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 1bsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKA 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 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 V N 2.978 122.910 119.914 0.029 0.000 2.599 2 V HA 0.160 4.280 4.120 -0.000 0.000 0.300 2 V C 0.361 176.459 176.094 0.006 0.000 1.034 2 V CA 0.209 62.524 62.300 0.024 0.000 1.115 2 V CB -0.129 31.710 31.823 0.027 0.000 0.934 2 V HN 0.732 nan 8.190 nan 0.000 0.485 3 L N 3.899 125.119 121.223 -0.005 0.000 2.358 3 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 3 L C 0.234 177.085 176.870 -0.031 0.000 1.032 3 L CA -0.563 54.264 54.840 -0.023 0.000 0.805 3 L CB 1.278 43.314 42.059 -0.037 0.000 1.253 3 L HN 0.613 nan 8.230 nan 0.000 0.452 4 Q N 1.110 120.882 119.800 -0.045 0.000 2.274 4 Q HA 0.332 4.672 4.340 -0.000 0.000 0.256 4 Q C -1.326 174.620 176.000 -0.089 0.000 0.927 4 Q CA -0.560 55.205 55.803 -0.063 0.000 0.939 4 Q CB 1.602 30.298 28.738 -0.069 0.000 1.201 4 Q HN 0.409 nan 8.270 nan 0.000 0.426 5 V N 6.051 125.906 119.914 -0.099 0.000 2.461 5 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 5 V C 0.397 176.356 176.094 -0.226 0.000 1.047 5 V CA -0.441 61.798 62.300 -0.101 0.000 0.955 5 V CB 0.892 32.711 31.823 -0.007 0.000 0.988 5 V HN 0.742 nan 8.190 nan 0.000 0.471 6 L N 5.318 126.452 121.223 -0.149 0.000 2.436 6 L HA 0.448 4.787 4.340 -0.000 0.000 0.265 6 L C -0.028 176.815 176.870 -0.045 0.000 1.168 6 L CA -0.310 54.435 54.840 -0.158 0.000 0.815 6 L CB 0.201 42.228 42.059 -0.054 0.000 1.109 6 L HN 0.609 nan 8.230 nan 0.000 0.462 7 H N 1.286 120.363 119.070 0.011 0.000 2.731 7 H HA 0.479 5.035 4.556 -0.000 0.000 0.368 7 H C -0.258 175.077 175.328 0.011 0.000 1.168 7 H CA -1.041 55.017 56.048 0.017 0.000 1.181 7 H CB 1.898 31.670 29.762 0.016 0.000 1.743 7 H HN 0.520 nan 8.280 nan 0.000 0.547 8 I N 0.694 121.349 120.570 0.141 0.000 2.720 8 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 8 I C -2.280 173.874 176.117 0.062 0.000 1.090 8 I CA -1.814 59.524 61.300 0.064 0.000 1.384 8 I CB 1.076 39.082 38.000 0.010 0.000 1.420 8 I HN 0.219 nan 8.210 nan 0.000 0.575 9 P HA 0.311 nan 4.420 nan 0.000 0.297 9 P C -1.522 175.793 177.300 0.025 0.000 1.319 9 P CA -0.002 63.109 63.100 0.020 0.000 0.810 9 P CB 1.444 33.148 31.700 0.006 0.000 0.947 10 D N 3.144 123.558 120.400 0.023 0.000 2.764 10 D HA -0.020 4.620 4.640 -0.000 0.000 0.227 10 D C 1.048 177.358 176.300 0.017 0.000 1.347 10 D CA -0.203 53.809 54.000 0.020 0.000 0.953 10 D CB 1.625 42.440 40.800 0.025 0.000 1.476 10 D HN 0.359 nan 8.370 nan 0.000 0.585 11 E N 4.213 124.417 120.200 0.007 0.000 2.267 11 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 11 E C 0.836 177.438 176.600 0.004 0.000 0.998 11 E CA 0.754 57.153 56.400 -0.001 0.000 0.830 11 E CB -0.062 29.630 29.700 -0.013 0.000 0.751 11 E HN 0.504 nan 8.360 nan 0.000 0.491 12 R N 0.121 120.634 120.500 0.022 0.000 2.193 12 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 12 R C 2.365 178.727 176.300 0.103 0.000 1.110 12 R CA 0.968 57.104 56.100 0.060 0.000 0.988 12 R CB -0.294 30.069 30.300 0.104 0.000 0.871 12 R HN 0.233 nan 8.270 nan 0.000 0.458 13 L N 0.363 121.629 121.223 0.072 0.000 2.610 13 L HA -0.015 4.325 4.340 -0.000 0.000 0.232 13 L C 1.579 178.495 176.870 0.077 0.000 1.149 13 L CA 0.650 55.542 54.840 0.086 0.000 0.872 13 L CB 0.061 42.167 42.059 0.078 0.000 0.992 13 L HN 0.088 nan 8.230 nan 0.000 0.447 14 R N -0.456 120.068 120.500 0.039 0.000 2.397 14 R HA 0.171 4.511 4.340 -0.000 0.000 0.241 14 R C 0.072 176.371 176.300 -0.002 0.000 0.914 14 R CA -0.148 55.960 56.100 0.013 0.000 1.071 14 R CB 0.268 30.561 30.300 -0.010 0.000 1.116 14 R HN 0.197 nan 8.270 nan 0.000 0.524 15 K N 1.861 122.255 120.400 -0.010 0.000 2.322 15 K HA 0.181 4.501 4.320 -0.000 0.000 0.283 15 K C -0.157 176.442 176.600 -0.000 0.000 1.042 15 K CA -0.186 56.057 56.287 -0.072 0.000 0.958 15 K CB 1.856 34.184 32.500 -0.288 0.000 0.984 15 K HN -0.201 nan 8.250 nan 0.000 0.473 16 V N 3.567 123.473 119.914 -0.014 0.000 2.479 16 V HA 0.043 4.163 4.120 -0.000 0.000 0.281 16 V C 0.514 176.631 176.094 0.038 0.000 1.031 16 V CA -0.310 62.000 62.300 0.017 0.000 1.038 16 V CB 0.646 32.469 31.823 0.000 0.000 0.981 16 V HN 0.863 nan 8.190 nan 0.000 0.478 17 A N 6.649 129.515 122.820 0.076 0.000 2.407 17 A HA 0.401 4.721 4.320 -0.000 0.000 0.248 17 A C 0.346 177.965 177.584 0.058 0.000 1.082 17 A CA -0.301 51.794 52.037 0.097 0.000 0.785 17 A CB 0.210 19.264 19.000 0.090 0.000 1.020 17 A HN 0.838 nan 8.150 nan 0.000 0.489 18 K N 2.543 122.978 120.400 0.059 0.000 2.098 18 K HA 0.404 4.724 4.320 -0.000 0.000 0.261 18 K C -2.562 174.055 176.600 0.029 0.000 0.987 18 K CA -1.749 54.560 56.287 0.036 0.000 0.916 18 K CB 0.794 33.315 32.500 0.035 0.000 1.039 18 K HN 0.518 nan 8.250 nan 0.000 0.455 19 P HA -0.006 nan 4.420 nan 0.000 0.271 19 P C -0.302 177.008 177.300 0.016 0.000 1.216 19 P CA -0.264 62.845 63.100 0.015 0.000 0.771 19 P CB 0.621 32.327 31.700 0.010 0.000 0.864 20 V N 4.872 124.795 119.914 0.015 0.000 2.450 20 V HA -0.043 4.077 4.120 -0.000 0.000 0.281 20 V C 1.886 177.989 176.094 0.015 0.000 1.019 20 V CA 0.570 62.880 62.300 0.016 0.000 1.062 20 V CB -0.094 31.739 31.823 0.018 0.000 0.979 20 V HN 0.556 nan 8.190 nan 0.000 0.477 21 E N 3.316 123.525 120.200 0.014 0.000 2.107 21 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 21 E C 0.836 177.445 176.600 0.014 0.000 0.982 21 E CA 0.780 57.187 56.400 0.013 0.000 0.809 21 E CB 0.401 30.108 29.700 0.012 0.000 0.756 21 E HN 0.841 nan 8.360 nan 0.000 0.459 22 E N 0.158 120.367 120.200 0.016 0.000 2.287 22 E HA 0.239 4.589 4.350 -0.000 0.000 0.274 22 E C -1.385 175.228 176.600 0.021 0.000 0.896 22 E CA -0.292 56.119 56.400 0.018 0.000 0.788 22 E CB 1.971 31.680 29.700 0.016 0.000 1.244 22 E HN -0.250 nan 8.360 nan 0.000 0.408 23 V N 5.414 125.344 119.914 0.026 0.000 2.427 23 V HA 0.203 4.323 4.120 -0.000 0.000 0.268 23 V C 0.224 176.335 176.094 0.028 0.000 1.046 23 V CA 0.019 62.337 62.300 0.031 0.000 0.970 23 V CB 0.192 32.039 31.823 0.040 0.000 1.001 23 V HN 0.729 nan 8.190 nan 0.000 0.476 24 N N 4.602 123.318 118.700 0.026 0.000 3.550 24 N HA 0.560 5.300 4.740 -0.000 0.000 0.345 24 N C 0.842 176.366 175.510 0.024 0.000 1.647 24 N CA -0.124 52.940 53.050 0.023 0.000 0.737 24 N CB 0.826 39.324 38.487 0.019 0.000 2.178 24 N HN 0.314 nan 8.380 nan 0.000 0.638 25 A N -0.495 122.337 122.820 0.020 0.000 1.902 25 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 25 A C 1.934 179.530 177.584 0.021 0.000 1.181 25 A CA 2.234 54.283 52.037 0.020 0.000 0.623 25 A CB -1.142 17.867 19.000 0.016 0.000 0.818 25 A HN 0.760 nan 8.150 nan 0.000 0.443 26 E N 0.341 120.551 120.200 0.018 0.000 2.031 26 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 26 E C 1.794 178.405 176.600 0.018 0.000 0.994 26 E CA 1.294 57.703 56.400 0.015 0.000 0.800 26 E CB -0.342 29.365 29.700 0.012 0.000 0.752 26 E HN 0.436 nan 8.360 nan 0.000 0.447 27 I N 0.901 121.483 120.570 0.019 0.000 2.194 27 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 27 I C 2.357 178.493 176.117 0.032 0.000 1.093 27 I CA 1.543 62.856 61.300 0.022 0.000 1.355 27 I CB -1.156 36.859 38.000 0.025 0.000 1.046 27 I HN 0.325 nan 8.210 nan 0.000 0.413 28 Q N -0.255 119.568 119.800 0.038 0.000 2.167 28 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 28 Q C 2.395 178.428 176.000 0.056 0.000 0.970 28 Q CA 1.126 56.960 55.803 0.052 0.000 0.855 28 Q CB -0.141 28.624 28.738 0.046 0.000 0.911 28 Q HN 0.390 nan 8.270 nan 0.000 0.438 29 R N 0.688 121.212 120.500 0.040 0.000 2.092 29 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 29 R C 1.983 178.306 176.300 0.039 0.000 1.119 29 R CA 1.048 57.171 56.100 0.038 0.000 0.970 29 R CB -0.143 30.172 30.300 0.025 0.000 0.864 29 R HN 0.258 nan 8.270 nan 0.000 0.440 30 I N 0.428 121.014 120.570 0.026 0.000 2.179 30 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 30 I C 2.350 178.478 176.117 0.017 0.000 1.088 30 I CA 0.999 62.304 61.300 0.009 0.000 1.357 30 I CB -0.235 37.760 38.000 -0.009 0.000 1.051 30 I HN -0.012 nan 8.210 nan 0.000 0.409 31 V N 0.960 120.899 119.914 0.040 0.000 2.282 31 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 31 V C 2.083 178.289 176.094 0.188 0.000 1.057 31 V CA 2.174 64.517 62.300 0.072 0.000 1.032 31 V CB -0.697 31.205 31.823 0.133 0.000 0.645 31 V HN 0.436 nan 8.190 nan 0.000 0.447 32 D N -0.385 120.127 120.400 0.188 0.000 2.144 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 32 D C 1.923 178.328 176.300 0.175 0.000 0.978 32 D CA 1.246 55.378 54.000 0.220 0.000 0.833 32 D CB -0.346 40.530 40.800 0.126 0.000 0.961 32 D HN 0.415 nan 8.370 nan 0.000 0.470 33 D N 0.142 120.599 120.400 0.095 0.000 2.144 33 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 33 D C 2.207 178.532 176.300 0.043 0.000 0.984 33 D CA 0.621 54.657 54.000 0.060 0.000 0.834 33 D CB -0.146 40.668 40.800 0.024 0.000 0.955 33 D HN 0.247 nan 8.370 nan 0.000 0.465 34 M N -0.735 118.866 119.600 0.002 0.000 2.132 34 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 34 M C 1.979 178.217 176.300 -0.103 0.000 1.065 34 M CA 1.028 56.273 55.300 -0.092 0.000 1.122 34 M CB -0.287 32.200 32.600 -0.189 0.000 1.365 34 M HN -0.056 nan 8.290 nan 0.000 0.411 35 F N 0.790 120.707 119.950 -0.055 0.000 2.134 35 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 35 F C 2.528 178.326 175.800 -0.002 0.000 1.097 35 F CA 1.702 59.637 58.000 -0.108 0.000 1.264 35 F CB -0.559 38.458 39.000 0.028 0.000 1.001 35 F HN 0.226 nan 8.300 nan 0.000 0.479 36 E N -0.468 119.900 120.200 0.280 0.000 2.118 36 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 36 E C 2.005 178.693 176.600 0.147 0.000 0.992 36 E CA 1.787 58.324 56.400 0.228 0.000 0.804 36 E CB -0.039 29.750 29.700 0.149 0.000 0.741 36 E HN 0.326 nan 8.360 nan 0.000 0.458 37 T N 1.003 115.600 114.554 0.071 0.000 2.812 37 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 37 T C 1.790 176.497 174.700 0.011 0.000 1.042 37 T CA 1.233 63.351 62.100 0.029 0.000 1.140 37 T CB -0.160 68.701 68.868 -0.011 0.000 0.870 37 T HN 0.236 nan 8.240 nan 0.000 0.445 38 M N 0.052 119.620 119.600 -0.054 0.000 2.067 38 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 38 M C 1.931 178.205 176.300 -0.044 0.000 1.069 38 M CA 1.833 57.061 55.300 -0.120 0.000 1.117 38 M CB -0.292 32.135 32.600 -0.288 0.000 1.334 38 M HN 0.208 nan 8.290 nan 0.000 0.407 39 Y N 0.447 120.794 120.300 0.078 0.000 2.181 39 Y HA -0.121 4.428 4.550 -0.000 0.000 0.288 39 Y C 2.724 178.650 175.900 0.043 0.000 1.146 39 Y CA 1.440 59.580 58.100 0.067 0.000 1.164 39 Y CB -1.366 37.141 38.460 0.078 0.000 0.982 39 Y HN 0.402 nan 8.280 nan 0.000 0.515 40 A N 0.078 123.015 122.820 0.195 0.000 1.940 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 40 A C 1.905 179.540 177.584 0.085 0.000 1.176 40 A CA 1.789 53.896 52.037 0.116 0.000 0.631 40 A CB -0.364 18.689 19.000 0.088 0.000 0.814 40 A HN 0.402 nan 8.150 nan 0.000 0.446 41 E N -0.495 119.749 120.200 0.072 0.000 2.479 41 E HA 0.055 4.404 4.350 -0.000 0.000 0.193 41 E C -0.441 176.191 176.600 0.054 0.000 1.049 41 E CA 0.371 56.804 56.400 0.055 0.000 0.870 41 E CB -0.100 29.626 29.700 0.044 0.000 0.944 41 E HN 0.718 nan 8.360 nan 0.000 0.492 42 E N -0.230 120.015 120.200 0.075 0.000 2.694 42 E HA -0.146 4.204 4.350 -0.000 0.000 0.272 42 E C 0.371 176.997 176.600 0.043 0.000 1.040 42 E CA 0.459 56.903 56.400 0.074 0.000 0.809 42 E CB -1.663 28.071 29.700 0.056 0.000 1.389 42 E HN 0.293 nan 8.360 nan 0.000 0.413 43 G N 0.695 109.506 108.800 0.018 0.000 2.477 43 G HA2 0.532 4.492 3.960 -0.000 0.000 0.304 43 G HA3 0.532 4.492 3.960 -0.000 0.000 0.304 43 G C 0.883 175.759 174.900 -0.039 0.000 1.175 43 G CA -0.253 44.835 45.100 -0.020 0.000 0.907 43 G HN 0.278 nan 8.290 nan 0.000 0.509 44 I N -1.625 118.910 120.570 -0.057 0.000 3.956 44 I HA 0.521 4.691 4.170 -0.000 0.000 0.333 44 I C 0.567 176.636 176.117 -0.080 0.000 1.302 44 I CA -0.106 61.163 61.300 -0.051 0.000 1.122 44 I CB 0.238 38.214 38.000 -0.039 0.000 1.013 44 I HN 0.521 nan 8.210 nan 0.000 0.405 45 G N 1.454 110.189 108.800 -0.108 0.000 2.601 45 G HA2 0.603 4.562 3.960 -0.000 0.000 0.291 45 G HA3 0.603 4.562 3.960 -0.000 0.000 0.291 45 G C -2.244 172.587 174.900 -0.115 0.000 1.456 45 G CA -0.596 44.437 45.100 -0.112 0.000 0.804 45 G HN 0.095 nan 8.290 nan 0.000 0.499 46 L N 0.307 121.453 121.223 -0.128 0.000 2.676 46 L HA 0.767 5.107 4.340 -0.000 0.000 0.262 46 L C -0.215 176.580 176.870 -0.125 0.000 0.932 46 L CA -0.224 54.536 54.840 -0.132 0.000 0.932 46 L CB 1.587 43.535 42.059 -0.185 0.000 1.355 46 L HN 1.327 nan 8.230 nan 0.000 0.421 47 A N 3.297 126.053 122.820 -0.106 0.000 2.303 47 A HA 0.761 5.081 4.320 -0.000 0.000 0.317 47 A C 1.125 178.636 177.584 -0.122 0.000 1.149 47 A CA 0.065 52.058 52.037 -0.074 0.000 0.822 47 A CB 1.323 20.334 19.000 0.018 0.000 1.131 47 A HN 1.307 nan 8.150 nan 0.000 0.493 48 A N 1.504 124.268 122.820 -0.094 0.000 2.024 48 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 48 A C 1.961 179.458 177.584 -0.145 0.000 1.164 48 A CA 2.475 54.443 52.037 -0.115 0.000 0.643 48 A CB -0.999 17.945 19.000 -0.093 0.000 0.806 48 A HN 0.807 nan 8.150 nan 0.000 0.451 49 T N 0.150 114.643 114.554 -0.102 0.000 2.881 49 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 49 T C 1.892 176.530 174.700 -0.104 0.000 1.068 49 T CA 1.695 63.751 62.100 -0.074 0.000 1.131 49 T CB -0.235 68.667 68.868 0.057 0.000 0.871 49 T HN 0.684 nan 8.240 nan 0.000 0.479 50 Q N 0.627 120.328 119.800 -0.166 0.000 2.224 50 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 50 Q C 2.038 177.964 176.000 -0.123 0.000 0.970 50 Q CA 0.960 56.662 55.803 -0.168 0.000 0.865 50 Q CB -0.088 28.499 28.738 -0.252 0.000 0.922 50 Q HN 0.568 nan 8.270 nan 0.000 0.445 51 V N -2.631 117.202 119.914 -0.136 0.000 3.177 51 V HA 0.195 4.315 4.120 -0.000 0.000 0.342 51 V C -0.296 175.712 176.094 -0.144 0.000 1.379 51 V CA 0.062 62.289 62.300 -0.121 0.000 1.191 51 V CB -0.179 31.579 31.823 -0.108 0.000 1.167 51 V HN 0.198 nan 8.190 nan 0.000 0.471 52 D N 0.573 120.863 120.400 -0.184 0.000 2.699 52 D HA -0.213 4.427 4.640 -0.000 0.000 0.239 52 D C -0.427 175.606 176.300 -0.445 0.000 1.136 52 D CA 0.957 54.794 54.000 -0.273 0.000 0.668 52 D CB -1.339 39.401 40.800 -0.100 0.000 1.060 52 D HN 0.715 nan 8.370 nan 0.000 0.429 53 I N 1.236 121.484 120.570 -0.537 0.000 2.468 53 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 53 I C -0.187 175.652 176.117 -0.464 0.000 1.038 53 I CA -0.837 60.221 61.300 -0.403 0.000 1.083 53 I CB 1.410 39.295 38.000 -0.192 0.000 1.223 53 I HN 0.050 nan 8.210 nan 0.000 0.443 54 H N 5.401 124.464 119.070 -0.011 0.000 2.680 54 H HA 0.380 4.936 4.556 -0.000 0.000 0.224 54 H C -0.660 174.666 175.328 -0.004 0.000 1.866 54 H CA -0.108 55.936 56.048 -0.007 0.000 1.302 54 H CB 0.023 29.782 29.762 -0.005 0.000 1.709 54 H HN 0.458 nan 8.280 nan 0.000 0.537 55 Q N 0.842 120.661 119.800 0.031 0.000 2.379 55 Q HA 0.354 4.694 4.340 -0.000 0.000 0.278 55 Q C -0.319 175.690 176.000 0.015 0.000 1.068 55 Q CA -1.100 54.718 55.803 0.025 0.000 0.816 55 Q CB 2.521 31.264 28.738 0.008 0.000 1.387 55 Q HN 0.523 nan 8.270 nan 0.000 0.413 56 R N 1.849 122.361 120.500 0.020 0.000 2.853 56 R HA 0.251 4.590 4.340 -0.000 0.000 0.238 56 R C -0.476 175.830 176.300 0.009 0.000 1.538 56 R CA 0.491 56.602 56.100 0.017 0.000 1.166 56 R CB -0.692 29.619 30.300 0.018 0.000 1.201 56 R HN 0.361 nan 8.270 nan 0.000 0.606 57 I N 3.188 123.756 120.570 -0.004 0.000 2.619 57 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 57 I C -0.289 175.805 176.117 -0.038 0.000 1.100 57 I CA -0.799 60.490 61.300 -0.017 0.000 1.043 57 I CB 2.122 40.102 38.000 -0.032 0.000 1.239 57 I HN 0.276 nan 8.210 nan 0.000 0.420 58 I N 5.863 126.406 120.570 -0.044 0.000 2.686 58 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 58 I C -0.862 175.168 176.117 -0.146 0.000 1.114 58 I CA -1.064 60.194 61.300 -0.071 0.000 1.038 58 I CB 2.584 40.579 38.000 -0.009 0.000 1.238 58 I HN 0.290 nan 8.210 nan 0.000 0.420 59 V N 3.862 123.612 119.914 -0.274 0.000 2.735 59 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 59 V C -0.735 175.169 176.094 -0.317 0.000 1.061 59 V CA -0.490 61.498 62.300 -0.520 0.000 0.913 59 V CB 2.194 33.286 31.823 -1.219 0.000 1.005 59 V HN 0.623 nan 8.190 nan 0.000 0.428 60 I N 2.224 122.700 120.570 -0.158 0.000 2.827 60 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 60 I C -1.789 174.380 176.117 0.087 0.000 1.235 60 I CA -0.238 61.039 61.300 -0.039 0.000 1.021 60 I CB 2.647 40.654 38.000 0.011 0.000 1.259 60 I HN 0.783 nan 8.210 nan 0.000 0.427 61 D N 3.581 124.016 120.400 0.059 0.000 2.351 61 D HA 0.195 4.835 4.640 -0.000 0.000 0.235 61 D C -0.042 176.309 176.300 0.085 0.000 1.331 61 D CA -0.229 53.847 54.000 0.126 0.000 0.959 61 D CB 1.672 42.617 40.800 0.241 0.000 1.432 61 D HN 0.303 nan 8.370 nan 0.000 0.544 62 V N 1.303 121.254 119.914 0.063 0.000 3.633 62 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 62 V C 0.909 177.029 176.094 0.043 0.000 1.305 62 V CA 0.239 62.562 62.300 0.039 0.000 1.153 62 V CB -0.769 31.067 31.823 0.022 0.000 0.950 62 V HN 0.431 nan 8.190 nan 0.000 0.432 63 S N -0.081 115.655 115.700 0.060 0.000 2.603 63 S HA 0.313 4.783 4.470 -0.000 0.000 0.268 63 S C 0.853 175.478 174.600 0.042 0.000 1.317 63 S CA -0.272 57.956 58.200 0.046 0.000 1.012 63 S CB 1.393 64.621 63.200 0.047 0.000 0.926 63 S HN 0.385 nan 8.310 nan 0.000 0.539 64 E N 1.348 121.563 120.200 0.025 0.000 2.112 64 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 64 E C 1.239 177.849 176.600 0.017 0.000 0.979 64 E CA 0.781 57.193 56.400 0.019 0.000 0.814 64 E CB -0.428 29.278 29.700 0.010 0.000 0.762 64 E HN 0.666 nan 8.360 nan 0.000 0.460 65 N N 1.031 119.737 118.700 0.011 0.000 2.512 65 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 65 N C -0.186 175.318 175.510 -0.009 0.000 1.073 65 N CA 0.190 53.237 53.050 -0.004 0.000 0.911 65 N CB 0.046 38.525 38.487 -0.013 0.000 0.964 65 N HN 0.117 nan 8.380 nan 0.000 0.447 66 R N 0.967 121.483 120.500 0.028 0.000 3.333 66 R HA -0.144 4.195 4.340 -0.000 0.000 0.256 66 R C -1.011 175.269 176.300 -0.033 0.000 1.010 66 R CA 1.023 57.160 56.100 0.062 0.000 0.680 66 R CB -2.321 28.006 30.300 0.044 0.000 1.102 66 R HN 0.425 nan 8.270 nan 0.000 0.440 67 D N -1.217 119.181 120.400 -0.004 0.000 2.740 67 D HA 0.090 4.730 4.640 -0.000 0.000 0.305 67 D C -0.374 175.921 176.300 -0.008 0.000 1.583 67 D CA -0.373 53.594 54.000 -0.053 0.000 0.790 67 D CB 0.245 40.995 40.800 -0.083 0.000 1.187 67 D HN 0.375 nan 8.370 nan 0.000 0.447 68 E N 1.106 121.340 120.200 0.056 0.000 2.593 68 E HA 0.301 4.651 4.350 -0.000 0.000 0.232 68 E C -0.516 176.141 176.600 0.095 0.000 1.026 68 E CA -0.577 55.850 56.400 0.045 0.000 0.772 68 E CB 1.463 31.185 29.700 0.037 0.000 1.310 68 E HN 0.031 nan 8.360 nan 0.000 0.413 69 R N 1.872 122.402 120.500 0.050 0.000 2.370 69 R HA 0.269 4.608 4.340 -0.000 0.000 0.309 69 R C -0.465 175.937 176.300 0.171 0.000 1.059 69 R CA -0.347 55.812 56.100 0.098 0.000 0.981 69 R CB 0.476 30.594 30.300 -0.303 0.000 0.972 69 R HN 0.214 nan 8.270 nan 0.000 0.437 70 L N 3.940 125.338 121.223 0.293 0.000 2.356 70 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 70 L C -1.123 175.885 176.870 0.230 0.000 0.996 70 L CA -0.656 54.292 54.840 0.179 0.000 0.822 70 L CB 2.145 44.277 42.059 0.122 0.000 1.256 70 L HN 0.297 nan 8.230 nan 0.000 0.413 71 V N 6.340 126.370 119.914 0.193 0.000 2.495 71 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 71 V C -0.404 175.824 176.094 0.224 0.000 1.031 71 V CA -0.513 61.892 62.300 0.175 0.000 0.871 71 V CB 1.830 33.774 31.823 0.202 0.000 0.988 71 V HN 0.567 nan 8.190 nan 0.000 0.432 72 L N 6.424 127.737 121.223 0.150 0.000 2.401 72 L HA 0.577 4.917 4.340 -0.000 0.000 0.263 72 L C -0.703 176.214 176.870 0.079 0.000 1.004 72 L CA -0.160 54.773 54.840 0.155 0.000 0.881 72 L CB 1.426 43.549 42.059 0.106 0.000 1.219 72 L HN 0.474 nan 8.230 nan 0.000 0.441 73 I N 3.563 124.186 120.570 0.088 0.000 2.353 73 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 73 I C 0.123 176.251 176.117 0.018 0.000 0.992 73 I CA -0.493 60.836 61.300 0.048 0.000 1.268 73 I CB 1.186 39.223 38.000 0.061 0.000 1.387 73 I HN 0.606 nan 8.210 nan 0.000 0.478 74 N N 3.782 122.487 118.700 0.008 0.000 2.725 74 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 74 N C -2.334 173.158 175.510 -0.030 0.000 1.031 74 N CA 0.252 53.298 53.050 -0.007 0.000 0.720 74 N CB -1.373 37.109 38.487 -0.008 0.000 0.930 74 N HN 0.413 nan 8.380 nan 0.000 0.543 75 P HA 0.095 nan 4.420 nan 0.000 0.269 75 P C -0.170 177.104 177.300 -0.043 0.000 1.217 75 P CA 0.559 63.629 63.100 -0.049 0.000 0.783 75 P CB 0.945 32.634 31.700 -0.017 0.000 0.898 76 E N 1.068 121.232 120.200 -0.060 0.000 2.291 76 E HA 0.359 4.709 4.350 -0.000 0.000 0.276 76 E C -1.643 174.932 176.600 -0.041 0.000 0.896 76 E CA -0.875 55.498 56.400 -0.044 0.000 0.774 76 E CB 1.396 31.064 29.700 -0.054 0.000 1.227 76 E HN 0.226 nan 8.360 nan 0.000 0.413 77 L N 5.680 126.890 121.223 -0.022 0.000 2.290 77 L HA 0.311 4.651 4.340 -0.000 0.000 0.284 77 L C -0.094 176.767 176.870 -0.016 0.000 1.078 77 L CA 0.249 55.080 54.840 -0.015 0.000 0.815 77 L CB 0.770 42.828 42.059 -0.002 0.000 1.162 77 L HN 0.816 nan 8.230 nan 0.000 0.435 78 L N 2.784 123.996 121.223 -0.017 0.000 2.467 78 L HA 0.387 4.727 4.340 -0.000 0.000 0.213 78 L C 0.189 177.055 176.870 -0.007 0.000 1.053 78 L CA 0.118 54.949 54.840 -0.015 0.000 0.847 78 L CB 0.115 42.162 42.059 -0.020 0.000 1.075 78 L HN 0.598 nan 8.230 nan 0.000 0.479 79 E N 0.127 120.325 120.200 -0.004 0.000 2.413 79 E HA 0.504 4.853 4.350 -0.000 0.000 0.277 79 E C -1.317 175.284 176.600 0.002 0.000 0.958 79 E CA -0.835 55.565 56.400 0.000 0.000 0.779 79 E CB 2.648 32.349 29.700 0.001 0.000 1.278 79 E HN -0.007 nan 8.360 nan 0.000 0.456 80 K N -0.478 119.924 120.400 0.004 0.000 2.572 80 K HA 0.685 5.005 4.320 -0.000 0.000 0.263 80 K C -1.441 175.161 176.600 0.004 0.000 0.932 80 K CA -0.774 55.516 56.287 0.005 0.000 0.838 80 K CB 1.907 34.410 32.500 0.006 0.000 1.366 80 K HN 0.604 nan 8.250 nan 0.000 0.425 81 S N 0.430 116.132 115.700 0.003 0.000 2.615 81 S HA 0.860 5.330 4.470 -0.000 0.000 0.269 81 S C 0.109 174.709 174.600 -0.000 0.000 1.161 81 S CA -0.272 57.929 58.200 0.002 0.000 0.817 81 S CB 1.009 64.210 63.200 0.003 0.000 1.131 81 S HN 1.898 nan 8.310 nan 0.000 0.467 82 G N 0.251 109.051 108.800 -0.001 0.000 2.828 82 G HA2 0.249 4.208 3.960 -0.000 0.000 0.463 82 G HA3 0.249 4.208 3.960 -0.000 0.000 0.463 82 G C -0.944 173.952 174.900 -0.006 0.000 1.394 82 G CA 0.197 45.295 45.100 -0.003 0.000 0.862 82 G HN 1.175 nan 8.290 nan 0.000 0.540 83 E N -1.211 118.984 120.200 -0.009 0.000 2.314 83 E HA 0.822 5.172 4.350 -0.000 0.000 0.272 83 E C -0.001 176.589 176.600 -0.018 0.000 0.884 83 E CA 0.325 56.717 56.400 -0.014 0.000 0.753 83 E CB 2.279 31.973 29.700 -0.010 0.000 1.213 83 E HN 1.073 nan 8.360 nan 0.000 0.432 84 T N 0.933 115.471 114.554 -0.027 0.000 2.653 84 T HA 0.857 5.207 4.350 -0.000 0.000 0.306 84 T C -1.391 173.283 174.700 -0.044 0.000 1.426 84 T CA -0.051 62.031 62.100 -0.030 0.000 1.008 84 T CB 0.974 69.826 68.868 -0.027 0.000 1.692 84 T HN 0.796 nan 8.240 nan 0.000 0.483 85 G N 0.341 109.113 108.800 -0.047 0.000 2.377 85 G HA2 0.568 4.528 3.960 -0.000 0.000 0.297 85 G HA3 0.568 4.528 3.960 -0.000 0.000 0.297 85 G C -1.757 173.107 174.900 -0.061 0.000 1.547 85 G CA -0.072 44.991 45.100 -0.063 0.000 0.833 85 G HN 1.344 nan 8.290 nan 0.000 0.583 86 I N -3.173 117.350 120.570 -0.079 0.000 3.181 86 I HA 0.650 4.820 4.170 -0.000 0.000 0.311 86 I C -0.793 175.259 176.117 -0.108 0.000 1.287 86 I CA -1.288 59.964 61.300 -0.080 0.000 0.958 86 I CB 2.342 40.295 38.000 -0.078 0.000 1.294 86 I HN 0.353 nan 8.210 nan 0.000 0.467 87 E N 2.798 122.937 120.200 -0.102 0.000 1.791 87 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 87 E C -0.766 175.720 176.600 -0.189 0.000 1.213 87 E CA 0.037 56.362 56.400 -0.125 0.000 0.991 87 E CB 0.152 29.803 29.700 -0.081 0.000 1.068 87 E HN 0.513 nan 8.360 nan 0.000 0.417 88 E N 0.902 120.918 120.200 -0.307 0.000 2.373 88 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 88 E C 0.380 176.659 176.600 -0.535 0.000 1.073 88 E CA -0.258 55.895 56.400 -0.411 0.000 0.894 88 E CB 1.072 30.490 29.700 -0.471 0.000 1.008 88 E HN 0.448 nan 8.360 nan 0.000 0.420 89 G N -0.131 108.478 108.800 -0.318 0.000 2.798 89 G HA2 0.555 4.515 3.960 -0.000 0.000 0.286 89 G HA3 0.555 4.515 3.960 -0.000 0.000 0.286 89 G C -1.631 173.350 174.900 0.136 0.000 1.389 89 G CA -0.391 44.657 45.100 -0.087 0.000 0.894 89 G HN 0.622 nan 8.290 nan 0.000 0.488 90 C N 0.176 119.665 119.300 0.315 0.000 3.090 90 C HA 0.452 4.912 4.460 -0.000 0.000 0.347 90 C C 1.352 176.485 174.990 0.239 0.000 1.147 90 C CA -0.609 58.643 59.018 0.390 0.000 1.305 90 C CB 0.386 28.540 27.740 0.690 0.000 1.692 90 C HN 0.750 nan 8.230 nan 0.000 0.506 91 L N 2.810 124.144 121.223 0.184 0.000 2.275 91 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 91 L C 2.205 179.181 176.870 0.177 0.000 1.119 91 L CA 1.381 56.303 54.840 0.136 0.000 0.790 91 L CB -0.156 41.966 42.059 0.104 0.000 0.919 91 L HN 0.793 nan 8.230 nan 0.000 0.443 92 S N -0.483 115.345 115.700 0.212 0.000 2.562 92 S HA 0.227 4.697 4.470 -0.000 0.000 0.221 92 S C 0.923 175.605 174.600 0.136 0.000 0.975 92 S CA 0.378 58.724 58.200 0.243 0.000 0.918 92 S CB 0.123 63.443 63.200 0.200 0.000 0.772 92 S HN 0.257 nan 8.310 nan 0.000 0.531 93 I N 2.706 123.333 120.570 0.096 0.000 2.925 93 I HA 0.224 4.393 4.170 -0.000 0.000 0.296 93 I C -2.718 173.411 176.117 0.020 0.000 1.413 93 I CA -2.170 59.147 61.300 0.029 0.000 0.932 93 I CB 1.292 39.299 38.000 0.011 0.000 1.873 93 I HN -0.143 nan 8.210 nan 0.000 0.619 94 P HA -0.048 nan 4.420 nan 0.000 0.260 94 P C 0.179 177.464 177.300 -0.026 0.000 1.172 94 P CA 0.893 63.932 63.100 -0.102 0.000 0.760 94 P CB 0.590 32.138 31.700 -0.254 0.000 0.773 95 E N -1.206 119.000 120.200 0.010 0.000 3.673 95 E HA -0.207 4.143 4.350 -0.000 0.000 0.309 95 E C -0.090 176.543 176.600 0.055 0.000 0.819 95 E CA 0.961 57.376 56.400 0.025 0.000 1.111 95 E CB -0.845 28.860 29.700 0.007 0.000 1.561 95 E HN 0.577 nan 8.360 nan 0.000 0.450 96 Q N 0.383 120.245 119.800 0.104 0.000 2.274 96 Q HA 0.540 4.880 4.340 -0.000 0.000 0.260 96 Q C -0.043 176.086 176.000 0.215 0.000 0.974 96 Q CA -0.282 55.614 55.803 0.156 0.000 0.876 96 Q CB 1.707 30.551 28.738 0.176 0.000 1.297 96 Q HN 0.083 nan 8.270 nan 0.000 0.446 97 R N 0.382 120.969 120.500 0.146 0.000 2.621 97 R HA 0.880 5.220 4.340 -0.000 0.000 0.284 97 R C -1.253 175.067 176.300 0.035 0.000 0.998 97 R CA -0.768 55.348 56.100 0.027 0.000 0.895 97 R CB 2.345 32.632 30.300 -0.022 0.000 1.195 97 R HN 0.714 nan 8.270 nan 0.000 0.450 98 A N 2.168 124.938 122.820 -0.082 0.000 2.574 98 A HA 0.421 4.740 4.320 -0.000 0.000 0.297 98 A C -1.460 176.075 177.584 -0.081 0.000 1.062 98 A CA -0.747 51.295 52.037 0.009 0.000 0.686 98 A CB 1.610 20.738 19.000 0.213 0.000 1.285 98 A HN 0.573 nan 8.150 nan 0.000 0.403 99 L N 2.358 123.562 121.223 -0.033 0.000 2.500 99 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 99 L C -0.726 176.120 176.870 -0.040 0.000 1.149 99 L CA 0.552 55.361 54.840 -0.051 0.000 0.897 99 L CB 0.420 42.463 42.059 -0.027 0.000 1.178 99 L HN 0.424 nan 8.230 nan 0.000 0.473 100 V N 7.540 127.398 119.914 -0.093 0.000 2.495 100 V HA 0.491 4.610 4.120 -0.000 0.000 0.298 100 V C -2.129 173.867 176.094 -0.163 0.000 1.031 100 V CA -1.582 60.641 62.300 -0.128 0.000 0.871 100 V CB 1.832 33.539 31.823 -0.194 0.000 0.988 100 V HN 0.738 nan 8.190 nan 0.000 0.432 101 P HA 0.424 nan 4.420 nan 0.000 0.276 101 P C -0.717 176.474 177.300 -0.181 0.000 1.235 101 P CA -0.278 62.748 63.100 -0.123 0.000 0.772 101 P CB 0.557 32.219 31.700 -0.062 0.000 0.871 102 R N 1.521 121.951 120.500 -0.116 0.000 2.799 102 R HA 0.721 5.061 4.340 -0.000 0.000 0.270 102 R C -0.832 175.437 176.300 -0.053 0.000 1.010 102 R CA -1.161 54.878 56.100 -0.101 0.000 0.916 102 R CB 1.749 31.991 30.300 -0.096 0.000 1.228 102 R HN 0.441 nan 8.270 nan 0.000 0.469 103 A N 0.657 123.456 122.820 -0.035 0.000 2.388 103 A HA 0.150 4.470 4.320 -0.000 0.000 0.257 103 A C 1.144 178.719 177.584 -0.016 0.000 1.095 103 A CA -0.073 51.954 52.037 -0.018 0.000 0.791 103 A CB 0.421 19.417 19.000 -0.007 0.000 1.029 103 A HN 0.881 nan 8.150 nan 0.000 0.489 104 E N 1.802 121.994 120.200 -0.012 0.000 2.072 104 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 104 E C 0.285 176.883 176.600 -0.004 0.000 0.982 104 E CA 0.946 57.340 56.400 -0.010 0.000 0.803 104 E CB 0.037 29.732 29.700 -0.009 0.000 0.755 104 E HN 0.647 nan 8.360 nan 0.000 0.453 105 K N 0.094 120.493 120.400 -0.001 0.000 2.208 105 K HA 0.545 4.865 4.320 -0.000 0.000 0.247 105 K C -1.535 175.069 176.600 0.006 0.000 0.953 105 K CA -0.790 55.499 56.287 0.004 0.000 0.837 105 K CB 2.717 35.220 32.500 0.005 0.000 1.131 105 K HN -0.116 nan 8.250 nan 0.000 0.431 106 V N 2.332 122.252 119.914 0.010 0.000 2.775 106 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 106 V C -1.500 174.601 176.094 0.013 0.000 1.226 106 V CA -0.824 61.482 62.300 0.010 0.000 0.934 106 V CB 2.094 33.924 31.823 0.012 0.000 1.056 106 V HN 0.711 nan 8.190 nan 0.000 0.436 107 K N 6.493 126.898 120.400 0.007 0.000 2.274 107 K HA 0.841 5.161 4.320 -0.000 0.000 0.262 107 K C -0.811 175.783 176.600 -0.010 0.000 0.961 107 K CA -0.507 55.783 56.287 0.005 0.000 0.833 107 K CB 1.473 33.975 32.500 0.004 0.000 1.102 107 K HN 0.714 nan 8.250 nan 0.000 0.436 108 I N -0.506 120.051 120.570 -0.021 0.000 3.239 108 I HA 0.651 4.821 4.170 -0.000 0.000 0.314 108 I C -1.150 174.890 176.117 -0.128 0.000 1.126 108 I CA -1.338 59.927 61.300 -0.059 0.000 0.973 108 I CB 2.152 40.121 38.000 -0.052 0.000 1.252 108 I HN 0.588 nan 8.210 nan 0.000 0.463 109 R N 2.018 122.410 120.500 -0.179 0.000 2.621 109 R HA 0.912 5.252 4.340 -0.000 0.000 0.284 109 R C -1.585 174.504 176.300 -0.351 0.000 0.998 109 R CA -0.345 55.589 56.100 -0.277 0.000 0.895 109 R CB 2.173 32.377 30.300 -0.161 0.000 1.195 109 R HN 1.124 nan 8.270 nan 0.000 0.450 110 A N 3.672 126.133 122.820 -0.599 0.000 2.536 110 A HA 0.523 4.843 4.320 -0.000 0.000 0.293 110 A C -1.904 175.471 177.584 -0.347 0.000 1.119 110 A CA -0.814 50.957 52.037 -0.443 0.000 0.654 110 A CB 1.158 19.927 19.000 -0.384 0.000 1.291 110 A HN 0.535 nan 8.150 nan 0.000 0.439 111 L N 1.425 122.626 121.223 -0.037 0.000 2.325 111 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 111 L C -0.207 176.866 176.870 0.338 0.000 1.023 111 L CA -0.932 53.993 54.840 0.140 0.000 0.811 111 L CB 1.652 43.761 42.059 0.082 0.000 1.249 111 L HN 1.006 nan 8.230 nan 0.000 0.431 112 D N 1.073 121.698 120.400 0.375 0.000 2.469 112 D HA 0.088 4.728 4.640 -0.000 0.000 0.278 112 D C 1.005 177.394 176.300 0.148 0.000 1.231 112 D CA -0.515 53.639 54.000 0.257 0.000 1.075 112 D CB 0.517 41.357 40.800 0.067 0.000 1.121 112 D HN 0.352 nan 8.370 nan 0.000 0.571 113 R N -0.882 119.680 120.500 0.103 0.000 2.152 113 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 113 R C 0.353 176.694 176.300 0.069 0.000 1.117 113 R CA 1.384 57.538 56.100 0.091 0.000 0.981 113 R CB -0.095 30.255 30.300 0.083 0.000 0.870 113 R HN 0.425 nan 8.270 nan 0.000 0.451 114 D N -1.268 119.169 120.400 0.060 0.000 2.328 114 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 114 D C 0.760 177.094 176.300 0.056 0.000 1.072 114 D CA 0.863 54.893 54.000 0.049 0.000 0.850 114 D CB 0.817 41.639 40.800 0.036 0.000 0.922 114 D HN 0.466 nan 8.370 nan 0.000 0.516 115 G N 1.947 110.790 108.800 0.073 0.000 2.143 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 115 G C 0.306 175.252 174.900 0.076 0.000 0.991 115 G CA 0.158 45.300 45.100 0.069 0.000 0.689 115 G HN 0.376 nan 8.290 nan 0.000 0.522 116 K N 1.201 121.661 120.400 0.100 0.000 2.185 116 K HA 0.536 4.856 4.320 -0.000 0.000 0.269 116 K C -2.257 174.448 176.600 0.174 0.000 0.987 116 K CA -2.204 54.147 56.287 0.107 0.000 0.865 116 K CB 2.068 34.621 32.500 0.090 0.000 1.090 116 K HN 0.070 nan 8.250 nan 0.000 0.450 117 P HA 0.166 nan 4.420 nan 0.000 0.275 117 P C -1.116 176.307 177.300 0.204 0.000 1.228 117 P CA -0.178 62.986 63.100 0.106 0.000 0.786 117 P CB 0.315 32.030 31.700 0.025 0.000 0.927 118 F N -1.739 118.222 119.950 0.017 0.000 2.668 118 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 118 F C -1.224 174.586 175.800 0.016 0.000 1.117 118 F CA -1.226 56.784 58.000 0.017 0.000 0.951 118 F CB 1.448 40.459 39.000 0.019 0.000 1.323 118 F HN 0.173 nan 8.300 nan 0.000 0.451 119 E N 1.750 121.995 120.200 0.076 0.000 2.238 119 E HA 0.665 5.014 4.350 -0.000 0.000 0.267 119 E C -1.952 174.728 176.600 0.134 0.000 0.887 119 E CA -1.107 55.279 56.400 -0.024 0.000 0.769 119 E CB 3.124 32.818 29.700 -0.010 0.000 1.187 119 E HN 0.671 nan 8.360 nan 0.000 0.416 120 L N 1.725 123.001 121.223 0.089 0.000 2.408 120 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 120 L C -1.124 175.791 176.870 0.075 0.000 0.986 120 L CA -0.362 54.566 54.840 0.147 0.000 0.820 120 L CB 1.867 44.076 42.059 0.250 0.000 1.303 120 L HN 0.402 nan 8.230 nan 0.000 0.411 121 E N 3.687 123.927 120.200 0.067 0.000 2.113 121 E HA 0.678 5.028 4.350 -0.000 0.000 0.273 121 E C -1.166 175.461 176.600 0.045 0.000 0.924 121 E CA -0.411 56.015 56.400 0.043 0.000 0.764 121 E CB 1.847 31.568 29.700 0.035 0.000 1.104 121 E HN 0.704 nan 8.360 nan 0.000 0.406 122 A N 3.662 126.505 122.820 0.038 0.000 2.413 122 A HA 0.703 5.023 4.320 -0.000 0.000 0.307 122 A C -0.861 176.737 177.584 0.022 0.000 1.087 122 A CA -0.718 51.340 52.037 0.035 0.000 0.750 122 A CB 1.410 20.436 19.000 0.043 0.000 1.296 122 A HN 0.646 nan 8.150 nan 0.000 0.423 123 D N -0.745 119.665 120.400 0.018 0.000 2.664 123 D HA 0.664 5.304 4.640 -0.000 0.000 0.292 123 D C 0.535 176.838 176.300 0.006 0.000 1.214 123 D CA 0.337 54.343 54.000 0.010 0.000 0.932 123 D CB 0.463 41.268 40.800 0.008 0.000 1.420 123 D HN 1.900 nan 8.370 nan 0.000 0.471 124 G N -0.369 108.431 108.800 -0.000 0.000 2.547 124 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.271 124 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.271 124 G C 0.708 175.603 174.900 -0.008 0.000 1.209 124 G CA 0.564 45.661 45.100 -0.005 0.000 0.959 124 G HN 0.934 nan 8.290 nan 0.000 0.563 125 L N -0.195 121.023 121.223 -0.010 0.000 2.056 125 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 125 L C 2.748 179.613 176.870 -0.009 0.000 1.078 125 L CA 2.855 57.685 54.840 -0.016 0.000 0.749 125 L CB -0.622 41.427 42.059 -0.017 0.000 0.901 125 L HN 0.760 nan 8.230 nan 0.000 0.433 126 L N -0.302 120.923 121.223 0.004 0.000 2.079 126 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 126 L C 2.463 179.344 176.870 0.018 0.000 1.081 126 L CA 2.061 56.910 54.840 0.015 0.000 0.752 126 L CB -0.950 41.125 42.059 0.027 0.000 0.896 126 L HN 0.280 nan 8.230 nan 0.000 0.433 127 A N -0.226 122.602 122.820 0.013 0.000 1.877 127 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 127 A C 2.255 179.844 177.584 0.008 0.000 1.186 127 A CA 2.030 54.075 52.037 0.013 0.000 0.620 127 A CB -0.838 18.166 19.000 0.007 0.000 0.822 127 A HN 0.504 nan 8.150 nan 0.000 0.443 128 I N -0.851 119.716 120.570 -0.004 0.000 2.163 128 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 128 I C 2.730 178.854 176.117 0.012 0.000 1.085 128 I CA 1.369 62.663 61.300 -0.010 0.000 1.347 128 I CB -0.647 37.333 38.000 -0.032 0.000 1.044 128 I HN 0.552 nan 8.210 nan 0.000 0.408 129 C N 1.524 120.823 119.300 -0.002 0.000 2.398 129 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 129 C C 2.795 177.818 174.990 0.055 0.000 1.222 129 C CA 1.012 60.028 59.018 -0.003 0.000 1.746 129 C CB -0.930 26.796 27.740 -0.024 0.000 2.039 129 C HN 0.390 nan 8.230 nan 0.000 0.470 130 I N 0.272 120.871 120.570 0.048 0.000 2.151 130 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 130 I C 2.740 178.900 176.117 0.072 0.000 1.080 130 I CA 2.079 63.414 61.300 0.059 0.000 1.339 130 I CB -0.766 37.262 38.000 0.047 0.000 1.039 130 I HN 0.509 nan 8.210 nan 0.000 0.409 131 Q N -0.525 119.311 119.800 0.059 0.000 2.096 131 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 131 Q C 2.116 178.166 176.000 0.082 0.000 0.982 131 Q CA 2.060 57.894 55.803 0.052 0.000 0.850 131 Q CB -0.356 28.391 28.738 0.016 0.000 0.901 131 Q HN 0.605 nan 8.270 nan 0.000 0.422 132 H N 0.406 119.471 119.070 -0.007 0.000 2.293 132 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 132 H C 1.853 177.194 175.328 0.021 0.000 1.082 132 H CA 1.503 57.546 56.048 -0.007 0.000 1.308 132 H CB 0.371 30.134 29.762 0.001 0.000 1.375 132 H HN 0.105 nan 8.280 nan 0.000 0.495 133 E N 0.353 120.751 120.200 0.330 0.000 2.110 133 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 133 E C 2.351 179.066 176.600 0.191 0.000 0.988 133 E CA 1.114 57.697 56.400 0.304 0.000 0.804 133 E CB -0.241 29.566 29.700 0.179 0.000 0.745 133 E HN 0.643 nan 8.360 nan 0.000 0.458 134 M N 0.585 120.254 119.600 0.115 0.000 2.175 134 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 134 M C 1.604 177.942 176.300 0.064 0.000 1.063 134 M CA 1.118 56.465 55.300 0.078 0.000 1.119 134 M CB -0.159 32.472 32.600 0.053 0.000 1.377 134 M HN -0.091 nan 8.290 nan 0.000 0.415 135 D N -0.393 120.026 120.400 0.031 0.000 2.123 135 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 135 D C 1.902 178.192 176.300 -0.016 0.000 0.992 135 D CA 1.243 55.236 54.000 -0.012 0.000 0.833 135 D CB -0.471 40.291 40.800 -0.063 0.000 0.954 135 D HN 0.349 nan 8.370 nan 0.000 0.455 136 H N 0.143 119.224 119.070 0.018 0.000 2.422 136 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 136 H C 2.238 177.584 175.328 0.030 0.000 1.098 136 H CA 0.657 56.719 56.048 0.024 0.000 1.315 136 H CB -0.240 29.555 29.762 0.055 0.000 1.382 136 H HN 0.222 nan 8.280 nan 0.000 0.523 137 L N 0.652 121.968 121.223 0.155 0.000 2.291 137 L HA -0.065 4.274 4.340 -0.000 0.000 0.214 137 L C 1.788 178.702 176.870 0.073 0.000 1.120 137 L CA 0.692 55.592 54.840 0.100 0.000 0.799 137 L CB 0.006 42.108 42.059 0.072 0.000 0.925 137 L HN 0.122 nan 8.230 nan 0.000 0.446 138 V N -3.681 116.267 119.914 0.056 0.000 3.177 138 V HA 0.510 4.630 4.120 -0.000 0.000 0.342 138 V C 1.153 177.259 176.094 0.020 0.000 1.379 138 V CA 0.179 62.497 62.300 0.030 0.000 1.191 138 V CB -0.364 31.468 31.823 0.015 0.000 1.167 138 V HN 0.423 nan 8.190 nan 0.000 0.471 139 G N 0.715 109.542 108.800 0.044 0.000 2.166 139 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 139 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 139 G C 0.197 175.095 174.900 -0.003 0.000 0.986 139 G CA 0.822 45.943 45.100 0.034 0.000 0.683 139 G HN 0.807 nan 8.290 nan 0.000 0.527 140 K N -0.061 120.322 120.400 -0.028 0.000 2.183 140 K HA 0.730 5.050 4.320 -0.000 0.000 0.274 140 K C 0.342 176.853 176.600 -0.149 0.000 1.009 140 K CA -0.784 55.452 56.287 -0.085 0.000 0.888 140 K CB 0.535 32.987 32.500 -0.081 0.000 1.078 140 K HN 0.183 nan 8.250 nan 0.000 0.459 141 L N 4.452 125.580 121.223 -0.159 0.000 2.334 141 L HA 0.366 4.705 4.340 -0.000 0.000 0.270 141 L C 1.060 177.846 176.870 -0.140 0.000 1.018 141 L CA -0.874 53.828 54.840 -0.231 0.000 0.811 141 L CB 0.936 42.876 42.059 -0.198 0.000 1.271 141 L HN 0.764 nan 8.230 nan 0.000 0.443 142 F N 0.537 120.403 119.950 -0.140 0.000 2.333 142 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 142 F C 2.015 177.910 175.800 0.158 0.000 1.083 142 F CA 0.999 59.024 58.000 0.042 0.000 1.395 142 F CB -0.612 38.364 39.000 -0.040 0.000 1.056 142 F HN 0.500 nan 8.300 nan 0.000 0.529 143 M N -0.276 119.049 119.600 -0.458 0.000 2.476 143 M HA -0.030 4.449 4.480 -0.000 0.000 0.262 143 M C 0.633 176.890 176.300 -0.072 0.000 1.079 143 M CA 1.617 56.759 55.300 -0.264 0.000 1.104 143 M CB -0.820 31.539 32.600 -0.403 0.000 1.409 143 M HN -0.044 nan 8.290 nan 0.000 0.467 144 D N 0.631 120.967 120.400 -0.107 0.000 2.310 144 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 144 D C 1.272 177.443 176.300 -0.215 0.000 0.965 144 D CA 1.259 55.146 54.000 -0.189 0.000 0.879 144 D CB -0.479 40.141 40.800 -0.300 0.000 0.921 144 D HN 0.581 nan 8.370 nan 0.000 0.510 145 Y N 0.065 120.364 120.300 -0.002 0.000 2.544 145 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 145 Y C 0.863 176.779 175.900 0.026 0.000 1.141 145 Y CA -0.140 57.971 58.100 0.019 0.000 1.299 145 Y CB 0.199 38.686 38.460 0.044 0.000 1.030 145 Y HN -0.126 nan 8.280 nan 0.000 0.543 146 L N -0.559 120.750 121.223 0.143 0.000 2.454 146 L HA 0.252 4.592 4.340 -0.000 0.000 0.256 146 L C 0.806 177.702 176.870 0.043 0.000 1.136 146 L CA -1.119 53.780 54.840 0.098 0.000 0.804 146 L CB 0.415 42.531 42.059 0.095 0.000 1.181 146 L HN -0.012 nan 8.230 nan 0.000 0.469 147 S N 0.000 115.722 115.700 0.037 0.000 2.572 147 S HA 0.199 4.668 4.470 -0.000 0.000 0.279 147 S C -1.892 172.711 174.600 0.006 0.000 1.341 147 S CA -0.832 57.378 58.200 0.017 0.000 1.043 147 S CB 0.404 63.615 63.200 0.019 0.000 0.887 147 S HN 0.467 nan 8.310 nan 0.000 0.516 148 P HA -0.152 nan 4.420 nan 0.000 0.217 148 P C 1.603 178.898 177.300 -0.008 0.000 1.151 148 P CA 0.543 63.636 63.100 -0.012 0.000 0.849 148 P CB -0.028 31.663 31.700 -0.015 0.000 0.787 149 L N 0.275 121.497 121.223 -0.001 0.000 1.989 149 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 149 L C 1.958 178.831 176.870 0.004 0.000 1.071 149 L CA 2.062 56.903 54.840 0.001 0.000 0.749 149 L CB -1.193 40.869 42.059 0.005 0.000 0.890 149 L HN -0.151 nan 8.230 nan 0.000 0.431 150 K N -0.850 119.556 120.400 0.011 0.000 2.097 150 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 150 K C 2.061 178.666 176.600 0.008 0.000 1.049 150 K CA 1.838 58.136 56.287 0.019 0.000 0.933 150 K CB -0.309 32.212 32.500 0.035 0.000 0.717 150 K HN 0.553 nan 8.250 nan 0.000 0.442 151 Q N 0.765 120.563 119.800 -0.004 0.000 2.050 151 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 151 Q C 2.314 178.299 176.000 -0.026 0.000 0.980 151 Q CA 1.573 57.360 55.803 -0.027 0.000 0.840 151 Q CB -0.139 28.576 28.738 -0.039 0.000 0.898 151 Q HN 0.234 nan 8.270 nan 0.000 0.424 152 Q N 0.839 120.628 119.800 -0.017 0.000 2.096 152 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 152 Q C 1.972 177.966 176.000 -0.010 0.000 0.982 152 Q CA 1.499 57.294 55.803 -0.015 0.000 0.850 152 Q CB 0.048 28.780 28.738 -0.011 0.000 0.901 152 Q HN 0.180 nan 8.270 nan 0.000 0.422 153 R N 0.029 120.527 120.500 -0.004 0.000 2.094 153 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 153 R C 2.405 178.705 176.300 0.000 0.000 1.137 153 R CA 1.775 57.876 56.100 0.002 0.000 0.943 153 R CB -0.989 29.317 30.300 0.010 0.000 0.850 153 R HN 0.418 nan 8.270 nan 0.000 0.433 154 I N 0.549 121.118 120.570 -0.003 0.000 2.163 154 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 154 I C 2.812 178.918 176.117 -0.019 0.000 1.085 154 I CA 1.432 62.727 61.300 -0.009 0.000 1.347 154 I CB -0.334 37.648 38.000 -0.029 0.000 1.044 154 I HN 0.183 nan 8.210 nan 0.000 0.408 155 R N 0.364 120.848 120.500 -0.025 0.000 2.091 155 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 155 R C 2.429 178.722 176.300 -0.011 0.000 1.136 155 R CA 1.412 57.499 56.100 -0.022 0.000 0.959 155 R CB -0.235 30.052 30.300 -0.023 0.000 0.856 155 R HN 0.486 nan 8.270 nan 0.000 0.437 156 Q N 0.642 120.438 119.800 -0.007 0.000 2.084 156 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 156 Q C 1.899 177.898 176.000 -0.001 0.000 0.978 156 Q CA 1.396 57.197 55.803 -0.003 0.000 0.844 156 Q CB -0.233 28.505 28.738 -0.001 0.000 0.898 156 Q HN 0.359 nan 8.270 nan 0.000 0.426 157 K N 0.336 120.736 120.400 -0.001 0.000 2.026 157 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 157 K C 2.285 178.883 176.600 -0.004 0.000 1.048 157 K CA 1.382 57.670 56.287 0.001 0.000 0.929 157 K CB -0.070 32.433 32.500 0.005 0.000 0.713 157 K HN -0.004 nan 8.250 nan 0.000 0.439 158 V N 1.276 121.184 119.914 -0.009 0.000 2.358 158 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 158 V C 2.094 178.185 176.094 -0.004 0.000 1.047 158 V CA 1.703 63.992 62.300 -0.018 0.000 1.035 158 V CB -0.440 31.366 31.823 -0.027 0.000 0.658 158 V HN 0.330 nan 8.190 nan 0.000 0.452 159 E N 0.243 120.445 120.200 0.003 0.000 2.049 159 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 159 E C 2.317 178.924 176.600 0.012 0.000 1.007 159 E CA 1.991 58.398 56.400 0.011 0.000 0.809 159 E CB -0.156 29.547 29.700 0.006 0.000 0.749 159 E HN 0.545 nan 8.360 nan 0.000 0.450 160 K N 0.422 120.826 120.400 0.007 0.000 2.001 160 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 160 K C 2.299 178.904 176.600 0.008 0.000 1.048 160 K CA 1.129 57.420 56.287 0.007 0.000 0.932 160 K CB -0.285 32.218 32.500 0.005 0.000 0.715 160 K HN 0.150 nan 8.250 nan 0.000 0.437 161 L N 1.254 122.479 121.223 0.004 0.000 2.021 161 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 161 L C 1.826 178.702 176.870 0.010 0.000 1.074 161 L CA 1.959 56.800 54.840 0.001 0.000 0.760 161 L CB -0.374 41.676 42.059 -0.013 0.000 0.889 161 L HN 0.333 nan 8.230 nan 0.000 0.433 162 D N -0.821 119.590 120.400 0.018 0.000 2.084 162 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 162 D C 2.219 178.542 176.300 0.039 0.000 0.990 162 D CA 1.167 55.194 54.000 0.045 0.000 0.826 162 D CB -0.177 40.667 40.800 0.074 0.000 0.971 162 D HN 0.245 nan 8.370 nan 0.000 0.453 163 R N 0.303 120.820 120.500 0.028 0.000 2.091 163 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 163 R C 2.434 178.745 176.300 0.019 0.000 1.136 163 R CA 0.889 57.003 56.100 0.023 0.000 0.959 163 R CB -0.286 30.024 30.300 0.017 0.000 0.856 163 R HN 0.197 nan 8.270 nan 0.000 0.437 164 L N 0.433 121.666 121.223 0.017 0.000 2.093 164 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 164 L C 1.484 178.364 176.870 0.017 0.000 1.085 164 L CA 1.237 56.086 54.840 0.015 0.000 0.755 164 L CB -0.231 41.835 42.059 0.012 0.000 0.904 164 L HN 0.043 nan 8.230 nan 0.000 0.435 165 K N 0.737 121.150 120.400 0.022 0.000 3.165 165 K HA 0.338 4.658 4.320 -0.000 0.000 0.270 165 K C -0.194 176.424 176.600 0.030 0.000 1.111 165 K CA -0.186 56.116 56.287 0.026 0.000 1.216 165 K CB 0.027 32.546 32.500 0.031 0.000 1.229 165 K HN 0.241 nan 8.250 nan 0.000 0.435 166 A N 0.000 122.834 122.820 0.024 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 52.050 52.037 0.022 0.000 0.836 166 A CB 0.000 19.015 19.000 0.025 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486