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 2ai0_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE DYYGKSPYFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.345 176.300 0.075 0.000 2.045 1 D CA 0.000 54.031 54.000 0.052 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 V N 1.981 121.952 119.914 0.095 0.000 2.479 2 V HA 0.263 4.383 4.120 0.000 0.000 0.281 2 V C 0.576 176.745 176.094 0.126 0.000 1.031 2 V CA 0.298 62.692 62.300 0.157 0.000 1.038 2 V CB 1.176 33.064 31.823 0.109 0.000 0.981 2 V HN 0.038 nan 8.190 nan 0.000 0.478 3 K N 5.539 126.027 120.400 0.146 0.000 2.375 3 K HA 0.698 5.018 4.320 0.000 0.000 0.249 3 K C -1.300 175.360 176.600 0.100 0.000 0.942 3 K CA -0.681 55.662 56.287 0.094 0.000 0.806 3 K CB 2.817 35.345 32.500 0.047 0.000 1.227 3 K HN 0.455 nan 8.250 nan 0.000 0.430 4 L N 2.020 123.284 121.223 0.069 0.000 2.404 4 L HA 0.450 4.790 4.340 0.000 0.000 0.272 4 L C -0.798 176.083 176.870 0.018 0.000 0.980 4 L CA -1.137 53.718 54.840 0.025 0.000 0.836 4 L CB 2.059 44.128 42.059 0.016 0.000 1.238 4 L HN 0.142 nan 8.230 nan 0.000 0.408 5 V N 2.003 121.908 119.914 -0.015 0.000 2.357 5 V HA 0.334 4.454 4.120 0.000 0.000 0.284 5 V C -0.161 175.939 176.094 0.010 0.000 1.018 5 V CA -0.734 61.570 62.300 0.006 0.000 0.841 5 V CB 1.638 33.460 31.823 -0.001 0.000 0.991 5 V HN 0.650 nan 8.190 nan 0.000 0.437 6 E N 2.781 123.011 120.200 0.049 0.000 2.331 6 E HA 0.623 4.973 4.350 0.000 0.000 0.272 6 E C 0.050 176.700 176.600 0.083 0.000 1.036 6 E CA -0.065 56.399 56.400 0.105 0.000 0.864 6 E CB 1.398 31.193 29.700 0.157 0.000 1.035 6 E HN 0.875 nan 8.360 nan 0.000 0.408 7 S N 0.489 116.251 115.700 0.103 0.000 2.588 7 S HA 0.778 5.248 4.470 0.000 0.000 0.275 7 S C 0.519 175.145 174.600 0.042 0.000 1.130 7 S CA -0.305 57.929 58.200 0.056 0.000 0.855 7 S CB 1.861 65.087 63.200 0.043 0.000 1.116 7 S HN 0.864 nan 8.310 nan 0.000 0.472 8 G N -0.137 108.660 108.800 -0.005 0.000 2.205 8 G HA2 0.094 4.054 3.960 0.000 0.000 0.180 8 G HA3 0.094 4.054 3.960 0.000 0.000 0.180 8 G C 0.537 175.381 174.900 -0.094 0.000 1.004 8 G CA -0.093 44.978 45.100 -0.050 0.000 0.670 8 G HN 1.432 nan 8.290 nan 0.000 0.496 9 G N -0.282 108.473 108.800 -0.074 0.000 2.539 9 G HA2 0.785 4.745 3.960 0.000 0.000 0.258 9 G HA3 0.785 4.745 3.960 0.000 0.000 0.258 9 G C 0.538 175.398 174.900 -0.066 0.000 1.202 9 G CA 0.726 45.778 45.100 -0.081 0.000 0.851 9 G HN 1.611 nan 8.290 nan 0.000 0.556 10 G N -1.012 107.752 108.800 -0.061 0.000 2.336 10 G HA2 0.467 4.427 3.960 0.000 0.000 0.286 10 G HA3 0.467 4.427 3.960 0.000 0.000 0.286 10 G C -1.869 173.013 174.900 -0.031 0.000 1.269 10 G CA -0.555 44.515 45.100 -0.050 0.000 0.873 10 G HN 1.186 nan 8.290 nan 0.000 0.494 11 L N 0.656 121.870 121.223 -0.016 0.000 2.296 11 L HA 0.825 5.165 4.340 0.000 0.000 0.286 11 L C -0.521 176.368 176.870 0.032 0.000 1.023 11 L CA -0.622 54.233 54.840 0.026 0.000 0.812 11 L CB 1.613 43.700 42.059 0.048 0.000 1.223 11 L HN 0.539 nan 8.230 nan 0.000 0.421 12 V N 4.243 124.184 119.914 0.045 0.000 2.735 12 V HA 0.511 4.632 4.120 0.000 0.000 0.310 12 V C -0.375 175.750 176.094 0.051 0.000 1.061 12 V CA -1.112 61.205 62.300 0.029 0.000 0.913 12 V CB 1.911 33.732 31.823 -0.004 0.000 1.005 12 V HN 0.641 nan 8.190 nan 0.000 0.428 13 K N 2.720 123.142 120.400 0.037 0.000 2.185 13 K HA 0.396 4.716 4.320 0.000 0.000 0.271 13 K C -2.636 173.979 176.600 0.025 0.000 1.013 13 K CA -1.601 54.707 56.287 0.036 0.000 0.943 13 K CB 0.572 33.086 32.500 0.024 0.000 0.998 13 K HN 0.351 nan 8.250 nan 0.000 0.468 14 P HA -0.078 nan 4.420 nan 0.000 0.262 14 P C 0.547 177.854 177.300 0.012 0.000 1.182 14 P CA 0.981 64.094 63.100 0.022 0.000 0.761 14 P CB 0.303 32.013 31.700 0.018 0.000 0.795 15 G N 1.840 110.647 108.800 0.012 0.000 2.157 15 G HA2 -0.136 3.824 3.960 0.000 0.000 0.239 15 G HA3 -0.136 3.824 3.960 0.000 0.000 0.239 15 G C 0.598 175.496 174.900 -0.004 0.000 0.982 15 G CA -0.201 44.901 45.100 0.003 0.000 0.650 15 G HN 0.864 nan 8.290 nan 0.000 0.527 16 G N -0.691 108.107 108.800 -0.004 0.000 2.531 16 G HA2 0.716 4.676 3.960 0.000 0.000 0.253 16 G HA3 0.716 4.676 3.960 0.000 0.000 0.253 16 G C -0.017 174.864 174.900 -0.031 0.000 1.439 16 G CA 0.543 45.632 45.100 -0.017 0.000 1.056 16 G HN 1.037 nan 8.290 nan 0.000 0.555 17 S N -1.691 113.979 115.700 -0.051 0.000 2.588 17 S HA 0.713 5.183 4.470 0.000 0.000 0.275 17 S C -1.573 172.962 174.600 -0.108 0.000 1.130 17 S CA -0.348 57.803 58.200 -0.082 0.000 0.855 17 S CB 1.995 65.147 63.200 -0.080 0.000 1.116 17 S HN 0.579 nan 8.310 nan 0.000 0.472 18 L N 1.472 122.598 121.223 -0.161 0.000 2.556 18 L HA 0.563 4.903 4.340 0.000 0.000 0.257 18 L C -1.163 175.562 176.870 -0.241 0.000 0.955 18 L CA -0.287 54.442 54.840 -0.185 0.000 0.850 18 L CB 2.063 44.002 42.059 -0.201 0.000 1.398 18 L HN 0.738 nan 8.230 nan 0.000 0.412 19 R N 3.677 124.056 120.500 -0.202 0.000 2.343 19 R HA 0.720 5.060 4.340 0.000 0.000 0.320 19 R C -1.545 174.645 176.300 -0.183 0.000 0.956 19 R CA -0.543 55.435 56.100 -0.203 0.000 0.836 19 R CB 0.833 31.040 30.300 -0.155 0.000 1.151 19 R HN 0.684 nan 8.270 nan 0.000 0.450 20 L N 2.972 124.031 121.223 -0.274 0.000 2.307 20 L HA 0.424 4.764 4.340 0.000 0.000 0.282 20 L C -0.169 176.755 176.870 0.091 0.000 1.051 20 L CA -0.458 54.235 54.840 -0.244 0.000 0.804 20 L CB 1.939 43.572 42.059 -0.712 0.000 1.197 20 L HN 0.675 nan 8.230 nan 0.000 0.431 21 S N 1.051 116.895 115.700 0.241 0.000 2.607 21 S HA 0.572 5.042 4.470 0.000 0.000 0.303 21 S C -1.070 173.698 174.600 0.280 0.000 1.086 21 S CA -0.601 57.775 58.200 0.293 0.000 0.995 21 S CB 2.167 65.523 63.200 0.259 0.000 1.084 21 S HN 0.713 nan 8.310 nan 0.000 0.507 22 c N 2.457 121.068 118.600 0.018 0.000 2.620 22 c HA 0.754 5.324 4.570 0.000 0.000 0.356 22 c C -0.291 173.650 174.090 -0.248 0.000 1.082 22 c CA -0.462 55.808 56.329 -0.098 0.000 1.293 22 c CB -0.740 41.609 42.510 -0.269 0.000 1.836 22 c HN 0.989 nan 8.230 nan 0.000 0.453 23 A N 4.650 127.353 122.820 -0.195 0.000 2.276 23 A HA 0.772 5.092 4.320 0.000 0.000 0.300 23 A C 0.326 177.750 177.584 -0.267 0.000 1.235 23 A CA 0.245 52.133 52.037 -0.249 0.000 0.867 23 A CB 0.483 19.391 19.000 -0.153 0.000 1.137 23 A HN 1.857 nan 8.150 nan 0.000 0.527 24 A N 2.812 125.368 122.820 -0.440 0.000 2.305 24 A HA 0.784 5.104 4.320 0.000 0.000 0.322 24 A C 0.321 177.661 177.584 -0.406 0.000 1.187 24 A CA 0.122 51.909 52.037 -0.418 0.000 0.825 24 A CB 0.515 19.101 19.000 -0.689 0.000 1.164 24 A HN 1.901 nan 8.150 nan 0.000 0.498 25 S N 0.470 116.008 115.700 -0.270 0.000 2.556 25 S HA 0.802 5.272 4.470 0.000 0.000 0.271 25 S C 0.421 174.963 174.600 -0.097 0.000 1.135 25 S CA 0.116 58.184 58.200 -0.218 0.000 0.858 25 S CB 1.381 64.514 63.200 -0.112 0.000 1.114 25 S HN 2.561 nan 8.310 nan 0.000 0.468 26 G N 0.693 109.449 108.800 -0.073 0.000 2.313 26 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 26 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 26 G C -0.174 174.821 174.900 0.159 0.000 1.023 26 G CA 0.148 45.295 45.100 0.078 0.000 0.626 26 G HN 1.684 nan 8.290 nan 0.000 0.503 27 F N 0.415 120.383 119.950 0.031 0.000 2.639 27 F HA 0.792 5.319 4.527 0.000 0.000 0.339 27 F C 0.415 176.308 175.800 0.154 0.000 1.071 27 F CA -0.585 57.466 58.000 0.086 0.000 0.994 27 F CB 1.121 40.136 39.000 0.025 0.000 1.341 27 F HN 0.290 nan 8.300 nan 0.000 0.498 28 T N 0.052 114.792 114.554 0.310 0.000 2.776 28 T HA 0.135 4.485 4.350 0.000 0.000 0.292 28 T C 0.534 175.443 174.700 0.348 0.000 0.921 28 T CA -0.355 61.862 62.100 0.195 0.000 1.038 28 T CB -0.444 68.510 68.868 0.143 0.000 0.910 28 T HN 0.648 nan 8.240 nan 0.000 0.536 29 F N 4.304 124.219 119.950 -0.059 0.000 2.120 29 F HA -0.055 4.472 4.527 0.000 0.000 0.300 29 F C 2.388 178.312 175.800 0.208 0.000 1.095 29 F CA 1.215 59.243 58.000 0.045 0.000 1.249 29 F CB -0.314 38.584 39.000 -0.171 0.000 0.995 29 F HN 0.604 nan 8.300 nan 0.000 0.480 30 R N 0.466 121.000 120.500 0.055 0.000 2.133 30 R HA -0.259 4.081 4.340 0.000 0.000 0.247 30 R C 1.191 177.434 176.300 -0.096 0.000 1.151 30 R CA 2.004 58.070 56.100 -0.057 0.000 0.971 30 R CB -0.505 29.800 30.300 0.008 0.000 0.866 30 R HN 0.558 nan 8.270 nan 0.000 0.447 31 N N -1.780 116.885 118.700 -0.057 0.000 2.235 31 N HA -0.024 4.716 4.740 0.000 0.000 0.209 31 N C -1.039 174.256 175.510 -0.358 0.000 1.122 31 N CA 0.065 52.996 53.050 -0.199 0.000 0.845 31 N CB 0.221 38.568 38.487 -0.233 0.000 1.004 31 N HN 0.120 nan 8.380 nan 0.000 0.499 32 Y N 0.146 120.409 120.300 -0.061 0.000 2.364 32 Y HA 0.625 5.175 4.550 0.000 0.000 0.340 32 Y C 1.182 177.008 175.900 -0.124 0.000 0.975 32 Y CA -1.322 56.733 58.100 -0.074 0.000 1.089 32 Y CB 1.746 40.201 38.460 -0.009 0.000 1.192 32 Y HN 0.069 nan 8.280 nan 0.000 0.454 33 G N 3.682 112.504 108.800 0.038 0.000 2.614 33 G HA2 0.396 4.357 3.960 0.000 0.000 0.239 33 G HA3 0.396 4.357 3.960 0.000 0.000 0.239 33 G C -0.463 174.525 174.900 0.147 0.000 1.240 33 G CA -0.410 44.708 45.100 0.030 0.000 0.842 33 G HN 0.397 nan 8.290 nan 0.000 0.584 34 M N -0.256 119.457 119.600 0.188 0.000 2.593 34 M HA 0.564 5.044 4.480 0.000 0.000 0.290 34 M C -0.460 176.028 176.300 0.312 0.000 1.244 34 M CA -0.734 54.688 55.300 0.202 0.000 0.857 34 M CB 1.789 34.466 32.600 0.127 0.000 1.738 34 M HN 0.469 nan 8.290 nan 0.000 0.461 35 S N -0.363 115.433 115.700 0.159 0.000 2.618 35 S HA 0.698 5.168 4.470 0.000 0.000 0.277 35 S C -2.043 172.474 174.600 -0.138 0.000 1.138 35 S CA -0.688 57.638 58.200 0.210 0.000 0.844 35 S CB 1.735 65.207 63.200 0.454 0.000 1.127 35 S HN 0.607 nan 8.310 nan 0.000 0.474 36 W N 1.383 122.685 121.300 0.003 0.000 2.478 36 W HA 0.672 5.332 4.660 0.000 0.000 0.318 36 W C -0.878 175.578 176.519 -0.106 0.000 1.062 36 W CA -0.446 56.882 57.345 -0.029 0.000 1.210 36 W CB 1.212 30.714 29.460 0.070 0.000 1.325 36 W HN 0.294 nan 8.180 nan 0.000 0.496 37 V N 4.499 124.484 119.914 0.118 0.000 2.604 37 V HA 0.558 4.678 4.120 0.000 0.000 0.305 37 V C -0.060 176.187 176.094 0.256 0.000 1.043 37 V CA -1.363 60.988 62.300 0.085 0.000 0.888 37 V CB 1.547 33.266 31.823 -0.174 0.000 0.995 37 V HN 0.544 nan 8.190 nan 0.000 0.429 38 R N 3.755 124.327 120.500 0.118 0.000 2.664 38 R HA 0.674 5.014 4.340 0.000 0.000 0.286 38 R C -0.970 175.373 176.300 0.072 0.000 0.967 38 R CA -0.707 55.316 56.100 -0.128 0.000 0.933 38 R CB 2.109 32.122 30.300 -0.479 0.000 1.146 38 R HN 0.763 nan 8.270 nan 0.000 0.468 39 Q N 2.465 122.309 119.800 0.072 0.000 2.341 39 Q HA 0.210 4.550 4.340 0.000 0.000 0.268 39 Q C -0.682 175.340 176.000 0.036 0.000 1.013 39 Q CA -0.670 55.214 55.803 0.135 0.000 0.798 39 Q CB 1.739 30.658 28.738 0.301 0.000 1.253 39 Q HN 0.842 nan 8.270 nan 0.000 0.457 40 T N 1.177 115.755 114.554 0.041 0.000 2.802 40 T HA 0.175 4.525 4.350 0.000 0.000 0.305 40 T C -1.795 172.939 174.700 0.056 0.000 1.053 40 T CA -1.161 60.962 62.100 0.039 0.000 1.058 40 T CB 0.374 69.271 68.868 0.048 0.000 0.988 40 T HN 0.447 nan 8.240 nan 0.000 0.539 41 P HA -0.058 nan 4.420 nan 0.000 0.217 41 P C 0.774 178.115 177.300 0.069 0.000 1.148 41 P CA 1.012 64.155 63.100 0.073 0.000 0.828 41 P CB -0.059 31.697 31.700 0.093 0.000 0.783 42 E N -0.539 119.700 120.200 0.064 0.000 2.463 42 E HA 0.023 4.373 4.350 0.000 0.000 0.191 42 E C 0.272 176.905 176.600 0.055 0.000 1.083 42 E CA 0.069 56.504 56.400 0.058 0.000 0.872 42 E CB -0.495 29.237 29.700 0.054 0.000 0.966 42 E HN 0.022 nan 8.360 nan 0.000 0.491 43 K N 0.019 120.455 120.400 0.060 0.000 3.230 43 K HA -0.230 4.090 4.320 0.000 0.000 0.285 43 K C -0.474 176.162 176.600 0.061 0.000 1.196 43 K CA 0.479 56.803 56.287 0.061 0.000 0.838 43 K CB -1.794 30.734 32.500 0.047 0.000 1.262 43 K HN 0.245 nan 8.250 nan 0.000 0.492 44 R N 0.421 120.961 120.500 0.067 0.000 2.340 44 R HA 0.394 4.734 4.340 0.000 0.000 0.300 44 R C 0.520 176.879 176.300 0.098 0.000 1.069 44 R CA -0.448 55.697 56.100 0.076 0.000 0.984 44 R CB 0.619 30.962 30.300 0.073 0.000 1.003 44 R HN 0.070 nan 8.270 nan 0.000 0.459 45 L N 3.265 124.558 121.223 0.117 0.000 2.276 45 L HA 0.296 4.636 4.340 0.000 0.000 0.286 45 L C -0.104 176.880 176.870 0.189 0.000 1.061 45 L CA 0.038 54.977 54.840 0.165 0.000 0.807 45 L CB 1.162 43.330 42.059 0.181 0.000 1.177 45 L HN 0.536 nan 8.230 nan 0.000 0.429 46 E N 2.844 123.161 120.200 0.194 0.000 2.241 46 E HA 0.112 4.462 4.350 0.000 0.000 0.263 46 E C -1.504 175.243 176.600 0.245 0.000 0.882 46 E CA -0.696 55.828 56.400 0.207 0.000 0.769 46 E CB 1.983 31.761 29.700 0.129 0.000 1.185 46 E HN 0.429 nan 8.360 nan 0.000 0.415 47 W N 5.078 126.473 121.300 0.159 0.000 2.253 47 W HA 0.196 4.856 4.660 0.000 0.000 0.322 47 W C 0.406 177.046 176.519 0.202 0.000 1.342 47 W CA -0.058 57.386 57.345 0.165 0.000 1.218 47 W CB 0.751 30.364 29.460 0.254 0.000 1.205 47 W HN 0.371 nan 8.180 nan 0.000 0.551 48 V N 2.809 122.330 119.914 -0.655 0.000 3.562 48 V HA 0.679 4.799 4.120 0.000 0.000 0.270 48 V C 0.275 175.983 176.094 -0.642 0.000 1.418 48 V CA 0.291 62.298 62.300 -0.489 0.000 1.033 48 V CB -0.605 31.272 31.823 0.090 0.000 0.820 48 V HN 1.034 nan 8.190 nan 0.000 0.441 49 A N -0.029 122.226 122.820 -0.942 0.000 2.547 49 A HA 0.917 5.237 4.320 0.000 0.000 0.298 49 A C -0.726 176.982 177.584 0.206 0.000 1.062 49 A CA 0.165 52.039 52.037 -0.271 0.000 0.748 49 A CB 1.053 20.212 19.000 0.265 0.000 1.288 49 A HN 1.634 nan 8.150 nan 0.000 0.396 50 A N 1.558 124.612 122.820 0.391 0.000 2.401 50 A HA 0.925 5.245 4.320 0.000 0.000 0.310 50 A C -0.906 176.821 177.584 0.239 0.000 1.075 50 A CA -0.474 51.914 52.037 0.585 0.000 0.746 50 A CB 1.151 20.661 19.000 0.850 0.000 1.277 50 A HN 1.828 nan 8.150 nan 0.000 0.425 51 I N 1.221 121.958 120.570 0.279 0.000 2.656 51 I HA 0.451 4.621 4.170 0.000 0.000 0.292 51 I C 0.333 176.562 176.117 0.186 0.000 1.144 51 I CA -0.294 61.118 61.300 0.187 0.000 1.038 51 I CB 2.280 40.376 38.000 0.160 0.000 1.244 51 I HN 0.861 nan 8.210 nan 0.000 0.420 52 S N 4.381 120.194 115.700 0.188 0.000 2.624 52 S HA 0.306 4.776 4.470 0.000 0.000 0.263 52 S C 1.300 175.897 174.600 -0.006 0.000 1.287 52 S CA 0.028 58.271 58.200 0.073 0.000 0.990 52 S CB 1.350 64.595 63.200 0.075 0.000 0.950 52 S HN 0.913 nan 8.310 nan 0.000 0.561 53 G N 1.216 109.974 108.800 -0.070 0.000 2.505 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 53 G C 1.137 175.984 174.900 -0.087 0.000 1.145 53 G CA 1.108 46.136 45.100 -0.120 0.000 0.761 53 G HN 0.997 nan 8.290 nan 0.000 0.571 54 N N -1.867 116.809 118.700 -0.041 0.000 2.280 54 N HA 0.159 4.899 4.740 0.000 0.000 0.192 54 N C 0.860 176.381 175.510 0.019 0.000 1.109 54 N CA 0.712 53.754 53.050 -0.014 0.000 0.855 54 N CB 0.295 38.773 38.487 -0.014 0.000 0.974 54 N HN 0.095 nan 8.380 nan 0.000 0.482 55 S N -0.756 114.965 115.700 0.036 0.000 2.929 55 S HA -0.117 4.353 4.470 0.000 0.000 0.271 55 S C 0.840 175.481 174.600 0.068 0.000 1.295 55 S CA 0.507 58.744 58.200 0.062 0.000 1.277 55 S CB -1.115 62.125 63.200 0.067 0.000 1.557 55 S HN 0.272 nan 8.310 nan 0.000 0.666 56 L N -0.192 121.072 121.223 0.070 0.000 2.291 56 L HA 0.252 4.592 4.340 0.000 0.000 0.214 56 L C 0.639 177.581 176.870 0.121 0.000 1.120 56 L CA 1.700 56.587 54.840 0.077 0.000 0.799 56 L CB -0.579 41.515 42.059 0.059 0.000 0.925 56 L HN 0.660 nan 8.230 nan 0.000 0.446 57 Y N 0.023 120.323 120.300 -0.000 0.000 2.341 57 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 57 Y C -0.165 175.739 175.900 0.008 0.000 0.965 57 Y CA -1.157 56.941 58.100 -0.002 0.000 1.108 57 Y CB 1.105 39.547 38.460 -0.030 0.000 1.180 57 Y HN 0.037 nan 8.280 nan 0.000 0.458 58 T N 1.857 116.046 114.554 -0.608 0.000 2.900 58 T HA 0.817 5.167 4.350 0.000 0.000 0.295 58 T C -0.703 173.455 174.700 -0.903 0.000 1.044 58 T CA -0.577 61.150 62.100 -0.622 0.000 0.995 58 T CB 1.477 70.198 68.868 -0.246 0.000 1.072 58 T HN 0.837 nan 8.240 nan 0.000 0.473 59 S N 0.821 116.037 115.700 -0.806 0.000 2.607 59 S HA 0.833 5.303 4.470 0.000 0.000 0.273 59 S C -1.982 172.231 174.600 -0.645 0.000 1.148 59 S CA -0.990 56.918 58.200 -0.486 0.000 0.833 59 S CB 1.137 64.314 63.200 -0.038 0.000 1.130 59 S HN 0.852 nan 8.310 nan 0.000 0.470 60 Y N -0.374 120.036 120.300 0.183 0.000 2.571 60 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 60 Y C -2.672 173.248 175.900 0.034 0.000 1.076 60 Y CA -1.977 56.041 58.100 -0.136 0.000 1.029 60 Y CB 1.511 39.911 38.460 -0.100 0.000 1.308 60 Y HN 0.548 nan 8.280 nan 0.000 0.461 61 P HA 0.116 nan 4.420 nan 0.000 0.274 61 P C -0.313 177.058 177.300 0.118 0.000 1.256 61 P CA -0.044 63.188 63.100 0.221 0.000 0.795 61 P CB 1.306 33.111 31.700 0.173 0.000 1.038 62 D N -0.071 120.398 120.400 0.114 0.000 2.133 62 D HA -0.171 4.469 4.640 0.000 0.000 0.195 62 D C 2.003 178.296 176.300 -0.011 0.000 0.997 62 D CA 2.210 56.244 54.000 0.057 0.000 0.840 62 D CB -0.703 40.132 40.800 0.059 0.000 0.947 62 D HN 0.400 nan 8.370 nan 0.000 0.452 63 S N -0.262 115.422 115.700 -0.027 0.000 2.419 63 S HA -0.152 4.318 4.470 0.000 0.000 0.235 63 S C 1.995 176.470 174.600 -0.209 0.000 1.019 63 S CA 1.286 59.434 58.200 -0.087 0.000 0.982 63 S CB -0.465 62.698 63.200 -0.061 0.000 0.789 63 S HN 0.332 nan 8.310 nan 0.000 0.490 64 V N -2.593 117.153 119.914 -0.281 0.000 3.556 64 V HA 0.375 4.495 4.120 0.000 0.000 0.287 64 V C 0.208 176.056 176.094 -0.410 0.000 1.422 64 V CA -0.669 61.292 62.300 -0.564 0.000 1.038 64 V CB -0.510 30.752 31.823 -0.935 0.000 0.850 64 V HN 0.140 nan 8.190 nan 0.000 0.437 65 K N 1.836 122.112 120.400 -0.207 0.000 2.511 65 K HA 0.309 4.629 4.320 0.000 0.000 0.280 65 K C 1.333 177.820 176.600 -0.189 0.000 1.008 65 K CA 1.200 57.390 56.287 -0.161 0.000 1.050 65 K CB 0.264 32.754 32.500 -0.017 0.000 0.889 65 K HN 0.800 nan 8.250 nan 0.000 0.484 66 G N 2.842 111.505 108.800 -0.228 0.000 2.199 66 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 66 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 66 G C 0.867 175.688 174.900 -0.131 0.000 0.982 66 G CA 0.450 45.460 45.100 -0.149 0.000 0.632 66 G HN 0.691 nan 8.290 nan 0.000 0.529 67 R N -1.528 118.883 120.500 -0.148 0.000 2.276 67 R HA 0.354 4.694 4.340 0.000 0.000 0.195 67 R C 0.169 176.546 176.300 0.128 0.000 0.908 67 R CA 0.019 56.104 56.100 -0.024 0.000 1.083 67 R CB 0.351 30.633 30.300 -0.030 0.000 1.182 67 R HN 0.226 nan 8.270 nan 0.000 0.608 68 F N 1.584 121.341 119.950 -0.322 0.000 2.394 68 F HA 0.340 4.867 4.527 0.000 0.000 0.340 68 F C 0.247 175.764 175.800 -0.472 0.000 1.105 68 F CA -0.633 57.160 58.000 -0.344 0.000 1.124 68 F CB 1.736 40.556 39.000 -0.300 0.000 1.145 68 F HN -0.264 nan 8.300 nan 0.000 0.505 69 T N 5.387 119.875 114.554 -0.110 0.000 2.809 69 T HA 0.467 4.817 4.350 0.000 0.000 0.284 69 T C -0.370 174.411 174.700 0.134 0.000 0.992 69 T CA -0.429 61.666 62.100 -0.009 0.000 0.957 69 T CB 1.277 70.136 68.868 -0.015 0.000 0.942 69 T HN 0.464 nan 8.240 nan 0.000 0.439 70 I N 3.631 124.432 120.570 0.386 0.000 2.428 70 I HA 0.677 4.847 4.170 0.000 0.000 0.296 70 I C -0.099 176.189 176.117 0.285 0.000 0.985 70 I CA 0.062 61.567 61.300 0.341 0.000 1.260 70 I CB 0.814 39.058 38.000 0.407 0.000 1.389 70 I HN 0.813 nan 8.210 nan 0.000 0.484 71 S N 6.410 122.297 115.700 0.312 0.000 2.615 71 S HA 0.748 5.218 4.470 0.000 0.000 0.269 71 S C -1.039 173.776 174.600 0.358 0.000 1.161 71 S CA -1.113 57.258 58.200 0.286 0.000 0.817 71 S CB 2.027 65.369 63.200 0.237 0.000 1.131 71 S HN 0.851 nan 8.310 nan 0.000 0.467 72 R N -0.100 120.588 120.500 0.314 0.000 2.836 72 R HA 0.788 5.128 4.340 0.000 0.000 0.269 72 R C -2.008 174.492 176.300 0.334 0.000 1.010 72 R CA -0.860 55.446 56.100 0.343 0.000 0.930 72 R CB 1.237 31.723 30.300 0.310 0.000 1.218 72 R HN 0.553 nan 8.270 nan 0.000 0.473 73 D N 0.410 121.017 120.400 0.345 0.000 2.469 73 D HA 0.228 4.868 4.640 0.000 0.000 0.251 73 D C -0.382 176.111 176.300 0.322 0.000 1.173 73 D CA -0.465 53.703 54.000 0.279 0.000 0.882 73 D CB 1.388 42.343 40.800 0.258 0.000 1.129 73 D HN 0.507 nan 8.370 nan 0.000 0.549 74 N N 2.092 120.963 118.700 0.285 0.000 2.171 74 N HA -0.089 4.651 4.740 0.000 0.000 0.184 74 N C 1.628 177.266 175.510 0.213 0.000 1.021 74 N CA 0.966 54.210 53.050 0.322 0.000 0.854 74 N CB -0.007 38.569 38.487 0.149 0.000 0.994 74 N HN 0.519 nan 8.380 nan 0.000 0.426 75 A N 1.056 123.953 122.820 0.127 0.000 1.933 75 A HA -0.078 4.242 4.320 0.000 0.000 0.218 75 A C 2.032 179.644 177.584 0.045 0.000 1.175 75 A CA 1.261 53.342 52.037 0.074 0.000 0.628 75 A CB -0.253 18.783 19.000 0.059 0.000 0.814 75 A HN 0.161 nan 8.150 nan 0.000 0.444 76 K N -0.843 119.587 120.400 0.050 0.000 2.444 76 K HA 0.029 4.349 4.320 0.000 0.000 0.193 76 K C -0.257 176.286 176.600 -0.094 0.000 1.024 76 K CA 0.207 56.495 56.287 0.002 0.000 1.077 76 K CB -0.020 32.507 32.500 0.045 0.000 0.833 76 K HN 0.518 nan 8.250 nan 0.000 0.517 77 N N 1.572 120.197 118.700 -0.126 0.000 2.747 77 N HA -0.201 4.539 4.740 0.000 0.000 0.249 77 N C -1.087 173.933 175.510 -0.817 0.000 1.107 77 N CA 0.618 53.390 53.050 -0.463 0.000 0.707 77 N CB -1.190 37.057 38.487 -0.401 0.000 1.054 77 N HN 0.387 nan 8.380 nan 0.000 0.555 78 N N 0.530 118.916 118.700 -0.524 0.000 2.342 78 N HA 0.418 5.158 4.740 0.000 0.000 0.293 78 N C -0.818 174.453 175.510 -0.398 0.000 1.026 78 N CA -0.528 52.193 53.050 -0.549 0.000 0.857 78 N CB 2.035 40.239 38.487 -0.472 0.000 1.256 78 N HN 0.043 nan 8.380 nan 0.000 0.484 79 L N 3.051 124.054 121.223 -0.367 0.000 2.322 79 L HA 0.517 4.857 4.340 0.000 0.000 0.279 79 L C -1.488 175.309 176.870 -0.122 0.000 1.036 79 L CA -0.260 54.567 54.840 -0.021 0.000 0.807 79 L CB 0.588 42.710 42.059 0.105 0.000 1.226 79 L HN 0.421 nan 8.230 nan 0.000 0.433 80 Y N 4.176 124.748 120.300 0.452 0.000 2.536 80 Y HA 0.667 5.217 4.550 0.000 0.000 0.347 80 Y C -0.929 175.100 175.900 0.215 0.000 1.000 80 Y CA -0.869 57.431 58.100 0.335 0.000 1.051 80 Y CB 1.962 40.503 38.460 0.136 0.000 1.259 80 Y HN 0.431 nan 8.280 nan 0.000 0.468 81 L N 2.773 123.931 121.223 -0.108 0.000 2.442 81 L HA 0.458 4.798 4.340 0.000 0.000 0.261 81 L C -0.999 175.595 176.870 -0.461 0.000 1.000 81 L CA -0.623 53.898 54.840 -0.532 0.000 0.882 81 L CB 1.198 42.406 42.059 -1.419 0.000 1.207 81 L HN 0.623 nan 8.230 nan 0.000 0.443 82 Q N 4.383 124.018 119.800 -0.276 0.000 2.296 82 Q HA 0.469 4.809 4.340 0.000 0.000 0.263 82 Q C -1.128 174.650 176.000 -0.369 0.000 1.026 82 Q CA 0.733 56.372 55.803 -0.273 0.000 0.912 82 Q CB 0.703 29.343 28.738 -0.165 0.000 1.198 82 Q HN 0.621 nan 8.270 nan 0.000 0.407 83 M N 2.727 122.063 119.600 -0.439 0.000 2.294 83 M HA 0.507 4.987 4.480 0.000 0.000 0.335 83 M C -0.552 175.622 176.300 -0.210 0.000 1.079 83 M CA -0.592 54.430 55.300 -0.464 0.000 0.982 83 M CB 1.977 34.160 32.600 -0.695 0.000 1.651 83 M HN 0.763 nan 8.290 nan 0.000 0.437 84 S N 0.068 115.721 115.700 -0.080 0.000 2.661 84 S HA 0.644 5.114 4.470 0.000 0.000 0.285 84 S C -0.146 174.461 174.600 0.012 0.000 1.138 84 S CA -0.913 57.261 58.200 -0.044 0.000 0.855 84 S CB 1.653 64.822 63.200 -0.050 0.000 1.136 84 S HN 0.729 nan 8.310 nan 0.000 0.484 85 S N -0.045 115.655 115.700 -0.001 0.000 3.550 85 S HA -0.141 4.329 4.470 0.000 0.000 0.372 85 S C 0.027 174.647 174.600 0.034 0.000 0.966 85 S CA 0.219 58.425 58.200 0.009 0.000 1.229 85 S CB -1.955 61.245 63.200 0.000 0.000 0.917 85 S HN 0.638 nan 8.310 nan 0.000 0.496 86 L N 1.309 122.555 121.223 0.038 0.000 2.416 86 L HA 0.274 4.614 4.340 0.000 0.000 0.272 86 L C 1.190 178.094 176.870 0.058 0.000 1.161 86 L CA 0.335 55.218 54.840 0.071 0.000 0.845 86 L CB 0.388 42.476 42.059 0.048 0.000 1.119 86 L HN 0.360 nan 8.230 nan 0.000 0.464 87 R N 1.491 122.034 120.500 0.071 0.000 2.856 87 R HA 0.374 4.714 4.340 0.000 0.000 0.258 87 R C 0.827 177.167 176.300 0.067 0.000 1.066 87 R CA -0.838 55.291 56.100 0.048 0.000 1.045 87 R CB 1.241 31.553 30.300 0.021 0.000 1.178 87 R HN 0.526 nan 8.270 nan 0.000 0.499 88 S N 0.990 116.723 115.700 0.054 0.000 2.423 88 S HA -0.118 4.352 4.470 0.000 0.000 0.231 88 S C 1.230 175.876 174.600 0.076 0.000 1.014 88 S CA 1.233 59.473 58.200 0.067 0.000 0.965 88 S CB -0.106 63.123 63.200 0.049 0.000 0.785 88 S HN 0.545 nan 8.310 nan 0.000 0.495 89 E N 1.233 121.469 120.200 0.060 0.000 2.268 89 E HA -0.120 4.230 4.350 0.000 0.000 0.195 89 E C 0.873 177.528 176.600 0.092 0.000 0.995 89 E CA 0.881 57.315 56.400 0.057 0.000 0.836 89 E CB -0.111 29.603 29.700 0.023 0.000 0.763 89 E HN 0.450 nan 8.360 nan 0.000 0.491 90 D N 0.694 121.176 120.400 0.136 0.000 2.355 90 D HA -0.028 4.612 4.640 0.000 0.000 0.218 90 D C 0.148 176.624 176.300 0.293 0.000 1.004 90 D CA 0.497 54.653 54.000 0.259 0.000 0.880 90 D CB 0.022 41.018 40.800 0.328 0.000 0.911 90 D HN -0.008 nan 8.370 nan 0.000 0.528 91 T N 1.485 116.156 114.554 0.195 0.000 2.829 91 T HA 0.411 4.761 4.350 0.000 0.000 0.293 91 T C 0.234 175.021 174.700 0.145 0.000 0.970 91 T CA 0.073 62.283 62.100 0.184 0.000 1.168 91 T CB 0.812 69.771 68.868 0.153 0.000 0.911 91 T HN 0.165 nan 8.240 nan 0.000 0.535 92 A N 3.246 126.158 122.820 0.153 0.000 2.549 92 A HA 0.574 4.894 4.320 0.000 0.000 0.291 92 A C -1.763 175.829 177.584 0.014 0.000 1.034 92 A CA -0.925 51.110 52.037 -0.002 0.000 0.655 92 A CB 0.680 19.514 19.000 -0.276 0.000 1.299 92 A HN 0.682 nan 8.150 nan 0.000 0.427 93 L N 0.973 122.143 121.223 -0.088 0.000 2.265 93 L HA 0.680 5.020 4.340 0.000 0.000 0.288 93 L C -1.475 175.227 176.870 -0.280 0.000 1.058 93 L CA 0.019 54.773 54.840 -0.142 0.000 0.809 93 L CB 0.157 42.104 42.059 -0.186 0.000 1.179 93 L HN 0.524 nan 8.230 nan 0.000 0.429 94 Y N 5.490 125.676 120.300 -0.190 0.000 2.353 94 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 94 Y C -0.612 175.288 175.900 -0.001 0.000 0.972 94 Y CA -0.067 58.028 58.100 -0.008 0.000 1.157 94 Y CB 0.786 39.270 38.460 0.040 0.000 1.157 94 Y HN 0.419 nan 8.280 nan 0.000 0.495 95 F N 2.345 122.512 119.950 0.362 0.000 2.410 95 F HA 0.328 4.855 4.527 0.000 0.000 0.349 95 F C 0.375 176.179 175.800 0.006 0.000 1.117 95 F CA -0.904 57.236 58.000 0.233 0.000 1.104 95 F CB 0.737 39.922 39.000 0.307 0.000 1.122 95 F HN 0.405 nan 8.300 nan 0.000 0.483 96 c N 4.218 122.755 118.600 -0.104 0.000 2.585 96 c HA 0.809 5.379 4.570 0.000 0.000 0.406 96 c C 0.056 173.888 174.090 -0.431 0.000 1.312 96 c CA -0.291 55.646 56.329 -0.653 0.000 1.924 96 c CB -1.543 40.572 42.510 -0.658 0.000 2.578 96 c HN 0.883 nan 8.230 nan 0.000 0.580 97 A N 6.356 128.836 122.820 -0.567 0.000 2.459 97 A HA 0.652 4.972 4.320 0.000 0.000 0.296 97 A C -0.527 176.877 177.584 -0.299 0.000 1.039 97 A CA -0.630 51.042 52.037 -0.609 0.000 0.698 97 A CB 0.737 18.966 19.000 -1.286 0.000 1.261 97 A HN 0.963 nan 8.150 nan 0.000 0.405 98 R N 1.446 121.823 120.500 -0.206 0.000 2.442 98 R HA 0.226 4.566 4.340 0.000 0.000 0.291 98 R C -0.673 175.661 176.300 0.057 0.000 1.069 98 R CA 0.160 56.193 56.100 -0.112 0.000 1.022 98 R CB 0.158 30.236 30.300 -0.370 0.000 0.976 98 R HN 0.870 nan 8.270 nan 0.000 0.443 99 H N 2.857 121.942 119.070 0.024 0.000 2.673 99 H HA 0.221 4.777 4.556 0.000 0.000 0.293 99 H C -1.194 174.053 175.328 -0.135 0.000 1.065 99 H CA -0.762 55.290 56.048 0.007 0.000 1.236 99 H CB 0.766 30.584 29.762 0.092 0.000 1.389 99 H HN 0.586 nan 8.280 nan 0.000 0.481 100 D N 1.546 121.906 120.400 -0.068 0.000 2.592 100 D HA 0.087 4.727 4.640 0.000 0.000 0.263 100 D C -0.561 175.346 176.300 -0.657 0.000 1.132 100 D CA -0.451 53.420 54.000 -0.215 0.000 0.996 100 D CB 2.043 42.827 40.800 -0.027 0.000 1.442 100 D HN 0.544 nan 8.370 nan 0.000 0.486 101 D N -0.353 119.810 120.400 -0.395 0.000 2.599 101 D HA 0.044 4.684 4.640 0.000 0.000 0.249 101 D C -0.914 175.517 176.300 0.218 0.000 1.313 101 D CA -0.480 53.346 54.000 -0.290 0.000 0.815 101 D CB -0.378 40.450 40.800 0.046 0.000 1.077 101 D HN 0.368 nan 8.370 nan 0.000 0.492 102 Y N 0.976 121.384 120.300 0.180 0.000 2.781 102 Y HA -0.372 4.178 4.550 0.000 0.000 0.128 102 Y C -0.443 175.764 175.900 0.512 0.000 1.777 102 Y CA 1.088 59.434 58.100 0.411 0.000 1.159 102 Y CB -1.476 37.334 38.460 0.582 0.000 1.782 102 Y HN 0.297 nan 8.280 nan 0.000 0.304 103 Y N -0.898 119.337 120.300 -0.109 0.000 2.732 103 Y HA -0.281 4.269 4.550 0.000 0.000 0.475 103 Y C 1.691 177.557 175.900 -0.056 0.000 1.340 103 Y CA 1.423 59.438 58.100 -0.142 0.000 2.437 103 Y CB -1.746 36.579 38.460 -0.224 0.000 1.009 103 Y HN 0.909 nan 8.280 nan 0.000 0.521 104 G N 0.385 109.267 108.800 0.138 0.000 2.504 104 G HA2 0.471 4.431 3.960 0.000 0.000 0.288 104 G HA3 0.471 4.431 3.960 0.000 0.000 0.288 104 G C 0.500 175.367 174.900 -0.054 0.000 1.182 104 G CA -0.033 45.088 45.100 0.035 0.000 0.894 104 G HN 0.283 nan 8.290 nan 0.000 0.521 105 K N -0.266 120.050 120.400 -0.140 0.000 2.352 105 K HA 0.122 4.442 4.320 0.000 0.000 0.194 105 K C 0.967 177.388 176.600 -0.298 0.000 1.038 105 K CA 0.062 56.212 56.287 -0.228 0.000 1.023 105 K CB 0.333 32.674 32.500 -0.266 0.000 0.840 105 K HN 0.351 nan 8.250 nan 0.000 0.519 106 S N 3.142 118.623 115.700 -0.365 0.000 2.549 106 S HA 0.068 4.538 4.470 0.000 0.000 0.286 106 S C -2.381 171.668 174.600 -0.917 0.000 1.314 106 S CA -0.852 56.959 58.200 -0.648 0.000 1.062 106 S CB 0.608 63.359 63.200 -0.749 0.000 0.865 106 S HN 0.088 nan 8.310 nan 0.000 0.498 107 P HA 0.199 nan 4.420 nan 0.000 0.256 107 P C -0.730 176.096 177.300 -0.789 0.000 1.689 107 P CA -0.031 62.525 63.100 -0.906 0.000 1.124 107 P CB -0.236 30.745 31.700 -1.198 0.000 1.766 108 Y N 2.692 122.746 120.300 -0.409 0.000 2.522 108 Y HA 0.213 4.763 4.550 0.000 0.000 0.277 108 Y C 1.013 176.796 175.900 -0.195 0.000 1.104 108 Y CA -0.153 57.776 58.100 -0.285 0.000 1.260 108 Y CB 0.238 38.563 38.460 -0.226 0.000 1.151 108 Y HN 0.162 nan 8.280 nan 0.000 0.539 109 F N -3.346 116.560 119.950 -0.074 0.000 2.741 109 F HA 0.575 5.102 4.527 0.000 0.000 0.313 109 F C -1.813 173.707 175.800 -0.466 0.000 1.153 109 F CA -2.629 55.130 58.000 -0.402 0.000 0.931 109 F CB 0.444 39.367 39.000 -0.129 0.000 1.335 109 F HN -0.350 nan 8.300 nan 0.000 0.460 110 F N 1.595 121.684 119.950 0.232 0.000 2.385 110 F HA 0.338 4.865 4.527 0.000 0.000 0.360 110 F C 0.872 176.800 175.800 0.213 0.000 1.122 110 F CA -1.015 56.975 58.000 -0.017 0.000 1.090 110 F CB 0.809 39.543 39.000 -0.443 0.000 1.150 110 F HN 0.607 nan 8.300 nan 0.000 0.472 111 D N 0.858 121.431 120.400 0.289 0.000 2.355 111 D HA 0.061 4.701 4.640 0.000 0.000 0.206 111 D C -0.001 176.415 176.300 0.193 0.000 1.010 111 D CA 0.588 54.753 54.000 0.275 0.000 0.875 111 D CB 0.236 41.206 40.800 0.284 0.000 0.966 111 D HN 0.188 nan 8.370 nan 0.000 0.512 112 V N -0.012 119.955 119.914 0.088 0.000 2.789 112 V HA 0.521 4.641 4.120 0.000 0.000 0.311 112 V C -1.336 174.784 176.094 0.043 0.000 1.073 112 V CA -1.007 61.357 62.300 0.107 0.000 0.921 112 V CB 1.897 33.691 31.823 -0.049 0.000 1.009 112 V HN 0.020 nan 8.190 nan 0.000 0.426 113 W N 1.128 122.409 121.300 -0.032 0.000 2.864 113 W HA 0.808 5.468 4.660 0.000 0.000 0.343 113 W C 0.549 177.086 176.519 0.030 0.000 1.109 113 W CA -0.453 56.874 57.345 -0.030 0.000 1.192 113 W CB 1.877 31.268 29.460 -0.114 0.000 1.426 113 W HN 0.835 nan 8.180 nan 0.000 0.529 114 G N 0.012 109.005 108.800 0.321 0.000 2.568 114 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 114 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 114 G C 0.557 175.696 174.900 0.397 0.000 1.347 114 G CA -0.174 45.084 45.100 0.263 0.000 1.039 114 G HN 0.678 nan 8.290 nan 0.000 0.523 115 A N -1.663 121.312 122.820 0.258 0.000 2.066 115 A HA 0.484 4.804 4.320 0.000 0.000 0.218 115 A C 1.537 179.230 177.584 0.182 0.000 1.157 115 A CA 1.677 53.858 52.037 0.240 0.000 0.670 115 A CB -0.976 18.094 19.000 0.116 0.000 0.804 115 A HN 2.573 nan 8.150 nan 0.000 0.453 116 G N -2.461 106.353 108.800 0.023 0.000 2.719 116 G HA2 0.182 4.142 3.960 0.000 0.000 0.686 116 G HA3 0.182 4.142 3.960 0.000 0.000 0.686 116 G C -0.319 174.488 174.900 -0.155 0.000 1.201 116 G CA -0.110 44.748 45.100 -0.404 0.000 0.768 116 G HN 1.037 nan 8.290 nan 0.000 0.629 117 T N 0.479 114.979 114.554 -0.090 0.000 2.876 117 T HA 0.731 5.081 4.350 0.000 0.000 0.289 117 T C 0.274 174.979 174.700 0.009 0.000 1.014 117 T CA 0.308 62.399 62.100 -0.015 0.000 0.986 117 T CB 1.395 70.285 68.868 0.037 0.000 1.021 117 T HN 0.924 nan 8.240 nan 0.000 0.458 118 T N 3.956 118.508 114.554 -0.004 0.000 2.728 118 T HA 0.499 4.849 4.350 0.000 0.000 0.296 118 T C -0.328 174.396 174.700 0.040 0.000 0.940 118 T CA -0.370 61.743 62.100 0.023 0.000 1.013 118 T CB 0.554 69.412 68.868 -0.016 0.000 0.912 118 T HN 0.451 nan 8.240 nan 0.000 0.484 119 V N 4.084 124.075 119.914 0.128 0.000 2.398 119 V HA 0.688 4.808 4.120 0.000 0.000 0.286 119 V C 0.455 176.619 176.094 0.117 0.000 1.026 119 V CA -0.732 61.615 62.300 0.078 0.000 0.868 119 V CB 1.654 33.469 31.823 -0.012 0.000 0.982 119 V HN 0.964 nan 8.190 nan 0.000 0.443 120 T N 3.183 117.781 114.554 0.073 0.000 2.881 120 T HA 0.752 5.102 4.350 0.000 0.000 0.291 120 T C -0.618 174.156 174.700 0.122 0.000 0.990 120 T CA -0.208 61.957 62.100 0.108 0.000 0.976 120 T CB 1.302 70.222 68.868 0.087 0.000 0.970 120 T HN 1.025 nan 8.240 nan 0.000 0.438 121 A N 3.505 126.408 122.820 0.139 0.000 2.271 121 A HA 0.833 5.153 4.320 0.000 0.000 0.317 121 A C 0.056 177.725 177.584 0.143 0.000 1.245 121 A CA -0.694 51.415 52.037 0.121 0.000 0.857 121 A CB 1.060 20.117 19.000 0.095 0.000 1.175 121 A HN 1.169 nan 8.150 nan 0.000 0.512 122 S N 1.305 117.089 115.700 0.140 0.000 2.542 122 S HA 0.381 4.851 4.470 0.000 0.000 0.276 122 S C 0.565 175.196 174.600 0.052 0.000 1.148 122 S CA -0.046 58.225 58.200 0.118 0.000 0.886 122 S CB 1.485 64.837 63.200 0.253 0.000 1.109 122 S HN 0.652 nan 8.310 nan 0.000 0.458 123 S N 1.999 117.688 115.700 -0.017 0.000 2.481 123 S HA 0.227 4.697 4.470 0.000 0.000 0.231 123 S C 0.993 175.532 174.600 -0.101 0.000 0.996 123 S CA 0.690 58.865 58.200 -0.043 0.000 0.942 123 S CB -0.334 62.836 63.200 -0.050 0.000 0.768 123 S HN 0.953 nan 8.310 nan 0.000 0.520 124 A N 1.948 124.629 122.820 -0.232 0.000 2.462 124 A HA 0.276 4.596 4.320 0.000 0.000 0.243 124 A C 0.258 177.688 177.584 -0.257 0.000 1.076 124 A CA 0.067 51.822 52.037 -0.470 0.000 0.773 124 A CB 0.247 18.527 19.000 -1.201 0.000 1.010 124 A HN 0.330 nan 8.150 nan 0.000 0.493 125 K N 1.392 121.709 120.400 -0.138 0.000 2.143 125 K HA 0.331 4.651 4.320 0.000 0.000 0.272 125 K C -0.166 176.577 176.600 0.238 0.000 1.001 125 K CA -0.328 55.998 56.287 0.065 0.000 0.915 125 K CB 1.039 33.557 32.500 0.031 0.000 1.047 125 K HN 0.721 nan 8.250 nan 0.000 0.458 126 T N 2.448 117.177 114.554 0.291 0.000 2.866 126 T HA 0.014 4.364 4.350 0.000 0.000 0.293 126 T C -0.134 174.721 174.700 0.259 0.000 1.005 126 T CA 0.425 62.716 62.100 0.319 0.000 1.162 126 T CB 0.049 69.038 68.868 0.201 0.000 0.968 126 T HN 0.465 nan 8.240 nan 0.000 0.530 127 T N 6.174 120.920 114.554 0.320 0.000 3.071 127 T HA 0.429 4.779 4.350 0.000 0.000 0.311 127 T C -2.684 172.128 174.700 0.188 0.000 1.042 127 T CA -1.162 61.066 62.100 0.214 0.000 1.028 127 T CB 2.104 71.075 68.868 0.171 0.000 1.068 127 T HN 0.291 nan 8.240 nan 0.000 0.451 128 P HA 0.331 nan 4.420 nan 0.000 0.274 128 P C -2.741 174.541 177.300 -0.031 0.000 1.231 128 P CA -1.649 61.483 63.100 0.055 0.000 0.790 128 P CB -0.214 31.531 31.700 0.074 0.000 0.951 129 P HA 0.147 nan 4.420 nan 0.000 0.277 129 P C -0.573 176.663 177.300 -0.106 0.000 1.240 129 P CA -0.172 62.889 63.100 -0.065 0.000 0.798 129 P CB 0.571 32.168 31.700 -0.172 0.000 0.979 130 S N 0.608 116.219 115.700 -0.149 0.000 2.457 130 S HA 0.353 4.823 4.470 0.000 0.000 0.289 130 S C -0.021 174.227 174.600 -0.587 0.000 1.163 130 S CA -0.607 57.378 58.200 -0.359 0.000 1.078 130 S CB 0.642 63.618 63.200 -0.373 0.000 0.987 130 S HN 0.190 nan 8.310 nan 0.000 0.482 131 V N 4.780 124.369 119.914 -0.542 0.000 2.347 131 V HA 0.371 4.491 4.120 0.000 0.000 0.280 131 V C -1.260 174.585 176.094 -0.416 0.000 1.021 131 V CA -0.646 61.408 62.300 -0.410 0.000 0.847 131 V CB 0.127 31.818 31.823 -0.219 0.000 0.990 131 V HN 0.750 nan 8.190 nan 0.000 0.444 132 Y N 6.475 126.788 120.300 0.022 0.000 2.341 132 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 132 Y C -2.073 173.853 175.900 0.043 0.000 1.014 132 Y CA -3.422 54.697 58.100 0.032 0.000 1.111 132 Y CB 1.448 39.929 38.460 0.036 0.000 1.194 132 Y HN 0.420 nan 8.280 nan 0.000 0.462 133 P HA 0.155 nan 4.420 nan 0.000 0.275 133 P C -0.997 176.395 177.300 0.154 0.000 1.228 133 P CA -0.250 62.949 63.100 0.166 0.000 0.786 133 P CB 1.392 33.183 31.700 0.152 0.000 0.927 134 L N 2.411 123.717 121.223 0.138 0.000 2.353 134 L HA 0.558 4.898 4.340 0.000 0.000 0.270 134 L C 0.097 176.989 176.870 0.036 0.000 1.003 134 L CA -0.834 54.060 54.840 0.091 0.000 0.862 134 L CB 0.449 42.566 42.059 0.096 0.000 1.221 134 L HN 0.429 nan 8.230 nan 0.000 0.430 135 A N 5.725 128.573 122.820 0.047 0.000 2.330 135 A HA 0.951 5.271 4.320 0.000 0.000 0.327 135 A C -2.344 175.267 177.584 0.045 0.000 1.155 135 A CA -1.192 50.866 52.037 0.035 0.000 0.803 135 A CB 0.602 19.707 19.000 0.175 0.000 1.208 135 A HN 0.480 nan 8.150 nan 0.000 0.477 136 P HA 0.134 nan 4.420 nan 0.000 0.270 136 P C 0.967 178.323 177.300 0.092 0.000 1.223 136 P CA 0.342 63.470 63.100 0.047 0.000 0.785 136 P CB 0.755 32.483 31.700 0.047 0.000 0.923 137 G N 0.574 109.412 108.800 0.064 0.000 2.395 137 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 137 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 137 G C 0.831 175.772 174.900 0.067 0.000 1.177 137 G CA 0.483 45.619 45.100 0.060 0.000 0.794 137 G HN 0.617 nan 8.290 nan 0.000 0.532 138 S N -1.118 114.620 115.700 0.065 0.000 2.730 138 S HA 0.588 5.058 4.470 0.000 0.000 0.284 138 S C 1.570 176.223 174.600 0.088 0.000 1.153 138 S CA 0.135 58.373 58.200 0.062 0.000 0.995 138 S CB 1.509 64.736 63.200 0.044 0.000 1.058 138 S HN 0.404 nan 8.310 nan 0.000 0.552 139 A N 1.704 124.567 122.820 0.072 0.000 1.897 139 A HA 0.437 4.757 4.320 0.000 0.000 0.215 139 A C 1.324 178.965 177.584 0.095 0.000 1.181 139 A CA 1.507 53.592 52.037 0.080 0.000 0.620 139 A CB -1.206 17.821 19.000 0.045 0.000 0.821 139 A HN 2.061 nan 8.150 nan 0.000 0.443 140 A N -2.183 120.678 122.820 0.069 0.000 3.568 140 A HA 0.057 4.377 4.320 0.000 0.000 0.216 140 A C 0.427 178.040 177.584 0.049 0.000 1.313 140 A CA 1.402 53.476 52.037 0.062 0.000 1.112 140 A CB -2.533 16.515 19.000 0.082 0.000 1.102 140 A HN 2.407 nan 8.150 nan 0.000 0.791 141 Q N -3.700 116.124 119.800 0.040 0.000 2.873 141 Q HA -0.167 4.173 4.340 0.000 0.000 0.029 141 Q C 0.327 176.345 176.000 0.030 0.000 1.603 141 Q CA 1.694 57.514 55.803 0.029 0.000 0.223 141 Q CB -1.721 27.031 28.738 0.023 0.000 2.716 141 Q HN 1.251 nan 8.270 nan 0.000 0.315 142 T N 0.548 115.115 114.554 0.022 0.000 2.588 142 T HA -0.071 4.279 4.350 0.000 0.000 0.261 142 T C 0.954 175.666 174.700 0.020 0.000 1.069 142 T CA 1.408 63.519 62.100 0.019 0.000 1.172 142 T CB -0.320 68.555 68.868 0.013 0.000 0.863 142 T HN 0.589 nan 8.240 nan 0.000 0.408 143 N N 1.689 120.399 118.700 0.017 0.000 2.410 143 N HA 0.271 5.011 4.740 0.000 0.000 0.231 143 N C -0.321 175.198 175.510 0.016 0.000 1.172 143 N CA 0.056 53.115 53.050 0.015 0.000 0.849 143 N CB 0.160 38.654 38.487 0.011 0.000 1.116 143 N HN 0.181 nan 8.380 nan 0.000 0.485 144 S N -0.051 115.662 115.700 0.021 0.000 2.759 144 S HA 0.544 5.014 4.470 0.000 0.000 0.310 144 S C -0.026 174.587 174.600 0.021 0.000 1.123 144 S CA -0.652 57.559 58.200 0.019 0.000 0.959 144 S CB 1.486 64.698 63.200 0.021 0.000 1.172 144 S HN 0.007 nan 8.310 nan 0.000 0.539 145 M N 2.140 121.747 119.600 0.012 0.000 2.249 145 M HA 0.443 4.923 4.480 0.000 0.000 0.351 145 M C -0.357 175.945 176.300 0.004 0.000 1.180 145 M CA -0.439 54.862 55.300 0.001 0.000 1.127 145 M CB 0.818 33.411 32.600 -0.012 0.000 1.546 145 M HN 0.398 nan 8.290 nan 0.000 0.461 146 V N 2.836 122.746 119.914 -0.007 0.000 2.555 146 V HA 0.602 4.722 4.120 0.000 0.000 0.302 146 V C -0.619 175.397 176.094 -0.129 0.000 1.038 146 V CA -0.146 62.139 62.300 -0.025 0.000 0.887 146 V CB 2.115 33.981 31.823 0.071 0.000 0.991 146 V HN 0.947 nan 8.190 nan 0.000 0.434 147 T N 8.434 122.900 114.554 -0.147 0.000 2.772 147 T HA 0.637 4.987 4.350 0.000 0.000 0.288 147 T C -0.474 174.068 174.700 -0.264 0.000 0.994 147 T CA -0.120 61.868 62.100 -0.186 0.000 0.951 147 T CB 0.715 69.529 68.868 -0.090 0.000 0.933 147 T HN 0.568 nan 8.240 nan 0.000 0.447 148 L N 2.061 123.058 121.223 -0.378 0.000 2.319 148 L HA 0.964 5.304 4.340 0.000 0.000 0.267 148 L C 0.659 177.390 176.870 -0.231 0.000 1.011 148 L CA -0.909 53.695 54.840 -0.394 0.000 0.818 148 L CB 2.034 43.716 42.059 -0.629 0.000 1.316 148 L HN 0.748 nan 8.230 nan 0.000 0.432 149 G N -0.547 108.267 108.800 0.023 0.000 2.695 149 G HA2 0.606 4.566 3.960 0.000 0.000 0.290 149 G HA3 0.606 4.566 3.960 0.000 0.000 0.290 149 G C -2.068 173.105 174.900 0.455 0.000 1.410 149 G CA -0.372 44.905 45.100 0.295 0.000 0.844 149 G HN 0.590 nan 8.290 nan 0.000 0.478 150 c N -0.062 118.797 118.600 0.432 0.000 2.441 150 c HA 0.666 5.236 4.570 0.000 0.000 0.318 150 c C -0.335 173.854 174.090 0.166 0.000 1.222 150 c CA -0.580 55.862 56.329 0.188 0.000 1.474 150 c CB 0.684 43.165 42.510 -0.048 0.000 2.125 150 c HN 0.752 nan 8.230 nan 0.000 0.479 151 L N 4.942 126.259 121.223 0.157 0.000 2.272 151 L HA 0.714 5.054 4.340 0.000 0.000 0.289 151 L C -0.649 176.289 176.870 0.112 0.000 1.032 151 L CA 0.252 55.193 54.840 0.168 0.000 0.810 151 L CB 1.062 43.255 42.059 0.225 0.000 1.205 151 L HN 0.506 nan 8.230 nan 0.000 0.422 152 V N 5.839 125.816 119.914 0.106 0.000 2.313 152 V HA 0.480 4.601 4.120 0.000 0.000 0.278 152 V C -0.056 176.148 176.094 0.182 0.000 1.017 152 V CA -0.643 61.696 62.300 0.066 0.000 0.823 152 V CB 0.930 32.774 31.823 0.035 0.000 1.010 152 V HN 0.744 nan 8.190 nan 0.000 0.443 153 K N 3.026 123.489 120.400 0.106 0.000 2.324 153 K HA 0.629 4.949 4.320 0.000 0.000 0.253 153 K C 0.599 177.269 176.600 0.116 0.000 0.932 153 K CA 0.107 56.480 56.287 0.143 0.000 0.799 153 K CB 1.802 34.430 32.500 0.214 0.000 1.154 153 K HN 0.924 nan 8.250 nan 0.000 0.425 154 G N 3.251 112.091 108.800 0.066 0.000 2.204 154 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 154 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 154 G C -0.790 174.151 174.900 0.069 0.000 1.062 154 G CA 0.739 45.860 45.100 0.035 0.000 0.798 154 G HN 0.643 nan 8.290 nan 0.000 0.496 155 Y N -1.854 118.472 120.300 0.042 0.000 2.528 155 Y HA 0.886 5.436 4.550 0.000 0.000 0.335 155 Y C -0.493 175.556 175.900 0.249 0.000 1.093 155 Y CA -3.146 54.940 58.100 -0.023 0.000 1.134 155 Y CB 1.510 39.766 38.460 -0.340 0.000 1.253 155 Y HN 0.396 nan 8.280 nan 0.000 0.478 156 F N 3.420 123.534 119.950 0.273 0.000 2.650 156 F HA 0.612 5.139 4.527 0.000 0.000 0.310 156 F C -2.965 173.109 175.800 0.457 0.000 1.112 156 F CA -2.201 56.021 58.000 0.370 0.000 0.986 156 F CB 2.394 41.504 39.000 0.182 0.000 1.285 156 F HN 0.453 nan 8.300 nan 0.000 0.440 157 P HA 0.196 nan 4.420 nan 0.000 0.281 157 P C -0.900 176.372 177.300 -0.046 0.000 1.281 157 P CA -0.285 62.365 63.100 -0.750 0.000 0.811 157 P CB 0.991 32.202 31.700 -0.814 0.000 1.154 158 E N 0.556 120.582 120.200 -0.290 0.000 2.418 158 E HA 0.128 4.478 4.350 0.000 0.000 0.261 158 E C -1.713 174.803 176.600 -0.141 0.000 1.070 158 E CA -0.621 55.658 56.400 -0.202 0.000 0.931 158 E CB -0.285 29.128 29.700 -0.479 0.000 0.954 158 E HN 0.422 nan 8.360 nan 0.000 0.439 159 P HA 0.335 nan 4.420 nan 0.000 0.285 159 P C -0.857 176.392 177.300 -0.085 0.000 1.285 159 P CA -0.633 62.415 63.100 -0.088 0.000 0.854 159 P CB 1.176 32.821 31.700 -0.092 0.000 1.180 160 V N 0.010 119.812 119.914 -0.187 0.000 2.628 160 V HA 0.424 4.544 4.120 0.000 0.000 0.306 160 V C -0.082 175.911 176.094 -0.167 0.000 1.045 160 V CA -0.255 61.882 62.300 -0.272 0.000 0.905 160 V CB 2.110 33.543 31.823 -0.649 0.000 0.997 160 V HN 0.604 nan 8.190 nan 0.000 0.436 161 T N 3.988 118.454 114.554 -0.145 0.000 2.779 161 T HA 0.577 4.927 4.350 0.000 0.000 0.280 161 T C -0.602 174.015 174.700 -0.138 0.000 0.987 161 T CA -0.275 61.756 62.100 -0.114 0.000 0.966 161 T CB 1.398 70.211 68.868 -0.092 0.000 0.933 161 T HN 0.346 nan 8.240 nan 0.000 0.442 162 V N 4.459 124.297 119.914 -0.126 0.000 2.417 162 V HA 0.716 4.836 4.120 0.000 0.000 0.291 162 V C 0.446 176.435 176.094 -0.175 0.000 1.024 162 V CA -0.707 61.480 62.300 -0.187 0.000 0.861 162 V CB 1.654 33.382 31.823 -0.159 0.000 0.985 162 V HN 1.110 nan 8.190 nan 0.000 0.436 163 T N 0.483 114.879 114.554 -0.262 0.000 2.901 163 T HA 0.723 5.073 4.350 0.000 0.000 0.293 163 T C -1.417 173.080 174.700 -0.338 0.000 1.084 163 T CA -0.759 61.240 62.100 -0.169 0.000 1.008 163 T CB 1.833 70.657 68.868 -0.074 0.000 1.170 163 T HN 0.425 nan 8.240 nan 0.000 0.509 164 W N 0.799 122.084 121.300 -0.024 0.000 2.587 164 W HA 0.546 5.206 4.660 0.000 0.000 0.324 164 W C -0.049 176.465 176.519 -0.009 0.000 1.040 164 W CA -0.456 56.878 57.345 -0.018 0.000 1.222 164 W CB 0.913 30.356 29.460 -0.028 0.000 1.381 164 W HN 0.798 nan 8.180 nan 0.000 0.483 165 N N 1.979 120.799 118.700 0.201 0.000 2.714 165 N HA -0.249 4.491 4.740 0.000 0.000 0.252 165 N C 0.263 175.815 175.510 0.069 0.000 1.014 165 N CA 1.666 54.790 53.050 0.124 0.000 0.735 165 N CB -1.620 36.949 38.487 0.137 0.000 0.924 165 N HN 0.553 nan 8.380 nan 0.000 0.540 166 S N -3.194 112.523 115.700 0.029 0.000 3.380 166 S HA -0.168 4.302 4.470 0.000 0.000 0.300 166 S C 1.359 175.968 174.600 0.014 0.000 1.255 166 S CA 1.810 60.013 58.200 0.005 0.000 0.963 166 S CB -1.458 61.747 63.200 0.007 0.000 1.106 166 S HN 1.667 nan 8.310 nan 0.000 0.629 167 G N -0.307 108.516 108.800 0.039 0.000 2.213 167 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 167 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 167 G C 0.872 175.801 174.900 0.050 0.000 0.992 167 G CA 0.848 45.973 45.100 0.042 0.000 0.632 167 G HN 1.660 nan 8.290 nan 0.000 0.511 168 S N -0.581 115.151 115.700 0.053 0.000 2.515 168 S HA 0.310 4.780 4.470 0.000 0.000 0.231 168 S C 1.099 175.729 174.600 0.050 0.000 0.987 168 S CA 0.864 59.090 58.200 0.044 0.000 0.936 168 S CB 0.175 63.399 63.200 0.041 0.000 0.766 168 S HN 0.783 nan 8.310 nan 0.000 0.528 169 L N 2.700 123.971 121.223 0.080 0.000 2.371 169 L HA 0.386 4.726 4.340 0.000 0.000 0.262 169 L C 0.798 177.708 176.870 0.066 0.000 1.054 169 L CA -0.175 54.706 54.840 0.068 0.000 0.924 169 L CB 1.036 43.157 42.059 0.103 0.000 1.295 169 L HN 0.476 nan 8.230 nan 0.000 0.441 170 S N -0.779 114.934 115.700 0.022 0.000 2.505 170 S HA 0.162 4.632 4.470 0.000 0.000 0.216 170 S C 0.732 175.304 174.600 -0.046 0.000 1.018 170 S CA -0.337 57.869 58.200 0.009 0.000 0.911 170 S CB 0.348 63.553 63.200 0.009 0.000 0.818 170 S HN 0.444 nan 8.310 nan 0.000 0.497 171 S N 1.287 116.950 115.700 -0.061 0.000 2.565 171 S HA 0.555 5.025 4.470 0.000 0.000 0.276 171 S C 1.152 175.662 174.600 -0.151 0.000 1.326 171 S CA 0.112 58.257 58.200 -0.092 0.000 1.045 171 S CB 0.687 63.846 63.200 -0.067 0.000 0.918 171 S HN 1.168 nan 8.310 nan 0.000 0.505 172 G N 0.587 109.273 108.800 -0.190 0.000 2.153 172 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 172 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 172 G C 0.101 174.775 174.900 -0.377 0.000 0.994 172 G CA 0.235 45.183 45.100 -0.254 0.000 0.698 172 G HN 1.406 nan 8.290 nan 0.000 0.521 173 V N -2.240 117.441 119.914 -0.388 0.000 2.472 173 V HA 0.830 4.950 4.120 0.000 0.000 0.290 173 V C -0.071 175.721 176.094 -0.503 0.000 1.037 173 V CA -1.332 60.755 62.300 -0.355 0.000 0.908 173 V CB 1.618 33.365 31.823 -0.128 0.000 0.985 173 V HN 0.306 nan 8.190 nan 0.000 0.454 174 H N 2.662 121.664 119.070 -0.112 0.000 2.860 174 H HA 0.447 5.003 4.556 0.000 0.000 0.312 174 H C -0.511 174.638 175.328 -0.298 0.000 0.995 174 H CA -0.382 55.493 56.048 -0.288 0.000 1.311 174 H CB 1.727 31.238 29.762 -0.417 0.000 1.478 174 H HN 0.790 nan 8.280 nan 0.000 0.508 175 T N 4.581 119.058 114.554 -0.129 0.000 2.744 175 T HA 0.283 4.633 4.350 0.000 0.000 0.291 175 T C 0.303 174.915 174.700 -0.146 0.000 0.957 175 T CA -0.399 61.691 62.100 -0.017 0.000 1.002 175 T CB 0.189 69.089 68.868 0.054 0.000 0.919 175 T HN 0.180 nan 8.240 nan 0.000 0.468 176 F N 3.806 123.827 119.950 0.117 0.000 2.394 176 F HA 0.381 4.908 4.527 0.000 0.000 0.340 176 F C -1.746 174.107 175.800 0.087 0.000 1.105 176 F CA -2.582 55.475 58.000 0.095 0.000 1.124 176 F CB 0.392 39.445 39.000 0.088 0.000 1.145 176 F HN 0.339 nan 8.300 nan 0.000 0.505 177 P HA 0.028 nan 4.420 nan 0.000 0.263 177 P C -0.697 176.720 177.300 0.194 0.000 1.175 177 P CA -0.060 63.140 63.100 0.167 0.000 0.761 177 P CB 0.341 32.125 31.700 0.140 0.000 0.794 178 A N 3.307 126.229 122.820 0.170 0.000 2.483 178 A HA 0.328 4.648 4.320 0.000 0.000 0.238 178 A C -0.068 177.657 177.584 0.235 0.000 1.070 178 A CA 0.053 52.214 52.037 0.207 0.000 0.770 178 A CB 0.110 19.204 19.000 0.157 0.000 1.008 178 A HN 0.394 nan 8.150 nan 0.000 0.497 179 V N 3.199 123.247 119.914 0.223 0.000 2.604 179 V HA 0.343 4.463 4.120 0.000 0.000 0.305 179 V C -0.062 176.096 176.094 0.106 0.000 1.043 179 V CA -0.590 61.807 62.300 0.162 0.000 0.888 179 V CB 1.719 33.595 31.823 0.089 0.000 0.995 179 V HN 0.817 nan 8.190 nan 0.000 0.429 180 L N 3.721 124.947 121.223 0.004 0.000 2.312 180 L HA 0.593 4.933 4.340 0.000 0.000 0.281 180 L C -0.459 176.322 176.870 -0.149 0.000 1.070 180 L CA -0.281 54.413 54.840 -0.242 0.000 0.805 180 L CB 1.601 43.466 42.059 -0.323 0.000 1.174 180 L HN 0.787 nan 8.230 nan 0.000 0.434 181 Q N 3.133 122.829 119.800 -0.173 0.000 2.414 181 Q HA 0.220 4.561 4.340 0.000 0.000 0.256 181 Q C -0.349 175.572 176.000 -0.132 0.000 0.974 181 Q CA -0.443 55.291 55.803 -0.114 0.000 0.723 181 Q CB 1.175 29.870 28.738 -0.070 0.000 1.281 181 Q HN 0.629 nan 8.270 nan 0.000 0.470 182 S N 3.315 118.936 115.700 -0.132 0.000 3.386 182 S HA -0.210 4.260 4.470 0.000 0.000 0.403 182 S C -0.127 174.361 174.600 -0.187 0.000 0.893 182 S CA 0.829 58.947 58.200 -0.137 0.000 1.336 182 S CB -1.531 61.611 63.200 -0.096 0.000 0.925 182 S HN 0.940 nan 8.310 nan 0.000 0.589 183 D N -1.283 118.958 120.400 -0.265 0.000 2.911 183 D HA -0.176 4.464 4.640 0.000 0.000 0.199 183 D C -0.029 176.043 176.300 -0.381 0.000 1.041 183 D CA 1.884 55.644 54.000 -0.401 0.000 1.013 183 D CB -1.153 39.433 40.800 -0.357 0.000 1.093 183 D HN 0.825 nan 8.370 nan 0.000 0.431 184 L N 0.270 121.332 121.223 -0.268 0.000 2.386 184 L HA 0.459 4.799 4.340 0.000 0.000 0.271 184 L C -0.311 176.382 176.870 -0.295 0.000 0.993 184 L CA -1.009 53.724 54.840 -0.180 0.000 0.819 184 L CB 1.467 43.467 42.059 -0.098 0.000 1.294 184 L HN -0.204 nan 8.230 nan 0.000 0.414 185 Y N 0.688 120.805 120.300 -0.305 0.000 2.320 185 Y HA 0.473 5.023 4.550 0.000 0.000 0.324 185 Y C 0.490 176.052 175.900 -0.563 0.000 1.190 185 Y CA -0.209 57.574 58.100 -0.529 0.000 1.215 185 Y CB 1.843 39.753 38.460 -0.916 0.000 1.221 185 Y HN 0.386 nan 8.280 nan 0.000 0.486 186 T N 5.014 119.529 114.554 -0.064 0.000 2.881 186 T HA 0.642 4.992 4.350 0.000 0.000 0.290 186 T C -1.094 173.709 174.700 0.172 0.000 1.000 186 T CA -0.795 61.343 62.100 0.064 0.000 0.978 186 T CB 0.871 69.774 68.868 0.059 0.000 0.997 186 T HN 0.620 nan 8.240 nan 0.000 0.443 187 L N 0.045 121.424 121.223 0.260 0.000 2.341 187 L HA 1.002 5.343 4.340 0.000 0.000 0.254 187 L C -1.113 175.885 176.870 0.213 0.000 1.040 187 L CA -0.712 54.275 54.840 0.245 0.000 0.837 187 L CB 2.331 44.559 42.059 0.282 0.000 1.425 187 L HN 0.606 nan 8.230 nan 0.000 0.414 188 S N 0.274 116.121 115.700 0.245 0.000 2.568 188 S HA 0.730 5.200 4.470 0.000 0.000 0.293 188 S C -1.181 173.680 174.600 0.435 0.000 1.089 188 S CA -0.380 57.972 58.200 0.254 0.000 0.945 188 S CB 1.960 65.223 63.200 0.104 0.000 1.077 188 S HN 0.807 nan 8.310 nan 0.000 0.485 189 S N 1.571 117.517 115.700 0.411 0.000 2.538 189 S HA 0.714 5.184 4.470 0.000 0.000 0.288 189 S C -0.999 173.923 174.600 0.537 0.000 1.108 189 S CA -0.549 57.952 58.200 0.500 0.000 0.971 189 S CB 1.186 64.653 63.200 0.444 0.000 1.041 189 S HN 0.873 nan 8.310 nan 0.000 0.483 190 S N 2.854 118.808 115.700 0.423 0.000 2.503 190 S HA 0.813 5.283 4.470 0.000 0.000 0.301 190 S C -0.895 173.596 174.600 -0.182 0.000 1.087 190 S CA -0.697 57.604 58.200 0.167 0.000 1.042 190 S CB 1.573 64.921 63.200 0.246 0.000 1.043 190 S HN 0.783 nan 8.310 nan 0.000 0.489 191 V N 2.631 122.186 119.914 -0.598 0.000 2.588 191 V HA 0.689 4.809 4.120 0.000 0.000 0.304 191 V C -0.835 174.962 176.094 -0.495 0.000 1.042 191 V CA -0.181 61.649 62.300 -0.783 0.000 0.877 191 V CB 2.150 33.058 31.823 -1.525 0.000 0.996 191 V HN 1.136 nan 8.190 nan 0.000 0.425 192 T N 6.525 120.879 114.554 -0.332 0.000 2.770 192 T HA 0.664 5.014 4.350 0.000 0.000 0.283 192 T C -0.388 174.200 174.700 -0.187 0.000 0.988 192 T CA -0.349 61.621 62.100 -0.216 0.000 0.957 192 T CB 1.231 70.029 68.868 -0.117 0.000 0.930 192 T HN 0.958 nan 8.240 nan 0.000 0.443 193 V N 1.298 121.121 119.914 -0.151 0.000 3.074 193 V HA 0.818 4.938 4.120 0.000 0.000 0.314 193 V C -3.050 173.031 176.094 -0.022 0.000 1.117 193 V CA -3.434 58.817 62.300 -0.082 0.000 1.014 193 V CB 1.581 33.365 31.823 -0.064 0.000 1.057 193 V HN 0.451 nan 8.190 nan 0.000 0.438 194 P HA 0.282 nan 4.420 nan 0.000 0.269 194 P C 0.644 177.985 177.300 0.067 0.000 1.215 194 P CA 0.127 63.243 63.100 0.027 0.000 0.780 194 P CB 0.743 32.456 31.700 0.023 0.000 0.898 195 S N 0.466 116.208 115.700 0.071 0.000 2.423 195 S HA -0.112 4.358 4.470 0.000 0.000 0.231 195 S C 1.710 176.361 174.600 0.085 0.000 1.014 195 S CA 1.464 59.726 58.200 0.104 0.000 0.965 195 S CB -0.784 62.465 63.200 0.081 0.000 0.785 195 S HN 0.653 nan 8.310 nan 0.000 0.495 196 S N 0.568 116.302 115.700 0.056 0.000 2.547 196 S HA -0.018 4.452 4.470 0.000 0.000 0.235 196 S C 1.413 176.041 174.600 0.047 0.000 0.980 196 S CA 0.987 59.210 58.200 0.038 0.000 0.941 196 S CB -0.417 62.799 63.200 0.026 0.000 0.763 196 S HN 0.413 nan 8.310 nan 0.000 0.532 197 T N -0.495 114.108 114.554 0.082 0.000 3.034 197 T HA 0.216 4.566 4.350 0.000 0.000 0.248 197 T C -0.350 174.455 174.700 0.175 0.000 1.040 197 T CA 0.052 62.213 62.100 0.102 0.000 1.107 197 T CB 0.030 68.951 68.868 0.089 0.000 0.932 197 T HN 0.654 nan 8.240 nan 0.000 0.474 198 W N 3.320 124.618 121.300 -0.004 0.000 2.883 198 W HA 0.468 5.128 4.660 0.000 0.000 0.335 198 W C -2.487 174.035 176.519 0.005 0.000 1.083 198 W CA -2.165 55.181 57.345 0.003 0.000 1.233 198 W CB 1.763 31.222 29.460 -0.003 0.000 1.412 198 W HN -0.213 nan 8.180 nan 0.000 0.490 199 P HA 0.014 nan 4.420 nan 0.000 0.256 199 P C 0.884 177.942 177.300 -0.402 0.000 1.384 199 P CA 0.512 62.946 63.100 -1.111 0.000 0.879 199 P CB 0.147 31.078 31.700 -1.281 0.000 1.403 200 S N -0.405 115.179 115.700 -0.192 0.000 2.428 200 S HA -0.055 4.415 4.470 0.000 0.000 0.230 200 S C 1.561 176.137 174.600 -0.039 0.000 1.014 200 S CA 0.805 58.947 58.200 -0.097 0.000 0.957 200 S CB -0.456 62.711 63.200 -0.055 0.000 0.784 200 S HN 0.242 nan 8.310 nan 0.000 0.499 201 E N -0.150 120.054 120.200 0.008 0.000 2.453 201 E HA 0.218 4.568 4.350 0.000 0.000 0.211 201 E C -0.863 175.787 176.600 0.082 0.000 0.897 201 E CA 0.078 56.506 56.400 0.046 0.000 1.063 201 E CB 0.934 30.671 29.700 0.061 0.000 1.080 201 E HN 0.345 nan 8.360 nan 0.000 0.512 202 T N 0.336 114.972 114.554 0.136 0.000 0.679 202 T HA -0.081 4.269 4.350 0.000 0.000 0.761 202 T C -1.132 173.727 174.700 0.265 0.000 0.989 202 T CA -0.296 61.922 62.100 0.195 0.000 4.013 202 T CB -0.130 68.811 68.868 0.121 0.000 2.270 202 T HN -0.039 nan 8.240 nan 0.000 0.397 203 V N 4.390 124.528 119.914 0.373 0.000 2.407 203 V HA 0.829 4.949 4.120 0.000 0.000 0.291 203 V C 0.388 176.675 176.094 0.322 0.000 1.018 203 V CA -0.238 62.251 62.300 0.314 0.000 0.842 203 V CB 1.985 33.920 31.823 0.186 0.000 0.996 203 V HN 1.005 nan 8.190 nan 0.000 0.426 204 T N 4.233 118.960 114.554 0.288 0.000 2.886 204 T HA 0.478 4.828 4.350 0.000 0.000 0.292 204 T C -0.228 174.495 174.700 0.037 0.000 1.012 204 T CA -0.501 61.702 62.100 0.172 0.000 0.982 204 T CB 1.033 69.954 68.868 0.090 0.000 1.018 204 T HN 1.029 nan 8.240 nan 0.000 0.451 205 c N 4.284 122.717 118.600 -0.278 0.000 2.405 205 c HA 0.819 5.390 4.570 0.000 0.000 0.365 205 c C -0.189 173.653 174.090 -0.413 0.000 1.233 205 c CA -0.852 55.015 56.329 -0.771 0.000 2.230 205 c CB -0.883 40.788 42.510 -1.398 0.000 2.443 205 c HN 0.944 nan 8.230 nan 0.000 0.556 206 N N 1.729 120.191 118.700 -0.397 0.000 2.442 206 N HA 0.593 5.333 4.740 0.000 0.000 0.274 206 N C -1.315 174.047 175.510 -0.246 0.000 1.002 206 N CA -0.541 52.366 53.050 -0.239 0.000 0.910 206 N CB 1.902 40.292 38.487 -0.161 0.000 1.244 206 N HN 0.628 nan 8.380 nan 0.000 0.492 207 V N 1.061 120.853 119.914 -0.203 0.000 2.409 207 V HA 0.807 4.927 4.120 0.000 0.000 0.291 207 V C -0.299 175.708 176.094 -0.144 0.000 1.020 207 V CA -0.806 61.377 62.300 -0.194 0.000 0.848 207 V CB 1.138 32.837 31.823 -0.208 0.000 0.990 207 V HN 0.815 nan 8.190 nan 0.000 0.430 208 A N 3.353 126.094 122.820 -0.132 0.000 2.331 208 A HA 0.688 5.008 4.320 0.000 0.000 0.320 208 A C -0.549 176.992 177.584 -0.072 0.000 1.138 208 A CA -0.481 51.501 52.037 -0.092 0.000 0.790 208 A CB 0.703 19.650 19.000 -0.087 0.000 1.206 208 A HN 0.975 nan 8.150 nan 0.000 0.470 209 H N 5.541 124.510 119.070 -0.168 0.000 2.675 209 H HA 0.267 4.823 4.556 0.000 0.000 0.258 209 H C -2.099 173.163 175.328 -0.110 0.000 1.271 209 H CA -1.883 54.058 56.048 -0.178 0.000 1.462 209 H CB 1.628 31.278 29.762 -0.187 0.000 1.467 209 H HN 0.489 nan 8.280 nan 0.000 0.501 210 P HA -0.119 nan 4.420 nan 0.000 0.220 210 P C 1.347 178.473 177.300 -0.290 0.000 1.148 210 P CA 1.078 64.048 63.100 -0.216 0.000 0.803 210 P CB 0.262 31.865 31.700 -0.160 0.000 0.782 211 A N 0.996 123.508 122.820 -0.513 0.000 1.933 211 A HA -0.133 4.187 4.320 0.000 0.000 0.218 211 A C 2.209 179.632 177.584 -0.269 0.000 1.175 211 A CA 2.233 54.025 52.037 -0.408 0.000 0.628 211 A CB -1.236 17.492 19.000 -0.453 0.000 0.814 211 A HN 0.413 nan 8.150 nan 0.000 0.444 212 S N -2.206 113.320 115.700 -0.291 0.000 2.554 212 S HA 0.304 4.774 4.470 0.000 0.000 0.226 212 S C 0.478 175.078 174.600 -0.000 0.000 0.980 212 S CA 0.704 58.904 58.200 0.001 0.000 0.939 212 S CB -0.259 63.082 63.200 0.236 0.000 0.832 212 S HN 0.825 nan 8.310 nan 0.000 0.486 213 S N 0.652 116.317 115.700 -0.059 0.000 3.698 213 S HA -0.124 4.346 4.470 0.000 0.000 0.338 213 S C -0.009 174.583 174.600 -0.013 0.000 1.089 213 S CA 0.945 59.122 58.200 -0.039 0.000 0.991 213 S CB -2.410 60.774 63.200 -0.027 0.000 0.909 213 S HN 0.778 nan 8.310 nan 0.000 0.485 214 T N 1.625 116.182 114.554 0.004 0.000 2.829 214 T HA 0.607 4.957 4.350 0.000 0.000 0.280 214 T C -0.228 174.464 174.700 -0.013 0.000 0.999 214 T CA -0.668 61.440 62.100 0.013 0.000 0.983 214 T CB 2.071 70.969 68.868 0.050 0.000 0.968 214 T HN 0.354 nan 8.240 nan 0.000 0.446 215 K N 2.285 122.667 120.400 -0.030 0.000 2.378 215 K HA 0.723 5.043 4.320 0.000 0.000 0.252 215 K C -1.684 174.882 176.600 -0.056 0.000 0.931 215 K CA -0.702 55.554 56.287 -0.051 0.000 0.794 215 K CB 1.533 34.002 32.500 -0.052 0.000 1.181 215 K HN 0.388 nan 8.250 nan 0.000 0.425 216 V N 2.916 122.782 119.914 -0.079 0.000 2.656 216 V HA 0.351 4.471 4.120 0.000 0.000 0.307 216 V C -1.165 174.872 176.094 -0.096 0.000 1.051 216 V CA -0.963 61.288 62.300 -0.081 0.000 0.893 216 V CB 1.988 33.752 31.823 -0.099 0.000 0.999 216 V HN 0.802 nan 8.190 nan 0.000 0.426 217 D N 3.300 123.657 120.400 -0.073 0.000 2.344 217 D HA 0.430 5.070 4.640 0.000 0.000 0.239 217 D C -0.525 175.744 176.300 -0.052 0.000 1.064 217 D CA -0.530 53.427 54.000 -0.073 0.000 0.829 217 D CB 2.511 43.285 40.800 -0.044 0.000 1.129 217 D HN 0.357 nan 8.370 nan 0.000 0.506 218 K N 2.058 122.417 120.400 -0.068 0.000 2.449 218 K HA 0.220 4.540 4.320 0.000 0.000 0.257 218 K C -0.495 176.122 176.600 0.028 0.000 0.989 218 K CA -0.601 55.675 56.287 -0.018 0.000 0.916 218 K CB 0.775 33.261 32.500 -0.025 0.000 1.136 218 K HN 0.047 nan 8.250 nan 0.000 0.439 219 K N 4.235 124.677 120.400 0.071 0.000 2.379 219 K HA 0.186 4.506 4.320 0.000 0.000 0.284 219 K C -0.093 176.618 176.600 0.185 0.000 1.044 219 K CA -0.407 55.959 56.287 0.133 0.000 0.974 219 K CB 0.573 33.144 32.500 0.119 0.000 0.962 219 K HN 0.405 nan 8.250 nan 0.000 0.474 220 I N 5.001 125.729 120.570 0.264 0.000 2.308 220 I HA 0.032 4.202 4.170 0.000 0.000 0.293 220 I C 0.361 176.778 176.117 0.500 0.000 1.078 220 I CA -0.363 61.122 61.300 0.308 0.000 1.292 220 I CB 0.024 38.145 38.000 0.201 0.000 1.423 220 I HN 0.310 nan 8.210 nan 0.000 0.493 221 V N 6.498 126.637 119.914 0.376 0.000 2.630 221 V HA 0.668 4.788 4.120 0.000 0.000 0.305 221 V C -2.288 174.025 176.094 0.364 0.000 1.046 221 V CA -2.005 60.486 62.300 0.317 0.000 0.934 221 V CB 1.207 33.122 31.823 0.154 0.000 1.003 221 V HN 0.529 nan 8.190 nan 0.000 0.451 222 P HA 0.208 nan 4.420 nan 0.000 0.266 222 P C -0.286 177.098 177.300 0.140 0.000 1.195 222 P CA -0.104 63.107 63.100 0.185 0.000 0.768 222 P CB 0.498 32.127 31.700 -0.118 0.000 0.838 223 R N 0.000 120.593 120.500 0.156 0.000 2.786 223 R HA 0.000 4.340 4.340 0.000 0.000 0.208 223 R CA 0.000 56.162 56.100 0.103 0.000 0.921 223 R CB 0.000 30.361 30.300 0.102 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535