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 1aqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YcGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPcASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSICSTLP GNKYGAKSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 Q N 0.846 120.618 119.800 -0.047 0.000 2.230 2 Q HA 0.707 5.049 4.340 0.002 0.000 0.253 2 Q C -0.607 175.359 176.000 -0.056 0.000 0.919 2 Q CA -0.275 55.490 55.803 -0.064 0.000 0.908 2 Q CB 1.135 29.851 28.738 -0.038 0.000 1.245 2 Q HN 0.750 nan 8.270 nan 0.000 0.437 3 S N 1.757 117.411 115.700 -0.077 0.000 2.537 3 S HA 0.516 4.988 4.470 0.002 0.000 0.301 3 S C -1.065 173.521 174.600 -0.023 0.000 1.092 3 S CA -0.730 57.444 58.200 -0.044 0.000 1.048 3 S CB 1.785 64.954 63.200 -0.052 0.000 1.053 3 S HN 0.499 nan 8.310 nan 0.000 0.501 4 V N 4.100 124.019 119.914 0.008 0.000 2.328 4 V HA 0.323 4.444 4.120 0.002 0.000 0.278 4 V C -2.264 173.855 176.094 0.042 0.000 1.021 4 V CA -1.899 60.418 62.300 0.028 0.000 0.838 4 V CB 0.666 32.516 31.823 0.045 0.000 0.999 4 V HN 0.679 nan 8.190 nan 0.000 0.447 5 P HA 0.020 nan 4.420 nan 0.000 0.266 5 P C 0.620 177.952 177.300 0.053 0.000 1.195 5 P CA -0.083 63.037 63.100 0.033 0.000 0.768 5 P CB 0.264 31.953 31.700 -0.018 0.000 0.838 6 Y N 1.806 122.147 120.300 0.069 0.000 2.102 6 Y HA -0.254 4.298 4.550 0.002 0.000 0.280 6 Y C 2.196 178.138 175.900 0.070 0.000 1.178 6 Y CA 1.970 60.105 58.100 0.058 0.000 1.146 6 Y CB -1.800 36.688 38.460 0.047 0.000 0.968 6 Y HN 0.382 nan 8.280 nan 0.000 0.504 7 G N 0.783 109.258 108.800 -0.542 0.000 2.442 7 G HA2 -0.217 3.744 3.960 0.002 0.000 0.219 7 G HA3 -0.217 3.744 3.960 0.002 0.000 0.219 7 G C 1.632 176.534 174.900 0.004 0.000 1.141 7 G CA 1.648 46.514 45.100 -0.391 0.000 0.763 7 G HN 0.440 nan 8.290 nan 0.000 0.554 8 V N 1.160 121.121 119.914 0.078 0.000 2.261 8 V HA -0.194 3.928 4.120 0.002 0.000 0.246 8 V C 3.109 179.233 176.094 0.051 0.000 1.047 8 V CA 2.324 64.680 62.300 0.093 0.000 1.015 8 V CB -0.664 31.198 31.823 0.065 0.000 0.642 8 V HN 0.380 nan 8.190 nan 0.000 0.446 9 S N -0.883 114.846 115.700 0.049 0.000 2.383 9 S HA -0.270 4.202 4.470 0.002 0.000 0.227 9 S C 1.980 176.608 174.600 0.047 0.000 1.026 9 S CA 1.593 59.818 58.200 0.041 0.000 0.981 9 S CB -0.349 62.888 63.200 0.061 0.000 0.818 9 S HN 0.664 nan 8.310 nan 0.000 0.472 10 Q N 0.942 120.785 119.800 0.071 0.000 2.135 10 Q HA -0.126 4.216 4.340 0.002 0.000 0.204 10 Q C 1.886 177.907 176.000 0.036 0.000 0.981 10 Q CA 1.485 57.331 55.803 0.072 0.000 0.856 10 Q CB -0.292 28.517 28.738 0.118 0.000 0.902 10 Q HN 0.808 nan 8.270 nan 0.000 0.425 11 I N -3.081 117.505 120.570 0.026 0.000 3.684 11 I HA 0.141 4.312 4.170 0.002 0.000 0.304 11 I C -0.170 175.957 176.117 0.015 0.000 1.278 11 I CA 0.129 61.444 61.300 0.025 0.000 1.272 11 I CB 0.141 38.167 38.000 0.044 0.000 1.029 11 I HN 0.023 nan 8.210 nan 0.000 0.458 12 K N 0.302 120.704 120.400 0.003 0.000 3.291 12 K HA -0.222 4.099 4.320 0.002 0.000 0.290 12 K C 1.274 177.833 176.600 -0.068 0.000 1.235 12 K CA 0.406 56.680 56.287 -0.021 0.000 0.848 12 K CB -1.869 30.628 32.500 -0.006 0.000 1.295 12 K HN 0.622 nan 8.250 nan 0.000 0.497 13 A N 0.532 123.291 122.820 -0.102 0.000 1.908 13 A HA -0.099 4.222 4.320 0.002 0.000 0.218 13 A C -0.607 176.648 177.584 -0.549 0.000 1.181 13 A CA 1.520 53.403 52.037 -0.256 0.000 0.627 13 A CB -0.740 18.150 19.000 -0.183 0.000 0.818 13 A HN 0.277 nan 8.150 nan 0.000 0.445 14 P HA -0.126 nan 4.420 nan 0.000 0.219 14 P C 1.625 178.827 177.300 -0.163 0.000 1.146 14 P CA 1.670 64.576 63.100 -0.323 0.000 0.808 14 P CB -0.072 31.576 31.700 -0.087 0.000 0.779 15 A N -0.540 122.211 122.820 -0.115 0.000 1.902 15 A HA -0.169 4.152 4.320 0.002 0.000 0.217 15 A C 2.144 179.731 177.584 0.005 0.000 1.181 15 A CA 1.441 53.459 52.037 -0.032 0.000 0.623 15 A CB -1.552 17.439 19.000 -0.015 0.000 0.818 15 A HN 0.134 nan 8.150 nan 0.000 0.443 16 L N -1.638 119.575 121.223 -0.016 0.000 2.109 16 L HA -0.152 4.189 4.340 0.002 0.000 0.207 16 L C 2.496 179.481 176.870 0.192 0.000 1.086 16 L CA 1.446 56.356 54.840 0.118 0.000 0.760 16 L CB -0.991 41.125 42.059 0.095 0.000 0.910 16 L HN 0.549 nan 8.230 nan 0.000 0.437 17 H N -0.820 118.291 119.070 0.068 0.000 2.352 17 H HA -0.159 4.398 4.556 0.002 0.000 0.299 17 H C 2.557 177.888 175.328 0.005 0.000 1.097 17 H CA 1.158 57.227 56.048 0.034 0.000 1.311 17 H CB 0.032 29.806 29.762 0.020 0.000 1.377 17 H HN 0.227 nan 8.280 nan 0.000 0.504 18 S N 0.544 116.323 115.700 0.131 0.000 2.400 18 S HA -0.180 4.291 4.470 0.002 0.000 0.232 18 S C 1.904 176.512 174.600 0.013 0.000 1.025 18 S CA 1.227 59.461 58.200 0.057 0.000 0.993 18 S CB -0.124 63.099 63.200 0.038 0.000 0.808 18 S HN 0.499 nan 8.310 nan 0.000 0.478 19 Q N -0.495 119.315 119.800 0.016 0.000 2.432 19 Q HA 0.210 4.551 4.340 0.002 0.000 0.205 19 Q C 1.410 177.240 176.000 -0.283 0.000 0.945 19 Q CA 0.517 56.280 55.803 -0.066 0.000 0.924 19 Q CB 0.199 28.975 28.738 0.064 0.000 1.016 19 Q HN 0.602 nan 8.270 nan 0.000 0.503 20 G N -0.093 108.582 108.800 -0.207 0.000 2.148 20 G HA2 -0.233 3.728 3.960 0.002 0.000 0.203 20 G HA3 -0.233 3.728 3.960 0.002 0.000 0.203 20 G C -0.665 174.047 174.900 -0.313 0.000 0.993 20 G CA -0.549 44.386 45.100 -0.274 0.000 0.661 20 G HN 0.230 nan 8.290 nan 0.000 0.518 21 Y N 0.270 120.578 120.300 0.013 0.000 2.353 21 Y HA 0.495 5.046 4.550 0.002 0.000 0.340 21 Y C 1.427 177.368 175.900 0.067 0.000 0.972 21 Y CA -0.738 57.366 58.100 0.007 0.000 1.157 21 Y CB 1.035 39.481 38.460 -0.023 0.000 1.157 21 Y HN 0.607 nan 8.280 nan 0.000 0.495 22 c N -0.989 117.708 118.600 0.163 0.000 3.626 22 c HA 0.673 5.244 4.570 0.002 0.000 0.276 22 c C 1.307 175.433 174.090 0.060 0.000 1.694 22 c CA -0.302 56.079 56.329 0.086 0.000 1.785 22 c CB -0.173 42.301 42.510 -0.060 0.000 3.152 22 c HN 1.153 nan 8.230 nan 0.000 0.571 23 G N 1.811 110.659 108.800 0.081 0.000 2.131 23 G HA2 -0.169 3.792 3.960 0.002 0.000 0.223 23 G HA3 -0.169 3.792 3.960 0.002 0.000 0.223 23 G C -0.070 174.858 174.900 0.047 0.000 0.990 23 G CA 0.167 45.302 45.100 0.060 0.000 0.671 23 G HN 0.783 nan 8.290 nan 0.000 0.521 24 S N 0.218 115.942 115.700 0.040 0.000 2.552 24 S HA 0.337 4.809 4.470 0.002 0.000 0.289 24 S C 1.149 175.772 174.600 0.038 0.000 1.304 24 S CA 0.708 58.925 58.200 0.029 0.000 1.063 24 S CB 0.278 63.488 63.200 0.017 0.000 0.848 24 S HN 0.891 nan 8.310 nan 0.000 0.499 25 N N -1.396 117.330 118.700 0.043 0.000 2.828 25 N HA -0.154 4.588 4.740 0.002 0.000 0.248 25 N C -0.808 174.739 175.510 0.062 0.000 1.044 25 N CA 0.513 53.594 53.050 0.052 0.000 0.851 25 N CB -1.329 37.181 38.487 0.039 0.000 1.136 25 N HN 0.335 nan 8.380 nan 0.000 0.572 26 V N 0.993 120.948 119.914 0.068 0.000 2.439 26 V HA 0.233 4.354 4.120 0.002 0.000 0.282 26 V C 0.500 176.659 176.094 0.108 0.000 1.039 26 V CA -0.362 61.981 62.300 0.072 0.000 0.913 26 V CB 1.706 33.566 31.823 0.062 0.000 0.983 26 V HN 0.049 nan 8.190 nan 0.000 0.460 27 K N 3.870 124.334 120.400 0.105 0.000 2.253 27 K HA 0.614 4.936 4.320 0.002 0.000 0.277 27 K C -1.115 175.564 176.600 0.132 0.000 1.053 27 K CA -0.398 55.984 56.287 0.158 0.000 0.892 27 K CB 1.709 34.219 32.500 0.017 0.000 1.102 27 K HN 0.462 nan 8.250 nan 0.000 0.469 28 V N 2.369 122.421 119.914 0.230 0.000 2.448 28 V HA 0.452 4.574 4.120 0.002 0.000 0.295 28 V C -0.328 175.921 176.094 0.258 0.000 1.025 28 V CA -1.021 61.386 62.300 0.179 0.000 0.859 28 V CB 1.553 33.458 31.823 0.135 0.000 0.988 28 V HN 0.849 nan 8.190 nan 0.000 0.431 29 A N 4.530 127.471 122.820 0.201 0.000 2.276 29 A HA 0.754 5.076 4.320 0.002 0.000 0.316 29 A C -0.482 177.210 177.584 0.179 0.000 1.229 29 A CA -0.469 51.719 52.037 0.252 0.000 0.851 29 A CB 1.126 20.282 19.000 0.260 0.000 1.165 29 A HN 0.693 nan 8.150 nan 0.000 0.513 30 V N 5.108 125.124 119.914 0.170 0.000 2.304 30 V HA 0.200 4.321 4.120 0.002 0.000 0.269 30 V C -0.092 176.072 176.094 0.117 0.000 1.036 30 V CA 0.048 62.420 62.300 0.121 0.000 0.840 30 V CB 0.279 32.158 31.823 0.093 0.000 1.036 30 V HN 0.712 nan 8.190 nan 0.000 0.466 31 I N 5.230 125.868 120.570 0.114 0.000 2.291 31 I HA 0.463 4.634 4.170 0.002 0.000 0.290 31 I C 0.193 176.376 176.117 0.111 0.000 1.050 31 I CA 0.468 61.832 61.300 0.107 0.000 1.245 31 I CB 0.618 38.678 38.000 0.100 0.000 1.405 31 I HN 0.647 nan 8.210 nan 0.000 0.478 32 D N 2.641 123.108 120.400 0.112 0.000 4.359 32 D HA 0.037 4.678 4.640 0.002 0.000 0.344 32 D C 0.457 176.826 176.300 0.114 0.000 1.642 32 D CA -0.036 54.047 54.000 0.139 0.000 0.981 32 D CB 0.871 41.772 40.800 0.169 0.000 1.479 32 D HN 0.300 nan 8.370 nan 0.000 0.647 33 S N 0.125 115.902 115.700 0.128 0.000 2.671 33 S HA 0.508 4.980 4.470 0.002 0.000 0.220 33 S C 0.931 175.558 174.600 0.045 0.000 0.951 33 S CA 1.049 59.300 58.200 0.085 0.000 0.932 33 S CB -0.056 63.201 63.200 0.094 0.000 0.777 33 S HN 1.000 nan 8.310 nan 0.000 0.508 34 G N 0.460 109.281 108.800 0.034 0.000 2.592 34 G HA2 0.026 3.987 3.960 0.002 0.000 0.684 34 G HA3 0.026 3.987 3.960 0.002 0.000 0.684 34 G C -1.165 173.758 174.900 0.039 0.000 1.291 34 G CA -0.593 44.505 45.100 -0.004 0.000 0.891 34 G HN 0.549 nan 8.290 nan 0.000 0.544 35 I N 0.080 120.685 120.570 0.059 0.000 2.569 35 I HA 0.294 4.465 4.170 0.002 0.000 0.290 35 I C -0.938 175.244 176.117 0.108 0.000 1.088 35 I CA -0.800 60.547 61.300 0.079 0.000 1.047 35 I CB 2.202 40.255 38.000 0.088 0.000 1.237 35 I HN 0.556 nan 8.210 nan 0.000 0.421 36 D N 3.725 124.171 120.400 0.076 0.000 2.348 36 D HA 0.030 4.672 4.640 0.002 0.000 0.259 36 D C 1.243 177.592 176.300 0.082 0.000 1.296 36 D CA 0.167 54.218 54.000 0.085 0.000 0.931 36 D CB 0.927 41.773 40.800 0.077 0.000 1.067 36 D HN 0.566 nan 8.370 nan 0.000 0.503 37 S N 1.550 117.301 115.700 0.086 0.000 2.555 37 S HA -0.141 4.330 4.470 0.002 0.000 0.230 37 S C 1.658 176.247 174.600 -0.019 0.000 0.978 37 S CA 0.675 58.871 58.200 -0.006 0.000 0.934 37 S CB -0.265 62.848 63.200 -0.145 0.000 0.766 37 S HN 0.352 nan 8.310 nan 0.000 0.533 38 S N 0.041 115.749 115.700 0.014 0.000 2.558 38 S HA 0.058 4.530 4.470 0.002 0.000 0.217 38 S C 0.676 175.278 174.600 0.002 0.000 0.975 38 S CA -0.455 57.741 58.200 -0.007 0.000 0.912 38 S CB -0.776 62.415 63.200 -0.016 0.000 0.776 38 S HN 0.674 nan 8.310 nan 0.000 0.526 39 H N 3.841 122.879 119.070 -0.054 0.000 2.929 39 H HA 0.181 4.738 4.556 0.002 0.000 0.317 39 H C -1.759 173.540 175.328 -0.049 0.000 1.031 39 H CA -1.169 54.839 56.048 -0.068 0.000 1.466 39 H CB 1.444 31.152 29.762 -0.090 0.000 1.482 39 H HN 0.141 nan 8.280 nan 0.000 0.561 40 P HA -0.091 nan 4.420 nan 0.000 0.225 40 P C 0.677 178.092 177.300 0.192 0.000 1.148 40 P CA 0.933 64.079 63.100 0.076 0.000 0.779 40 P CB 0.416 32.115 31.700 -0.000 0.000 0.780 41 D N -1.090 119.573 120.400 0.439 0.000 2.342 41 D HA 0.186 4.827 4.640 0.002 0.000 0.221 41 D C 0.157 176.488 176.300 0.051 0.000 1.101 41 D CA 0.129 54.264 54.000 0.224 0.000 0.837 41 D CB -0.122 40.859 40.800 0.301 0.000 0.938 41 D HN 0.108 nan 8.370 nan 0.000 0.508 42 L N 0.048 121.296 121.223 0.043 0.000 2.354 42 L HA 0.495 4.837 4.340 0.002 0.000 0.264 42 L C -0.419 176.436 176.870 -0.026 0.000 1.008 42 L CA -1.145 53.676 54.840 -0.030 0.000 0.819 42 L CB 2.165 44.183 42.059 -0.068 0.000 1.339 42 L HN -0.382 nan 8.230 nan 0.000 0.420 43 K N 1.568 121.938 120.400 -0.050 0.000 2.559 43 K HA 0.497 4.818 4.320 0.002 0.000 0.249 43 K C -1.469 175.068 176.600 -0.104 0.000 0.958 43 K CA -0.349 55.894 56.287 -0.073 0.000 0.901 43 K CB 1.487 33.948 32.500 -0.065 0.000 1.124 43 K HN 0.271 nan 8.250 nan 0.000 0.437 44 V N 4.343 124.170 119.914 -0.146 0.000 2.432 44 V HA 0.389 4.510 4.120 0.002 0.000 0.275 44 V C 0.982 176.906 176.094 -0.284 0.000 1.043 44 V CA -0.035 62.152 62.300 -0.188 0.000 0.925 44 V CB 1.127 32.851 31.823 -0.165 0.000 0.985 44 V HN 0.955 nan 8.190 nan 0.000 0.466 45 A N 3.579 126.180 122.820 -0.366 0.000 2.030 45 A HA 0.657 4.978 4.320 0.002 0.000 0.215 45 A C 1.085 178.406 177.584 -0.437 0.000 1.164 45 A CA 1.025 52.805 52.037 -0.429 0.000 0.697 45 A CB 0.012 18.680 19.000 -0.552 0.000 0.827 45 A HN 1.245 nan 8.150 nan 0.000 0.457 46 G N -3.599 104.923 108.800 -0.464 0.000 2.348 46 G HA2 0.597 4.558 3.960 0.002 0.000 0.296 46 G HA3 0.597 4.558 3.960 0.002 0.000 0.296 46 G C -0.194 174.910 174.900 0.339 0.000 1.258 46 G CA 0.149 45.259 45.100 0.016 0.000 0.868 46 G HN 1.728 nan 8.290 nan 0.000 0.488 47 G N -1.951 107.122 108.800 0.455 0.000 2.340 47 G HA2 0.686 4.647 3.960 0.002 0.000 0.282 47 G HA3 0.686 4.647 3.960 0.002 0.000 0.282 47 G C -0.805 173.848 174.900 -0.411 0.000 1.312 47 G CA 0.968 46.065 45.100 -0.005 0.000 0.942 47 G HN 2.527 nan 8.290 nan 0.000 0.495 48 A N -1.248 121.114 122.820 -0.762 0.000 2.604 48 A HA 0.948 5.269 4.320 0.002 0.000 0.295 48 A C -0.449 176.660 177.584 -0.791 0.000 1.067 48 A CA 0.612 52.137 52.037 -0.854 0.000 0.683 48 A CB 1.401 19.641 19.000 -1.266 0.000 1.281 48 A HN 2.184 nan 8.150 nan 0.000 0.407 49 S N -0.175 115.028 115.700 -0.829 0.000 2.472 49 S HA 0.745 5.216 4.470 0.002 0.000 0.303 49 S C -0.824 173.228 174.600 -0.915 0.000 1.099 49 S CA -0.356 57.453 58.200 -0.651 0.000 1.077 49 S CB 0.210 63.125 63.200 -0.474 0.000 1.031 49 S HN 0.620 nan 8.310 nan 0.000 0.487 50 F N 2.886 122.688 119.950 -0.247 0.000 2.683 50 F HA 0.351 4.879 4.527 0.001 0.000 0.306 50 F C 0.078 175.581 175.800 -0.496 0.000 1.102 50 F CA -0.287 57.573 58.000 -0.233 0.000 1.244 50 F CB 0.821 39.783 39.000 -0.064 0.000 1.029 50 F HN 0.277 nan 8.300 nan 0.000 0.545 51 V N 2.689 122.324 119.914 -0.465 0.000 2.385 51 V HA 0.148 4.269 4.120 0.002 0.000 0.269 51 V C -1.478 174.217 176.094 -0.665 0.000 1.043 51 V CA -1.247 60.554 62.300 -0.831 0.000 0.906 51 V CB 1.370 32.906 31.823 -0.479 0.000 0.995 51 V HN -0.030 nan 8.190 nan 0.000 0.467 52 P HA -0.116 nan 4.420 nan 0.000 0.216 52 P C 1.513 178.647 177.300 -0.276 0.000 1.150 52 P CA 1.390 64.244 63.100 -0.410 0.000 0.837 52 P CB 0.219 31.733 31.700 -0.310 0.000 0.786 53 S N -2.185 113.356 115.700 -0.265 0.000 2.575 53 S HA 0.105 4.576 4.470 0.002 0.000 0.215 53 S C 0.530 175.038 174.600 -0.153 0.000 0.966 53 S CA 0.054 58.160 58.200 -0.157 0.000 0.911 53 S CB -0.464 62.681 63.200 -0.092 0.000 0.780 53 S HN 0.132 nan 8.310 nan 0.000 0.514 54 E N 1.671 121.749 120.200 -0.203 0.000 2.731 54 E HA 0.161 4.512 4.350 0.002 0.000 0.248 54 E C -0.070 176.399 176.600 -0.218 0.000 1.084 54 E CA -0.099 56.198 56.400 -0.172 0.000 0.776 54 E CB 1.198 30.810 29.700 -0.147 0.000 1.404 54 E HN 0.489 nan 8.360 nan 0.000 0.395 55 T N -1.069 113.364 114.554 -0.201 0.000 3.113 55 T HA -0.020 4.331 4.350 0.002 0.000 0.256 55 T C 0.762 175.303 174.700 -0.264 0.000 1.131 55 T CA 0.024 61.980 62.100 -0.239 0.000 1.074 55 T CB 0.028 68.783 68.868 -0.188 0.000 0.944 55 T HN 0.045 nan 8.240 nan 0.000 0.516 56 N N 2.556 121.117 118.700 -0.232 0.000 2.437 56 N HA 0.285 5.026 4.740 0.002 0.000 0.259 56 N C -1.994 173.287 175.510 -0.381 0.000 0.983 56 N CA -2.519 50.367 53.050 -0.274 0.000 0.937 56 N CB 2.185 40.589 38.487 -0.139 0.000 1.122 56 N HN 0.003 nan 8.380 nan 0.000 0.499 57 P HA 0.040 nan 4.420 nan 0.000 0.236 57 P C 0.295 177.247 177.300 -0.579 0.000 1.177 57 P CA 0.675 63.359 63.100 -0.693 0.000 0.773 57 P CB 0.010 31.171 31.700 -0.899 0.000 0.878 58 F N -0.345 119.559 119.950 -0.076 0.000 2.732 58 F HA 0.297 4.825 4.527 0.003 0.000 0.303 58 F C 1.083 176.858 175.800 -0.041 0.000 1.110 58 F CA -0.314 57.653 58.000 -0.056 0.000 1.355 58 F CB -0.533 38.434 39.000 -0.056 0.000 1.081 58 F HN -0.103 nan 8.300 nan 0.000 0.565 59 Q N 0.794 120.607 119.800 0.020 0.000 2.333 59 Q HA 0.237 4.578 4.340 0.002 0.000 0.268 59 Q C -1.171 174.827 176.000 -0.003 0.000 1.007 59 Q CA -0.531 55.280 55.803 0.015 0.000 0.810 59 Q CB 2.028 30.759 28.738 -0.010 0.000 1.264 59 Q HN -0.056 nan 8.270 nan 0.000 0.452 60 D N 2.177 122.590 120.400 0.020 0.000 2.460 60 D HA 0.150 4.791 4.640 0.002 0.000 0.232 60 D C 0.047 176.362 176.300 0.024 0.000 1.079 60 D CA -0.337 53.678 54.000 0.025 0.000 0.864 60 D CB 0.687 41.513 40.800 0.044 0.000 1.048 60 D HN 0.352 nan 8.370 nan 0.000 0.523 61 N N 3.017 121.726 118.700 0.015 0.000 2.398 61 N HA -0.070 4.671 4.740 0.002 0.000 0.188 61 N C 0.926 176.450 175.510 0.024 0.000 1.122 61 N CA 0.091 53.149 53.050 0.014 0.000 0.866 61 N CB 0.287 38.776 38.487 0.003 0.000 0.970 61 N HN 0.521 nan 8.380 nan 0.000 0.462 62 N N 0.516 119.239 118.700 0.037 0.000 2.511 62 N HA -0.096 4.645 4.740 0.002 0.000 0.190 62 N C 0.642 176.189 175.510 0.062 0.000 1.037 62 N CA 1.712 54.789 53.050 0.046 0.000 0.895 62 N CB 0.490 39.008 38.487 0.051 0.000 1.149 62 N HN 0.117 nan 8.380 nan 0.000 0.437 63 S N -1.816 113.933 115.700 0.082 0.000 1.644 63 S HA -0.163 4.308 4.470 0.002 0.000 0.248 63 S C 1.125 175.802 174.600 0.128 0.000 1.055 63 S CA 0.632 58.884 58.200 0.088 0.000 1.178 63 S CB -2.218 61.022 63.200 0.067 0.000 1.422 63 S HN 0.572 nan 8.310 nan 0.000 0.544 64 H N 1.881 120.969 119.070 0.031 0.000 2.326 64 H HA 0.055 4.612 4.556 0.002 0.000 0.301 64 H C 2.265 177.634 175.328 0.070 0.000 1.081 64 H CA 2.408 58.479 56.048 0.037 0.000 1.334 64 H CB -0.836 28.935 29.762 0.015 0.000 1.385 64 H HN 0.636 nan 8.280 nan 0.000 0.504 65 G N -0.487 108.418 108.800 0.175 0.000 2.422 65 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 65 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 65 G C 1.777 176.700 174.900 0.038 0.000 1.146 65 G CA 1.263 46.425 45.100 0.102 0.000 0.769 65 G HN 0.412 nan 8.290 nan 0.000 0.547 66 T N -0.288 114.293 114.554 0.046 0.000 2.746 66 T HA -0.117 4.234 4.350 0.002 0.000 0.267 66 T C 2.034 176.713 174.700 -0.036 0.000 1.039 66 T CA 1.228 63.329 62.100 0.001 0.000 1.142 66 T CB -0.366 68.509 68.868 0.012 0.000 0.866 66 T HN 0.385 nan 8.240 nan 0.000 0.444 67 H N 0.664 119.679 119.070 -0.092 0.000 2.326 67 H HA -0.012 4.545 4.556 0.002 0.000 0.301 67 H C 2.280 177.527 175.328 -0.134 0.000 1.081 67 H CA 1.323 57.306 56.048 -0.109 0.000 1.334 67 H CB -0.331 29.370 29.762 -0.101 0.000 1.385 67 H HN 0.153 nan 8.280 nan 0.000 0.504 68 V N 1.272 121.167 119.914 -0.031 0.000 2.295 68 V HA -0.271 3.850 4.120 0.002 0.000 0.246 68 V C 3.043 179.086 176.094 -0.085 0.000 1.049 68 V CA 1.677 63.933 62.300 -0.074 0.000 1.024 68 V CB -1.205 30.556 31.823 -0.103 0.000 0.648 68 V HN 0.563 nan 8.190 nan 0.000 0.447 69 A N 0.422 123.203 122.820 -0.065 0.000 1.908 69 A HA -0.126 4.195 4.320 0.002 0.000 0.218 69 A C 2.402 179.922 177.584 -0.106 0.000 1.181 69 A CA 1.997 54.000 52.037 -0.058 0.000 0.627 69 A CB -1.218 17.761 19.000 -0.036 0.000 0.818 69 A HN 0.554 nan 8.150 nan 0.000 0.445 70 G N -1.402 107.300 108.800 -0.165 0.000 2.432 70 G HA2 -0.113 3.848 3.960 0.002 0.000 0.219 70 G HA3 -0.113 3.848 3.960 0.002 0.000 0.219 70 G C 1.511 176.297 174.900 -0.190 0.000 1.135 70 G CA 1.572 46.554 45.100 -0.196 0.000 0.767 70 G HN 0.438 nan 8.290 nan 0.000 0.550 71 T N 0.743 115.160 114.554 -0.228 0.000 2.821 71 T HA -0.076 4.275 4.350 0.002 0.000 0.267 71 T C 2.585 177.153 174.700 -0.221 0.000 1.046 71 T CA 1.163 63.094 62.100 -0.280 0.000 1.139 71 T CB -0.120 68.525 68.868 -0.372 0.000 0.871 71 T HN 0.093 nan 8.240 nan 0.000 0.454 72 V N 0.929 120.758 119.914 -0.141 0.000 2.270 72 V HA 0.078 4.199 4.120 0.002 0.000 0.245 72 V C 1.988 178.051 176.094 -0.052 0.000 1.043 72 V CA 1.650 63.904 62.300 -0.075 0.000 1.014 72 V CB -0.547 31.260 31.823 -0.027 0.000 0.645 72 V HN 0.524 nan 8.190 nan 0.000 0.447 73 A N -1.007 121.777 122.820 -0.060 0.000 2.543 73 A HA 0.723 5.044 4.320 0.002 0.000 0.279 73 A C 0.593 178.140 177.584 -0.062 0.000 0.917 73 A CA 0.297 52.305 52.037 -0.049 0.000 1.036 73 A CB -0.215 18.771 19.000 -0.024 0.000 1.227 73 A HN 0.491 nan 8.150 nan 0.000 0.503 74 A N 0.537 123.311 122.820 -0.077 0.000 2.565 74 A HA 0.444 4.765 4.320 0.002 0.000 0.237 74 A C 0.449 178.004 177.584 -0.048 0.000 1.053 74 A CA 0.265 52.264 52.037 -0.064 0.000 0.755 74 A CB -0.222 18.746 19.000 -0.054 0.000 0.980 74 A HN 0.637 nan 8.150 nan 0.000 0.506 75 L N 1.614 122.819 121.223 -0.031 0.000 2.467 75 L HA 0.064 4.406 4.340 0.002 0.000 0.270 75 L C 0.872 177.717 176.870 -0.041 0.000 1.205 75 L CA -0.326 54.492 54.840 -0.037 0.000 0.828 75 L CB 0.202 42.251 42.059 -0.017 0.000 1.101 75 L HN 0.812 nan 8.230 nan 0.000 0.479 76 N N 2.170 120.830 118.700 -0.066 0.000 2.469 76 N HA 0.168 4.909 4.740 0.002 0.000 0.239 76 N C -0.831 174.654 175.510 -0.041 0.000 1.053 76 N CA -0.236 52.773 53.050 -0.069 0.000 0.937 76 N CB -0.035 38.383 38.487 -0.115 0.000 1.163 76 N HN 0.715 nan 8.380 nan 0.000 0.509 77 N N -0.151 118.534 118.700 -0.024 0.000 3.662 77 N HA 0.220 4.961 4.740 0.002 0.000 0.343 77 N C -0.318 175.186 175.510 -0.011 0.000 1.583 77 N CA -0.307 52.734 53.050 -0.014 0.000 0.710 77 N CB -0.204 38.281 38.487 -0.003 0.000 2.746 77 N HN 0.083 nan 8.380 nan 0.000 0.577 78 S N -1.246 114.451 115.700 -0.006 0.000 2.568 78 S HA 0.424 4.895 4.470 0.002 0.000 0.232 78 S C 0.435 175.028 174.600 -0.012 0.000 0.975 78 S CA -0.626 57.568 58.200 -0.009 0.000 0.949 78 S CB -1.216 61.980 63.200 -0.007 0.000 0.829 78 S HN 0.590 nan 8.310 nan 0.000 0.479 79 I N -3.719 116.849 120.570 -0.003 0.000 3.108 79 I HA 0.891 5.062 4.170 0.002 0.000 0.312 79 I C 1.041 177.133 176.117 -0.042 0.000 1.095 79 I CA -0.622 60.675 61.300 -0.006 0.000 1.000 79 I CB 1.043 39.078 38.000 0.058 0.000 1.229 79 I HN 0.223 nan 8.210 nan 0.000 0.454 80 G N 1.993 110.685 108.800 -0.179 0.000 2.651 80 G HA2 -0.197 3.764 3.960 0.002 0.000 0.315 80 G HA3 -0.197 3.764 3.960 0.002 0.000 0.315 80 G C 0.177 174.873 174.900 -0.340 0.000 1.258 80 G CA 1.412 46.208 45.100 -0.506 0.000 1.002 80 G HN 1.726 nan 8.290 nan 0.000 0.551 81 V N -2.700 117.125 119.914 -0.147 0.000 3.285 81 V HA 0.932 5.053 4.120 0.002 0.000 0.302 81 V C -0.174 175.903 176.094 -0.029 0.000 1.247 81 V CA -0.231 62.023 62.300 -0.077 0.000 1.035 81 V CB 1.652 33.451 31.823 -0.040 0.000 1.223 81 V HN 1.736 nan 8.190 nan 0.000 0.475 82 L N 0.872 122.082 121.223 -0.022 0.000 2.438 82 L HA 0.909 5.250 4.340 0.002 0.000 0.270 82 L C 0.225 177.088 176.870 -0.012 0.000 0.972 82 L CA 0.394 55.228 54.840 -0.011 0.000 0.831 82 L CB 1.241 43.315 42.059 0.025 0.000 1.273 82 L HN 1.134 nan 8.230 nan 0.000 0.405 83 G N 2.752 111.533 108.800 -0.032 0.000 2.580 83 G HA2 0.422 4.383 3.960 0.002 0.000 0.278 83 G HA3 0.422 4.383 3.960 0.002 0.000 0.278 83 G C 0.715 175.638 174.900 0.038 0.000 1.212 83 G CA -0.176 44.899 45.100 -0.040 0.000 0.939 83 G HN 0.550 nan 8.290 nan 0.000 0.513 84 V N 0.485 120.409 119.914 0.016 0.000 2.427 84 V HA 0.068 4.190 4.120 0.002 0.000 0.248 84 V C 1.853 178.069 176.094 0.204 0.000 1.051 84 V CA 2.152 64.523 62.300 0.119 0.000 1.048 84 V CB -0.486 31.362 31.823 0.042 0.000 0.666 84 V HN 0.858 nan 8.190 nan 0.000 0.456 85 A N -0.062 122.810 122.820 0.088 0.000 3.159 85 A HA 0.560 4.881 4.320 0.002 0.000 0.330 85 A C -1.570 176.005 177.584 -0.016 0.000 1.032 85 A CA -0.887 51.187 52.037 0.061 0.000 0.841 85 A CB 0.442 19.479 19.000 0.061 0.000 1.093 85 A HN 0.276 nan 8.150 nan 0.000 0.478 86 P HA -0.061 nan 4.420 nan 0.000 0.225 86 P C 0.851 178.104 177.300 -0.078 0.000 1.148 86 P CA 1.025 64.059 63.100 -0.111 0.000 0.779 86 P CB -0.052 31.532 31.700 -0.192 0.000 0.780 87 c N -1.118 117.446 118.600 -0.060 0.000 2.855 87 c HA 0.573 5.144 4.570 0.002 0.000 0.279 87 c C 1.525 175.613 174.090 -0.002 0.000 1.270 87 c CA -0.663 55.646 56.329 -0.034 0.000 1.702 87 c CB -1.486 41.008 42.510 -0.028 0.000 1.949 87 c HN 0.209 nan 8.230 nan 0.000 0.618 88 A N 0.956 123.781 122.820 0.009 0.000 2.386 88 A HA 0.473 4.794 4.320 0.002 0.000 0.246 88 A C 0.364 177.976 177.584 0.047 0.000 1.089 88 A CA 0.349 52.411 52.037 0.042 0.000 0.790 88 A CB 0.177 19.209 19.000 0.054 0.000 1.042 88 A HN 0.425 nan 8.150 nan 0.000 0.497 89 S N 0.275 116.033 115.700 0.097 0.000 2.410 89 S HA 0.404 4.875 4.470 0.002 0.000 0.304 89 S C -0.486 174.212 174.600 0.163 0.000 1.095 89 S CA -0.282 57.982 58.200 0.107 0.000 1.089 89 S CB 0.288 63.616 63.200 0.213 0.000 0.968 89 S HN 0.553 nan 8.310 nan 0.000 0.480 90 L N 4.968 126.205 121.223 0.023 0.000 2.289 90 L HA 0.531 4.873 4.340 0.002 0.000 0.285 90 L C -1.543 175.304 176.870 -0.038 0.000 1.049 90 L CA -0.228 54.653 54.840 0.068 0.000 0.804 90 L CB 0.283 42.346 42.059 0.006 0.000 1.195 90 L HN 0.535 nan 8.230 nan 0.000 0.428 91 Y N 3.703 124.085 120.300 0.137 0.000 2.350 91 Y HA 0.672 5.223 4.550 0.002 0.000 0.338 91 Y C 0.247 176.223 175.900 0.127 0.000 0.961 91 Y CA -0.807 57.404 58.100 0.184 0.000 1.100 91 Y CB 1.892 40.530 38.460 0.297 0.000 1.179 91 Y HN 0.696 nan 8.280 nan 0.000 0.454 92 A N 3.514 126.460 122.820 0.210 0.000 2.279 92 A HA 0.616 4.938 4.320 0.002 0.000 0.306 92 A C -0.957 176.594 177.584 -0.055 0.000 1.300 92 A CA -0.516 51.577 52.037 0.092 0.000 0.925 92 A CB -0.126 18.935 19.000 0.100 0.000 1.152 92 A HN 0.536 nan 8.150 nan 0.000 0.544 93 V N 4.404 124.306 119.914 -0.019 0.000 2.275 93 V HA 0.218 4.339 4.120 0.002 0.000 0.272 93 V C 0.358 176.452 176.094 0.001 0.000 1.028 93 V CA -0.496 61.761 62.300 -0.072 0.000 0.810 93 V CB 0.849 32.695 31.823 0.038 0.000 1.043 93 V HN 0.870 nan 8.190 nan 0.000 0.453 94 K N 3.695 124.053 120.400 -0.071 0.000 2.285 94 K HA 0.414 4.735 4.320 0.002 0.000 0.286 94 K C 0.519 177.160 176.600 0.069 0.000 1.072 94 K CA -0.156 56.111 56.287 -0.034 0.000 0.913 94 K CB 1.247 33.658 32.500 -0.149 0.000 1.067 94 K HN 0.584 nan 8.250 nan 0.000 0.479 95 V N 2.650 122.645 119.914 0.135 0.000 3.382 95 V HA 0.317 4.438 4.120 0.002 0.000 0.296 95 V C -0.299 175.988 176.094 0.320 0.000 1.529 95 V CA -0.410 62.044 62.300 0.257 0.000 1.048 95 V CB -0.109 31.851 31.823 0.229 0.000 0.878 95 V HN 0.483 nan 8.190 nan 0.000 0.442 96 L N 1.338 122.681 121.223 0.200 0.000 2.342 96 L HA 0.920 5.262 4.340 0.002 0.000 0.271 96 L C 0.850 177.808 176.870 0.148 0.000 1.008 96 L CA -0.281 54.679 54.840 0.200 0.000 0.818 96 L CB 1.629 43.749 42.059 0.103 0.000 1.296 96 L HN 0.217 nan 8.230 nan 0.000 0.427 97 G N 0.065 108.970 108.800 0.174 0.000 2.525 97 G HA2 0.432 4.393 3.960 0.002 0.000 0.287 97 G HA3 0.432 4.393 3.960 0.002 0.000 0.287 97 G C 0.886 175.820 174.900 0.057 0.000 1.350 97 G CA 0.133 45.291 45.100 0.097 0.000 1.039 97 G HN 0.784 nan 8.290 nan 0.000 0.513 98 A N -0.292 122.549 122.820 0.036 0.000 1.978 98 A HA -0.087 4.235 4.320 0.002 0.000 0.220 98 A C 1.866 179.464 177.584 0.023 0.000 1.170 98 A CA 2.326 54.377 52.037 0.024 0.000 0.636 98 A CB -0.442 18.567 19.000 0.015 0.000 0.810 98 A HN 0.644 nan 8.150 nan 0.000 0.448 99 D N -2.192 118.226 120.400 0.030 0.000 2.349 99 D HA 0.250 4.891 4.640 0.002 0.000 0.224 99 D C 1.177 177.478 176.300 0.001 0.000 1.029 99 D CA 0.948 54.958 54.000 0.017 0.000 0.879 99 D CB -0.651 40.163 40.800 0.023 0.000 0.906 99 D HN 0.816 nan 8.370 nan 0.000 0.528 100 G N -0.095 108.707 108.800 0.003 0.000 2.159 100 G HA2 -0.259 3.702 3.960 0.002 0.000 0.256 100 G HA3 -0.259 3.702 3.960 0.002 0.000 0.256 100 G C 0.328 175.212 174.900 -0.027 0.000 0.977 100 G CA 0.569 45.644 45.100 -0.042 0.000 0.652 100 G HN 0.890 nan 8.290 nan 0.000 0.531 101 S N -0.964 114.749 115.700 0.022 0.000 2.704 101 S HA 0.969 5.440 4.470 0.002 0.000 0.305 101 S C 0.127 174.777 174.600 0.083 0.000 1.107 101 S CA 0.234 58.448 58.200 0.023 0.000 0.993 101 S CB 2.825 66.028 63.200 0.004 0.000 1.110 101 S HN 1.951 nan 8.310 nan 0.000 0.534 102 G N 0.023 108.826 108.800 0.005 0.000 2.632 102 G HA2 0.491 4.452 3.960 0.002 0.000 0.292 102 G HA3 0.491 4.452 3.960 0.002 0.000 0.292 102 G C -1.871 172.781 174.900 -0.415 0.000 1.465 102 G CA -0.810 44.246 45.100 -0.073 0.000 0.824 102 G HN 0.588 nan 8.290 nan 0.000 0.509 103 Q N 0.023 119.138 119.800 -1.141 0.000 2.299 103 Q HA 0.241 4.582 4.340 0.002 0.000 0.246 103 Q C 0.462 176.245 176.000 -0.362 0.000 0.935 103 Q CA -0.618 54.647 55.803 -0.897 0.000 0.887 103 Q CB 1.303 29.197 28.738 -1.408 0.000 1.223 103 Q HN 0.605 nan 8.270 nan 0.000 0.439 104 Y N 1.140 121.243 120.300 -0.327 0.000 2.207 104 Y HA -0.280 4.271 4.550 0.002 0.000 0.287 104 Y C 2.477 178.308 175.900 -0.115 0.000 1.156 104 Y CA 1.776 59.779 58.100 -0.162 0.000 1.182 104 Y CB -0.458 37.930 38.460 -0.120 0.000 0.979 104 Y HN 0.688 nan 8.280 nan 0.000 0.521 105 S N -1.107 114.593 115.700 -0.001 0.000 2.370 105 S HA -0.210 4.262 4.470 0.002 0.000 0.226 105 S C 1.829 176.531 174.600 0.170 0.000 1.033 105 S CA 1.321 59.560 58.200 0.065 0.000 1.011 105 S CB -1.031 62.223 63.200 0.089 0.000 0.852 105 S HN 0.496 nan 8.310 nan 0.000 0.457 106 W N 1.814 123.141 121.300 0.045 0.000 2.355 106 W HA 0.180 4.840 4.660 0.001 0.000 0.309 106 W C 2.260 178.755 176.519 -0.041 0.000 1.206 106 W CA -0.474 56.897 57.345 0.043 0.000 1.284 106 W CB -1.555 27.962 29.460 0.096 0.000 1.145 106 W HN 0.326 nan 8.180 nan 0.000 0.502 107 I N 0.364 121.019 120.570 0.141 0.000 2.163 107 I HA -0.315 3.856 4.170 0.002 0.000 0.243 107 I C 2.370 178.452 176.117 -0.058 0.000 1.085 107 I CA 1.559 62.867 61.300 0.013 0.000 1.347 107 I CB -0.729 37.218 38.000 -0.088 0.000 1.044 107 I HN -0.187 nan 8.210 nan 0.000 0.408 108 I N 0.677 121.208 120.570 -0.066 0.000 2.286 108 I HA -0.264 3.907 4.170 0.002 0.000 0.248 108 I C 2.160 178.194 176.117 -0.138 0.000 1.115 108 I CA 1.095 62.347 61.300 -0.081 0.000 1.392 108 I CB -0.584 37.389 38.000 -0.046 0.000 1.065 108 I HN 0.295 nan 8.210 nan 0.000 0.418 109 N N 1.334 119.914 118.700 -0.201 0.000 2.104 109 N HA -0.134 4.607 4.740 0.002 0.000 0.190 109 N C 1.933 176.941 175.510 -0.838 0.000 1.024 109 N CA 1.667 54.437 53.050 -0.468 0.000 0.853 109 N CB -0.752 37.450 38.487 -0.475 0.000 1.008 109 N HN 0.426 nan 8.380 nan 0.000 0.424 110 G N 1.096 109.474 108.800 -0.704 0.000 2.418 110 G HA2 -0.160 3.801 3.960 0.002 0.000 0.217 110 G HA3 -0.160 3.801 3.960 0.002 0.000 0.217 110 G C 1.672 176.541 174.900 -0.052 0.000 1.158 110 G CA 0.482 45.350 45.100 -0.387 0.000 0.771 110 G HN 0.279 nan 8.290 nan 0.000 0.545 111 I N 0.480 121.015 120.570 -0.058 0.000 2.179 111 I HA -0.138 4.033 4.170 0.002 0.000 0.242 111 I C 2.766 178.886 176.117 0.004 0.000 1.088 111 I CA 1.072 62.373 61.300 0.001 0.000 1.357 111 I CB -0.191 37.798 38.000 -0.018 0.000 1.051 111 I HN 0.087 nan 8.210 nan 0.000 0.409 112 E N 0.064 120.237 120.200 -0.046 0.000 2.085 112 E HA -0.287 4.065 4.350 0.002 0.000 0.194 112 E C 1.823 178.429 176.600 0.010 0.000 0.994 112 E CA 1.560 57.941 56.400 -0.032 0.000 0.801 112 E CB -0.414 29.259 29.700 -0.046 0.000 0.743 112 E HN 0.620 nan 8.360 nan 0.000 0.453 113 W N 1.542 122.770 121.300 -0.121 0.000 2.335 113 W HA -0.239 4.422 4.660 0.001 0.000 0.311 113 W C 2.437 178.959 176.519 0.004 0.000 1.213 113 W CA 2.624 59.974 57.345 0.010 0.000 1.274 113 W CB -0.337 29.225 29.460 0.171 0.000 1.148 113 W HN 0.066 nan 8.180 nan 0.000 0.498 114 A N 0.238 123.201 122.820 0.239 0.000 1.933 114 A HA -0.188 4.133 4.320 0.002 0.000 0.218 114 A C 1.953 179.434 177.584 -0.171 0.000 1.175 114 A CA 2.018 54.085 52.037 0.050 0.000 0.628 114 A CB -1.009 18.098 19.000 0.178 0.000 0.814 114 A HN 0.418 nan 8.150 nan 0.000 0.444 115 I N -0.221 120.281 120.570 -0.113 0.000 2.179 115 I HA -0.266 3.905 4.170 0.002 0.000 0.242 115 I C 2.930 178.934 176.117 -0.189 0.000 1.088 115 I CA 1.175 62.402 61.300 -0.121 0.000 1.357 115 I CB -0.392 37.563 38.000 -0.075 0.000 1.051 115 I HN 0.326 nan 8.210 nan 0.000 0.409 116 A N 0.566 123.245 122.820 -0.235 0.000 2.019 116 A HA -0.144 4.178 4.320 0.002 0.000 0.219 116 A C 1.860 179.229 177.584 -0.358 0.000 1.164 116 A CA 1.497 53.380 52.037 -0.256 0.000 0.644 116 A CB -0.585 18.277 19.000 -0.230 0.000 0.805 116 A HN 0.479 nan 8.150 nan 0.000 0.449 117 N N 0.128 118.478 118.700 -0.583 0.000 2.322 117 N HA -0.003 4.738 4.740 0.002 0.000 0.194 117 N C -0.710 174.531 175.510 -0.448 0.000 1.126 117 N CA 0.414 53.068 53.050 -0.661 0.000 0.845 117 N CB -0.217 37.495 38.487 -1.292 0.000 0.976 117 N HN 0.597 nan 8.380 nan 0.000 0.475 118 N N 0.587 119.100 118.700 -0.313 0.000 2.738 118 N HA -0.140 4.601 4.740 0.002 0.000 0.249 118 N C -0.590 174.801 175.510 -0.199 0.000 1.047 118 N CA 0.221 53.150 53.050 -0.201 0.000 0.707 118 N CB -0.603 37.797 38.487 -0.144 0.000 0.937 118 N HN 0.174 nan 8.380 nan 0.000 0.545 119 M N 0.365 119.835 119.600 -0.217 0.000 2.243 119 M HA 0.060 4.541 4.480 0.002 0.000 0.341 119 M C 1.340 177.602 176.300 -0.063 0.000 1.130 119 M CA 0.525 55.733 55.300 -0.154 0.000 1.162 119 M CB 0.406 32.953 32.600 -0.089 0.000 1.497 119 M HN 0.118 nan 8.290 nan 0.000 0.456 120 D N 1.001 121.389 120.400 -0.021 0.000 2.216 120 D HA 0.100 4.742 4.640 0.002 0.000 0.208 120 D C 0.030 176.349 176.300 0.031 0.000 0.960 120 D CA 1.043 55.050 54.000 0.012 0.000 0.861 120 D CB 0.687 41.507 40.800 0.032 0.000 0.985 120 D HN 0.292 nan 8.370 nan 0.000 0.493 121 V N 1.451 121.392 119.914 0.044 0.000 2.760 121 V HA 0.400 4.521 4.120 0.002 0.000 0.309 121 V C -0.354 175.781 176.094 0.069 0.000 1.077 121 V CA -0.722 61.614 62.300 0.058 0.000 0.910 121 V CB 2.880 34.744 31.823 0.068 0.000 1.008 121 V HN -0.109 nan 8.190 nan 0.000 0.424 122 I N 3.373 123.983 120.570 0.067 0.000 2.433 122 I HA 0.458 4.630 4.170 0.002 0.000 0.292 122 I C -0.511 175.652 176.117 0.076 0.000 1.001 122 I CA -0.441 60.906 61.300 0.079 0.000 1.119 122 I CB 2.050 40.092 38.000 0.069 0.000 1.289 122 I HN 0.692 nan 8.210 nan 0.000 0.438 123 N N 6.937 125.688 118.700 0.085 0.000 2.407 123 N HA 0.523 5.265 4.740 0.002 0.000 0.277 123 N C -1.306 174.254 175.510 0.082 0.000 0.995 123 N CA -0.442 52.655 53.050 0.078 0.000 0.903 123 N CB 1.137 39.668 38.487 0.072 0.000 1.218 123 N HN 0.478 nan 8.380 nan 0.000 0.487 124 M N 2.401 122.046 119.600 0.075 0.000 2.027 124 M HA 0.232 4.713 4.480 0.002 0.000 0.329 124 M C -0.455 175.897 176.300 0.087 0.000 0.971 124 M CA -0.409 54.936 55.300 0.076 0.000 0.933 124 M CB 1.379 34.012 32.600 0.055 0.000 1.392 124 M HN 0.413 nan 8.290 nan 0.000 0.394 125 S N 4.559 120.333 115.700 0.124 0.000 3.812 125 S HA 0.444 4.915 4.470 0.002 0.000 0.195 125 S C -0.553 174.162 174.600 0.192 0.000 1.460 125 S CA -0.528 57.771 58.200 0.165 0.000 1.052 125 S CB -0.770 62.543 63.200 0.188 0.000 1.385 125 S HN 0.548 nan 8.310 nan 0.000 0.490 126 L N -2.127 119.156 121.223 0.101 0.000 2.600 126 L HA 1.092 5.434 4.340 0.002 0.000 0.257 126 L C -0.444 176.447 176.870 0.035 0.000 1.048 126 L CA -0.840 54.032 54.840 0.052 0.000 0.869 126 L CB 1.015 43.097 42.059 0.039 0.000 1.482 126 L HN 0.111 nan 8.230 nan 0.000 0.408 127 G N -1.606 107.213 108.800 0.032 0.000 2.616 127 G HA2 0.668 4.629 3.960 0.002 0.000 0.294 127 G HA3 0.668 4.629 3.960 0.002 0.000 0.294 127 G C -1.434 173.525 174.900 0.098 0.000 1.489 127 G CA -0.069 45.060 45.100 0.049 0.000 0.836 127 G HN 1.051 nan 8.290 nan 0.000 0.527 128 G N -0.192 108.716 108.800 0.179 0.000 2.605 128 G HA2 0.801 4.762 3.960 0.002 0.000 0.296 128 G HA3 0.801 4.762 3.960 0.002 0.000 0.296 128 G C -1.652 173.393 174.900 0.241 0.000 1.304 128 G CA -1.277 43.961 45.100 0.230 0.000 0.941 128 G HN 0.420 nan 8.290 nan 0.000 0.475 129 P HA 0.065 nan 4.420 nan 0.000 0.236 129 P C 0.469 177.912 177.300 0.239 0.000 1.177 129 P CA 0.382 63.584 63.100 0.171 0.000 0.773 129 P CB 0.450 32.192 31.700 0.070 0.000 0.878 130 S N -1.253 114.506 115.700 0.099 0.000 2.536 130 S HA 0.746 5.217 4.470 0.002 0.000 0.298 130 S C 0.259 174.576 174.600 -0.471 0.000 1.083 130 S CA -0.699 57.388 58.200 -0.188 0.000 0.995 130 S CB 2.089 65.180 63.200 -0.181 0.000 1.058 130 S HN 0.117 nan 8.310 nan 0.000 0.488 131 G N 0.408 108.616 108.800 -0.987 0.000 2.613 131 G HA2 0.741 4.702 3.960 0.002 0.000 0.303 131 G HA3 0.741 4.702 3.960 0.002 0.000 0.303 131 G C -0.580 174.239 174.900 -0.135 0.000 1.312 131 G CA -0.512 44.133 45.100 -0.758 0.000 1.036 131 G HN 1.599 nan 8.290 nan 0.000 0.513 132 S N -2.599 113.145 115.700 0.072 0.000 2.547 132 S HA 0.582 5.053 4.470 0.002 0.000 0.270 132 S C 0.803 175.432 174.600 0.049 0.000 1.150 132 S CA 0.367 58.604 58.200 0.062 0.000 0.850 132 S CB 1.352 64.612 63.200 0.100 0.000 1.118 132 S HN 1.567 nan 8.310 nan 0.000 0.461 133 A N 1.774 124.598 122.820 0.006 0.000 1.933 133 A HA 0.250 4.571 4.320 0.002 0.000 0.218 133 A C 2.256 179.811 177.584 -0.048 0.000 1.175 133 A CA 2.021 54.039 52.037 -0.030 0.000 0.628 133 A CB -1.473 17.513 19.000 -0.023 0.000 0.814 133 A HN 1.627 nan 8.150 nan 0.000 0.444 134 A N -0.768 122.044 122.820 -0.014 0.000 1.930 134 A HA 0.057 4.378 4.320 0.002 0.000 0.217 134 A C 2.101 179.665 177.584 -0.033 0.000 1.175 134 A CA 1.569 53.595 52.037 -0.018 0.000 0.627 134 A CB -0.498 18.507 19.000 0.008 0.000 0.815 134 A HN 0.597 nan 8.150 nan 0.000 0.443 135 L N -0.053 121.169 121.223 -0.002 0.000 2.027 135 L HA -0.076 4.265 4.340 0.002 0.000 0.206 135 L C 2.292 179.098 176.870 -0.107 0.000 1.074 135 L CA 2.517 57.353 54.840 -0.007 0.000 0.745 135 L CB -0.508 41.602 42.059 0.084 0.000 0.898 135 L HN 0.428 nan 8.230 nan 0.000 0.433 136 K N -0.750 119.471 120.400 -0.297 0.000 2.063 136 K HA -0.184 4.137 4.320 0.002 0.000 0.208 136 K C 1.976 178.366 176.600 -0.349 0.000 1.048 136 K CA 1.384 57.241 56.287 -0.716 0.000 0.928 136 K CB -0.232 31.755 32.500 -0.855 0.000 0.713 136 K HN 0.453 nan 8.250 nan 0.000 0.442 137 A N 0.937 123.637 122.820 -0.200 0.000 1.902 137 A HA -0.096 4.225 4.320 0.002 0.000 0.217 137 A C 2.310 179.834 177.584 -0.100 0.000 1.181 137 A CA 1.829 53.790 52.037 -0.127 0.000 0.623 137 A CB -0.783 18.167 19.000 -0.084 0.000 0.818 137 A HN 0.479 nan 8.150 nan 0.000 0.443 138 A N 0.024 122.791 122.820 -0.088 0.000 1.877 138 A HA -0.027 4.295 4.320 0.002 0.000 0.216 138 A C 2.368 179.918 177.584 -0.056 0.000 1.186 138 A CA 2.407 54.407 52.037 -0.062 0.000 0.620 138 A CB -1.336 17.632 19.000 -0.054 0.000 0.822 138 A HN 1.166 nan 8.150 nan 0.000 0.443 139 V N -1.650 118.226 119.914 -0.063 0.000 2.358 139 V HA -0.207 3.915 4.120 0.002 0.000 0.246 139 V C 1.776 177.843 176.094 -0.044 0.000 1.047 139 V CA 2.474 64.755 62.300 -0.031 0.000 1.035 139 V CB -1.043 30.791 31.823 0.020 0.000 0.658 139 V HN 0.381 nan 8.190 nan 0.000 0.452 140 D N 0.652 121.001 120.400 -0.084 0.000 2.144 140 D HA -0.147 4.495 4.640 0.002 0.000 0.199 140 D C 2.122 178.393 176.300 -0.049 0.000 0.984 140 D CA 1.972 55.931 54.000 -0.069 0.000 0.834 140 D CB -0.261 40.482 40.800 -0.096 0.000 0.955 140 D HN 0.638 nan 8.370 nan 0.000 0.465 141 K N 0.616 120.986 120.400 -0.051 0.000 2.057 141 K HA -0.060 4.261 4.320 0.002 0.000 0.206 141 K C 1.982 178.562 176.600 -0.034 0.000 1.050 141 K CA 1.156 57.418 56.287 -0.041 0.000 0.935 141 K CB 0.002 32.475 32.500 -0.043 0.000 0.715 141 K HN 0.016 nan 8.250 nan 0.000 0.439 142 A N 0.790 123.592 122.820 -0.030 0.000 1.877 142 A HA -0.111 4.210 4.320 0.002 0.000 0.216 142 A C 2.242 179.817 177.584 -0.015 0.000 1.186 142 A CA 1.691 53.715 52.037 -0.022 0.000 0.620 142 A CB -0.709 18.285 19.000 -0.011 0.000 0.822 142 A HN 0.175 nan 8.150 nan 0.000 0.443 143 V N -0.164 119.743 119.914 -0.012 0.000 2.343 143 V HA -0.226 3.895 4.120 0.002 0.000 0.247 143 V C 3.007 179.094 176.094 -0.012 0.000 1.051 143 V CA 1.861 64.157 62.300 -0.006 0.000 1.036 143 V CB -1.131 30.691 31.823 -0.002 0.000 0.654 143 V HN 0.612 nan 8.190 nan 0.000 0.451 144 A N -0.872 121.937 122.820 -0.019 0.000 2.070 144 A HA -0.149 4.172 4.320 0.002 0.000 0.220 144 A C 2.287 179.859 177.584 -0.019 0.000 1.159 144 A CA 1.880 53.906 52.037 -0.020 0.000 0.656 144 A CB -0.395 18.590 19.000 -0.024 0.000 0.800 144 A HN 0.497 nan 8.150 nan 0.000 0.453 145 S N -1.643 114.044 115.700 -0.021 0.000 2.575 145 S HA 0.369 4.840 4.470 0.002 0.000 0.215 145 S C 1.284 175.874 174.600 -0.017 0.000 0.966 145 S CA 0.713 58.899 58.200 -0.023 0.000 0.911 145 S CB 0.086 63.267 63.200 -0.033 0.000 0.780 145 S HN 1.556 nan 8.310 nan 0.000 0.514 146 G N 0.975 109.770 108.800 -0.009 0.000 2.132 146 G HA2 -0.220 3.741 3.960 0.002 0.000 0.234 146 G HA3 -0.220 3.741 3.960 0.002 0.000 0.234 146 G C 0.030 174.934 174.900 0.007 0.000 0.989 146 G CA -0.052 45.049 45.100 0.002 0.000 0.676 146 G HN 0.387 nan 8.290 nan 0.000 0.522 147 V N 0.613 120.528 119.914 0.002 0.000 2.567 147 V HA 0.541 4.662 4.120 0.002 0.000 0.289 147 V C 1.003 177.111 176.094 0.023 0.000 1.049 147 V CA -0.732 61.574 62.300 0.010 0.000 0.969 147 V CB 1.916 33.739 31.823 -0.000 0.000 0.995 147 V HN 0.234 nan 8.190 nan 0.000 0.471 148 V N 5.245 125.180 119.914 0.035 0.000 2.432 148 V HA 0.273 4.395 4.120 0.002 0.000 0.271 148 V C 0.007 176.128 176.094 0.044 0.000 1.046 148 V CA -0.235 62.091 62.300 0.044 0.000 0.945 148 V CB 1.324 33.182 31.823 0.057 0.000 0.992 148 V HN 0.593 nan 8.190 nan 0.000 0.471 149 V N 6.270 126.209 119.914 0.042 0.000 2.384 149 V HA 0.510 4.631 4.120 0.002 0.000 0.287 149 V C -0.177 175.946 176.094 0.049 0.000 1.020 149 V CA -0.472 61.855 62.300 0.046 0.000 0.850 149 V CB 1.876 33.724 31.823 0.042 0.000 0.987 149 V HN 0.612 nan 8.190 nan 0.000 0.436 150 V N 3.719 123.666 119.914 0.053 0.000 2.604 150 V HA 0.947 5.068 4.120 0.002 0.000 0.305 150 V C 0.115 176.241 176.094 0.053 0.000 1.043 150 V CA -0.422 61.910 62.300 0.053 0.000 0.888 150 V CB 1.718 33.577 31.823 0.059 0.000 0.995 150 V HN 1.025 nan 8.190 nan 0.000 0.429 151 A N 3.002 125.849 122.820 0.045 0.000 2.498 151 A HA 0.959 5.280 4.320 0.002 0.000 0.298 151 A C -0.228 177.379 177.584 0.037 0.000 1.075 151 A CA -0.335 51.727 52.037 0.042 0.000 0.714 151 A CB 1.686 20.705 19.000 0.032 0.000 1.299 151 A HN 1.464 nan 8.150 nan 0.000 0.407 152 A N 0.371 123.220 122.820 0.049 0.000 2.440 152 A HA 0.556 4.877 4.320 0.002 0.000 0.251 152 A C 1.261 178.855 177.584 0.018 0.000 1.089 152 A CA 0.322 52.391 52.037 0.053 0.000 0.779 152 A CB 0.126 19.176 19.000 0.083 0.000 1.022 152 A HN 2.123 nan 8.150 nan 0.000 0.492 153 A N 2.023 124.848 122.820 0.007 0.000 2.014 153 A HA 0.471 4.793 4.320 0.002 0.000 0.218 153 A C 1.386 178.947 177.584 -0.038 0.000 1.163 153 A CA 1.548 53.561 52.037 -0.041 0.000 0.652 153 A CB -0.701 18.262 19.000 -0.061 0.000 0.808 153 A HN 2.762 nan 8.150 nan 0.000 0.449 154 G N -1.681 107.128 108.800 0.015 0.000 2.406 154 G HA2 0.093 4.054 3.960 0.002 0.000 0.680 154 G HA3 0.093 4.054 3.960 0.002 0.000 0.680 154 G C -0.924 174.026 174.900 0.084 0.000 1.338 154 G CA -0.267 44.849 45.100 0.026 0.000 0.941 154 G HN 0.170 nan 8.290 nan 0.000 0.633 155 N N 0.375 119.129 118.700 0.091 0.000 2.467 155 N HA 0.187 4.928 4.740 0.002 0.000 0.278 155 N C 0.690 176.279 175.510 0.131 0.000 1.306 155 N CA -0.230 52.920 53.050 0.167 0.000 0.905 155 N CB 1.081 39.606 38.487 0.063 0.000 1.236 155 N HN 0.554 nan 8.380 nan 0.000 0.509 156 E N 0.096 120.347 120.200 0.085 0.000 2.474 156 E HA 0.147 4.498 4.350 0.002 0.000 0.194 156 E C 1.394 178.035 176.600 0.068 0.000 1.041 156 E CA -0.055 56.380 56.400 0.058 0.000 0.874 156 E CB 0.262 29.976 29.700 0.022 0.000 0.914 156 E HN 0.416 nan 8.360 nan 0.000 0.498 157 G N 1.789 110.639 108.800 0.083 0.000 2.575 157 G HA2 -0.319 3.642 3.960 0.002 0.000 0.267 157 G HA3 -0.319 3.642 3.960 0.002 0.000 0.267 157 G C 0.303 175.248 174.900 0.075 0.000 1.264 157 G CA 0.430 45.577 45.100 0.078 0.000 0.935 157 G HN 0.363 nan 8.290 nan 0.000 0.568 158 T N -3.074 111.545 114.554 0.108 0.000 2.928 158 T HA 0.658 5.009 4.350 0.002 0.000 0.284 158 T C 0.173 174.937 174.700 0.106 0.000 1.008 158 T CA 0.635 62.824 62.100 0.149 0.000 1.057 158 T CB 1.934 70.940 68.868 0.229 0.000 1.018 158 T HN 1.911 nan 8.240 nan 0.000 0.493 159 S N 1.639 117.406 115.700 0.112 0.000 2.356 159 S HA 0.565 5.036 4.470 0.002 0.000 0.171 159 S C 0.856 175.505 174.600 0.082 0.000 1.399 159 S CA 0.293 58.541 58.200 0.080 0.000 1.225 159 S CB -0.708 62.526 63.200 0.057 0.000 1.271 159 S HN 1.796 nan 8.310 nan 0.000 0.427 160 G N 3.345 112.189 108.800 0.072 0.000 2.601 160 G HA2 -0.335 3.626 3.960 0.002 0.000 0.306 160 G HA3 -0.335 3.626 3.960 0.002 0.000 0.306 160 G C 0.799 175.727 174.900 0.047 0.000 1.172 160 G CA 0.979 46.109 45.100 0.050 0.000 0.966 160 G HN 1.849 nan 8.290 nan 0.000 0.542 161 S N -0.634 115.089 115.700 0.038 0.000 2.730 161 S HA 0.658 5.129 4.470 0.002 0.000 0.244 161 S C 0.553 175.228 174.600 0.124 0.000 1.022 161 S CA 0.973 59.170 58.200 -0.004 0.000 1.014 161 S CB 0.657 63.824 63.200 -0.055 0.000 0.963 161 S HN 1.005 nan 8.310 nan 0.000 0.540 162 S N 1.985 117.782 115.700 0.161 0.000 2.672 162 S HA 0.595 5.066 4.470 0.002 0.000 0.276 162 S C 0.084 174.791 174.600 0.178 0.000 1.207 162 S CA -0.498 57.797 58.200 0.159 0.000 1.002 162 S CB 1.487 64.731 63.200 0.075 0.000 0.998 162 S HN 0.487 nan 8.310 nan 0.000 0.542 163 S N 0.758 116.474 115.700 0.028 0.000 2.548 163 S HA 0.266 4.738 4.470 0.002 0.000 0.277 163 S C 0.912 175.435 174.600 -0.128 0.000 1.315 163 S CA -0.235 57.861 58.200 -0.174 0.000 1.050 163 S CB 0.278 63.351 63.200 -0.211 0.000 0.918 163 S HN 0.834 nan 8.310 nan 0.000 0.497 164 T N 1.381 115.833 114.554 -0.170 0.000 3.132 164 T HA 0.275 4.626 4.350 0.002 0.000 0.274 164 T C 0.094 174.707 174.700 -0.145 0.000 1.011 164 T CA -0.335 61.698 62.100 -0.112 0.000 0.899 164 T CB -0.251 68.586 68.868 -0.052 0.000 1.089 164 T HN 0.340 nan 8.240 nan 0.000 0.543 165 V N 2.366 122.148 119.914 -0.220 0.000 2.572 165 V HA 0.556 4.677 4.120 0.002 0.000 0.291 165 V C 1.385 177.304 176.094 -0.293 0.000 1.039 165 V CA -0.116 62.039 62.300 -0.241 0.000 1.055 165 V CB 0.556 32.206 31.823 -0.287 0.000 0.969 165 V HN 0.628 nan 8.190 nan 0.000 0.482 166 G N 3.422 112.083 108.800 -0.232 0.000 2.532 166 G HA2 0.476 4.437 3.960 0.002 0.000 0.291 166 G HA3 0.476 4.437 3.960 0.002 0.000 0.291 166 G C -1.259 173.403 174.900 -0.397 0.000 1.349 166 G CA -0.445 44.523 45.100 -0.220 0.000 1.038 166 G HN 0.522 nan 8.290 nan 0.000 0.518 167 Y N -0.346 119.885 120.300 -0.116 0.000 2.420 167 Y HA 0.367 4.919 4.550 0.003 0.000 0.334 167 Y C -1.183 174.652 175.900 -0.108 0.000 1.094 167 Y CA -1.957 56.029 58.100 -0.190 0.000 1.126 167 Y CB 2.578 40.939 38.460 -0.165 0.000 1.217 167 Y HN 0.299 nan 8.280 nan 0.000 0.462 168 P HA 0.011 nan 4.420 nan 0.000 0.249 168 P C 0.801 178.069 177.300 -0.053 0.000 1.229 168 P CA 0.809 63.950 63.100 0.068 0.000 0.788 168 P CB 0.152 31.976 31.700 0.206 0.000 1.072 169 A N 1.239 123.993 122.820 -0.110 0.000 2.032 169 A HA -0.204 4.117 4.320 0.002 0.000 0.221 169 A C 2.321 179.786 177.584 -0.199 0.000 1.165 169 A CA 1.521 53.489 52.037 -0.116 0.000 0.645 169 A CB -1.111 17.823 19.000 -0.109 0.000 0.807 169 A HN 0.134 nan 8.150 nan 0.000 0.453 170 K N -1.497 118.648 120.400 -0.424 0.000 2.209 170 K HA -0.095 4.227 4.320 0.002 0.000 0.204 170 K C -0.467 175.980 176.600 -0.256 0.000 1.048 170 K CA 0.368 56.363 56.287 -0.487 0.000 0.940 170 K CB -0.183 31.712 32.500 -1.008 0.000 0.729 170 K HN 0.536 nan 8.250 nan 0.000 0.451 171 Y N 1.055 121.329 120.300 -0.043 0.000 2.526 171 Y HA 0.015 4.566 4.550 0.002 0.000 0.330 171 Y C -1.555 174.338 175.900 -0.011 0.000 1.156 171 Y CA -2.402 55.705 58.100 0.012 0.000 1.419 171 Y CB 0.059 38.551 38.460 0.054 0.000 1.250 171 Y HN 0.067 nan 8.280 nan 0.000 0.540 172 P HA -0.199 nan 4.420 nan 0.000 0.218 172 P C 1.463 178.799 177.300 0.060 0.000 1.148 172 P CA 2.190 65.335 63.100 0.075 0.000 0.822 172 P CB 0.122 31.857 31.700 0.058 0.000 0.784 173 S N -1.889 113.855 115.700 0.073 0.000 2.474 173 S HA -0.019 4.452 4.470 0.002 0.000 0.235 173 S C 0.894 175.524 174.600 0.049 0.000 0.997 173 S CA 0.389 58.615 58.200 0.043 0.000 0.949 173 S CB -1.115 62.097 63.200 0.021 0.000 0.766 173 S HN -0.104 nan 8.310 nan 0.000 0.517 174 V N 1.880 121.838 119.914 0.072 0.000 2.617 174 V HA 0.417 4.538 4.120 0.002 0.000 0.298 174 V C 0.095 176.211 176.094 0.035 0.000 1.048 174 V CA -0.940 61.396 62.300 0.060 0.000 0.964 174 V CB 1.460 33.335 31.823 0.087 0.000 1.004 174 V HN 0.382 nan 8.190 nan 0.000 0.466 175 I N 3.467 124.056 120.570 0.032 0.000 2.312 175 I HA 0.460 4.631 4.170 0.002 0.000 0.291 175 I C 0.569 176.695 176.117 0.014 0.000 1.031 175 I CA 0.005 61.319 61.300 0.022 0.000 1.293 175 I CB 1.143 39.162 38.000 0.033 0.000 1.403 175 I HN 0.694 nan 8.210 nan 0.000 0.484 176 A N 7.192 130.008 122.820 -0.007 0.000 2.289 176 A HA 0.658 4.980 4.320 0.002 0.000 0.298 176 A C -0.395 177.181 177.584 -0.015 0.000 1.208 176 A CA -0.413 51.608 52.037 -0.026 0.000 0.845 176 A CB 0.607 19.565 19.000 -0.070 0.000 1.125 176 A HN 0.481 nan 8.150 nan 0.000 0.517 177 V N 2.821 122.736 119.914 0.002 0.000 2.417 177 V HA 0.667 4.788 4.120 0.002 0.000 0.291 177 V C 0.901 177.003 176.094 0.014 0.000 1.024 177 V CA -0.099 62.212 62.300 0.019 0.000 0.861 177 V CB 1.357 33.208 31.823 0.047 0.000 0.985 177 V HN 1.095 nan 8.190 nan 0.000 0.436 178 G N 2.637 111.437 108.800 0.000 0.000 2.491 178 G HA2 0.749 4.710 3.960 0.002 0.000 0.327 178 G HA3 0.749 4.710 3.960 0.002 0.000 0.327 178 G C -0.600 174.302 174.900 0.003 0.000 1.189 178 G CA -0.371 44.718 45.100 -0.018 0.000 0.956 178 G HN 1.075 nan 8.290 nan 0.000 0.491 179 A N -0.640 122.167 122.820 -0.023 0.000 2.337 179 A HA 0.765 5.087 4.320 0.002 0.000 0.329 179 A C 0.021 177.562 177.584 -0.071 0.000 1.146 179 A CA -0.436 51.599 52.037 -0.005 0.000 0.800 179 A CB 1.348 20.390 19.000 0.070 0.000 1.220 179 A HN 1.820 nan 8.150 nan 0.000 0.472 180 V N -0.001 119.913 119.914 -0.001 0.000 3.019 180 V HA 0.806 4.927 4.120 0.002 0.000 0.317 180 V C -0.282 175.857 176.094 0.075 0.000 1.094 180 V CA -0.700 61.614 62.300 0.024 0.000 1.000 180 V CB 1.641 33.518 31.823 0.091 0.000 1.060 180 V HN 0.962 nan 8.190 nan 0.000 0.443 181 D N 0.881 121.321 120.400 0.067 0.000 2.511 181 D HA 0.276 4.918 4.640 0.002 0.000 0.276 181 D C 1.412 177.760 176.300 0.080 0.000 1.220 181 D CA 0.207 54.261 54.000 0.090 0.000 1.077 181 D CB 0.548 41.361 40.800 0.022 0.000 1.126 181 D HN 0.774 nan 8.370 nan 0.000 0.583 182 S N -1.385 114.233 115.700 -0.136 0.000 2.474 182 S HA -0.144 4.327 4.470 0.002 0.000 0.235 182 S C 1.594 176.146 174.600 -0.080 0.000 0.997 182 S CA 0.918 58.975 58.200 -0.238 0.000 0.949 182 S CB -0.927 61.840 63.200 -0.722 0.000 0.766 182 S HN 0.554 nan 8.310 nan 0.000 0.517 183 S N 1.159 116.827 115.700 -0.054 0.000 2.575 183 S HA 0.226 4.697 4.470 0.002 0.000 0.215 183 S C 0.466 175.072 174.600 0.009 0.000 0.966 183 S CA 0.010 58.196 58.200 -0.023 0.000 0.911 183 S CB -0.538 62.645 63.200 -0.028 0.000 0.780 183 S HN 0.446 nan 8.310 nan 0.000 0.514 184 N N 0.167 118.890 118.700 0.038 0.000 2.925 184 N HA -0.149 4.592 4.740 0.002 0.000 0.244 184 N C -0.297 175.284 175.510 0.118 0.000 1.000 184 N CA 1.304 54.395 53.050 0.068 0.000 0.895 184 N CB -1.436 37.072 38.487 0.036 0.000 1.119 184 N HN 0.712 nan 8.380 nan 0.000 0.569 185 Q N 1.417 121.272 119.800 0.092 0.000 2.259 185 Q HA 0.326 4.667 4.340 0.002 0.000 0.249 185 Q C 0.290 176.347 176.000 0.095 0.000 0.914 185 Q CA -0.446 55.432 55.803 0.125 0.000 0.904 185 Q CB 0.832 29.601 28.738 0.052 0.000 1.213 185 Q HN 0.281 nan 8.270 nan 0.000 0.428 186 R N 2.257 122.807 120.500 0.083 0.000 2.590 186 R HA 0.406 4.747 4.340 0.002 0.000 0.274 186 R C -0.818 175.355 176.300 -0.211 0.000 1.061 186 R CA 0.198 56.184 56.100 -0.191 0.000 1.081 186 R CB 0.316 30.306 30.300 -0.518 0.000 0.984 186 R HN 0.742 nan 8.270 nan 0.000 0.448 187 A N 2.765 125.379 122.820 -0.344 0.000 2.425 187 A HA 0.100 4.421 4.320 0.002 0.000 0.249 187 A C 1.282 178.537 177.584 -0.549 0.000 1.084 187 A CA 0.188 51.886 52.037 -0.564 0.000 0.781 187 A CB 0.549 18.840 19.000 -1.180 0.000 1.019 187 A HN 1.005 nan 8.150 nan 0.000 0.490 188 S N 1.368 116.857 115.700 -0.351 0.000 2.442 188 S HA -0.184 4.287 4.470 0.002 0.000 0.236 188 S C 1.304 175.847 174.600 -0.094 0.000 1.007 188 S CA 1.706 59.814 58.200 -0.152 0.000 0.965 188 S CB -0.753 62.431 63.200 -0.027 0.000 0.773 188 S HN 1.089 nan 8.310 nan 0.000 0.504 189 F N 1.737 121.697 119.950 0.016 0.000 2.512 189 F HA 0.433 4.961 4.527 0.002 0.000 0.296 189 F C 1.065 176.867 175.800 0.005 0.000 1.110 189 F CA -0.365 57.644 58.000 0.014 0.000 1.446 189 F CB -1.130 37.880 39.000 0.016 0.000 1.092 189 F HN 0.104 nan 8.300 nan 0.000 0.554 190 S N 1.546 117.099 115.700 -0.244 0.000 2.544 190 S HA 0.092 4.564 4.470 0.002 0.000 0.290 190 S C 0.541 175.119 174.600 -0.036 0.000 1.276 190 S CA -0.360 57.784 58.200 -0.093 0.000 1.075 190 S CB -0.197 62.851 63.200 -0.253 0.000 0.849 190 S HN 0.397 nan 8.310 nan 0.000 0.494 191 S N 2.746 118.442 115.700 -0.006 0.000 2.566 191 S HA 0.292 4.764 4.470 0.002 0.000 0.280 191 S C 0.079 174.581 174.600 -0.164 0.000 1.343 191 S CA -0.214 57.946 58.200 -0.067 0.000 1.036 191 S CB 0.559 63.714 63.200 -0.075 0.000 0.866 191 S HN 0.834 nan 8.310 nan 0.000 0.526 192 V N -0.663 119.098 119.914 -0.255 0.000 3.001 192 V HA 1.099 5.221 4.120 0.002 0.000 0.314 192 V C 0.128 175.729 176.094 -0.821 0.000 1.099 192 V CA -0.088 61.904 62.300 -0.512 0.000 0.989 192 V CB 1.326 32.866 31.823 -0.471 0.000 1.040 192 V HN 1.210 nan 8.190 nan 0.000 0.434 193 G N 1.960 109.953 108.800 -1.346 0.000 2.350 193 G HA2 0.376 4.337 3.960 0.002 0.000 0.304 193 G HA3 0.376 4.337 3.960 0.002 0.000 0.304 193 G C -2.856 171.519 174.900 -0.876 0.000 1.421 193 G CA 0.093 44.356 45.100 -1.395 0.000 0.934 193 G HN 0.590 nan 8.290 nan 0.000 0.632 194 P HA 0.033 nan 4.420 nan 0.000 0.226 194 P C 0.947 178.148 177.300 -0.166 0.000 1.153 194 P CA 1.141 64.127 63.100 -0.189 0.000 0.777 194 P CB 0.278 31.951 31.700 -0.044 0.000 0.794 195 E N -0.683 119.389 120.200 -0.212 0.000 2.427 195 E HA 0.011 4.363 4.350 0.002 0.000 0.196 195 E C 0.675 177.185 176.600 -0.149 0.000 1.028 195 E CA -0.105 56.200 56.400 -0.160 0.000 0.864 195 E CB -0.607 28.974 29.700 -0.198 0.000 0.813 195 E HN 0.138 nan 8.360 nan 0.000 0.514 196 L N 1.345 122.455 121.223 -0.188 0.000 2.455 196 L HA -0.001 4.340 4.340 0.002 0.000 0.272 196 L C 0.492 177.319 176.870 -0.071 0.000 1.174 196 L CA 0.745 55.502 54.840 -0.138 0.000 0.869 196 L CB 0.639 42.588 42.059 -0.183 0.000 1.130 196 L HN -0.047 nan 8.230 nan 0.000 0.474 197 D N 3.112 123.488 120.400 -0.040 0.000 2.652 197 D HA 0.133 4.775 4.640 0.002 0.000 0.261 197 D C 0.066 176.374 176.300 0.014 0.000 1.024 197 D CA 1.191 55.185 54.000 -0.010 0.000 0.958 197 D CB 0.422 41.219 40.800 -0.005 0.000 1.113 197 D HN 0.397 nan 8.370 nan 0.000 0.471 198 V N -2.083 117.843 119.914 0.019 0.000 3.167 198 V HA 0.662 4.783 4.120 0.002 0.000 0.310 198 V C -0.956 175.163 176.094 0.041 0.000 1.207 198 V CA -0.984 61.339 62.300 0.039 0.000 1.059 198 V CB 2.744 34.591 31.823 0.040 0.000 1.079 198 V HN -0.138 nan 8.190 nan 0.000 0.446 199 M N 1.424 121.059 119.600 0.058 0.000 2.662 199 M HA 0.957 5.438 4.480 0.002 0.000 0.310 199 M C -0.249 176.073 176.300 0.036 0.000 1.204 199 M CA -0.379 54.953 55.300 0.053 0.000 0.891 199 M CB 1.813 34.473 32.600 0.099 0.000 1.732 199 M HN 1.326 nan 8.290 nan 0.000 0.467 200 A N 1.743 124.569 122.820 0.011 0.000 2.609 200 A HA 0.898 5.219 4.320 0.002 0.000 0.291 200 A C -2.909 174.607 177.584 -0.113 0.000 1.096 200 A CA -1.412 50.587 52.037 -0.062 0.000 0.684 200 A CB 1.338 20.318 19.000 -0.033 0.000 1.282 200 A HN 0.495 nan 8.150 nan 0.000 0.412 201 P HA 0.309 nan 4.420 nan 0.000 0.264 201 P C 0.612 177.846 177.300 -0.110 0.000 1.193 201 P CA 0.871 63.843 63.100 -0.215 0.000 0.763 201 P CB 0.751 32.162 31.700 -0.481 0.000 0.810 202 G N 1.712 110.571 108.800 0.099 0.000 4.765 202 G HA2 0.280 4.241 3.960 0.002 0.000 0.276 202 G HA3 0.280 4.241 3.960 0.002 0.000 0.276 202 G C -0.738 174.355 174.900 0.323 0.000 0.986 202 G CA 0.038 45.264 45.100 0.210 0.000 0.755 202 G HN 0.386 nan 8.290 nan 0.000 0.391 203 V N 1.010 121.123 119.914 0.331 0.000 2.448 203 V HA 0.501 4.623 4.120 0.002 0.000 0.295 203 V C 0.519 176.827 176.094 0.357 0.000 1.025 203 V CA -0.444 62.064 62.300 0.347 0.000 0.859 203 V CB 1.309 33.299 31.823 0.279 0.000 0.988 203 V HN 0.449 nan 8.190 nan 0.000 0.431 204 S N 4.437 120.297 115.700 0.265 0.000 3.608 204 S HA -0.127 4.344 4.470 0.002 0.000 0.382 204 S C -0.056 174.730 174.600 0.311 0.000 0.945 204 S CA 0.083 58.431 58.200 0.246 0.000 1.256 204 S CB -1.146 62.185 63.200 0.218 0.000 0.913 204 S HN 0.511 nan 8.310 nan 0.000 0.518 205 I N 1.324 122.049 120.570 0.259 0.000 2.337 205 I HA 0.171 4.343 4.170 0.002 0.000 0.291 205 I C 1.185 177.454 176.117 0.254 0.000 1.046 205 I CA -0.797 60.631 61.300 0.213 0.000 1.324 205 I CB 0.642 38.777 38.000 0.225 0.000 1.409 205 I HN 0.609 nan 8.210 nan 0.000 0.494 206 C N 6.471 125.869 119.300 0.165 0.000 2.576 206 C HA 0.567 5.029 4.460 0.002 0.000 0.401 206 C C 0.808 175.801 174.990 0.005 0.000 1.314 206 C CA 0.345 59.452 59.018 0.148 0.000 1.855 206 C CB -0.129 27.680 27.740 0.114 0.000 2.537 206 C HN 0.953 nan 8.230 nan 0.000 0.578 207 S N 2.532 118.172 115.700 -0.100 0.000 2.752 207 S HA 0.703 5.174 4.470 0.002 0.000 0.284 207 S C -0.366 174.146 174.600 -0.147 0.000 1.189 207 S CA 0.037 58.025 58.200 -0.354 0.000 0.835 207 S CB 1.370 63.992 63.200 -0.964 0.000 1.192 207 S HN 0.975 nan 8.310 nan 0.000 0.506 208 T N 1.295 115.709 114.554 -0.233 0.000 2.918 208 T HA 0.622 4.974 4.350 0.002 0.000 0.302 208 T C -0.188 174.405 174.700 -0.178 0.000 1.045 208 T CA -0.367 61.532 62.100 -0.336 0.000 1.114 208 T CB -0.052 68.408 68.868 -0.679 0.000 0.965 208 T HN 0.474 nan 8.240 nan 0.000 0.540 209 L N 2.255 123.409 121.223 -0.115 0.000 2.371 209 L HA 0.519 4.860 4.340 0.002 0.000 0.262 209 L C -2.562 174.347 176.870 0.065 0.000 1.006 209 L CA -3.052 51.801 54.840 0.022 0.000 0.818 209 L CB 2.557 44.653 42.059 0.061 0.000 1.354 209 L HN 0.402 nan 8.230 nan 0.000 0.415 210 P HA 0.105 nan 4.420 nan 0.000 0.268 210 P C 0.329 177.636 177.300 0.011 0.000 1.208 210 P CA 0.499 63.639 63.100 0.065 0.000 0.777 210 P CB 0.558 32.283 31.700 0.042 0.000 0.875 211 G N 2.167 110.951 108.800 -0.027 0.000 2.212 211 G HA2 -0.283 3.678 3.960 0.002 0.000 0.255 211 G HA3 -0.283 3.678 3.960 0.002 0.000 0.255 211 G C 0.421 175.220 174.900 -0.169 0.000 1.062 211 G CA 0.103 45.156 45.100 -0.078 0.000 0.815 211 G HN 0.743 nan 8.290 nan 0.000 0.497 212 N N -1.462 117.017 118.700 -0.368 0.000 2.725 212 N HA -0.181 4.560 4.740 0.002 0.000 0.251 212 N C 0.329 175.602 175.510 -0.395 0.000 1.031 212 N CA 2.159 54.822 53.050 -0.645 0.000 0.720 212 N CB -0.788 37.471 38.487 -0.380 0.000 0.930 212 N HN 0.991 nan 8.380 nan 0.000 0.543 213 K N -0.213 120.003 120.400 -0.306 0.000 2.346 213 K HA 0.637 4.958 4.320 0.002 0.000 0.238 213 K C -0.949 175.387 176.600 -0.439 0.000 1.039 213 K CA -0.609 55.563 56.287 -0.192 0.000 0.861 213 K CB 1.163 33.640 32.500 -0.039 0.000 1.278 213 K HN 0.110 nan 8.250 nan 0.000 0.460 214 Y N -1.209 119.170 120.300 0.131 0.000 2.534 214 Y HA 0.619 5.170 4.550 0.002 0.000 0.345 214 Y C 0.129 176.092 175.900 0.105 0.000 1.031 214 Y CA -0.865 57.299 58.100 0.106 0.000 1.022 214 Y CB 2.829 41.336 38.460 0.079 0.000 1.292 214 Y HN 0.741 nan 8.280 nan 0.000 0.459 215 G N 0.148 109.111 108.800 0.272 0.000 2.559 215 G HA2 0.659 4.620 3.960 0.002 0.000 0.291 215 G HA3 0.659 4.620 3.960 0.002 0.000 0.291 215 G C -2.015 173.059 174.900 0.291 0.000 1.424 215 G CA -0.493 44.741 45.100 0.224 0.000 0.786 215 G HN 0.770 nan 8.290 nan 0.000 0.485 216 A N -0.061 122.884 122.820 0.209 0.000 2.312 216 A HA 0.903 5.225 4.320 0.002 0.000 0.328 216 A C -0.110 177.514 177.584 0.067 0.000 1.158 216 A CA -0.471 51.697 52.037 0.218 0.000 0.821 216 A CB 1.177 20.279 19.000 0.169 0.000 1.170 216 A HN 0.622 nan 8.150 nan 0.000 0.490 217 K N 0.519 120.911 120.400 -0.014 0.000 2.512 217 K HA 0.658 4.979 4.320 0.002 0.000 0.263 217 K C -1.240 175.345 176.600 -0.025 0.000 0.966 217 K CA -0.608 55.574 56.287 -0.176 0.000 0.851 217 K CB 2.505 34.676 32.500 -0.548 0.000 1.395 217 K HN 0.590 nan 8.250 nan 0.000 0.440 218 S N -0.092 115.579 115.700 -0.049 0.000 2.526 218 S HA 0.911 5.383 4.470 0.002 0.000 0.293 218 S C -0.718 173.786 174.600 -0.162 0.000 1.092 218 S CA -0.645 57.557 58.200 0.003 0.000 0.980 218 S CB 1.938 65.152 63.200 0.024 0.000 1.048 218 S HN 0.898 nan 8.310 nan 0.000 0.483 219 G N 0.461 109.246 108.800 -0.024 0.000 2.350 219 G HA2 0.235 4.196 3.960 0.002 0.000 0.305 219 G HA3 0.235 4.196 3.960 0.002 0.000 0.305 219 G C 0.275 175.324 174.900 0.249 0.000 1.479 219 G CA -0.048 44.999 45.100 -0.087 0.000 0.949 219 G HN 0.729 nan 8.290 nan 0.000 0.651 220 T N -1.839 112.882 114.554 0.278 0.000 3.072 220 T HA 0.048 4.400 4.350 0.002 0.000 0.266 220 T C 2.244 177.034 174.700 0.151 0.000 1.127 220 T CA 2.073 64.302 62.100 0.216 0.000 1.107 220 T CB 0.014 68.982 68.868 0.167 0.000 0.910 220 T HN 0.478 nan 8.240 nan 0.000 0.513 221 S N 1.238 117.022 115.700 0.139 0.000 2.399 221 S HA 0.041 4.512 4.470 0.002 0.000 0.231 221 S C 1.724 176.374 174.600 0.083 0.000 1.022 221 S CA 1.146 59.425 58.200 0.131 0.000 0.983 221 S CB -0.356 62.972 63.200 0.213 0.000 0.803 221 S HN 0.382 nan 8.310 nan 0.000 0.480 222 M N 0.700 120.368 119.600 0.115 0.000 2.388 222 M HA 0.272 4.753 4.480 0.002 0.000 0.265 222 M C 2.058 178.506 176.300 0.246 0.000 1.088 222 M CA 0.546 55.941 55.300 0.158 0.000 1.134 222 M CB -0.707 32.004 32.600 0.185 0.000 1.384 222 M HN 0.279 nan 8.290 nan 0.000 0.447 223 A N -1.055 121.892 122.820 0.212 0.000 1.854 223 A HA -0.117 4.205 4.320 0.002 0.000 0.214 223 A C 2.370 180.077 177.584 0.205 0.000 1.192 223 A CA 1.942 54.098 52.037 0.198 0.000 0.611 223 A CB -1.174 17.898 19.000 0.121 0.000 0.832 223 A HN 0.409 nan 8.150 nan 0.000 0.442 224 S N 0.032 115.816 115.700 0.140 0.000 2.374 224 S HA -0.107 4.365 4.470 0.002 0.000 0.227 224 S C -0.122 174.538 174.600 0.100 0.000 1.037 224 S CA 1.780 60.045 58.200 0.107 0.000 1.024 224 S CB -0.814 62.439 63.200 0.088 0.000 0.861 224 S HN 0.506 nan 8.310 nan 0.000 0.456 225 P HA -0.049 nan 4.420 nan 0.000 0.223 225 P C 0.476 177.770 177.300 -0.010 0.000 1.151 225 P CA 1.260 64.367 63.100 0.012 0.000 0.787 225 P CB -0.288 31.382 31.700 -0.049 0.000 0.788 226 H N -0.435 118.645 119.070 0.017 0.000 2.389 226 H HA -0.058 4.499 4.556 0.002 0.000 0.299 226 H C 1.975 177.319 175.328 0.027 0.000 1.081 226 H CA 1.319 57.375 56.048 0.013 0.000 1.345 226 H CB -0.969 28.794 29.762 0.003 0.000 1.393 226 H HN -0.084 nan 8.280 nan 0.000 0.520 227 V N 0.393 120.401 119.914 0.157 0.000 2.453 227 V HA -0.161 3.961 4.120 0.002 0.000 0.247 227 V C 2.543 178.687 176.094 0.083 0.000 1.048 227 V CA 1.374 63.736 62.300 0.104 0.000 1.049 227 V CB -0.936 30.940 31.823 0.088 0.000 0.672 227 V HN 0.547 nan 8.190 nan 0.000 0.457 228 A N 0.913 123.777 122.820 0.073 0.000 1.933 228 A HA -0.072 4.249 4.320 0.002 0.000 0.218 228 A C 2.399 180.019 177.584 0.060 0.000 1.175 228 A CA 1.936 54.012 52.037 0.064 0.000 0.628 228 A CB -1.141 17.895 19.000 0.059 0.000 0.814 228 A HN 0.514 nan 8.150 nan 0.000 0.444 229 G N -0.590 108.240 108.800 0.050 0.000 2.402 229 G HA2 0.048 4.009 3.960 0.002 0.000 0.216 229 G HA3 0.048 4.009 3.960 0.002 0.000 0.216 229 G C 1.749 176.688 174.900 0.065 0.000 1.162 229 G CA 1.333 46.461 45.100 0.046 0.000 0.777 229 G HN 0.769 nan 8.290 nan 0.000 0.539 230 A N 1.314 124.177 122.820 0.072 0.000 1.908 230 A HA 0.195 4.516 4.320 0.002 0.000 0.218 230 A C 2.823 180.449 177.584 0.069 0.000 1.181 230 A CA 2.413 54.493 52.037 0.072 0.000 0.627 230 A CB -0.858 18.189 19.000 0.078 0.000 0.818 230 A HN 0.803 nan 8.150 nan 0.000 0.445 231 A N -0.261 122.603 122.820 0.074 0.000 1.902 231 A HA 0.158 4.480 4.320 0.002 0.000 0.217 231 A C 2.503 180.128 177.584 0.069 0.000 1.181 231 A CA 2.119 54.204 52.037 0.080 0.000 0.623 231 A CB -0.995 18.052 19.000 0.079 0.000 0.818 231 A HN 1.085 nan 8.150 nan 0.000 0.443 232 A N -0.215 122.643 122.820 0.064 0.000 1.902 232 A HA -0.026 4.296 4.320 0.002 0.000 0.217 232 A C 2.160 179.771 177.584 0.046 0.000 1.181 232 A CA 1.453 53.524 52.037 0.058 0.000 0.623 232 A CB -0.587 18.451 19.000 0.063 0.000 0.818 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 L N -0.653 120.601 121.223 0.051 0.000 2.046 233 L HA -0.185 4.156 4.340 0.002 0.000 0.208 233 L C 2.481 179.322 176.870 -0.048 0.000 1.077 233 L CA 1.286 56.147 54.840 0.035 0.000 0.747 233 L CB -0.597 41.496 42.059 0.058 0.000 0.896 233 L HN 0.367 nan 8.230 nan 0.000 0.432 234 I N -0.155 120.396 120.570 -0.032 0.000 2.208 234 I HA -0.328 3.843 4.170 0.002 0.000 0.245 234 I C 2.386 178.423 176.117 -0.132 0.000 1.097 234 I CA 1.467 62.722 61.300 -0.075 0.000 1.363 234 I CB -0.239 37.797 38.000 0.059 0.000 1.051 234 I HN 0.218 nan 8.210 nan 0.000 0.413 235 L N 0.283 121.483 121.223 -0.038 0.000 2.275 235 L HA -0.151 4.191 4.340 0.002 0.000 0.215 235 L C 2.679 179.511 176.870 -0.064 0.000 1.119 235 L CA 1.293 56.117 54.840 -0.026 0.000 0.790 235 L CB -0.506 41.576 42.059 0.038 0.000 0.919 235 L HN 0.374 nan 8.230 nan 0.000 0.443 236 S N -0.651 115.011 115.700 -0.065 0.000 2.436 236 S HA -0.184 4.287 4.470 0.002 0.000 0.228 236 S C 1.963 176.507 174.600 -0.093 0.000 1.014 236 S CA 0.750 58.940 58.200 -0.016 0.000 0.950 236 S CB -0.072 63.166 63.200 0.064 0.000 0.784 236 S HN 0.375 nan 8.310 nan 0.000 0.504 237 K N 0.710 120.873 120.400 -0.394 0.000 2.098 237 K HA 0.011 4.332 4.320 0.002 0.000 0.203 237 K C 0.148 176.245 176.600 -0.839 0.000 1.051 237 K CA 0.807 56.575 56.287 -0.866 0.000 0.957 237 K CB 0.076 31.711 32.500 -1.440 0.000 0.738 237 K HN 0.466 nan 8.250 nan 0.000 0.447 238 H N 0.583 119.337 119.070 -0.527 0.000 2.423 238 H HA 0.165 4.722 4.556 0.002 0.000 0.237 238 H C -2.158 172.980 175.328 -0.318 0.000 1.391 238 H CA -1.831 53.837 56.048 -0.633 0.000 1.453 238 H CB 1.478 30.254 29.762 -1.643 0.000 1.484 238 H HN 0.229 nan 8.280 nan 0.000 0.505 239 P HA -0.129 nan 4.420 nan 0.000 0.219 239 P C 0.752 178.095 177.300 0.072 0.000 1.146 239 P CA 0.950 64.055 63.100 0.008 0.000 0.808 239 P CB 0.591 32.293 31.700 0.003 0.000 0.779 240 N N -1.826 116.941 118.700 0.112 0.000 2.336 240 N HA -0.009 4.732 4.740 0.002 0.000 0.189 240 N C 0.153 175.832 175.510 0.281 0.000 1.113 240 N CA 0.119 53.267 53.050 0.164 0.000 0.858 240 N CB -0.176 38.395 38.487 0.141 0.000 0.970 240 N HN 0.164 nan 8.380 nan 0.000 0.471 241 W N 2.639 123.962 121.300 0.038 0.000 2.190 241 W HA 0.094 4.756 4.660 0.002 0.000 0.330 241 W C 1.357 177.877 176.519 0.003 0.000 1.299 241 W CA -0.793 56.555 57.345 0.005 0.000 1.215 241 W CB 0.095 29.551 29.460 -0.008 0.000 1.147 241 W HN -0.122 nan 8.180 nan 0.000 0.563 242 T N 0.117 114.758 114.554 0.146 0.000 2.816 242 T HA 0.057 4.408 4.350 0.002 0.000 0.282 242 T C 1.284 176.029 174.700 0.075 0.000 0.993 242 T CA -0.273 61.868 62.100 0.070 0.000 0.994 242 T CB 0.758 69.625 68.868 -0.002 0.000 1.025 242 T HN 0.456 nan 8.240 nan 0.000 0.529 243 N N 0.823 119.554 118.700 0.051 0.000 2.149 243 N HA -0.141 4.601 4.740 0.002 0.000 0.188 243 N C 1.508 177.029 175.510 0.020 0.000 1.019 243 N CA 1.901 54.980 53.050 0.048 0.000 0.857 243 N CB -1.697 36.810 38.487 0.034 0.000 0.997 243 N HN 0.686 nan 8.380 nan 0.000 0.426 244 T N 1.091 115.636 114.554 -0.015 0.000 2.746 244 T HA -0.131 4.220 4.350 0.002 0.000 0.267 244 T C 1.878 176.520 174.700 -0.096 0.000 1.039 244 T CA 1.483 63.554 62.100 -0.048 0.000 1.142 244 T CB -0.266 68.563 68.868 -0.064 0.000 0.866 244 T HN 0.375 nan 8.240 nan 0.000 0.444 245 Q N 0.204 119.911 119.800 -0.155 0.000 2.084 245 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 245 Q C 2.578 178.440 176.000 -0.231 0.000 0.978 245 Q CA 1.028 56.614 55.803 -0.361 0.000 0.844 245 Q CB -0.366 27.957 28.738 -0.691 0.000 0.898 245 Q HN 0.328 nan 8.270 nan 0.000 0.426 246 V N 0.897 120.838 119.914 0.045 0.000 2.295 246 V HA -0.290 3.832 4.120 0.002 0.000 0.246 246 V C 2.347 178.499 176.094 0.096 0.000 1.049 246 V CA 2.072 64.500 62.300 0.213 0.000 1.024 246 V CB -0.581 31.376 31.823 0.222 0.000 0.648 246 V HN 0.334 nan 8.190 nan 0.000 0.447 247 R N -0.215 120.308 120.500 0.040 0.000 2.081 247 R HA -0.182 4.159 4.340 0.002 0.000 0.235 247 R C 2.604 178.903 176.300 -0.002 0.000 1.131 247 R CA 1.934 58.048 56.100 0.023 0.000 0.960 247 R CB -0.465 29.843 30.300 0.012 0.000 0.856 247 R HN 0.467 nan 8.270 nan 0.000 0.436 248 S N -0.411 115.260 115.700 -0.047 0.000 2.368 248 S HA -0.134 4.337 4.470 0.002 0.000 0.225 248 S C 1.969 176.539 174.600 -0.049 0.000 1.030 248 S CA 1.684 59.845 58.200 -0.065 0.000 0.999 248 S CB -0.289 62.839 63.200 -0.119 0.000 0.844 248 S HN 0.475 nan 8.310 nan 0.000 0.459 249 S N 0.507 116.177 115.700 -0.051 0.000 2.368 249 S HA 0.017 4.488 4.470 0.002 0.000 0.225 249 S C 1.827 176.459 174.600 0.054 0.000 1.030 249 S CA 1.240 59.448 58.200 0.013 0.000 0.999 249 S CB -0.500 62.761 63.200 0.103 0.000 0.844 249 S HN 0.559 nan 8.310 nan 0.000 0.459 250 L N 0.881 122.141 121.223 0.063 0.000 2.017 250 L HA -0.090 4.251 4.340 0.002 0.000 0.208 250 L C 2.716 179.610 176.870 0.040 0.000 1.073 250 L CA 1.622 56.498 54.840 0.060 0.000 0.745 250 L CB -0.485 41.613 42.059 0.065 0.000 0.894 250 L HN 0.391 nan 8.230 nan 0.000 0.432 251 E N -0.199 120.017 120.200 0.026 0.000 2.106 251 E HA -0.163 4.188 4.350 0.002 0.000 0.192 251 E C 1.653 178.262 176.600 0.014 0.000 0.984 251 E CA 0.863 57.274 56.400 0.018 0.000 0.806 251 E CB -0.004 29.701 29.700 0.009 0.000 0.750 251 E HN 0.470 nan 8.360 nan 0.000 0.458 252 N N 0.158 118.863 118.700 0.007 0.000 2.494 252 N HA -0.062 4.680 4.740 0.002 0.000 0.182 252 N C 1.156 176.672 175.510 0.011 0.000 1.076 252 N CA 1.133 54.185 53.050 0.002 0.000 0.908 252 N CB 0.358 38.836 38.487 -0.014 0.000 0.967 252 N HN 0.183 nan 8.380 nan 0.000 0.449 253 T N -2.826 111.741 114.554 0.022 0.000 3.252 253 T HA 0.120 4.471 4.350 0.002 0.000 0.286 253 T C 0.601 175.316 174.700 0.025 0.000 1.013 253 T CA -0.585 61.530 62.100 0.026 0.000 0.914 253 T CB -0.454 68.436 68.868 0.038 0.000 1.131 253 T HN 0.058 nan 8.240 nan 0.000 0.529 254 T N 0.457 115.026 114.554 0.024 0.000 2.813 254 T HA 0.346 4.698 4.350 0.002 0.000 0.297 254 T C 0.149 174.858 174.700 0.014 0.000 1.036 254 T CA -0.328 61.786 62.100 0.024 0.000 1.044 254 T CB 0.587 69.472 68.868 0.028 0.000 0.993 254 T HN 0.147 nan 8.240 nan 0.000 0.535 255 T N 2.790 117.351 114.554 0.012 0.000 2.749 255 T HA 0.262 4.613 4.350 0.002 0.000 0.295 255 T C 0.351 175.042 174.700 -0.015 0.000 0.936 255 T CA -0.615 61.483 62.100 -0.002 0.000 1.060 255 T CB 0.298 69.164 68.868 -0.003 0.000 0.904 255 T HN 0.474 nan 8.240 nan 0.000 0.500 256 K N 3.213 123.597 120.400 -0.027 0.000 2.350 256 K HA 0.275 4.596 4.320 0.002 0.000 0.279 256 K C 0.539 177.071 176.600 -0.112 0.000 1.027 256 K CA -0.209 56.049 56.287 -0.049 0.000 0.969 256 K CB 0.776 33.253 32.500 -0.038 0.000 0.954 256 K HN 0.531 nan 8.250 nan 0.000 0.474 257 L N 0.899 121.997 121.223 -0.209 0.000 2.840 257 L HA 0.253 4.594 4.340 0.002 0.000 0.249 257 L C 0.864 177.290 176.870 -0.741 0.000 1.119 257 L CA -0.156 54.417 54.840 -0.444 0.000 0.930 257 L CB 0.906 42.671 42.059 -0.490 0.000 1.295 257 L HN 0.941 nan 8.230 nan 0.000 0.534 258 G N -0.565 107.890 108.800 -0.575 0.000 2.335 258 G HA2 0.018 3.979 3.960 0.002 0.000 0.291 258 G HA3 0.018 3.979 3.960 0.002 0.000 0.291 258 G C -1.989 172.931 174.900 0.034 0.000 1.261 258 G CA -0.682 44.213 45.100 -0.342 0.000 0.871 258 G HN -0.098 nan 8.290 nan 0.000 0.491 259 D N -0.273 120.268 120.400 0.235 0.000 2.443 259 D HA 0.365 5.006 4.640 0.002 0.000 0.239 259 D C 2.008 178.529 176.300 0.368 0.000 1.136 259 D CA 0.922 55.092 54.000 0.283 0.000 0.879 259 D CB 1.236 42.225 40.800 0.314 0.000 1.195 259 D HN 0.559 nan 8.370 nan 0.000 0.443 260 S N 3.014 118.860 115.700 0.244 0.000 2.419 260 S HA -0.247 4.225 4.470 0.002 0.000 0.235 260 S C 1.931 176.642 174.600 0.184 0.000 1.019 260 S CA 0.467 58.783 58.200 0.194 0.000 0.982 260 S CB -0.560 62.711 63.200 0.118 0.000 0.789 260 S HN 0.639 nan 8.310 nan 0.000 0.490 261 F N 1.227 121.199 119.950 0.037 0.000 2.269 261 F HA 0.018 4.546 4.527 0.002 0.000 0.301 261 F C 1.623 177.205 175.800 -0.362 0.000 1.082 261 F CA 1.097 58.992 58.000 -0.175 0.000 1.360 261 F CB -0.119 38.736 39.000 -0.242 0.000 1.041 261 F HN 0.188 nan 8.300 nan 0.000 0.512 262 Y N -3.423 117.003 120.300 0.211 0.000 2.524 262 Y HA 0.089 4.640 4.550 0.002 0.000 0.270 262 Y C 0.945 176.697 175.900 -0.246 0.000 1.094 262 Y CA 0.517 58.596 58.100 -0.034 0.000 1.276 262 Y CB -0.139 38.294 38.460 -0.044 0.000 1.130 262 Y HN -0.034 nan 8.280 nan 0.000 0.536 263 Y N -0.854 119.532 120.300 0.143 0.000 2.527 263 Y HA 0.415 4.966 4.550 0.002 0.000 0.247 263 Y C 1.601 177.519 175.900 0.030 0.000 1.138 263 Y CA -0.103 58.040 58.100 0.072 0.000 1.228 263 Y CB 0.595 39.102 38.460 0.077 0.000 1.252 263 Y HN 0.107 nan 8.280 nan 0.000 0.531 264 G N 1.226 110.114 108.800 0.147 0.000 2.574 264 G HA2 -0.431 3.531 3.960 0.002 0.000 0.286 264 G HA3 -0.431 3.531 3.960 0.002 0.000 0.286 264 G C 0.856 175.815 174.900 0.098 0.000 1.212 264 G CA 0.734 45.880 45.100 0.075 0.000 0.979 264 G HN 0.254 nan 8.290 nan 0.000 0.557 265 K N 1.758 122.198 120.400 0.067 0.000 2.486 265 K HA 0.463 4.784 4.320 0.002 0.000 0.194 265 K C 1.332 177.967 176.600 0.058 0.000 1.033 265 K CA 1.843 58.162 56.287 0.054 0.000 1.004 265 K CB -0.147 32.374 32.500 0.035 0.000 0.798 265 K HN 1.988 nan 8.250 nan 0.000 0.495 266 G N 0.017 108.872 108.800 0.091 0.000 2.396 266 G HA2 -0.160 3.801 3.960 0.002 0.000 0.254 266 G HA3 -0.160 3.801 3.960 0.002 0.000 0.254 266 G C -1.798 173.151 174.900 0.082 0.000 1.248 266 G CA -0.676 44.476 45.100 0.086 0.000 1.033 266 G HN 0.084 nan 8.290 nan 0.000 0.502 267 L N 1.402 122.662 121.223 0.061 0.000 2.331 267 L HA 0.683 5.025 4.340 0.002 0.000 0.278 267 L C 1.178 178.071 176.870 0.038 0.000 1.106 267 L CA -0.517 54.354 54.840 0.052 0.000 0.824 267 L CB 0.452 42.536 42.059 0.043 0.000 1.142 267 L HN 0.820 nan 8.230 nan 0.000 0.443 268 I N 1.959 122.552 120.570 0.039 0.000 2.779 268 I HA 0.326 4.497 4.170 0.002 0.000 0.285 268 I C -0.099 176.039 176.117 0.034 0.000 1.134 268 I CA -0.075 61.248 61.300 0.040 0.000 1.398 268 I CB 0.491 38.520 38.000 0.048 0.000 1.404 268 I HN 0.710 nan 8.210 nan 0.000 0.587 269 N N 4.393 123.114 118.700 0.035 0.000 2.549 269 N HA 0.166 4.907 4.740 0.002 0.000 0.281 269 N C -0.135 175.395 175.510 0.035 0.000 1.084 269 N CA -0.593 52.475 53.050 0.030 0.000 0.862 269 N CB 2.033 40.536 38.487 0.026 0.000 1.333 269 N HN 0.674 nan 8.380 nan 0.000 0.523 270 V N 3.743 123.675 119.914 0.030 0.000 2.667 270 V HA -0.099 4.022 4.120 0.002 0.000 0.252 270 V C 2.183 178.289 176.094 0.021 0.000 1.065 270 V CA 1.957 64.276 62.300 0.031 0.000 1.083 270 V CB -0.232 31.606 31.823 0.026 0.000 0.692 270 V HN 0.771 nan 8.190 nan 0.000 0.468 271 Q N -0.176 119.632 119.800 0.013 0.000 2.050 271 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 271 Q C 2.209 178.226 176.000 0.027 0.000 0.980 271 Q CA 2.169 57.979 55.803 0.012 0.000 0.840 271 Q CB -0.319 28.424 28.738 0.008 0.000 0.898 271 Q HN 0.697 nan 8.270 nan 0.000 0.424 272 A N 0.587 123.427 122.820 0.033 0.000 1.930 272 A HA -0.048 4.274 4.320 0.002 0.000 0.217 272 A C 2.233 179.856 177.584 0.065 0.000 1.175 272 A CA 1.533 53.596 52.037 0.044 0.000 0.627 272 A CB -0.816 18.206 19.000 0.036 0.000 0.815 272 A HN 0.545 nan 8.150 nan 0.000 0.443 273 A N -0.324 122.539 122.820 0.071 0.000 2.015 273 A HA 0.254 4.575 4.320 0.002 0.000 0.219 273 A C 2.307 179.984 177.584 0.156 0.000 1.163 273 A CA 1.672 53.776 52.037 0.111 0.000 0.646 273 A CB -0.698 18.364 19.000 0.104 0.000 0.806 273 A HN 1.012 nan 8.150 nan 0.000 0.448 274 A N -1.575 121.297 122.820 0.087 0.000 2.167 274 A HA 0.242 4.563 4.320 0.002 0.000 0.214 274 A C 0.895 178.559 177.584 0.133 0.000 1.151 274 A CA 0.840 52.907 52.037 0.050 0.000 0.735 274 A CB -0.325 18.625 19.000 -0.084 0.000 0.802 274 A HN 0.648 nan 8.150 nan 0.000 0.467 275 Q N 0.000 119.880 119.800 0.133 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 275 Q CB 0.000 28.865 28.738 0.212 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481