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 3bh3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKQQEVRQRA FAMPLTSPAF PPGPYRFVNR EYMIITYRTD PAAIEAVLPE DATA SEQUENCE PLQMAEPVVR YEFIRMPDST GFGDYSESGQ VIPVTFRGER GSYTLAMFLD DATA SEQUENCE DQPPLAGGRE LWGFPKKAGK PRLEVHQDTL VGSLDFGPVR IATGTMGYKY DATA SEQUENCE EALDRSALLA SLAEPNFLLK IIPHVDGSPR ICELVRYHTT DVAIKGAWSA DATA SEQUENCE PGSLELHPHA LAPVAALPVL EVLSARHFVC DLTLDLGTVV FDYLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 2.751 123.151 120.400 0.000 0.000 2.336 2 K HA 0.109 4.427 4.320 -0.004 0.000 0.262 2 K C 0.854 177.455 176.600 0.001 0.000 0.992 2 K CA 0.117 56.404 56.287 0.001 0.000 0.927 2 K CB 0.321 32.821 32.500 0.000 0.000 0.956 2 K HN 0.730 nan 8.250 nan 0.000 0.495 3 Q N 0.362 120.163 119.800 0.002 0.000 2.488 3 Q HA -0.171 4.166 4.340 -0.004 0.000 0.211 3 Q C 1.521 177.524 176.000 0.004 0.000 0.967 3 Q CA 0.953 56.758 55.803 0.003 0.000 0.926 3 Q CB 0.068 28.808 28.738 0.003 0.000 0.992 3 Q HN 0.573 nan 8.270 nan 0.000 0.506 4 Q N 1.489 121.291 119.800 0.003 0.000 2.163 4 Q HA -0.076 4.262 4.340 -0.004 0.000 0.198 4 Q C 1.749 177.751 176.000 0.004 0.000 0.954 4 Q CA 1.496 57.301 55.803 0.003 0.000 0.851 4 Q CB 0.145 28.884 28.738 0.002 0.000 0.928 4 Q HN 0.608 nan 8.270 nan 0.000 0.459 5 E N -0.892 119.310 120.200 0.002 0.000 2.106 5 E HA -0.137 4.210 4.350 -0.004 0.000 0.192 5 E C 1.672 178.274 176.600 0.004 0.000 0.984 5 E CA 1.236 57.638 56.400 0.002 0.000 0.806 5 E CB 0.152 29.852 29.700 -0.000 0.000 0.750 5 E HN 0.246 nan 8.360 nan 0.000 0.458 6 V N 0.914 120.831 119.914 0.004 0.000 2.332 6 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 6 V C 2.545 178.644 176.094 0.009 0.000 1.055 6 V CA 2.194 64.497 62.300 0.006 0.000 1.038 6 V CB -0.531 31.294 31.823 0.004 0.000 0.651 6 V HN 0.229 nan 8.190 nan 0.000 0.450 7 R N -1.012 119.494 120.500 0.009 0.000 2.193 7 R HA -0.080 4.258 4.340 -0.004 0.000 0.213 7 R C 2.348 178.658 176.300 0.017 0.000 1.055 7 R CA 0.927 57.035 56.100 0.013 0.000 0.995 7 R CB 0.001 30.307 30.300 0.011 0.000 0.893 7 R HN 0.582 nan 8.270 nan 0.000 0.459 8 Q N -0.525 119.283 119.800 0.013 0.000 2.033 8 Q HA -0.017 4.321 4.340 -0.004 0.000 0.196 8 Q C 1.957 177.968 176.000 0.018 0.000 0.970 8 Q CA 1.195 57.006 55.803 0.013 0.000 0.828 8 Q CB 0.155 28.896 28.738 0.005 0.000 0.895 8 Q HN 0.164 nan 8.270 nan 0.000 0.440 9 R N 0.419 120.928 120.500 0.015 0.000 2.152 9 R HA 0.015 4.352 4.340 -0.004 0.000 0.232 9 R C 0.413 176.741 176.300 0.047 0.000 1.117 9 R CA 0.475 56.587 56.100 0.019 0.000 0.981 9 R CB -0.256 30.049 30.300 0.009 0.000 0.870 9 R HN 0.104 nan 8.270 nan 0.000 0.451 10 A N 0.580 123.428 122.820 0.046 0.000 2.537 10 A HA 0.024 4.342 4.320 -0.004 0.000 0.260 10 A C 0.238 177.894 177.584 0.119 0.000 1.082 10 A CA 0.340 52.408 52.037 0.052 0.000 0.765 10 A CB -0.121 18.893 19.000 0.024 0.000 1.019 10 A HN 0.446 nan 8.150 nan 0.000 0.507 11 F N 2.483 122.390 119.950 -0.071 0.000 2.017 11 F HA 0.598 5.123 4.527 -0.004 0.000 0.245 11 F C 0.653 176.370 175.800 -0.137 0.000 1.060 11 F CA 0.635 58.582 58.000 -0.089 0.000 1.231 11 F CB 0.106 39.045 39.000 -0.103 0.000 1.527 11 F HN 0.695 nan 8.300 nan 0.000 0.636 12 A N 1.410 123.971 122.820 -0.431 0.000 2.498 12 A HA 0.668 4.985 4.320 -0.004 0.000 0.298 12 A C -0.967 176.472 177.584 -0.242 0.000 1.075 12 A CA -0.810 50.905 52.037 -0.537 0.000 0.714 12 A CB 1.088 19.371 19.000 -1.196 0.000 1.299 12 A HN 0.299 nan 8.150 nan 0.000 0.407 13 M N 2.729 122.239 119.600 -0.152 0.000 2.243 13 M HA 0.267 4.745 4.480 -0.004 0.000 0.341 13 M C -2.032 174.235 176.300 -0.054 0.000 1.130 13 M CA -1.214 54.044 55.300 -0.070 0.000 1.162 13 M CB 0.114 32.695 32.600 -0.031 0.000 1.497 13 M HN 0.445 nan 8.290 nan 0.000 0.456 14 P HA 0.025 nan 4.420 nan 0.000 0.275 14 P C 0.381 177.666 177.300 -0.024 0.000 1.227 14 P CA -0.361 62.727 63.100 -0.020 0.000 0.781 14 P CB 0.743 32.439 31.700 -0.007 0.000 0.906 15 L N 3.743 124.955 121.223 -0.018 0.000 2.021 15 L HA -0.219 4.118 4.340 -0.004 0.000 0.215 15 L C 1.979 178.847 176.870 -0.004 0.000 1.074 15 L CA 3.111 57.945 54.840 -0.011 0.000 0.760 15 L CB -1.544 40.511 42.059 -0.006 0.000 0.889 15 L HN 0.544 nan 8.230 nan 0.000 0.433 16 T N -4.996 109.556 114.554 -0.004 0.000 3.107 16 T HA 0.138 4.486 4.350 -0.004 0.000 0.249 16 T C 0.932 175.630 174.700 -0.003 0.000 1.096 16 T CA 0.499 62.597 62.100 -0.003 0.000 1.012 16 T CB -0.147 68.720 68.868 -0.002 0.000 0.977 16 T HN 0.274 nan 8.240 nan 0.000 0.527 17 S N 2.090 117.788 115.700 -0.003 0.000 2.708 17 S HA 0.401 4.869 4.470 -0.004 0.000 0.141 17 S C -3.048 171.551 174.600 -0.002 0.000 1.349 17 S CA -0.995 57.205 58.200 0.001 0.000 1.206 17 S CB 0.207 63.410 63.200 0.006 0.000 1.603 17 S HN 0.127 nan 8.310 nan 0.000 0.415 18 P HA 0.175 nan 4.420 nan 0.000 0.266 18 P C 0.762 178.039 177.300 -0.038 0.000 1.195 18 P CA 0.043 63.107 63.100 -0.060 0.000 0.768 18 P CB 0.576 32.246 31.700 -0.050 0.000 0.838 19 A N 3.203 125.993 122.820 -0.049 0.000 2.076 19 A HA 0.019 4.337 4.320 -0.004 0.000 0.220 19 A C 0.573 178.348 177.584 0.319 0.000 1.160 19 A CA 1.301 53.416 52.037 0.130 0.000 0.653 19 A CB -1.152 17.976 19.000 0.213 0.000 0.801 19 A HN 0.633 nan 8.150 nan 0.000 0.455 20 F N -4.023 116.051 119.950 0.205 0.000 2.665 20 F HA 0.716 5.240 4.527 -0.004 0.000 0.308 20 F C -3.388 172.642 175.800 0.383 0.000 1.112 20 F CA -2.959 55.225 58.000 0.307 0.000 0.972 20 F CB 1.087 40.347 39.000 0.433 0.000 1.295 20 F HN -0.223 nan 8.300 nan 0.000 0.440 21 P HA 0.433 nan 4.420 nan 0.000 0.283 21 P C -2.868 174.559 177.300 0.213 0.000 1.271 21 P CA -1.889 61.310 63.100 0.165 0.000 0.841 21 P CB 1.170 32.883 31.700 0.020 0.000 1.122 22 P HA 0.082 nan 4.420 nan 0.000 0.272 22 P C 0.606 177.621 177.300 -0.475 0.000 1.230 22 P CA 0.240 63.060 63.100 -0.467 0.000 0.788 22 P CB 0.316 31.550 31.700 -0.776 0.000 0.949 23 G N 1.331 109.658 108.800 -0.788 0.000 2.514 23 G HA2 0.339 4.297 3.960 -0.004 0.000 0.245 23 G HA3 0.339 4.297 3.960 -0.004 0.000 0.245 23 G C -1.898 172.712 174.900 -0.484 0.000 1.488 23 G CA -0.640 43.797 45.100 -1.106 0.000 1.063 23 G HN 0.483 nan 8.290 nan 0.000 0.557 24 P HA 0.175 nan 4.420 nan 0.000 0.271 24 P C -1.509 175.568 177.300 -0.371 0.000 1.218 24 P CA -0.100 62.824 63.100 -0.293 0.000 0.780 24 P CB 0.429 32.090 31.700 -0.065 0.000 0.901 25 Y N 1.399 121.796 120.300 0.161 0.000 2.627 25 Y HA 0.259 4.807 4.550 -0.004 0.000 0.347 25 Y C 1.353 177.336 175.900 0.138 0.000 1.099 25 Y CA -0.222 57.953 58.100 0.125 0.000 1.408 25 Y CB 0.165 38.880 38.460 0.424 0.000 1.247 25 Y HN 0.094 nan 8.280 nan 0.000 0.506 26 R N 2.655 123.181 120.500 0.043 0.000 2.404 26 R HA 0.441 4.779 4.340 -0.004 0.000 0.291 26 R C -1.602 174.636 176.300 -0.103 0.000 1.025 26 R CA -0.707 55.439 56.100 0.077 0.000 0.991 26 R CB 0.645 30.966 30.300 0.035 0.000 1.053 26 R HN 0.500 nan 8.270 nan 0.000 0.479 27 F N 1.909 121.942 119.950 0.138 0.000 2.507 27 F HA 0.326 4.851 4.527 -0.004 0.000 0.328 27 F C -0.218 175.636 175.800 0.089 0.000 1.136 27 F CA -0.740 57.328 58.000 0.113 0.000 0.930 27 F CB 1.978 41.045 39.000 0.112 0.000 1.166 27 F HN 0.009 nan 8.300 nan 0.000 0.436 28 V N 3.935 123.964 119.914 0.193 0.000 2.495 28 V HA 0.343 4.461 4.120 -0.004 0.000 0.298 28 V C -0.198 175.974 176.094 0.131 0.000 1.031 28 V CA -1.144 61.241 62.300 0.141 0.000 0.871 28 V CB 1.517 33.391 31.823 0.086 0.000 0.988 28 V HN 0.842 nan 8.190 nan 0.000 0.432 29 N N 2.206 120.985 118.700 0.131 0.000 2.754 29 N HA -0.181 4.556 4.740 -0.004 0.000 0.248 29 N C 0.310 175.882 175.510 0.104 0.000 1.093 29 N CA 0.703 53.823 53.050 0.117 0.000 0.699 29 N CB -0.742 37.801 38.487 0.092 0.000 1.016 29 N HN 0.785 nan 8.380 nan 0.000 0.552 30 R N 1.290 121.866 120.500 0.128 0.000 2.446 30 R HA 0.072 4.410 4.340 -0.004 0.000 0.314 30 R C 0.193 176.520 176.300 0.045 0.000 1.003 30 R CA 0.415 56.547 56.100 0.054 0.000 1.018 30 R CB 0.407 30.773 30.300 0.110 0.000 0.945 30 R HN 0.245 nan 8.270 nan 0.000 0.419 31 E N 4.057 124.207 120.200 -0.083 0.000 2.176 31 E HA 0.184 4.532 4.350 -0.004 0.000 0.267 31 E C -1.549 174.932 176.600 -0.198 0.000 0.893 31 E CA -0.728 55.661 56.400 -0.017 0.000 0.761 31 E CB 0.800 30.541 29.700 0.070 0.000 1.133 31 E HN 0.466 nan 8.360 nan 0.000 0.409 32 Y N 3.076 123.193 120.300 -0.305 0.000 2.377 32 Y HA 0.368 4.916 4.550 -0.003 0.000 0.339 32 Y C 0.052 175.864 175.900 -0.146 0.000 1.011 32 Y CA -0.829 57.025 58.100 -0.410 0.000 1.093 32 Y CB 1.914 39.694 38.460 -1.134 0.000 1.201 32 Y HN 0.485 nan 8.280 nan 0.000 0.455 33 M N 5.578 125.253 119.600 0.124 0.000 2.190 33 M HA 0.647 5.125 4.480 -0.004 0.000 0.312 33 M C -2.191 174.275 176.300 0.278 0.000 0.990 33 M CA -0.250 55.171 55.300 0.201 0.000 0.927 33 M CB 0.818 33.509 32.600 0.152 0.000 1.571 33 M HN 0.641 nan 8.290 nan 0.000 0.427 34 I N 6.120 126.856 120.570 0.277 0.000 2.447 34 I HA 0.434 4.601 4.170 -0.004 0.000 0.287 34 I C -0.854 175.414 176.117 0.251 0.000 1.023 34 I CA -0.803 60.649 61.300 0.253 0.000 1.083 34 I CB 1.946 40.100 38.000 0.256 0.000 1.245 34 I HN 0.611 nan 8.210 nan 0.000 0.434 35 I N 5.076 125.811 120.570 0.274 0.000 2.330 35 I HA 0.286 4.454 4.170 -0.004 0.000 0.289 35 I C 0.142 176.422 176.117 0.271 0.000 1.001 35 I CA -0.206 61.258 61.300 0.273 0.000 1.193 35 I CB 1.545 39.736 38.000 0.317 0.000 1.345 35 I HN 0.495 nan 8.210 nan 0.000 0.461 36 T N 7.654 122.327 114.554 0.199 0.000 2.799 36 T HA 0.567 4.915 4.350 -0.004 0.000 0.286 36 T C -0.587 174.226 174.700 0.189 0.000 0.973 36 T CA -0.218 61.961 62.100 0.131 0.000 1.035 36 T CB 0.717 69.628 68.868 0.072 0.000 0.932 36 T HN 0.460 nan 8.240 nan 0.000 0.469 37 Y N 0.581 120.922 120.300 0.069 0.000 2.524 37 Y HA 0.694 5.242 4.550 -0.004 0.000 0.347 37 Y C -0.499 175.426 175.900 0.043 0.000 1.005 37 Y CA -1.687 56.443 58.100 0.050 0.000 1.025 37 Y CB 1.280 39.766 38.460 0.042 0.000 1.275 37 Y HN 0.511 nan 8.280 nan 0.000 0.460 38 R N 2.337 122.959 120.500 0.203 0.000 2.308 38 R HA 0.559 4.897 4.340 -0.004 0.000 0.305 38 R C -0.803 175.617 176.300 0.200 0.000 1.053 38 R CA -0.011 56.158 56.100 0.115 0.000 0.957 38 R CB 1.177 31.528 30.300 0.086 0.000 1.022 38 R HN 1.022 nan 8.270 nan 0.000 0.461 39 T N 1.289 115.917 114.554 0.124 0.000 2.883 39 T HA 0.132 4.479 4.350 -0.004 0.000 0.284 39 T C -1.207 173.545 174.700 0.087 0.000 1.041 39 T CA -0.695 61.501 62.100 0.160 0.000 1.007 39 T CB 1.302 70.280 68.868 0.182 0.000 1.220 39 T HN 0.670 nan 8.240 nan 0.000 0.552 40 D N 1.149 121.597 120.400 0.080 0.000 2.371 40 D HA 0.285 4.923 4.640 -0.004 0.000 0.256 40 D C -1.583 174.742 176.300 0.042 0.000 1.193 40 D CA -1.874 52.157 54.000 0.052 0.000 0.881 40 D CB 1.503 42.331 40.800 0.046 0.000 1.143 40 D HN 0.123 nan 8.370 nan 0.000 0.473 41 P HA -0.123 nan 4.420 nan 0.000 0.216 41 P C 0.955 178.267 177.300 0.021 0.000 1.150 41 P CA 1.392 64.505 63.100 0.021 0.000 0.837 41 P CB 0.098 31.807 31.700 0.015 0.000 0.786 42 A N 0.083 122.916 122.820 0.021 0.000 1.978 42 A HA -0.134 4.184 4.320 -0.004 0.000 0.220 42 A C 2.313 179.912 177.584 0.026 0.000 1.170 42 A CA 2.083 54.132 52.037 0.020 0.000 0.636 42 A CB -1.528 17.483 19.000 0.018 0.000 0.810 42 A HN 0.221 nan 8.150 nan 0.000 0.448 43 A N -0.260 122.581 122.820 0.035 0.000 1.968 43 A HA 0.017 4.335 4.320 -0.004 0.000 0.217 43 A C 2.056 179.670 177.584 0.049 0.000 1.169 43 A CA 1.314 53.378 52.037 0.045 0.000 0.638 43 A CB -0.503 18.532 19.000 0.058 0.000 0.812 43 A HN 0.495 nan 8.150 nan 0.000 0.446 44 I N -0.736 119.860 120.570 0.044 0.000 2.315 44 I HA -0.212 3.956 4.170 -0.004 0.000 0.248 44 I C 2.381 178.517 176.117 0.033 0.000 1.117 44 I CA 1.401 62.728 61.300 0.044 0.000 1.404 44 I CB -0.267 37.753 38.000 0.032 0.000 1.071 44 I HN 0.378 nan 8.210 nan 0.000 0.419 45 E N 0.775 120.987 120.200 0.020 0.000 2.216 45 E HA -0.088 4.260 4.350 -0.004 0.000 0.192 45 E C 2.300 178.906 176.600 0.010 0.000 0.988 45 E CA 0.845 57.249 56.400 0.006 0.000 0.834 45 E CB -0.060 29.641 29.700 0.001 0.000 0.772 45 E HN 0.457 nan 8.360 nan 0.000 0.479 46 A N 0.687 123.519 122.820 0.021 0.000 2.024 46 A HA -0.151 4.167 4.320 -0.004 0.000 0.220 46 A C 2.224 179.826 177.584 0.030 0.000 1.164 46 A CA 1.744 53.795 52.037 0.024 0.000 0.643 46 A CB -0.312 18.706 19.000 0.029 0.000 0.806 46 A HN 0.269 nan 8.150 nan 0.000 0.451 47 V N -4.531 115.408 119.914 0.043 0.000 3.502 47 V HA 0.442 4.560 4.120 -0.004 0.000 0.288 47 V C 0.354 176.491 176.094 0.071 0.000 1.461 47 V CA -0.379 61.963 62.300 0.071 0.000 1.029 47 V CB -0.248 31.638 31.823 0.106 0.000 0.843 47 V HN 0.163 nan 8.190 nan 0.000 0.438 48 L N 4.574 125.800 121.223 0.006 0.000 2.278 48 L HA 0.633 4.971 4.340 -0.004 0.000 0.287 48 L C -2.271 174.515 176.870 -0.141 0.000 1.072 48 L CA -1.911 52.861 54.840 -0.115 0.000 0.819 48 L CB 0.820 42.816 42.059 -0.105 0.000 1.176 48 L HN 0.177 nan 8.230 nan 0.000 0.435 49 P HA 0.207 nan 4.420 nan 0.000 0.287 49 P C -0.807 176.437 177.300 -0.093 0.000 1.294 49 P CA -0.492 62.544 63.100 -0.107 0.000 0.776 49 P CB 0.706 32.350 31.700 -0.092 0.000 0.889 50 E N 4.693 124.870 120.200 -0.039 0.000 2.415 50 E HA 0.015 4.363 4.350 -0.004 0.000 0.262 50 E C -1.282 175.265 176.600 -0.088 0.000 1.038 50 E CA -1.268 55.087 56.400 -0.075 0.000 0.921 50 E CB 0.345 30.008 29.700 -0.062 0.000 0.950 50 E HN 0.431 nan 8.360 nan 0.000 0.438 51 P HA 0.017 nan 4.420 nan 0.000 0.245 51 P C -0.159 177.059 177.300 -0.136 0.000 1.212 51 P CA 0.084 63.025 63.100 -0.264 0.000 0.774 51 P CB 0.251 31.713 31.700 -0.397 0.000 0.999 52 L N 0.661 121.770 121.223 -0.189 0.000 2.490 52 L HA 0.117 4.455 4.340 -0.004 0.000 0.274 52 L C 0.694 177.472 176.870 -0.153 0.000 1.201 52 L CA 0.733 55.446 54.840 -0.212 0.000 0.869 52 L CB -0.691 41.150 42.059 -0.364 0.000 1.123 52 L HN 0.067 nan 8.230 nan 0.000 0.484 53 Q N 2.531 122.261 119.800 -0.117 0.000 2.365 53 Q HA 0.454 4.792 4.340 -0.004 0.000 0.269 53 Q C -0.488 175.477 176.000 -0.058 0.000 1.061 53 Q CA -0.624 55.128 55.803 -0.085 0.000 0.816 53 Q CB 1.911 30.604 28.738 -0.076 0.000 1.325 53 Q HN 0.639 nan 8.270 nan 0.000 0.446 54 M N 2.932 122.504 119.600 -0.046 0.000 2.239 54 M HA 0.365 4.843 4.480 -0.004 0.000 0.348 54 M C -0.693 175.600 176.300 -0.013 0.000 1.239 54 M CA 0.262 55.548 55.300 -0.023 0.000 1.114 54 M CB 0.649 33.238 32.600 -0.018 0.000 1.641 54 M HN 0.881 nan 8.290 nan 0.000 0.453 55 A N 4.193 127.013 122.820 -0.000 0.000 3.774 55 A HA 0.371 4.689 4.320 -0.004 0.000 0.171 55 A C -0.297 177.288 177.584 0.001 0.000 1.655 55 A CA -0.231 51.807 52.037 0.002 0.000 1.543 55 A CB -0.196 18.811 19.000 0.012 0.000 1.659 55 A HN 0.789 nan 8.150 nan 0.000 0.636 56 E N 1.196 121.397 120.200 0.002 0.000 2.398 56 E HA 0.133 4.481 4.350 -0.004 0.000 0.263 56 E C -2.479 174.119 176.600 -0.004 0.000 1.046 56 E CA -1.348 55.051 56.400 -0.001 0.000 0.908 56 E CB 0.059 29.758 29.700 -0.001 0.000 0.963 56 E HN 0.263 nan 8.360 nan 0.000 0.431 57 P HA 0.070 nan 4.420 nan 0.000 0.220 57 P C -0.273 177.012 177.300 -0.025 0.000 1.806 57 P CA -0.202 62.895 63.100 -0.004 0.000 0.976 57 P CB -0.108 31.597 31.700 0.008 0.000 1.952 58 V N -0.895 118.987 119.914 -0.053 0.000 2.864 58 V HA 0.673 4.791 4.120 -0.004 0.000 0.314 58 V C -0.590 175.380 176.094 -0.207 0.000 1.073 58 V CA -1.095 61.133 62.300 -0.120 0.000 0.956 58 V CB 2.523 34.300 31.823 -0.076 0.000 1.023 58 V HN -0.121 nan 8.190 nan 0.000 0.435 59 V N 4.113 123.748 119.914 -0.465 0.000 2.459 59 V HA 0.576 4.694 4.120 -0.004 0.000 0.295 59 V C 0.109 175.969 176.094 -0.390 0.000 1.029 59 V CA -0.706 61.285 62.300 -0.514 0.000 0.874 59 V CB 1.731 33.051 31.823 -0.838 0.000 0.985 59 V HN 0.971 nan 8.190 nan 0.000 0.438 60 R N 3.609 124.018 120.500 -0.152 0.000 2.230 60 R HA 0.345 4.683 4.340 -0.004 0.000 0.337 60 R C -1.118 175.181 176.300 -0.002 0.000 1.063 60 R CA -0.447 55.635 56.100 -0.031 0.000 0.935 60 R CB 0.596 30.893 30.300 -0.004 0.000 1.121 60 R HN 0.691 nan 8.270 nan 0.000 0.486 61 Y N 3.702 124.021 120.300 0.032 0.000 2.365 61 Y HA 0.041 4.589 4.550 -0.004 0.000 0.340 61 Y C 0.269 176.107 175.900 -0.104 0.000 1.016 61 Y CA -0.295 57.810 58.100 0.008 0.000 1.196 61 Y CB 0.639 39.188 38.460 0.148 0.000 1.167 61 Y HN 0.533 nan 8.280 nan 0.000 0.509 62 E N 5.027 124.860 120.200 -0.612 0.000 2.227 62 E HA 0.483 4.831 4.350 -0.004 0.000 0.268 62 E C -1.921 174.311 176.600 -0.613 0.000 0.907 62 E CA -0.826 55.362 56.400 -0.353 0.000 0.786 62 E CB 1.709 31.315 29.700 -0.157 0.000 1.191 62 E HN 0.442 nan 8.360 nan 0.000 0.411 63 F N 1.839 121.775 119.950 -0.024 0.000 2.493 63 F HA 0.503 5.028 4.527 -0.003 0.000 0.329 63 F C -0.324 175.372 175.800 -0.174 0.000 1.126 63 F CA -0.807 57.160 58.000 -0.053 0.000 0.937 63 F CB 1.553 40.563 39.000 0.016 0.000 1.146 63 F HN 0.339 nan 8.300 nan 0.000 0.442 64 I N 3.822 124.325 120.570 -0.110 0.000 2.466 64 I HA 0.453 4.621 4.170 -0.004 0.000 0.289 64 I C -0.484 175.475 176.117 -0.263 0.000 1.026 64 I CA -0.985 60.097 61.300 -0.363 0.000 1.078 64 I CB 1.618 39.217 38.000 -0.668 0.000 1.249 64 I HN 0.373 nan 8.210 nan 0.000 0.429 65 R N 7.209 127.566 120.500 -0.239 0.000 2.254 65 R HA 0.527 4.865 4.340 -0.004 0.000 0.318 65 R C -0.601 175.561 176.300 -0.230 0.000 1.031 65 R CA -0.349 55.642 56.100 -0.181 0.000 0.905 65 R CB 1.250 31.497 30.300 -0.088 0.000 1.050 65 R HN 0.634 nan 8.270 nan 0.000 0.456 66 M N 5.318 124.746 119.600 -0.287 0.000 2.854 66 M HA 0.254 4.731 4.480 -0.004 0.000 0.203 66 M C -1.815 174.389 176.300 -0.160 0.000 1.069 66 M CA -1.631 53.513 55.300 -0.259 0.000 0.803 66 M CB 1.680 33.965 32.600 -0.525 0.000 1.380 66 M HN 0.069 nan 8.290 nan 0.000 0.494 67 P HA -0.028 nan 4.420 nan 0.000 0.234 67 P C -0.310 177.003 177.300 0.023 0.000 1.167 67 P CA 1.199 64.294 63.100 -0.007 0.000 0.763 67 P CB 0.197 31.901 31.700 0.007 0.000 0.835 68 D N -0.371 120.045 120.400 0.026 0.000 2.337 68 D HA 0.238 4.876 4.640 -0.004 0.000 0.238 68 D C -1.283 174.998 176.300 -0.033 0.000 1.331 68 D CA -0.289 53.723 54.000 0.021 0.000 0.967 68 D CB 0.592 41.410 40.800 0.030 0.000 1.382 68 D HN -0.255 nan 8.370 nan 0.000 0.549 69 S N 1.441 117.102 115.700 -0.065 0.000 2.647 69 S HA 0.450 4.918 4.470 -0.004 0.000 0.300 69 S C -0.104 174.393 174.600 -0.171 0.000 1.129 69 S CA -0.894 57.133 58.200 -0.288 0.000 1.029 69 S CB 1.460 64.613 63.200 -0.080 0.000 1.007 69 S HN 0.454 nan 8.310 nan 0.000 0.484 70 T N 0.122 114.517 114.554 -0.264 0.000 2.888 70 T HA 0.477 4.825 4.350 -0.004 0.000 0.301 70 T C 1.494 176.040 174.700 -0.257 0.000 1.001 70 T CA 0.358 62.345 62.100 -0.188 0.000 1.147 70 T CB 0.451 69.214 68.868 -0.174 0.000 0.931 70 T HN 1.459 nan 8.240 nan 0.000 0.541 71 G N 2.224 110.918 108.800 -0.176 0.000 2.284 71 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.261 71 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.261 71 G C 0.430 175.273 174.900 -0.095 0.000 0.997 71 G CA 0.534 45.518 45.100 -0.193 0.000 0.621 71 G HN 0.671 nan 8.290 nan 0.000 0.534 72 F N 0.391 120.414 119.950 0.121 0.000 2.592 72 F HA 0.498 5.023 4.527 -0.004 0.000 0.280 72 F C 2.040 177.900 175.800 0.100 0.000 1.083 72 F CA 1.161 59.212 58.000 0.084 0.000 1.365 72 F CB -0.071 38.985 39.000 0.093 0.000 1.100 72 F HN 1.028 nan 8.300 nan 0.000 0.633 73 G N 0.081 109.064 108.800 0.306 0.000 2.594 73 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.217 73 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.217 73 G C -1.375 173.696 174.900 0.285 0.000 1.163 73 G CA -0.145 45.093 45.100 0.231 0.000 1.074 73 G HN 0.220 nan 8.290 nan 0.000 0.589 74 D N 0.511 121.076 120.400 0.275 0.000 2.542 74 D HA 0.623 5.261 4.640 -0.004 0.000 0.252 74 D C -0.482 175.974 176.300 0.260 0.000 1.222 74 D CA -0.285 53.834 54.000 0.198 0.000 0.895 74 D CB 0.766 41.630 40.800 0.107 0.000 1.207 74 D HN 0.903 nan 8.370 nan 0.000 0.558 75 Y N -0.036 120.293 120.300 0.048 0.000 2.744 75 Y HA 0.763 5.310 4.550 -0.005 0.000 0.330 75 Y C -1.259 174.643 175.900 0.003 0.000 1.263 75 Y CA -0.967 57.145 58.100 0.020 0.000 1.065 75 Y CB 0.912 39.375 38.460 0.005 0.000 1.306 75 Y HN 0.085 nan 8.280 nan 0.000 0.459 76 S N 0.432 116.196 115.700 0.106 0.000 2.632 76 S HA 0.607 5.074 4.470 -0.004 0.000 0.289 76 S C -1.725 172.923 174.600 0.079 0.000 1.115 76 S CA -0.882 57.314 58.200 -0.008 0.000 0.889 76 S CB 2.210 65.419 63.200 0.015 0.000 1.116 76 S HN 0.724 nan 8.310 nan 0.000 0.486 77 E N 0.627 120.825 120.200 -0.003 0.000 2.366 77 E HA 0.573 4.921 4.350 -0.004 0.000 0.278 77 E C -1.822 174.769 176.600 -0.014 0.000 0.923 77 E CA -0.341 56.051 56.400 -0.012 0.000 0.761 77 E CB 2.281 31.907 29.700 -0.124 0.000 1.231 77 E HN 0.564 nan 8.360 nan 0.000 0.443 78 S N 1.586 117.293 115.700 0.012 0.000 2.546 78 S HA 0.938 5.406 4.470 -0.004 0.000 0.274 78 S C -0.764 173.759 174.600 -0.128 0.000 1.121 78 S CA 0.309 58.444 58.200 -0.109 0.000 0.887 78 S CB 1.549 64.769 63.200 0.033 0.000 1.094 78 S HN 0.800 nan 8.310 nan 0.000 0.474 79 G N 1.539 110.046 108.800 -0.489 0.000 2.430 79 G HA2 0.460 4.418 3.960 -0.004 0.000 0.300 79 G HA3 0.460 4.418 3.960 -0.004 0.000 0.300 79 G C -2.168 172.334 174.900 -0.663 0.000 1.330 79 G CA -0.557 44.305 45.100 -0.397 0.000 0.813 79 G HN 0.721 nan 8.290 nan 0.000 0.487 80 Q N -0.140 119.463 119.800 -0.330 0.000 2.309 80 Q HA 0.614 4.952 4.340 -0.004 0.000 0.270 80 Q C -1.178 174.736 176.000 -0.143 0.000 1.023 80 Q CA -0.550 55.128 55.803 -0.208 0.000 0.758 80 Q CB 2.191 30.939 28.738 0.017 0.000 1.247 80 Q HN 0.439 nan 8.270 nan 0.000 0.455 81 V N 5.118 124.960 119.914 -0.120 0.000 2.628 81 V HA 0.613 4.731 4.120 -0.004 0.000 0.306 81 V C -0.179 175.893 176.094 -0.036 0.000 1.045 81 V CA -0.810 61.445 62.300 -0.075 0.000 0.905 81 V CB 1.774 33.565 31.823 -0.053 0.000 0.997 81 V HN 0.743 nan 8.190 nan 0.000 0.436 82 I N 1.906 122.488 120.570 0.021 0.000 2.689 82 I HA 0.747 4.915 4.170 -0.004 0.000 0.299 82 I C -2.763 173.401 176.117 0.079 0.000 1.059 82 I CA -2.652 58.674 61.300 0.044 0.000 1.055 82 I CB 2.798 40.845 38.000 0.078 0.000 1.243 82 I HN 0.392 nan 8.210 nan 0.000 0.425 83 P HA 0.196 nan 4.420 nan 0.000 0.276 83 P C -0.844 176.499 177.300 0.072 0.000 1.230 83 P CA -0.048 63.085 63.100 0.056 0.000 0.776 83 P CB 2.103 33.817 31.700 0.024 0.000 0.888 84 V N 2.564 122.537 119.914 0.099 0.000 3.188 84 V HA 0.633 4.751 4.120 -0.004 0.000 0.305 84 V C -0.613 175.532 176.094 0.086 0.000 1.232 84 V CA -0.440 61.909 62.300 0.081 0.000 1.043 84 V CB 2.739 34.628 31.823 0.111 0.000 1.068 84 V HN 0.822 nan 8.190 nan 0.000 0.439 85 T N 1.043 115.612 114.554 0.024 0.000 2.876 85 T HA 0.746 5.093 4.350 -0.004 0.000 0.289 85 T C -1.184 173.488 174.700 -0.046 0.000 1.014 85 T CA -0.446 61.667 62.100 0.021 0.000 0.986 85 T CB 1.580 70.445 68.868 -0.004 0.000 1.021 85 T HN 0.758 nan 8.240 nan 0.000 0.458 86 F N 3.884 123.656 119.950 -0.296 0.000 2.536 86 F HA 0.509 5.034 4.527 -0.003 0.000 0.322 86 F C 0.574 176.244 175.800 -0.217 0.000 1.144 86 F CA -0.923 56.828 58.000 -0.415 0.000 0.924 86 F CB 1.137 39.594 39.000 -0.905 0.000 1.181 86 F HN 0.752 nan 8.300 nan 0.000 0.438 87 R N 3.923 123.961 120.500 -0.770 0.000 3.416 87 R HA -0.205 4.133 4.340 -0.004 0.000 0.263 87 R C 0.863 177.006 176.300 -0.263 0.000 1.053 87 R CA 0.813 56.580 56.100 -0.555 0.000 0.705 87 R CB -2.576 27.320 30.300 -0.673 0.000 1.124 87 R HN 1.552 nan 8.270 nan 0.000 0.444 88 G N 0.006 108.700 108.800 -0.176 0.000 2.212 88 G HA2 -0.403 3.554 3.960 -0.004 0.000 0.267 88 G HA3 -0.403 3.554 3.960 -0.004 0.000 0.267 88 G C 0.076 174.957 174.900 -0.032 0.000 1.002 88 G CA 0.998 46.046 45.100 -0.086 0.000 0.729 88 G HN 0.671 nan 8.290 nan 0.000 0.517 89 E N -0.187 120.011 120.200 -0.004 0.000 2.227 89 E HA 0.501 4.849 4.350 -0.004 0.000 0.282 89 E C 0.718 177.408 176.600 0.150 0.000 1.015 89 E CA -1.024 55.432 56.400 0.093 0.000 0.823 89 E CB 0.494 30.297 29.700 0.173 0.000 1.081 89 E HN 0.352 nan 8.360 nan 0.000 0.396 90 R N 2.718 123.295 120.500 0.128 0.000 2.438 90 R HA 0.474 4.812 4.340 -0.004 0.000 0.287 90 R C -0.286 176.130 176.300 0.194 0.000 1.077 90 R CA 0.245 56.424 56.100 0.131 0.000 1.034 90 R CB 0.838 31.178 30.300 0.067 0.000 0.993 90 R HN 0.655 nan 8.270 nan 0.000 0.459 91 G N 0.784 109.726 108.800 0.237 0.000 2.634 91 G HA2 0.266 4.224 3.960 -0.004 0.000 0.309 91 G HA3 0.266 4.224 3.960 -0.004 0.000 0.309 91 G C -1.502 173.491 174.900 0.154 0.000 1.299 91 G CA -0.493 44.708 45.100 0.168 0.000 0.798 91 G HN 0.653 nan 8.290 nan 0.000 0.490 92 S N -1.423 114.320 115.700 0.072 0.000 2.593 92 S HA 0.712 5.179 4.470 -0.004 0.000 0.297 92 S C -1.354 173.395 174.600 0.248 0.000 1.112 92 S CA -0.659 57.602 58.200 0.102 0.000 1.043 92 S CB 1.993 65.190 63.200 -0.005 0.000 1.054 92 S HN 1.113 nan 8.310 nan 0.000 0.516 93 Y N 1.481 121.835 120.300 0.090 0.000 2.328 93 Y HA 0.447 4.995 4.550 -0.003 0.000 0.336 93 Y C -0.416 175.517 175.900 0.054 0.000 0.960 93 Y CA -0.683 57.474 58.100 0.094 0.000 1.134 93 Y CB 1.375 39.883 38.460 0.081 0.000 1.166 93 Y HN 0.811 nan 8.280 nan 0.000 0.464 94 T N 8.252 122.587 114.554 -0.364 0.000 2.738 94 T HA 0.076 4.424 4.350 -0.004 0.000 0.293 94 T C 1.028 175.307 174.700 -0.702 0.000 0.913 94 T CA -0.248 61.621 62.100 -0.386 0.000 1.103 94 T CB 0.647 69.440 68.868 -0.124 0.000 0.880 94 T HN 0.742 nan 8.240 nan 0.000 0.526 95 L N 3.390 124.334 121.223 -0.465 0.000 2.127 95 L HA 0.502 4.839 4.340 -0.004 0.000 0.203 95 L C 0.808 177.554 176.870 -0.206 0.000 1.080 95 L CA 1.123 55.769 54.840 -0.323 0.000 0.768 95 L CB -0.271 41.729 42.059 -0.098 0.000 0.924 95 L HN 0.748 nan 8.230 nan 0.000 0.444 96 A N -0.806 121.898 122.820 -0.194 0.000 2.566 96 A HA 0.689 5.007 4.320 -0.004 0.000 0.297 96 A C -1.069 176.318 177.584 -0.328 0.000 1.059 96 A CA -0.471 51.410 52.037 -0.259 0.000 0.691 96 A CB 1.108 20.044 19.000 -0.106 0.000 1.282 96 A HN 0.094 nan 8.150 nan 0.000 0.401 97 M N 0.763 120.034 119.600 -0.548 0.000 2.593 97 M HA 0.748 5.226 4.480 -0.004 0.000 0.290 97 M C -1.769 174.067 176.300 -0.773 0.000 1.244 97 M CA -0.181 54.838 55.300 -0.467 0.000 0.857 97 M CB 2.403 34.805 32.600 -0.330 0.000 1.738 97 M HN 0.609 nan 8.290 nan 0.000 0.461 98 F N 2.338 122.242 119.950 -0.078 0.000 2.585 98 F HA 0.652 5.177 4.527 -0.003 0.000 0.319 98 F C -1.065 174.714 175.800 -0.035 0.000 1.165 98 F CA -0.693 57.299 58.000 -0.014 0.000 0.949 98 F CB 1.353 40.392 39.000 0.064 0.000 1.218 98 F HN 0.262 nan 8.300 nan 0.000 0.453 99 L N 2.295 123.571 121.223 0.089 0.000 2.371 99 L HA 0.522 4.860 4.340 -0.004 0.000 0.262 99 L C -0.452 176.434 176.870 0.026 0.000 1.006 99 L CA -0.971 53.894 54.840 0.041 0.000 0.818 99 L CB 2.262 44.270 42.059 -0.085 0.000 1.354 99 L HN 0.539 nan 8.230 nan 0.000 0.415 100 D N -1.336 119.092 120.400 0.047 0.000 2.491 100 D HA 0.153 4.791 4.640 -0.004 0.000 0.228 100 D C -0.450 175.848 176.300 -0.004 0.000 1.183 100 D CA -0.011 54.001 54.000 0.020 0.000 0.827 100 D CB 0.299 41.127 40.800 0.047 0.000 0.989 100 D HN 0.398 nan 8.370 nan 0.000 0.494 101 D N -0.104 120.247 120.400 -0.081 0.000 2.964 101 D HA 0.105 4.743 4.640 -0.004 0.000 0.234 101 D C 0.629 176.804 176.300 -0.208 0.000 1.223 101 D CA -0.472 53.449 54.000 -0.132 0.000 0.889 101 D CB 2.254 42.945 40.800 -0.182 0.000 1.609 101 D HN -0.186 nan 8.370 nan 0.000 0.523 102 Q N 3.760 123.489 119.800 -0.118 0.000 2.062 102 Q HA 0.163 4.501 4.340 -0.004 0.000 0.196 102 Q C -1.345 174.589 176.000 -0.111 0.000 0.967 102 Q CA 1.676 57.420 55.803 -0.099 0.000 0.832 102 Q CB -0.790 27.930 28.738 -0.031 0.000 0.899 102 Q HN 0.365 nan 8.270 nan 0.000 0.442 103 P HA -0.140 nan 4.420 nan 0.000 0.215 103 P C -1.626 175.547 177.300 -0.212 0.000 1.157 103 P CA 2.426 65.579 63.100 0.088 0.000 0.874 103 P CB -1.055 30.819 31.700 0.290 0.000 0.790 104 P HA -0.122 nan 4.420 nan 0.000 0.220 104 P C 1.741 178.564 177.300 -0.795 0.000 1.148 104 P CA 1.142 63.443 63.100 -1.333 0.000 0.803 104 P CB -0.263 30.451 31.700 -1.645 0.000 0.782 105 L N -0.353 120.563 121.223 -0.511 0.000 2.007 105 L HA -0.088 4.250 4.340 -0.004 0.000 0.205 105 L C 2.644 179.351 176.870 -0.270 0.000 1.073 105 L CA 1.770 56.408 54.840 -0.337 0.000 0.744 105 L CB -0.915 41.010 42.059 -0.224 0.000 0.898 105 L HN -0.085 nan 8.230 nan 0.000 0.435 106 A N -0.188 122.506 122.820 -0.210 0.000 1.865 106 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 106 A C 2.279 179.597 177.584 -0.443 0.000 1.191 106 A CA 1.809 53.754 52.037 -0.154 0.000 0.623 106 A CB -1.624 17.418 19.000 0.071 0.000 0.826 106 A HN 0.542 nan 8.150 nan 0.000 0.444 107 G N -0.563 107.703 108.800 -0.890 0.000 2.553 107 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.218 107 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.218 107 G C 1.655 176.295 174.900 -0.433 0.000 1.195 107 G CA 1.592 45.864 45.100 -1.380 0.000 0.779 107 G HN 0.856 nan 8.290 nan 0.000 0.577 108 G N 0.439 109.080 108.800 -0.265 0.000 2.513 108 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.219 108 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.219 108 G C 1.995 177.022 174.900 0.212 0.000 1.160 108 G CA 1.187 46.337 45.100 0.083 0.000 0.767 108 G HN 0.497 nan 8.290 nan 0.000 0.571 109 R N 0.048 120.545 120.500 -0.006 0.000 2.057 109 R HA 0.051 4.389 4.340 -0.004 0.000 0.229 109 R C 2.594 178.892 176.300 -0.003 0.000 1.136 109 R CA 1.312 57.414 56.100 0.003 0.000 0.952 109 R CB -0.309 29.967 30.300 -0.039 0.000 0.848 109 R HN 0.406 nan 8.270 nan 0.000 0.430 110 E N 0.340 120.510 120.200 -0.049 0.000 2.152 110 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 110 E C 1.636 178.219 176.600 -0.029 0.000 0.983 110 E CA 0.700 57.094 56.400 -0.010 0.000 0.818 110 E CB 0.160 29.907 29.700 0.077 0.000 0.758 110 E HN 0.077 nan 8.360 nan 0.000 0.467 111 L N -0.763 120.412 121.223 -0.080 0.000 2.194 111 L HA 0.058 4.396 4.340 -0.004 0.000 0.197 111 L C 1.638 178.383 176.870 -0.207 0.000 1.106 111 L CA 1.190 55.911 54.840 -0.199 0.000 0.785 111 L CB -0.271 41.541 42.059 -0.412 0.000 0.960 111 L HN 0.193 nan 8.230 nan 0.000 0.465 112 W N -0.166 121.064 121.300 -0.117 0.000 2.640 112 W HA 0.284 4.942 4.660 -0.004 0.000 0.268 112 W C 1.208 177.560 176.519 -0.279 0.000 1.263 112 W CA 0.809 58.000 57.345 -0.256 0.000 1.344 112 W CB -0.478 28.604 29.460 -0.629 0.000 1.093 112 W HN 0.472 nan 8.180 nan 0.000 0.603 113 G N 0.738 109.559 108.800 0.035 0.000 2.171 113 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.238 113 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.238 113 G C -0.309 174.552 174.900 -0.065 0.000 1.039 113 G CA -0.639 44.454 45.100 -0.011 0.000 0.759 113 G HN -0.007 nan 8.290 nan 0.000 0.501 114 F N 0.794 120.728 119.950 -0.027 0.000 2.572 114 F HA 0.342 4.868 4.527 -0.003 0.000 0.370 114 F C -0.776 174.931 175.800 -0.154 0.000 1.103 114 F CA -1.086 56.830 58.000 -0.140 0.000 1.286 114 F CB 0.726 39.577 39.000 -0.248 0.000 1.105 114 F HN -0.013 nan 8.300 nan 0.000 0.583 115 P HA 0.096 nan 4.420 nan 0.000 0.212 115 P C -0.898 176.288 177.300 -0.189 0.000 1.816 115 P CA -0.220 62.822 63.100 -0.097 0.000 0.944 115 P CB -0.111 31.505 31.700 -0.140 0.000 1.896 116 K N 1.485 121.787 120.400 -0.163 0.000 2.249 116 K HA 0.336 4.654 4.320 -0.004 0.000 0.280 116 K C 0.512 176.986 176.600 -0.210 0.000 1.033 116 K CA -0.310 55.833 56.287 -0.240 0.000 0.946 116 K CB 1.343 33.712 32.500 -0.218 0.000 1.005 116 K HN 0.144 nan 8.250 nan 0.000 0.469 117 K N 0.693 120.931 120.400 -0.270 0.000 2.346 117 K HA 0.563 4.881 4.320 -0.004 0.000 0.238 117 K C -0.935 175.706 176.600 0.068 0.000 1.039 117 K CA -1.048 55.205 56.287 -0.057 0.000 0.861 117 K CB 1.891 34.426 32.500 0.059 0.000 1.278 117 K HN 0.603 nan 8.250 nan 0.000 0.460 118 A N 0.331 123.229 122.820 0.129 0.000 2.316 118 A HA 0.756 5.074 4.320 -0.004 0.000 0.284 118 A C -0.056 177.565 177.584 0.062 0.000 1.115 118 A CA 0.157 52.217 52.037 0.039 0.000 0.812 118 A CB 0.633 19.591 19.000 -0.071 0.000 1.064 118 A HN 0.730 nan 8.150 nan 0.000 0.489 119 G N 0.619 109.439 108.800 0.033 0.000 2.559 119 G HA2 0.533 4.491 3.960 -0.004 0.000 0.291 119 G HA3 0.533 4.491 3.960 -0.004 0.000 0.291 119 G C -1.631 173.271 174.900 0.003 0.000 1.424 119 G CA -0.741 44.365 45.100 0.010 0.000 0.786 119 G HN 0.439 nan 8.290 nan 0.000 0.485 120 K N 1.838 122.237 120.400 -0.002 0.000 2.484 120 K HA 0.386 4.704 4.320 -0.004 0.000 0.226 120 K C -2.698 173.938 176.600 0.061 0.000 1.031 120 K CA -1.561 54.738 56.287 0.019 0.000 1.026 120 K CB 1.868 34.364 32.500 -0.007 0.000 1.412 120 K HN 0.233 nan 8.250 nan 0.000 0.492 121 P HA 0.362 nan 4.420 nan 0.000 0.284 121 P C -0.635 176.722 177.300 0.095 0.000 1.253 121 P CA -0.545 62.642 63.100 0.145 0.000 0.800 121 P CB 1.113 32.914 31.700 0.170 0.000 0.961 122 R N 1.636 122.184 120.500 0.080 0.000 2.744 122 R HA 0.764 5.102 4.340 -0.004 0.000 0.279 122 R C -1.331 174.948 176.300 -0.036 0.000 0.977 122 R CA -1.012 55.100 56.100 0.020 0.000 0.906 122 R CB 1.839 32.143 30.300 0.007 0.000 1.197 122 R HN 0.324 nan 8.270 nan 0.000 0.463 123 L N 1.753 122.953 121.223 -0.039 0.000 2.491 123 L HA 0.434 4.771 4.340 -0.004 0.000 0.267 123 L C -1.634 175.199 176.870 -0.062 0.000 0.971 123 L CA -0.003 54.788 54.840 -0.081 0.000 0.857 123 L CB 1.766 43.794 42.059 -0.051 0.000 1.226 123 L HN 0.697 nan 8.230 nan 0.000 0.408 124 E N 3.438 123.602 120.200 -0.060 0.000 2.343 124 E HA 0.535 4.883 4.350 -0.004 0.000 0.278 124 E C -1.362 175.167 176.600 -0.118 0.000 0.910 124 E CA -0.980 55.357 56.400 -0.105 0.000 0.757 124 E CB 2.413 32.027 29.700 -0.142 0.000 1.218 124 E HN 0.231 nan 8.360 nan 0.000 0.435 125 V N 2.560 122.355 119.914 -0.199 0.000 2.488 125 V HA 0.127 4.244 4.120 -0.004 0.000 0.277 125 V C -0.254 175.615 176.094 -0.374 0.000 1.046 125 V CA -0.182 62.001 62.300 -0.195 0.000 0.986 125 V CB 0.262 31.953 31.823 -0.221 0.000 0.989 125 V HN 0.662 nan 8.190 nan 0.000 0.475 126 H N 5.371 124.374 119.070 -0.111 0.000 2.645 126 H HA 0.363 4.916 4.556 -0.005 0.000 0.257 126 H C 0.313 175.579 175.328 -0.103 0.000 1.269 126 H CA -0.310 55.681 56.048 -0.096 0.000 1.409 126 H CB 1.342 31.057 29.762 -0.077 0.000 1.434 126 H HN 0.867 nan 8.280 nan 0.000 0.505 127 Q N 0.743 120.496 119.800 -0.079 0.000 1.936 127 Q HA -0.289 4.049 4.340 -0.004 0.000 0.357 127 Q C 1.083 177.004 176.000 -0.131 0.000 0.853 127 Q CA 2.300 58.047 55.803 -0.093 0.000 0.966 127 Q CB -0.935 27.783 28.738 -0.034 0.000 2.301 127 Q HN 0.736 nan 8.270 nan 0.000 0.757 128 D N -0.276 120.091 120.400 -0.054 0.000 2.339 128 D HA 0.136 4.774 4.640 -0.004 0.000 0.217 128 D C -0.141 176.180 176.300 0.035 0.000 1.050 128 D CA 0.823 54.814 54.000 -0.016 0.000 0.856 128 D CB 0.194 41.016 40.800 0.037 0.000 0.922 128 D HN 0.274 nan 8.370 nan 0.000 0.518 129 T N 1.001 115.566 114.554 0.017 0.000 2.841 129 T HA 0.414 4.761 4.350 -0.004 0.000 0.283 129 T C -0.698 174.028 174.700 0.044 0.000 1.000 129 T CA -0.755 61.369 62.100 0.040 0.000 0.977 129 T CB 2.161 71.040 68.868 0.019 0.000 0.979 129 T HN -0.036 nan 8.240 nan 0.000 0.446 130 L N 4.686 125.935 121.223 0.044 0.000 2.278 130 L HA 0.568 4.906 4.340 -0.004 0.000 0.287 130 L C -0.896 175.939 176.870 -0.059 0.000 1.072 130 L CA -0.143 54.691 54.840 -0.010 0.000 0.819 130 L CB 0.427 42.429 42.059 -0.094 0.000 1.176 130 L HN 0.446 nan 8.230 nan 0.000 0.435 131 V N 4.960 124.847 119.914 -0.045 0.000 2.409 131 V HA 0.701 4.819 4.120 -0.004 0.000 0.291 131 V C 0.569 176.497 176.094 -0.277 0.000 1.020 131 V CA -0.453 61.772 62.300 -0.125 0.000 0.848 131 V CB 1.324 33.104 31.823 -0.071 0.000 0.990 131 V HN 0.879 nan 8.190 nan 0.000 0.430 132 G N 3.029 111.489 108.800 -0.567 0.000 2.372 132 G HA2 0.658 4.615 3.960 -0.004 0.000 0.323 132 G HA3 0.658 4.615 3.960 -0.004 0.000 0.323 132 G C -0.335 173.956 174.900 -1.014 0.000 1.152 132 G CA -0.326 44.053 45.100 -1.203 0.000 0.906 132 G HN 0.844 nan 8.290 nan 0.000 0.460 133 S N 0.719 116.112 115.700 -0.511 0.000 2.548 133 S HA 0.755 5.222 4.470 -0.004 0.000 0.286 133 S C -1.202 173.511 174.600 0.189 0.000 1.098 133 S CA -0.893 57.243 58.200 -0.106 0.000 0.930 133 S CB 2.189 65.345 63.200 -0.074 0.000 1.070 133 S HN 0.804 nan 8.310 nan 0.000 0.480 134 L N 1.694 123.069 121.223 0.253 0.000 2.406 134 L HA 0.628 4.966 4.340 -0.004 0.000 0.272 134 L C -1.767 175.146 176.870 0.070 0.000 0.980 134 L CA -0.167 54.782 54.840 0.182 0.000 0.831 134 L CB 1.668 43.850 42.059 0.205 0.000 1.253 134 L HN 0.783 nan 8.230 nan 0.000 0.406 135 D N 4.324 124.747 120.400 0.037 0.000 2.192 135 D HA 0.301 4.938 4.640 -0.004 0.000 0.246 135 D C -1.345 174.965 176.300 0.016 0.000 1.042 135 D CA 0.079 54.092 54.000 0.021 0.000 0.847 135 D CB 2.217 43.019 40.800 0.004 0.000 1.186 135 D HN 0.378 nan 8.370 nan 0.000 0.461 136 F N 1.769 121.630 119.950 -0.149 0.000 2.366 136 F HA 0.394 4.919 4.527 -0.003 0.000 0.366 136 F C 1.002 176.754 175.800 -0.079 0.000 1.096 136 F CA 0.143 58.023 58.000 -0.200 0.000 1.060 136 F CB 0.556 39.266 39.000 -0.484 0.000 1.282 136 F HN 0.636 nan 8.300 nan 0.000 0.450 137 G N 6.543 115.218 108.800 -0.208 0.000 2.574 137 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.286 137 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.286 137 G C -1.678 173.225 174.900 0.004 0.000 1.212 137 G CA -0.015 45.040 45.100 -0.075 0.000 0.979 137 G HN 0.525 nan 8.290 nan 0.000 0.557 138 P HA 0.267 nan 4.420 nan 0.000 0.249 138 P C 0.169 177.493 177.300 0.040 0.000 1.241 138 P CA 0.581 63.698 63.100 0.029 0.000 0.781 138 P CB 0.049 31.763 31.700 0.023 0.000 1.088 139 V N 1.330 121.300 119.914 0.093 0.000 2.398 139 V HA 0.322 4.440 4.120 -0.004 0.000 0.286 139 V C 0.570 176.699 176.094 0.058 0.000 1.026 139 V CA -0.960 61.396 62.300 0.093 0.000 0.868 139 V CB 1.604 33.563 31.823 0.225 0.000 0.982 139 V HN -0.080 nan 8.190 nan 0.000 0.443 140 R N 4.410 124.896 120.500 -0.024 0.000 2.248 140 R HA 0.349 4.687 4.340 -0.004 0.000 0.328 140 R C 0.527 176.840 176.300 0.022 0.000 1.067 140 R CA 0.067 56.148 56.100 -0.032 0.000 0.924 140 R CB 0.159 30.396 30.300 -0.106 0.000 1.013 140 R HN 0.798 nan 8.270 nan 0.000 0.454 141 I N 0.663 121.281 120.570 0.080 0.000 4.070 141 I HA 0.531 4.698 4.170 -0.004 0.000 0.328 141 I C 0.078 176.246 176.117 0.086 0.000 1.298 141 I CA -0.217 61.146 61.300 0.105 0.000 1.173 141 I CB 0.740 38.719 38.000 -0.035 0.000 1.051 141 I HN 0.443 nan 8.210 nan 0.000 0.409 142 A N 0.614 123.498 122.820 0.106 0.000 2.491 142 A HA 0.754 5.072 4.320 -0.004 0.000 0.293 142 A C -0.651 177.024 177.584 0.152 0.000 1.047 142 A CA -0.299 51.765 52.037 0.045 0.000 0.735 142 A CB 1.129 20.110 19.000 -0.031 0.000 1.281 142 A HN 0.114 nan 8.150 nan 0.000 0.398 143 T N 1.333 115.935 114.554 0.079 0.000 2.881 143 T HA 0.711 5.059 4.350 -0.004 0.000 0.291 143 T C 0.037 174.740 174.700 0.005 0.000 0.990 143 T CA -0.078 62.033 62.100 0.018 0.000 0.976 143 T CB 1.767 70.638 68.868 0.005 0.000 0.970 143 T HN 1.355 nan 8.240 nan 0.000 0.438 144 G N 1.635 110.384 108.800 -0.085 0.000 2.542 144 G HA2 0.726 4.684 3.960 -0.004 0.000 0.311 144 G HA3 0.726 4.684 3.960 -0.004 0.000 0.311 144 G C -0.571 174.265 174.900 -0.107 0.000 1.298 144 G CA -0.783 44.320 45.100 0.005 0.000 0.973 144 G HN 0.808 nan 8.290 nan 0.000 0.487 145 T N -1.027 113.505 114.554 -0.037 0.000 2.906 145 T HA 0.801 5.149 4.350 -0.004 0.000 0.295 145 T C -0.380 174.306 174.700 -0.023 0.000 1.061 145 T CA -0.795 61.273 62.100 -0.054 0.000 1.000 145 T CB 2.026 70.862 68.868 -0.054 0.000 1.103 145 T HN 0.443 nan 8.240 nan 0.000 0.486 146 M N 1.192 120.771 119.600 -0.036 0.000 2.550 146 M HA 0.574 5.052 4.480 -0.004 0.000 0.292 146 M C 0.679 176.940 176.300 -0.066 0.000 1.221 146 M CA -0.877 54.396 55.300 -0.046 0.000 0.873 146 M CB 2.537 35.124 32.600 -0.022 0.000 1.727 146 M HN 1.072 nan 8.290 nan 0.000 0.459 147 G N 0.393 109.084 108.800 -0.183 0.000 2.664 147 G HA2 0.106 4.064 3.960 -0.004 0.000 0.242 147 G HA3 0.106 4.064 3.960 -0.004 0.000 0.242 147 G C -1.593 173.299 174.900 -0.013 0.000 1.225 147 G CA 0.035 44.991 45.100 -0.239 0.000 0.849 147 G HN 0.671 nan 8.290 nan 0.000 0.581 148 Y N 0.799 121.137 120.300 0.064 0.000 2.434 148 Y HA 0.303 4.852 4.550 -0.003 0.000 0.341 148 Y C 0.936 176.918 175.900 0.136 0.000 0.965 148 Y CA -0.588 57.559 58.100 0.078 0.000 1.205 148 Y CB 0.389 38.869 38.460 0.033 0.000 1.121 148 Y HN 0.731 nan 8.280 nan 0.000 0.507 149 K N 4.676 124.894 120.400 -0.304 0.000 3.278 149 K HA -0.337 3.981 4.320 -0.004 0.000 0.270 149 K C 0.316 176.979 176.600 0.105 0.000 0.955 149 K CA 0.984 57.027 56.287 -0.407 0.000 0.723 149 K CB -1.539 30.211 32.500 -1.250 0.000 1.382 149 K HN 0.876 nan 8.250 nan 0.000 0.461 150 Y N 0.272 120.591 120.300 0.032 0.000 2.145 150 Y HA -0.172 4.375 4.550 -0.004 0.000 0.286 150 Y C 1.031 177.001 175.900 0.117 0.000 1.145 150 Y CA 0.749 58.896 58.100 0.078 0.000 1.148 150 Y CB 0.314 38.824 38.460 0.084 0.000 0.981 150 Y HN 0.294 nan 8.280 nan 0.000 0.507 151 E N -0.608 119.800 120.200 0.347 0.000 2.246 151 E HA 0.449 4.796 4.350 -0.004 0.000 0.266 151 E C -0.995 175.774 176.600 0.282 0.000 0.880 151 E CA -0.562 55.988 56.400 0.251 0.000 0.762 151 E CB 1.659 31.473 29.700 0.191 0.000 1.180 151 E HN 0.190 nan 8.360 nan 0.000 0.416 152 A N 3.101 126.052 122.820 0.217 0.000 2.498 152 A HA 0.245 4.563 4.320 -0.004 0.000 0.239 152 A C -0.536 177.018 177.584 -0.050 0.000 1.068 152 A CA -0.083 51.973 52.037 0.032 0.000 0.766 152 A CB 0.182 19.181 19.000 -0.001 0.000 1.003 152 A HN 0.535 nan 8.150 nan 0.000 0.497 153 L N 1.559 122.677 121.223 -0.176 0.000 2.343 153 L HA 0.278 4.616 4.340 -0.004 0.000 0.275 153 L C 0.396 177.174 176.870 -0.154 0.000 1.056 153 L CA -0.295 54.465 54.840 -0.133 0.000 0.804 153 L CB 1.307 43.267 42.059 -0.164 0.000 1.203 153 L HN 0.741 nan 8.230 nan 0.000 0.440 154 D N 3.386 123.720 120.400 -0.111 0.000 2.383 154 D HA -0.036 4.602 4.640 -0.004 0.000 0.275 154 D C 1.106 177.316 176.300 -0.150 0.000 1.344 154 D CA 0.414 54.348 54.000 -0.109 0.000 0.984 154 D CB 0.586 41.339 40.800 -0.079 0.000 1.104 154 D HN 0.440 nan 8.370 nan 0.000 0.524 155 R N 1.983 122.385 120.500 -0.163 0.000 2.073 155 R HA -0.134 4.204 4.340 -0.004 0.000 0.234 155 R C 2.142 178.346 176.300 -0.160 0.000 1.134 155 R CA 1.009 56.996 56.100 -0.189 0.000 0.952 155 R CB -0.440 29.754 30.300 -0.176 0.000 0.850 155 R HN 0.355 nan 8.270 nan 0.000 0.433 156 S N 0.582 116.210 115.700 -0.119 0.000 2.370 156 S HA -0.176 4.291 4.470 -0.004 0.000 0.226 156 S C 2.059 176.597 174.600 -0.103 0.000 1.033 156 S CA 1.397 59.538 58.200 -0.097 0.000 1.011 156 S CB -0.120 63.037 63.200 -0.072 0.000 0.852 156 S HN 0.457 nan 8.310 nan 0.000 0.457 157 A N 1.003 123.760 122.820 -0.106 0.000 1.972 157 A HA 0.027 4.345 4.320 -0.004 0.000 0.219 157 A C 2.107 179.605 177.584 -0.143 0.000 1.169 157 A CA 1.544 53.518 52.037 -0.105 0.000 0.635 157 A CB -0.747 18.200 19.000 -0.088 0.000 0.810 157 A HN 0.567 nan 8.150 nan 0.000 0.446 158 L N -0.191 120.913 121.223 -0.198 0.000 1.976 158 L HA -0.098 4.239 4.340 -0.004 0.000 0.209 158 L C 2.123 178.835 176.870 -0.263 0.000 1.071 158 L CA 1.907 56.572 54.840 -0.292 0.000 0.746 158 L CB -0.733 41.064 42.059 -0.437 0.000 0.890 158 L HN 0.329 nan 8.230 nan 0.000 0.432 159 L N 0.195 121.290 121.223 -0.214 0.000 2.357 159 L HA -0.221 4.117 4.340 -0.004 0.000 0.220 159 L C 2.623 179.424 176.870 -0.114 0.000 1.123 159 L CA 1.192 55.941 54.840 -0.152 0.000 0.782 159 L CB -1.302 40.692 42.059 -0.109 0.000 0.910 159 L HN 0.407 nan 8.230 nan 0.000 0.442 160 A N -0.146 122.606 122.820 -0.114 0.000 1.940 160 A HA -0.262 4.056 4.320 -0.004 0.000 0.219 160 A C 2.575 180.111 177.584 -0.080 0.000 1.176 160 A CA 2.273 54.260 52.037 -0.084 0.000 0.631 160 A CB -0.664 18.290 19.000 -0.077 0.000 0.814 160 A HN 0.541 nan 8.150 nan 0.000 0.446 161 S N -1.531 114.101 115.700 -0.112 0.000 2.456 161 S HA 0.088 4.556 4.470 -0.004 0.000 0.224 161 S C 1.425 175.963 174.600 -0.104 0.000 1.035 161 S CA 0.737 58.875 58.200 -0.103 0.000 0.940 161 S CB -0.299 62.829 63.200 -0.120 0.000 0.799 161 S HN 0.171 nan 8.310 nan 0.000 0.508 162 L N 1.502 122.650 121.223 -0.125 0.000 2.622 162 L HA 0.401 4.739 4.340 -0.004 0.000 0.233 162 L C 2.276 179.129 176.870 -0.027 0.000 1.156 162 L CA 0.792 55.577 54.840 -0.092 0.000 0.866 162 L CB -0.889 41.099 42.059 -0.119 0.000 0.980 162 L HN 0.569 nan 8.230 nan 0.000 0.448 163 A N -1.258 121.551 122.820 -0.018 0.000 2.229 163 A HA 0.108 4.426 4.320 -0.004 0.000 0.211 163 A C 0.967 178.611 177.584 0.099 0.000 1.193 163 A CA -0.279 51.781 52.037 0.038 0.000 0.879 163 A CB -0.155 18.845 19.000 0.000 0.000 0.911 163 A HN 0.463 nan 8.150 nan 0.000 0.492 164 E N 1.558 121.769 120.200 0.018 0.000 2.392 164 E HA 0.337 4.685 4.350 -0.004 0.000 0.259 164 E C -2.540 173.959 176.600 -0.169 0.000 1.108 164 E CA -1.898 54.501 56.400 -0.002 0.000 0.916 164 E CB 0.157 29.840 29.700 -0.029 0.000 0.989 164 E HN 0.138 nan 8.360 nan 0.000 0.432 165 P HA 0.087 nan 4.420 nan 0.000 0.275 165 P C -1.280 175.443 177.300 -0.962 0.000 1.228 165 P CA -0.301 62.284 63.100 -0.858 0.000 0.786 165 P CB 0.448 31.720 31.700 -0.713 0.000 0.927 166 N N 1.680 119.662 118.700 -1.197 0.000 2.417 166 N HA 0.422 5.160 4.740 -0.004 0.000 0.274 166 N C -0.895 174.122 175.510 -0.822 0.000 0.987 166 N CA -0.449 52.021 53.050 -0.966 0.000 0.912 166 N CB 0.669 38.388 38.487 -1.280 0.000 1.177 166 N HN 0.276 nan 8.380 nan 0.000 0.490 167 F N 1.774 121.665 119.950 -0.098 0.000 2.422 167 F HA 0.581 5.105 4.527 -0.004 0.000 0.333 167 F C 0.020 175.906 175.800 0.142 0.000 1.095 167 F CA -0.803 57.206 58.000 0.015 0.000 1.038 167 F CB 0.967 39.967 39.000 -0.000 0.000 1.156 167 F HN 0.070 nan 8.300 nan 0.000 0.483 168 L N 3.585 124.995 121.223 0.312 0.000 2.455 168 L HA 0.416 4.753 4.340 -0.004 0.000 0.264 168 L C -1.244 175.768 176.870 0.236 0.000 0.968 168 L CA -1.071 53.893 54.840 0.207 0.000 0.827 168 L CB 2.201 44.263 42.059 0.005 0.000 1.317 168 L HN 0.393 nan 8.230 nan 0.000 0.407 169 L N 3.592 124.982 121.223 0.278 0.000 2.334 169 L HA 0.274 4.612 4.340 -0.004 0.000 0.286 169 L C 0.254 177.173 176.870 0.083 0.000 1.108 169 L CA 0.113 55.064 54.840 0.186 0.000 0.875 169 L CB 0.126 42.295 42.059 0.182 0.000 1.246 169 L HN 0.488 nan 8.230 nan 0.000 0.439 170 K N 5.863 126.306 120.400 0.072 0.000 2.349 170 K HA 0.415 4.733 4.320 -0.004 0.000 0.289 170 K C -1.094 175.518 176.600 0.019 0.000 1.064 170 K CA -0.088 56.220 56.287 0.035 0.000 0.947 170 K CB 0.236 32.757 32.500 0.036 0.000 1.007 170 K HN 0.693 nan 8.250 nan 0.000 0.478 171 I N 6.098 126.670 120.570 0.003 0.000 2.478 171 I HA 0.358 4.526 4.170 -0.004 0.000 0.287 171 I C -0.716 175.401 176.117 0.000 0.000 1.042 171 I CA -0.901 60.394 61.300 -0.008 0.000 1.067 171 I CB 1.634 39.619 38.000 -0.025 0.000 1.233 171 I HN 0.418 nan 8.210 nan 0.000 0.431 172 I N 7.453 128.028 120.570 0.008 0.000 2.499 172 I HA 0.404 4.571 4.170 -0.004 0.000 0.288 172 I C -2.365 173.771 176.117 0.030 0.000 1.048 172 I CA -2.236 59.074 61.300 0.017 0.000 1.062 172 I CB 2.199 40.211 38.000 0.020 0.000 1.238 172 I HN 0.229 nan 8.210 nan 0.000 0.426 173 P HA 0.115 nan 4.420 nan 0.000 0.272 173 P C -0.481 176.876 177.300 0.095 0.000 1.223 173 P CA 0.060 63.190 63.100 0.051 0.000 0.784 173 P CB 0.849 32.566 31.700 0.028 0.000 0.923 174 H N 0.867 119.935 119.070 -0.003 0.000 2.544 174 H HA 0.106 4.660 4.556 -0.004 0.000 0.365 174 H C 1.371 176.698 175.328 -0.001 0.000 1.268 174 H CA -0.246 55.801 56.048 -0.002 0.000 1.400 174 H CB 0.615 30.376 29.762 -0.001 0.000 1.538 174 H HN 0.129 nan 8.280 nan 0.000 0.597 175 V N -0.053 119.530 119.914 -0.552 0.000 2.568 175 V HA -0.213 3.905 4.120 -0.004 0.000 0.253 175 V C 1.229 177.197 176.094 -0.209 0.000 1.072 175 V CA 2.143 64.229 62.300 -0.356 0.000 1.084 175 V CB -0.750 30.826 31.823 -0.410 0.000 0.676 175 V HN 0.858 nan 8.190 nan 0.000 0.469 176 D N -0.080 120.211 120.400 -0.182 0.000 2.339 176 D HA 0.307 4.945 4.640 -0.004 0.000 0.217 176 D C 1.663 177.966 176.300 0.005 0.000 1.050 176 D CA 0.765 54.739 54.000 -0.043 0.000 0.856 176 D CB 0.291 41.106 40.800 0.026 0.000 0.922 176 D HN 0.797 nan 8.370 nan 0.000 0.518 177 G N 0.220 109.027 108.800 0.011 0.000 2.284 177 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.230 177 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.230 177 G C 0.503 175.428 174.900 0.041 0.000 1.021 177 G CA 0.293 45.406 45.100 0.023 0.000 0.619 177 G HN 0.887 nan 8.290 nan 0.000 0.510 178 S N 2.150 117.888 115.700 0.064 0.000 2.585 178 S HA 0.596 5.064 4.470 -0.004 0.000 0.273 178 S C -2.025 172.616 174.600 0.069 0.000 1.339 178 S CA -0.617 57.618 58.200 0.058 0.000 1.028 178 S CB 1.711 64.946 63.200 0.058 0.000 0.906 178 S HN 0.409 nan 8.310 nan 0.000 0.528 179 P HA 0.255 nan 4.420 nan 0.000 0.271 179 P C -0.060 177.252 177.300 0.020 0.000 1.220 179 P CA -0.263 62.853 63.100 0.026 0.000 0.768 179 P CB 0.946 32.646 31.700 0.000 0.000 0.848 180 R N 3.712 124.231 120.500 0.032 0.000 2.167 180 R HA 0.291 4.629 4.340 -0.004 0.000 0.201 180 R C 0.515 176.811 176.300 -0.006 0.000 1.024 180 R CA 0.837 56.935 56.100 -0.002 0.000 1.053 180 R CB 0.068 30.402 30.300 0.058 0.000 0.987 180 R HN 0.418 nan 8.270 nan 0.000 0.493 181 I N -0.026 120.550 120.570 0.010 0.000 2.406 181 I HA 0.302 4.469 4.170 -0.004 0.000 0.290 181 I C -1.109 175.014 176.117 0.011 0.000 0.999 181 I CA -0.984 60.321 61.300 0.009 0.000 1.124 181 I CB 2.171 40.178 38.000 0.012 0.000 1.289 181 I HN 0.077 nan 8.210 nan 0.000 0.441 182 C N 7.036 126.351 119.300 0.025 0.000 3.220 182 C HA 0.392 4.850 4.460 -0.004 0.000 0.352 182 C C -0.845 174.235 174.990 0.149 0.000 1.031 182 C CA -0.140 58.895 59.018 0.028 0.000 1.338 182 C CB -0.382 27.347 27.740 -0.018 0.000 1.763 182 C HN 0.939 nan 8.230 nan 0.000 0.548 183 E N 4.355 124.659 120.200 0.174 0.000 2.413 183 E HA 0.576 4.923 4.350 -0.004 0.000 0.277 183 E C -1.563 175.203 176.600 0.276 0.000 0.958 183 E CA -0.943 55.609 56.400 0.254 0.000 0.779 183 E CB 1.520 31.282 29.700 0.103 0.000 1.278 183 E HN 0.503 nan 8.360 nan 0.000 0.456 184 L N 1.511 122.917 121.223 0.305 0.000 2.305 184 L HA 0.426 4.764 4.340 -0.004 0.000 0.281 184 L C -0.547 176.409 176.870 0.142 0.000 1.085 184 L CA -0.907 54.049 54.840 0.193 0.000 0.813 184 L CB 1.377 43.450 42.059 0.024 0.000 1.157 184 L HN 0.348 nan 8.230 nan 0.000 0.436 185 V N 3.933 123.949 119.914 0.170 0.000 2.555 185 V HA 0.482 4.600 4.120 -0.004 0.000 0.302 185 V C -0.136 176.077 176.094 0.199 0.000 1.038 185 V CA -0.756 61.644 62.300 0.167 0.000 0.887 185 V CB 2.028 33.932 31.823 0.135 0.000 0.991 185 V HN 0.740 nan 8.190 nan 0.000 0.434 186 R N 4.207 124.803 120.500 0.161 0.000 2.343 186 R HA 0.585 4.923 4.340 -0.004 0.000 0.320 186 R C -1.592 174.723 176.300 0.026 0.000 0.956 186 R CA -0.409 55.672 56.100 -0.031 0.000 0.836 186 R CB 1.390 31.698 30.300 0.012 0.000 1.151 186 R HN 0.801 nan 8.270 nan 0.000 0.450 187 Y N 0.974 121.164 120.300 -0.184 0.000 2.602 187 Y HA 0.583 5.131 4.550 -0.004 0.000 0.342 187 Y C -1.234 174.494 175.900 -0.287 0.000 1.029 187 Y CA -1.082 56.993 58.100 -0.041 0.000 1.080 187 Y CB 1.608 40.152 38.460 0.140 0.000 1.284 187 Y HN 0.467 nan 8.280 nan 0.000 0.485 188 H N 0.628 119.775 119.070 0.128 0.000 2.747 188 H HA 0.387 4.941 4.556 -0.004 0.000 0.371 188 H C -0.975 174.494 175.328 0.235 0.000 1.161 188 H CA -0.608 55.459 56.048 0.030 0.000 1.167 188 H CB 2.427 32.209 29.762 0.033 0.000 1.732 188 H HN 0.844 nan 8.280 nan 0.000 0.544 189 T N 0.081 114.790 114.554 0.258 0.000 2.743 189 T HA 0.420 4.768 4.350 -0.004 0.000 0.292 189 T C 0.482 175.299 174.700 0.195 0.000 0.972 189 T CA -0.862 61.384 62.100 0.244 0.000 0.967 189 T CB 0.717 69.689 68.868 0.174 0.000 0.926 189 T HN 0.635 nan 8.240 nan 0.000 0.459 190 T N -0.574 114.099 114.554 0.199 0.000 2.940 190 T HA 0.581 4.929 4.350 -0.004 0.000 0.288 190 T C -0.169 174.608 174.700 0.128 0.000 1.045 190 T CA -0.665 61.518 62.100 0.139 0.000 1.018 190 T CB 1.305 70.250 68.868 0.129 0.000 1.151 190 T HN 0.558 nan 8.240 nan 0.000 0.529 191 D N -0.759 119.694 120.400 0.090 0.000 3.068 191 D HA -0.124 4.514 4.640 -0.004 0.000 0.218 191 D C -0.246 176.105 176.300 0.084 0.000 1.145 191 D CA 0.371 54.422 54.000 0.083 0.000 0.896 191 D CB -1.203 39.658 40.800 0.103 0.000 1.105 191 D HN 0.522 nan 8.370 nan 0.000 0.423 192 V N 0.905 120.863 119.914 0.073 0.000 2.403 192 V HA 0.355 4.473 4.120 -0.004 0.000 0.265 192 V C 1.012 177.132 176.094 0.043 0.000 1.034 192 V CA 0.582 62.923 62.300 0.068 0.000 1.036 192 V CB 0.969 32.818 31.823 0.043 0.000 1.032 192 V HN 0.331 nan 8.190 nan 0.000 0.478 193 A N 7.355 130.210 122.820 0.059 0.000 2.273 193 A HA 0.684 5.001 4.320 -0.004 0.000 0.320 193 A C -0.258 177.352 177.584 0.043 0.000 1.358 193 A CA -0.536 51.525 52.037 0.040 0.000 0.910 193 A CB 0.150 19.178 19.000 0.047 0.000 1.159 193 A HN 0.784 nan 8.150 nan 0.000 0.526 194 I N 2.940 123.512 120.570 0.004 0.000 2.471 194 I HA 0.090 4.258 4.170 -0.004 0.000 0.286 194 I C 1.106 177.213 176.117 -0.016 0.000 1.079 194 I CA 0.004 61.298 61.300 -0.009 0.000 1.398 194 I CB 1.309 39.252 38.000 -0.095 0.000 1.403 194 I HN 0.768 nan 8.210 nan 0.000 0.530 195 K N 4.429 124.838 120.400 0.015 0.000 2.276 195 K HA 0.283 4.601 4.320 -0.004 0.000 0.198 195 K C 0.747 177.321 176.600 -0.043 0.000 1.052 195 K CA 0.107 56.406 56.287 0.020 0.000 0.984 195 K CB 0.541 33.092 32.500 0.084 0.000 0.836 195 K HN 0.810 nan 8.250 nan 0.000 0.490 196 G N 0.275 108.973 108.800 -0.170 0.000 2.667 196 G HA2 0.602 4.560 3.960 -0.004 0.000 0.294 196 G HA3 0.602 4.560 3.960 -0.004 0.000 0.294 196 G C -1.980 172.284 174.900 -1.059 0.000 1.467 196 G CA -0.445 44.234 45.100 -0.702 0.000 0.852 196 G HN 0.136 nan 8.290 nan 0.000 0.521 197 A N 0.580 122.444 122.820 -1.592 0.000 2.547 197 A HA 0.904 5.222 4.320 -0.004 0.000 0.297 197 A C -1.706 175.227 177.584 -1.084 0.000 1.056 197 A CA -0.661 50.819 52.037 -0.929 0.000 0.688 197 A CB 1.390 20.104 19.000 -0.476 0.000 1.282 197 A HN 0.855 nan 8.150 nan 0.000 0.400 198 W N 0.479 121.786 121.300 0.011 0.000 3.137 198 W HA 0.599 5.258 4.660 -0.003 0.000 0.324 198 W C -0.043 176.522 176.519 0.076 0.000 1.253 198 W CA -0.206 57.149 57.345 0.017 0.000 1.183 198 W CB 2.134 31.573 29.460 -0.036 0.000 1.424 198 W HN 1.116 nan 8.180 nan 0.000 0.566 199 S N 0.874 116.760 115.700 0.310 0.000 2.638 199 S HA 0.980 5.448 4.470 -0.004 0.000 0.302 199 S C -0.700 174.007 174.600 0.179 0.000 1.096 199 S CA -0.361 57.965 58.200 0.211 0.000 0.953 199 S CB 2.705 65.990 63.200 0.141 0.000 1.107 199 S HN 1.088 nan 8.310 nan 0.000 0.503 200 A N 0.837 123.691 122.820 0.058 0.000 2.540 200 A HA 0.840 5.158 4.320 -0.004 0.000 0.291 200 A C -3.319 174.167 177.584 -0.164 0.000 1.083 200 A CA -1.327 50.606 52.037 -0.174 0.000 0.650 200 A CB -0.058 18.727 19.000 -0.358 0.000 1.292 200 A HN 0.651 nan 8.150 nan 0.000 0.435 201 P HA 0.488 nan 4.420 nan 0.000 0.271 201 P C 0.126 177.371 177.300 -0.091 0.000 1.233 201 P CA 0.283 63.306 63.100 -0.127 0.000 0.789 201 P CB 0.842 32.469 31.700 -0.122 0.000 0.951 202 G N -0.664 108.121 108.800 -0.025 0.000 2.690 202 G HA2 0.611 4.569 3.960 -0.004 0.000 0.293 202 G HA3 0.611 4.569 3.960 -0.004 0.000 0.293 202 G C -1.371 173.537 174.900 0.013 0.000 1.399 202 G CA -0.525 44.579 45.100 0.006 0.000 0.890 202 G HN 0.615 nan 8.290 nan 0.000 0.485 203 S N -0.945 114.763 115.700 0.015 0.000 2.627 203 S HA 0.870 5.338 4.470 -0.004 0.000 0.283 203 S C -1.576 173.026 174.600 0.004 0.000 1.127 203 S CA -0.846 57.354 58.200 -0.001 0.000 0.863 203 S CB 2.226 65.413 63.200 -0.022 0.000 1.121 203 S HN 1.362 nan 8.310 nan 0.000 0.479 204 L N 0.620 121.814 121.223 -0.047 0.000 2.565 204 L HA 0.673 5.011 4.340 -0.004 0.000 0.261 204 L C -1.294 175.465 176.870 -0.185 0.000 0.932 204 L CA -0.045 54.737 54.840 -0.096 0.000 0.878 204 L CB 2.034 44.021 42.059 -0.121 0.000 1.333 204 L HN 1.051 nan 8.230 nan 0.000 0.409 205 E N 4.014 124.094 120.200 -0.199 0.000 2.272 205 E HA 0.735 5.083 4.350 -0.004 0.000 0.269 205 E C -1.846 174.517 176.600 -0.395 0.000 0.877 205 E CA -0.617 55.607 56.400 -0.294 0.000 0.755 205 E CB 1.665 31.227 29.700 -0.230 0.000 1.192 205 E HN 0.641 nan 8.360 nan 0.000 0.422 206 L N 3.562 124.480 121.223 -0.509 0.000 2.354 206 L HA 0.562 4.899 4.340 -0.004 0.000 0.269 206 L C -0.440 176.080 176.870 -0.583 0.000 1.005 206 L CA -1.009 53.556 54.840 -0.458 0.000 0.819 206 L CB 1.849 43.698 42.059 -0.349 0.000 1.311 206 L HN 0.516 nan 8.230 nan 0.000 0.423 207 H N 0.596 119.615 119.070 -0.084 0.000 2.622 207 H HA 0.412 4.967 4.556 -0.002 0.000 0.363 207 H C -2.416 172.898 175.328 -0.024 0.000 1.151 207 H CA -1.948 54.072 56.048 -0.047 0.000 1.184 207 H CB 2.125 31.869 29.762 -0.031 0.000 1.643 207 H HN 0.286 nan 8.280 nan 0.000 0.531 208 P HA 0.087 nan 4.420 nan 0.000 0.269 208 P C -0.299 177.056 177.300 0.091 0.000 1.215 208 P CA 0.439 63.572 63.100 0.054 0.000 0.780 208 P CB 0.877 32.590 31.700 0.022 0.000 0.898 209 H N 0.517 119.558 119.070 -0.049 0.000 3.087 209 H HA 0.322 4.876 4.556 -0.005 0.000 0.348 209 H C 0.476 175.745 175.328 -0.099 0.000 1.092 209 H CA -0.319 55.678 56.048 -0.085 0.000 1.285 209 H CB 2.096 31.759 29.762 -0.165 0.000 1.875 209 H HN 0.374 nan 8.280 nan 0.000 0.512 210 A N 3.817 126.562 122.820 -0.126 0.000 1.986 210 A HA -0.145 4.173 4.320 -0.004 0.000 0.220 210 A C 1.295 178.926 177.584 0.079 0.000 1.171 210 A CA 1.587 53.611 52.037 -0.022 0.000 0.640 210 A CB -0.008 18.945 19.000 -0.077 0.000 0.811 210 A HN 0.370 nan 8.150 nan 0.000 0.451 211 L N -2.494 118.868 121.223 0.231 0.000 2.766 211 L HA 0.437 4.774 4.340 -0.004 0.000 0.242 211 L C 1.002 177.703 176.870 -0.282 0.000 1.136 211 L CA 0.744 55.588 54.840 0.006 0.000 0.933 211 L CB 0.282 42.388 42.059 0.079 0.000 1.241 211 L HN 0.328 nan 8.230 nan 0.000 0.522 212 A N 0.370 122.999 122.820 -0.319 0.000 3.355 212 A HA 0.549 4.867 4.320 -0.004 0.000 0.290 212 A C -2.188 175.359 177.584 -0.062 0.000 0.973 212 A CA -0.513 51.331 52.037 -0.322 0.000 0.933 212 A CB -0.038 18.350 19.000 -1.020 0.000 1.138 212 A HN -0.030 nan 8.150 nan 0.000 0.490 213 P HA 0.064 nan 4.420 nan 0.000 0.237 213 P C 1.293 178.645 177.300 0.088 0.000 1.723 213 P CA 0.302 63.435 63.100 0.055 0.000 0.882 213 P CB -0.414 31.316 31.700 0.051 0.000 1.810 214 V N -1.657 118.321 119.914 0.106 0.000 2.469 214 V HA -0.224 3.894 4.120 -0.004 0.000 0.251 214 V C 2.260 178.414 176.094 0.101 0.000 1.064 214 V CA 1.901 64.297 62.300 0.161 0.000 1.066 214 V CB -1.892 30.070 31.823 0.232 0.000 0.667 214 V HN 0.207 nan 8.190 nan 0.000 0.461 215 A N 0.456 123.296 122.820 0.034 0.000 2.121 215 A HA 0.262 4.580 4.320 -0.004 0.000 0.218 215 A C 2.447 180.045 177.584 0.023 0.000 1.154 215 A CA 1.576 53.608 52.037 -0.009 0.000 0.679 215 A CB -0.841 18.139 19.000 -0.034 0.000 0.795 215 A HN 0.995 nan 8.150 nan 0.000 0.458 216 A N -0.836 122.014 122.820 0.051 0.000 1.986 216 A HA 0.008 4.326 4.320 -0.004 0.000 0.220 216 A C 0.791 178.422 177.584 0.079 0.000 1.171 216 A CA 0.965 53.036 52.037 0.058 0.000 0.640 216 A CB -0.338 18.699 19.000 0.062 0.000 0.811 216 A HN 0.359 nan 8.150 nan 0.000 0.451 217 L N 1.583 122.878 121.223 0.120 0.000 2.288 217 L HA 0.339 4.677 4.340 -0.004 0.000 0.283 217 L C -2.273 174.725 176.870 0.212 0.000 1.072 217 L CA -2.517 52.426 54.840 0.172 0.000 0.862 217 L CB 1.006 43.190 42.059 0.208 0.000 1.245 217 L HN 0.103 nan 8.230 nan 0.000 0.432 218 P HA 0.132 nan 4.420 nan 0.000 0.278 218 P C -0.464 176.858 177.300 0.037 0.000 1.238 218 P CA -0.367 62.755 63.100 0.038 0.000 0.794 218 P CB 1.404 33.114 31.700 0.016 0.000 0.955 219 V N 4.657 124.444 119.914 -0.212 0.000 2.352 219 V HA 0.039 4.157 4.120 -0.004 0.000 0.253 219 V C 1.777 177.806 176.094 -0.108 0.000 1.083 219 V CA 0.274 62.341 62.300 -0.388 0.000 0.993 219 V CB -0.505 30.934 31.823 -0.640 0.000 1.111 219 V HN 0.484 nan 8.190 nan 0.000 0.490 220 L N 3.461 124.711 121.223 0.045 0.000 2.168 220 L HA 0.238 4.576 4.340 -0.004 0.000 0.203 220 L C 0.925 177.816 176.870 0.035 0.000 1.078 220 L CA 0.799 55.663 54.840 0.040 0.000 0.780 220 L CB 0.132 42.230 42.059 0.066 0.000 0.939 220 L HN 0.796 nan 8.230 nan 0.000 0.451 221 E N -1.132 119.114 120.200 0.076 0.000 2.363 221 E HA 0.382 4.730 4.350 -0.004 0.000 0.281 221 E C -1.335 175.329 176.600 0.107 0.000 0.953 221 E CA -0.786 55.651 56.400 0.061 0.000 0.778 221 E CB 1.977 31.708 29.700 0.052 0.000 1.220 221 E HN -0.266 nan 8.360 nan 0.000 0.431 222 V N 3.955 123.915 119.914 0.078 0.000 2.555 222 V HA 0.076 4.194 4.120 -0.004 0.000 0.286 222 V C 0.931 177.084 176.094 0.098 0.000 1.044 222 V CA -0.012 62.356 62.300 0.113 0.000 1.026 222 V CB 0.768 32.636 31.823 0.075 0.000 0.981 222 V HN 0.745 nan 8.190 nan 0.000 0.480 223 L N 3.202 124.493 121.223 0.114 0.000 2.362 223 L HA 0.263 4.601 4.340 -0.004 0.000 0.204 223 L C 0.849 177.764 176.870 0.074 0.000 1.060 223 L CA 0.558 55.447 54.840 0.082 0.000 0.827 223 L CB 0.441 42.544 42.059 0.073 0.000 1.027 223 L HN 0.831 nan 8.230 nan 0.000 0.474 224 S N -1.017 114.737 115.700 0.089 0.000 2.615 224 S HA 0.817 5.285 4.470 -0.004 0.000 0.269 224 S C -1.106 173.559 174.600 0.108 0.000 1.161 224 S CA -0.411 57.840 58.200 0.085 0.000 0.817 224 S CB 2.469 65.713 63.200 0.075 0.000 1.131 224 S HN 0.083 nan 8.310 nan 0.000 0.467 225 A N 0.988 123.873 122.820 0.108 0.000 2.486 225 A HA 0.924 5.242 4.320 -0.004 0.000 0.300 225 A C -0.825 176.860 177.584 0.169 0.000 1.048 225 A CA -1.063 51.058 52.037 0.139 0.000 0.696 225 A CB 1.367 20.433 19.000 0.111 0.000 1.278 225 A HN 0.984 nan 8.150 nan 0.000 0.405 226 R N 1.521 122.160 120.500 0.232 0.000 2.698 226 R HA 0.625 4.963 4.340 -0.004 0.000 0.275 226 R C -1.210 175.349 176.300 0.432 0.000 1.001 226 R CA -0.760 55.528 56.100 0.314 0.000 0.896 226 R CB 1.906 32.380 30.300 0.290 0.000 1.218 226 R HN 0.890 nan 8.270 nan 0.000 0.462 227 H N 2.615 121.908 119.070 0.372 0.000 2.667 227 H HA 0.579 5.133 4.556 -0.003 0.000 0.353 227 H C -1.540 174.116 175.328 0.547 0.000 1.072 227 H CA -0.922 55.335 56.048 0.349 0.000 1.214 227 H CB 1.375 31.301 29.762 0.273 0.000 1.600 227 H HN 0.588 nan 8.280 nan 0.000 0.527 228 F N 2.224 122.386 119.950 0.353 0.000 2.693 228 F HA 0.584 5.110 4.527 -0.003 0.000 0.309 228 F C -2.316 173.623 175.800 0.233 0.000 1.129 228 F CA -0.966 57.107 58.000 0.122 0.000 0.948 228 F CB 0.646 39.612 39.000 -0.056 0.000 1.315 228 F HN 0.172 nan 8.300 nan 0.000 0.447 229 V N 1.451 121.547 119.914 0.304 0.000 2.769 229 V HA 0.810 4.928 4.120 -0.004 0.000 0.312 229 V C -0.332 175.912 176.094 0.250 0.000 1.061 229 V CA -0.610 61.840 62.300 0.251 0.000 0.931 229 V CB 1.560 33.520 31.823 0.228 0.000 1.010 229 V HN 1.409 nan 8.190 nan 0.000 0.433 230 C N 0.696 120.140 119.300 0.239 0.000 3.312 230 C HA 0.706 5.164 4.460 -0.004 0.000 0.332 230 C C -1.355 173.748 174.990 0.189 0.000 1.340 230 C CA -0.879 58.262 59.018 0.204 0.000 1.265 230 C CB 1.422 29.304 27.740 0.237 0.000 1.563 230 C HN 0.735 nan 8.230 nan 0.000 0.471 231 D N 0.804 121.298 120.400 0.156 0.000 2.277 231 D HA 0.842 5.480 4.640 -0.004 0.000 0.250 231 D C -0.418 175.990 176.300 0.180 0.000 1.032 231 D CA -0.047 54.053 54.000 0.166 0.000 0.947 231 D CB 1.617 42.493 40.800 0.125 0.000 1.159 231 D HN 0.987 nan 8.370 nan 0.000 0.460 232 L N -0.649 120.708 121.223 0.224 0.000 2.789 232 L HA 0.360 4.698 4.340 -0.004 0.000 0.254 232 L C -1.688 175.372 176.870 0.316 0.000 0.952 232 L CA -0.357 54.624 54.840 0.234 0.000 0.942 232 L CB 2.021 44.212 42.059 0.219 0.000 1.502 232 L HN 0.291 nan 8.230 nan 0.000 0.425 233 T N 4.279 119.004 114.554 0.285 0.000 2.807 233 T HA 0.432 4.780 4.350 -0.004 0.000 0.279 233 T C -0.502 174.424 174.700 0.376 0.000 0.993 233 T CA -0.308 61.999 62.100 0.344 0.000 0.970 233 T CB 1.558 70.575 68.868 0.248 0.000 0.950 233 T HN 0.494 nan 8.240 nan 0.000 0.441 234 L N 3.946 125.469 121.223 0.500 0.000 2.282 234 L HA 0.282 4.620 4.340 -0.004 0.000 0.287 234 L C -0.329 176.912 176.870 0.619 0.000 1.075 234 L CA -0.600 54.517 54.840 0.462 0.000 0.839 234 L CB 0.244 42.519 42.059 0.360 0.000 1.219 234 L HN 0.592 nan 8.230 nan 0.000 0.434 235 D N 4.001 124.723 120.400 0.536 0.000 2.372 235 D HA 0.203 4.840 4.640 -0.004 0.000 0.243 235 D C 0.250 176.954 176.300 0.673 0.000 1.121 235 D CA -0.055 54.251 54.000 0.509 0.000 0.898 235 D CB 1.217 42.250 40.800 0.389 0.000 1.202 235 D HN 0.348 nan 8.370 nan 0.000 0.428 236 L N 1.175 122.696 121.223 0.496 0.000 2.483 236 L HA 0.230 4.567 4.340 -0.004 0.000 0.276 236 L C 1.428 178.491 176.870 0.322 0.000 1.213 236 L CA -0.052 54.975 54.840 0.313 0.000 0.843 236 L CB 0.154 42.289 42.059 0.126 0.000 1.107 236 L HN 0.324 nan 8.230 nan 0.000 0.487 237 G N 1.183 110.126 108.800 0.239 0.000 2.535 237 G HA2 0.626 4.584 3.960 -0.004 0.000 0.303 237 G HA3 0.626 4.584 3.960 -0.004 0.000 0.303 237 G C -0.578 174.425 174.900 0.172 0.000 1.237 237 G CA -0.306 44.975 45.100 0.302 0.000 0.986 237 G HN 0.613 nan 8.290 nan 0.000 0.494 238 T N -2.255 112.404 114.554 0.176 0.000 2.900 238 T HA 0.516 4.864 4.350 -0.004 0.000 0.295 238 T C -0.412 174.368 174.700 0.133 0.000 1.044 238 T CA -0.677 61.506 62.100 0.138 0.000 0.995 238 T CB 1.756 70.713 68.868 0.149 0.000 1.072 238 T HN 0.385 nan 8.240 nan 0.000 0.473 239 V N 3.036 123.012 119.914 0.105 0.000 2.572 239 V HA 0.234 4.352 4.120 -0.004 0.000 0.291 239 V C 1.420 177.593 176.094 0.131 0.000 1.039 239 V CA 0.051 62.411 62.300 0.100 0.000 1.055 239 V CB 0.784 32.644 31.823 0.061 0.000 0.969 239 V HN 0.959 nan 8.190 nan 0.000 0.482 240 V N 1.601 121.605 119.914 0.151 0.000 3.502 240 V HA 0.527 4.645 4.120 -0.004 0.000 0.288 240 V C -0.132 176.130 176.094 0.281 0.000 1.461 240 V CA 0.126 62.561 62.300 0.225 0.000 1.029 240 V CB 0.248 32.257 31.823 0.309 0.000 0.843 240 V HN 0.564 nan 8.190 nan 0.000 0.438 241 F N 1.586 121.514 119.950 -0.035 0.000 2.623 241 F HA 0.692 5.216 4.527 -0.004 0.000 0.323 241 F C -1.798 173.957 175.800 -0.074 0.000 1.158 241 F CA -0.995 56.953 58.000 -0.086 0.000 1.030 241 F CB 1.851 40.712 39.000 -0.232 0.000 1.280 241 F HN 0.054 nan 8.300 nan 0.000 0.474 242 D N 4.659 124.634 120.400 -0.707 0.000 2.441 242 D HA 0.192 4.829 4.640 -0.004 0.000 0.231 242 D C 0.264 176.147 176.300 -0.694 0.000 1.073 242 D CA -0.146 53.577 54.000 -0.462 0.000 0.850 242 D CB 0.559 41.216 40.800 -0.237 0.000 1.062 242 D HN 0.547 nan 8.370 nan 0.000 0.524 243 Y N 2.312 122.344 120.300 -0.446 0.000 2.569 243 Y HA -0.028 4.520 4.550 -0.004 0.000 0.293 243 Y C 1.480 177.282 175.900 -0.163 0.000 1.144 243 Y CA 0.731 58.683 58.100 -0.246 0.000 1.321 243 Y CB 0.152 38.613 38.460 0.002 0.000 0.982 243 Y HN 0.396 nan 8.280 nan 0.000 0.558 244 L N -0.512 120.694 121.223 -0.028 0.000 2.965 244 L HA 0.224 4.561 4.340 -0.004 0.000 0.254 244 L C 1.078 177.907 176.870 -0.068 0.000 1.220 244 L CA -0.311 54.514 54.840 -0.026 0.000 1.023 244 L CB -0.022 42.030 42.059 -0.011 0.000 1.355 244 L HN -0.015 nan 8.230 nan 0.000 0.545 245 R N 0.000 120.426 120.500 -0.124 0.000 2.786 245 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 245 R CA 0.000 56.030 56.100 -0.116 0.000 0.921 245 R CB 0.000 30.204 30.300 -0.161 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535