -0.337 60.949 61.300 -0.023 0.000 1.049 114 I CB 0.203 38.209 38.000 0.009 0.000 1.439 114 I HN 0.263 nan 8.210 nan 0.000 0.500 115 I N 1.273 121.740 120.570 -0.172 0.000 2.610 115 I HA 0.354 4.524 4.170 0.001 0.000 0.289 115 I C -2.065 173.828 176.117 -0.372 0.000 1.163 115 I CA -1.551 59.635 61.300 -0.191 0.000 1.044 115 I CB 2.070 40.002 38.000 -0.113 0.000 1.251 115 I HN -0.137 nan 8.210 nan 0.000 0.424 116 P HA -0.130 nan 4.420 nan 0.000 0.218 116 P C 1.813 178.932 177.300 -0.302 0.000 1.148 116 P CA 0.687 63.596 63.100 -0.317 0.000 0.822 116 P CB 0.530 32.169 31.700 -0.101 0.000 0.784 117 L N -0.101 120.975 121.223 -0.245 0.000 2.129 117 L HA -0.185 4.155 4.340 0.001 0.000 0.212 117 L C 2.155 178.839 176.870 -0.310 0.000 1.087 117 L CA 1.903 56.611 54.840 -0.219 0.000 0.757 117 L CB -1.513 40.472 42.059 -0.123 0.000 0.896 117 L HN -0.092 nan 8.230 nan 0.000 0.434 118 A N -1.447 121.030 122.820 -0.572 0.000 1.933 118 A HA -0.250 4.070 4.320 0.001 0.000 0.218 118 A C 2.077 179.567 177.584 -0.156 0.000 1.175 118 A CA 1.795 53.500 52.037 -0.554 0.000 0.628 118 A CB -1.010 17.609 19.000 -0.635 0.000 0.814 118 A HN 0.722 nan 8.150 nan 0.000 0.444 119 H N -1.164 117.831 119.070 -0.124 0.000 2.387 119 H HA -0.079 4.478 4.556 0.001 0.000 0.299 119 H C 2.050 177.331 175.328 -0.080 0.000 1.090 119 H CA 0.905 56.910 56.048 -0.071 0.000 1.332 119 H CB -0.031 29.694 29.762 -0.063 0.000 1.386 119 H HN 0.309 nan 8.280 nan 0.000 0.516 120 V N 0.951 120.842 119.914 -0.039 0.000 2.295 120 V HA -0.285 3.835 4.120 0.001 0.000 0.246 120 V C 2.230 178.247 176.094 -0.128 0.000 1.049 120 V CA 1.876 64.090 62.300 -0.144 0.000 1.024 120 V CB -0.466 31.183 31.823 -0.291 0.000 0.648 120 V HN 0.596 nan 8.190 nan 0.000 0.447 121 H N -0.425 118.664 119.070 0.032 0.000 2.326 121 H HA -0.032 4.524 4.556 0.001 0.000 0.301 121 H C 2.373 177.671 175.328 -0.050 0.000 1.081 121 H CA 1.727 57.820 56.048 0.075 0.000 1.334 121 H CB -0.314 29.496 29.762 0.079 0.000 1.385 121 H HN 0.317 nan 8.280 nan 0.000 0.504 122 L N 0.467 121.732 121.223 0.071 0.000 2.012 122 L HA -0.193 4.147 4.340 0.001 0.000 0.210 122 L C 2.953 179.838 176.870 0.026 0.000 1.073 122 L CA 1.188 56.024 54.840 -0.007 0.000 0.748 122 L CB -0.568 41.551 42.059 0.100 0.000 0.891 122 L HN 0.209 nan 8.230 nan 0.000 0.431 123 A N -0.666 122.193 122.820 0.065 0.000 1.940 123 A HA -0.223 4.098 4.320 0.001 0.000 0.219 123 A C 2.373 179.950 177.584 -0.012 0.000 1.176 123 A CA 2.451 54.529 52.037 0.069 0.000 0.631 123 A CB -0.939 18.072 19.000 0.018 0.000 0.814 123 A HN 0.436 nan 8.150 nan 0.000 0.446 124 T N -0.223 114.265 114.554 -0.110 0.000 2.777 124 T HA -0.108 4.243 4.350 0.001 0.000 0.266 124 T C 1.763 176.181 174.700 -0.471 0.000 1.040 124 T CA 1.456 63.397 62.100 -0.265 0.000 1.141 124 T CB -0.252 68.385 68.868 -0.385 0.000 0.868 124 T HN 0.641 nan 8.240 nan 0.000 0.444 125 E N 0.160 119.985 120.200 -0.626 0.000 2.085 125 E HA -0.163 4.188 4.350 0.001 0.000 0.194 125 E C 2.015 178.308 176.600 -0.511 0.000 0.994 125 E CA 1.307 57.142 56.400 -0.941 0.000 0.801 125 E CB -0.274 28.675 29.700 -1.251 0.000 0.743 125 E HN 0.558 nan 8.360 nan 0.000 0.453 126 Y N 0.529 120.694 120.300 -0.225 0.000 2.181 126 Y HA -0.202 4.348 4.550 0.001 0.000 0.288 126 Y C 2.421 178.268 175.900 -0.089 0.000 1.146 126 Y CA 1.050 59.081 58.100 -0.115 0.000 1.164 126 Y CB -0.717 37.692 38.460 -0.085 0.000 0.982 126 Y HN 0.048 nan 8.280 nan 0.000 0.515 127 A N 0.277 123.120 122.820 0.039 0.000 1.883 127 A HA -0.209 4.111 4.320 0.001 0.000 0.217 127 A C 2.284 179.870 177.584 0.003 0.000 1.186 127 A CA 2.040 54.084 52.037 0.012 0.000 0.624 127 A CB -1.141 17.850 19.000 -0.014 0.000 0.822 127 A HN 0.486 nan 8.150 nan 0.000 0.444 128 I N -0.991 119.559 120.570 -0.032 0.000 2.226 128 I HA -0.283 3.888 4.170 0.001 0.000 0.245 128 I C 2.737 178.882 176.117 0.047 0.000 1.100 128 I CA 1.435 62.748 61.300 0.023 0.000 1.374 128 I CB -0.359 37.695 38.000 0.090 0.000 1.057 128 I HN 0.303 nan 8.210 nan 0.000 0.413 129 R N 0.372 120.894 120.500 0.037 0.000 2.117 129 R HA -0.205 4.135 4.340 0.001 0.000 0.243 129 R C 2.359 178.699 176.300 0.068 0.000 1.143 129 R CA 2.114 58.238 56.100 0.039 0.000 0.968 129 R CB -0.895 29.433 30.300 0.046 0.000 0.863 129 R HN 0.538 nan 8.270 nan 0.000 0.444 130 T N -1.536 113.056 114.554 0.063 0.000 2.929 130 T HA -0.133 4.217 4.350 0.001 0.000 0.271 130 T C 1.906 176.630 174.700 0.041 0.000 1.085 130 T CA 1.638 63.768 62.100 0.050 0.000 1.125 130 T CB -0.433 68.457 68.868 0.037 0.000 0.874 130 T HN 0.423 nan 8.240 nan 0.000 0.494 131 T N -0.822 113.756 114.554 0.041 0.000 3.067 131 T HA 0.078 4.428 4.350 0.001 0.000 0.261 131 T C 1.154 175.879 174.700 0.042 0.000 1.110 131 T CA 0.568 62.689 62.100 0.034 0.000 1.113 131 T CB -0.418 68.466 68.868 0.027 0.000 0.917 131 T HN 0.446 nan 8.240 nan 0.000 0.499 132 N N 0.510 119.245 118.700 0.059 0.000 2.863 132 N HA -0.132 4.609 4.740 0.001 0.000 0.245 132 N C -0.427 175.123 175.510 0.065 0.000 1.001 132 N CA 0.811 53.901 53.050 0.065 0.000 0.901 132 N CB -1.997 36.519 38.487 0.048 0.000 1.124 132 N HN 0.562 nan 8.380 nan 0.000 0.582 133 I N 2.236 122.844 120.570 0.064 0.000 2.533 133 I HA 0.110 4.280 4.170 0.001 0.000 0.284 133 I C -1.735 174.422 176.117 0.066 0.000 1.109 133 I CA -1.336 59.995 61.300 0.051 0.000 1.412 133 I CB 0.345 38.360 38.000 0.025 0.000 1.396 133 I HN -0.238 nan 8.210 nan 0.000 0.543 134 P HA -0.020 nan 4.420 nan 0.000 0.264 134 P C -1.336 175.889 177.300 -0.124 0.000 1.183 134 P CA 0.459 63.554 63.100 -0.007 0.000 0.763 134 P CB 0.173 31.929 31.700 0.093 0.000 0.807 135 Y N -0.764 119.383 120.300 -0.255 0.000 2.576 135 Y HA 0.833 5.384 4.550 0.001 0.000 0.346 135 Y C -0.882 174.771 175.900 -0.411 0.000 1.018 135 Y CA -1.180 56.634 58.100 -0.476 0.000 1.050 135 Y CB 0.953 39.066 38.460 -0.578 0.000 1.280 135 Y HN 0.138 nan 8.280 nan 0.000 0.474 136 T N 3.161 117.650 114.554 -0.108 0.000 2.949 136 T HA 0.418 4.768 4.350 0.001 0.000 0.300 136 T C -1.311 173.507 174.700 0.196 0.000 0.988 136 T CA -0.460 61.656 62.100 0.027 0.000 0.993 136 T CB 0.134 69.130 68.868 0.215 0.000 0.984 136 T HN 0.574 nan 8.240 nan 0.000 0.442 137 F N 3.336 123.419 119.950 0.221 0.000 2.368 137 F HA 0.350 4.877 4.527 0.001 0.000 0.362 137 F C 0.422 176.268 175.800 0.077 0.000 1.137 137 F CA -1.079 56.994 58.000 0.122 0.000 1.161 137 F CB 0.365 39.395 39.000 0.051 0.000 1.265 137 F HN 0.265 nan 8.300 nan 0.000 0.530 138 L N 5.642 127.009 121.223 0.239 0.000 2.356 138 L HA 0.301 4.642 4.340 0.001 0.000 0.282 138 L C 0.242 177.108 176.870 -0.008 0.000 1.132 138 L CA -0.180 54.736 54.840 0.127 0.000 0.923 138 L CB -0.066 42.034 42.059 0.069 0.000 1.278 138 L HN 0.468 nan 8.230 nan 0.000 0.436 139 R N 2.330 122.823 120.500 -0.013 0.000 2.419 139 R HA 0.178 4.519 4.340 0.001 0.000 0.305 139 R C -0.399 175.793 176.300 -0.180 0.000 1.242 139 R CA -0.608 55.407 56.100 -0.142 0.000 1.105 139 R CB -0.053 30.148 30.300 -0.165 0.000 1.116 139 R HN 0.458 nan 8.270 nan 0.000 0.523 140 N N 1.619 120.201 118.700 -0.197 0.000 2.513 140 N HA 0.085 4.825 4.740 0.001 0.000 0.268 140 N C 0.074 175.447 175.510 -0.229 0.000 1.180 140 N CA 0.074 53.030 53.050 -0.157 0.000 0.948 140 N CB 1.040 39.466 38.487 -0.102 0.000 1.083 140 N HN 0.532 nan 8.380 nan 0.000 0.455 141 A N 2.160 124.897 122.820 -0.138 0.000 2.346 141 A HA 0.339 4.659 4.320 0.001 0.000 0.252 141 A C 0.516 177.994 177.584 -0.176 0.000 1.089 141 A CA -0.544 51.408 52.037 -0.141 0.000 0.797 141 A CB 0.047 19.036 19.000 -0.019 0.000 1.047 141 A HN 0.676 nan 8.150 nan 0.000 0.494 142 L N 0.277 121.407 121.223 -0.156 0.000 2.554 142 L HA -0.056 4.284 4.340 0.001 0.000 0.293 142 L C -0.594 176.308 176.870 0.053 0.000 1.252 142 L CA 0.138 54.900 54.840 -0.131 0.000 0.862 142 L CB -0.193 41.924 42.059 0.097 0.000 1.113 142 L HN 0.572 nan 8.230 nan 0.000 0.510 143 Y N 0.929 121.286 120.300 0.096 0.000 2.359 143 Y HA 0.062 4.612 4.550 0.001 0.000 0.334 143 Y C 1.734 177.791 175.900 0.262 0.000 1.058 143 Y CA -0.805 57.376 58.100 0.136 0.000 1.244 143 Y CB 0.401 38.913 38.460 0.087 0.000 1.187 143 Y HN 0.565 nan 8.280 nan 0.000 0.510 144 T N 1.289 116.114 114.554 0.452 0.000 2.737 144 T HA -0.224 4.126 4.350 0.001 0.000 0.269 144 T C 0.891 175.817 174.700 0.376 0.000 1.040 144 T CA 2.113 64.496 62.100 0.472 0.000 1.142 144 T CB -0.235 68.813 68.868 0.299 0.000 0.861 144 T HN 0.666 nan 8.240 nan 0.000 0.456 145 D N 0.375 120.938 120.400 0.271 0.000 2.310 145 D HA -0.022 4.618 4.640 0.001 0.000 0.212 145 D C 1.432 177.836 176.300 0.173 0.000 0.965 145 D CA 0.238 54.343 54.000 0.175 0.000 0.879 145 D CB -0.389 40.474 40.800 0.105 0.000 0.921 145 D HN 0.358 nan 8.370 nan 0.000 0.510 146 F N -0.216 119.731 119.950 -0.005 0.000 2.365 146 F HA -0.026 4.501 4.527 0.000 0.000 0.300 146 F C 0.979 176.603 175.800 -0.293 0.000 1.090 146 F CA 1.023 58.881 58.000 -0.237 0.000 1.408 146 F CB 0.098 38.782 39.000 -0.526 0.000 1.060 146 F HN -0.098 nan 8.300 nan 0.000 0.534 147 F N -1.682 118.421 119.950 0.256 0.000 2.592 147 F HA 0.264 4.792 4.527 0.001 0.000 0.280 147 F C 0.523 176.419 175.800 0.160 0.000 1.083 147 F CA -0.111 58.054 58.000 0.275 0.000 1.365 147 F CB -0.354 38.988 39.000 0.570 0.000 1.100 147 F HN -0.482 nan 8.300 nan 0.000 0.633 148 V N 3.293 123.366 119.914 0.265 0.000 2.288 148 V HA 0.371 4.492 4.120 0.001 0.000 0.266 148 V C -1.042 175.093 176.094 0.068 0.000 1.048 148 V CA -0.488 61.871 62.300 0.099 0.000 0.842 148 V CB -0.440 31.380 31.823 -0.005 0.000 1.064 148 V HN 0.425 nan 8.190 nan 0.000 0.472 149 N N 1.684 120.416 118.700 0.053 0.000 2.708 149 N HA 0.237 4.977 4.740 0.001 0.000 0.257 149 N C 0.754 176.280 175.510 0.027 0.000 1.373 149 N CA -0.816 52.253 53.050 0.031 0.000 0.843 149 N CB 0.879 39.378 38.487 0.020 0.000 1.503 149 N HN 0.287 nan 8.380 nan 0.000 0.504 150 E N 0.017 120.227 120.200 0.017 0.000 2.333 150 E HA -0.187 4.163 4.350 0.001 0.000 0.200 150 E C 1.170 177.784 176.600 0.023 0.000 1.010 150 E CA 1.633 58.042 56.400 0.016 0.000 0.841 150 E CB -0.911 28.794 29.700 0.008 0.000 0.757 150 E HN 0.829 nan 8.360 nan 0.000 0.508 151 G N 1.520 110.336 108.800 0.027 0.000 2.537 151 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 151 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 151 G C 1.601 176.537 174.900 0.060 0.000 1.111 151 G CA 0.559 45.683 45.100 0.039 0.000 0.748 151 G HN 0.304 nan 8.290 nan 0.000 0.564 152 L N -0.260 120.999 121.223 0.061 0.000 2.465 152 L HA 0.048 4.388 4.340 0.001 0.000 0.224 152 L C 2.928 179.833 176.870 0.059 0.000 1.145 152 L CA 0.144 55.028 54.840 0.073 0.000 0.834 152 L CB -0.146 41.953 42.059 0.066 0.000 0.944 152 L HN 0.215 nan 8.230 nan 0.000 0.451 153 R N 0.196 120.723 120.500 0.045 0.000 2.105 153 R HA -0.163 4.178 4.340 0.001 0.000 0.239 153 R C 2.429 178.756 176.300 0.046 0.000 1.135 153 R CA 1.299 57.421 56.100 0.037 0.000 0.967 153 R CB -0.621 29.694 30.300 0.026 0.000 0.861 153 R HN 0.335 nan 8.270 nan 0.000 0.442 154 A N 1.216 124.070 122.820 0.056 0.000 1.927 154 A HA -0.216 4.104 4.320 0.001 0.000 0.220 154 A C 2.275 179.910 177.584 0.086 0.000 1.185 154 A CA 2.130 54.209 52.037 0.070 0.000 0.639 154 A CB -0.495 18.555 19.000 0.084 0.000 0.820 154 A HN 0.279 nan 8.150 nan 0.000 0.451 155 S N -1.049 114.706 115.700 0.092 0.000 2.414 155 S HA -0.074 4.396 4.470 0.001 0.000 0.227 155 S C 2.010 176.649 174.600 0.066 0.000 1.022 155 S CA 1.372 59.627 58.200 0.090 0.000 0.958 155 S CB -0.413 62.850 63.200 0.104 0.000 0.797 155 S HN 0.698 nan 8.310 nan 0.000 0.493 156 T N 2.672 117.259 114.554 0.055 0.000 2.652 156 T HA -0.107 4.243 4.350 0.001 0.000 0.267 156 T C 1.819 176.542 174.700 0.037 0.000 1.039 156 T CA 1.202 63.326 62.100 0.040 0.000 1.153 156 T CB -0.304 68.582 68.868 0.031 0.000 0.863 156 T HN 0.400 nan 8.240 nan 0.000 0.428 157 E N 1.436 121.660 120.200 0.039 0.000 2.031 157 E HA -0.110 4.240 4.350 0.001 0.000 0.193 157 E C 2.605 179.228 176.600 0.039 0.000 0.994 157 E CA 1.646 58.067 56.400 0.035 0.000 0.800 157 E CB -0.487 29.234 29.700 0.034 0.000 0.752 157 E HN 0.608 nan 8.360 nan 0.000 0.447 158 S N -0.529 115.203 115.700 0.052 0.000 2.522 158 S HA 0.097 4.567 4.470 0.001 0.000 0.227 158 S C 1.602 176.229 174.600 0.044 0.000 0.986 158 S CA 0.954 59.188 58.200 0.057 0.000 0.929 158 S CB 0.108 63.361 63.200 0.089 0.000 0.769 158 S HN 0.389 nan 8.310 nan 0.000 0.529 159 G N 0.244 109.069 108.800 0.041 0.000 2.143 159 G HA2 0.051 4.011 3.960 0.001 0.000 0.248 159 G HA3 0.051 4.011 3.960 0.001 0.000 0.248 159 G C 0.104 175.023 174.900 0.031 0.000 0.991 159 G CA -0.018 45.101 45.100 0.032 0.000 0.689 159 G HN 1.635 nan 8.290 nan 0.000 0.522 160 A N -0.739 122.104 122.820 0.038 0.000 2.517 160 A HA 0.752 5.072 4.320 0.001 0.000 0.297 160 A C -0.545 177.066 177.584 0.046 0.000 1.050 160 A CA -0.594 51.458 52.037 0.025 0.000 0.694 160 A CB 1.177 20.162 19.000 -0.026 0.000 1.277 160 A HN 0.761 nan 8.150 nan 0.000 0.400 161 I N 2.296 122.913 120.570 0.078 0.000 2.312 161 I HA 0.353 4.523 4.170 0.001 0.000 0.290 161 I C -0.570 175.561 176.117 0.023 0.000 1.008 161 I CA -0.755 60.609 61.300 0.107 0.000 1.226 161 I CB 1.599 39.724 38.000 0.208 0.000 1.371 161 I HN 0.300 nan 8.210 nan 0.000 0.468 162 V N 5.820 125.664 119.914 -0.116 0.000 2.333 162 V HA 0.431 4.551 4.120 0.001 0.000 0.274 162 V C 0.389 176.281 176.094 -0.338 0.000 1.028 162 V CA -0.238 61.862 62.300 -0.333 0.000 0.851 162 V CB 1.220 32.594 31.823 -0.748 0.000 1.000 162 V HN 0.894 nan 8.190 nan 0.000 0.456 163 T N 0.895 115.186 114.554 -0.438 0.000 2.887 163 T HA 0.396 4.746 4.350 0.001 0.000 0.292 163 T C 0.176 174.551 174.700 -0.540 0.000 1.087 163 T CA -0.858 60.750 62.100 -0.820 0.000 1.009 163 T CB 1.952 69.910 68.868 -1.517 0.000 1.203 163 T HN 0.532 nan 8.240 nan 0.000 0.518 164 N N 0.212 118.620 118.700 -0.487 0.000 2.376 164 N HA 0.235 4.976 4.740 0.001 0.000 0.249 164 N C 1.079 176.510 175.510 -0.132 0.000 1.140 164 N CA -0.123 52.818 53.050 -0.182 0.000 0.870 164 N CB 0.198 38.700 38.487 0.025 0.000 1.124 164 N HN 0.721 nan 8.380 nan 0.000 0.505 165 A N 0.012 122.644 122.820 -0.313 0.000 2.208 165 A HA 0.427 4.748 4.320 0.001 0.000 0.209 165 A C 1.531 179.126 177.584 0.017 0.000 1.161 165 A CA 0.517 52.485 52.037 -0.115 0.000 0.782 165 A CB -0.774 18.082 19.000 -0.239 0.000 0.816 165 A HN 0.543 nan 8.150 nan 0.000 0.477 166 G N 0.191 109.012 108.800 0.035 0.000 2.634 166 G HA2 -0.385 3.576 3.960 0.001 0.000 0.309 166 G HA3 -0.385 3.576 3.960 0.001 0.000 0.309 166 G C 1.038 176.027 174.900 0.149 0.000 1.265 166 G CA 1.428 46.572 45.100 0.075 0.000 0.998 166 G HN 1.425 nan 8.290 nan 0.000 0.551 167 S N 0.753 116.501 115.700 0.081 0.000 2.634 167 S HA 0.514 4.985 4.470 0.001 0.000 0.221 167 S C 1.198 175.810 174.600 0.021 0.000 0.952 167 S CA 0.777 59.016 58.200 0.066 0.000 0.930 167 S CB 0.338 63.561 63.200 0.038 0.000 0.780 167 S HN 1.753 nan 8.310 nan 0.000 0.498 168 G N 1.419 110.230 108.800 0.018 0.000 2.491 168 G HA2 0.496 4.457 3.960 0.001 0.000 0.242 168 G HA3 0.496 4.457 3.960 0.001 0.000 0.242 168 G C -0.332 174.494 174.900 -0.123 0.000 1.266 168 G CA -0.595 44.484 45.100 -0.034 0.000 0.844 168 G HN 0.462 nan 8.290 nan 0.000 0.571 169 I N 0.585 121.052 120.570 -0.171 0.000 2.440 169 I HA 0.274 4.445 4.170 0.001 0.000 0.294 169 I C -0.221 175.650 176.117 -0.409 0.000 0.995 169 I CA -0.585 60.550 61.300 -0.275 0.000 1.306 169 I CB 1.982 39.872 38.000 -0.183 0.000 1.407 169 I HN 0.033 nan 8.210 nan 0.000 0.501 170 V N 5.267 124.748 119.914 -0.722 0.000 2.407 170 V HA 0.212 4.332 4.120 0.001 0.000 0.291 170 V C 0.117 175.797 176.094 -0.690 0.000 1.018 170 V CA -0.683 61.077 62.300 -0.901 0.000 0.842 170 V CB 1.493 32.248 31.823 -1.780 0.000 0.996 170 V HN 0.874 nan 8.190 nan 0.000 0.426 171 N N 2.192 120.712 118.700 -0.299 0.000 2.251 171 N HA 0.009 4.749 4.740 0.001 0.000 0.217 171 N C 0.668 176.197 175.510 0.031 0.000 1.124 171 N CA 0.072 53.065 53.050 -0.095 0.000 0.843 171 N CB 0.253 38.717 38.487 -0.037 0.000 1.024 171 N HN 0.629 nan 8.380 nan 0.000 0.501 172 S N -0.028 115.721 115.700 0.081 0.000 2.559 172 S HA 0.291 4.762 4.470 0.001 0.000 0.282 172 S C 0.489 175.246 174.600 0.261 0.000 1.336 172 S CA -0.075 58.268 58.200 0.239 0.000 1.037 172 S CB 0.544 64.017 63.200 0.455 0.000 0.853 172 S HN 0.475 nan 8.310 nan 0.000 0.523 173 V N -1.151 118.901 119.914 0.231 0.000 3.167 173 V HA 0.858 4.978 4.120 0.001 0.000 0.310 173 V C 0.215 176.430 176.094 0.202 0.000 1.207 173 V CA -0.594 61.818 62.300 0.187 0.000 1.059 173 V CB 1.105 32.999 31.823 0.119 0.000 1.079 173 V HN 1.228 nan 8.190 nan 0.000 0.446 174 T N -1.026 113.607 114.554 0.132 0.000 2.899 174 T HA 0.388 4.739 4.350 0.001 0.000 0.295 174 T C 0.994 175.721 174.700 0.044 0.000 1.033 174 T CA -0.026 62.132 62.100 0.096 0.000 1.084 174 T CB 1.030 69.929 68.868 0.050 0.000 0.979 174 T HN 0.803 nan 8.240 nan 0.000 0.532 175 R N 0.947 121.404 120.500 -0.071 0.000 2.096 175 R HA -0.182 4.159 4.340 0.001 0.000 0.240 175 R C 2.546 178.790 176.300 -0.093 0.000 1.139 175 R CA 1.894 57.844 56.100 -0.248 0.000 0.952 175 R CB -0.569 29.498 30.300 -0.388 0.000 0.854 175 R HN 0.815 nan 8.270 nan 0.000 0.436 176 N N 0.821 119.505 118.700 -0.026 0.000 2.061 176 N HA -0.226 4.514 4.740 0.001 0.000 0.193 176 N C 1.444 176.975 175.510 0.035 0.000 1.030 176 N CA 1.669 54.753 53.050 0.058 0.000 0.856 176 N CB 0.024 38.555 38.487 0.073 0.000 1.023 176 N HN 0.354 nan 8.380 nan 0.000 0.424 177 E N 0.515 120.717 120.200 0.004 0.000 2.058 177 E HA -0.174 4.177 4.350 0.001 0.000 0.194 177 E C 2.261 178.833 176.600 -0.047 0.000 0.997 177 E CA 1.076 57.460 56.400 -0.027 0.000 0.801 177 E CB -0.115 29.585 29.700 0.000 0.000 0.746 177 E HN 0.409 nan 8.360 nan 0.000 0.450 178 L N 0.427 121.645 121.223 -0.009 0.000 2.083 178 L HA -0.170 4.170 4.340 0.001 0.000 0.209 178 L C 2.585 179.440 176.870 -0.025 0.000 1.083 178 L CA 0.925 55.764 54.840 -0.002 0.000 0.752 178 L CB -0.487 41.617 42.059 0.074 0.000 0.899 178 L HN 0.153 nan 8.230 nan 0.000 0.433 179 A N 0.063 122.874 122.820 -0.014 0.000 1.902 179 A HA -0.214 4.106 4.320 0.001 0.000 0.217 179 A C 2.214 179.752 177.584 -0.076 0.000 1.181 179 A CA 1.569 53.622 52.037 0.027 0.000 0.623 179 A CB -0.659 18.424 19.000 0.137 0.000 0.818 179 A HN 0.313 nan 8.150 nan 0.000 0.443 180 L N -0.172 120.890 121.223 -0.268 0.000 2.046 180 L HA -0.076 4.264 4.340 0.001 0.000 0.208 180 L C 2.647 179.362 176.870 -0.258 0.000 1.077 180 L CA 2.175 56.708 54.840 -0.512 0.000 0.747 180 L CB -0.820 40.926 42.059 -0.521 0.000 0.896 180 L HN 0.347 nan 8.230 nan 0.000 0.432 181 A N -0.533 122.180 122.820 -0.178 0.000 1.902 181 A HA -0.096 4.224 4.320 0.001 0.000 0.217 181 A C 2.471 179.972 177.584 -0.138 0.000 1.181 181 A CA 1.819 53.752 52.037 -0.173 0.000 0.623 181 A CB -1.189 17.718 19.000 -0.156 0.000 0.818 181 A HN 0.570 nan 8.150 nan 0.000 0.443 182 A N -0.080 122.695 122.820 -0.075 0.000 1.883 182 A HA 0.096 4.417 4.320 0.001 0.000 0.217 182 A C 2.500 180.079 177.584 -0.009 0.000 1.186 182 A CA 2.322 54.349 52.037 -0.017 0.000 0.624 182 A CB -1.040 17.972 19.000 0.019 0.000 0.822 182 A HN 1.115 nan 8.150 nan 0.000 0.444 183 A N -1.432 121.374 122.820 -0.023 0.000 1.969 183 A HA -0.007 4.314 4.320 0.001 0.000 0.218 183 A C 2.255 179.832 177.584 -0.012 0.000 1.169 183 A CA 2.095 54.138 52.037 0.010 0.000 0.635 183 A CB -1.007 18.014 19.000 0.035 0.000 0.810 183 A HN 0.437 nan 8.150 nan 0.000 0.445 184 T N -0.592 113.916 114.554 -0.077 0.000 2.812 184 T HA -0.081 4.269 4.350 0.001 0.000 0.264 184 T C 1.857 176.511 174.700 -0.078 0.000 1.042 184 T CA 1.454 63.505 62.100 -0.083 0.000 1.140 184 T CB -0.299 68.481 68.868 -0.146 0.000 0.870 184 T HN 0.130 nan 8.240 nan 0.000 0.445 185 V N 1.545 121.366 119.914 -0.155 0.000 2.407 185 V HA -0.066 4.054 4.120 0.001 0.000 0.248 185 V C 2.333 178.468 176.094 0.068 0.000 1.055 185 V CA 1.403 63.619 62.300 -0.139 0.000 1.049 185 V CB -0.545 31.205 31.823 -0.121 0.000 0.662 185 V HN 0.450 nan 8.190 nan 0.000 0.455 186 L N 0.348 121.616 121.223 0.076 0.000 2.376 186 L HA -0.049 4.292 4.340 0.001 0.000 0.219 186 L C 2.059 179.000 176.870 0.118 0.000 1.133 186 L CA 1.657 56.566 54.840 0.115 0.000 0.816 186 L CB -0.548 41.585 42.059 0.124 0.000 0.933 186 L HN 0.557 nan 8.230 nan 0.000 0.449 187 T N -3.843 110.767 114.554 0.093 0.000 3.132 187 T HA 0.236 4.586 4.350 0.001 0.000 0.274 187 T C 0.205 174.939 174.700 0.056 0.000 1.011 187 T CA -0.534 61.618 62.100 0.086 0.000 0.899 187 T CB 0.014 68.928 68.868 0.077 0.000 1.089 187 T HN 0.444 nan 8.240 nan 0.000 0.543 188 E N -0.294 119.955 120.200 0.082 0.000 2.446 188 E HA 0.709 5.059 4.350 0.001 0.000 0.276 188 E C -1.336 175.289 176.600 0.042 0.000 0.969 188 E CA -1.114 55.323 56.400 0.062 0.000 0.800 188 E CB 1.139 30.887 29.700 0.081 0.000 1.341 188 E HN 0.006 nan 8.360 nan 0.000 0.460 189 E N -0.778 119.385 120.200 -0.063 0.000 2.250 189 E HA 0.530 4.880 4.350 0.001 0.000 0.265 189 E C 0.300 176.712 176.600 -0.313 0.000 1.033 189 E CA 0.589 56.904 56.400 -0.140 0.000 0.888 189 E CB 1.421 31.051 29.700 -0.116 0.000 1.151 189 E HN 0.856 nan 8.360 nan 0.000 0.412 190 G N 1.686 110.299 108.800 -0.313 0.000 2.144 190 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 190 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 190 G C 0.231 174.846 174.900 -0.474 0.000 0.988 190 G CA 0.205 45.079 45.100 -0.376 0.000 0.659 190 G HN 0.573 nan 8.290 nan 0.000 0.522 191 H N 0.382 119.448 119.070 -0.006 0.000 2.672 191 H HA 0.209 4.766 4.556 0.001 0.000 0.277 191 H C 0.687 176.005 175.328 -0.016 0.000 1.074 191 H CA 0.021 56.107 56.048 0.064 0.000 1.173 191 H CB 0.659 30.514 29.762 0.155 0.000 1.558 191 H HN 0.586 nan 8.280 nan 0.000 0.539 192 E N 2.275 122.461 120.200 -0.025 0.000 2.344 192 E HA 0.021 4.371 4.350 0.001 0.000 0.270 192 E C 0.119 176.536 176.600 -0.306 0.000 1.021 192 E CA -0.224 56.136 56.400 -0.068 0.000 0.887 192 E CB 0.533 30.191 29.700 -0.071 0.000 0.997 192 E HN 0.209 nan 8.360 nan 0.000 0.429 193 N N 1.910 120.184 118.700 -0.710 0.000 2.776 193 N HA -0.136 4.605 4.740 0.001 0.000 0.249 193 N C -1.050 173.966 175.510 -0.822 0.000 1.111 193 N CA 0.993 53.257 53.050 -1.310 0.000 0.711 193 N CB -0.617 37.462 38.487 -0.681 0.000 1.065 193 N HN 0.358 nan 8.380 nan 0.000 0.556 194 K N 0.642 120.687 120.400 -0.592 0.000 2.207 194 K HA 0.536 4.856 4.320 0.001 0.000 0.255 194 K C 0.146 176.511 176.600 -0.393 0.000 0.941 194 K CA -0.232 55.782 56.287 -0.454 0.000 0.825 194 K CB 1.487 33.630 32.500 -0.595 0.000 1.119 194 K HN -0.051 nan 8.250 nan 0.000 0.430 195 T N 2.759 117.112 114.554 -0.334 0.000 2.779 195 T HA 0.498 4.848 4.350 0.001 0.000 0.280 195 T C -0.950 173.565 174.700 -0.308 0.000 0.987 195 T CA -0.435 61.574 62.100 -0.152 0.000 0.966 195 T CB 0.280 69.187 68.868 0.066 0.000 0.933 195 T HN 0.189 nan 8.240 nan 0.000 0.442 196 Y N 1.957 122.285 120.300 0.047 0.000 2.376 196 Y HA 0.383 4.933 4.550 0.001 0.000 0.340 196 Y C 0.549 176.383 175.900 -0.111 0.000 0.965 196 Y CA -1.395 56.691 58.100 -0.023 0.000 1.078 196 Y CB 1.300 39.749 38.460 -0.019 0.000 1.193 196 Y HN 0.496 nan 8.280 nan 0.000 0.452 197 N N 4.855 123.543 118.700 -0.021 0.000 2.500 197 N HA 0.269 5.009 4.740 0.001 0.000 0.236 197 N C -1.003 174.440 175.510 -0.112 0.000 1.022 197 N CA -0.204 52.686 53.050 -0.266 0.000 0.935 197 N CB 1.054 39.075 38.487 -0.777 0.000 1.147 197 N HN 0.603 nan 8.380 nan 0.000 0.512 198 L N 3.335 124.506 121.223 -0.087 0.000 2.422 198 L HA 0.260 4.600 4.340 0.001 0.000 0.256 198 L C 0.381 177.237 176.870 -0.024 0.000 1.202 198 L CA -0.562 54.253 54.840 -0.041 0.000 1.119 198 L CB -0.170 41.866 42.059 -0.039 0.000 1.383 198 L HN 0.191 nan 8.230 nan 0.000 0.411 199 V N -1.507 118.418 119.914 0.018 0.000 3.155 199 V HA 0.588 4.708 4.120 0.001 0.000 0.313 199 V C 0.109 176.247 176.094 0.074 0.000 1.162 199 V CA -0.825 61.512 62.300 0.061 0.000 1.048 199 V CB 1.927 33.828 31.823 0.130 0.000 1.092 199 V HN 0.306 nan 8.190 nan 0.000 0.447 200 S N 1.153 116.901 115.700 0.082 0.000 2.592 200 S HA 0.289 4.760 4.470 0.001 0.000 0.271 200 S C 0.735 175.376 174.600 0.068 0.000 1.326 200 S CA 0.162 58.410 58.200 0.080 0.000 1.024 200 S CB 0.267 63.530 63.200 0.106 0.000 0.921 200 S HN 1.158 nan 8.310 nan 0.000 0.527 201 N N 2.413 121.148 118.700 0.058 0.000 2.214 201 N HA 0.103 4.844 4.740 0.001 0.000 0.214 201 N C -0.635 174.899 175.510 0.040 0.000 1.132 201 N CA -0.122 52.956 53.050 0.047 0.000 0.856 201 N CB 0.307 38.820 38.487 0.044 0.000 1.020 201 N HN 0.573 nan 8.380 nan 0.000 0.509 202 Q N 1.133 120.966 119.800 0.055 0.000 3.230 202 Q HA 0.295 4.636 4.340 0.001 0.000 0.303 202 Q C -2.566 173.496 176.000 0.104 0.000 0.884 202 Q CA -1.191 54.650 55.803 0.063 0.000 0.859 202 Q CB 2.153 30.928 28.738 0.062 0.000 1.432 202 Q HN 0.324 nan 8.270 nan 0.000 0.403 203 P HA 0.270 nan 4.420 nan 0.000 0.277 203 P C -0.401 176.957 177.300 0.097 0.000 1.271 203 P CA -0.233 62.886 63.100 0.032 0.000 0.795 203 P CB 0.975 32.618 31.700 -0.096 0.000 1.101 204 W N -0.995 120.238 121.300 -0.112 0.000 3.060 204 W HA 0.586 5.247 4.660 0.001 0.000 0.346 204 W C -1.371 175.027 176.519 -0.201 0.000 1.194 204 W CA -0.837 56.420 57.345 -0.146 0.000 1.105 204 W CB 0.459 29.817 29.460 -0.170 0.000 1.487 204 W HN 0.479 nan 8.180 nan 0.000 0.592 205 T N -2.865 111.737 114.554 0.079 0.000 2.907 205 T HA 0.445 4.796 4.350 0.001 0.000 0.290 205 T C 0.176 174.899 174.700 0.038 0.000 1.066 205 T CA -0.554 61.480 62.100 -0.110 0.000 1.012 205 T CB 1.995 70.850 68.868 -0.022 0.000 1.184 205 T HN 0.248 nan 8.240 nan 0.000 0.522 206 F N 0.733 120.631 119.950 -0.087 0.000 2.171 206 F HA -0.019 4.508 4.527 0.001 0.000 0.300 206 F C 2.190 177.871 175.800 -0.199 0.000 1.090 206 F CA 1.253 59.109 58.000 -0.240 0.000 1.293 206 F CB -0.387 38.062 39.000 -0.919 0.000 1.013 206 F HN 0.561 nan 8.300 nan 0.000 0.486 207 D N 0.121 120.554 120.400 0.055 0.000 2.123 207 D HA -0.218 4.422 4.640 0.001 0.000 0.196 207 D C 2.139 178.490 176.300 0.085 0.000 0.992 207 D CA 1.347 55.425 54.000 0.130 0.000 0.833 207 D CB -0.399 40.480 40.800 0.132 0.000 0.954 207 D HN 0.367 nan 8.370 nan 0.000 0.455 208 E N -0.343 119.902 120.200 0.075 0.000 2.077 208 E HA -0.163 4.188 4.350 0.001 0.000 0.193 208 E C 2.069 178.669 176.600 -0.001 0.000 0.989 208 E CA 0.356 56.786 56.400 0.050 0.000 0.800 208 E CB -0.061 29.688 29.700 0.080 0.000 0.746 208 E HN 0.068 nan 8.360 nan 0.000 0.452 209 L N 0.929 122.141 121.223 -0.018 0.000 2.042 209 L HA -0.123 4.217 4.340 0.001 0.000 0.210 209 L C 2.214 179.065 176.870 -0.031 0.000 1.076 209 L CA 2.249 57.009 54.840 -0.133 0.000 0.749 209 L CB -0.831 41.106 42.059 -0.203 0.000 0.893 209 L HN 0.141 nan 8.230 nan 0.000 0.432 210 A N -1.139 121.711 122.820 0.049 0.000 2.019 210 A HA -0.250 4.071 4.320 0.001 0.000 0.219 210 A C 2.226 179.834 177.584 0.039 0.000 1.164 210 A CA 1.648 53.728 52.037 0.072 0.000 0.644 210 A CB -0.570 18.508 19.000 0.130 0.000 0.805 210 A HN 0.625 nan 8.150 nan 0.000 0.449 211 Q N 0.039 119.854 119.800 0.025 0.000 2.187 211 Q HA 0.054 4.394 4.340 0.001 0.000 0.199 211 Q C 1.622 177.618 176.000 -0.007 0.000 0.957 211 Q CA 1.492 57.304 55.803 0.014 0.000 0.857 211 Q CB -0.427 28.321 28.738 0.017 0.000 0.929 211 Q HN 0.647 nan 8.270 nan 0.000 0.453 212 I N -0.034 120.518 120.570 -0.031 0.000 2.286 212 I HA -0.179 3.991 4.170 0.001 0.000 0.245 212 I C 1.928 178.021 176.117 -0.040 0.000 1.104 212 I CA 0.522 61.791 61.300 -0.051 0.000 1.397 212 I CB -0.229 37.712 38.000 -0.099 0.000 1.072 212 I HN 0.273 nan 8.210 nan 0.000 0.417 213 L N 0.327 121.531 121.223 -0.032 0.000 2.083 213 L HA -0.169 4.172 4.340 0.001 0.000 0.209 213 L C 2.525 179.394 176.870 -0.001 0.000 1.083 213 L CA 1.748 56.580 54.840 -0.014 0.000 0.752 213 L CB -0.547 41.515 42.059 0.006 0.000 0.899 213 L HN 0.084 nan 8.230 nan 0.000 0.433 214 S N -0.249 115.454 115.700 0.004 0.000 2.363 214 S HA -0.232 4.238 4.470 0.001 0.000 0.218 214 S C 1.745 176.345 174.600 0.000 0.000 1.035 214 S CA 1.648 59.852 58.200 0.007 0.000 1.043 214 S CB -0.426 62.781 63.200 0.011 0.000 0.986 214 S HN 0.538 nan 8.310 nan 0.000 0.423 215 E N 0.298 120.495 120.200 -0.005 0.000 2.086 215 E HA -0.181 4.169 4.350 0.001 0.000 0.200 215 E C 2.123 178.717 176.600 -0.010 0.000 1.012 215 E CA 1.555 57.950 56.400 -0.008 0.000 0.812 215 E CB -0.325 29.368 29.700 -0.012 0.000 0.743 215 E HN 0.234 nan 8.360 nan 0.000 0.453 216 V N 0.997 120.902 119.914 -0.014 0.000 2.307 216 V HA -0.252 3.869 4.120 0.001 0.000 0.245 216 V C 2.528 178.617 176.094 -0.008 0.000 1.045 216 V CA 2.016 64.307 62.300 -0.015 0.000 1.024 216 V CB -0.449 31.360 31.823 -0.023 0.000 0.651 216 V HN 0.386 nan 8.190 nan 0.000 0.449 217 S N -0.621 115.077 115.700 -0.004 0.000 2.395 217 S HA 0.182 4.653 4.470 0.001 0.000 0.225 217 S C 1.778 176.380 174.600 0.002 0.000 1.027 217 S CA 1.490 59.691 58.200 0.001 0.000 0.965 217 S CB 0.558 63.761 63.200 0.006 0.000 0.812 217 S HN 1.072 nan 8.310 nan 0.000 0.482 218 G N 1.204 110.006 108.800 0.002 0.000 2.376 218 G HA2 -0.193 3.767 3.960 0.001 0.000 0.208 218 G HA3 -0.193 3.767 3.960 0.001 0.000 0.208 218 G C 0.067 174.970 174.900 0.006 0.000 1.032 218 G CA -0.026 45.076 45.100 0.003 0.000 0.641 218 G HN 0.599 nan 8.290 nan 0.000 0.503 219 K N 1.125 121.530 120.400 0.009 0.000 2.138 219 K HA 0.452 4.772 4.320 0.001 0.000 0.251 219 K C 0.402 177.010 176.600 0.014 0.000 1.015 219 K CA -0.277 56.017 56.287 0.012 0.000 0.917 219 K CB 0.944 33.453 32.500 0.014 0.000 1.021 219 K HN 0.316 nan 8.250 nan 0.000 0.485 220 K N 1.457 121.866 120.400 0.015 0.000 2.297 220 K HA 0.211 4.532 4.320 0.001 0.000 0.286 220 K C -1.214 175.400 176.600 0.023 0.000 1.053 220 K CA -0.397 55.900 56.287 0.017 0.000 0.940 220 K CB 0.725 33.233 32.500 0.014 0.000 1.019 220 K HN 0.220 nan 8.250 nan 0.000 0.475 221 V N 5.457 125.388 119.914 0.029 0.000 2.686 221 V HA 0.308 4.429 4.120 0.001 0.000 0.306 221 V C -0.324 175.799 176.094 0.050 0.000 1.065 221 V CA -0.887 61.437 62.300 0.040 0.000 0.894 221 V CB 1.637 33.488 31.823 0.047 0.000 1.004 221 V HN 0.738 nan 8.190 nan 0.000 0.424 222 V N 1.101 121.046 119.914 0.051 0.000 3.177 222 V HA 0.712 4.832 4.120 0.001 0.000 0.319 222 V C -0.483 175.679 176.094 0.114 0.000 1.125 222 V CA -0.832 61.508 62.300 0.067 0.000 1.029 222 V CB 1.778 33.620 31.823 0.030 0.000 1.119 222 V HN 0.929 nan 8.190 nan 0.000 0.452 223 H N 1.086 120.165 119.070 0.016 0.000 2.458 223 H HA 0.543 5.099 4.556 0.001 0.000 0.330 223 H C -0.485 174.813 175.328 -0.050 0.000 1.111 223 H CA -0.306 55.745 56.048 0.006 0.000 1.245 223 H CB 1.537 31.339 29.762 0.066 0.000 1.456 223 H HN 0.869 nan 8.280 nan 0.000 0.488 224 Q N 6.931 126.448 119.800 -0.472 0.000 2.523 224 Q HA 0.310 4.650 4.340 0.001 0.000 0.251 224 Q C -2.770 172.846 176.000 -0.640 0.000 1.033 224 Q CA -2.268 53.243 55.803 -0.485 0.000 0.746 224 Q CB 1.297 29.864 28.738 -0.286 0.000 1.189 224 Q HN 0.533 nan 8.270 nan 0.000 0.508 225 P HA 0.056 nan 4.420 nan 0.000 0.282 225 P C -0.511 176.621 177.300 -0.280 0.000 1.262 225 P CA 0.012 62.827 63.100 -0.476 0.000 0.773 225 P CB 1.203 32.698 31.700 -0.341 0.000 0.879 226 V N 0.749 120.526 119.914 -0.229 0.000 3.145 226 V HA 0.755 4.875 4.120 0.001 0.000 0.311 226 V C 0.421 176.468 176.094 -0.079 0.000 1.238 226 V CA -1.074 61.134 62.300 -0.154 0.000 1.066 226 V CB 1.058 32.774 31.823 -0.178 0.000 1.144 226 V HN 0.608 nan 8.190 nan 0.000 0.465 227 S N -0.331 115.350 115.700 -0.031 0.000 2.608 227 S HA 0.295 4.765 4.470 0.001 0.000 0.261 227 S C 0.757 175.408 174.600 0.084 0.000 1.314 227 S CA 0.421 58.646 58.200 0.042 0.000 0.992 227 S CB 0.302 63.537 63.200 0.058 0.000 0.935 227 S HN 1.054 nan 8.310 nan 0.000 0.564 228 F N 1.476 121.428 119.950 0.004 0.000 2.069 228 F HA -0.106 4.421 4.527 0.000 0.000 0.298 228 F C 2.440 178.260 175.800 0.033 0.000 1.113 228 F CA 2.241 60.258 58.000 0.028 0.000 1.214 228 F CB -0.428 38.589 39.000 0.029 0.000 0.978 228 F HN 0.644 nan 8.300 nan 0.000 0.474 229 E N 0.614 120.886 120.200 0.120 0.000 2.058 229 E HA -0.234 4.116 4.350 0.001 0.000 0.194 229 E C 2.166 178.743 176.600 -0.038 0.000 0.997 229 E CA 1.743 58.154 56.400 0.018 0.000 0.801 229 E CB -0.595 29.165 29.700 0.100 0.000 0.746 229 E HN 0.623 nan 8.360 nan 0.000 0.450 230 E N 0.463 120.658 120.200 -0.008 0.000 2.085 230 E HA -0.234 4.116 4.350 0.001 0.000 0.194 230 E C 2.087 178.688 176.600 0.001 0.000 0.994 230 E CA 1.387 57.783 56.400 -0.007 0.000 0.801 230 E CB -0.053 29.631 29.700 -0.027 0.000 0.743 230 E HN 0.135 nan 8.360 nan 0.000 0.453 231 E N 1.248 121.420 120.200 -0.046 0.000 2.051 231 E HA -0.180 4.170 4.350 0.001 0.000 0.192 231 E C 1.744 178.354 176.600 0.017 0.000 0.991 231 E CA 1.424 57.823 56.400 -0.002 0.000 0.799 231 E CB 0.081 29.762 29.700 -0.031 0.000 0.748 231 E HN 0.047 nan 8.360 nan 0.000 0.449 232 K N 0.298 120.608 120.400 -0.150 0.000 2.020 232 K HA -0.194 4.126 4.320 0.001 0.000 0.212 232 K C 2.220 178.792 176.600 -0.046 0.000 1.050 232 K CA 1.526 57.719 56.287 -0.157 0.000 0.929 232 K CB -0.351 31.983 32.500 -0.278 0.000 0.714 232 K HN 0.214 nan 8.250 nan 0.000 0.443 233 N N 0.298 118.989 118.700 -0.016 0.000 2.223 233 N HA -0.153 4.587 4.740 0.001 0.000 0.185 233 N C 0.676 176.224 175.510 0.063 0.000 1.016 233 N CA 0.478 53.540 53.050 0.019 0.000 0.863 233 N CB 0.037 38.541 38.487 0.028 0.000 0.983 233 N HN 0.003 nan 8.380 nan 0.000 0.429 237 N N 0.407 119.043 118.700 -0.107 0.000 2.424 237 N HA 0.126 4.866 4.740 0.001 0.000 0.178 237 N C 1.271 176.685 175.510 -0.159 0.000 1.060 237 N CA 1.001 53.985 53.050 -0.110 0.000 0.901 237 N CB 0.603 39.028 38.487 -0.102 0.000 0.979 237 N HN 0.516 nan 8.380 nan 0.000 0.451 238 A N -0.287 122.395 122.820 -0.230 0.000 2.465 238 A HA 0.459 4.779 4.320 0.001 0.000 0.255 238 A C 1.243 178.742 177.584 -0.141 0.000 1.274 238 A CA 0.483 52.370 52.037 -0.249 0.000 0.920 238 A CB 0.155 18.881 19.000 -0.458 0.000 1.033 238 A HN 0.270 nan 8.150 nan 0.000 0.516 239 G N -1.459 107.284 108.800 -0.095 0.000 2.213 239 G HA2 -0.197 3.763 3.960 0.001 0.000 0.226 239 G HA3 -0.197 3.763 3.960 0.001 0.000 0.226 239 G C 0.231 175.119 174.900 -0.020 0.000 0.992 239 G CA -0.038 45.031 45.100 -0.051 0.000 0.632 239 G HN 0.729 nan 8.290 nan 0.000 0.511 240 V N 4.193 124.100 119.914 -0.012 0.000 2.521 240 V HA 0.356 4.476 4.120 0.001 0.000 0.286 240 V C -0.973 175.158 176.094 0.061 0.000 1.034 240 V CA -0.762 61.576 62.300 0.063 0.000 1.045 240 V CB 0.942 32.825 31.823 0.100 0.000 0.974 240 V HN 0.317 nan 8.190 nan 0.000 0.480 241 P HA 0.071 nan 4.420 nan 0.000 0.268 241 P C 0.623 177.972 177.300 0.081 0.000 1.204 241 P CA 0.016 63.157 63.100 0.069 0.000 0.768 241 P CB 1.063 32.803 31.700 0.066 0.000 0.842 242 E N 3.293 123.513 120.200 0.033 0.000 2.118 242 E HA -0.170 4.181 4.350 0.001 0.000 0.195 242 E C -0.817 175.791 176.600 0.014 0.000 0.992 242 E CA 1.833 58.239 56.400 0.011 0.000 0.804 242 E CB -1.128 28.570 29.700 -0.003 0.000 0.741 242 E HN 0.478 nan 8.360 nan 0.000 0.458 243 P HA -0.115 nan 4.420 nan 0.000 0.219 243 P C 0.875 178.224 177.300 0.082 0.000 1.150 243 P CA 0.819 63.927 63.100 0.013 0.000 0.814 243 P CB -0.011 31.674 31.700 -0.025 0.000 0.787 244 F N 0.726 120.667 119.950 -0.015 0.000 2.234 244 F HA 0.113 4.640 4.527 0.000 0.000 0.296 244 F C 2.160 177.976 175.800 0.027 0.000 1.089 244 F CA 0.920 58.929 58.000 0.015 0.000 1.343 244 F CB -0.860 38.151 39.000 0.019 0.000 1.040 244 F HN -0.160 nan 8.300 nan 0.000 0.498 245 A N 0.008 122.763 122.820 -0.108 0.000 1.933 245 A HA -0.234 4.086 4.320 0.001 0.000 0.218 245 A C 2.064 179.540 177.584 -0.181 0.000 1.175 245 A CA 1.857 53.786 52.037 -0.180 0.000 0.628 245 A CB -0.904 18.053 19.000 -0.072 0.000 0.814 245 A HN 0.432 nan 8.150 nan 0.000 0.444 246 E N 0.263 120.398 120.200 -0.108 0.000 2.153 246 E HA -0.137 4.213 4.350 0.001 0.000 0.194 246 E C 1.600 178.173 176.600 -0.045 0.000 0.988 246 E CA 1.406 57.771 56.400 -0.058 0.000 0.811 246 E CB -0.372 29.327 29.700 -0.001 0.000 0.746 246 E HN 0.668 nan 8.360 nan 0.000 0.466 247 I N -0.357 120.148 120.570 -0.108 0.000 2.235 247 I HA -0.211 3.960 4.170 0.001 0.000 0.241 247 I C 2.185 178.215 176.117 -0.146 0.000 1.085 247 I CA 1.412 62.657 61.300 -0.091 0.000 1.378 247 I CB -0.460 37.518 38.000 -0.037 0.000 1.076 247 I HN 0.090 nan 8.210 nan 0.000 0.415 248 T N 0.978 115.346 114.554 -0.310 0.000 2.665 248 T HA -0.259 4.091 4.350 0.001 0.000 0.268 248 T C 1.976 176.545 174.700 -0.219 0.000 1.035 248 T CA 1.729 63.656 62.100 -0.288 0.000 1.151 248 T CB -0.402 68.189 68.868 -0.461 0.000 0.862 248 T HN 0.486 nan 8.240 nan 0.000 0.438 249 A N 1.118 123.887 122.820 -0.085 0.000 1.930 249 A HA 0.260 4.581 4.320 0.001 0.000 0.217 249 A C 2.629 180.371 177.584 0.263 0.000 1.175 249 A CA 1.672 53.747 52.037 0.063 0.000 0.627 249 A CB -0.968 17.880 19.000 -0.253 0.000 0.815 249 A HN 0.515 nan 8.150 nan 0.000 0.443 250 A N 0.023 122.980 122.820 0.227 0.000 1.898 250 A HA -0.030 4.290 4.320 0.001 0.000 0.216 250 A C 1.989 179.680 177.584 0.178 0.000 1.181 250 A CA 1.545 53.736 52.037 0.257 0.000 0.620 250 A CB -0.465 18.635 19.000 0.167 0.000 0.819 250 A HN 0.367 nan 8.150 nan 0.000 0.442 251 I N -1.015 119.615 120.570 0.100 0.000 2.127 251 I HA -0.229 3.942 4.170 0.001 0.000 0.241 251 I C 2.424 178.697 176.117 0.260 0.000 1.075 251 I CA 1.345 62.715 61.300 0.117 0.000 1.334 251 I CB -1.661 36.356 38.000 0.029 0.000 1.040 251 I HN 0.388 nan 8.210 nan 0.000 0.405 252 Y N 0.918 121.365 120.300 0.245 0.000 2.114 252 Y HA -0.287 4.263 4.550 0.001 0.000 0.282 252 Y C 2.597 178.578 175.900 0.135 0.000 1.165 252 Y CA 1.583 59.784 58.100 0.169 0.000 1.148 252 Y CB -1.246 37.273 38.460 0.099 0.000 0.972 252 Y HN 0.304 nan 8.280 nan 0.000 0.504 253 D N -0.683 119.924 120.400 0.346 0.000 2.144 253 D HA -0.154 4.487 4.640 0.001 0.000 0.199 253 D C 2.211 178.599 176.300 0.148 0.000 0.984 253 D CA 1.297 55.440 54.000 0.237 0.000 0.834 253 D CB -0.187 40.753 40.800 0.233 0.000 0.955 253 D HN 0.241 nan 8.370 nan 0.000 0.465 254 A N 0.315 123.226 122.820 0.151 0.000 1.858 254 A HA -0.153 4.167 4.320 0.001 0.000 0.216 254 A C 2.406 180.050 177.584 0.100 0.000 1.190 254 A CA 1.409 53.513 52.037 0.111 0.000 0.617 254 A CB -0.969 18.104 19.000 0.123 0.000 0.827 254 A HN 0.364 nan 8.150 nan 0.000 0.443 255 I N 0.887 121.536 120.570 0.131 0.000 2.185 255 I HA -0.321 3.850 4.170 0.001 0.000 0.246 255 I C 2.838 178.986 176.117 0.052 0.000 1.088 255 I CA 1.852 63.203 61.300 0.084 0.000 1.347 255 I CB -0.318 37.763 38.000 0.135 0.000 1.041 255 I HN 0.552 nan 8.210 nan 0.000 0.415 256 S N 0.323 116.069 115.700 0.077 0.000 2.447 256 S HA -0.155 4.315 4.470 0.001 0.000 0.233 256 S C 1.785 176.401 174.600 0.027 0.000 1.006 256 S CA 0.868 59.097 58.200 0.048 0.000 0.957 256 S CB -0.258 62.975 63.200 0.055 0.000 0.773 256 S HN 0.427 nan 8.310 nan 0.000 0.507 257 K N 0.324 120.742 120.400 0.030 0.000 2.374 257 K HA 0.330 4.651 4.320 0.001 0.000 0.196 257 K C 1.082 177.684 176.600 0.004 0.000 1.023 257 K CA 0.403 56.699 56.287 0.015 0.000 1.103 257 K CB 0.238 32.748 32.500 0.017 0.000 0.848 257 K HN 0.527 nan 8.250 nan 0.000 0.528 258 G N 1.375 110.173 108.800 -0.003 0.000 2.159 258 G HA2 -0.260 3.700 3.960 0.001 0.000 0.227 258 G HA3 -0.260 3.700 3.960 0.001 0.000 0.227 258 G C 0.613 175.501 174.900 -0.020 0.000 0.986 258 G CA 0.305 45.389 45.100 -0.027 0.000 0.651 258 G HN 0.292 nan 8.290 nan 0.000 0.523 259 E N 0.453 120.661 120.200 0.014 0.000 2.219 259 E HA 0.140 4.491 4.350 0.001 0.000 0.198 259 E C 2.186 178.792 176.600 0.010 0.000 0.998 259 E CA 2.120 58.547 56.400 0.044 0.000 0.818 259 E CB -0.244 29.509 29.700 0.089 0.000 0.741 259 E HN 1.174 nan 8.360 nan 0.000 0.477 260 A N -0.637 122.160 122.820 -0.037 0.000 2.637 260 A HA 0.244 4.564 4.320 0.001 0.000 0.293 260 A C 1.241 178.753 177.584 -0.120 0.000 1.216 260 A CA 0.361 52.353 52.037 -0.076 0.000 0.956 260 A CB 0.005 18.947 19.000 -0.097 0.000 1.174 260 A HN 0.176 nan 8.150 nan 0.000 0.525 261 S N -0.945 114.684 115.700 -0.119 0.000 2.524 261 S HA 0.236 4.706 4.470 0.001 0.000 0.215 261 S C 0.576 175.074 174.600 -0.170 0.000 0.986 261 S CA -0.129 57.986 58.200 -0.142 0.000 0.911 261 S CB 0.061 63.190 63.200 -0.119 0.000 0.805 261 S HN 0.369 nan 8.310 nan 0.000 0.501 262 K N 2.564 122.819 120.400 -0.242 0.000 2.143 262 K HA 0.432 4.752 4.320 0.001 0.000 0.272 262 K C -0.092 176.354 176.600 -0.256 0.000 1.001 262 K CA -0.072 55.954 56.287 -0.435 0.000 0.915 262 K CB 1.458 33.327 32.500 -1.052 0.000 1.047 262 K HN 0.477 nan 8.250 nan 0.000 0.458 263 T N -2.168 112.288 114.554 -0.164 0.000 2.926 263 T HA 0.611 4.962 4.350 0.001 0.000 0.289 263 T C -0.347 174.456 174.700 0.173 0.000 1.054 263 T CA -0.812 61.314 62.100 0.044 0.000 1.015 263 T CB 1.861 70.735 68.868 0.010 0.000 1.167 263 T HN 0.466 nan 8.240 nan 0.000 0.526 264 S N -1.107 114.707 115.700 0.190 0.000 2.587 264 S HA 0.421 4.892 4.470 0.001 0.000 0.269 264 S C -0.981 173.686 174.600 0.111 0.000 1.154 264 S CA -0.634 57.682 58.200 0.194 0.000 0.824 264 S CB 1.581 64.948 63.200 0.279 0.000 1.118 264 S HN 0.683 nan 8.310 nan 0.000 0.462 265 D N 1.106 121.561 120.400 0.092 0.000 2.367 265 D HA 0.115 4.755 4.640 0.001 0.000 0.207 265 D C 0.813 177.139 176.300 0.043 0.000 1.034 265 D CA 0.259 54.294 54.000 0.059 0.000 0.861 265 D CB -0.058 40.774 40.800 0.053 0.000 0.943 265 D HN 0.518 nan 8.370 nan 0.000 0.515 266 D N 0.943 121.381 120.400 0.063 0.000 2.192 266 D HA -0.200 4.440 4.640 0.001 0.000 0.189 266 D C 2.071 178.328 176.300 -0.072 0.000 1.007 266 D CA 0.756 54.779 54.000 0.038 0.000 0.859 266 D CB -0.282 40.590 40.800 0.121 0.000 0.936 266 D HN 0.183 nan 8.370 nan 0.000 0.447 267 L N 0.743 121.934 121.223 -0.054 0.000 1.994 267 L HA -0.169 4.172 4.340 0.001 0.000 0.208 267 L C 2.308 179.133 176.870 -0.075 0.000 1.071 267 L CA 1.803 56.592 54.840 -0.086 0.000 0.745 267 L CB -0.835 41.198 42.059 -0.043 0.000 0.892 267 L HN 0.046 nan 8.230 nan 0.000 0.431 268 Q N -0.495 119.284 119.800 -0.034 0.000 2.112 268 Q HA -0.278 4.062 4.340 0.001 0.000 0.206 268 Q C 2.208 178.187 176.000 -0.035 0.000 0.987 268 Q CA 2.043 57.831 55.803 -0.025 0.000 0.858 268 Q CB -0.047 28.690 28.738 -0.002 0.000 0.905 268 Q HN 0.551 nan 8.270 nan 0.000 0.420 269 K N -0.154 120.224 120.400 -0.037 0.000 2.148 269 K HA -0.139 4.181 4.320 0.001 0.000 0.204 269 K C 2.054 178.614 176.600 -0.067 0.000 1.050 269 K CA 0.656 56.923 56.287 -0.033 0.000 0.942 269 K CB -0.003 32.492 32.500 -0.008 0.000 0.724 269 K HN 0.146 nan 8.250 nan 0.000 0.446 270 L N 0.940 122.082 121.223 -0.136 0.000 2.068 270 L HA -0.046 4.294 4.340 0.001 0.000 0.204 270 L C 1.851 178.643 176.870 -0.130 0.000 1.076 270 L CA 1.570 56.298 54.840 -0.188 0.000 0.753 270 L CB -0.029 41.819 42.059 -0.352 0.000 0.910 270 L HN 0.192 nan 8.230 nan 0.000 0.439 271 I N -4.716 115.787 120.570 -0.111 0.000 4.227 271 I HA 0.604 4.775 4.170 0.001 0.000 0.334 271 I C 0.945 177.026 176.117 -0.059 0.000 1.341 271 I CA 0.237 61.481 61.300 -0.093 0.000 1.123 271 I CB 0.148 38.083 38.000 -0.108 0.000 1.097 271 I HN 0.192 nan 8.210 nan 0.000 0.399 272 G N 1.384 110.156 108.800 -0.045 0.000 2.587 272 G HA2 -0.190 3.770 3.960 0.001 0.000 0.212 272 G HA3 -0.190 3.770 3.960 0.001 0.000 0.212 272 G C -0.429 174.459 174.900 -0.020 0.000 1.327 272 G CA -0.276 44.808 45.100 -0.027 0.000 0.898 272 G HN 0.373 nan 8.290 nan 0.000 0.551 273 S N 0.205 115.898 115.700 -0.012 0.000 2.552 273 S HA 0.381 4.851 4.470 0.001 0.000 0.289 273 S C 0.928 175.525 174.600 -0.004 0.000 1.304 273 S CA 0.097 58.294 58.200 -0.005 0.000 1.063 273 S CB 0.237 63.436 63.200 -0.003 0.000 0.848 273 S HN 0.642 nan 8.310 nan 0.000 0.499 274 L N 2.370 123.595 121.223 0.003 0.000 2.421 274 L HA 0.337 4.678 4.340 0.001 0.000 0.263 274 L C 0.698 177.573 176.870 0.010 0.000 1.122 274 L CA -0.796 54.050 54.840 0.009 0.000 0.804 274 L CB 0.358 42.431 42.059 0.023 0.000 1.150 274 L HN 0.483 nan 8.230 nan 0.000 0.457 275 T N 1.698 116.259 114.554 0.011 0.000 2.814 275 T HA 0.245 4.595 4.350 0.001 0.000 0.297 275 T C -2.154 172.546 174.700 -0.001 0.000 0.956 275 T CA -0.896 61.206 62.100 0.004 0.000 1.123 275 T CB 0.559 69.429 68.868 0.003 0.000 0.902 275 T HN 0.341 nan 8.240 nan 0.000 0.528 276 P HA 0.133 nan 4.420 nan 0.000 0.270 276 P C 0.937 178.195 177.300 -0.069 0.000 1.223 276 P CA -0.642 62.441 63.100 -0.028 0.000 0.785 276 P CB 0.517 32.200 31.700 -0.028 0.000 0.923 277 L N 2.319 123.473 121.223 -0.116 0.000 2.027 277 L HA -0.140 4.200 4.340 0.001 0.000 0.206 277 L C 2.180 178.932 176.870 -0.196 0.000 1.074 277 L CA 1.912 56.608 54.840 -0.240 0.000 0.745 277 L CB -0.862 40.954 42.059 -0.406 0.000 0.898 277 L HN 0.306 nan 8.230 nan 0.000 0.433 278 K N -0.488 119.829 120.400 -0.137 0.000 2.059 278 K HA -0.313 4.007 4.320 0.001 0.000 0.212 278 K C 2.163 178.716 176.600 -0.079 0.000 1.050 278 K CA 2.301 58.529 56.287 -0.099 0.000 0.927 278 K CB -0.194 32.267 32.500 -0.065 0.000 0.714 278 K HN 0.511 nan 8.250 nan 0.000 0.447 279 E N -0.656 119.505 120.200 -0.064 0.000 2.077 279 E HA -0.146 4.204 4.350 0.001 0.000 0.193 279 E C 1.640 178.211 176.600 -0.047 0.000 0.989 279 E CA 1.716 58.089 56.400 -0.046 0.000 0.800 279 E CB 0.093 29.774 29.700 -0.032 0.000 0.746 279 E HN 0.310 nan 8.360 nan 0.000 0.452 280 T N 0.214 114.732 114.554 -0.061 0.000 2.881 280 T HA -0.109 4.241 4.350 0.001 0.000 0.270 280 T C 1.839 176.505 174.700 -0.057 0.000 1.068 280 T CA 1.033 63.101 62.100 -0.052 0.000 1.131 280 T CB -0.019 68.815 68.868 -0.057 0.000 0.871 280 T HN 0.017 nan 8.240 nan 0.000 0.479 281 V N 1.179 121.044 119.914 -0.081 0.000 2.283 281 V HA -0.113 4.008 4.120 0.001 0.000 0.243 281 V C 2.461 178.529 176.094 -0.042 0.000 1.039 281 V CA 1.382 63.640 62.300 -0.071 0.000 1.016 281 V CB -0.462 31.302 31.823 -0.097 0.000 0.650 281 V HN 0.393 nan 8.190 nan 0.000 0.449 282 K N -0.179 120.197 120.400 -0.041 0.000 2.044 282 K HA -0.307 4.013 4.320 0.001 0.000 0.210 282 K C 2.331 178.919 176.600 -0.021 0.000 1.049 282 K CA 2.043 58.314 56.287 -0.027 0.000 0.927 282 K CB -0.254 32.230 32.500 -0.026 0.000 0.713 282 K HN 0.277 nan 8.250 nan 0.000 0.443 283 Q N 0.128 119.915 119.800 -0.022 0.000 2.226 283 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 283 Q C 1.513 177.506 176.000 -0.012 0.000 0.975 283 Q CA 1.574 57.367 55.803 -0.015 0.000 0.866 283 Q CB -0.058 28.671 28.738 -0.015 0.000 0.915 283 Q HN 0.363 nan 8.270 nan 0.000 0.440 284 A N -1.365 121.447 122.820 -0.013 0.000 2.238 284 A HA 0.253 4.574 4.320 0.001 0.000 0.208 284 A C -0.172 177.410 177.584 -0.004 0.000 1.177 284 A CA 0.262 52.296 52.037 -0.006 0.000 0.804 284 A CB 0.207 19.205 19.000 -0.003 0.000 0.823 284 A HN 0.237 nan 8.150 nan 0.000 0.482 285 L N 0.000 121.219 121.223 -0.007 0.000 2.949 285 L HA 0.000 4.340 4.340 0.001 0.000 0.249 285 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 285 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502