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 3nnk_1_D DATA FIRST_RESID 2 DATA SEQUENCE DITQFSQLNP PSRLLMGPGP INADPRVLRA MSSQLIGQYD PAMTHYMNEV DATA SEQUENCE MALYRGVFRT ENRWTMLVDG TSRAGIEAIL VSAIRPGDKV LVPVFGRFGH DATA SEQUENCE LLCEIARRCR AEVHTIEVPW GEVFTPDQVE DAVKRIRPRL LLTVQGDTST DATA SEQUENCE TMLQPLAELG EICRRYDALF YTDATASLGG NPLETDVWGL DAVSAGMQXC DATA SEQUENCE LGGPSGTSPI TLSARMEEAI RRRKCVEEGI RTDAHRDGDE EMIYSNYFDL DATA SEQUENCE GMVMDYWGPE RLNHHTEATT ALFGARECAR LILQEGLDYG IARHKLHGDA DATA SEQUENCE LVKGIQAMGL ETFGDLKHKM NNVLGVVIPQ GINGDQARKL MLEDFGIEIG DATA SEQUENCE TSFGPLHGKV WRIGTMGYNA RKDCVMTTLS ALEAVLNYLK FPTTQGAAMQ DATA SEQUENCE AAWDHYRSER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.441 176.300 0.234 0.000 2.045 2 D CA 0.000 54.073 54.000 0.121 0.000 0.868 2 D CB 0.000 40.842 40.800 0.070 0.000 0.688 3 I N 0.754 121.450 120.570 0.210 0.000 2.916 3 I HA -0.022 4.148 4.170 -0.000 0.000 0.267 3 I C 2.634 178.920 176.117 0.282 0.000 1.263 3 I CA 2.825 64.284 61.300 0.264 0.000 1.471 3 I CB -0.118 37.920 38.000 0.063 0.000 1.089 3 I HN 0.719 nan 8.210 nan 0.000 0.468 4 T N -1.103 113.554 114.554 0.171 0.000 2.951 4 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 4 T C 1.540 176.296 174.700 0.093 0.000 1.073 4 T CA 1.100 63.266 62.100 0.110 0.000 1.134 4 T CB -0.589 68.316 68.868 0.061 0.000 0.884 4 T HN 0.680 nan 8.240 nan 0.000 0.479 5 Q N 0.218 120.052 119.800 0.058 0.000 2.322 5 Q HA 0.190 4.530 4.340 -0.000 0.000 0.203 5 Q C -0.580 175.292 176.000 -0.213 0.000 0.923 5 Q CA -0.190 55.563 55.803 -0.083 0.000 0.949 5 Q CB -0.505 28.142 28.738 -0.152 0.000 1.039 5 Q HN 0.505 nan 8.270 nan 0.000 0.496 6 F N 2.727 122.680 119.950 0.006 0.000 2.351 6 F HA 0.236 4.763 4.527 -0.000 0.000 0.362 6 F C 0.512 176.316 175.800 0.006 0.000 1.131 6 F CA -0.729 57.275 58.000 0.006 0.000 1.187 6 F CB 0.816 39.820 39.000 0.006 0.000 1.434 6 F HN 0.065 nan 8.300 nan 0.000 0.553 7 S N 1.876 117.640 115.700 0.105 0.000 2.707 7 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 7 S C -0.187 174.459 174.600 0.077 0.000 1.179 7 S CA -1.163 57.081 58.200 0.073 0.000 0.992 7 S CB 0.912 64.130 63.200 0.030 0.000 1.030 7 S HN 0.634 nan 8.310 nan 0.000 0.554 8 Q N 0.292 120.125 119.800 0.054 0.000 2.469 8 Q HA 0.165 4.505 4.340 -0.000 0.000 0.279 8 Q C -0.321 175.705 176.000 0.044 0.000 1.097 8 Q CA -0.614 55.217 55.803 0.047 0.000 0.951 8 Q CB 0.112 28.870 28.738 0.034 0.000 1.297 8 Q HN 0.592 nan 8.270 nan 0.000 0.465 9 L N 2.554 123.802 121.223 0.042 0.000 2.559 9 L HA 0.001 4.341 4.340 -0.000 0.000 0.274 9 L C -0.268 176.619 176.870 0.029 0.000 1.205 9 L CA 1.252 56.115 54.840 0.038 0.000 0.907 9 L CB -0.371 41.710 42.059 0.036 0.000 1.153 9 L HN 1.043 nan 8.230 nan 0.000 0.490 10 N N 6.066 124.783 118.700 0.027 0.000 2.716 10 N HA 0.274 5.014 4.740 -0.000 0.000 0.245 10 N C -2.412 173.110 175.510 0.019 0.000 1.495 10 N CA -0.836 52.227 53.050 0.020 0.000 0.759 10 N CB 1.093 39.590 38.487 0.016 0.000 1.261 10 N HN 0.448 nan 8.380 nan 0.000 0.515 11 P HA 0.366 nan 4.420 nan 0.000 0.275 11 P C -2.561 174.751 177.300 0.020 0.000 1.228 11 P CA -0.732 62.382 63.100 0.023 0.000 0.786 11 P CB 0.367 32.084 31.700 0.027 0.000 0.927 12 P HA 0.094 nan 4.420 nan 0.000 0.274 12 P C -0.101 177.212 177.300 0.022 0.000 1.231 12 P CA -0.317 62.793 63.100 0.017 0.000 0.790 12 P CB 0.571 32.280 31.700 0.016 0.000 0.951 13 S N 1.993 117.705 115.700 0.020 0.000 2.549 13 S HA 0.204 4.674 4.470 -0.000 0.000 0.283 13 S C -0.096 174.522 174.600 0.030 0.000 1.320 13 S CA -0.292 57.923 58.200 0.025 0.000 1.058 13 S CB -0.433 62.780 63.200 0.022 0.000 0.882 13 S HN 0.294 nan 8.310 nan 0.000 0.498 14 R N 2.821 123.344 120.500 0.038 0.000 2.626 14 R HA 0.375 4.715 4.340 -0.000 0.000 0.274 14 R C -1.709 174.618 176.300 0.045 0.000 1.031 14 R CA -0.776 55.348 56.100 0.041 0.000 0.898 14 R CB 1.319 31.645 30.300 0.042 0.000 1.222 14 R HN 0.593 nan 8.270 nan 0.000 0.455 15 L N 3.773 125.019 121.223 0.038 0.000 2.264 15 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 15 L C -0.765 176.121 176.870 0.028 0.000 1.039 15 L CA -0.191 54.667 54.840 0.030 0.000 0.829 15 L CB 0.668 42.734 42.059 0.012 0.000 1.211 15 L HN 0.486 nan 8.230 nan 0.000 0.427 16 L N 6.701 127.948 121.223 0.041 0.000 2.282 16 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 16 L C 0.243 177.136 176.870 0.038 0.000 1.075 16 L CA 0.024 54.891 54.840 0.044 0.000 0.839 16 L CB 0.395 42.490 42.059 0.060 0.000 1.219 16 L HN 0.591 nan 8.230 nan 0.000 0.434 17 M N 2.651 122.265 119.600 0.022 0.000 2.959 17 M HA 0.305 4.785 4.480 -0.000 0.000 0.337 17 M C 0.550 176.868 176.300 0.031 0.000 1.220 17 M CA -0.068 55.242 55.300 0.017 0.000 0.893 17 M CB 0.343 32.933 32.600 -0.017 0.000 1.322 17 M HN 0.518 nan 8.290 nan 0.000 0.519 18 G N 1.397 110.230 108.800 0.055 0.000 2.702 18 G HA2 0.549 4.509 3.960 -0.000 0.000 0.254 18 G HA3 0.549 4.509 3.960 -0.000 0.000 0.254 18 G C -1.999 172.960 174.900 0.098 0.000 1.380 18 G CA -0.612 44.535 45.100 0.079 0.000 1.042 18 G HN 0.136 nan 8.290 nan 0.000 0.557 19 P HA 0.220 nan 4.420 nan 0.000 0.245 19 P C 0.555 177.924 177.300 0.115 0.000 1.212 19 P CA 1.066 64.243 63.100 0.129 0.000 0.774 19 P CB 0.504 32.306 31.700 0.170 0.000 0.999 20 G N 0.934 109.801 108.800 0.111 0.000 2.402 20 G HA2 0.109 4.069 3.960 -0.000 0.000 0.666 20 G HA3 0.109 4.069 3.960 -0.000 0.000 0.666 20 G C -3.233 171.730 174.900 0.106 0.000 1.402 20 G CA -0.923 44.236 45.100 0.098 0.000 0.920 20 G HN -0.060 nan 8.290 nan 0.000 0.651 21 P HA 0.643 nan 4.420 nan 0.000 0.274 21 P C -0.072 177.275 177.300 0.079 0.000 1.237 21 P CA -0.387 62.760 63.100 0.079 0.000 0.793 21 P CB 1.202 32.945 31.700 0.071 0.000 0.977 22 I N -1.862 118.756 120.570 0.080 0.000 2.863 22 I HA 0.460 4.630 4.170 -0.000 0.000 0.311 22 I C -0.325 175.845 176.117 0.089 0.000 1.026 22 I CA -1.291 60.061 61.300 0.086 0.000 1.077 22 I CB 0.761 38.818 38.000 0.094 0.000 1.262 22 I HN 0.115 nan 8.210 nan 0.000 0.461 23 N N 2.439 121.201 118.700 0.103 0.000 2.219 23 N HA 0.284 5.024 4.740 -0.000 0.000 0.263 23 N C -0.243 175.324 175.510 0.096 0.000 1.269 23 N CA 0.620 53.737 53.050 0.112 0.000 0.831 23 N CB 0.347 38.941 38.487 0.179 0.000 1.059 23 N HN 0.891 nan 8.380 nan 0.000 0.475 24 A N 1.646 124.474 122.820 0.014 0.000 2.371 24 A HA 0.087 4.407 4.320 -0.000 0.000 0.257 24 A C 0.180 177.607 177.584 -0.261 0.000 1.089 24 A CA -0.548 51.457 52.037 -0.054 0.000 0.794 24 A CB 0.355 19.328 19.000 -0.044 0.000 1.029 24 A HN 0.684 nan 8.150 nan 0.000 0.488 25 D N 1.868 122.089 120.400 -0.299 0.000 2.417 25 D HA 0.122 4.762 4.640 -0.000 0.000 0.250 25 D C -1.595 174.454 176.300 -0.417 0.000 1.166 25 D CA -1.290 52.355 54.000 -0.591 0.000 0.881 25 D CB 1.112 41.769 40.800 -0.240 0.000 1.164 25 D HN 0.122 nan 8.370 nan 0.000 0.467 26 P HA -0.087 nan 4.420 nan 0.000 0.221 26 P C 0.922 178.138 177.300 -0.141 0.000 1.145 26 P CA 1.005 63.957 63.100 -0.246 0.000 0.795 26 P CB 0.316 31.894 31.700 -0.203 0.000 0.775 27 R N -1.029 119.392 120.500 -0.132 0.000 2.115 27 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 27 R C 2.083 178.345 176.300 -0.063 0.000 1.100 27 R CA 0.843 56.897 56.100 -0.077 0.000 0.980 27 R CB -1.362 28.904 30.300 -0.057 0.000 0.875 27 R HN 0.083 nan 8.270 nan 0.000 0.445 28 V N 0.920 120.792 119.914 -0.069 0.000 2.358 28 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 28 V C 2.140 178.220 176.094 -0.022 0.000 1.047 28 V CA 1.561 63.840 62.300 -0.034 0.000 1.035 28 V CB -0.412 31.394 31.823 -0.028 0.000 0.658 28 V HN 0.247 nan 8.190 nan 0.000 0.452 29 L N -0.606 120.589 121.223 -0.046 0.000 2.056 29 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 29 L C 2.822 179.684 176.870 -0.013 0.000 1.078 29 L CA 1.635 56.459 54.840 -0.028 0.000 0.749 29 L CB -0.558 41.472 42.059 -0.047 0.000 0.901 29 L HN 0.221 nan 8.230 nan 0.000 0.433 30 R N -0.117 120.366 120.500 -0.028 0.000 2.092 30 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 30 R C 2.338 178.629 176.300 -0.015 0.000 1.119 30 R CA 1.245 57.333 56.100 -0.021 0.000 0.970 30 R CB -0.434 29.847 30.300 -0.032 0.000 0.864 30 R HN 0.332 nan 8.270 nan 0.000 0.440 31 A N 0.688 123.496 122.820 -0.020 0.000 2.067 31 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 31 A C 2.015 179.634 177.584 0.059 0.000 1.158 31 A CA 1.078 53.098 52.037 -0.028 0.000 0.661 31 A CB -0.312 18.662 19.000 -0.043 0.000 0.801 31 A HN 0.205 nan 8.150 nan 0.000 0.452 32 M N 0.045 119.694 119.600 0.080 0.000 2.419 32 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 32 M C 2.143 178.513 176.300 0.118 0.000 1.082 32 M CA 1.333 56.708 55.300 0.126 0.000 1.119 32 M CB -0.112 32.534 32.600 0.076 0.000 1.398 32 M HN 0.607 nan 8.290 nan 0.000 0.453 33 S N -0.958 114.786 115.700 0.073 0.000 2.561 33 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 33 S C 1.012 175.656 174.600 0.074 0.000 0.977 33 S CA -0.136 58.100 58.200 0.060 0.000 0.926 33 S CB -0.318 62.901 63.200 0.031 0.000 0.769 33 S HN 0.327 nan 8.310 nan 0.000 0.533 34 S N 1.459 117.211 115.700 0.087 0.000 2.560 34 S HA 0.179 4.649 4.470 -0.000 0.000 0.284 34 S C -0.030 174.676 174.600 0.176 0.000 1.327 34 S CA -0.486 57.754 58.200 0.066 0.000 1.055 34 S CB 0.465 63.606 63.200 -0.098 0.000 0.868 34 S HN 0.593 nan 8.310 nan 0.000 0.506 35 Q N 2.913 122.790 119.800 0.128 0.000 2.394 35 Q HA 0.401 4.741 4.340 -0.000 0.000 0.248 35 Q C -0.715 175.437 176.000 0.252 0.000 0.992 35 Q CA 0.231 56.124 55.803 0.150 0.000 0.888 35 Q CB 0.453 29.245 28.738 0.091 0.000 1.257 35 Q HN 0.687 nan 8.270 nan 0.000 0.462 36 L N 3.693 125.036 121.223 0.199 0.000 2.439 36 L HA 0.495 4.835 4.340 -0.000 0.000 0.259 36 L C 0.432 177.402 176.870 0.166 0.000 1.129 36 L CA -0.965 53.992 54.840 0.196 0.000 0.803 36 L CB 0.521 42.624 42.059 0.072 0.000 1.161 36 L HN 0.625 nan 8.230 nan 0.000 0.462 37 I N -1.518 119.151 120.570 0.166 0.000 3.170 37 I HA 0.679 4.849 4.170 -0.000 0.000 0.312 37 I C 0.311 176.465 176.117 0.063 0.000 1.085 37 I CA -0.668 60.703 61.300 0.117 0.000 0.999 37 I CB 1.227 39.313 38.000 0.144 0.000 1.233 37 I HN 0.567 nan 8.210 nan 0.000 0.467 38 G N 0.875 109.705 108.800 0.051 0.000 2.636 38 G HA2 0.075 4.035 3.960 -0.000 0.000 0.246 38 G HA3 0.075 4.035 3.960 -0.000 0.000 0.246 38 G C 0.389 175.286 174.900 -0.006 0.000 1.216 38 G CA -0.024 45.095 45.100 0.032 0.000 0.854 38 G HN 0.938 nan 8.290 nan 0.000 0.572 39 Q N -0.429 119.341 119.800 -0.049 0.000 2.112 39 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 39 Q C 0.777 176.560 176.000 -0.361 0.000 0.987 39 Q CA 1.702 57.368 55.803 -0.228 0.000 0.858 39 Q CB -0.123 28.437 28.738 -0.295 0.000 0.905 39 Q HN 0.694 nan 8.270 nan 0.000 0.420 40 Y N 0.250 120.555 120.300 0.009 0.000 2.660 40 Y HA 0.247 4.797 4.550 -0.000 0.000 0.254 40 Y C -0.260 175.639 175.900 -0.001 0.000 1.176 40 Y CA -0.773 57.327 58.100 0.000 0.000 1.195 40 Y CB 0.541 39.008 38.460 0.011 0.000 1.190 40 Y HN 0.046 nan 8.280 nan 0.000 0.535 41 D N 1.763 122.223 120.400 0.101 0.000 2.488 41 D HA -0.044 4.596 4.640 -0.000 0.000 0.238 41 D C -1.671 174.657 176.300 0.046 0.000 1.138 41 D CA -0.933 53.108 54.000 0.068 0.000 0.873 41 D CB 1.665 42.499 40.800 0.058 0.000 1.183 41 D HN 0.080 nan 8.370 nan 0.000 0.458 42 P HA -0.167 nan 4.420 nan 0.000 0.217 42 P C 0.787 178.072 177.300 -0.025 0.000 1.148 42 P CA 1.466 64.567 63.100 0.001 0.000 0.834 42 P CB 0.163 31.849 31.700 -0.023 0.000 0.783 43 A N -1.400 121.392 122.820 -0.047 0.000 1.929 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 43 A C 2.181 179.694 177.584 -0.119 0.000 1.176 43 A CA 1.752 53.703 52.037 -0.142 0.000 0.628 43 A CB -1.239 17.694 19.000 -0.112 0.000 0.816 43 A HN 0.106 nan 8.150 nan 0.000 0.444 44 M N 0.925 120.544 119.600 0.032 0.000 2.099 44 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 44 M C 2.189 178.490 176.300 0.003 0.000 1.067 44 M CA 2.624 57.974 55.300 0.084 0.000 1.124 44 M CB -1.008 31.604 32.600 0.020 0.000 1.353 44 M HN 0.538 nan 8.290 nan 0.000 0.410 45 T N -2.485 112.054 114.554 -0.025 0.000 2.788 45 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 45 T C 2.058 176.772 174.700 0.023 0.000 1.044 45 T CA 1.758 63.835 62.100 -0.038 0.000 1.139 45 T CB -1.121 67.754 68.868 0.012 0.000 0.867 45 T HN 0.615 nan 8.240 nan 0.000 0.454 46 H N -0.047 118.977 119.070 -0.077 0.000 2.357 46 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 46 H C 1.951 177.283 175.328 0.007 0.000 1.082 46 H CA 1.480 57.477 56.048 -0.086 0.000 1.342 46 H CB -0.299 29.341 29.762 -0.203 0.000 1.389 46 H HN 0.565 nan 8.280 nan 0.000 0.511 47 Y N 0.231 120.497 120.300 -0.058 0.000 2.242 47 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 47 Y C 3.030 178.933 175.900 0.005 0.000 1.137 47 Y CA 0.608 58.675 58.100 -0.056 0.000 1.181 47 Y CB 0.030 38.559 38.460 0.114 0.000 0.989 47 Y HN 0.188 nan 8.280 nan 0.000 0.527 48 M N -0.120 119.559 119.600 0.131 0.000 2.117 48 M HA -0.260 4.220 4.480 -0.000 0.000 0.262 48 M C 1.501 177.957 176.300 0.260 0.000 1.065 48 M CA 1.896 57.259 55.300 0.105 0.000 1.114 48 M CB -0.493 31.918 32.600 -0.314 0.000 1.361 48 M HN 0.310 nan 8.290 nan 0.000 0.408 49 N N -0.248 118.529 118.700 0.128 0.000 2.309 49 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 49 N C 1.488 177.050 175.510 0.087 0.000 1.018 49 N CA 0.772 53.893 53.050 0.120 0.000 0.876 49 N CB 0.038 38.572 38.487 0.079 0.000 0.972 49 N HN 0.405 nan 8.380 nan 0.000 0.434 50 E N 0.372 120.591 120.200 0.032 0.000 2.072 50 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 50 E C 1.938 178.610 176.600 0.121 0.000 0.982 50 E CA 0.696 57.113 56.400 0.029 0.000 0.803 50 E CB 0.133 29.818 29.700 -0.026 0.000 0.755 50 E HN 0.140 nan 8.360 nan 0.000 0.453 51 V N 1.527 121.569 119.914 0.213 0.000 2.332 51 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 51 V C 2.291 178.564 176.094 0.298 0.000 1.055 51 V CA 1.668 64.153 62.300 0.308 0.000 1.038 51 V CB -0.414 31.643 31.823 0.391 0.000 0.651 51 V HN 0.320 nan 8.190 nan 0.000 0.450 52 M N -0.138 119.596 119.600 0.223 0.000 2.086 52 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 52 M C 2.436 178.806 176.300 0.118 0.000 1.067 52 M CA 2.259 57.641 55.300 0.138 0.000 1.116 52 M CB -0.671 31.996 32.600 0.111 0.000 1.348 52 M HN 0.385 nan 8.290 nan 0.000 0.407 53 A N 0.502 123.375 122.820 0.088 0.000 1.933 53 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 53 A C 2.134 179.738 177.584 0.034 0.000 1.175 53 A CA 1.400 53.466 52.037 0.048 0.000 0.628 53 A CB -0.894 18.126 19.000 0.033 0.000 0.814 53 A HN 0.439 nan 8.150 nan 0.000 0.444 54 L N -2.490 118.751 121.223 0.031 0.000 2.027 54 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 54 L C 2.469 179.252 176.870 -0.145 0.000 1.074 54 L CA 1.323 56.119 54.840 -0.074 0.000 0.745 54 L CB -0.544 41.440 42.059 -0.125 0.000 0.898 54 L HN 0.449 nan 8.230 nan 0.000 0.433 55 Y N -0.289 119.997 120.300 -0.023 0.000 2.439 55 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 55 Y C 2.637 178.568 175.900 0.052 0.000 1.130 55 Y CA 0.686 58.754 58.100 -0.054 0.000 1.254 55 Y CB -0.186 38.259 38.460 -0.026 0.000 1.000 55 Y HN 0.016 nan 8.280 nan 0.000 0.554 56 R N -0.616 119.994 120.500 0.183 0.000 2.096 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 56 R C 2.541 178.880 176.300 0.064 0.000 1.127 56 R CA 1.236 57.414 56.100 0.132 0.000 0.968 56 R CB -0.790 29.548 30.300 0.063 0.000 0.861 56 R HN 0.423 nan 8.270 nan 0.000 0.440 57 G N 0.217 109.016 108.800 -0.002 0.000 2.404 57 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 57 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 57 G C 1.452 176.302 174.900 -0.083 0.000 1.174 57 G CA 0.541 45.611 45.100 -0.049 0.000 0.780 57 G HN 0.114 nan 8.290 nan 0.000 0.537 58 V N 0.338 120.161 119.914 -0.152 0.000 2.295 58 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 58 V C 2.445 178.432 176.094 -0.179 0.000 1.049 58 V CA 1.329 63.488 62.300 -0.235 0.000 1.024 58 V CB -0.611 30.957 31.823 -0.426 0.000 0.648 58 V HN 0.272 nan 8.190 nan 0.000 0.447 59 F N -0.100 119.833 119.950 -0.029 0.000 2.502 59 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 59 F C 1.418 177.148 175.800 -0.116 0.000 1.111 59 F CA 0.322 58.288 58.000 -0.057 0.000 1.445 59 F CB -0.201 38.783 39.000 -0.026 0.000 1.081 59 F HN 0.074 nan 8.300 nan 0.000 0.558 60 R N 0.603 121.135 120.500 0.053 0.000 3.201 60 R HA -0.175 4.165 4.340 -0.000 0.000 0.254 60 R C -0.213 176.068 176.300 -0.031 0.000 0.978 60 R CA 0.847 56.925 56.100 -0.037 0.000 0.661 60 R CB -2.381 27.843 30.300 -0.127 0.000 1.170 60 R HN 0.290 nan 8.270 nan 0.000 0.430 61 T N -1.930 112.631 114.554 0.012 0.000 2.868 61 T HA 0.396 4.746 4.350 -0.000 0.000 0.306 61 T C 0.465 175.164 174.700 -0.002 0.000 1.224 61 T CA -0.577 61.520 62.100 -0.004 0.000 1.012 61 T CB 1.667 70.531 68.868 -0.005 0.000 1.221 61 T HN 0.299 nan 8.240 nan 0.000 0.499 62 E N 0.963 121.153 120.200 -0.015 0.000 2.481 62 E HA 0.152 4.502 4.350 -0.000 0.000 0.198 62 E C -0.148 176.431 176.600 -0.034 0.000 1.027 62 E CA -0.331 56.056 56.400 -0.022 0.000 0.900 62 E CB 0.250 29.936 29.700 -0.023 0.000 0.993 62 E HN 0.441 nan 8.360 nan 0.000 0.482 63 N N 2.130 120.813 118.700 -0.028 0.000 2.223 63 N HA -0.136 4.604 4.740 -0.000 0.000 0.271 63 N C 0.863 176.325 175.510 -0.081 0.000 1.315 63 N CA 0.443 53.472 53.050 -0.035 0.000 0.835 63 N CB 0.502 38.977 38.487 -0.021 0.000 1.066 63 N HN 0.220 nan 8.380 nan 0.000 0.486 64 R N 2.448 122.849 120.500 -0.166 0.000 2.091 64 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 64 R C -0.098 175.922 176.300 -0.466 0.000 1.136 64 R CA 1.207 57.075 56.100 -0.387 0.000 0.959 64 R CB 0.068 30.015 30.300 -0.588 0.000 0.856 64 R HN 0.612 nan 8.270 nan 0.000 0.437 65 W N 1.481 122.759 121.300 -0.038 0.000 2.228 65 W HA 0.276 4.936 4.660 -0.000 0.000 0.364 65 W C -0.844 175.600 176.519 -0.125 0.000 0.917 65 W CA -0.690 56.610 57.345 -0.076 0.000 1.513 65 W CB 1.092 30.509 29.460 -0.072 0.000 1.494 65 W HN -0.139 nan 8.180 nan 0.000 0.346 66 T N 4.839 119.417 114.554 0.040 0.000 2.847 66 T HA 0.634 4.984 4.350 -0.000 0.000 0.291 66 T C 0.116 174.715 174.700 -0.169 0.000 0.998 66 T CA -0.710 61.379 62.100 -0.019 0.000 0.967 66 T CB 0.863 69.776 68.868 0.075 0.000 0.954 66 T HN 0.383 nan 8.240 nan 0.000 0.441 67 M N 1.802 121.199 119.600 -0.339 0.000 3.815 67 M HA 0.676 5.156 4.480 -0.000 0.000 0.347 67 M C -2.086 173.826 176.300 -0.647 0.000 1.626 67 M CA -1.199 53.596 55.300 -0.841 0.000 0.844 67 M CB 1.288 33.038 32.600 -1.417 0.000 2.202 67 M HN 0.265 nan 8.290 nan 0.000 0.467 68 L N 1.488 122.282 121.223 -0.716 0.000 2.365 68 L HA 0.732 5.072 4.340 -0.000 0.000 0.273 68 L C -0.986 175.888 176.870 0.007 0.000 1.000 68 L CA -1.192 53.530 54.840 -0.196 0.000 0.819 68 L CB 2.131 44.222 42.059 0.053 0.000 1.284 68 L HN 0.410 nan 8.230 nan 0.000 0.418 69 V N 0.512 120.439 119.914 0.022 0.000 2.439 69 V HA 0.239 4.359 4.120 -0.000 0.000 0.282 69 V C 0.516 176.692 176.094 0.137 0.000 1.039 69 V CA -0.222 62.130 62.300 0.087 0.000 0.913 69 V CB 1.453 33.321 31.823 0.075 0.000 0.983 69 V HN 0.929 nan 8.190 nan 0.000 0.460 70 D N 3.739 124.228 120.400 0.149 0.000 2.551 70 D HA 0.548 5.188 4.640 -0.000 0.000 0.223 70 D C 0.416 176.865 176.300 0.248 0.000 1.144 70 D CA 0.645 54.758 54.000 0.189 0.000 1.025 70 D CB 0.475 41.388 40.800 0.189 0.000 1.085 70 D HN 1.079 nan 8.370 nan 0.000 0.506 71 G N -0.097 108.828 108.800 0.208 0.000 2.466 71 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 71 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 71 G C 0.177 175.163 174.900 0.143 0.000 1.460 71 G CA 0.152 45.379 45.100 0.211 0.000 0.791 71 G HN 0.824 nan 8.290 nan 0.000 0.505 72 T N -1.279 113.347 114.554 0.121 0.000 2.734 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.314 72 T C 1.840 176.585 174.700 0.073 0.000 1.057 72 T CA 0.877 63.029 62.100 0.087 0.000 1.047 72 T CB 0.728 69.643 68.868 0.078 0.000 0.991 72 T HN 0.816 nan 8.240 nan 0.000 0.540 73 S N 1.115 116.846 115.700 0.052 0.000 2.389 73 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 73 S C 2.042 176.658 174.600 0.027 0.000 1.052 73 S CA 1.799 60.018 58.200 0.032 0.000 1.053 73 S CB -0.621 62.583 63.200 0.006 0.000 0.886 73 S HN 0.894 nan 8.310 nan 0.000 0.456 74 R N 1.404 121.926 120.500 0.037 0.000 2.307 74 R HA 0.318 4.658 4.340 -0.000 0.000 0.199 74 R C 2.039 178.311 176.300 -0.048 0.000 1.000 74 R CA 0.814 56.925 56.100 0.018 0.000 1.023 74 R CB -0.339 29.994 30.300 0.055 0.000 0.908 74 R HN 0.352 nan 8.270 nan 0.000 0.473 75 A N 1.571 124.384 122.820 -0.012 0.000 1.929 75 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 75 A C 2.388 179.836 177.584 -0.227 0.000 1.176 75 A CA 1.193 53.185 52.037 -0.075 0.000 0.628 75 A CB -0.894 18.262 19.000 0.260 0.000 0.816 75 A HN 0.501 nan 8.150 nan 0.000 0.444 76 G N 0.451 109.207 108.800 -0.072 0.000 2.421 76 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 76 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 76 G C 1.521 176.344 174.900 -0.128 0.000 1.171 76 G CA 1.168 46.224 45.100 -0.073 0.000 0.775 76 G HN 0.467 nan 8.290 nan 0.000 0.543 77 I N 0.464 120.982 120.570 -0.086 0.000 2.091 77 I HA -0.240 3.930 4.170 -0.000 0.000 0.239 77 I C 2.677 178.627 176.117 -0.278 0.000 1.061 77 I CA 1.871 63.105 61.300 -0.110 0.000 1.317 77 I CB -0.344 37.648 38.000 -0.013 0.000 1.031 77 I HN 0.265 nan 8.210 nan 0.000 0.401 78 E N 0.808 120.804 120.200 -0.340 0.000 2.110 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 78 E C 2.260 178.533 176.600 -0.544 0.000 0.988 78 E CA 1.175 57.306 56.400 -0.448 0.000 0.804 78 E CB -0.034 29.339 29.700 -0.545 0.000 0.745 78 E HN 0.502 nan 8.360 nan 0.000 0.458 79 A N 0.891 123.314 122.820 -0.662 0.000 1.883 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 79 A C 2.132 179.589 177.584 -0.213 0.000 1.186 79 A CA 1.334 53.152 52.037 -0.366 0.000 0.624 79 A CB -0.591 18.303 19.000 -0.175 0.000 0.822 79 A HN 0.301 nan 8.150 nan 0.000 0.444 80 I N -0.223 120.199 120.570 -0.246 0.000 2.202 80 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 80 I C 2.379 178.334 176.117 -0.270 0.000 1.091 80 I CA 1.027 62.177 61.300 -0.249 0.000 1.368 80 I CB -0.269 37.547 38.000 -0.306 0.000 1.058 80 I HN 0.312 nan 8.210 nan 0.000 0.410 81 L N -0.210 120.822 121.223 -0.318 0.000 2.027 81 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 81 L C 2.615 179.405 176.870 -0.134 0.000 1.074 81 L CA 1.059 55.751 54.840 -0.246 0.000 0.745 81 L CB -0.861 41.052 42.059 -0.243 0.000 0.898 81 L HN 0.089 nan 8.230 nan 0.000 0.433 82 V N -0.554 119.294 119.914 -0.110 0.000 2.469 82 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 82 V C 2.473 178.559 176.094 -0.013 0.000 1.064 82 V CA 1.936 64.224 62.300 -0.021 0.000 1.066 82 V CB -0.459 31.386 31.823 0.037 0.000 0.667 82 V HN 0.373 nan 8.190 nan 0.000 0.461 83 S N -0.387 115.279 115.700 -0.056 0.000 2.470 83 S HA 0.168 4.638 4.470 -0.000 0.000 0.225 83 S C 1.854 176.417 174.600 -0.062 0.000 1.006 83 S CA 0.938 59.101 58.200 -0.061 0.000 0.934 83 S CB 0.101 63.249 63.200 -0.087 0.000 0.778 83 S HN 0.656 nan 8.310 nan 0.000 0.517 84 A N 0.278 123.057 122.820 -0.069 0.000 2.324 84 A HA 0.472 4.792 4.320 -0.000 0.000 0.220 84 A C 0.522 178.089 177.584 -0.030 0.000 1.209 84 A CA -0.120 51.885 52.037 -0.054 0.000 0.918 84 A CB 0.228 19.183 19.000 -0.074 0.000 0.959 84 A HN 0.386 nan 8.150 nan 0.000 0.507 85 I N 1.617 122.173 120.570 -0.023 0.000 2.354 85 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 85 I C -0.455 175.685 176.117 0.038 0.000 1.007 85 I CA -0.674 60.627 61.300 0.002 0.000 1.167 85 I CB 1.397 39.392 38.000 -0.009 0.000 1.320 85 I HN 0.100 nan 8.210 nan 0.000 0.458 86 R N 6.655 127.183 120.500 0.046 0.000 2.490 86 R HA 0.370 4.710 4.340 -0.000 0.000 0.278 86 R C -2.500 173.841 176.300 0.069 0.000 1.069 86 R CA -1.533 54.617 56.100 0.084 0.000 1.080 86 R CB -0.039 30.303 30.300 0.070 0.000 1.030 86 R HN 0.250 nan 8.270 nan 0.000 0.491 87 P HA 0.018 nan 4.420 nan 0.000 0.262 87 P C 0.467 177.780 177.300 0.021 0.000 1.199 87 P CA 1.064 64.176 63.100 0.020 0.000 0.763 87 P CB 0.684 32.367 31.700 -0.028 0.000 0.790 88 G N 2.649 111.458 108.800 0.015 0.000 2.307 88 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 88 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 88 G C -0.056 174.863 174.900 0.032 0.000 1.005 88 G CA -0.478 44.635 45.100 0.021 0.000 0.634 88 G HN 0.474 nan 8.290 nan 0.000 0.496 89 D N 1.983 122.402 120.400 0.032 0.000 2.525 89 D HA 0.289 4.929 4.640 -0.000 0.000 0.235 89 D C 0.700 177.030 176.300 0.050 0.000 1.137 89 D CA 0.612 54.633 54.000 0.035 0.000 0.868 89 D CB 0.620 41.437 40.800 0.028 0.000 1.180 89 D HN 0.375 nan 8.370 nan 0.000 0.465 90 K N 1.021 121.453 120.400 0.054 0.000 2.297 90 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 90 K C -0.544 176.097 176.600 0.068 0.000 1.053 90 K CA -0.511 55.828 56.287 0.087 0.000 0.940 90 K CB 1.516 34.036 32.500 0.033 0.000 1.019 90 K HN 0.106 nan 8.250 nan 0.000 0.475 91 V N 4.406 124.386 119.914 0.111 0.000 2.735 91 V HA 0.341 4.461 4.120 -0.000 0.000 0.310 91 V C -1.266 174.885 176.094 0.096 0.000 1.061 91 V CA -1.023 61.322 62.300 0.076 0.000 0.913 91 V CB 2.000 33.855 31.823 0.053 0.000 1.005 91 V HN 0.525 nan 8.190 nan 0.000 0.428 92 L N 6.562 127.817 121.223 0.054 0.000 2.325 92 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 92 L C -0.836 176.048 176.870 0.025 0.000 1.004 92 L CA -0.000 54.861 54.840 0.035 0.000 0.823 92 L CB 1.782 43.828 42.059 -0.022 0.000 1.236 92 L HN 0.407 nan 8.230 nan 0.000 0.415 93 V N 6.736 126.659 119.914 0.015 0.000 2.349 93 V HA 0.437 4.557 4.120 -0.000 0.000 0.284 93 V C -2.282 173.776 176.094 -0.060 0.000 1.014 93 V CA -1.435 60.867 62.300 0.004 0.000 0.826 93 V CB 1.317 33.154 31.823 0.024 0.000 1.009 93 V HN 0.690 nan 8.190 nan 0.000 0.431 94 P HA 0.206 nan 4.420 nan 0.000 0.275 94 P C -0.485 176.825 177.300 0.018 0.000 1.276 94 P CA 0.024 62.870 63.100 -0.423 0.000 0.782 94 P CB 0.808 32.011 31.700 -0.830 0.000 0.851 95 V N 5.786 125.838 119.914 0.230 0.000 2.350 95 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 95 V C 0.658 177.059 176.094 0.512 0.000 1.028 95 V CA -0.107 62.331 62.300 0.230 0.000 0.860 95 V CB 0.061 31.866 31.823 -0.030 0.000 0.990 95 V HN 0.522 nan 8.190 nan 0.000 0.453 96 F N 2.007 122.092 119.950 0.226 0.000 2.729 96 F HA 0.858 5.385 4.527 -0.000 0.000 0.315 96 F C 0.609 176.255 175.800 -0.257 0.000 1.102 96 F CA -0.031 58.008 58.000 0.065 0.000 1.204 96 F CB 0.512 39.550 39.000 0.063 0.000 1.052 96 F HN 0.563 nan 8.300 nan 0.000 0.551 97 G N 0.465 108.847 108.800 -0.697 0.000 2.340 97 G HA2 0.132 4.092 3.960 -0.000 0.000 0.299 97 G HA3 0.132 4.092 3.960 -0.000 0.000 0.299 97 G C -0.179 174.366 174.900 -0.592 0.000 1.291 97 G CA -0.506 43.878 45.100 -1.193 0.000 0.841 97 G HN 0.011 nan 8.290 nan 0.000 0.500 98 R N -0.638 119.472 120.500 -0.649 0.000 2.103 98 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 98 R C 1.947 178.091 176.300 -0.260 0.000 1.142 98 R CA 2.088 58.063 56.100 -0.209 0.000 0.960 98 R CB -0.644 29.421 30.300 -0.392 0.000 0.858 98 R HN 0.448 nan 8.270 nan 0.000 0.439 99 F N -0.165 119.673 119.950 -0.187 0.000 2.661 99 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 99 F C 2.358 178.077 175.800 -0.135 0.000 1.137 99 F CA 0.874 58.794 58.000 -0.134 0.000 1.454 99 F CB -0.429 38.485 39.000 -0.144 0.000 1.103 99 F HN 0.195 nan 8.300 nan 0.000 0.577 100 G N -0.842 107.894 108.800 -0.108 0.000 2.403 100 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 100 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 100 G C 1.543 176.374 174.900 -0.115 0.000 1.154 100 G CA 0.508 45.527 45.100 -0.134 0.000 0.784 100 G HN 0.349 nan 8.290 nan 0.000 0.538 101 H N -0.395 118.680 119.070 0.008 0.000 2.428 101 H HA 0.017 4.573 4.556 -0.000 0.000 0.296 101 H C 2.486 177.812 175.328 -0.003 0.000 1.062 101 H CA 1.083 57.140 56.048 0.015 0.000 1.350 101 H CB -0.128 29.645 29.762 0.018 0.000 1.403 101 H HN 0.309 nan 8.280 nan 0.000 0.533 102 L N 1.116 122.397 121.223 0.097 0.000 2.046 102 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 102 L C 2.242 179.155 176.870 0.070 0.000 1.077 102 L CA 1.257 56.139 54.840 0.071 0.000 0.747 102 L CB -0.759 41.367 42.059 0.111 0.000 0.896 102 L HN 0.109 nan 8.230 nan 0.000 0.432 103 L N -1.626 119.644 121.223 0.079 0.000 2.083 103 L HA -0.274 4.066 4.340 -0.000 0.000 0.209 103 L C 2.629 179.520 176.870 0.035 0.000 1.083 103 L CA 1.330 56.207 54.840 0.061 0.000 0.752 103 L CB -0.964 41.148 42.059 0.089 0.000 0.899 103 L HN 0.393 nan 8.230 nan 0.000 0.433 104 C N -0.266 119.058 119.300 0.041 0.000 2.413 104 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 104 C C 2.794 177.802 174.990 0.029 0.000 1.236 104 C CA 0.573 59.614 59.018 0.037 0.000 1.735 104 C CB -0.677 27.101 27.740 0.062 0.000 2.031 104 C HN 0.493 nan 8.230 nan 0.000 0.474 105 E N 0.571 120.793 120.200 0.036 0.000 2.051 105 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 105 E C 2.024 178.627 176.600 0.004 0.000 0.991 105 E CA 1.185 57.596 56.400 0.019 0.000 0.799 105 E CB -0.361 29.350 29.700 0.018 0.000 0.748 105 E HN 0.657 nan 8.360 nan 0.000 0.449 106 I N 1.173 121.743 120.570 0.000 0.000 2.127 106 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 106 I C 2.588 178.688 176.117 -0.027 0.000 1.075 106 I CA 1.237 62.524 61.300 -0.021 0.000 1.334 106 I CB -0.423 37.551 38.000 -0.043 0.000 1.040 106 I HN 0.013 nan 8.210 nan 0.000 0.405 107 A N 0.550 123.356 122.820 -0.024 0.000 1.948 107 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 107 A C 2.434 180.010 177.584 -0.014 0.000 1.177 107 A CA 2.013 54.036 52.037 -0.022 0.000 0.636 107 A CB -0.705 18.289 19.000 -0.010 0.000 0.815 107 A HN 0.382 nan 8.150 nan 0.000 0.449 108 R N -0.990 119.504 120.500 -0.010 0.000 2.090 108 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 108 R C 2.086 178.376 176.300 -0.017 0.000 1.110 108 R CA 0.857 56.949 56.100 -0.013 0.000 0.973 108 R CB -0.103 30.191 30.300 -0.010 0.000 0.869 108 R HN 0.322 nan 8.270 nan 0.000 0.440 109 R N -0.231 120.261 120.500 -0.013 0.000 2.189 109 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 109 R C 1.911 178.204 176.300 -0.011 0.000 1.092 109 R CA 0.842 56.936 56.100 -0.010 0.000 0.989 109 R CB -0.659 29.642 30.300 0.001 0.000 0.876 109 R HN 0.335 nan 8.270 nan 0.000 0.457 110 C N 0.011 119.305 119.300 -0.011 0.000 2.562 110 C HA 0.223 4.683 4.460 -0.000 0.000 0.266 110 C C 0.826 175.806 174.990 -0.017 0.000 1.382 110 C CA -0.398 58.620 59.018 -0.001 0.000 1.742 110 C CB -0.908 26.830 27.740 -0.003 0.000 1.812 110 C HN 0.538 nan 8.230 nan 0.000 0.559 111 R N -0.809 119.673 120.500 -0.030 0.000 3.654 111 R HA -0.161 4.179 4.340 -0.000 0.000 0.302 111 R C 0.236 176.525 176.300 -0.018 0.000 1.166 111 R CA 0.339 56.416 56.100 -0.038 0.000 0.810 111 R CB -1.979 28.277 30.300 -0.072 0.000 1.323 111 R HN 0.603 nan 8.270 nan 0.000 0.478 112 A N 1.072 123.887 122.820 -0.008 0.000 2.272 112 A HA 0.296 4.616 4.320 -0.000 0.000 0.275 112 A C 0.279 177.866 177.584 0.005 0.000 1.096 112 A CA -0.300 51.741 52.037 0.006 0.000 0.822 112 A CB 0.455 19.461 19.000 0.010 0.000 1.088 112 A HN 0.320 nan 8.150 nan 0.000 0.495 113 E N 0.920 121.138 120.200 0.029 0.000 2.001 113 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 113 E C -1.226 175.392 176.600 0.030 0.000 1.045 113 E CA -0.364 56.049 56.400 0.021 0.000 0.833 113 E CB 0.386 30.137 29.700 0.085 0.000 1.077 113 E HN 0.361 nan 8.360 nan 0.000 0.397 114 V N 6.324 126.200 119.914 -0.063 0.000 2.389 114 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 114 V C 0.091 176.088 176.094 -0.162 0.000 1.049 114 V CA -0.271 62.002 62.300 -0.044 0.000 0.932 114 V CB 0.351 32.156 31.823 -0.030 0.000 1.011 114 V HN 0.626 nan 8.190 nan 0.000 0.475 115 H N 3.205 122.275 119.070 -0.000 0.000 2.459 115 H HA 0.557 5.113 4.556 -0.000 0.000 0.332 115 H C 0.170 175.494 175.328 -0.005 0.000 1.094 115 H CA -0.324 55.722 56.048 -0.003 0.000 1.224 115 H CB 2.269 32.024 29.762 -0.012 0.000 1.449 115 H HN 0.713 nan 8.280 nan 0.000 0.484 116 T N 1.029 115.639 114.554 0.094 0.000 2.887 116 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 116 T C 0.063 174.805 174.700 0.071 0.000 1.021 116 T CA -0.949 61.187 62.100 0.061 0.000 1.000 116 T CB 1.374 70.273 68.868 0.052 0.000 1.034 116 T HN 0.546 nan 8.240 nan 0.000 0.467 117 I N -1.068 119.536 120.570 0.056 0.000 2.646 117 I HA 0.797 4.967 4.170 -0.000 0.000 0.299 117 I C -0.704 175.616 176.117 0.338 0.000 1.036 117 I CA -1.082 60.302 61.300 0.140 0.000 1.074 117 I CB 2.322 40.372 38.000 0.084 0.000 1.258 117 I HN 0.635 nan 8.210 nan 0.000 0.430 118 E N 3.724 124.163 120.200 0.399 0.000 2.266 118 E HA 0.660 5.010 4.350 -0.000 0.000 0.268 118 E C -1.275 175.445 176.600 0.200 0.000 0.879 118 E CA -0.944 55.691 56.400 0.392 0.000 0.762 118 E CB 3.278 33.120 29.700 0.236 0.000 1.199 118 E HN 0.632 nan 8.360 nan 0.000 0.422 119 V N -0.509 119.397 119.914 -0.013 0.000 3.001 119 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 119 V C -2.601 173.532 176.094 0.065 0.000 1.099 119 V CA -2.428 59.768 62.300 -0.174 0.000 0.989 119 V CB 1.471 32.930 31.823 -0.607 0.000 1.040 119 V HN 0.531 nan 8.190 nan 0.000 0.434 120 P HA 0.215 nan 4.420 nan 0.000 0.274 120 P C -1.189 176.329 177.300 0.364 0.000 1.231 120 P CA -0.095 63.134 63.100 0.215 0.000 0.790 120 P CB 0.381 32.145 31.700 0.106 0.000 0.951 121 W N 1.112 122.497 121.300 0.142 0.000 2.308 121 W HA 0.409 5.069 4.660 -0.000 0.000 0.324 121 W C 1.058 177.721 176.519 0.239 0.000 1.387 121 W CA 0.019 57.522 57.345 0.263 0.000 1.250 121 W CB -0.312 29.349 29.460 0.336 0.000 1.257 121 W HN 0.414 nan 8.180 nan 0.000 0.554 122 G N 3.046 111.931 108.800 0.142 0.000 3.205 122 G HA2 0.496 4.456 3.960 -0.000 0.000 0.343 122 G HA3 0.496 4.456 3.960 -0.000 0.000 0.343 122 G C -0.468 174.426 174.900 -0.010 0.000 1.305 122 G CA -0.489 44.718 45.100 0.179 0.000 1.120 122 G HN 0.429 nan 8.290 nan 0.000 0.472 123 E N 0.350 120.561 120.200 0.019 0.000 2.396 123 E HA 0.710 5.060 4.350 -0.000 0.000 0.251 123 E C -0.878 175.611 176.600 -0.185 0.000 0.949 123 E CA -0.870 55.471 56.400 -0.098 0.000 0.834 123 E CB 2.810 32.433 29.700 -0.128 0.000 1.309 123 E HN 0.209 nan 8.360 nan 0.000 0.405 124 V N 0.474 120.179 119.914 -0.349 0.000 3.141 124 V HA 0.453 4.573 4.120 -0.000 0.000 0.312 124 V C -1.534 174.246 176.094 -0.523 0.000 1.157 124 V CA -0.648 61.348 62.300 -0.507 0.000 1.041 124 V CB 1.561 33.020 31.823 -0.607 0.000 1.071 124 V HN 0.450 nan 8.190 nan 0.000 0.441 125 F N 1.018 120.773 119.950 -0.324 0.000 2.399 125 F HA 0.509 5.036 4.527 -0.000 0.000 0.334 125 F C 0.817 176.494 175.800 -0.205 0.000 1.097 125 F CA -0.162 57.717 58.000 -0.203 0.000 1.076 125 F CB 1.651 40.561 39.000 -0.151 0.000 1.162 125 F HN 0.336 nan 8.300 nan 0.000 0.495 126 T N 4.542 119.127 114.554 0.051 0.000 2.889 126 T HA 0.147 4.497 4.350 -0.000 0.000 0.291 126 T C -1.713 172.989 174.700 0.003 0.000 0.995 126 T CA -1.093 61.003 62.100 -0.007 0.000 1.092 126 T CB 1.430 70.290 68.868 -0.012 0.000 0.954 126 T HN 0.322 nan 8.240 nan 0.000 0.506 127 P HA -0.103 nan 4.420 nan 0.000 0.217 127 P C 0.903 178.174 177.300 -0.048 0.000 1.148 127 P CA 0.964 64.026 63.100 -0.063 0.000 0.828 127 P CB 0.190 31.846 31.700 -0.074 0.000 0.783 128 D N -1.046 119.338 120.400 -0.028 0.000 2.144 128 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 128 D C 2.081 178.370 176.300 -0.018 0.000 0.978 128 D CA 1.030 55.017 54.000 -0.022 0.000 0.833 128 D CB -0.531 40.261 40.800 -0.013 0.000 0.961 128 D HN 0.293 nan 8.370 nan 0.000 0.470 129 Q N 0.100 119.908 119.800 0.013 0.000 2.084 129 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 129 Q C 2.363 178.361 176.000 -0.004 0.000 0.978 129 Q CA 1.425 57.258 55.803 0.049 0.000 0.844 129 Q CB -0.013 28.828 28.738 0.171 0.000 0.898 129 Q HN 0.357 nan 8.270 nan 0.000 0.426 130 V N -1.848 118.034 119.914 -0.054 0.000 2.871 130 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 130 V C 1.783 177.792 176.094 -0.140 0.000 1.082 130 V CA 1.820 64.037 62.300 -0.139 0.000 1.105 130 V CB -0.231 31.475 31.823 -0.196 0.000 0.713 130 V HN 0.256 nan 8.190 nan 0.000 0.473 131 E N 0.382 120.514 120.200 -0.113 0.000 2.076 131 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 131 E C 1.890 178.383 176.600 -0.179 0.000 0.979 131 E CA 1.200 57.517 56.400 -0.137 0.000 0.807 131 E CB -0.106 29.554 29.700 -0.066 0.000 0.761 131 E HN 0.575 nan 8.360 nan 0.000 0.454 132 D N 0.102 120.432 120.400 -0.115 0.000 2.149 132 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 132 D C 1.735 177.961 176.300 -0.123 0.000 0.990 132 D CA 1.353 55.290 54.000 -0.105 0.000 0.839 132 D CB -0.176 40.593 40.800 -0.053 0.000 0.948 132 D HN 0.305 nan 8.370 nan 0.000 0.460 133 A N 0.055 122.806 122.820 -0.115 0.000 1.897 133 A HA -0.088 4.231 4.320 -0.000 0.000 0.215 133 A C 2.481 179.966 177.584 -0.165 0.000 1.181 133 A CA 0.912 52.880 52.037 -0.114 0.000 0.620 133 A CB -0.588 18.354 19.000 -0.097 0.000 0.821 133 A HN 0.156 nan 8.150 nan 0.000 0.443 134 V N 0.005 119.792 119.914 -0.212 0.000 2.626 134 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 134 V C 2.396 178.275 176.094 -0.357 0.000 1.067 134 V CA 2.242 64.384 62.300 -0.263 0.000 1.081 134 V CB -0.537 31.122 31.823 -0.272 0.000 0.686 134 V HN 0.545 nan 8.190 nan 0.000 0.468 135 K N -0.613 119.547 120.400 -0.400 0.000 2.103 135 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 135 K C 2.337 178.814 176.600 -0.206 0.000 1.052 135 K CA 0.964 57.029 56.287 -0.369 0.000 0.945 135 K CB -0.109 32.200 32.500 -0.319 0.000 0.722 135 K HN 0.384 nan 8.250 nan 0.000 0.443 136 R N 0.836 121.235 120.500 -0.168 0.000 2.089 136 R HA 0.012 4.352 4.340 -0.000 0.000 0.222 136 R C 1.406 177.621 176.300 -0.141 0.000 1.151 136 R CA 0.848 56.875 56.100 -0.121 0.000 0.908 136 R CB -0.456 29.788 30.300 -0.092 0.000 0.813 136 R HN 0.188 nan 8.270 nan 0.000 0.440 137 I N 0.973 121.428 120.570 -0.192 0.000 2.638 137 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 137 I C -0.675 175.309 176.117 -0.222 0.000 1.088 137 I CA -0.142 60.983 61.300 -0.292 0.000 1.397 137 I CB 1.189 38.836 38.000 -0.588 0.000 1.414 137 I HN 0.107 nan 8.210 nan 0.000 0.566 138 R N 7.545 127.936 120.500 -0.181 0.000 2.423 138 R HA 0.515 4.855 4.340 -0.000 0.000 0.293 138 R C -2.438 173.809 176.300 -0.087 0.000 1.196 138 R CA -1.713 54.319 56.100 -0.114 0.000 1.262 138 R CB 0.448 30.709 30.300 -0.066 0.000 1.116 138 R HN 0.567 nan 8.270 nan 0.000 0.566 139 P HA 0.156 nan 4.420 nan 0.000 0.276 139 P C -0.170 177.127 177.300 -0.004 0.000 1.244 139 P CA -0.468 62.605 63.100 -0.047 0.000 0.801 139 P CB 1.450 33.125 31.700 -0.042 0.000 1.006 140 R N 0.720 121.227 120.500 0.012 0.000 2.057 140 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 140 R C 0.374 176.698 176.300 0.041 0.000 1.136 140 R CA 0.989 57.104 56.100 0.025 0.000 0.952 140 R CB -0.044 30.270 30.300 0.023 0.000 0.848 140 R HN 0.385 nan 8.270 nan 0.000 0.430 141 L N 1.565 122.815 121.223 0.044 0.000 2.346 141 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 141 L C -0.852 176.070 176.870 0.086 0.000 1.007 141 L CA -0.922 53.962 54.840 0.075 0.000 0.818 141 L CB 1.571 43.665 42.059 0.058 0.000 1.284 141 L HN 0.129 nan 8.230 nan 0.000 0.424 142 L N 4.261 125.569 121.223 0.143 0.000 2.262 142 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 142 L C -0.739 176.285 176.870 0.258 0.000 1.035 142 L CA 0.034 54.963 54.840 0.148 0.000 0.820 142 L CB 0.609 42.726 42.059 0.096 0.000 1.204 142 L HN 0.410 nan 8.230 nan 0.000 0.424 143 L N 5.767 127.108 121.223 0.197 0.000 2.287 143 L HA 0.436 4.776 4.340 -0.000 0.000 0.280 143 L C 0.143 177.147 176.870 0.224 0.000 1.055 143 L CA -0.445 54.560 54.840 0.275 0.000 0.863 143 L CB 0.690 42.861 42.059 0.187 0.000 1.245 143 L HN 0.662 nan 8.230 nan 0.000 0.432 144 T N -0.438 114.251 114.554 0.226 0.000 2.925 144 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 144 T C -0.148 174.620 174.700 0.114 0.000 1.021 144 T CA -0.764 61.444 62.100 0.181 0.000 1.042 144 T CB 2.458 71.471 68.868 0.242 0.000 1.037 144 T HN 0.069 nan 8.240 nan 0.000 0.481 145 V N 2.876 122.919 119.914 0.215 0.000 2.427 145 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 145 V C 1.411 177.687 176.094 0.304 0.000 1.034 145 V CA -0.543 61.859 62.300 0.171 0.000 0.893 145 V CB 1.202 33.075 31.823 0.082 0.000 0.982 145 V HN 1.089 nan 8.190 nan 0.000 0.452 146 Q N 3.933 123.822 119.800 0.148 0.000 1.946 146 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 146 Q C 1.032 177.175 176.000 0.238 0.000 0.979 146 Q CA 1.307 57.206 55.803 0.159 0.000 0.834 146 Q CB -0.014 28.777 28.738 0.089 0.000 0.899 146 Q HN 0.867 nan 8.270 nan 0.000 0.431 147 G N 1.086 109.983 108.800 0.162 0.000 2.370 147 G HA2 0.214 4.174 3.960 -0.000 0.000 0.317 147 G HA3 0.214 4.174 3.960 -0.000 0.000 0.317 147 G C -1.623 173.345 174.900 0.114 0.000 1.162 147 G CA -0.446 44.755 45.100 0.167 0.000 0.922 147 G HN 0.241 nan 8.290 nan 0.000 0.454 148 D N 2.565 123.080 120.400 0.191 0.000 2.443 148 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 148 D C 1.835 178.201 176.300 0.109 0.000 1.097 148 D CA -0.362 53.667 54.000 0.049 0.000 0.865 148 D CB 1.183 41.830 40.800 -0.255 0.000 1.034 148 D HN 0.352 nan 8.370 nan 0.000 0.511 149 T N -0.056 114.567 114.554 0.114 0.000 2.869 149 T HA -0.225 4.125 4.350 -0.000 0.000 0.270 149 T C 1.826 176.641 174.700 0.191 0.000 1.082 149 T CA 1.490 63.686 62.100 0.159 0.000 1.123 149 T CB -0.147 68.814 68.868 0.156 0.000 0.856 149 T HN 0.324 nan 8.240 nan 0.000 0.499 150 S N 1.747 117.557 115.700 0.184 0.000 2.461 150 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 150 S C 1.984 176.589 174.600 0.008 0.000 1.005 150 S CA 0.977 59.219 58.200 0.070 0.000 0.942 150 S CB -0.776 62.369 63.200 -0.092 0.000 0.776 150 S HN 0.776 nan 8.310 nan 0.000 0.514 151 T N -2.501 112.065 114.554 0.019 0.000 3.040 151 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 151 T C 1.077 175.963 174.700 0.309 0.000 1.005 151 T CA 0.901 63.116 62.100 0.191 0.000 0.906 151 T CB -0.269 68.661 68.868 0.103 0.000 1.082 151 T HN 1.011 nan 8.240 nan 0.000 0.531 152 T N 0.437 115.122 114.554 0.219 0.000 7.366 152 T HA -0.208 4.142 4.350 -0.000 0.000 0.298 152 T C 0.179 175.003 174.700 0.207 0.000 2.046 152 T CA 0.929 63.154 62.100 0.208 0.000 3.126 152 T CB -2.395 66.606 68.868 0.221 0.000 2.130 152 T HN 0.432 nan 8.240 nan 0.000 1.215 153 M N 1.069 120.820 119.600 0.253 0.000 2.277 153 M HA 0.573 5.053 4.480 -0.000 0.000 0.350 153 M C 0.314 176.768 176.300 0.256 0.000 1.180 153 M CA -1.365 54.082 55.300 0.245 0.000 1.103 153 M CB 1.292 34.057 32.600 0.276 0.000 1.577 153 M HN 0.342 nan 8.290 nan 0.000 0.459 154 L N 3.927 125.228 121.223 0.130 0.000 2.318 154 L HA 0.318 4.658 4.340 -0.000 0.000 0.277 154 L C -0.536 176.308 176.870 -0.044 0.000 1.008 154 L CA -0.527 54.368 54.840 0.093 0.000 0.846 154 L CB 1.244 43.368 42.059 0.108 0.000 1.220 154 L HN 0.772 nan 8.230 nan 0.000 0.423 155 Q N 7.133 126.821 119.800 -0.187 0.000 2.255 155 Q HA 0.237 4.577 4.340 -0.000 0.000 0.280 155 Q C -2.299 173.629 176.000 -0.120 0.000 1.068 155 Q CA -0.799 54.814 55.803 -0.317 0.000 0.911 155 Q CB 0.769 29.260 28.738 -0.411 0.000 1.157 155 Q HN 0.358 nan 8.270 nan 0.000 0.380 156 P HA -0.035 nan 4.420 nan 0.000 0.267 156 P C -0.604 176.590 177.300 -0.176 0.000 1.209 156 P CA 0.077 63.098 63.100 -0.131 0.000 0.763 156 P CB 0.650 32.289 31.700 -0.102 0.000 0.816 157 L N 3.049 124.093 121.223 -0.298 0.000 2.701 157 L HA 0.249 4.589 4.340 -0.000 0.000 0.238 157 L C 2.051 178.631 176.870 -0.484 0.000 1.106 157 L CA 0.689 55.415 54.840 -0.191 0.000 0.898 157 L CB -1.089 41.022 42.059 0.086 0.000 1.188 157 L HN 0.306 nan 8.230 nan 0.000 0.508 158 A N -0.227 121.998 122.820 -0.992 0.000 1.883 158 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 158 A C 2.071 179.376 177.584 -0.464 0.000 1.186 158 A CA 1.838 53.170 52.037 -1.174 0.000 0.624 158 A CB -0.292 18.145 19.000 -0.939 0.000 0.822 158 A HN 0.465 nan 8.150 nan 0.000 0.444 159 E N -0.919 119.097 120.200 -0.308 0.000 2.481 159 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 159 E C 1.359 177.853 176.600 -0.177 0.000 1.047 159 E CA -0.000 56.291 56.400 -0.182 0.000 0.867 159 E CB 0.005 29.621 29.700 -0.140 0.000 0.858 159 E HN 0.438 nan 8.360 nan 0.000 0.513 160 L N -0.162 120.916 121.223 -0.241 0.000 2.179 160 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 160 L C 2.343 178.912 176.870 -0.501 0.000 1.096 160 L CA 1.342 55.943 54.840 -0.398 0.000 0.779 160 L CB -0.638 41.087 42.059 -0.558 0.000 0.922 160 L HN 0.132 nan 8.230 nan 0.000 0.443 161 G N -1.284 107.351 108.800 -0.274 0.000 2.408 161 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 161 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 161 G C 1.571 176.454 174.900 -0.029 0.000 1.150 161 G CA 0.263 45.337 45.100 -0.045 0.000 0.776 161 G HN 0.268 nan 8.290 nan 0.000 0.542 162 E N 0.430 120.609 120.200 -0.036 0.000 2.077 162 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 162 E C 2.634 179.205 176.600 -0.049 0.000 0.989 162 E CA 0.653 57.035 56.400 -0.030 0.000 0.800 162 E CB -0.184 29.498 29.700 -0.029 0.000 0.746 162 E HN 0.530 nan 8.360 nan 0.000 0.452 163 I N 0.187 120.719 120.570 -0.064 0.000 2.226 163 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 163 I C 2.599 178.747 176.117 0.051 0.000 1.100 163 I CA 0.745 62.049 61.300 0.007 0.000 1.374 163 I CB -0.306 37.673 38.000 -0.036 0.000 1.057 163 I HN 0.132 nan 8.210 nan 0.000 0.413 164 C N 0.161 119.425 119.300 -0.060 0.000 2.432 164 C HA -0.087 4.373 4.460 -0.000 0.000 0.280 164 C C 2.907 177.911 174.990 0.023 0.000 1.353 164 C CA 0.548 59.555 59.018 -0.019 0.000 1.766 164 C CB -1.152 26.537 27.740 -0.085 0.000 1.924 164 C HN 0.423 nan 8.230 nan 0.000 0.509 165 R N 0.660 121.157 120.500 -0.005 0.000 2.119 165 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 165 R C 2.359 178.610 176.300 -0.082 0.000 1.088 165 R CA 0.778 56.868 56.100 -0.016 0.000 0.984 165 R CB -0.157 30.139 30.300 -0.008 0.000 0.884 165 R HN 0.547 nan 8.270 nan 0.000 0.447 166 R N -0.765 119.634 120.500 -0.169 0.000 2.092 166 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 166 R C 0.773 176.746 176.300 -0.545 0.000 1.119 166 R CA 1.278 57.128 56.100 -0.417 0.000 0.970 166 R CB -0.004 29.908 30.300 -0.647 0.000 0.864 166 R HN 0.299 nan 8.270 nan 0.000 0.440 167 Y N -0.175 120.106 120.300 -0.032 0.000 2.681 167 Y HA 0.168 4.718 4.550 -0.000 0.000 0.267 167 Y C -0.296 175.590 175.900 -0.023 0.000 1.166 167 Y CA -0.841 57.240 58.100 -0.031 0.000 1.209 167 Y CB 0.121 38.555 38.460 -0.043 0.000 1.161 167 Y HN 0.020 nan 8.280 nan 0.000 0.534 168 D N 0.837 121.271 120.400 0.057 0.000 2.689 168 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 168 D C -0.074 176.263 176.300 0.061 0.000 1.148 168 D CA 0.735 54.762 54.000 0.045 0.000 0.656 168 D CB -0.635 40.184 40.800 0.031 0.000 1.050 168 D HN 0.420 nan 8.370 nan 0.000 0.426 169 A N 0.339 123.202 122.820 0.072 0.000 2.312 169 A HA 0.718 5.038 4.320 -0.000 0.000 0.328 169 A C 0.039 177.678 177.584 0.092 0.000 1.158 169 A CA -0.622 51.457 52.037 0.069 0.000 0.821 169 A CB 0.936 19.969 19.000 0.055 0.000 1.170 169 A HN 0.273 nan 8.150 nan 0.000 0.490 170 L N 1.823 123.109 121.223 0.104 0.000 2.305 170 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 170 L C -0.664 176.351 176.870 0.241 0.000 1.085 170 L CA -0.201 54.724 54.840 0.142 0.000 0.813 170 L CB 0.796 42.913 42.059 0.097 0.000 1.157 170 L HN 0.691 nan 8.230 nan 0.000 0.436 171 F N 5.064 125.052 119.950 0.065 0.000 2.308 171 F HA 0.310 4.837 4.527 -0.000 0.000 0.370 171 F C -0.644 175.216 175.800 0.100 0.000 1.100 171 F CA -1.195 56.848 58.000 0.071 0.000 1.108 171 F CB 0.317 39.348 39.000 0.051 0.000 1.293 171 F HN 0.262 nan 8.300 nan 0.000 0.478 172 Y N 4.620 124.930 120.300 0.017 0.000 2.387 172 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 172 Y C -0.632 175.135 175.900 -0.222 0.000 1.067 172 Y CA -0.359 57.643 58.100 -0.163 0.000 1.114 172 Y CB 1.579 40.001 38.460 -0.063 0.000 1.208 172 Y HN 0.556 nan 8.280 nan 0.000 0.458 173 T N 4.299 118.112 114.554 -1.235 0.000 2.906 173 T HA 0.218 4.568 4.350 -0.000 0.000 0.295 173 T C -1.871 172.133 174.700 -1.161 0.000 1.061 173 T CA -0.735 60.780 62.100 -0.976 0.000 1.000 173 T CB 0.972 69.523 68.868 -0.527 0.000 1.103 173 T HN 0.719 nan 8.240 nan 0.000 0.486 174 D N 2.553 122.616 120.400 -0.562 0.000 2.396 174 D HA 0.540 5.180 4.640 -0.000 0.000 0.225 174 D C 0.151 176.362 176.300 -0.149 0.000 1.121 174 D CA -0.537 53.309 54.000 -0.256 0.000 0.853 174 D CB 0.960 41.730 40.800 -0.051 0.000 1.043 174 D HN 0.571 nan 8.370 nan 0.000 0.500 175 A N 3.060 125.816 122.820 -0.107 0.000 2.574 175 A HA 0.110 4.430 4.320 -0.000 0.000 0.283 175 A C 1.751 179.323 177.584 -0.019 0.000 1.270 175 A CA 0.302 52.319 52.037 -0.034 0.000 0.945 175 A CB -0.368 18.646 19.000 0.023 0.000 1.127 175 A HN 0.578 nan 8.150 nan 0.000 0.522 176 T N -2.264 112.257 114.554 -0.056 0.000 2.788 176 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 176 T C 1.799 176.456 174.700 -0.072 0.000 1.044 176 T CA 1.953 64.018 62.100 -0.058 0.000 1.139 176 T CB -0.338 68.476 68.868 -0.089 0.000 0.867 176 T HN 0.556 nan 8.240 nan 0.000 0.454 177 A N 1.167 123.922 122.820 -0.108 0.000 2.016 177 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 177 A C 2.609 180.169 177.584 -0.041 0.000 1.162 177 A CA 1.565 53.554 52.037 -0.081 0.000 0.662 177 A CB -0.483 18.450 19.000 -0.112 0.000 0.812 177 A HN 0.769 nan 8.150 nan 0.000 0.450 178 S N -1.361 114.319 115.700 -0.033 0.000 2.527 178 S HA 0.253 4.723 4.470 -0.000 0.000 0.227 178 S C 0.493 175.061 174.600 -0.053 0.000 1.059 178 S CA -0.231 57.955 58.200 -0.023 0.000 0.919 178 S CB -0.664 62.550 63.200 0.023 0.000 0.805 178 S HN 0.304 nan 8.310 nan 0.000 0.500 179 L N 3.277 124.475 121.223 -0.041 0.000 2.559 179 L HA 0.454 4.794 4.340 -0.000 0.000 0.282 179 L C 1.353 178.155 176.870 -0.114 0.000 1.232 179 L CA 1.822 56.624 54.840 -0.064 0.000 0.885 179 L CB -0.157 41.867 42.059 -0.058 0.000 1.131 179 L HN 0.614 nan 8.230 nan 0.000 0.498 180 G N 2.777 111.499 108.800 -0.130 0.000 2.284 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.247 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.247 180 G C 0.797 175.537 174.900 -0.267 0.000 1.012 180 G CA 0.359 45.376 45.100 -0.139 0.000 0.618 180 G HN 1.353 nan 8.290 nan 0.000 0.521 181 G N -0.520 108.027 108.800 -0.421 0.000 3.079 181 G HA2 0.455 4.415 3.960 -0.000 0.000 0.233 181 G HA3 0.455 4.415 3.960 -0.000 0.000 0.233 181 G C 0.203 174.961 174.900 -0.237 0.000 1.062 181 G CA 0.614 45.258 45.100 -0.760 0.000 0.809 181 G HN 0.529 nan 8.290 nan 0.000 0.535 182 N N 0.128 118.759 118.700 -0.115 0.000 2.396 182 N HA 0.309 5.049 4.740 -0.000 0.000 0.275 182 N C -3.345 172.174 175.510 0.015 0.000 1.218 182 N CA -1.040 52.005 53.050 -0.008 0.000 0.812 182 N CB 2.585 41.088 38.487 0.026 0.000 1.592 182 N HN -0.242 nan 8.380 nan 0.000 0.480 183 P HA 0.176 nan 4.420 nan 0.000 0.267 183 P C -0.784 176.540 177.300 0.040 0.000 1.209 183 P CA -0.087 63.047 63.100 0.057 0.000 0.763 183 P CB 0.476 32.279 31.700 0.173 0.000 0.816 184 L N 3.375 124.482 121.223 -0.193 0.000 2.518 184 L HA 0.313 4.653 4.340 -0.000 0.000 0.262 184 L C -0.747 175.764 176.870 -0.598 0.000 0.982 184 L CA -0.155 54.471 54.840 -0.357 0.000 0.873 184 L CB 1.242 43.260 42.059 -0.069 0.000 1.198 184 L HN 0.139 nan 8.230 nan 0.000 0.427 185 E N 3.515 122.937 120.200 -1.297 0.000 2.028 185 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 185 E C 0.679 176.880 176.600 -0.665 0.000 0.962 185 E CA -0.189 55.629 56.400 -0.970 0.000 0.784 185 E CB 1.274 30.263 29.700 -1.186 0.000 1.114 185 E HN 0.642 nan 8.360 nan 0.000 0.414 186 T N 1.895 116.266 114.554 -0.304 0.000 2.652 186 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 186 T C 0.971 175.617 174.700 -0.090 0.000 1.039 186 T CA 1.453 63.456 62.100 -0.160 0.000 1.153 186 T CB 0.088 68.881 68.868 -0.125 0.000 0.863 186 T HN 0.285 nan 8.240 nan 0.000 0.428 187 D N 0.810 121.155 120.400 -0.091 0.000 2.120 187 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 187 D C 2.429 178.738 176.300 0.015 0.000 0.972 187 D CA 1.110 55.093 54.000 -0.028 0.000 0.837 187 D CB -0.776 40.005 40.800 -0.032 0.000 0.989 187 D HN 0.368 nan 8.370 nan 0.000 0.469 188 V N 0.195 120.088 119.914 -0.035 0.000 2.490 188 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 188 V C 1.664 177.935 176.094 0.295 0.000 1.061 188 V CA 1.496 63.834 62.300 0.063 0.000 1.064 188 V CB -0.650 31.168 31.823 -0.009 0.000 0.670 188 V HN 0.145 nan 8.190 nan 0.000 0.461 189 W N 0.085 121.421 121.300 0.059 0.000 3.278 189 W HA 0.506 5.166 4.660 -0.000 0.000 0.308 189 W C 1.489 178.109 176.519 0.168 0.000 1.253 189 W CA -0.204 57.206 57.345 0.108 0.000 1.759 189 W CB -0.784 28.751 29.460 0.125 0.000 1.093 189 W HN 0.611 nan 8.180 nan 0.000 0.648 190 G N 1.388 110.370 108.800 0.304 0.000 2.221 190 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 190 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 190 G C -0.029 175.045 174.900 0.290 0.000 1.041 190 G CA -0.285 44.962 45.100 0.245 0.000 0.807 190 G HN 0.177 nan 8.290 nan 0.000 0.502 191 L N 0.009 121.332 121.223 0.167 0.000 2.380 191 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 191 L C 1.157 178.011 176.870 -0.026 0.000 1.138 191 L CA -0.400 54.414 54.840 -0.042 0.000 0.832 191 L CB 0.674 42.594 42.059 -0.231 0.000 1.124 191 L HN 0.114 nan 8.230 nan 0.000 0.454 192 D N 1.932 122.322 120.400 -0.016 0.000 2.324 192 D HA 0.182 4.822 4.640 -0.000 0.000 0.212 192 D C 0.196 176.479 176.300 -0.028 0.000 0.984 192 D CA 0.552 54.560 54.000 0.013 0.000 0.885 192 D CB 0.799 41.644 40.800 0.074 0.000 0.996 192 D HN 0.513 nan 8.370 nan 0.000 0.505 193 A N 0.787 123.579 122.820 -0.046 0.000 2.459 193 A HA 0.557 4.877 4.320 -0.000 0.000 0.296 193 A C -1.043 176.475 177.584 -0.110 0.000 1.039 193 A CA -0.515 51.513 52.037 -0.016 0.000 0.698 193 A CB 1.788 20.871 19.000 0.138 0.000 1.261 193 A HN -0.101 nan 8.150 nan 0.000 0.405 194 V N 1.922 121.680 119.914 -0.260 0.000 2.656 194 V HA 0.781 4.901 4.120 -0.000 0.000 0.307 194 V C 0.187 176.145 176.094 -0.226 0.000 1.051 194 V CA -0.344 61.728 62.300 -0.379 0.000 0.893 194 V CB 1.881 33.363 31.823 -0.568 0.000 0.999 194 V HN 1.189 nan 8.190 nan 0.000 0.426 195 S N 2.902 118.568 115.700 -0.057 0.000 2.513 195 S HA 0.978 5.448 4.470 -0.000 0.000 0.299 195 S C -0.397 174.260 174.600 0.094 0.000 1.087 195 S CA -0.076 58.167 58.200 0.073 0.000 1.012 195 S CB 2.240 65.546 63.200 0.176 0.000 1.044 195 S HN 1.433 nan 8.310 nan 0.000 0.485 196 A N 1.905 124.814 122.820 0.148 0.000 2.486 196 A HA 1.059 5.379 4.320 -0.000 0.000 0.277 196 A C 0.155 177.768 177.584 0.049 0.000 1.282 196 A CA -0.568 51.534 52.037 0.109 0.000 0.784 196 A CB 0.986 20.083 19.000 0.163 0.000 1.350 196 A HN 1.616 nan 8.150 nan 0.000 0.454 197 G N -2.262 106.553 108.800 0.025 0.000 2.866 197 G HA2 0.508 4.468 3.960 -0.000 0.000 0.289 197 G HA3 0.508 4.468 3.960 -0.000 0.000 0.289 197 G C -0.070 174.847 174.900 0.028 0.000 1.396 197 G CA -0.300 44.812 45.100 0.020 0.000 0.848 197 G HN 0.367 nan 8.290 nan 0.000 0.515 198 M N -0.316 119.306 119.600 0.038 0.000 2.653 198 M HA 0.158 4.638 4.480 -0.000 0.000 0.259 198 M C 1.316 177.647 176.300 0.052 0.000 1.244 198 M CA 0.367 55.698 55.300 0.052 0.000 1.163 198 M CB -0.553 32.083 32.600 0.059 0.000 1.309 198 M HN 0.691 nan 8.290 nan 0.000 0.509 202 L N 1.672 122.934 121.223 0.065 0.000 2.130 202 L HA 0.452 4.792 4.340 -0.000 0.000 0.200 202 L C 1.784 178.695 176.870 0.069 0.000 1.075 202 L CA 2.930 57.803 54.840 0.056 0.000 0.768 202 L CB -0.652 41.439 42.059 0.054 0.000 0.933 202 L HN 0.572 nan 8.230 nan 0.000 0.451 203 G N -0.830 108.013 108.800 0.072 0.000 2.520 203 G HA2 0.260 4.220 3.960 -0.000 0.000 0.264 203 G HA3 0.260 4.220 3.960 -0.000 0.000 0.264 203 G C 0.505 175.421 174.900 0.026 0.000 1.140 203 G CA 0.101 45.240 45.100 0.066 0.000 1.012 203 G HN 0.970 nan 8.290 nan 0.000 0.511 204 G N -0.214 108.604 108.800 0.031 0.000 2.766 204 G HA2 0.357 4.317 3.960 -0.000 0.000 0.208 204 G HA3 0.357 4.317 3.960 -0.000 0.000 0.208 204 G C -1.982 172.946 174.900 0.047 0.000 0.991 204 G CA -0.028 45.102 45.100 0.050 0.000 1.212 204 G HN 0.946 nan 8.290 nan 0.000 0.617 205 P HA 0.534 nan 4.420 nan 0.000 0.286 205 P C 0.625 177.955 177.300 0.051 0.000 1.261 205 P CA -0.163 62.964 63.100 0.045 0.000 0.821 205 P CB 1.498 33.222 31.700 0.039 0.000 1.013 206 S N 0.429 116.161 115.700 0.052 0.000 2.579 206 S HA 0.497 4.967 4.470 -0.000 0.000 0.275 206 S C 1.068 175.701 174.600 0.057 0.000 1.345 206 S CA 0.556 58.788 58.200 0.055 0.000 1.031 206 S CB -0.026 63.207 63.200 0.056 0.000 0.892 206 S HN 0.905 nan 8.310 nan 0.000 0.529 207 G N 0.849 109.686 108.800 0.063 0.000 2.613 207 G HA2 0.065 4.025 3.960 -0.000 0.000 0.199 207 G HA3 0.065 4.025 3.960 -0.000 0.000 0.199 207 G C -0.069 174.880 174.900 0.082 0.000 0.991 207 G CA 0.042 45.184 45.100 0.070 0.000 0.756 207 G HN 1.022 nan 8.290 nan 0.000 0.515 208 T N 0.244 114.841 114.554 0.072 0.000 2.909 208 T HA 0.664 5.014 4.350 -0.000 0.000 0.299 208 T C -0.837 173.889 174.700 0.044 0.000 1.073 208 T CA 0.075 62.215 62.100 0.067 0.000 0.999 208 T CB 2.069 70.972 68.868 0.058 0.000 1.098 208 T HN 0.596 nan 8.240 nan 0.000 0.477 209 S N 2.790 118.509 115.700 0.032 0.000 2.745 209 S HA 0.532 5.002 4.470 -0.000 0.000 0.283 209 S C -2.921 171.657 174.600 -0.037 0.000 1.170 209 S CA -1.481 56.726 58.200 0.013 0.000 1.119 209 S CB 0.408 63.629 63.200 0.034 0.000 1.035 209 S HN 0.276 nan 8.310 nan 0.000 0.483 210 P HA 0.355 nan 4.420 nan 0.000 0.271 210 P C -0.598 176.770 177.300 0.113 0.000 1.216 210 P CA -0.203 62.808 63.100 -0.149 0.000 0.771 210 P CB 0.316 31.780 31.700 -0.393 0.000 0.864 211 I N -1.354 119.227 120.570 0.018 0.000 2.969 211 I HA 0.810 4.980 4.170 -0.000 0.000 0.307 211 I C -0.891 175.078 176.117 -0.245 0.000 1.149 211 I CA -0.770 60.466 61.300 -0.108 0.000 1.008 211 I CB 2.799 40.734 38.000 -0.108 0.000 1.232 211 I HN 0.136 nan 8.210 nan 0.000 0.435 212 T N 4.921 119.188 114.554 -0.478 0.000 2.916 212 T HA 0.703 5.053 4.350 -0.000 0.000 0.298 212 T C -1.298 173.265 174.700 -0.228 0.000 1.031 212 T CA -0.505 61.376 62.100 -0.365 0.000 0.993 212 T CB 1.230 69.779 68.868 -0.533 0.000 1.045 212 T HN 0.591 nan 8.240 nan 0.000 0.454 213 L N 3.985 125.160 121.223 -0.080 0.000 2.362 213 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 213 L C 0.730 177.619 176.870 0.033 0.000 0.998 213 L CA -1.098 53.729 54.840 -0.022 0.000 0.820 213 L CB 2.163 44.222 42.059 0.000 0.000 1.270 213 L HN 0.765 nan 8.230 nan 0.000 0.415 214 S N 1.577 117.286 115.700 0.015 0.000 2.624 214 S HA 0.416 4.886 4.470 -0.000 0.000 0.263 214 S C 1.259 175.903 174.600 0.074 0.000 1.287 214 S CA 0.001 58.222 58.200 0.035 0.000 0.990 214 S CB 1.603 64.817 63.200 0.024 0.000 0.950 214 S HN 0.721 nan 8.310 nan 0.000 0.561 215 A N 1.567 124.430 122.820 0.072 0.000 1.940 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 215 A C 2.369 179.993 177.584 0.067 0.000 1.176 215 A CA 1.594 53.682 52.037 0.085 0.000 0.631 215 A CB -0.804 18.233 19.000 0.062 0.000 0.814 215 A HN 0.922 nan 8.150 nan 0.000 0.446 216 R N -1.614 118.917 120.500 0.051 0.000 2.073 216 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 216 R C 2.275 178.596 176.300 0.036 0.000 1.134 216 R CA 1.559 57.685 56.100 0.043 0.000 0.952 216 R CB -0.315 30.012 30.300 0.045 0.000 0.850 216 R HN 0.390 nan 8.270 nan 0.000 0.433 217 M N 0.978 120.598 119.600 0.034 0.000 2.159 217 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 217 M C 2.119 178.416 176.300 -0.004 0.000 1.063 217 M CA 1.732 57.041 55.300 0.014 0.000 1.110 217 M CB -0.499 32.106 32.600 0.008 0.000 1.374 217 M HN 0.187 nan 8.290 nan 0.000 0.411 218 E N -0.628 119.584 120.200 0.019 0.000 2.204 218 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 218 E C 1.821 178.411 176.600 -0.016 0.000 0.989 218 E CA 1.269 57.661 56.400 -0.013 0.000 0.824 218 E CB -0.417 29.334 29.700 0.085 0.000 0.756 218 E HN 0.519 nan 8.360 nan 0.000 0.477 219 E N 0.560 120.769 120.200 0.015 0.000 2.072 219 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 219 E C 2.066 178.662 176.600 -0.007 0.000 0.985 219 E CA 1.046 57.453 56.400 0.012 0.000 0.801 219 E CB -0.161 29.554 29.700 0.024 0.000 0.750 219 E HN 0.418 nan 8.360 nan 0.000 0.452 220 A N 0.997 123.811 122.820 -0.009 0.000 1.978 220 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 220 A C 2.100 179.664 177.584 -0.034 0.000 1.170 220 A CA 1.177 53.205 52.037 -0.015 0.000 0.636 220 A CB -0.490 18.504 19.000 -0.009 0.000 0.810 220 A HN 0.279 nan 8.150 nan 0.000 0.448 221 I N -1.854 118.683 120.570 -0.056 0.000 2.584 221 I HA -0.094 4.076 4.170 -0.000 0.000 0.255 221 I C 2.486 178.551 176.117 -0.087 0.000 1.145 221 I CA 0.739 61.989 61.300 -0.084 0.000 1.462 221 I CB -0.140 37.786 38.000 -0.124 0.000 1.102 221 I HN 0.099 nan 8.210 nan 0.000 0.433 222 R N 0.928 121.384 120.500 -0.074 0.000 2.189 222 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 222 R C 2.110 178.388 176.300 -0.037 0.000 1.092 222 R CA 0.834 56.900 56.100 -0.058 0.000 0.989 222 R CB -0.301 29.979 30.300 -0.033 0.000 0.876 222 R HN 0.263 nan 8.270 nan 0.000 0.457 223 R N -0.241 120.241 120.500 -0.030 0.000 2.235 223 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 223 R C 1.132 177.412 176.300 -0.033 0.000 1.059 223 R CA 0.670 56.757 56.100 -0.022 0.000 0.997 223 R CB 0.116 30.408 30.300 -0.014 0.000 0.884 223 R HN 0.076 nan 8.270 nan 0.000 0.462 224 R N 1.179 121.649 120.500 -0.049 0.000 2.334 224 R HA 0.060 4.400 4.340 -0.000 0.000 0.216 224 R C 0.277 176.530 176.300 -0.078 0.000 0.905 224 R CA -0.136 55.925 56.100 -0.065 0.000 1.064 224 R CB 0.089 30.346 30.300 -0.071 0.000 1.046 224 R HN 0.010 nan 8.270 nan 0.000 0.508 225 K N 1.340 121.699 120.400 -0.068 0.000 2.473 225 K HA -0.088 4.232 4.320 -0.000 0.000 0.277 225 K C -0.933 175.624 176.600 -0.073 0.000 1.052 225 K CA 0.529 56.772 56.287 -0.074 0.000 1.114 225 K CB 0.224 32.692 32.500 -0.053 0.000 0.869 225 K HN 0.085 nan 8.250 nan 0.000 0.481 226 C N 5.988 125.234 119.300 -0.090 0.000 2.789 226 C HA 0.314 4.774 4.460 -0.000 0.000 0.367 226 C C -1.038 173.893 174.990 -0.098 0.000 1.062 226 C CA -0.835 58.132 59.018 -0.086 0.000 1.297 226 C CB 0.139 27.823 27.740 -0.094 0.000 1.794 226 C HN 0.647 nan 8.230 nan 0.000 0.474 227 V N 5.542 125.383 119.914 -0.121 0.000 2.583 227 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 227 V C 0.773 176.810 176.094 -0.095 0.000 1.051 227 V CA 0.039 62.240 62.300 -0.165 0.000 1.010 227 V CB 1.285 32.878 31.823 -0.384 0.000 0.988 227 V HN 0.823 nan 8.190 nan 0.000 0.478 228 E N 3.620 123.784 120.200 -0.060 0.000 2.465 228 E HA -0.086 4.264 4.350 -0.000 0.000 0.260 228 E C 1.145 177.732 176.600 -0.022 0.000 0.980 228 E CA 0.244 56.630 56.400 -0.024 0.000 0.927 228 E CB 0.612 30.315 29.700 0.004 0.000 0.934 228 E HN 0.823 nan 8.360 nan 0.000 0.459 229 E N 3.145 123.338 120.200 -0.013 0.000 2.114 229 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 229 E C 1.565 178.168 176.600 0.005 0.000 1.008 229 E CA 1.613 58.012 56.400 -0.002 0.000 0.810 229 E CB -0.279 29.420 29.700 -0.002 0.000 0.739 229 E HN 0.778 nan 8.360 nan 0.000 0.456 230 G N 0.994 109.794 108.800 -0.000 0.000 2.471 230 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 230 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 230 G C 1.472 176.380 174.900 0.012 0.000 1.125 230 G CA 0.951 46.053 45.100 0.003 0.000 0.775 230 G HN 0.492 nan 8.290 nan 0.000 0.548 231 I N -2.802 117.777 120.570 0.015 0.000 4.009 231 I HA 0.464 4.634 4.170 -0.000 0.000 0.331 231 I C 0.634 176.795 176.117 0.072 0.000 1.462 231 I CA -0.709 60.613 61.300 0.036 0.000 1.117 231 I CB 0.379 38.394 38.000 0.025 0.000 1.091 231 I HN -0.175 nan 8.210 nan 0.000 0.410 232 R N 3.028 123.568 120.500 0.067 0.000 2.340 232 R HA 0.340 4.680 4.340 -0.000 0.000 0.300 232 R C 0.134 176.557 176.300 0.205 0.000 1.069 232 R CA 0.271 56.460 56.100 0.148 0.000 0.984 232 R CB 0.930 31.269 30.300 0.065 0.000 1.003 232 R HN 0.457 nan 8.270 nan 0.000 0.459 233 T N -0.660 114.100 114.554 0.343 0.000 2.922 233 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 233 T C 0.663 175.380 174.700 0.030 0.000 1.005 233 T CA -0.906 61.243 62.100 0.083 0.000 0.982 233 T CB 1.203 70.029 68.868 -0.069 0.000 1.158 233 T HN 0.474 nan 8.240 nan 0.000 0.566 234 D N 0.305 120.694 120.400 -0.019 0.000 2.264 234 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 234 D C 1.768 178.044 176.300 -0.041 0.000 0.966 234 D CA 1.099 55.088 54.000 -0.018 0.000 0.864 234 D CB -0.219 40.569 40.800 -0.020 0.000 0.933 234 D HN 0.712 nan 8.370 nan 0.000 0.499 235 A N -0.086 122.664 122.820 -0.118 0.000 2.308 235 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 235 A C 0.211 177.704 177.584 -0.153 0.000 1.216 235 A CA -0.141 51.810 52.037 -0.143 0.000 0.864 235 A CB -0.304 18.588 19.000 -0.180 0.000 0.902 235 A HN 0.199 nan 8.150 nan 0.000 0.499 236 H N 0.830 119.903 119.070 0.006 0.000 2.473 236 H HA 0.555 5.111 4.556 -0.000 0.000 0.327 236 H C 0.160 175.489 175.328 0.001 0.000 1.105 236 H CA -0.448 55.603 56.048 0.005 0.000 1.280 236 H CB 0.797 30.562 29.762 0.005 0.000 1.450 236 H HN 0.470 nan 8.280 nan 0.000 0.492 237 R N 1.946 122.530 120.500 0.140 0.000 2.771 237 R HA 0.372 4.712 4.340 -0.000 0.000 0.274 237 R C -1.378 174.946 176.300 0.040 0.000 0.987 237 R CA -1.129 55.012 56.100 0.068 0.000 0.908 237 R CB 1.370 31.696 30.300 0.044 0.000 1.213 237 R HN 0.417 nan 8.270 nan 0.000 0.468 238 D N 0.623 121.033 120.400 0.016 0.000 2.358 238 D HA 0.280 4.920 4.640 -0.000 0.000 0.244 238 D C 0.580 176.877 176.300 -0.005 0.000 1.163 238 D CA 0.247 54.244 54.000 -0.005 0.000 0.945 238 D CB 0.874 41.665 40.800 -0.015 0.000 1.152 238 D HN 0.647 nan 8.370 nan 0.000 0.451 239 G N -1.460 107.330 108.800 -0.018 0.000 2.588 239 G HA2 0.389 4.349 3.960 -0.000 0.000 0.281 239 G HA3 0.389 4.349 3.960 -0.000 0.000 0.281 239 G C 0.816 175.709 174.900 -0.011 0.000 1.236 239 G CA 0.148 45.240 45.100 -0.014 0.000 0.969 239 G HN 0.493 nan 8.290 nan 0.000 0.504 240 D N -0.897 119.499 120.400 -0.007 0.000 2.269 240 D HA 0.130 4.770 4.640 -0.000 0.000 0.208 240 D C 1.052 177.350 176.300 -0.004 0.000 0.963 240 D CA 1.269 55.267 54.000 -0.003 0.000 0.864 240 D CB -0.089 40.712 40.800 0.002 0.000 0.936 240 D HN 0.589 nan 8.370 nan 0.000 0.505 241 E N -0.450 119.744 120.200 -0.010 0.000 2.264 241 E HA 0.422 4.772 4.350 -0.000 0.000 0.260 241 E C -0.255 176.332 176.600 -0.022 0.000 0.961 241 E CA -0.653 55.742 56.400 -0.008 0.000 0.834 241 E CB 1.256 30.953 29.700 -0.004 0.000 1.230 241 E HN 0.618 nan 8.360 nan 0.000 0.412 242 E N 1.490 121.682 120.200 -0.013 0.000 2.418 242 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 242 E C 0.004 176.530 176.600 -0.122 0.000 1.070 242 E CA -0.258 56.117 56.400 -0.040 0.000 0.931 242 E CB 0.317 30.034 29.700 0.029 0.000 0.954 242 E HN 0.410 nan 8.360 nan 0.000 0.439 243 M N 1.088 120.552 119.600 -0.227 0.000 2.219 243 M HA 0.194 4.674 4.480 -0.000 0.000 0.307 243 M C -0.340 175.701 176.300 -0.431 0.000 1.116 243 M CA 0.039 55.158 55.300 -0.301 0.000 1.181 243 M CB 0.171 32.581 32.600 -0.316 0.000 1.410 243 M HN 0.464 nan 8.290 nan 0.000 0.454 244 I N 1.821 122.223 120.570 -0.281 0.000 2.471 244 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 244 I C -0.684 175.300 176.117 -0.223 0.000 1.079 244 I CA -0.122 61.067 61.300 -0.185 0.000 1.398 244 I CB 0.270 38.225 38.000 -0.074 0.000 1.403 244 I HN 0.584 nan 8.210 nan 0.000 0.530 245 Y N 5.249 125.566 120.300 0.030 0.000 2.971 245 Y HA 0.282 4.832 4.550 -0.000 0.000 0.384 245 Y C 0.733 176.672 175.900 0.064 0.000 1.166 245 Y CA 0.022 58.145 58.100 0.037 0.000 1.973 245 Y CB -0.062 38.415 38.460 0.028 0.000 2.082 245 Y HN 0.500 nan 8.280 nan 0.000 0.420 246 S N -0.139 115.643 115.700 0.137 0.000 2.579 246 S HA 0.139 4.609 4.470 -0.000 0.000 0.290 246 S C 0.155 174.809 174.600 0.091 0.000 1.123 246 S CA -0.813 57.471 58.200 0.140 0.000 0.894 246 S CB 0.662 64.008 63.200 0.243 0.000 1.095 246 S HN 0.462 nan 8.310 nan 0.000 0.450 247 N N 2.159 120.905 118.700 0.076 0.000 2.251 247 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 247 N C 1.422 177.055 175.510 0.205 0.000 1.019 247 N CA 1.283 54.393 53.050 0.099 0.000 0.862 247 N CB -0.279 38.239 38.487 0.052 0.000 0.992 247 N HN 0.665 nan 8.380 nan 0.000 0.429 248 Y N -0.586 119.668 120.300 -0.078 0.000 2.263 248 Y HA 0.049 4.599 4.550 -0.000 0.000 0.292 248 Y C 0.675 176.501 175.900 -0.123 0.000 1.130 248 Y CA 1.347 59.328 58.100 -0.198 0.000 1.179 248 Y CB -0.094 38.023 38.460 -0.572 0.000 0.998 248 Y HN 0.053 nan 8.280 nan 0.000 0.532 249 F N -0.240 119.777 119.950 0.111 0.000 2.664 249 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 249 F C 0.591 176.349 175.800 -0.070 0.000 1.092 249 F CA -0.600 57.394 58.000 -0.010 0.000 1.305 249 F CB -0.419 38.608 39.000 0.046 0.000 1.054 249 F HN -0.130 nan 8.300 nan 0.000 0.565 250 D N 1.723 122.162 120.400 0.065 0.000 2.357 250 D HA -0.008 4.632 4.640 -0.000 0.000 0.265 250 D C 1.348 177.552 176.300 -0.160 0.000 1.334 250 D CA 0.367 54.338 54.000 -0.048 0.000 0.984 250 D CB 0.408 41.172 40.800 -0.061 0.000 1.077 250 D HN 0.259 nan 8.370 nan 0.000 0.514 251 L N 3.035 124.181 121.223 -0.129 0.000 2.275 251 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 251 L C 2.413 179.138 176.870 -0.242 0.000 1.119 251 L CA 0.760 55.495 54.840 -0.175 0.000 0.790 251 L CB -0.123 41.845 42.059 -0.151 0.000 0.919 251 L HN 0.449 nan 8.230 nan 0.000 0.443 252 G N -0.010 108.654 108.800 -0.226 0.000 2.421 252 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 252 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 252 G C 1.620 176.377 174.900 -0.239 0.000 1.171 252 G CA 0.572 45.524 45.100 -0.247 0.000 0.775 252 G HN 0.201 nan 8.290 nan 0.000 0.543 253 M N 0.017 119.475 119.600 -0.236 0.000 2.175 253 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 253 M C 2.672 178.840 176.300 -0.221 0.000 1.063 253 M CA 0.715 55.876 55.300 -0.231 0.000 1.119 253 M CB -0.152 32.285 32.600 -0.272 0.000 1.377 253 M HN 0.125 nan 8.290 nan 0.000 0.415 254 V N 0.385 120.118 119.914 -0.302 0.000 2.295 254 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 254 V C 2.343 178.564 176.094 0.211 0.000 1.049 254 V CA 1.744 64.045 62.300 0.003 0.000 1.024 254 V CB -0.613 31.196 31.823 -0.025 0.000 0.648 254 V HN 0.498 nan 8.190 nan 0.000 0.447 255 M N -0.012 119.517 119.600 -0.119 0.000 2.108 255 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 255 M C 1.890 178.134 176.300 -0.094 0.000 1.066 255 M CA 1.951 57.013 55.300 -0.396 0.000 1.107 255 M CB -0.637 31.259 32.600 -1.172 0.000 1.356 255 M HN 0.335 nan 8.290 nan 0.000 0.406 256 D N -0.918 119.462 120.400 -0.034 0.000 2.310 256 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 256 D C 1.573 178.040 176.300 0.278 0.000 0.965 256 D CA 0.942 55.019 54.000 0.128 0.000 0.879 256 D CB -0.257 40.579 40.800 0.060 0.000 0.921 256 D HN 0.378 nan 8.370 nan 0.000 0.510 257 Y N -0.565 119.825 120.300 0.150 0.000 2.286 257 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 257 Y C 1.357 177.305 175.900 0.081 0.000 1.124 257 Y CA 0.801 58.959 58.100 0.096 0.000 1.178 257 Y CB -0.466 38.012 38.460 0.030 0.000 1.010 257 Y HN -0.073 nan 8.280 nan 0.000 0.536 258 W N 0.739 122.101 121.300 0.104 0.000 2.770 258 W HA 0.282 4.942 4.660 -0.000 0.000 0.256 258 W C 1.609 178.258 176.519 0.217 0.000 1.291 258 W CA 0.694 58.087 57.345 0.080 0.000 1.396 258 W CB -0.670 28.903 29.460 0.188 0.000 1.114 258 W HN 0.049 nan 8.180 nan 0.000 0.637 259 G N 0.670 109.802 108.800 0.554 0.000 2.588 259 G HA2 0.179 4.139 3.960 -0.000 0.000 0.281 259 G HA3 0.179 4.139 3.960 -0.000 0.000 0.281 259 G C -1.392 173.663 174.900 0.258 0.000 1.236 259 G CA -0.806 44.578 45.100 0.472 0.000 0.969 259 G HN -0.217 nan 8.290 nan 0.000 0.504 260 P HA -0.167 nan 4.420 nan 0.000 0.217 260 P C 1.284 178.663 177.300 0.132 0.000 1.148 260 P CA 1.270 64.448 63.100 0.130 0.000 0.834 260 P CB 0.234 31.995 31.700 0.103 0.000 0.783 261 E N -0.152 120.147 120.200 0.167 0.000 2.153 261 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 261 E C 0.163 176.860 176.600 0.163 0.000 0.988 261 E CA 0.357 56.849 56.400 0.153 0.000 0.811 261 E CB -0.046 29.762 29.700 0.179 0.000 0.746 261 E HN -0.151 nan 8.360 nan 0.000 0.466 262 R N 0.313 120.941 120.500 0.213 0.000 3.416 262 R HA -0.197 4.143 4.340 -0.000 0.000 0.263 262 R C -0.083 176.449 176.300 0.386 0.000 1.053 262 R CA 0.389 56.675 56.100 0.310 0.000 0.705 262 R CB -2.679 27.806 30.300 0.308 0.000 1.124 262 R HN 0.348 nan 8.270 nan 0.000 0.444 263 L N 1.696 123.109 121.223 0.315 0.000 2.584 263 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 263 L C 0.773 177.773 176.870 0.216 0.000 1.195 263 L CA 0.524 55.504 54.840 0.234 0.000 0.920 263 L CB 0.372 42.531 42.059 0.167 0.000 1.173 263 L HN 0.095 nan 8.230 nan 0.000 0.489 264 N N 4.192 122.970 118.700 0.132 0.000 2.971 264 N HA -0.067 4.673 4.740 -0.000 0.000 0.294 264 N C 1.134 176.565 175.510 -0.132 0.000 1.210 264 N CA 0.199 53.249 53.050 0.000 0.000 1.157 264 N CB -0.192 38.346 38.487 0.084 0.000 1.450 264 N HN 0.626 nan 8.380 nan 0.000 0.527 265 H N 1.102 119.944 119.070 -0.379 0.000 2.363 265 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 265 H C -0.155 175.079 175.328 -0.156 0.000 1.074 265 H CA 1.314 57.231 56.048 -0.218 0.000 1.354 265 H CB 0.431 30.135 29.762 -0.097 0.000 1.397 265 H HN 0.672 nan 8.280 nan 0.000 0.516 266 H N -2.099 116.623 119.070 -0.580 0.000 2.950 266 H HA 0.153 4.709 4.556 -0.000 0.000 0.307 266 H C -1.255 173.838 175.328 -0.392 0.000 1.403 266 H CA -0.619 55.179 56.048 -0.416 0.000 1.145 266 H CB 0.582 30.162 29.762 -0.303 0.000 1.844 266 H HN -0.075 nan 8.280 nan 0.000 0.515 267 T N 2.050 116.500 114.554 -0.174 0.000 2.737 267 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 267 T C 0.398 175.103 174.700 0.009 0.000 0.922 267 T CA -0.205 61.807 62.100 -0.145 0.000 1.079 267 T CB 0.725 69.558 68.868 -0.058 0.000 0.892 267 T HN 0.448 nan 8.240 nan 0.000 0.514 268 E N 2.618 122.789 120.200 -0.048 0.000 2.413 268 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 268 E C 0.028 176.654 176.600 0.044 0.000 1.015 268 E CA -0.276 56.174 56.400 0.083 0.000 0.916 268 E CB 0.393 30.053 29.700 -0.067 0.000 0.947 268 E HN 0.690 nan 8.360 nan 0.000 0.440 269 A N 4.571 127.450 122.820 0.098 0.000 2.785 269 A HA 0.078 4.398 4.320 -0.000 0.000 0.294 269 A C 1.190 178.706 177.584 -0.113 0.000 1.597 269 A CA 0.299 52.346 52.037 0.016 0.000 1.283 269 A CB -0.707 18.331 19.000 0.064 0.000 1.088 269 A HN 0.800 nan 8.150 nan 0.000 0.568 270 T N 1.782 116.205 114.554 -0.218 0.000 2.624 270 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 270 T C 2.009 176.215 174.700 -0.823 0.000 1.041 270 T CA 2.518 64.313 62.100 -0.509 0.000 1.159 270 T CB -0.349 68.256 68.868 -0.438 0.000 0.863 270 T HN 0.663 nan 8.240 nan 0.000 0.434 271 T N 1.871 116.156 114.554 -0.448 0.000 2.737 271 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 271 T C 2.452 177.091 174.700 -0.101 0.000 1.038 271 T CA 1.163 63.115 62.100 -0.247 0.000 1.144 271 T CB -0.633 68.199 68.868 -0.061 0.000 0.866 271 T HN 0.463 nan 8.240 nan 0.000 0.434 272 A N 0.970 123.752 122.820 -0.062 0.000 1.972 272 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 272 A C 2.265 179.872 177.584 0.038 0.000 1.169 272 A CA 1.141 53.187 52.037 0.015 0.000 0.635 272 A CB -0.785 18.239 19.000 0.040 0.000 0.810 272 A HN 0.497 nan 8.150 nan 0.000 0.446 273 L N -1.597 119.613 121.223 -0.021 0.000 2.027 273 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 273 L C 2.272 179.226 176.870 0.140 0.000 1.074 273 L CA 1.642 56.511 54.840 0.050 0.000 0.745 273 L CB -0.337 41.710 42.059 -0.020 0.000 0.898 273 L HN 0.325 nan 8.230 nan 0.000 0.433 274 F N 0.563 120.500 119.950 -0.022 0.000 2.126 274 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 274 F C 2.523 178.295 175.800 -0.048 0.000 1.096 274 F CA 0.933 58.879 58.000 -0.091 0.000 1.255 274 F CB -1.859 37.085 39.000 -0.093 0.000 0.997 274 F HN 0.176 nan 8.300 nan 0.000 0.479 275 G N -0.491 108.419 108.800 0.184 0.000 2.433 275 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 275 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 275 G C 1.946 176.915 174.900 0.116 0.000 1.186 275 G CA 1.212 46.380 45.100 0.113 0.000 0.779 275 G HN 0.469 nan 8.290 nan 0.000 0.543 276 A N 0.605 123.514 122.820 0.148 0.000 1.908 276 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 276 A C 2.334 180.085 177.584 0.279 0.000 1.181 276 A CA 1.973 54.143 52.037 0.222 0.000 0.627 276 A CB -0.523 18.591 19.000 0.191 0.000 0.818 276 A HN 0.373 nan 8.150 nan 0.000 0.445 277 R N -0.558 120.066 120.500 0.207 0.000 2.083 277 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 277 R C 1.956 178.273 176.300 0.028 0.000 1.137 277 R CA 1.730 57.907 56.100 0.129 0.000 0.951 277 R CB -0.245 30.095 30.300 0.066 0.000 0.851 277 R HN 0.489 nan 8.270 nan 0.000 0.434 278 E N 0.299 120.511 120.200 0.021 0.000 2.077 278 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 278 E C 2.152 178.737 176.600 -0.024 0.000 0.989 278 E CA 1.264 57.654 56.400 -0.016 0.000 0.800 278 E CB -0.443 29.248 29.700 -0.015 0.000 0.746 278 E HN 0.442 nan 8.360 nan 0.000 0.452 279 C N 0.836 120.138 119.300 0.003 0.000 2.393 279 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 279 C C 2.882 177.807 174.990 -0.109 0.000 1.215 279 C CA 1.191 60.201 59.018 -0.013 0.000 1.743 279 C CB -1.171 26.602 27.740 0.056 0.000 2.044 279 C HN 0.505 nan 8.230 nan 0.000 0.464 280 A N -0.087 122.582 122.820 -0.252 0.000 1.933 280 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 280 A C 2.236 179.666 177.584 -0.256 0.000 1.175 280 A CA 1.754 53.509 52.037 -0.470 0.000 0.628 280 A CB -0.628 17.760 19.000 -1.021 0.000 0.814 280 A HN 0.660 nan 8.150 nan 0.000 0.444 281 R N -0.396 120.008 120.500 -0.160 0.000 2.073 281 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 281 R C 1.998 178.259 176.300 -0.064 0.000 1.134 281 R CA 1.603 57.648 56.100 -0.092 0.000 0.952 281 R CB -0.398 29.866 30.300 -0.060 0.000 0.850 281 R HN 0.550 nan 8.270 nan 0.000 0.433 282 L N 0.168 121.360 121.223 -0.053 0.000 2.017 282 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 282 L C 2.420 179.280 176.870 -0.016 0.000 1.073 282 L CA 1.271 56.098 54.840 -0.021 0.000 0.745 282 L CB -0.416 41.641 42.059 -0.004 0.000 0.894 282 L HN 0.249 nan 8.230 nan 0.000 0.432 283 I N -0.244 120.300 120.570 -0.044 0.000 2.264 283 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 283 I C 2.241 178.335 176.117 -0.038 0.000 1.111 283 I CA 1.442 62.719 61.300 -0.039 0.000 1.382 283 I CB -0.121 37.823 38.000 -0.093 0.000 1.060 283 I HN 0.255 nan 8.210 nan 0.000 0.418 284 L N -0.673 120.512 121.223 -0.063 0.000 2.416 284 L HA -0.051 4.289 4.340 -0.000 0.000 0.216 284 L C 2.438 179.303 176.870 -0.009 0.000 1.098 284 L CA 0.481 55.293 54.840 -0.047 0.000 0.840 284 L CB -0.350 41.663 42.059 -0.077 0.000 0.981 284 L HN 0.209 nan 8.230 nan 0.000 0.462 285 Q N 0.067 119.865 119.800 -0.005 0.000 2.084 285 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 285 Q C 2.063 178.088 176.000 0.041 0.000 0.978 285 Q CA 1.725 57.536 55.803 0.014 0.000 0.844 285 Q CB 0.025 28.767 28.738 0.006 0.000 0.898 285 Q HN 0.450 nan 8.270 nan 0.000 0.426 286 E N -0.368 119.863 120.200 0.051 0.000 2.072 286 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 286 E C 0.084 176.793 176.600 0.182 0.000 0.982 286 E CA 0.776 57.230 56.400 0.090 0.000 0.803 286 E CB 0.264 30.015 29.700 0.084 0.000 0.755 286 E HN 0.309 nan 8.360 nan 0.000 0.453 287 G N 0.224 109.096 108.800 0.120 0.000 2.906 287 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 287 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 287 G C -0.072 174.859 174.900 0.051 0.000 1.170 287 G CA -0.128 45.029 45.100 0.095 0.000 0.775 287 G HN 0.196 nan 8.290 nan 0.000 0.630 288 L N 1.089 122.296 121.223 -0.026 0.000 2.005 288 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 288 L C 2.428 179.278 176.870 -0.034 0.000 1.072 288 L CA 2.876 57.693 54.840 -0.038 0.000 0.744 288 L CB -0.504 41.509 42.059 -0.077 0.000 0.895 288 L HN 0.691 nan 8.230 nan 0.000 0.433 289 D N -1.223 119.112 120.400 -0.108 0.000 2.104 289 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 289 D C 2.157 178.422 176.300 -0.059 0.000 0.994 289 D CA 1.707 55.624 54.000 -0.138 0.000 0.830 289 D CB -0.313 40.324 40.800 -0.272 0.000 0.959 289 D HN 0.366 nan 8.370 nan 0.000 0.452 290 Y N 1.105 121.418 120.300 0.021 0.000 2.242 290 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 290 Y C 2.671 178.604 175.900 0.055 0.000 1.137 290 Y CA 0.952 59.069 58.100 0.030 0.000 1.181 290 Y CB -1.017 37.456 38.460 0.021 0.000 0.989 290 Y HN -0.016 nan 8.280 nan 0.000 0.527 291 G N -0.033 108.899 108.800 0.219 0.000 2.418 291 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 291 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 291 G C 1.753 176.821 174.900 0.279 0.000 1.158 291 G CA 1.195 46.422 45.100 0.212 0.000 0.771 291 G HN 0.405 nan 8.290 nan 0.000 0.545 292 I N 1.342 122.013 120.570 0.169 0.000 2.252 292 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 292 I C 3.255 179.470 176.117 0.164 0.000 1.102 292 I CA 0.891 62.276 61.300 0.141 0.000 1.385 292 I CB -0.171 37.858 38.000 0.049 0.000 1.064 292 I HN 0.228 nan 8.210 nan 0.000 0.414 293 A N 0.720 123.623 122.820 0.137 0.000 1.972 293 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 293 A C 2.419 180.062 177.584 0.098 0.000 1.169 293 A CA 1.757 53.864 52.037 0.116 0.000 0.635 293 A CB -0.637 18.445 19.000 0.136 0.000 0.810 293 A HN 0.372 nan 8.150 nan 0.000 0.446 294 R N -1.250 119.325 120.500 0.126 0.000 2.066 294 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 294 R C 2.124 178.462 176.300 0.064 0.000 1.131 294 R CA 1.552 57.691 56.100 0.066 0.000 0.955 294 R CB -0.456 29.904 30.300 0.099 0.000 0.851 294 R HN 0.699 nan 8.270 nan 0.000 0.432 295 H N 0.132 119.269 119.070 0.112 0.000 2.353 295 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 295 H C 2.008 177.384 175.328 0.080 0.000 1.090 295 H CA 1.768 57.887 56.048 0.117 0.000 1.327 295 H CB 0.042 29.858 29.762 0.090 0.000 1.383 295 H HN 0.240 nan 8.280 nan 0.000 0.508 296 K N 0.792 121.293 120.400 0.168 0.000 2.026 296 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 296 K C 2.304 178.935 176.600 0.050 0.000 1.048 296 K CA 1.027 57.371 56.287 0.095 0.000 0.929 296 K CB -0.148 32.399 32.500 0.078 0.000 0.713 296 K HN 0.043 nan 8.250 nan 0.000 0.439 297 L N 1.108 122.325 121.223 -0.009 0.000 2.012 297 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 297 L C 2.149 178.970 176.870 -0.082 0.000 1.073 297 L CA 1.929 56.733 54.840 -0.061 0.000 0.748 297 L CB -0.543 41.373 42.059 -0.239 0.000 0.891 297 L HN 0.334 nan 8.230 nan 0.000 0.431 298 H N -1.045 118.094 119.070 0.115 0.000 2.448 298 H HA 0.150 4.706 4.556 -0.000 0.000 0.292 298 H C 2.096 177.427 175.328 0.005 0.000 1.035 298 H CA 0.901 57.004 56.048 0.092 0.000 1.349 298 H CB -0.564 29.250 29.762 0.087 0.000 1.425 298 H HN 0.495 nan 8.280 nan 0.000 0.539 299 G N 1.343 110.209 108.800 0.110 0.000 2.421 299 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 299 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 299 G C 1.361 176.231 174.900 -0.049 0.000 1.171 299 G CA 0.868 45.999 45.100 0.052 0.000 0.775 299 G HN 0.307 nan 8.290 nan 0.000 0.543 300 D N 0.986 121.313 120.400 -0.122 0.000 2.117 300 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 300 D C 2.858 178.814 176.300 -0.573 0.000 0.982 300 D CA 1.178 54.990 54.000 -0.312 0.000 0.828 300 D CB -0.464 40.141 40.800 -0.325 0.000 0.967 300 D HN 0.288 nan 8.370 nan 0.000 0.464 301 A N 0.885 123.323 122.820 -0.635 0.000 1.940 301 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 301 A C 2.213 179.627 177.584 -0.282 0.000 1.176 301 A CA 1.126 52.817 52.037 -0.578 0.000 0.631 301 A CB -0.726 17.895 19.000 -0.632 0.000 0.814 301 A HN 0.259 nan 8.150 nan 0.000 0.446 302 L N -0.140 120.990 121.223 -0.155 0.000 2.056 302 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 302 L C 2.376 179.198 176.870 -0.081 0.000 1.078 302 L CA 1.848 56.640 54.840 -0.080 0.000 0.749 302 L CB -0.406 41.638 42.059 -0.026 0.000 0.901 302 L HN 0.158 nan 8.230 nan 0.000 0.433 303 V N -0.086 119.769 119.914 -0.098 0.000 2.255 303 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 303 V C 2.566 178.613 176.094 -0.078 0.000 1.051 303 V CA 2.308 64.566 62.300 -0.070 0.000 1.018 303 V CB -0.796 30.981 31.823 -0.076 0.000 0.641 303 V HN 0.454 nan 8.190 nan 0.000 0.445 304 K N 0.179 120.493 120.400 -0.142 0.000 2.148 304 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 304 K C 2.231 178.795 176.600 -0.060 0.000 1.050 304 K CA 1.254 57.477 56.287 -0.108 0.000 0.942 304 K CB -0.549 31.853 32.500 -0.164 0.000 0.724 304 K HN 0.575 nan 8.250 nan 0.000 0.446 305 G N 1.686 110.441 108.800 -0.074 0.000 2.404 305 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 305 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 305 G C 1.433 176.327 174.900 -0.010 0.000 1.174 305 G CA 0.339 45.414 45.100 -0.042 0.000 0.780 305 G HN 0.043 nan 8.290 nan 0.000 0.537 306 I N 0.910 121.475 120.570 -0.008 0.000 2.226 306 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 306 I C 2.829 178.976 176.117 0.050 0.000 1.100 306 I CA 1.204 62.521 61.300 0.028 0.000 1.374 306 I CB -1.134 36.886 38.000 0.034 0.000 1.057 306 I HN 0.325 nan 8.210 nan 0.000 0.413 307 Q N 0.274 120.093 119.800 0.032 0.000 2.124 307 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 307 Q C 2.231 178.260 176.000 0.048 0.000 0.977 307 Q CA 1.746 57.572 55.803 0.040 0.000 0.850 307 Q CB -0.178 28.572 28.738 0.019 0.000 0.901 307 Q HN 0.534 nan 8.270 nan 0.000 0.429 308 A N 0.152 122.995 122.820 0.039 0.000 2.167 308 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 308 A C 1.744 179.363 177.584 0.058 0.000 1.151 308 A CA 0.435 52.498 52.037 0.044 0.000 0.735 308 A CB -0.243 18.781 19.000 0.040 0.000 0.802 308 A HN 0.321 nan 8.150 nan 0.000 0.467 309 M N -0.674 118.972 119.600 0.077 0.000 2.618 309 M HA 0.169 4.649 4.480 -0.000 0.000 0.240 309 M C 1.037 177.442 176.300 0.176 0.000 1.123 309 M CA 0.821 56.191 55.300 0.116 0.000 1.060 309 M CB 0.014 32.690 32.600 0.127 0.000 1.535 309 M HN 0.591 nan 8.290 nan 0.000 0.507 310 G N 2.006 110.889 108.800 0.138 0.000 2.256 310 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.272 310 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.272 310 G C -0.592 174.453 174.900 0.242 0.000 1.076 310 G CA -0.132 45.065 45.100 0.162 0.000 0.882 310 G HN 0.464 nan 8.290 nan 0.000 0.497 311 L N -0.384 120.945 121.223 0.176 0.000 2.362 311 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 311 L C 0.460 177.393 176.870 0.106 0.000 0.998 311 L CA -1.069 53.862 54.840 0.151 0.000 0.820 311 L CB 1.711 43.858 42.059 0.146 0.000 1.270 311 L HN 0.217 nan 8.230 nan 0.000 0.415 312 E N 0.976 121.230 120.200 0.090 0.000 2.390 312 E HA 0.299 4.649 4.350 -0.000 0.000 0.261 312 E C -0.208 176.448 176.600 0.094 0.000 1.076 312 E CA -0.110 56.337 56.400 0.078 0.000 0.905 312 E CB 0.905 30.645 29.700 0.066 0.000 0.984 312 E HN 0.597 nan 8.360 nan 0.000 0.427 313 T N -0.847 113.764 114.554 0.095 0.000 2.932 313 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 313 T C -0.754 174.046 174.700 0.167 0.000 1.039 313 T CA -0.854 61.323 62.100 0.128 0.000 1.024 313 T CB 0.754 69.680 68.868 0.097 0.000 1.090 313 T HN 0.312 nan 8.240 nan 0.000 0.496 314 F N 1.080 121.063 119.950 0.056 0.000 2.397 314 F HA 0.620 5.147 4.527 -0.000 0.000 0.331 314 F C 0.862 176.707 175.800 0.075 0.000 1.090 314 F CA 1.063 59.103 58.000 0.065 0.000 1.065 314 F CB 0.568 39.615 39.000 0.079 0.000 1.184 314 F HN 1.347 nan 8.300 nan 0.000 0.499 315 G N 3.965 112.274 108.800 -0.818 0.000 2.728 315 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.294 315 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.294 315 G C -1.280 173.489 174.900 -0.218 0.000 1.342 315 G CA -0.442 44.317 45.100 -0.568 0.000 0.866 315 G HN 0.857 nan 8.290 nan 0.000 0.534 316 D N 0.667 120.999 120.400 -0.114 0.000 2.422 316 D HA 0.363 5.003 4.640 -0.000 0.000 0.227 316 D C 1.978 178.292 176.300 0.024 0.000 1.190 316 D CA -0.348 53.638 54.000 -0.025 0.000 0.905 316 D CB 0.260 41.075 40.800 0.024 0.000 1.034 316 D HN 0.418 nan 8.370 nan 0.000 0.507 317 L N 3.112 124.334 121.223 -0.002 0.000 2.261 317 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 317 L C 2.264 179.117 176.870 -0.028 0.000 1.114 317 L CA 0.900 55.740 54.840 0.000 0.000 0.777 317 L CB -0.168 41.887 42.059 -0.007 0.000 0.910 317 L HN 0.273 nan 8.230 nan 0.000 0.440 318 K N -0.636 119.726 120.400 -0.063 0.000 2.280 318 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 318 K C 0.774 177.143 176.600 -0.384 0.000 1.047 318 K CA 1.191 57.351 56.287 -0.212 0.000 0.942 318 K CB -0.097 32.250 32.500 -0.255 0.000 0.739 318 K HN 0.478 nan 8.250 nan 0.000 0.457 319 H N -0.794 118.261 119.070 -0.025 0.000 2.662 319 H HA 0.181 4.737 4.556 -0.000 0.000 0.268 319 H C -0.610 174.720 175.328 0.003 0.000 1.152 319 H CA -0.387 55.646 56.048 -0.026 0.000 1.072 319 H CB 0.580 30.306 29.762 -0.061 0.000 1.660 319 H HN -0.096 nan 8.280 nan 0.000 0.584 320 K N 1.501 121.953 120.400 0.086 0.000 2.350 320 K HA 0.124 4.444 4.320 -0.000 0.000 0.279 320 K C -0.008 176.645 176.600 0.088 0.000 1.027 320 K CA -0.327 56.015 56.287 0.092 0.000 0.969 320 K CB 0.619 33.162 32.500 0.071 0.000 0.954 320 K HN 0.179 nan 8.250 nan 0.000 0.474 321 M N 3.603 123.266 119.600 0.105 0.000 2.252 321 M HA -0.091 4.389 4.480 -0.000 0.000 0.329 321 M C 1.209 177.561 176.300 0.087 0.000 1.101 321 M CA 0.062 55.419 55.300 0.094 0.000 1.117 321 M CB 0.361 33.022 32.600 0.101 0.000 1.563 321 M HN 0.637 nan 8.290 nan 0.000 0.445 322 N N 1.889 120.640 118.700 0.085 0.000 2.289 322 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 322 N C 0.676 176.271 175.510 0.141 0.000 1.016 322 N CA 1.127 54.240 53.050 0.106 0.000 0.872 322 N CB -0.251 38.311 38.487 0.125 0.000 0.973 322 N HN 0.635 nan 8.380 nan 0.000 0.433 323 N N -0.273 118.511 118.700 0.140 0.000 2.187 323 N HA 0.045 4.785 4.740 -0.000 0.000 0.212 323 N C -0.487 175.101 175.510 0.130 0.000 1.152 323 N CA 0.005 53.160 53.050 0.176 0.000 0.872 323 N CB 0.753 39.363 38.487 0.205 0.000 1.025 323 N HN -0.144 nan 8.380 nan 0.000 0.514 324 V N 0.952 120.935 119.914 0.114 0.000 2.808 324 V HA 0.491 4.611 4.120 -0.000 0.000 0.308 324 V C -0.837 175.327 176.094 0.116 0.000 1.099 324 V CA -0.859 61.510 62.300 0.114 0.000 0.920 324 V CB 2.911 34.806 31.823 0.121 0.000 1.014 324 V HN 0.085 nan 8.190 nan 0.000 0.425 325 L N 2.848 124.141 121.223 0.117 0.000 2.409 325 L HA 0.792 5.132 4.340 -0.000 0.000 0.272 325 L C 0.326 177.288 176.870 0.152 0.000 0.980 325 L CA -0.310 54.603 54.840 0.123 0.000 0.826 325 L CB 1.982 44.095 42.059 0.090 0.000 1.268 325 L HN 0.901 nan 8.230 nan 0.000 0.407 326 G N 4.013 112.929 108.800 0.194 0.000 2.333 326 G HA2 0.484 4.444 3.960 -0.000 0.000 0.290 326 G HA3 0.484 4.444 3.960 -0.000 0.000 0.290 326 G C -0.759 174.263 174.900 0.204 0.000 1.150 326 G CA -0.217 45.012 45.100 0.215 0.000 0.895 326 G HN 0.341 nan 8.290 nan 0.000 0.444 327 V N 3.976 124.006 119.914 0.193 0.000 2.350 327 V HA 0.191 4.311 4.120 -0.000 0.000 0.285 327 V C 0.366 176.532 176.094 0.120 0.000 1.014 327 V CA -0.824 61.599 62.300 0.207 0.000 0.831 327 V CB 1.418 33.425 31.823 0.306 0.000 1.000 327 V HN 0.541 nan 8.190 nan 0.000 0.433 328 V N 6.296 126.248 119.914 0.062 0.000 2.585 328 V HA 0.176 4.296 4.120 -0.000 0.000 0.296 328 V C 0.460 176.431 176.094 -0.205 0.000 1.035 328 V CA -0.002 62.260 62.300 -0.064 0.000 1.084 328 V CB 0.911 32.739 31.823 0.008 0.000 0.953 328 V HN 0.649 nan 8.190 nan 0.000 0.483 329 I N 8.028 128.319 120.570 -0.465 0.000 2.505 329 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 329 I C -0.941 174.957 176.117 -0.365 0.000 1.104 329 I CA -1.235 59.656 61.300 -0.682 0.000 1.387 329 I CB 0.911 38.337 38.000 -0.956 0.000 1.404 329 I HN 0.540 nan 8.210 nan 0.000 0.528 330 P HA -0.224 nan 4.420 nan 0.000 0.218 330 P C -0.325 176.899 177.300 -0.125 0.000 1.152 330 P CA 1.053 63.998 63.100 -0.259 0.000 0.857 330 P CB 0.075 31.389 31.700 -0.644 0.000 0.787 331 Q N -4.206 115.507 119.800 -0.146 0.000 3.014 331 Q HA 0.098 4.438 4.340 -0.000 0.000 0.114 331 Q C 0.423 176.404 176.000 -0.031 0.000 1.553 331 Q CA 0.315 56.069 55.803 -0.082 0.000 0.314 331 Q CB -1.423 27.287 28.738 -0.047 0.000 0.563 331 Q HN 0.358 nan 8.270 nan 0.000 0.324 332 G N 2.407 111.189 108.800 -0.031 0.000 2.143 332 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 332 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 332 G C -0.197 174.700 174.900 -0.004 0.000 0.981 332 G CA 0.190 45.288 45.100 -0.004 0.000 0.665 332 G HN 0.682 nan 8.290 nan 0.000 0.528 333 I N 0.664 121.210 120.570 -0.039 0.000 2.466 333 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 333 I C -0.233 175.856 176.117 -0.047 0.000 1.026 333 I CA -1.597 59.687 61.300 -0.026 0.000 1.078 333 I CB 1.486 39.456 38.000 -0.050 0.000 1.249 333 I HN 0.106 nan 8.210 nan 0.000 0.429 334 N N 4.025 122.723 118.700 -0.004 0.000 2.442 334 N HA 0.123 4.863 4.740 -0.000 0.000 0.265 334 N C 1.079 176.617 175.510 0.047 0.000 1.138 334 N CA 0.303 53.346 53.050 -0.012 0.000 0.956 334 N CB 1.992 40.482 38.487 0.006 0.000 1.067 334 N HN 0.845 nan 8.380 nan 0.000 0.474 335 G N 3.098 111.874 108.800 -0.039 0.000 2.402 335 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 335 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 335 G C 0.904 175.934 174.900 0.216 0.000 1.162 335 G CA 0.425 45.562 45.100 0.062 0.000 0.777 335 G HN 0.590 nan 8.290 nan 0.000 0.539 336 D N -0.260 120.169 120.400 0.049 0.000 2.218 336 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 336 D C 2.294 178.646 176.300 0.087 0.000 0.976 336 D CA 0.756 54.792 54.000 0.060 0.000 0.853 336 D CB -0.101 40.707 40.800 0.014 0.000 0.939 336 D HN 0.460 nan 8.370 nan 0.000 0.481 337 Q N -0.295 119.562 119.800 0.095 0.000 2.096 337 Q HA 0.009 4.349 4.340 -0.000 0.000 0.197 337 Q C 1.994 178.058 176.000 0.108 0.000 0.964 337 Q CA 1.054 56.913 55.803 0.093 0.000 0.838 337 Q CB 0.042 28.829 28.738 0.081 0.000 0.906 337 Q HN 0.227 nan 8.270 nan 0.000 0.444 338 A N 0.670 123.577 122.820 0.145 0.000 1.969 338 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 338 A C 1.963 179.520 177.584 -0.044 0.000 1.169 338 A CA 1.012 53.081 52.037 0.054 0.000 0.635 338 A CB -0.292 18.745 19.000 0.062 0.000 0.810 338 A HN 0.275 nan 8.150 nan 0.000 0.445 339 R N -0.468 120.055 120.500 0.038 0.000 2.075 339 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 339 R C 2.338 178.651 176.300 0.021 0.000 1.126 339 R CA 1.554 57.656 56.100 0.004 0.000 0.963 339 R CB -0.223 30.128 30.300 0.086 0.000 0.858 339 R HN 0.572 nan 8.270 nan 0.000 0.435 340 K N 1.001 121.431 120.400 0.051 0.000 2.097 340 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 340 K C 1.974 178.612 176.600 0.063 0.000 1.050 340 K CA 1.076 57.396 56.287 0.055 0.000 0.938 340 K CB 0.049 32.585 32.500 0.060 0.000 0.718 340 K HN 0.128 nan 8.250 nan 0.000 0.442 341 L N 0.409 121.677 121.223 0.076 0.000 2.109 341 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 341 L C 2.634 179.597 176.870 0.155 0.000 1.086 341 L CA 0.560 55.468 54.840 0.114 0.000 0.760 341 L CB -0.304 41.842 42.059 0.144 0.000 0.910 341 L HN 0.267 nan 8.230 nan 0.000 0.437 342 M N -0.610 119.028 119.600 0.062 0.000 2.117 342 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 342 M C 2.332 178.697 176.300 0.108 0.000 1.065 342 M CA 1.807 57.128 55.300 0.035 0.000 1.114 342 M CB -0.870 31.651 32.600 -0.132 0.000 1.361 342 M HN 0.246 nan 8.290 nan 0.000 0.408 343 L N 0.353 121.615 121.223 0.064 0.000 2.034 343 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 343 L C 2.167 179.074 176.870 0.062 0.000 1.074 343 L CA 1.757 56.632 54.840 0.058 0.000 0.748 343 L CB -0.484 41.599 42.059 0.040 0.000 0.905 343 L HN 0.257 nan 8.230 nan 0.000 0.439 344 E N -0.705 119.527 120.200 0.053 0.000 2.208 344 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 344 E C 1.032 177.631 176.600 -0.001 0.000 0.988 344 E CA 1.202 57.618 56.400 0.027 0.000 0.828 344 E CB 0.058 29.773 29.700 0.026 0.000 0.763 344 E HN 0.564 nan 8.360 nan 0.000 0.478 345 D N -1.315 119.093 120.400 0.013 0.000 2.423 345 D HA 0.058 4.698 4.640 -0.000 0.000 0.212 345 D C 0.829 176.943 176.300 -0.310 0.000 1.060 345 D CA 0.435 54.356 54.000 -0.131 0.000 0.872 345 D CB 0.251 40.971 40.800 -0.134 0.000 1.012 345 D HN 0.117 nan 8.370 nan 0.000 0.503 346 F N -0.332 119.591 119.950 -0.045 0.000 2.789 346 F HA 0.290 4.817 4.527 -0.000 0.000 0.320 346 F C 1.610 177.388 175.800 -0.035 0.000 1.079 346 F CA 0.163 58.136 58.000 -0.045 0.000 1.205 346 F CB 1.006 39.972 39.000 -0.056 0.000 1.046 346 F HN -0.002 nan 8.300 nan 0.000 0.586 347 G N 1.908 110.781 108.800 0.123 0.000 2.147 347 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 347 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 347 G C -0.054 174.886 174.900 0.067 0.000 1.005 347 G CA 0.025 45.167 45.100 0.070 0.000 0.713 347 G HN 0.305 nan 8.290 nan 0.000 0.515 348 I N 0.619 121.234 120.570 0.074 0.000 2.355 348 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 348 I C 0.316 176.434 176.117 0.001 0.000 0.999 348 I CA -0.676 60.638 61.300 0.023 0.000 1.163 348 I CB 1.745 39.735 38.000 -0.016 0.000 1.316 348 I HN 0.205 nan 8.210 nan 0.000 0.454 349 E N 8.133 128.337 120.200 0.006 0.000 2.167 349 E HA 0.456 4.806 4.350 -0.000 0.000 0.284 349 E C -0.968 175.625 176.600 -0.012 0.000 1.016 349 E CA -0.593 55.811 56.400 0.006 0.000 0.817 349 E CB 1.084 30.804 29.700 0.033 0.000 1.080 349 E HN 0.608 nan 8.360 nan 0.000 0.397 350 I N 0.855 121.401 120.570 -0.040 0.000 2.648 350 I HA 0.671 4.841 4.170 -0.000 0.000 0.304 350 I C 0.380 176.513 176.117 0.027 0.000 1.009 350 I CA -1.154 60.120 61.300 -0.043 0.000 1.114 350 I CB 1.872 39.770 38.000 -0.169 0.000 1.293 350 I HN 0.457 nan 8.210 nan 0.000 0.449 351 G N 1.845 110.693 108.800 0.080 0.000 2.415 351 G HA2 0.431 4.391 3.960 -0.000 0.000 0.269 351 G HA3 0.431 4.391 3.960 -0.000 0.000 0.269 351 G C -0.328 174.670 174.900 0.162 0.000 1.209 351 G CA -0.286 44.887 45.100 0.122 0.000 0.835 351 G HN 0.788 nan 8.290 nan 0.000 0.534 352 T N 0.130 114.742 114.554 0.096 0.000 2.874 352 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 352 T C 0.593 175.273 174.700 -0.033 0.000 0.994 352 T CA -0.322 61.790 62.100 0.020 0.000 1.015 352 T CB 0.551 69.378 68.868 -0.068 0.000 1.028 352 T HN 0.414 nan 8.240 nan 0.000 0.523 353 S N 1.334 116.998 115.700 -0.060 0.000 2.593 353 S HA 0.669 5.139 4.470 -0.000 0.000 0.297 353 S C -0.982 173.609 174.600 -0.016 0.000 1.112 353 S CA -0.529 57.676 58.200 0.009 0.000 1.043 353 S CB 0.690 63.880 63.200 -0.017 0.000 1.054 353 S HN 0.558 nan 8.310 nan 0.000 0.516 354 F N 1.039 121.067 119.950 0.131 0.000 2.440 354 F HA 0.617 5.144 4.527 -0.000 0.000 0.328 354 F C 1.472 177.304 175.800 0.053 0.000 1.070 354 F CA 0.621 58.659 58.000 0.063 0.000 1.011 354 F CB 0.761 39.766 39.000 0.009 0.000 1.226 354 F HN 0.857 nan 8.300 nan 0.000 0.491 355 G N 1.788 110.690 108.800 0.171 0.000 2.634 355 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.318 355 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.318 355 G C -1.536 173.350 174.900 -0.024 0.000 1.207 355 G CA 0.106 45.230 45.100 0.039 0.000 0.987 355 G HN 0.567 nan 8.290 nan 0.000 0.547 356 P HA 0.178 nan 4.420 nan 0.000 0.244 356 P C 1.120 178.343 177.300 -0.128 0.000 1.211 356 P CA 1.047 64.025 63.100 -0.203 0.000 0.760 356 P CB -0.215 31.217 31.700 -0.447 0.000 0.961 357 L N -2.892 118.297 121.223 -0.056 0.000 3.174 357 L HA 0.242 4.582 4.340 -0.000 0.000 0.283 357 L C 0.708 177.527 176.870 -0.085 0.000 1.187 357 L CA -0.464 54.322 54.840 -0.090 0.000 1.018 357 L CB -0.299 41.689 42.059 -0.118 0.000 1.433 357 L HN -0.073 nan 8.230 nan 0.000 0.593 358 H N 1.228 120.221 119.070 -0.129 0.000 3.145 358 H HA 0.307 4.863 4.556 -0.000 0.000 0.288 358 H C 1.192 176.418 175.328 -0.169 0.000 0.969 358 H CA 1.201 57.152 56.048 -0.161 0.000 1.444 358 H CB 0.433 30.111 29.762 -0.139 0.000 1.500 358 H HN 0.316 nan 8.280 nan 0.000 0.552 359 G N 4.432 112.895 108.800 -0.562 0.000 2.175 359 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 359 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 359 G C 1.165 175.830 174.900 -0.391 0.000 0.982 359 G CA 0.422 45.243 45.100 -0.464 0.000 0.641 359 G HN 0.575 nan 8.290 nan 0.000 0.527 360 K N -0.806 119.378 120.400 -0.360 0.000 2.367 360 K HA 0.453 4.773 4.320 -0.000 0.000 0.198 360 K C 0.602 176.964 176.600 -0.395 0.000 1.132 360 K CA 0.804 56.898 56.287 -0.321 0.000 0.941 360 K CB 1.139 33.518 32.500 -0.202 0.000 1.052 360 K HN 0.426 nan 8.250 nan 0.000 0.507 361 V N 1.729 121.404 119.914 -0.397 0.000 2.709 361 V HA 0.326 4.446 4.120 -0.000 0.000 0.308 361 V C -0.924 175.004 176.094 -0.277 0.000 1.062 361 V CA -1.060 61.043 62.300 -0.328 0.000 0.901 361 V CB 2.407 34.058 31.823 -0.287 0.000 1.003 361 V HN 0.119 nan 8.190 nan 0.000 0.425 362 W N 2.920 124.174 121.300 -0.077 0.000 2.375 362 W HA 0.615 5.275 4.660 0.000 0.000 0.336 362 W C 0.249 176.755 176.519 -0.021 0.000 1.160 362 W CA -0.892 56.418 57.345 -0.057 0.000 1.266 362 W CB 1.354 30.780 29.460 -0.056 0.000 1.195 362 W HN 0.377 nan 8.180 nan 0.000 0.599 363 R N 2.903 123.552 120.500 0.248 0.000 2.371 363 R HA 0.456 4.796 4.340 -0.000 0.000 0.312 363 R C -0.640 175.737 176.300 0.128 0.000 0.980 363 R CA -0.662 55.538 56.100 0.166 0.000 0.867 363 R CB 1.093 31.481 30.300 0.147 0.000 1.163 363 R HN 0.321 nan 8.270 nan 0.000 0.492 364 I N 2.260 122.893 120.570 0.106 0.000 2.328 364 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 364 I C 0.758 176.916 176.117 0.067 0.000 1.012 364 I CA -0.540 60.795 61.300 0.058 0.000 1.195 364 I CB 1.854 39.866 38.000 0.020 0.000 1.350 364 I HN 0.586 nan 8.210 nan 0.000 0.464 365 G N 3.217 112.056 108.800 0.066 0.000 2.389 365 G HA2 0.569 4.529 3.960 -0.000 0.000 0.317 365 G HA3 0.569 4.529 3.960 -0.000 0.000 0.317 365 G C -0.214 174.726 174.900 0.067 0.000 1.137 365 G CA -0.323 44.825 45.100 0.080 0.000 0.870 365 G HN 0.567 nan 8.290 nan 0.000 0.496 366 T N -0.220 114.389 114.554 0.092 0.000 3.141 366 T HA 0.615 4.965 4.350 -0.000 0.000 0.377 366 T C -0.054 174.725 174.700 0.132 0.000 1.258 366 T CA -0.593 61.552 62.100 0.075 0.000 1.263 366 T CB 0.077 68.990 68.868 0.075 0.000 1.066 366 T HN 0.401 nan 8.240 nan 0.000 0.546 367 M N 1.680 121.356 119.600 0.127 0.000 2.591 367 M HA 0.674 5.154 4.480 -0.000 0.000 0.306 367 M C 1.314 177.738 176.300 0.206 0.000 1.190 367 M CA -0.644 54.816 55.300 0.266 0.000 0.889 367 M CB 1.855 34.578 32.600 0.206 0.000 1.728 367 M HN 0.686 nan 8.290 nan 0.000 0.458 368 G N 1.059 110.090 108.800 0.385 0.000 2.702 368 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.342 368 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.342 368 G C 0.534 175.513 174.900 0.132 0.000 1.258 368 G CA 1.599 46.846 45.100 0.245 0.000 0.990 368 G HN 0.871 nan 8.290 nan 0.000 0.548 369 Y N 2.641 122.955 120.300 0.023 0.000 2.224 369 Y HA -0.033 4.517 4.550 -0.000 0.000 0.289 369 Y C 2.730 178.603 175.900 -0.046 0.000 1.146 369 Y CA 2.400 60.494 58.100 -0.011 0.000 1.182 369 Y CB -0.250 38.211 38.460 0.001 0.000 0.983 369 Y HN 0.363 nan 8.280 nan 0.000 0.524 370 N N 0.287 118.953 118.700 -0.058 0.000 2.398 370 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 370 N C 0.234 175.627 175.510 -0.195 0.000 1.122 370 N CA 0.776 53.733 53.050 -0.155 0.000 0.866 370 N CB -0.222 38.244 38.487 -0.035 0.000 0.970 370 N HN 0.262 nan 8.380 nan 0.000 0.462 371 A N 1.366 124.060 122.820 -0.210 0.000 3.026 371 A HA 0.219 4.539 4.320 -0.000 0.000 0.272 371 A C 0.322 177.640 177.584 -0.443 0.000 1.782 371 A CA -0.103 51.770 52.037 -0.274 0.000 1.451 371 A CB -0.456 18.251 19.000 -0.488 0.000 1.081 371 A HN 0.093 nan 8.150 nan 0.000 0.611 372 R N -0.073 120.037 120.500 -0.650 0.000 2.867 372 R HA 0.364 4.704 4.340 -0.000 0.000 0.268 372 R C 0.687 176.427 176.300 -0.933 0.000 1.014 372 R CA -0.782 54.803 56.100 -0.858 0.000 0.946 372 R CB 1.427 31.440 30.300 -0.479 0.000 1.208 372 R HN 0.443 nan 8.270 nan 0.000 0.477 373 K N 1.147 121.129 120.400 -0.697 0.000 2.026 373 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 373 K C 1.244 177.673 176.600 -0.284 0.000 1.048 373 K CA 2.383 58.430 56.287 -0.400 0.000 0.929 373 K CB -0.063 32.102 32.500 -0.559 0.000 0.713 373 K HN 0.666 nan 8.250 nan 0.000 0.439 374 D N 0.286 120.526 120.400 -0.267 0.000 2.178 374 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 374 D C 1.875 178.079 176.300 -0.160 0.000 0.974 374 D CA 1.025 54.912 54.000 -0.188 0.000 0.841 374 D CB -0.797 39.911 40.800 -0.153 0.000 0.953 374 D HN 0.312 nan 8.370 nan 0.000 0.478 375 C N 0.532 119.718 119.300 -0.189 0.000 2.446 375 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 375 C C 3.105 178.026 174.990 -0.114 0.000 1.275 375 C CA 0.181 59.110 59.018 -0.147 0.000 1.727 375 C CB -0.851 26.786 27.740 -0.171 0.000 2.010 375 C HN 0.216 nan 8.230 nan 0.000 0.486 376 V N 0.407 120.257 119.914 -0.107 0.000 2.295 376 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 376 V C 2.489 178.540 176.094 -0.072 0.000 1.049 376 V CA 2.015 64.288 62.300 -0.045 0.000 1.024 376 V CB -0.569 31.298 31.823 0.073 0.000 0.648 376 V HN 0.401 nan 8.190 nan 0.000 0.447 377 M N 0.096 119.635 119.600 -0.103 0.000 2.117 377 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 377 M C 2.154 178.371 176.300 -0.140 0.000 1.065 377 M CA 1.999 57.198 55.300 -0.168 0.000 1.114 377 M CB -1.091 31.374 32.600 -0.226 0.000 1.361 377 M HN 0.385 nan 8.290 nan 0.000 0.408 378 T N -0.800 113.690 114.554 -0.108 0.000 2.857 378 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 378 T C 1.720 176.352 174.700 -0.113 0.000 1.048 378 T CA 1.812 63.864 62.100 -0.079 0.000 1.139 378 T CB -0.416 68.424 68.868 -0.047 0.000 0.874 378 T HN 0.396 nan 8.240 nan 0.000 0.455 379 T N 2.407 116.888 114.554 -0.122 0.000 2.812 379 T HA 0.120 4.470 4.350 -0.000 0.000 0.264 379 T C 2.008 176.599 174.700 -0.182 0.000 1.042 379 T CA 0.724 62.732 62.100 -0.154 0.000 1.140 379 T CB -0.393 68.404 68.868 -0.119 0.000 0.870 379 T HN 0.219 nan 8.240 nan 0.000 0.445 380 L N 1.590 122.726 121.223 -0.145 0.000 2.017 380 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 380 L C 2.966 179.752 176.870 -0.140 0.000 1.073 380 L CA 1.533 56.293 54.840 -0.133 0.000 0.745 380 L CB -0.706 41.286 42.059 -0.113 0.000 0.894 380 L HN 0.379 nan 8.230 nan 0.000 0.432 381 S N -0.172 115.444 115.700 -0.140 0.000 2.402 381 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 381 S C 2.105 176.586 174.600 -0.199 0.000 1.021 381 S CA 0.782 58.915 58.200 -0.112 0.000 0.974 381 S CB -0.407 62.756 63.200 -0.061 0.000 0.800 381 S HN 0.351 nan 8.310 nan 0.000 0.484 382 A N 2.027 124.639 122.820 -0.347 0.000 1.872 382 A HA 0.225 4.545 4.320 -0.000 0.000 0.214 382 A C 2.270 179.468 177.584 -0.643 0.000 1.187 382 A CA 1.122 52.680 52.037 -0.799 0.000 0.614 382 A CB -0.881 17.576 19.000 -0.905 0.000 0.826 382 A HN 0.496 nan 8.150 nan 0.000 0.442 383 L N -0.479 120.497 121.223 -0.411 0.000 2.012 383 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 383 L C 2.627 179.378 176.870 -0.199 0.000 1.073 383 L CA 2.493 57.134 54.840 -0.332 0.000 0.748 383 L CB -0.473 41.410 42.059 -0.293 0.000 0.891 383 L HN 0.676 nan 8.230 nan 0.000 0.431 384 E N -0.361 119.765 120.200 -0.124 0.000 2.058 384 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 384 E C 2.088 178.693 176.600 0.008 0.000 0.997 384 E CA 1.410 57.802 56.400 -0.013 0.000 0.801 384 E CB -0.059 29.644 29.700 0.005 0.000 0.746 384 E HN 0.563 nan 8.360 nan 0.000 0.450 385 A N 0.351 123.143 122.820 -0.047 0.000 1.908 385 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 385 A C 2.417 180.049 177.584 0.080 0.000 1.181 385 A CA 1.646 53.698 52.037 0.026 0.000 0.627 385 A CB -0.723 18.304 19.000 0.045 0.000 0.818 385 A HN 0.244 nan 8.150 nan 0.000 0.445 386 V N 0.063 119.972 119.914 -0.008 0.000 2.358 386 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 386 V C 2.547 178.734 176.094 0.155 0.000 1.047 386 V CA 1.871 64.223 62.300 0.086 0.000 1.035 386 V CB -0.734 31.065 31.823 -0.040 0.000 0.658 386 V HN 0.565 nan 8.190 nan 0.000 0.452 387 L N 0.125 121.414 121.223 0.110 0.000 2.056 387 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 387 L C 2.438 179.460 176.870 0.253 0.000 1.078 387 L CA 1.442 56.401 54.840 0.198 0.000 0.749 387 L CB -0.768 41.452 42.059 0.268 0.000 0.901 387 L HN 0.365 nan 8.230 nan 0.000 0.433 388 N N -0.446 118.380 118.700 0.210 0.000 2.166 388 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 388 N C 1.703 177.328 175.510 0.192 0.000 1.019 388 N CA 1.234 54.388 53.050 0.173 0.000 0.856 388 N CB -0.472 38.095 38.487 0.133 0.000 0.993 388 N HN 0.384 nan 8.380 nan 0.000 0.426 389 Y N 0.326 120.678 120.300 0.087 0.000 2.293 389 Y HA -0.049 4.501 4.550 -0.000 0.000 0.291 389 Y C 1.086 177.032 175.900 0.078 0.000 1.137 389 Y CA 0.815 58.962 58.100 0.078 0.000 1.202 389 Y CB 0.138 38.649 38.460 0.085 0.000 0.990 389 Y HN -0.078 nan 8.280 nan 0.000 0.537 390 L N 1.358 122.617 121.223 0.060 0.000 2.653 390 L HA 0.123 4.463 4.340 -0.000 0.000 0.232 390 L C 0.167 177.065 176.870 0.046 0.000 1.169 390 L CA 0.470 55.305 54.840 -0.009 0.000 0.951 390 L CB -0.761 41.340 42.059 0.070 0.000 1.181 390 L HN 0.092 nan 8.230 nan 0.000 0.460 391 K N -0.697 119.743 120.400 0.066 0.000 3.181 391 K HA -0.251 4.069 4.320 -0.000 0.000 0.269 391 K C -0.216 176.482 176.600 0.164 0.000 1.097 391 K CA 0.329 56.663 56.287 0.078 0.000 0.783 391 K CB -1.910 30.607 32.500 0.028 0.000 1.267 391 K HN 0.138 nan 8.250 nan 0.000 0.484 392 F N 1.790 121.761 119.950 0.035 0.000 2.325 392 F HA 0.367 4.894 4.527 -0.000 0.000 0.369 392 F C -2.331 173.493 175.800 0.041 0.000 1.095 392 F CA -2.549 55.476 58.000 0.042 0.000 1.082 392 F CB 1.035 40.072 39.000 0.062 0.000 1.289 392 F HN -0.163 nan 8.300 nan 0.000 0.462 393 P HA 0.149 nan 4.420 nan 0.000 0.264 393 P C -0.918 176.047 177.300 -0.558 0.000 1.193 393 P CA 0.329 63.205 63.100 -0.373 0.000 0.763 393 P CB 0.660 32.196 31.700 -0.275 0.000 0.810 394 T N -1.151 113.246 114.554 -0.263 0.000 2.909 394 T HA 0.393 4.743 4.350 -0.000 0.000 0.299 394 T C -0.411 174.243 174.700 -0.076 0.000 1.073 394 T CA -0.857 61.143 62.100 -0.167 0.000 0.999 394 T CB 0.638 69.479 68.868 -0.044 0.000 1.098 394 T HN 0.088 nan 8.240 nan 0.000 0.477 395 T N 2.870 117.396 114.554 -0.046 0.000 2.784 395 T HA 0.105 4.455 4.350 -0.000 0.000 0.291 395 T C 0.427 175.133 174.700 0.011 0.000 0.942 395 T CA -0.075 62.016 62.100 -0.015 0.000 1.161 395 T CB 0.239 69.106 68.868 -0.002 0.000 0.885 395 T HN 0.709 nan 8.240 nan 0.000 0.534 396 Q N 2.156 121.964 119.800 0.014 0.000 2.242 396 Q HA 0.238 4.578 4.340 -0.000 0.000 0.284 396 Q C 1.298 177.328 176.000 0.049 0.000 1.130 396 Q CA 0.974 56.796 55.803 0.032 0.000 0.940 396 Q CB -0.466 28.288 28.738 0.028 0.000 1.146 396 Q HN 1.080 nan 8.270 nan 0.000 0.388 397 G N 2.580 111.422 108.800 0.070 0.000 2.175 397 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.244 397 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.244 397 G C 0.659 175.627 174.900 0.112 0.000 0.982 397 G CA 0.370 45.533 45.100 0.105 0.000 0.641 397 G HN 0.825 nan 8.290 nan 0.000 0.527 398 A N 0.608 123.476 122.820 0.079 0.000 1.855 398 A HA 0.479 4.799 4.320 -0.000 0.000 0.215 398 A C 2.865 180.496 177.584 0.079 0.000 1.191 398 A CA 2.826 54.907 52.037 0.073 0.000 0.613 398 A CB -1.027 18.003 19.000 0.049 0.000 0.829 398 A HN 1.772 nan 8.150 nan 0.000 0.442 399 A N -0.861 121.997 122.820 0.064 0.000 1.908 399 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 399 A C 2.194 179.798 177.584 0.035 0.000 1.181 399 A CA 2.232 54.295 52.037 0.043 0.000 0.627 399 A CB -0.502 18.517 19.000 0.032 0.000 0.818 399 A HN 0.431 nan 8.150 nan 0.000 0.445 400 M N -1.318 118.322 119.600 0.067 0.000 2.156 400 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 400 M C 2.255 178.714 176.300 0.264 0.000 1.067 400 M CA 1.812 57.145 55.300 0.054 0.000 1.131 400 M CB -1.263 31.434 32.600 0.162 0.000 1.368 400 M HN 0.605 nan 8.290 nan 0.000 0.416 401 Q N 0.704 120.701 119.800 0.328 0.000 2.030 401 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 401 Q C 2.016 178.175 176.000 0.265 0.000 0.986 401 Q CA 2.677 58.689 55.803 0.348 0.000 0.843 401 Q CB -0.490 28.367 28.738 0.199 0.000 0.904 401 Q HN 0.452 nan 8.270 nan 0.000 0.420 402 A N 0.176 123.088 122.820 0.153 0.000 1.933 402 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 402 A C 2.276 179.912 177.584 0.087 0.000 1.175 402 A CA 1.917 54.015 52.037 0.102 0.000 0.628 402 A CB -1.158 17.873 19.000 0.051 0.000 0.814 402 A HN 0.543 nan 8.150 nan 0.000 0.444 403 A N -1.222 121.626 122.820 0.046 0.000 1.877 403 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 403 A C 2.083 179.734 177.584 0.112 0.000 1.186 403 A CA 1.342 53.361 52.037 -0.029 0.000 0.620 403 A CB -0.799 18.124 19.000 -0.129 0.000 0.822 403 A HN 0.747 nan 8.150 nan 0.000 0.443 404 W N 0.625 122.033 121.300 0.181 0.000 2.358 404 W HA -0.106 4.554 4.660 -0.000 0.000 0.303 404 W C 1.680 178.288 176.519 0.149 0.000 1.208 404 W CA 1.548 59.014 57.345 0.201 0.000 1.274 404 W CB -0.836 28.698 29.460 0.123 0.000 1.138 404 W HN 0.416 nan 8.180 nan 0.000 0.515 405 D N -1.761 118.834 120.400 0.324 0.000 2.123 405 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 405 D C 2.003 178.390 176.300 0.146 0.000 0.992 405 D CA 1.473 55.590 54.000 0.195 0.000 0.833 405 D CB -0.771 40.117 40.800 0.146 0.000 0.954 405 D HN 0.271 nan 8.370 nan 0.000 0.455 406 H N -0.646 118.432 119.070 0.013 0.000 2.357 406 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 406 H C 1.720 177.004 175.328 -0.073 0.000 1.082 406 H CA 1.148 57.141 56.048 -0.091 0.000 1.342 406 H CB 0.002 29.627 29.762 -0.228 0.000 1.389 406 H HN 0.165 nan 8.280 nan 0.000 0.511 407 Y N 0.536 120.870 120.300 0.057 0.000 2.293 407 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 407 Y C 3.109 179.012 175.900 0.005 0.000 1.137 407 Y CA 1.055 59.162 58.100 0.011 0.000 1.202 407 Y CB -0.394 38.126 38.460 0.100 0.000 0.990 407 Y HN 0.002 nan 8.280 nan 0.000 0.537 408 R N -0.991 119.627 120.500 0.196 0.000 2.062 408 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 408 R C 2.502 178.826 176.300 0.041 0.000 1.128 408 R CA 1.181 57.353 56.100 0.120 0.000 0.960 408 R CB -1.182 29.192 30.300 0.124 0.000 0.855 408 R HN 0.353 nan 8.270 nan 0.000 0.432 409 S N 0.265 115.966 115.700 0.002 0.000 2.368 409 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 409 S C 2.499 177.059 174.600 -0.066 0.000 1.029 409 S CA 1.502 59.683 58.200 -0.030 0.000 0.988 409 S CB -0.390 62.789 63.200 -0.034 0.000 0.838 409 S HN 0.790 nan 8.310 nan 0.000 0.462 410 E N 1.007 121.123 120.200 -0.140 0.000 2.268 410 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 410 E C 1.179 177.743 176.600 -0.059 0.000 0.995 410 E CA 1.337 57.650 56.400 -0.144 0.000 0.836 410 E CB -0.686 28.845 29.700 -0.281 0.000 0.763 410 E HN 0.726 nan 8.360 nan 0.000 0.491 411 R N 0.000 120.486 120.500 -0.024 0.000 2.786 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 411 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 411 R CB 0.000 30.310 30.300 0.017 0.000 0.687 411 R HN 0.000 nan 8.270 nan 0.000 0.535