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 1ppj_1_R DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 2 H N 2.486 121.559 119.070 0.005 0.000 2.521 2 H HA -0.013 4.543 4.556 0.000 0.000 0.286 2 H C 1.480 176.813 175.328 0.007 0.000 1.034 2 H CA 1.783 57.835 56.048 0.006 0.000 1.278 2 H CB -0.878 28.888 29.762 0.007 0.000 1.386 2 H HN 0.641 nan 8.280 nan 0.000 0.567 3 T N -1.693 112.530 114.554 -0.552 0.000 3.160 3 T HA -0.050 4.300 4.350 0.000 0.000 0.257 3 T C 0.820 175.430 174.700 -0.151 0.000 1.147 3 T CA 0.568 62.439 62.100 -0.381 0.000 1.064 3 T CB -0.101 68.548 68.868 -0.366 0.000 0.949 3 T HN 0.192 nan 8.240 nan 0.000 0.526 4 D N 0.900 121.242 120.400 -0.095 0.000 2.339 4 D HA 0.245 4.885 4.640 0.000 0.000 0.217 4 D C 0.278 176.567 176.300 -0.019 0.000 1.050 4 D CA 0.033 54.006 54.000 -0.045 0.000 0.856 4 D CB 0.171 40.955 40.800 -0.027 0.000 0.922 4 D HN 0.509 nan 8.370 nan 0.000 0.518 5 I N 1.483 122.046 120.570 -0.011 0.000 2.301 5 I HA 0.115 4.285 4.170 0.000 0.000 0.292 5 I C 0.361 176.489 176.117 0.018 0.000 1.046 5 I CA -0.334 60.976 61.300 0.017 0.000 1.282 5 I CB 0.724 38.753 38.000 0.047 0.000 1.409 5 I HN -0.368 nan 8.210 nan 0.000 0.484 6 K N 6.062 126.472 120.400 0.018 0.000 2.292 6 K HA 0.473 4.793 4.320 0.000 0.000 0.257 6 K C -0.937 175.683 176.600 0.035 0.000 0.940 6 K CA -0.651 55.650 56.287 0.023 0.000 0.811 6 K CB 1.751 34.258 32.500 0.011 0.000 1.120 6 K HN 0.297 nan 8.250 nan 0.000 0.428 7 V N 5.962 125.911 119.914 0.059 0.000 2.599 7 V HA 0.061 4.182 4.120 0.000 0.000 0.300 7 V C -1.824 174.307 176.094 0.062 0.000 1.034 7 V CA -0.942 61.415 62.300 0.096 0.000 1.115 7 V CB 0.211 32.125 31.823 0.152 0.000 0.934 7 V HN 0.848 nan 8.190 nan 0.000 0.485 8 P HA 0.117 nan 4.420 nan 0.000 0.271 8 P C -0.647 176.581 177.300 -0.121 0.000 1.233 8 P CA -0.417 62.615 63.100 -0.115 0.000 0.789 8 P CB 0.334 31.888 31.700 -0.244 0.000 0.951 9 D N -0.126 120.209 120.400 -0.109 0.000 2.348 9 D HA 0.086 4.726 4.640 0.000 0.000 0.253 9 D C -0.499 175.752 176.300 -0.080 0.000 1.161 9 D CA 0.170 54.155 54.000 -0.024 0.000 0.876 9 D CB -0.058 40.737 40.800 -0.008 0.000 1.160 9 D HN 0.168 nan 8.370 nan 0.000 0.459 10 F N 1.588 121.591 119.950 0.089 0.000 2.639 10 F HA 0.083 4.610 4.527 0.000 0.000 0.302 10 F C 2.298 178.185 175.800 0.145 0.000 1.097 10 F CA -0.140 57.956 58.000 0.161 0.000 1.294 10 F CB 0.049 39.121 39.000 0.121 0.000 1.027 10 F HN 0.431 nan 8.300 nan 0.000 0.550 11 S N -1.060 114.764 115.700 0.207 0.000 2.420 11 S HA -0.243 4.227 4.470 0.000 0.000 0.237 11 S C 1.627 176.267 174.600 0.067 0.000 1.023 11 S CA 1.667 59.939 58.200 0.120 0.000 0.991 11 S CB -0.289 62.947 63.200 0.061 0.000 0.792 11 S HN 0.349 nan 8.310 nan 0.000 0.488 12 D N -0.338 120.069 120.400 0.012 0.000 2.363 12 D HA 0.071 4.711 4.640 0.000 0.000 0.220 12 D C 0.589 176.739 176.300 -0.250 0.000 0.994 12 D CA 0.700 54.601 54.000 -0.165 0.000 0.890 12 D CB 0.060 40.670 40.800 -0.317 0.000 0.906 12 D HN 0.588 nan 8.370 nan 0.000 0.530 13 Y N 0.082 120.447 120.300 0.108 0.000 2.483 13 Y HA 0.232 4.782 4.550 0.000 0.000 0.258 13 Y C 0.930 176.872 175.900 0.069 0.000 1.083 13 Y CA -0.291 57.873 58.100 0.106 0.000 1.283 13 Y CB 0.371 38.941 38.460 0.184 0.000 1.178 13 Y HN -0.343 nan 8.280 nan 0.000 0.515 14 R N 1.664 122.294 120.500 0.217 0.000 2.679 14 R HA 0.130 4.470 4.340 0.000 0.000 0.268 14 R C 0.114 176.456 176.300 0.071 0.000 1.044 14 R CA -0.118 56.052 56.100 0.117 0.000 1.105 14 R CB 0.401 30.759 30.300 0.097 0.000 0.989 14 R HN 0.114 nan 8.270 nan 0.000 0.447 15 R N 3.046 123.573 120.500 0.044 0.000 2.641 15 R HA 0.015 4.355 4.340 0.000 0.000 0.269 15 R C -1.586 174.723 176.300 0.015 0.000 1.074 15 R CA -1.443 54.671 56.100 0.024 0.000 1.133 15 R CB 0.141 30.448 30.300 0.011 0.000 1.029 15 R HN 0.442 nan 8.270 nan 0.000 0.488 16 P HA -0.248 nan 4.420 nan 0.000 0.216 16 P C 0.782 178.081 177.300 -0.002 0.000 1.153 16 P CA 1.342 64.441 63.100 -0.002 0.000 0.858 16 P CB 0.109 31.801 31.700 -0.012 0.000 0.789 17 E N 0.104 120.300 120.200 -0.007 0.000 2.472 17 E HA -0.083 4.267 4.350 0.000 0.000 0.200 17 E C 1.023 177.623 176.600 -0.000 0.000 1.046 17 E CA 1.184 57.580 56.400 -0.007 0.000 0.871 17 E CB -0.693 28.999 29.700 -0.013 0.000 0.806 17 E HN 0.284 nan 8.360 nan 0.000 0.533 18 V N -2.391 117.527 119.914 0.006 0.000 3.078 18 V HA 0.285 4.405 4.120 0.000 0.000 0.344 18 V C 1.433 177.538 176.094 0.019 0.000 1.409 18 V CA -0.379 61.927 62.300 0.009 0.000 1.146 18 V CB -0.501 31.326 31.823 0.006 0.000 1.126 18 V HN 0.033 nan 8.190 nan 0.000 0.513 19 L N -0.063 121.171 121.223 0.018 0.000 2.418 19 L HA 0.285 4.625 4.340 0.000 0.000 0.218 19 L C 0.944 177.827 176.870 0.022 0.000 1.125 19 L CA 0.812 55.667 54.840 0.025 0.000 0.835 19 L CB 0.123 42.193 42.059 0.019 0.000 0.953 19 L HN 0.364 nan 8.230 nan 0.000 0.454 20 D N -0.494 119.915 120.400 0.015 0.000 2.380 20 D HA 0.034 4.674 4.640 0.000 0.000 0.230 20 D C 1.219 177.528 176.300 0.015 0.000 1.154 20 D CA 0.011 54.019 54.000 0.013 0.000 0.859 20 D CB 1.388 42.193 40.800 0.008 0.000 1.045 20 D HN 0.027 nan 8.370 nan 0.000 0.495 21 S N 1.425 117.136 115.700 0.018 0.000 2.507 21 S HA -0.155 4.316 4.470 0.000 0.000 0.235 21 S C 1.474 176.082 174.600 0.014 0.000 0.988 21 S CA 1.159 59.370 58.200 0.019 0.000 0.944 21 S CB -0.395 62.819 63.200 0.023 0.000 0.762 21 S HN 0.498 nan 8.310 nan 0.000 0.526 22 T N -1.705 112.856 114.554 0.011 0.000 3.122 22 T HA 0.353 4.704 4.350 0.000 0.000 0.250 22 T C 0.204 174.908 174.700 0.007 0.000 1.067 22 T CA -0.519 61.586 62.100 0.009 0.000 0.966 22 T CB 0.001 68.874 68.868 0.007 0.000 1.002 22 T HN 0.050 nan 8.240 nan 0.000 0.542 23 K N 1.672 122.077 120.400 0.008 0.000 2.316 23 K HA 0.532 4.852 4.320 0.000 0.000 0.251 23 K C -0.434 176.169 176.600 0.006 0.000 0.934 23 K CA -0.533 55.758 56.287 0.006 0.000 0.802 23 K CB 2.089 34.592 32.500 0.005 0.000 1.171 23 K HN 0.152 nan 8.250 nan 0.000 0.426 24 S N 0.550 116.253 115.700 0.005 0.000 2.564 24 S HA 0.073 4.543 4.470 0.000 0.000 0.278 24 S C 0.599 175.202 174.600 0.004 0.000 1.333 24 S CA -0.151 58.052 58.200 0.005 0.000 1.048 24 S CB 0.394 63.597 63.200 0.005 0.000 0.900 24 S HN 0.486 nan 8.310 nan 0.000 0.505 25 S N 3.707 119.409 115.700 0.004 0.000 2.575 25 S HA 0.141 4.611 4.470 0.000 0.000 0.215 25 S C 1.479 176.081 174.600 0.004 0.000 0.966 25 S CA -0.149 58.053 58.200 0.003 0.000 0.911 25 S CB 0.009 63.209 63.200 0.001 0.000 0.780 25 S HN 0.706 nan 8.310 nan 0.000 0.514 26 K N 1.173 121.576 120.400 0.005 0.000 2.362 26 K HA -0.055 4.265 4.320 0.000 0.000 0.200 26 K C 1.888 178.493 176.600 0.008 0.000 1.046 26 K CA 0.783 57.075 56.287 0.008 0.000 0.952 26 K CB 0.040 32.545 32.500 0.008 0.000 0.753 26 K HN 0.133 nan 8.250 nan 0.000 0.466 27 E N 0.466 120.670 120.200 0.006 0.000 2.208 27 E HA -0.090 4.260 4.350 0.000 0.000 0.193 27 E C 1.461 178.064 176.600 0.005 0.000 0.988 27 E CA 1.272 57.675 56.400 0.005 0.000 0.828 27 E CB 0.170 29.872 29.700 0.003 0.000 0.763 27 E HN 0.214 nan 8.360 nan 0.000 0.478 28 S N -1.313 114.390 115.700 0.004 0.000 2.523 28 S HA 0.022 4.492 4.470 0.000 0.000 0.217 28 S C 1.892 176.496 174.600 0.007 0.000 0.996 28 S CA 0.392 58.594 58.200 0.002 0.000 0.921 28 S CB -0.141 63.056 63.200 -0.004 0.000 0.829 28 S HN 0.240 nan 8.310 nan 0.000 0.495 29 S N 2.410 118.117 115.700 0.011 0.000 2.374 29 S HA -0.216 4.254 4.470 0.000 0.000 0.227 29 S C 1.694 176.311 174.600 0.028 0.000 1.037 29 S CA 1.406 59.616 58.200 0.017 0.000 1.024 29 S CB -0.705 62.506 63.200 0.019 0.000 0.861 29 S HN 0.647 nan 8.310 nan 0.000 0.456 30 E N 1.238 121.458 120.200 0.032 0.000 2.106 30 E HA -0.007 4.343 4.350 0.000 0.000 0.192 30 E C 2.457 179.086 176.600 0.049 0.000 0.984 30 E CA 0.982 57.410 56.400 0.046 0.000 0.806 30 E CB -0.382 29.341 29.700 0.039 0.000 0.750 30 E HN 0.747 nan 8.360 nan 0.000 0.458 31 A N 1.239 124.078 122.820 0.032 0.000 1.897 31 A HA -0.141 4.179 4.320 0.000 0.000 0.215 31 A C 2.029 179.638 177.584 0.043 0.000 1.181 31 A CA 1.031 53.087 52.037 0.031 0.000 0.620 31 A CB -0.285 18.716 19.000 0.003 0.000 0.821 31 A HN 0.062 nan 8.150 nan 0.000 0.443 32 R N -0.261 120.254 120.500 0.026 0.000 2.096 32 R HA -0.083 4.257 4.340 0.000 0.000 0.235 32 R C 2.098 178.404 176.300 0.010 0.000 1.127 32 R CA 1.612 57.729 56.100 0.028 0.000 0.968 32 R CB -0.210 30.094 30.300 0.007 0.000 0.861 32 R HN 0.474 nan 8.270 nan 0.000 0.440 33 K N -0.531 119.862 120.400 -0.011 0.000 2.137 33 K HA 0.006 4.327 4.320 0.000 0.000 0.202 33 K C 2.146 178.693 176.600 -0.088 0.000 1.052 33 K CA 0.972 57.193 56.287 -0.109 0.000 0.961 33 K CB -0.054 32.475 32.500 0.048 0.000 0.741 33 K HN 0.236 nan 8.250 nan 0.000 0.452 34 G N 0.945 109.788 108.800 0.073 0.000 2.450 34 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 34 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 34 G C 1.321 176.298 174.900 0.128 0.000 1.130 34 G CA 0.460 45.637 45.100 0.129 0.000 0.760 34 G HN 0.253 nan 8.290 nan 0.000 0.557 35 F N 1.530 121.444 119.950 -0.060 0.000 2.084 35 F HA -0.064 4.463 4.527 0.000 0.000 0.296 35 F C 2.982 178.721 175.800 -0.101 0.000 1.111 35 F CA 1.511 59.475 58.000 -0.061 0.000 1.224 35 F CB 0.034 38.998 39.000 -0.061 0.000 0.991 35 F HN 0.153 nan 8.300 nan 0.000 0.471 36 S N -0.453 115.069 115.700 -0.296 0.000 2.383 36 S HA -0.232 4.238 4.470 0.000 0.000 0.229 36 S C 1.523 175.891 174.600 -0.387 0.000 1.030 36 S CA 1.428 59.345 58.200 -0.473 0.000 1.002 36 S CB -0.595 62.272 63.200 -0.554 0.000 0.829 36 S HN 0.446 nan 8.310 nan 0.000 0.467 37 Y N 0.620 120.872 120.300 -0.080 0.000 2.516 37 Y HA 0.175 4.725 4.550 0.000 0.000 0.291 37 Y C 1.885 177.740 175.900 -0.074 0.000 1.131 37 Y CA -0.461 57.602 58.100 -0.062 0.000 1.281 37 Y CB -0.562 37.883 38.460 -0.025 0.000 1.013 37 Y HN 0.197 nan 8.280 nan 0.000 0.554 38 L N -0.945 120.281 121.223 0.005 0.000 2.095 38 L HA -0.049 4.291 4.340 0.000 0.000 0.204 38 L C 2.085 178.894 176.870 -0.100 0.000 1.080 38 L CA 1.332 56.160 54.840 -0.021 0.000 0.759 38 L CB -0.924 41.137 42.059 0.003 0.000 0.914 38 L HN -0.011 nan 8.230 nan 0.000 0.439 39 V N -0.337 119.427 119.914 -0.251 0.000 2.295 39 V HA -0.295 3.825 4.120 0.000 0.000 0.246 39 V C 2.479 178.501 176.094 -0.120 0.000 1.049 39 V CA 2.294 64.439 62.300 -0.259 0.000 1.024 39 V CB -1.009 30.562 31.823 -0.419 0.000 0.648 39 V HN 0.537 nan 8.190 nan 0.000 0.447 40 T N 0.116 114.628 114.554 -0.070 0.000 2.821 40 T HA -0.105 4.246 4.350 0.000 0.000 0.267 40 T C 1.993 176.698 174.700 0.009 0.000 1.046 40 T CA 1.462 63.562 62.100 0.001 0.000 1.139 40 T CB -0.323 68.601 68.868 0.093 0.000 0.871 40 T HN 0.567 nan 8.240 nan 0.000 0.454 41 A N 1.244 124.072 122.820 0.014 0.000 1.897 41 A HA -0.063 4.257 4.320 0.000 0.000 0.215 41 A C 2.538 180.121 177.584 -0.001 0.000 1.181 41 A CA 1.760 53.803 52.037 0.011 0.000 0.620 41 A CB -1.071 17.942 19.000 0.020 0.000 0.821 41 A HN 0.447 nan 8.150 nan 0.000 0.443 42 T N -0.213 114.332 114.554 -0.015 0.000 2.821 42 T HA -0.095 4.255 4.350 0.000 0.000 0.267 42 T C 1.955 176.647 174.700 -0.013 0.000 1.046 42 T CA 1.854 63.943 62.100 -0.017 0.000 1.139 42 T CB -0.425 68.426 68.868 -0.029 0.000 0.871 42 T HN 0.529 nan 8.240 nan 0.000 0.454 43 T N 1.783 116.326 114.554 -0.018 0.000 2.777 43 T HA -0.091 4.259 4.350 0.000 0.000 0.266 43 T C 2.314 177.016 174.700 0.005 0.000 1.040 43 T CA 1.489 63.583 62.100 -0.009 0.000 1.141 43 T CB -0.621 68.237 68.868 -0.017 0.000 0.868 43 T HN 0.381 nan 8.240 nan 0.000 0.444 44 T N 1.837 116.394 114.554 0.005 0.000 2.720 44 T HA -0.079 4.271 4.350 0.000 0.000 0.268 44 T C 2.138 176.851 174.700 0.021 0.000 1.037 44 T CA 0.911 63.017 62.100 0.011 0.000 1.144 44 T CB -0.509 68.363 68.868 0.007 0.000 0.864 44 T HN 0.131 nan 8.240 nan 0.000 0.444 45 V N 1.195 121.121 119.914 0.021 0.000 2.427 45 V HA -0.059 4.061 4.120 0.000 0.000 0.248 45 V C 2.807 178.937 176.094 0.060 0.000 1.051 45 V CA 1.869 64.190 62.300 0.035 0.000 1.048 45 V CB -1.244 30.590 31.823 0.018 0.000 0.666 45 V HN 0.595 nan 8.190 nan 0.000 0.456 46 G N -0.229 108.596 108.800 0.042 0.000 2.433 46 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 46 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 46 G C 1.685 176.652 174.900 0.111 0.000 1.186 46 G CA 1.238 46.376 45.100 0.063 0.000 0.779 46 G HN 0.369 nan 8.290 nan 0.000 0.543 47 V N 1.582 121.535 119.914 0.066 0.000 2.407 47 V HA -0.128 3.992 4.120 0.000 0.000 0.248 47 V C 3.320 179.447 176.094 0.055 0.000 1.055 47 V CA 1.981 64.313 62.300 0.053 0.000 1.049 47 V CB -0.793 31.045 31.823 0.025 0.000 0.662 47 V HN 0.489 nan 8.190 nan 0.000 0.455 48 A N -0.747 122.109 122.820 0.060 0.000 1.902 48 A HA -0.274 4.046 4.320 0.000 0.000 0.217 48 A C 2.158 179.784 177.584 0.069 0.000 1.181 48 A CA 2.111 54.178 52.037 0.049 0.000 0.623 48 A CB -0.778 18.251 19.000 0.048 0.000 0.818 48 A HN 0.659 nan 8.150 nan 0.000 0.443 49 Y N 0.721 121.019 120.300 -0.002 0.000 2.097 49 Y HA -0.130 4.420 4.550 0.000 0.000 0.282 49 Y C 2.637 178.540 175.900 0.004 0.000 1.152 49 Y CA 1.526 59.627 58.100 0.001 0.000 1.136 49 Y CB -0.668 37.793 38.460 0.002 0.000 0.975 49 Y HN 0.304 nan 8.280 nan 0.000 0.498 50 A N 0.836 123.679 122.820 0.038 0.000 1.865 50 A HA -0.170 4.150 4.320 0.000 0.000 0.217 50 A C 2.459 179.981 177.584 -0.102 0.000 1.191 50 A CA 2.360 54.365 52.037 -0.054 0.000 0.623 50 A CB -1.666 17.370 19.000 0.061 0.000 0.826 50 A HN 0.681 nan 8.150 nan 0.000 0.444 51 A N -0.209 122.577 122.820 -0.057 0.000 1.902 51 A HA -0.186 4.134 4.320 0.000 0.000 0.217 51 A C 2.180 179.714 177.584 -0.082 0.000 1.181 51 A CA 2.052 54.052 52.037 -0.062 0.000 0.623 51 A CB -0.479 18.496 19.000 -0.042 0.000 0.818 51 A HN 0.539 nan 8.150 nan 0.000 0.443 52 K N -0.139 120.203 120.400 -0.097 0.000 2.057 52 K HA -0.197 4.123 4.320 0.000 0.000 0.207 52 K C 1.659 178.186 176.600 -0.123 0.000 1.049 52 K CA 1.664 57.893 56.287 -0.097 0.000 0.931 52 K CB -0.411 32.033 32.500 -0.092 0.000 0.714 52 K HN 0.491 nan 8.250 nan 0.000 0.440 53 N N 0.656 119.227 118.700 -0.215 0.000 2.058 53 N HA -0.139 4.601 4.740 0.000 0.000 0.191 53 N C 2.020 177.489 175.510 -0.069 0.000 1.037 53 N CA 1.535 54.467 53.050 -0.198 0.000 0.848 53 N CB -0.240 38.039 38.487 -0.345 0.000 1.021 53 N HN 0.023 nan 8.380 nan 0.000 0.422 54 V N 1.309 121.196 119.914 -0.044 0.000 2.295 54 V HA -0.171 3.949 4.120 0.000 0.000 0.246 54 V C 2.551 178.711 176.094 0.110 0.000 1.049 54 V CA 1.229 63.565 62.300 0.059 0.000 1.024 54 V CB -0.572 31.255 31.823 0.007 0.000 0.648 54 V HN 0.055 nan 8.190 nan 0.000 0.447 55 V N 1.114 121.028 119.914 -0.001 0.000 2.295 55 V HA -0.236 3.885 4.120 0.000 0.000 0.246 55 V C 2.731 178.865 176.094 0.067 0.000 1.049 55 V CA 2.368 64.667 62.300 -0.002 0.000 1.024 55 V CB -0.797 31.000 31.823 -0.044 0.000 0.648 55 V HN 0.781 nan 8.190 nan 0.000 0.447 56 S N -0.684 115.035 115.700 0.032 0.000 2.423 56 S HA -0.252 4.218 4.470 0.000 0.000 0.231 56 S C 1.850 176.480 174.600 0.050 0.000 1.014 56 S CA 1.409 59.626 58.200 0.028 0.000 0.965 56 S CB -0.379 62.816 63.200 -0.008 0.000 0.785 56 S HN 0.692 nan 8.310 nan 0.000 0.495 57 Q N -0.197 119.652 119.800 0.082 0.000 2.046 57 Q HA 0.043 4.384 4.340 0.000 0.000 0.200 57 Q C 1.734 177.758 176.000 0.040 0.000 0.975 57 Q CA 1.495 57.326 55.803 0.047 0.000 0.836 57 Q CB -0.303 28.461 28.738 0.043 0.000 0.896 57 Q HN 0.607 nan 8.270 nan 0.000 0.428 58 F N -0.160 119.771 119.950 -0.033 0.000 2.146 58 F HA -0.200 4.327 4.527 0.000 0.000 0.298 58 F C 2.258 178.043 175.800 -0.026 0.000 1.096 58 F CA 0.785 58.769 58.000 -0.027 0.000 1.275 58 F CB -0.566 38.418 39.000 -0.026 0.000 1.008 58 F HN -0.124 nan 8.300 nan 0.000 0.480 59 V N -1.147 118.864 119.914 0.162 0.000 2.343 59 V HA -0.305 3.815 4.120 0.000 0.000 0.247 59 V C 2.542 178.654 176.094 0.030 0.000 1.051 59 V CA 2.080 64.425 62.300 0.074 0.000 1.036 59 V CB -0.933 30.918 31.823 0.046 0.000 0.654 59 V HN 0.415 nan 8.190 nan 0.000 0.451 60 S N 0.518 116.228 115.700 0.017 0.000 2.383 60 S HA -0.213 4.257 4.470 0.000 0.000 0.229 60 S C 2.275 176.857 174.600 -0.031 0.000 1.030 60 S CA 1.998 60.191 58.200 -0.012 0.000 1.002 60 S CB -0.435 62.753 63.200 -0.019 0.000 0.829 60 S HN 0.838 nan 8.310 nan 0.000 0.467 61 S N 0.482 116.153 115.700 -0.049 0.000 2.442 61 S HA -0.014 4.456 4.470 0.000 0.000 0.236 61 S C 1.746 176.319 174.600 -0.046 0.000 1.007 61 S CA 1.166 59.321 58.200 -0.075 0.000 0.965 61 S CB -0.491 62.623 63.200 -0.142 0.000 0.773 61 S HN 0.612 nan 8.310 nan 0.000 0.504 62 M N 1.349 120.936 119.600 -0.022 0.000 2.541 62 M HA 0.214 4.695 4.480 0.000 0.000 0.252 62 M C 0.557 176.845 176.300 -0.020 0.000 1.125 62 M CA -0.036 55.255 55.300 -0.015 0.000 1.091 62 M CB 0.066 32.667 32.600 0.002 0.000 1.420 62 M HN 0.172 nan 8.290 nan 0.000 0.486 63 S N 0.905 116.592 115.700 -0.022 0.000 2.614 63 S HA 0.444 4.914 4.470 0.000 0.000 0.265 63 S C 0.253 174.834 174.600 -0.031 0.000 1.303 63 S CA -0.815 57.370 58.200 -0.026 0.000 1.000 63 S CB 0.866 64.051 63.200 -0.025 0.000 0.935 63 S HN 0.416 nan 8.310 nan 0.000 0.551 64 A N 2.461 125.260 122.820 -0.034 0.000 2.591 64 A HA 0.245 4.565 4.320 0.000 0.000 0.244 64 A C 0.837 178.398 177.584 -0.038 0.000 1.031 64 A CA -0.111 51.903 52.037 -0.038 0.000 0.767 64 A CB -0.557 18.417 19.000 -0.043 0.000 0.942 64 A HN 0.860 nan 8.150 nan 0.000 0.514 65 S N 2.335 118.012 115.700 -0.037 0.000 2.614 65 S HA 0.482 4.952 4.470 0.000 0.000 0.265 65 S C 1.475 176.053 174.600 -0.036 0.000 1.303 65 S CA -0.241 57.937 58.200 -0.037 0.000 1.000 65 S CB 1.143 64.322 63.200 -0.036 0.000 0.935 65 S HN 1.674 nan 8.310 nan 0.000 0.551 66 A N 1.298 124.097 122.820 -0.034 0.000 1.986 66 A HA -0.200 4.120 4.320 0.000 0.000 0.220 66 A C 1.894 179.459 177.584 -0.031 0.000 1.171 66 A CA 1.829 53.847 52.037 -0.032 0.000 0.640 66 A CB -1.094 17.889 19.000 -0.029 0.000 0.811 66 A HN 0.982 nan 8.150 nan 0.000 0.451 67 D N -0.517 119.865 120.400 -0.030 0.000 2.277 67 D HA -0.053 4.587 4.640 0.000 0.000 0.208 67 D C 1.601 177.880 176.300 -0.034 0.000 0.962 67 D CA 1.246 55.229 54.000 -0.029 0.000 0.865 67 D CB -0.452 40.333 40.800 -0.026 0.000 0.939 67 D HN 0.289 nan 8.370 nan 0.000 0.510 68 V N 0.875 120.766 119.914 -0.039 0.000 2.788 68 V HA -0.061 4.059 4.120 0.000 0.000 0.251 68 V C 2.510 178.570 176.094 -0.057 0.000 1.068 68 V CA 0.632 62.903 62.300 -0.047 0.000 1.090 68 V CB -0.263 31.532 31.823 -0.047 0.000 0.710 68 V HN 0.174 nan 8.190 nan 0.000 0.467 69 L N 0.379 121.571 121.223 -0.052 0.000 2.492 69 L HA 0.222 4.562 4.340 0.000 0.000 0.223 69 L C 1.466 178.303 176.870 -0.055 0.000 1.132 69 L CA 0.205 55.011 54.840 -0.056 0.000 0.850 69 L CB -0.394 41.637 42.059 -0.046 0.000 0.966 69 L HN 0.261 nan 8.230 nan 0.000 0.454 70 A N 1.541 124.333 122.820 -0.047 0.000 2.489 70 A HA 0.380 4.700 4.320 0.000 0.000 0.289 70 A C 0.217 177.772 177.584 -0.049 0.000 1.216 70 A CA 0.252 52.265 52.037 -0.040 0.000 0.883 70 A CB -0.334 18.649 19.000 -0.029 0.000 1.110 70 A HN 0.212 nan 8.150 nan 0.000 0.523 71 M N 2.091 121.660 119.600 -0.053 0.000 2.705 71 M HA 0.648 5.128 4.480 0.000 0.000 0.311 71 M C 0.146 176.435 176.300 -0.017 0.000 1.214 71 M CA -0.478 54.782 55.300 -0.066 0.000 0.920 71 M CB 2.316 34.847 32.600 -0.114 0.000 1.687 71 M HN 0.770 nan 8.290 nan 0.000 0.481 72 S N -0.396 115.315 115.700 0.019 0.000 2.567 72 S HA 0.537 5.007 4.470 0.000 0.000 0.270 72 S C -1.221 173.514 174.600 0.225 0.000 1.152 72 S CA -1.252 56.998 58.200 0.084 0.000 0.835 72 S CB 1.829 65.066 63.200 0.062 0.000 1.115 72 S HN 0.677 nan 8.310 nan 0.000 0.459 73 K N 0.407 120.928 120.400 0.202 0.000 2.136 73 K HA 0.569 4.889 4.320 0.000 0.000 0.237 73 K C -0.511 176.175 176.600 0.143 0.000 1.048 73 K CA -0.529 55.903 56.287 0.241 0.000 0.880 73 K CB 0.346 32.889 32.500 0.072 0.000 1.105 73 K HN 0.652 nan 8.250 nan 0.000 0.507 74 I N 0.338 120.835 120.570 -0.122 0.000 2.607 74 I HA 0.127 4.297 4.170 0.000 0.000 0.290 74 I C -1.294 174.618 176.117 -0.342 0.000 1.129 74 I CA -0.523 60.627 61.300 -0.250 0.000 1.042 74 I CB 1.821 39.561 38.000 -0.434 0.000 1.242 74 I HN 0.573 nan 8.210 nan 0.000 0.421 75 E N 7.834 127.876 120.200 -0.264 0.000 2.174 75 E HA 0.517 4.867 4.350 0.000 0.000 0.282 75 E C -1.049 175.345 176.600 -0.344 0.000 0.992 75 E CA -0.515 55.724 56.400 -0.269 0.000 0.803 75 E CB 2.232 31.829 29.700 -0.172 0.000 1.090 75 E HN 0.450 nan 8.360 nan 0.000 0.396 76 I N 2.426 122.758 120.570 -0.395 0.000 2.474 76 I HA 0.238 4.408 4.170 0.000 0.000 0.294 76 I C -0.068 175.872 176.117 -0.297 0.000 1.005 76 I CA -0.916 60.118 61.300 -0.445 0.000 1.113 76 I CB 1.840 39.463 38.000 -0.629 0.000 1.289 76 I HN 0.288 nan 8.210 nan 0.000 0.436 77 K N 5.832 126.111 120.400 -0.201 0.000 2.250 77 K HA 0.340 4.660 4.320 0.000 0.000 0.280 77 K C 0.742 177.276 176.600 -0.110 0.000 1.098 77 K CA -0.305 55.909 56.287 -0.121 0.000 0.916 77 K CB 0.584 33.054 32.500 -0.048 0.000 1.209 77 K HN 0.644 nan 8.250 nan 0.000 0.461 78 L N 2.156 123.252 121.223 -0.212 0.000 2.131 78 L HA -0.220 4.121 4.340 0.000 0.000 0.210 78 L C 2.211 179.092 176.870 0.019 0.000 1.092 78 L CA 1.309 55.961 54.840 -0.313 0.000 0.759 78 L CB -0.492 41.190 42.059 -0.628 0.000 0.903 78 L HN 0.676 nan 8.230 nan 0.000 0.435 79 S N -1.447 114.278 115.700 0.042 0.000 2.419 79 S HA -0.187 4.283 4.470 0.000 0.000 0.233 79 S C 1.525 176.207 174.600 0.136 0.000 1.016 79 S CA 1.081 59.348 58.200 0.112 0.000 0.974 79 S CB -0.359 62.882 63.200 0.068 0.000 0.786 79 S HN 0.401 nan 8.310 nan 0.000 0.492 80 D N 1.373 121.841 120.400 0.114 0.000 2.348 80 D HA 0.133 4.773 4.640 0.000 0.000 0.216 80 D C 0.224 176.624 176.300 0.168 0.000 0.970 80 D CA 0.581 54.655 54.000 0.123 0.000 0.889 80 D CB -0.029 40.838 40.800 0.112 0.000 0.912 80 D HN 0.494 nan 8.370 nan 0.000 0.524 81 I N 2.273 122.992 120.570 0.247 0.000 2.337 81 I HA 0.202 4.372 4.170 0.000 0.000 0.285 81 I C -2.335 174.027 176.117 0.408 0.000 1.041 81 I CA -1.986 59.507 61.300 0.321 0.000 1.199 81 I CB 1.532 39.797 38.000 0.441 0.000 1.370 81 I HN -0.379 nan 8.210 nan 0.000 0.470 82 P HA 0.019 nan 4.420 nan 0.000 0.270 82 P C -0.224 177.102 177.300 0.043 0.000 1.223 82 P CA -0.369 62.831 63.100 0.167 0.000 0.785 82 P CB 0.558 32.293 31.700 0.058 0.000 0.923 83 E N 0.946 120.954 120.200 -0.321 0.000 2.415 83 E HA 0.186 4.536 4.350 0.000 0.000 0.263 83 E C 1.056 177.455 176.600 -0.334 0.000 0.995 83 E CA 0.964 56.893 56.400 -0.784 0.000 0.915 83 E CB -0.500 28.782 29.700 -0.697 0.000 0.951 83 E HN 0.735 nan 8.360 nan 0.000 0.449 84 G N 4.071 112.705 108.800 -0.277 0.000 2.217 84 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 84 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 84 G C 0.234 175.074 174.900 -0.100 0.000 0.990 84 G CA 0.411 45.416 45.100 -0.159 0.000 0.627 84 G HN 0.551 nan 8.290 nan 0.000 0.522 85 K N 0.664 121.034 120.400 -0.052 0.000 2.201 85 K HA 0.494 4.814 4.320 0.000 0.000 0.278 85 K C -0.381 176.225 176.600 0.010 0.000 1.027 85 K CA -0.577 55.699 56.287 -0.018 0.000 0.909 85 K CB 0.414 32.926 32.500 0.021 0.000 1.062 85 K HN 0.172 nan 8.250 nan 0.000 0.465 86 N N 4.068 122.734 118.700 -0.057 0.000 2.425 86 N HA 0.229 4.969 4.740 0.000 0.000 0.268 86 N C -1.329 174.117 175.510 -0.106 0.000 0.991 86 N CA -0.607 52.396 53.050 -0.079 0.000 0.931 86 N CB 0.829 39.188 38.487 -0.213 0.000 1.130 86 N HN 0.463 nan 8.380 nan 0.000 0.493 87 M N 3.985 123.559 119.600 -0.044 0.000 2.294 87 M HA 0.654 5.134 4.480 0.000 0.000 0.335 87 M C -1.265 174.903 176.300 -0.219 0.000 1.079 87 M CA -0.692 54.506 55.300 -0.170 0.000 0.982 87 M CB 1.484 33.997 32.600 -0.146 0.000 1.651 87 M HN 0.568 nan 8.290 nan 0.000 0.437 88 A N 4.769 127.416 122.820 -0.289 0.000 2.305 88 A HA 0.844 5.164 4.320 0.000 0.000 0.322 88 A C -1.511 175.857 177.584 -0.360 0.000 1.187 88 A CA -0.376 51.634 52.037 -0.045 0.000 0.825 88 A CB 0.288 19.392 19.000 0.174 0.000 1.164 88 A HN 0.763 nan 8.150 nan 0.000 0.498 89 F N 0.524 120.570 119.950 0.159 0.000 2.577 89 F HA 0.576 5.104 4.527 0.000 0.000 0.318 89 F C 0.249 176.124 175.800 0.125 0.000 1.065 89 F CA -0.875 57.188 58.000 0.104 0.000 0.929 89 F CB 2.173 41.205 39.000 0.054 0.000 1.237 89 F HN 0.484 nan 8.300 nan 0.000 0.468 90 K N 1.470 122.054 120.400 0.307 0.000 2.227 90 K HA 0.387 4.707 4.320 0.000 0.000 0.280 90 K C -1.950 174.836 176.600 0.310 0.000 1.041 90 K CA -0.211 56.211 56.287 0.225 0.000 0.905 90 K CB 0.601 33.189 32.500 0.146 0.000 1.068 90 K HN 0.610 nan 8.250 nan 0.000 0.470 91 W N 5.233 126.555 121.300 0.037 0.000 3.405 91 W HA 0.328 4.988 4.660 0.000 0.000 0.329 91 W C -0.624 175.886 176.519 -0.015 0.000 1.142 91 W CA -0.726 56.622 57.345 0.006 0.000 1.235 91 W CB 0.996 30.454 29.460 -0.004 0.000 1.341 91 W HN 0.811 nan 8.180 nan 0.000 0.481 92 R N 4.072 124.256 120.500 -0.527 0.000 3.627 92 R HA -0.215 4.125 4.340 0.000 0.000 0.281 92 R C 1.192 177.306 176.300 -0.310 0.000 1.140 92 R CA 1.845 57.592 56.100 -0.588 0.000 0.761 92 R CB -1.419 28.232 30.300 -1.080 0.000 1.181 92 R HN 1.548 nan 8.270 nan 0.000 0.472 93 G N -1.144 107.561 108.800 -0.158 0.000 2.279 93 G HA2 -0.338 3.622 3.960 0.000 0.000 0.223 93 G HA3 -0.338 3.622 3.960 0.000 0.000 0.223 93 G C 0.115 174.981 174.900 -0.057 0.000 1.015 93 G CA 0.534 45.578 45.100 -0.093 0.000 0.621 93 G HN 0.397 nan 8.290 nan 0.000 0.506 94 K N 0.698 121.061 120.400 -0.061 0.000 2.303 94 K HA 0.649 4.969 4.320 0.000 0.000 0.233 94 K C -3.053 173.556 176.600 0.016 0.000 1.046 94 K CA -2.246 54.017 56.287 -0.039 0.000 0.895 94 K CB 1.402 33.853 32.500 -0.080 0.000 1.220 94 K HN 0.010 nan 8.250 nan 0.000 0.470 95 P HA 0.122 nan 4.420 nan 0.000 0.275 95 P C -1.351 175.919 177.300 -0.051 0.000 1.228 95 P CA -0.427 62.659 63.100 -0.025 0.000 0.786 95 P CB 0.481 32.101 31.700 -0.134 0.000 0.927 96 L N 3.930 125.230 121.223 0.128 0.000 2.372 96 L HA 0.554 4.894 4.340 0.000 0.000 0.274 96 L C -1.577 175.491 176.870 0.331 0.000 0.988 96 L CA -0.425 54.516 54.840 0.169 0.000 0.833 96 L CB 0.277 42.484 42.059 0.246 0.000 1.236 96 L HN 0.068 nan 8.230 nan 0.000 0.410 97 F N 4.880 124.890 119.950 0.100 0.000 2.404 97 F HA 0.611 5.138 4.527 0.000 0.000 0.339 97 F C 0.115 175.993 175.800 0.130 0.000 1.105 97 F CA -1.044 57.023 58.000 0.112 0.000 1.087 97 F CB 1.837 40.883 39.000 0.076 0.000 1.143 97 F HN 0.122 nan 8.300 nan 0.000 0.491 98 V N 4.649 124.791 119.914 0.380 0.000 2.419 98 V HA 0.424 4.544 4.120 0.000 0.000 0.287 98 V C -0.320 175.987 176.094 0.355 0.000 1.017 98 V CA -0.855 61.628 62.300 0.305 0.000 0.844 98 V CB 1.703 33.693 31.823 0.278 0.000 1.011 98 V HN 0.688 nan 8.190 nan 0.000 0.429 99 R N 2.747 123.465 120.500 0.363 0.000 2.437 99 R HA 0.455 4.795 4.340 0.000 0.000 0.310 99 R C -0.553 175.904 176.300 0.263 0.000 0.955 99 R CA -0.651 55.617 56.100 0.280 0.000 0.851 99 R CB 1.063 31.480 30.300 0.194 0.000 1.161 99 R HN 0.890 nan 8.270 nan 0.000 0.446 100 H N 4.971 124.018 119.070 -0.037 0.000 2.846 100 H HA 0.208 4.764 4.556 0.000 0.000 0.278 100 H C -0.355 174.770 175.328 -0.337 0.000 1.117 100 H CA -0.530 55.194 56.048 -0.540 0.000 1.406 100 H CB 0.455 29.891 29.762 -0.543 0.000 1.445 100 H HN 0.354 nan 8.280 nan 0.000 0.469 101 R N 2.565 122.987 120.500 -0.130 0.000 2.500 101 R HA 0.138 4.478 4.340 0.000 0.000 0.275 101 R C 0.331 176.525 176.300 -0.177 0.000 1.051 101 R CA -0.441 55.588 56.100 -0.119 0.000 1.088 101 R CB 1.187 31.460 30.300 -0.044 0.000 1.063 101 R HN 0.632 nan 8.270 nan 0.000 0.511 102 T N -2.019 112.445 114.554 -0.151 0.000 2.881 102 T HA 0.134 4.484 4.350 0.000 0.000 0.278 102 T C 1.169 175.816 174.700 -0.089 0.000 0.982 102 T CA -0.862 61.150 62.100 -0.146 0.000 0.989 102 T CB 1.517 70.308 68.868 -0.127 0.000 1.058 102 T HN 0.626 nan 8.240 nan 0.000 0.529 103 K N 0.917 121.272 120.400 -0.075 0.000 2.063 103 K HA -0.184 4.136 4.320 0.000 0.000 0.208 103 K C 2.181 178.763 176.600 -0.030 0.000 1.048 103 K CA 1.721 57.981 56.287 -0.044 0.000 0.928 103 K CB -0.261 32.217 32.500 -0.037 0.000 0.713 103 K HN 0.772 nan 8.250 nan 0.000 0.442 104 K N 0.351 120.730 120.400 -0.036 0.000 2.063 104 K HA -0.186 4.134 4.320 0.000 0.000 0.208 104 K C 1.813 178.404 176.600 -0.016 0.000 1.048 104 K CA 1.806 58.078 56.287 -0.025 0.000 0.928 104 K CB -0.298 32.183 32.500 -0.032 0.000 0.713 104 K HN 0.276 nan 8.250 nan 0.000 0.442 105 E N 1.184 121.369 120.200 -0.025 0.000 2.051 105 E HA -0.130 4.220 4.350 0.000 0.000 0.192 105 E C 2.207 178.811 176.600 0.007 0.000 0.991 105 E CA 1.361 57.755 56.400 -0.011 0.000 0.799 105 E CB -0.269 29.415 29.700 -0.027 0.000 0.748 105 E HN 0.317 nan 8.360 nan 0.000 0.449 106 I N 1.765 122.335 120.570 0.001 0.000 2.163 106 I HA -0.290 3.880 4.170 0.000 0.000 0.243 106 I C 1.874 178.006 176.117 0.024 0.000 1.085 106 I CA 1.144 62.455 61.300 0.018 0.000 1.347 106 I CB -0.325 37.683 38.000 0.012 0.000 1.044 106 I HN 0.053 nan 8.210 nan 0.000 0.408 107 D N 0.421 120.830 120.400 0.015 0.000 2.144 107 D HA -0.165 4.475 4.640 0.000 0.000 0.200 107 D C 2.277 178.589 176.300 0.021 0.000 0.978 107 D CA 1.081 55.093 54.000 0.020 0.000 0.833 107 D CB -0.267 40.540 40.800 0.012 0.000 0.961 107 D HN 0.464 nan 8.370 nan 0.000 0.470 108 Q N 0.359 120.171 119.800 0.020 0.000 2.050 108 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 108 Q C 1.925 177.943 176.000 0.030 0.000 0.980 108 Q CA 0.862 56.682 55.803 0.029 0.000 0.840 108 Q CB 0.015 28.775 28.738 0.037 0.000 0.898 108 Q HN 0.216 nan 8.270 nan 0.000 0.424 109 E N 0.553 120.768 120.200 0.026 0.000 2.153 109 E HA -0.132 4.218 4.350 0.000 0.000 0.194 109 E C 1.836 178.405 176.600 -0.052 0.000 0.988 109 E CA 1.073 57.475 56.400 0.004 0.000 0.811 109 E CB -0.231 29.481 29.700 0.020 0.000 0.746 109 E HN 0.362 nan 8.360 nan 0.000 0.466 110 A N 1.122 123.930 122.820 -0.019 0.000 1.969 110 A HA 0.022 4.342 4.320 0.000 0.000 0.218 110 A C 2.280 179.861 177.584 -0.006 0.000 1.169 110 A CA 1.535 53.563 52.037 -0.014 0.000 0.635 110 A CB -0.298 18.741 19.000 0.065 0.000 0.810 110 A HN 0.228 nan 8.150 nan 0.000 0.445 111 A N -0.513 122.311 122.820 0.008 0.000 2.206 111 A HA 0.369 4.690 4.320 0.000 0.000 0.211 111 A C 0.880 178.472 177.584 0.012 0.000 1.158 111 A CA 0.196 52.245 52.037 0.020 0.000 0.761 111 A CB -0.564 18.452 19.000 0.026 0.000 0.801 111 A HN 0.243 nan 8.150 nan 0.000 0.473 112 V N 1.759 121.665 119.914 -0.013 0.000 2.599 112 V HA 0.001 4.122 4.120 0.000 0.000 0.300 112 V C 0.689 176.779 176.094 -0.007 0.000 1.034 112 V CA -0.093 62.201 62.300 -0.009 0.000 1.115 112 V CB 0.757 32.560 31.823 -0.034 0.000 0.934 112 V HN 0.436 nan 8.190 nan 0.000 0.485 113 E N 4.281 124.488 120.200 0.012 0.000 1.932 113 E HA 0.114 4.464 4.350 0.000 0.000 0.275 113 E C 0.863 177.470 176.600 0.012 0.000 1.159 113 E CA 0.041 56.452 56.400 0.019 0.000 0.905 113 E CB 1.057 30.770 29.700 0.023 0.000 1.059 113 E HN 0.526 nan 8.360 nan 0.000 0.400 114 V N 3.551 123.476 119.914 0.018 0.000 2.380 114 V HA -0.316 3.804 4.120 0.000 0.000 0.251 114 V C 2.266 178.373 176.094 0.022 0.000 1.063 114 V CA 2.285 64.597 62.300 0.020 0.000 1.055 114 V CB -0.715 31.141 31.823 0.055 0.000 0.657 114 V HN 0.680 nan 8.190 nan 0.000 0.455 115 S N -0.593 115.123 115.700 0.026 0.000 2.547 115 S HA -0.198 4.272 4.470 0.000 0.000 0.235 115 S C 1.638 176.245 174.600 0.012 0.000 0.980 115 S CA 1.243 59.456 58.200 0.021 0.000 0.941 115 S CB -0.351 62.862 63.200 0.022 0.000 0.763 115 S HN 0.744 nan 8.310 nan 0.000 0.532 116 Q N 0.076 119.881 119.800 0.008 0.000 2.282 116 Q HA 0.395 4.735 4.340 0.000 0.000 0.206 116 Q C -0.203 175.790 176.000 -0.011 0.000 0.878 116 Q CA -0.180 55.624 55.803 0.001 0.000 0.944 116 Q CB 0.265 29.006 28.738 0.005 0.000 1.100 116 Q HN 0.556 nan 8.270 nan 0.000 0.509 117 L N 1.282 122.497 121.223 -0.014 0.000 2.417 117 L HA 0.187 4.527 4.340 0.000 0.000 0.268 117 L C 1.656 178.514 176.870 -0.020 0.000 1.158 117 L CA -0.074 54.750 54.840 -0.028 0.000 0.819 117 L CB 0.623 42.668 42.059 -0.023 0.000 1.112 117 L HN 0.192 nan 8.230 nan 0.000 0.458 118 R N 0.562 121.043 120.500 -0.031 0.000 2.148 118 R HA -0.069 4.272 4.340 0.000 0.000 0.223 118 R C -0.006 176.290 176.300 -0.006 0.000 1.088 118 R CA 1.088 57.176 56.100 -0.020 0.000 0.985 118 R CB 0.114 30.395 30.300 -0.032 0.000 0.880 118 R HN 0.575 nan 8.270 nan 0.000 0.451 119 D N 1.905 122.304 120.400 -0.003 0.000 2.441 119 D HA 0.239 4.879 4.640 0.000 0.000 0.287 119 D C -2.475 173.836 176.300 0.019 0.000 1.198 119 D CA -2.721 51.288 54.000 0.015 0.000 0.894 119 D CB 1.339 42.156 40.800 0.028 0.000 1.070 119 D HN 0.136 nan 8.370 nan 0.000 0.499 120 P HA 0.024 nan 4.420 nan 0.000 0.260 120 P C -0.650 176.675 177.300 0.042 0.000 1.207 120 P CA 0.224 63.340 63.100 0.026 0.000 0.780 120 P CB 0.548 32.263 31.700 0.025 0.000 0.789 121 Q N 1.452 121.282 119.800 0.049 0.000 2.320 121 Q HA 0.217 4.557 4.340 0.000 0.000 0.272 121 Q C -0.647 175.406 176.000 0.088 0.000 1.023 121 Q CA -0.681 55.167 55.803 0.076 0.000 0.855 121 Q CB 2.145 30.927 28.738 0.073 0.000 1.367 121 Q HN 0.590 nan 8.270 nan 0.000 0.406 122 H N 1.647 120.742 119.070 0.042 0.000 2.562 122 H HA 0.012 4.568 4.556 0.000 0.000 0.352 122 H C 0.312 175.675 175.328 0.059 0.000 1.125 122 H CA 0.723 56.798 56.048 0.046 0.000 1.379 122 H CB 1.518 31.304 29.762 0.040 0.000 1.464 122 H HN 0.842 nan 8.280 nan 0.000 0.563 123 D N 3.061 123.344 120.400 -0.196 0.000 2.133 123 D HA -0.173 4.467 4.640 0.000 0.000 0.195 123 D C 2.008 178.440 176.300 0.220 0.000 0.997 123 D CA 1.246 55.261 54.000 0.025 0.000 0.840 123 D CB 0.011 40.784 40.800 -0.045 0.000 0.947 123 D HN 0.598 nan 8.370 nan 0.000 0.452 124 L N 0.052 121.563 121.223 0.479 0.000 2.633 124 L HA -0.002 4.338 4.340 0.000 0.000 0.235 124 L C 1.497 178.478 176.870 0.185 0.000 1.163 124 L CA 0.681 55.696 54.840 0.292 0.000 0.859 124 L CB -0.315 41.869 42.059 0.208 0.000 0.973 124 L HN 0.143 nan 8.230 nan 0.000 0.451 125 E N -0.336 119.980 120.200 0.192 0.000 2.472 125 E HA 0.031 4.381 4.350 0.000 0.000 0.196 125 E C 1.436 178.104 176.600 0.112 0.000 1.033 125 E CA -0.012 56.461 56.400 0.122 0.000 0.886 125 E CB 0.427 30.196 29.700 0.115 0.000 0.944 125 E HN 0.431 nan 8.360 nan 0.000 0.492 126 R N 0.467 121.052 120.500 0.141 0.000 2.437 126 R HA 0.132 4.473 4.340 0.000 0.000 0.257 126 R C 0.288 176.706 176.300 0.197 0.000 0.927 126 R CA 0.045 56.233 56.100 0.147 0.000 1.078 126 R CB 1.221 31.608 30.300 0.144 0.000 1.161 126 R HN -0.032 nan 8.270 nan 0.000 0.529 127 V N -3.106 116.931 119.914 0.204 0.000 3.078 127 V HA 0.436 4.557 4.120 0.000 0.000 0.311 127 V C 0.145 176.385 176.094 0.243 0.000 1.138 127 V CA -1.080 61.390 62.300 0.284 0.000 1.007 127 V CB 2.732 34.723 31.823 0.280 0.000 1.045 127 V HN -0.117 nan 8.190 nan 0.000 0.432 128 K N 0.120 120.726 120.400 0.343 0.000 2.262 128 K HA 0.361 4.681 4.320 0.000 0.000 0.200 128 K C 0.066 176.829 176.600 0.272 0.000 1.058 128 K CA 0.454 56.912 56.287 0.285 0.000 0.974 128 K CB 0.327 33.059 32.500 0.387 0.000 0.910 128 K HN 0.619 nan 8.250 nan 0.000 0.484 129 K N 1.012 121.626 120.400 0.356 0.000 2.502 129 K HA 0.205 4.525 4.320 0.000 0.000 0.254 129 K C -2.478 174.269 176.600 0.246 0.000 0.947 129 K CA -1.852 54.561 56.287 0.209 0.000 0.834 129 K CB 2.081 34.617 32.500 0.061 0.000 1.112 129 K HN -0.252 nan 8.250 nan 0.000 0.427 130 P HA -0.305 nan 4.420 nan 0.000 0.218 130 P C 1.033 178.376 177.300 0.072 0.000 1.152 130 P CA 1.381 64.553 63.100 0.121 0.000 0.857 130 P CB 0.255 32.004 31.700 0.081 0.000 0.787 131 E N -1.330 118.864 120.200 -0.010 0.000 2.409 131 E HA -0.164 4.186 4.350 0.000 0.000 0.198 131 E C -0.206 176.168 176.600 -0.377 0.000 1.024 131 E CA 0.727 57.008 56.400 -0.198 0.000 0.861 131 E CB -0.519 29.002 29.700 -0.298 0.000 0.788 131 E HN 0.381 nan 8.360 nan 0.000 0.521 132 W N 0.667 122.054 121.300 0.145 0.000 2.538 132 W HA 0.467 5.127 4.660 0.000 0.000 0.322 132 W C -0.961 175.668 176.519 0.184 0.000 1.028 132 W CA -0.959 56.483 57.345 0.162 0.000 1.228 132 W CB 1.834 31.428 29.460 0.223 0.000 1.356 132 W HN -0.255 nan 8.180 nan 0.000 0.452 133 V N 6.495 126.633 119.914 0.374 0.000 2.448 133 V HA 0.601 4.721 4.120 0.000 0.000 0.295 133 V C -0.675 175.563 176.094 0.239 0.000 1.025 133 V CA -0.851 61.625 62.300 0.294 0.000 0.859 133 V CB 0.988 32.965 31.823 0.256 0.000 0.988 133 V HN 0.464 nan 8.190 nan 0.000 0.431 134 I N 7.828 128.472 120.570 0.125 0.000 2.418 134 I HA 0.537 4.707 4.170 0.000 0.000 0.287 134 I C -0.769 175.390 176.117 0.071 0.000 1.008 134 I CA -0.433 60.850 61.300 -0.028 0.000 1.104 134 I CB 1.643 39.306 38.000 -0.562 0.000 1.264 134 I HN 0.425 nan 8.210 nan 0.000 0.438 135 L N 5.804 127.085 121.223 0.097 0.000 2.376 135 L HA 0.573 4.914 4.340 0.000 0.000 0.258 135 L C -0.780 176.052 176.870 -0.064 0.000 1.013 135 L CA -1.037 53.825 54.840 0.038 0.000 0.822 135 L CB 2.459 44.527 42.059 0.015 0.000 1.388 135 L HN 0.313 nan 8.230 nan 0.000 0.413 136 I N 1.569 122.076 120.570 -0.106 0.000 2.337 136 I HA 0.145 4.315 4.170 0.000 0.000 0.291 136 I C 1.088 176.937 176.117 -0.446 0.000 1.046 136 I CA 0.142 61.347 61.300 -0.159 0.000 1.324 136 I CB 0.880 38.845 38.000 -0.057 0.000 1.409 136 I HN 0.762 nan 8.210 nan 0.000 0.494 137 G N 6.626 114.922 108.800 -0.839 0.000 3.180 137 G HA2 0.312 4.272 3.960 0.000 0.000 0.252 137 G HA3 0.312 4.272 3.960 0.000 0.000 0.252 137 G C -0.029 174.481 174.900 -0.650 0.000 0.871 137 G CA -0.010 44.244 45.100 -1.410 0.000 1.979 137 G HN 0.378 nan 8.290 nan 0.000 0.624 138 V N 0.965 120.631 119.914 -0.414 0.000 2.482 138 V HA 0.165 4.285 4.120 0.000 0.000 0.295 138 V C 0.480 176.470 176.094 -0.172 0.000 1.026 138 V CA -1.471 60.693 62.300 -0.226 0.000 0.856 138 V CB 1.293 33.025 31.823 -0.152 0.000 1.001 138 V HN 0.460 nan 8.190 nan 0.000 0.424 139 C N 4.923 124.165 119.300 -0.096 0.000 2.538 139 C HA 0.083 4.543 4.460 0.000 0.000 0.408 139 C C 2.224 177.275 174.990 0.102 0.000 1.421 139 C CA 0.914 59.961 59.018 0.049 0.000 1.642 139 C CB 0.143 27.980 27.740 0.162 0.000 2.553 139 C HN 1.105 nan 8.230 nan 0.000 0.604 140 T N 2.049 116.714 114.554 0.185 0.000 3.113 140 T HA -0.101 4.249 4.350 0.000 0.000 0.263 140 T C 1.475 176.266 174.700 0.152 0.000 1.143 140 T CA 1.637 63.818 62.100 0.135 0.000 1.090 140 T CB -0.523 68.431 68.868 0.144 0.000 0.922 140 T HN 0.947 nan 8.240 nan 0.000 0.521 141 H N 1.315 120.436 119.070 0.084 0.000 2.343 141 H HA 0.207 4.763 4.556 0.000 0.000 0.307 141 H C 0.925 176.268 175.328 0.024 0.000 1.045 141 H CA 1.061 57.135 56.048 0.043 0.000 1.281 141 H CB -0.043 29.756 29.762 0.062 0.000 1.425 141 H HN 0.326 nan 8.280 nan 0.000 0.540 142 L N 0.105 121.251 121.223 -0.128 0.000 3.289 142 L HA 0.253 4.593 4.340 0.000 0.000 0.291 142 L C 0.935 177.789 176.870 -0.027 0.000 1.279 142 L CA 0.425 55.154 54.840 -0.186 0.000 1.025 142 L CB 1.523 43.393 42.059 -0.315 0.000 1.413 142 L HN 0.801 nan 8.230 nan 0.000 0.593 143 G N -0.576 108.229 108.800 0.009 0.000 2.176 143 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 143 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 143 G C 0.437 175.338 174.900 0.002 0.000 0.979 143 G CA 0.090 45.188 45.100 -0.004 0.000 0.641 143 G HN 0.372 nan 8.290 nan 0.000 0.530 144 c N -0.332 118.288 118.600 0.033 0.000 2.633 144 c HA 0.558 5.128 4.570 0.000 0.000 0.345 144 c C 1.350 175.441 174.090 0.002 0.000 1.384 144 c CA -0.360 55.979 56.329 0.017 0.000 2.418 144 c CB 1.165 43.687 42.510 0.019 0.000 2.425 144 c HN 0.417 nan 8.230 nan 0.000 0.705 145 V N 3.292 123.216 119.914 0.017 0.000 2.348 145 V HA 0.238 4.358 4.120 0.000 0.000 0.270 145 V C -2.065 174.093 176.094 0.106 0.000 1.037 145 V CA -0.960 61.366 62.300 0.044 0.000 0.872 145 V CB 0.700 32.578 31.823 0.091 0.000 1.002 145 V HN 0.769 nan 8.190 nan 0.000 0.464 146 P HA 0.222 nan 4.420 nan 0.000 0.268 146 P C -0.343 177.138 177.300 0.301 0.000 1.205 146 P CA -0.026 63.177 63.100 0.171 0.000 0.771 146 P CB 0.544 32.273 31.700 0.048 0.000 0.858 147 I N 1.938 122.667 120.570 0.266 0.000 2.325 147 I HA 0.289 4.459 4.170 0.000 0.000 0.291 147 I C 0.805 177.060 176.117 0.230 0.000 1.019 147 I CA -0.693 60.738 61.300 0.218 0.000 1.302 147 I CB 0.893 38.998 38.000 0.175 0.000 1.401 147 I HN 0.350 nan 8.210 nan 0.000 0.485 148 A N 5.743 128.625 122.820 0.104 0.000 2.498 148 A HA 0.165 4.485 4.320 0.000 0.000 0.239 148 A C 0.990 178.477 177.584 -0.162 0.000 1.068 148 A CA -0.031 51.898 52.037 -0.179 0.000 0.766 148 A CB -0.033 18.790 19.000 -0.294 0.000 1.003 148 A HN 0.948 nan 8.150 nan 0.000 0.497 149 N N -1.746 116.806 118.700 -0.247 0.000 2.800 149 N HA -0.196 4.544 4.740 0.000 0.000 0.250 149 N C 0.086 175.568 175.510 -0.047 0.000 1.078 149 N CA 1.309 54.277 53.050 -0.135 0.000 0.804 149 N CB -1.648 36.768 38.487 -0.119 0.000 1.135 149 N HN 1.238 nan 8.380 nan 0.000 0.565 150 A N -0.438 122.392 122.820 0.017 0.000 2.344 150 A HA 0.914 5.234 4.320 0.000 0.000 0.307 150 A C 0.968 178.616 177.584 0.105 0.000 1.151 150 A CA 0.383 52.447 52.037 0.046 0.000 0.842 150 A CB 1.452 20.513 19.000 0.102 0.000 1.350 150 A HN 1.134 nan 8.150 nan 0.000 0.459 151 G N -0.355 108.433 108.800 -0.020 0.000 2.685 151 G HA2 -0.049 3.911 3.960 0.000 0.000 0.387 151 G HA3 -0.049 3.911 3.960 0.000 0.000 0.387 151 G C -0.439 174.579 174.900 0.196 0.000 1.324 151 G CA 0.125 45.279 45.100 0.090 0.000 0.878 151 G HN 0.699 nan 8.290 nan 0.000 0.527 152 D N -0.151 120.473 120.400 0.374 0.000 2.328 152 D HA 0.259 4.899 4.640 0.000 0.000 0.221 152 D C 0.916 176.829 176.300 -0.645 0.000 1.072 152 D CA 0.666 54.514 54.000 -0.254 0.000 0.850 152 D CB -0.032 40.435 40.800 -0.555 0.000 0.922 152 D HN 0.280 nan 8.370 nan 0.000 0.516 153 F N -0.761 119.272 119.950 0.139 0.000 2.815 153 F HA 0.304 4.831 4.527 0.000 0.000 0.335 153 F C 1.715 177.552 175.800 0.062 0.000 1.179 153 F CA -0.646 57.409 58.000 0.092 0.000 1.204 153 F CB 0.594 39.663 39.000 0.115 0.000 1.050 153 F HN -0.071 nan 8.300 nan 0.000 0.510 154 G N 0.557 109.437 108.800 0.134 0.000 2.216 154 G HA2 -0.340 3.621 3.960 0.000 0.000 0.269 154 G HA3 -0.340 3.621 3.960 0.000 0.000 0.269 154 G C 1.224 176.126 174.900 0.004 0.000 0.981 154 G CA 0.617 45.744 45.100 0.045 0.000 0.658 154 G HN 0.695 nan 8.290 nan 0.000 0.539 155 G N -0.888 107.972 108.800 0.100 0.000 2.549 155 G HA2 0.504 4.464 3.960 0.000 0.000 0.219 155 G HA3 0.504 4.464 3.960 0.000 0.000 0.219 155 G C 0.110 174.854 174.900 -0.259 0.000 1.677 155 G CA 0.534 45.625 45.100 -0.016 0.000 0.929 155 G HN 0.553 nan 8.290 nan 0.000 0.549 156 Y N -2.575 117.883 120.300 0.262 0.000 2.597 156 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 156 Y C -1.615 174.493 175.900 0.347 0.000 1.097 156 Y CA -1.229 57.018 58.100 0.246 0.000 1.037 156 Y CB 1.981 40.557 38.460 0.194 0.000 1.305 156 Y HN 0.348 nan 8.280 nan 0.000 0.463 157 Y N 1.362 121.832 120.300 0.285 0.000 2.346 157 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 157 Y C -1.112 174.868 175.900 0.133 0.000 0.985 157 Y CA -1.660 56.496 58.100 0.094 0.000 1.112 157 Y CB 1.300 39.709 38.460 -0.085 0.000 1.170 157 Y HN 0.889 nan 8.280 nan 0.000 0.447 158 C N 10.268 129.305 119.300 -0.440 0.000 2.303 158 C HA 0.399 4.859 4.460 0.000 0.000 0.341 158 C C -1.096 173.496 174.990 -0.662 0.000 1.244 158 C CA -1.908 56.926 59.018 -0.307 0.000 1.765 158 C CB 0.130 27.848 27.740 -0.037 0.000 2.379 158 C HN 0.813 nan 8.230 nan 0.000 0.530 159 P HA -0.007 nan 4.420 nan 0.000 0.229 159 P C 1.446 178.633 177.300 -0.188 0.000 1.160 159 P CA 1.073 64.055 63.100 -0.196 0.000 0.777 159 P CB -0.054 31.647 31.700 0.002 0.000 0.814 160 c N -0.726 117.734 118.600 -0.233 0.000 2.462 160 c HA -0.065 4.505 4.570 0.000 0.000 0.278 160 c C 1.847 175.495 174.090 -0.736 0.000 1.253 160 c CA 1.170 57.238 56.329 -0.435 0.000 1.713 160 c CB -1.998 40.297 42.510 -0.359 0.000 2.049 160 c HN 0.399 nan 8.230 nan 0.000 0.477 161 H N -1.706 117.360 119.070 -0.006 0.000 2.865 161 H HA 0.377 4.933 4.556 0.000 0.000 0.247 161 H C 1.109 176.402 175.328 -0.058 0.000 1.181 161 H CA 0.571 56.615 56.048 -0.008 0.000 0.975 161 H CB -0.073 29.700 29.762 0.019 0.000 1.899 161 H HN 0.395 nan 8.280 nan 0.000 0.651 162 G N 0.905 109.654 108.800 -0.086 0.000 2.204 162 G HA2 -0.289 3.672 3.960 0.000 0.000 0.244 162 G HA3 -0.289 3.672 3.960 0.000 0.000 0.244 162 G C -0.133 174.776 174.900 0.015 0.000 1.062 162 G CA 0.208 45.294 45.100 -0.024 0.000 0.798 162 G HN 0.318 nan 8.290 nan 0.000 0.496 163 S N 0.747 116.350 115.700 -0.163 0.000 2.489 163 S HA 0.486 4.957 4.470 0.000 0.000 0.277 163 S C 0.160 174.722 174.600 -0.063 0.000 1.230 163 S CA -0.462 57.676 58.200 -0.102 0.000 1.053 163 S CB 0.480 63.596 63.200 -0.139 0.000 0.955 163 S HN 0.416 nan 8.310 nan 0.000 0.488 164 H N 2.611 121.652 119.070 -0.048 0.000 2.459 164 H HA 0.349 4.905 4.556 0.000 0.000 0.332 164 H C -1.088 174.192 175.328 -0.080 0.000 1.094 164 H CA -0.234 55.930 56.048 0.193 0.000 1.224 164 H CB 0.995 31.007 29.762 0.417 0.000 1.449 164 H HN 0.525 nan 8.280 nan 0.000 0.484 165 Y N 1.023 121.499 120.300 0.294 0.000 2.562 165 Y HA 0.103 4.653 4.550 0.000 0.000 0.343 165 Y C 0.445 176.482 175.900 0.229 0.000 1.025 165 Y CA -0.993 57.219 58.100 0.186 0.000 1.082 165 Y CB 1.210 39.809 38.460 0.232 0.000 1.264 165 Y HN 0.675 nan 8.280 nan 0.000 0.478 166 D N -0.147 120.426 120.400 0.288 0.000 2.529 166 D HA 0.423 5.063 4.640 0.000 0.000 0.273 166 D C 0.588 177.061 176.300 0.288 0.000 1.197 166 D CA -0.580 53.571 54.000 0.252 0.000 1.070 166 D CB 0.553 41.423 40.800 0.117 0.000 1.134 166 D HN 0.553 nan 8.370 nan 0.000 0.590 167 A N -0.830 122.101 122.820 0.186 0.000 2.248 167 A HA 0.019 4.339 4.320 0.000 0.000 0.210 167 A C 1.750 179.457 177.584 0.205 0.000 1.174 167 A CA 1.020 53.143 52.037 0.144 0.000 0.750 167 A CB -0.870 18.166 19.000 0.060 0.000 0.780 167 A HN 0.385 nan 8.150 nan 0.000 0.478 168 S N -1.877 113.950 115.700 0.212 0.000 2.512 168 S HA 0.380 4.850 4.470 0.000 0.000 0.216 168 S C 1.298 176.029 174.600 0.218 0.000 1.006 168 S CA 1.171 59.483 58.200 0.188 0.000 0.915 168 S CB -0.103 63.169 63.200 0.120 0.000 0.824 168 S HN 1.693 nan 8.310 nan 0.000 0.497 169 G N 1.670 110.643 108.800 0.288 0.000 2.141 169 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 169 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 169 G C -0.033 175.033 174.900 0.278 0.000 0.982 169 G CA -0.110 45.126 45.100 0.227 0.000 0.662 169 G HN 0.526 nan 8.290 nan 0.000 0.527 170 R N -0.380 120.272 120.500 0.253 0.000 2.390 170 R HA 0.523 4.864 4.340 0.000 0.000 0.291 170 R C 0.374 176.782 176.300 0.179 0.000 1.070 170 R CA -0.765 55.447 56.100 0.187 0.000 1.014 170 R CB 1.070 31.412 30.300 0.070 0.000 1.007 170 R HN 0.260 nan 8.270 nan 0.000 0.466 171 I N 2.822 123.435 120.570 0.071 0.000 2.471 171 I HA -0.001 4.169 4.170 0.000 0.000 0.286 171 I C 0.649 176.610 176.117 -0.261 0.000 1.079 171 I CA 0.452 61.591 61.300 -0.269 0.000 1.398 171 I CB 0.515 38.355 38.000 -0.267 0.000 1.403 171 I HN 0.567 nan 8.210 nan 0.000 0.530 172 R N 5.643 125.914 120.500 -0.380 0.000 2.369 172 R HA 0.309 4.649 4.340 0.000 0.000 0.210 172 R C 0.011 176.136 176.300 -0.292 0.000 0.881 172 R CA -0.034 55.790 56.100 -0.459 0.000 1.031 172 R CB 0.106 29.738 30.300 -1.113 0.000 1.184 172 R HN 0.591 nan 8.270 nan 0.000 0.581 173 K N -0.505 119.782 120.400 -0.187 0.000 2.578 173 K HA 0.428 4.748 4.320 0.000 0.000 0.269 173 K C -0.900 175.693 176.600 -0.011 0.000 0.941 173 K CA 0.177 56.430 56.287 -0.057 0.000 0.847 173 K CB 1.949 34.444 32.500 -0.007 0.000 1.397 173 K HN 0.162 nan 8.250 nan 0.000 0.422 174 G N 2.336 111.129 108.800 -0.011 0.000 2.466 174 G HA2 -0.105 3.855 3.960 0.000 0.000 0.316 174 G HA3 -0.105 3.855 3.960 0.000 0.000 0.316 174 G C -2.290 172.543 174.900 -0.111 0.000 1.270 174 G CA -0.290 44.797 45.100 -0.022 0.000 0.982 174 G HN 0.458 nan 8.290 nan 0.000 0.506 175 P HA 0.333 nan 4.420 nan 0.000 0.235 175 P C 1.058 178.233 177.300 -0.209 0.000 1.177 175 P CA 1.309 64.236 63.100 -0.289 0.000 0.785 175 P CB 0.027 31.372 31.700 -0.592 0.000 0.885 176 A N 2.910 125.629 122.820 -0.168 0.000 2.565 176 A HA 0.147 4.467 4.320 0.000 0.000 0.237 176 A C -0.933 176.648 177.584 -0.005 0.000 1.053 176 A CA -0.585 51.456 52.037 0.006 0.000 0.755 176 A CB -0.303 18.709 19.000 0.020 0.000 0.980 176 A HN 0.153 nan 8.150 nan 0.000 0.506 177 P HA 0.131 nan 4.420 nan 0.000 0.228 177 P C 0.035 177.356 177.300 0.035 0.000 1.166 177 P CA 0.678 63.797 63.100 0.031 0.000 0.812 177 P CB 0.253 31.979 31.700 0.043 0.000 0.857 178 L N -0.443 120.822 121.223 0.069 0.000 2.309 178 L HA 0.434 4.774 4.340 0.000 0.000 0.261 178 L C 0.314 177.273 176.870 0.149 0.000 1.021 178 L CA -1.296 53.594 54.840 0.082 0.000 0.823 178 L CB 1.168 43.269 42.059 0.070 0.000 1.366 178 L HN -0.258 nan 8.230 nan 0.000 0.423 179 N N 0.980 119.759 118.700 0.132 0.000 2.482 179 N HA 0.319 5.059 4.740 0.000 0.000 0.260 179 N C -0.469 175.128 175.510 0.145 0.000 1.236 179 N CA -0.337 52.824 53.050 0.184 0.000 0.938 179 N CB 0.725 39.286 38.487 0.123 0.000 1.128 179 N HN 0.382 nan 8.380 nan 0.000 0.448 180 L N 0.733 122.010 121.223 0.091 0.000 2.525 180 L HA -0.017 4.323 4.340 0.000 0.000 0.278 180 L C 1.358 178.217 176.870 -0.018 0.000 1.218 180 L CA 0.338 55.128 54.840 -0.084 0.000 0.878 180 L CB 0.126 42.006 42.059 -0.298 0.000 1.127 180 L HN 0.442 nan 8.230 nan 0.000 0.492 181 E N 2.063 122.246 120.200 -0.028 0.000 2.414 181 E HA 0.119 4.469 4.350 0.000 0.000 0.263 181 E C -1.128 175.497 176.600 0.042 0.000 1.000 181 E CA -0.451 55.958 56.400 0.014 0.000 0.914 181 E CB 1.013 30.718 29.700 0.008 0.000 0.948 181 E HN 0.289 nan 8.360 nan 0.000 0.444 182 V N 7.999 127.961 119.914 0.081 0.000 2.350 182 V HA 0.285 4.405 4.120 0.000 0.000 0.276 182 V C -1.670 174.513 176.094 0.150 0.000 1.028 182 V CA -1.305 61.076 62.300 0.135 0.000 0.860 182 V CB 0.968 32.881 31.823 0.149 0.000 0.990 182 V HN 0.726 nan 8.190 nan 0.000 0.453 183 P HA 0.340 nan 4.420 nan 0.000 0.278 183 P C -0.308 177.120 177.300 0.214 0.000 1.266 183 P CA -0.458 62.773 63.100 0.219 0.000 0.807 183 P CB 1.055 32.925 31.700 0.283 0.000 1.094 184 S N 0.277 116.062 115.700 0.142 0.000 2.565 184 S HA 0.474 4.944 4.470 0.000 0.000 0.276 184 S C -0.341 174.300 174.600 0.068 0.000 1.326 184 S CA 0.062 58.276 58.200 0.022 0.000 1.045 184 S CB -0.449 62.762 63.200 0.018 0.000 0.918 184 S HN 0.562 nan 8.310 nan 0.000 0.505 185 Y N -0.820 119.401 120.300 -0.132 0.000 2.641 185 Y HA 0.651 5.202 4.550 0.000 0.000 0.333 185 Y C -1.252 174.491 175.900 -0.262 0.000 1.174 185 Y CA -1.325 56.629 58.100 -0.244 0.000 1.057 185 Y CB 0.863 39.110 38.460 -0.355 0.000 1.322 185 Y HN 0.675 nan 8.280 nan 0.000 0.457 186 E N 1.741 121.874 120.200 -0.112 0.000 2.308 186 E HA 0.565 4.915 4.350 0.000 0.000 0.275 186 E C -2.076 174.408 176.600 -0.194 0.000 0.890 186 E CA -0.863 55.456 56.400 -0.135 0.000 0.754 186 E CB 2.287 31.947 29.700 -0.066 0.000 1.207 186 E HN 0.469 nan 8.360 nan 0.000 0.426 187 F N 1.494 121.455 119.950 0.018 0.000 2.375 187 F HA 0.367 4.894 4.527 0.000 0.000 0.333 187 F C 1.242 177.014 175.800 -0.047 0.000 1.104 187 F CA 0.032 58.008 58.000 -0.040 0.000 1.149 187 F CB 1.820 40.797 39.000 -0.038 0.000 1.190 187 F HN 0.626 nan 8.300 nan 0.000 0.533 188 T N -1.416 113.207 114.554 0.115 0.000 2.844 188 T HA 0.763 5.113 4.350 0.000 0.000 0.274 188 T C 0.527 175.255 174.700 0.047 0.000 0.991 188 T CA -0.274 61.855 62.100 0.049 0.000 0.983 188 T CB 0.770 69.636 68.868 -0.003 0.000 1.310 188 T HN 0.714 nan 8.240 nan 0.000 0.596 189 S N 0.547 116.259 115.700 0.020 0.000 2.278 189 S HA 0.246 4.716 4.470 0.000 0.000 0.218 189 S C 0.601 175.202 174.600 0.002 0.000 1.345 189 S CA 0.341 58.547 58.200 0.011 0.000 1.006 189 S CB -0.909 nan 63.200 nan 0.000 0.811 189 S HN 1.188 nan 8.310 nan 0.000 0.459 190 D N 0.538 120.936 120.400 -0.003 0.000 3.421 190 D HA -0.158 4.482 4.640 0.000 0.000 0.191 190 D C -0.736 175.555 176.300 -0.015 0.000 1.267 190 D CA 1.073 55.068 54.000 -0.007 0.000 0.702 190 D CB -1.979 38.814 40.800 -0.011 0.000 0.925 190 D HN 0.468 nan 8.370 nan 0.000 0.424 191 D N 0.358 120.751 120.400 -0.012 0.000 6.610 191 D HA -0.156 4.484 4.640 0.000 0.000 0.176 191 D C 0.154 176.415 176.300 -0.065 0.000 1.245 191 D CA 1.039 55.022 54.000 -0.028 0.000 0.811 191 D CB -0.086 40.705 40.800 -0.015 0.000 1.423 191 D HN 0.490 nan 8.370 nan 0.000 0.787 192 M N 0.320 119.885 119.600 -0.058 0.000 2.664 192 M HA 0.520 5.000 4.480 0.000 0.000 0.279 192 M C -1.031 175.200 176.300 -0.114 0.000 1.275 192 M CA -1.177 54.050 55.300 -0.121 0.000 0.829 192 M CB 2.575 35.106 32.600 -0.114 0.000 1.727 192 M HN -0.103 nan 8.290 nan 0.000 0.459 193 V N 2.240 122.001 119.914 -0.255 0.000 2.709 193 V HA 0.619 4.740 4.120 0.000 0.000 0.308 193 V C -1.572 174.306 176.094 -0.360 0.000 1.062 193 V CA -0.535 61.537 62.300 -0.380 0.000 0.901 193 V CB 2.269 33.697 31.823 -0.659 0.000 1.003 193 V HN 0.716 nan 8.190 nan 0.000 0.425 194 I N 6.852 127.240 120.570 -0.302 0.000 2.354 194 I HA 0.433 4.603 4.170 0.000 0.000 0.286 194 I C -0.483 175.474 176.117 -0.266 0.000 1.007 194 I CA -0.748 60.397 61.300 -0.258 0.000 1.167 194 I CB 1.762 39.667 38.000 -0.157 0.000 1.320 194 I HN 0.291 nan 8.210 nan 0.000 0.458 195 V N 5.730 125.407 119.914 -0.395 0.000 2.439 195 V HA 0.901 5.021 4.120 0.000 0.000 0.282 195 V C 0.631 176.521 176.094 -0.340 0.000 1.039 195 V CA -0.124 61.898 62.300 -0.463 0.000 0.913 195 V CB 0.847 32.137 31.823 -0.889 0.000 0.983 195 V HN 1.072 nan 8.190 nan 0.000 0.460 196 G N 0.000 108.774 108.800 -0.044 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.264 45.100 0.274 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925