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 3g6e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 Q N 0.872 120.633 119.800 -0.066 0.000 2.342 2 Q HA 0.843 5.183 4.340 -0.000 0.000 0.267 2 Q C -1.134 174.809 176.000 -0.095 0.000 1.038 2 Q CA -0.713 55.044 55.803 -0.077 0.000 0.832 2 Q CB 1.949 30.652 28.738 -0.059 0.000 1.323 2 Q HN 0.622 nan 8.270 nan 0.000 0.448 3 A N 1.579 124.328 122.820 -0.117 0.000 2.319 3 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 3 A C -0.603 176.920 177.584 -0.102 0.000 1.152 3 A CA -0.815 51.148 52.037 -0.123 0.000 0.783 3 A CB 0.794 19.674 19.000 -0.199 0.000 1.184 3 A HN 0.667 nan 8.150 nan 0.000 0.474 4 T N 3.722 118.227 114.554 -0.081 0.000 2.752 4 T HA 0.341 4.691 4.350 -0.000 0.000 0.295 4 T C 0.370 174.947 174.700 -0.204 0.000 0.923 4 T CA 0.463 62.462 62.100 -0.169 0.000 1.112 4 T CB -0.334 68.404 68.868 -0.216 0.000 0.884 4 T HN 0.429 nan 8.240 nan 0.000 0.525 5 I N 3.435 123.866 120.570 -0.231 0.000 2.474 5 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 5 I C -0.439 175.504 176.117 -0.291 0.000 1.048 5 I CA -0.601 60.614 61.300 -0.142 0.000 1.383 5 I CB 0.487 38.439 38.000 -0.081 0.000 1.412 5 I HN 0.559 nan 8.210 nan 0.000 0.531 6 Y N 3.062 123.353 120.300 -0.015 0.000 2.393 6 Y HA 0.279 4.829 4.550 -0.000 0.000 0.341 6 Y C 0.040 175.947 175.900 0.011 0.000 0.988 6 Y CA -1.085 57.013 58.100 -0.004 0.000 1.078 6 Y CB 1.338 39.792 38.460 -0.009 0.000 1.203 6 Y HN 0.628 nan 8.280 nan 0.000 0.453 7 D N 0.463 120.959 120.400 0.161 0.000 2.423 7 D HA 0.177 4.817 4.640 -0.000 0.000 0.255 7 D C 0.593 176.975 176.300 0.137 0.000 1.174 7 D CA -0.572 53.499 54.000 0.119 0.000 1.008 7 D CB 0.850 41.695 40.800 0.075 0.000 1.101 7 D HN 0.520 nan 8.370 nan 0.000 0.516 8 L N -0.414 120.881 121.223 0.120 0.000 2.642 8 L HA -0.066 4.274 4.340 -0.000 0.000 0.236 8 L C 0.640 177.567 176.870 0.096 0.000 1.169 8 L CA 0.878 55.791 54.840 0.122 0.000 0.851 8 L CB -0.501 41.624 42.059 0.110 0.000 0.968 8 L HN 0.442 nan 8.230 nan 0.000 0.453 9 D N -0.472 119.981 120.400 0.089 0.000 2.417 9 D HA 0.112 4.752 4.640 -0.000 0.000 0.207 9 D C 1.483 177.832 176.300 0.082 0.000 1.075 9 D CA 0.939 54.982 54.000 0.072 0.000 0.851 9 D CB 1.059 41.894 40.800 0.059 0.000 0.976 9 D HN 0.295 nan 8.370 nan 0.000 0.505 10 G N 1.697 110.569 108.800 0.120 0.000 2.130 10 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 10 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 10 G C -0.024 175.033 174.900 0.262 0.000 0.999 10 G CA -0.436 44.750 45.100 0.144 0.000 0.686 10 G HN 0.143 nan 8.290 nan 0.000 0.515 11 N N 0.793 119.632 118.700 0.231 0.000 2.417 11 N HA 0.544 5.284 4.740 -0.000 0.000 0.300 11 N C 0.503 176.063 175.510 0.083 0.000 1.102 11 N CA 0.289 53.440 53.050 0.168 0.000 0.886 11 N CB 1.297 39.831 38.487 0.079 0.000 1.203 11 N HN 0.438 nan 8.380 nan 0.000 0.496 12 T N -1.819 112.694 114.554 -0.068 0.000 2.829 12 T HA 0.039 4.389 4.350 -0.000 0.000 0.293 12 T C 0.059 174.652 174.700 -0.180 0.000 0.970 12 T CA -0.173 61.740 62.100 -0.311 0.000 1.168 12 T CB 0.450 69.160 68.868 -0.264 0.000 0.911 12 T HN 0.317 nan 8.240 nan 0.000 0.535 13 D N 2.729 123.009 120.400 -0.200 0.000 2.943 13 D HA 0.404 5.044 4.640 -0.000 0.000 0.347 13 D C 0.926 177.161 176.300 -0.109 0.000 1.305 13 D CA 0.458 54.395 54.000 -0.105 0.000 0.870 13 D CB -0.088 40.682 40.800 -0.050 0.000 1.081 13 D HN 1.140 nan 8.370 nan 0.000 0.492 14 G N 1.709 110.434 108.800 -0.124 0.000 2.587 14 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.212 14 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.212 14 G C -0.808 174.014 174.900 -0.130 0.000 1.327 14 G CA -0.206 44.832 45.100 -0.103 0.000 0.898 14 G HN 0.426 nan 8.290 nan 0.000 0.551 15 E N -2.410 117.731 120.200 -0.098 0.000 2.378 15 E HA 0.607 4.957 4.350 -0.000 0.000 0.283 15 E C -1.366 175.188 176.600 -0.078 0.000 0.979 15 E CA -1.135 55.205 56.400 -0.100 0.000 0.795 15 E CB 1.918 31.557 29.700 -0.100 0.000 1.221 15 E HN 0.901 nan 8.360 nan 0.000 0.428 16 V N 1.397 121.261 119.914 -0.083 0.000 2.960 16 V HA 0.264 4.384 4.120 -0.000 0.000 0.315 16 V C -0.802 175.238 176.094 -0.090 0.000 1.087 16 V CA -0.872 61.383 62.300 -0.075 0.000 0.982 16 V CB 2.052 33.834 31.823 -0.068 0.000 1.039 16 V HN 0.742 nan 8.190 nan 0.000 0.437 17 D N 2.391 122.745 120.400 -0.077 0.000 2.434 17 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 17 D C -0.193 176.038 176.300 -0.115 0.000 1.185 17 D CA 0.042 53.994 54.000 -0.079 0.000 0.886 17 D CB 0.620 41.389 40.800 -0.053 0.000 1.148 17 D HN 0.316 nan 8.370 nan 0.000 0.483 18 L N 6.011 127.145 121.223 -0.149 0.000 2.433 18 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 18 L C -2.041 174.750 176.870 -0.132 0.000 1.128 18 L CA -1.308 53.384 54.840 -0.247 0.000 0.875 18 L CB 0.023 41.909 42.059 -0.289 0.000 1.171 18 L HN 0.287 nan 8.230 nan 0.000 0.463 19 P HA -0.009 nan 4.420 nan 0.000 0.269 19 P C -0.125 177.264 177.300 0.149 0.000 1.211 19 P CA -0.100 63.037 63.100 0.062 0.000 0.781 19 P CB 0.657 32.419 31.700 0.105 0.000 0.877 20 D N 0.568 121.020 120.400 0.087 0.000 2.190 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 20 D C 1.698 178.038 176.300 0.066 0.000 0.992 20 D CA 1.445 55.484 54.000 0.066 0.000 0.854 20 D CB -0.637 40.182 40.800 0.031 0.000 0.936 20 D HN 0.274 nan 8.370 nan 0.000 0.462 21 V N -1.844 118.103 119.914 0.054 0.000 2.867 21 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 21 V C 1.732 177.730 176.094 -0.160 0.000 1.099 21 V CA 1.152 63.408 62.300 -0.074 0.000 1.122 21 V CB -1.145 30.577 31.823 -0.168 0.000 0.708 21 V HN -0.015 nan 8.190 nan 0.000 0.490 22 F N 0.849 120.766 119.950 -0.056 0.000 2.811 22 F HA 0.269 4.796 4.527 -0.000 0.000 0.301 22 F C 2.004 177.783 175.800 -0.035 0.000 1.151 22 F CA 0.667 58.634 58.000 -0.056 0.000 1.412 22 F CB -0.205 38.741 39.000 -0.090 0.000 1.113 22 F HN 0.246 nan 8.300 nan 0.000 0.579 23 E N -0.943 119.314 120.200 0.095 0.000 2.603 23 E HA 0.101 4.451 4.350 -0.000 0.000 0.211 23 E C 0.039 176.649 176.600 0.016 0.000 0.995 23 E CA -0.055 56.377 56.400 0.054 0.000 0.990 23 E CB 0.443 30.171 29.700 0.048 0.000 1.036 23 E HN 0.021 nan 8.360 nan 0.000 0.475 24 T N 4.062 118.609 114.554 -0.011 0.000 2.814 24 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 24 T C -2.246 172.444 174.700 -0.018 0.000 0.956 24 T CA -1.266 60.818 62.100 -0.027 0.000 1.123 24 T CB 0.711 69.543 68.868 -0.060 0.000 0.902 24 T HN 0.032 nan 8.240 nan 0.000 0.528 25 P HA 0.064 nan 4.420 nan 0.000 0.263 25 P C -0.226 177.070 177.300 -0.008 0.000 1.195 25 P CA -0.269 62.829 63.100 -0.004 0.000 0.762 25 P CB 0.300 31.999 31.700 -0.002 0.000 0.799 26 V N 5.214 125.127 119.914 -0.001 0.000 2.509 26 V HA -0.032 4.088 4.120 -0.000 0.000 0.297 26 V C 1.270 177.363 176.094 -0.001 0.000 1.014 26 V CA 0.719 63.018 62.300 -0.001 0.000 1.127 26 V CB -0.779 31.049 31.823 0.009 0.000 0.925 26 V HN 0.538 nan 8.190 nan 0.000 0.480 27 R N 3.410 123.906 120.500 -0.005 0.000 2.547 27 R HA 0.262 4.602 4.340 -0.000 0.000 0.280 27 R C 1.313 177.611 176.300 -0.003 0.000 1.630 27 R CA 0.427 56.525 56.100 -0.004 0.000 1.470 27 R CB 0.755 31.051 30.300 -0.008 0.000 1.178 27 R HN 0.847 nan 8.270 nan 0.000 0.591 28 S N 1.006 116.707 115.700 0.001 0.000 2.419 28 S HA -0.219 4.251 4.470 -0.000 0.000 0.235 28 S C 1.412 176.013 174.600 0.002 0.000 1.019 28 S CA 1.454 59.656 58.200 0.003 0.000 0.982 28 S CB -0.171 63.033 63.200 0.007 0.000 0.789 28 S HN 0.726 nan 8.310 nan 0.000 0.490 29 D N 1.754 122.155 120.400 0.001 0.000 2.149 29 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 29 D C 2.021 178.321 176.300 -0.001 0.000 0.972 29 D CA 0.695 54.695 54.000 0.001 0.000 0.835 29 D CB -0.472 40.328 40.800 0.001 0.000 0.966 29 D HN 0.472 nan 8.370 nan 0.000 0.476 30 L N 0.064 121.285 121.223 -0.003 0.000 2.179 30 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 30 L C 2.717 179.584 176.870 -0.005 0.000 1.096 30 L CA 0.351 55.189 54.840 -0.004 0.000 0.779 30 L CB -0.121 41.934 42.059 -0.007 0.000 0.922 30 L HN -0.044 nan 8.230 nan 0.000 0.443 31 I N -0.291 120.276 120.570 -0.005 0.000 2.233 31 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 31 I C 2.584 178.701 176.117 -0.001 0.000 1.093 31 I CA 1.367 62.664 61.300 -0.005 0.000 1.380 31 I CB -0.693 37.305 38.000 -0.004 0.000 1.067 31 I HN 0.221 nan 8.210 nan 0.000 0.413 32 G N 0.576 109.376 108.800 0.001 0.000 2.432 32 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 32 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 32 G C 1.713 176.614 174.900 0.002 0.000 1.135 32 G CA 0.679 45.781 45.100 0.002 0.000 0.767 32 G HN 0.299 nan 8.290 nan 0.000 0.550 33 K N 0.365 120.765 120.400 0.001 0.000 2.062 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 33 K C 2.755 179.356 176.600 0.001 0.000 1.051 33 K CA 0.991 57.278 56.287 0.001 0.000 0.941 33 K CB -0.216 32.284 32.500 -0.000 0.000 0.719 33 K HN 0.191 nan 8.250 nan 0.000 0.440 34 A N 0.424 123.244 122.820 -0.000 0.000 2.015 34 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 34 A C 2.074 179.659 177.584 0.002 0.000 1.163 34 A CA 1.145 53.182 52.037 -0.000 0.000 0.646 34 A CB -0.235 18.763 19.000 -0.003 0.000 0.806 34 A HN 0.165 nan 8.150 nan 0.000 0.448 35 V N -0.587 119.328 119.914 0.002 0.000 2.535 35 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 35 V C 2.513 178.610 176.094 0.005 0.000 1.045 35 V CA 1.711 64.013 62.300 0.004 0.000 1.058 35 V CB -0.672 31.154 31.823 0.004 0.000 0.689 35 V HN 0.507 nan 8.190 nan 0.000 0.461 36 R N -0.028 120.475 120.500 0.005 0.000 2.096 36 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 36 R C 2.330 178.634 176.300 0.007 0.000 1.127 36 R CA 1.513 57.617 56.100 0.006 0.000 0.968 36 R CB -0.368 29.935 30.300 0.005 0.000 0.861 36 R HN 0.546 nan 8.270 nan 0.000 0.440 37 A N 0.504 123.328 122.820 0.006 0.000 1.872 37 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 37 A C 2.277 179.866 177.584 0.008 0.000 1.187 37 A CA 1.391 53.432 52.037 0.007 0.000 0.614 37 A CB -0.546 18.457 19.000 0.005 0.000 0.826 37 A HN 0.401 nan 8.150 nan 0.000 0.442 38 A N -0.555 122.269 122.820 0.007 0.000 1.933 38 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 38 A C 2.115 179.704 177.584 0.009 0.000 1.175 38 A CA 1.688 53.730 52.037 0.008 0.000 0.628 38 A CB -0.551 18.453 19.000 0.007 0.000 0.814 38 A HN 0.652 nan 8.150 nan 0.000 0.444 39 Q N -0.902 118.904 119.800 0.009 0.000 2.172 39 Q HA 0.007 4.347 4.340 -0.000 0.000 0.200 39 Q C 2.329 178.337 176.000 0.012 0.000 0.964 39 Q CA 1.147 56.956 55.803 0.010 0.000 0.855 39 Q CB -0.279 28.464 28.738 0.008 0.000 0.918 39 Q HN 0.685 nan 8.270 nan 0.000 0.444 40 A N 1.215 124.043 122.820 0.014 0.000 1.970 40 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 40 A C 1.641 179.238 177.584 0.021 0.000 1.170 40 A CA 0.888 52.937 52.037 0.019 0.000 0.645 40 A CB -0.178 18.833 19.000 0.019 0.000 0.816 40 A HN 0.245 nan 8.150 nan 0.000 0.447 41 N N 0.314 119.024 118.700 0.017 0.000 2.453 41 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 41 N C 1.515 177.036 175.510 0.018 0.000 1.041 41 N CA 1.353 54.413 53.050 0.017 0.000 0.900 41 N CB -0.267 38.228 38.487 0.013 0.000 0.961 41 N HN 0.803 nan 8.380 nan 0.000 0.443 42 R N -0.454 120.056 120.500 0.017 0.000 2.334 42 R HA 0.248 4.588 4.340 -0.000 0.000 0.216 42 R C -0.008 176.304 176.300 0.019 0.000 0.905 42 R CA -0.254 55.856 56.100 0.016 0.000 1.064 42 R CB 0.179 30.487 30.300 0.013 0.000 1.046 42 R HN -0.248 nan 8.270 nan 0.000 0.508 43 K N 2.520 122.935 120.400 0.025 0.000 2.350 43 K HA 0.093 4.413 4.320 -0.000 0.000 0.279 43 K C -0.392 176.238 176.600 0.050 0.000 1.027 43 K CA 0.155 56.462 56.287 0.033 0.000 0.969 43 K CB 0.975 33.501 32.500 0.043 0.000 0.954 43 K HN 0.208 nan 8.250 nan 0.000 0.474 44 Q N 1.581 121.414 119.800 0.054 0.000 2.259 44 Q HA 0.165 4.505 4.340 -0.000 0.000 0.246 44 Q C -0.594 175.495 176.000 0.148 0.000 0.920 44 Q CA -0.733 55.115 55.803 0.075 0.000 0.895 44 Q CB 1.004 29.774 28.738 0.053 0.000 1.220 44 Q HN 0.460 nan 8.270 nan 0.000 0.439 45 D N 1.649 122.124 120.400 0.126 0.000 2.389 45 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 45 D C -0.718 175.708 176.300 0.210 0.000 1.128 45 D CA 0.594 54.676 54.000 0.136 0.000 0.884 45 D CB 0.415 41.246 40.800 0.053 0.000 1.194 45 D HN 0.388 nan 8.370 nan 0.000 0.441 46 Y N -1.084 119.217 120.300 0.003 0.000 2.677 46 Y HA 0.747 5.297 4.550 -0.000 0.000 0.334 46 Y C -0.218 175.683 175.900 0.003 0.000 1.154 46 Y CA -1.171 56.931 58.100 0.003 0.000 1.070 46 Y CB 1.638 40.100 38.460 0.004 0.000 1.294 46 Y HN 0.495 nan 8.280 nan 0.000 0.475 47 G N 0.426 109.240 108.800 0.023 0.000 2.386 47 G HA2 0.423 4.383 3.960 -0.000 0.000 0.302 47 G HA3 0.423 4.383 3.960 -0.000 0.000 0.302 47 G C -1.449 173.462 174.900 0.019 0.000 1.629 47 G CA -0.586 44.463 45.100 -0.086 0.000 0.917 47 G HN 1.168 nan 8.290 nan 0.000 0.676 48 S N 0.625 116.331 115.700 0.009 0.000 2.600 48 S HA 0.478 4.948 4.470 -0.000 0.000 0.265 48 S C 0.182 174.785 174.600 0.006 0.000 1.325 48 S CA -0.423 57.791 58.200 0.023 0.000 1.002 48 S CB 1.549 64.761 63.200 0.019 0.000 0.921 48 S HN 0.726 nan 8.310 nan 0.000 0.554 49 D N 0.617 121.030 120.400 0.021 0.000 2.487 49 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 49 D C 0.981 177.280 176.300 -0.002 0.000 1.154 49 D CA 0.350 54.368 54.000 0.029 0.000 0.876 49 D CB 0.444 41.278 40.800 0.056 0.000 1.161 49 D HN 0.695 nan 8.370 nan 0.000 0.478 50 E N 2.513 122.688 120.200 -0.040 0.000 2.267 50 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 50 E C 0.596 177.018 176.600 -0.297 0.000 0.998 50 E CA 0.969 57.263 56.400 -0.177 0.000 0.830 50 E CB 0.061 29.617 29.700 -0.240 0.000 0.751 50 E HN 0.641 nan 8.360 nan 0.000 0.491 51 Y N -0.647 119.647 120.300 -0.009 0.000 2.507 51 Y HA 0.311 4.861 4.550 -0.000 0.000 0.254 51 Y C 0.508 176.402 175.900 -0.010 0.000 1.171 51 Y CA -0.652 57.442 58.100 -0.010 0.000 1.238 51 Y CB 0.821 39.276 38.460 -0.009 0.000 1.148 51 Y HN -0.124 nan 8.280 nan 0.000 0.525 52 A N 0.572 123.454 122.820 0.103 0.000 2.515 52 A HA 0.389 4.709 4.320 -0.000 0.000 0.263 52 A C 1.549 179.161 177.584 0.047 0.000 1.096 52 A CA 1.051 53.127 52.037 0.065 0.000 0.769 52 A CB -0.891 18.131 19.000 0.038 0.000 1.040 52 A HN 0.888 nan 8.150 nan 0.000 0.505 53 G N 1.410 110.238 108.800 0.047 0.000 2.199 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 53 G C 0.575 175.499 174.900 0.040 0.000 0.982 53 G CA 0.506 45.624 45.100 0.031 0.000 0.632 53 G HN 0.837 nan 8.290 nan 0.000 0.529 54 L N -0.104 121.167 121.223 0.079 0.000 2.640 54 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 54 L C 1.693 178.615 176.870 0.086 0.000 1.123 54 L CA -0.173 54.728 54.840 0.102 0.000 0.900 54 L CB 0.233 42.406 42.059 0.191 0.000 1.146 54 L HN 0.095 nan 8.230 nan 0.000 0.484 55 R N 0.434 120.967 120.500 0.055 0.000 4.496 55 R HA 0.188 4.528 4.340 -0.000 0.000 0.211 55 R C -0.181 176.116 176.300 -0.005 0.000 1.738 55 R CA 0.055 56.158 56.100 0.006 0.000 1.528 55 R CB -0.017 30.280 30.300 -0.005 0.000 1.414 55 R HN -0.082 nan 8.270 nan 0.000 0.812 56 T N 0.044 114.595 114.554 -0.005 0.000 3.047 56 T HA 0.272 4.622 4.350 -0.000 0.000 0.340 56 T C -2.388 172.299 174.700 -0.022 0.000 1.421 56 T CA -1.251 60.840 62.100 -0.015 0.000 1.090 56 T CB 1.705 70.566 68.868 -0.011 0.000 1.292 56 T HN 0.151 nan 8.240 nan 0.000 0.480 57 P HA 0.368 nan 4.420 nan 0.000 0.261 57 P C 0.288 177.552 177.300 -0.060 0.000 1.352 57 P CA -0.206 62.870 63.100 -0.040 0.000 0.891 57 P CB -0.296 31.380 31.700 -0.040 0.000 1.383 58 A N 0.798 123.581 122.820 -0.061 0.000 2.600 58 A HA -0.059 4.261 4.320 -0.000 0.000 0.244 58 A C 0.319 177.832 177.584 -0.118 0.000 1.016 58 A CA 0.787 52.770 52.037 -0.090 0.000 0.778 58 A CB -0.313 18.648 19.000 -0.064 0.000 0.920 58 A HN 0.301 nan 8.150 nan 0.000 0.513 59 E N 1.014 121.096 120.200 -0.196 0.000 2.277 59 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 59 E C -0.620 175.789 176.600 -0.319 0.000 0.901 59 E CA -0.600 55.666 56.400 -0.224 0.000 0.782 59 E CB 1.977 31.534 29.700 -0.238 0.000 1.228 59 E HN 0.647 nan 8.360 nan 0.000 0.424 60 S N 1.359 116.924 115.700 -0.224 0.000 2.537 60 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 60 S C 0.358 174.829 174.600 -0.215 0.000 1.272 60 S CA -0.354 57.740 58.200 -0.176 0.000 1.050 60 S CB 0.256 63.414 63.200 -0.070 0.000 0.961 60 S HN 0.501 nan 8.310 nan 0.000 0.496 61 F N 3.728 123.639 119.950 -0.064 0.000 2.558 61 F HA 0.232 4.758 4.527 -0.000 0.000 0.298 61 F C 1.917 177.629 175.800 -0.148 0.000 1.119 61 F CA 0.798 58.752 58.000 -0.076 0.000 1.451 61 F CB -0.302 38.672 39.000 -0.042 0.000 1.091 61 F HN 0.989 nan 8.300 nan 0.000 0.563 62 G N 0.007 108.732 108.800 -0.125 0.000 2.542 62 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 62 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 62 G C -0.256 174.406 174.900 -0.397 0.000 1.286 62 G CA -0.474 44.322 45.100 -0.507 0.000 0.904 62 G HN 0.165 nan 8.290 nan 0.000 0.577 63 S N 0.462 116.026 115.700 -0.227 0.000 2.580 63 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 63 S C 1.295 175.918 174.600 0.039 0.000 1.329 63 S CA 1.275 59.523 58.200 0.079 0.000 1.036 63 S CB 1.173 64.452 63.200 0.131 0.000 0.919 63 S HN 2.479 nan 8.310 nan 0.000 0.515 64 G N 2.116 110.947 108.800 0.052 0.000 2.905 64 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.196 64 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.196 64 G C 0.502 175.396 174.900 -0.010 0.000 1.044 64 G CA -0.162 44.947 45.100 0.014 0.000 0.778 64 G HN 0.680 nan 8.290 nan 0.000 0.474 65 R N 1.115 121.604 120.500 -0.019 0.000 2.466 65 R HA 0.521 4.861 4.340 -0.000 0.000 0.279 65 R C 1.392 177.681 176.300 -0.019 0.000 0.976 65 R CA 0.649 56.717 56.100 -0.053 0.000 1.081 65 R CB 0.224 30.437 30.300 -0.145 0.000 1.215 65 R HN 1.469 nan 8.270 nan 0.000 0.546 66 G N 1.028 109.837 108.800 0.015 0.000 2.221 66 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.265 66 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.265 66 G C -0.408 174.513 174.900 0.035 0.000 1.041 66 G CA 0.344 45.457 45.100 0.022 0.000 0.807 66 G HN 0.523 nan 8.290 nan 0.000 0.502 67 Q N -1.069 118.772 119.800 0.067 0.000 2.423 67 Q HA 0.719 5.059 4.340 -0.000 0.000 0.278 67 Q C 0.286 176.372 176.000 0.144 0.000 1.097 67 Q CA -0.441 55.414 55.803 0.088 0.000 0.809 67 Q CB 2.018 30.810 28.738 0.090 0.000 1.391 67 Q HN 0.835 nan 8.270 nan 0.000 0.428 68 A N 0.832 123.718 122.820 0.110 0.000 2.498 68 A HA 0.069 4.389 4.320 -0.000 0.000 0.239 68 A C -0.586 177.130 177.584 0.220 0.000 1.068 68 A CA 0.099 52.196 52.037 0.101 0.000 0.766 68 A CB -0.133 18.895 19.000 0.048 0.000 1.003 68 A HN 0.795 nan 8.150 nan 0.000 0.497 69 H N 1.337 120.432 119.070 0.042 0.000 3.563 69 H HA 0.261 4.817 4.556 -0.000 0.000 0.219 69 H C -0.610 174.734 175.328 0.027 0.000 1.771 69 H CA -0.515 55.558 56.048 0.042 0.000 1.458 69 H CB -0.437 29.344 29.762 0.030 0.000 1.796 69 H HN 0.292 nan 8.280 nan 0.000 0.652 70 V N 3.059 123.057 119.914 0.140 0.000 2.435 70 V HA 0.177 4.297 4.120 -0.000 0.000 0.290 70 V C -2.013 174.101 176.094 0.034 0.000 1.030 70 V CA -2.355 59.989 62.300 0.073 0.000 0.881 70 V CB 1.805 33.666 31.823 0.063 0.000 0.983 70 V HN 0.386 nan 8.190 nan 0.000 0.445 71 P HA 0.205 nan 4.420 nan 0.000 0.266 71 P C -0.650 176.617 177.300 -0.055 0.000 1.215 71 P CA 0.227 63.294 63.100 -0.055 0.000 0.763 71 P CB 0.326 31.999 31.700 -0.045 0.000 0.806 72 K N 2.727 123.058 120.400 -0.115 0.000 2.267 72 K HA 0.595 4.915 4.320 -0.000 0.000 0.246 72 K C -0.618 175.916 176.600 -0.110 0.000 0.954 72 K CA -0.843 55.402 56.287 -0.070 0.000 0.824 72 K CB 1.763 34.281 32.500 0.029 0.000 1.167 72 K HN 0.194 nan 8.250 nan 0.000 0.431 73 Q N 1.731 121.509 119.800 -0.037 0.000 2.269 73 Q HA 0.176 4.516 4.340 -0.000 0.000 0.263 73 Q C -1.652 174.356 176.000 0.013 0.000 0.983 73 Q CA -0.150 55.635 55.803 -0.030 0.000 0.777 73 Q CB 0.987 29.707 28.738 -0.031 0.000 1.273 73 Q HN 0.582 nan 8.270 nan 0.000 0.440 74 D N 3.628 124.049 120.400 0.034 0.000 2.772 74 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 74 D C 0.519 176.859 176.300 0.067 0.000 1.143 74 D CA 1.840 55.871 54.000 0.051 0.000 0.700 74 D CB -1.345 39.472 40.800 0.029 0.000 1.076 74 D HN 1.173 nan 8.370 nan 0.000 0.430 75 G N -0.252 108.613 108.800 0.108 0.000 2.179 75 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 75 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 75 G C 0.261 175.209 174.900 0.081 0.000 1.010 75 G CA 0.649 45.820 45.100 0.118 0.000 0.736 75 G HN 0.639 nan 8.290 nan 0.000 0.513 76 R N -0.073 120.464 120.500 0.062 0.000 2.513 76 R HA 0.683 5.023 4.340 -0.000 0.000 0.301 76 R C 0.492 176.811 176.300 0.032 0.000 0.968 76 R CA 0.079 56.204 56.100 0.041 0.000 0.872 76 R CB 1.098 31.415 30.300 0.028 0.000 1.177 76 R HN 0.695 nan 8.270 nan 0.000 0.444 77 A N 3.543 126.383 122.820 0.032 0.000 2.462 77 A HA 0.460 4.780 4.320 -0.000 0.000 0.243 77 A C -0.210 177.380 177.584 0.010 0.000 1.076 77 A CA 0.143 52.194 52.037 0.023 0.000 0.773 77 A CB 0.442 19.458 19.000 0.028 0.000 1.010 77 A HN 0.778 nan 8.150 nan 0.000 0.493 78 R N -0.566 119.934 120.500 0.000 0.000 2.846 78 R HA 0.657 4.997 4.340 -0.000 0.000 0.263 78 R C 1.061 177.357 176.300 -0.006 0.000 1.080 78 R CA -0.069 56.029 56.100 -0.003 0.000 0.961 78 R CB 0.766 31.061 30.300 -0.008 0.000 1.231 78 R HN 0.946 nan 8.270 nan 0.000 0.465 79 R N -0.834 119.664 120.500 -0.004 0.000 1.252 79 R HA -0.235 4.105 4.340 -0.000 0.000 0.031 79 R C -0.131 176.164 176.300 -0.009 0.000 0.958 79 R CA 2.050 58.148 56.100 -0.004 0.000 1.965 79 R CB -1.923 28.373 30.300 -0.006 0.000 0.201 79 R HN 0.456 nan 8.270 nan 0.000 0.724 80 V N -0.425 119.483 119.914 -0.011 0.000 2.928 80 V HA 0.057 4.177 4.120 -0.000 0.000 0.307 80 V C -1.502 174.581 176.094 -0.018 0.000 1.105 80 V CA -0.070 62.221 62.300 -0.015 0.000 1.223 80 V CB 0.559 32.377 31.823 -0.007 0.000 0.930 80 V HN 0.308 nan 8.190 nan 0.000 0.499 81 P HA -0.172 nan 4.420 nan 0.000 0.218 81 P C 1.602 178.892 177.300 -0.017 0.000 1.146 81 P CA 1.643 64.724 63.100 -0.033 0.000 0.813 81 P CB -0.020 31.646 31.700 -0.055 0.000 0.778 82 Q N -0.785 119.009 119.800 -0.010 0.000 2.451 82 Q HA 0.092 4.432 4.340 -0.000 0.000 0.206 82 Q C 0.457 176.458 176.000 0.002 0.000 0.947 82 Q CA 0.393 56.194 55.803 -0.002 0.000 0.937 82 Q CB -0.308 28.431 28.738 0.001 0.000 1.025 82 Q HN 0.044 nan 8.270 nan 0.000 0.511 83 A N 1.182 124.003 122.820 0.002 0.000 2.310 83 A HA 0.512 4.832 4.320 -0.000 0.000 0.299 83 A C -0.167 177.420 177.584 0.005 0.000 1.147 83 A CA -0.632 51.408 52.037 0.006 0.000 0.818 83 A CB 1.163 20.167 19.000 0.006 0.000 1.096 83 A HN 0.114 nan 8.150 nan 0.000 0.495 84 V N 4.069 123.988 119.914 0.008 0.000 2.599 84 V HA 0.133 4.253 4.120 -0.000 0.000 0.300 84 V C 0.599 176.698 176.094 0.008 0.000 1.034 84 V CA 0.421 62.726 62.300 0.008 0.000 1.115 84 V CB 0.422 32.250 31.823 0.010 0.000 0.934 84 V HN 1.040 nan 8.190 nan 0.000 0.485 85 K N 1.119 121.524 120.400 0.007 0.000 3.553 85 K HA -0.141 4.179 4.320 -0.000 0.000 0.303 85 K C 0.607 177.211 176.600 0.007 0.000 1.327 85 K CA 1.124 57.416 56.287 0.008 0.000 0.983 85 K CB -1.951 30.554 32.500 0.009 0.000 1.275 85 K HN 1.016 nan 8.250 nan 0.000 0.453 86 G N 1.326 110.128 108.800 0.003 0.000 2.616 86 G HA2 0.379 4.339 3.960 -0.000 0.000 0.268 86 G HA3 0.379 4.339 3.960 -0.000 0.000 0.268 86 G C 0.270 175.167 174.900 -0.005 0.000 1.213 86 G CA -0.225 44.875 45.100 -0.001 0.000 0.926 86 G HN 0.343 nan 8.290 nan 0.000 0.523 87 R N -1.067 119.426 120.500 -0.012 0.000 2.738 87 R HA 0.361 4.701 4.340 -0.000 0.000 0.268 87 R C -0.093 176.187 176.300 -0.034 0.000 1.062 87 R CA -0.265 55.822 56.100 -0.022 0.000 1.158 87 R CB 0.384 30.663 30.300 -0.034 0.000 1.046 87 R HN 0.248 nan 8.270 nan 0.000 0.493 88 S N 0.519 116.197 115.700 -0.037 0.000 2.465 88 S HA 0.304 4.774 4.470 -0.000 0.000 0.279 88 S C 1.160 175.708 174.600 -0.086 0.000 1.201 88 S CA -0.014 58.162 58.200 -0.040 0.000 1.053 88 S CB 1.093 64.282 63.200 -0.018 0.000 0.953 88 S HN 0.706 nan 8.310 nan 0.000 0.488 89 A N 4.653 127.397 122.820 -0.125 0.000 1.859 89 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 89 A C 0.803 178.104 177.584 -0.472 0.000 1.198 89 A CA 1.469 53.330 52.037 -0.293 0.000 0.629 89 A CB -0.408 18.416 19.000 -0.295 0.000 0.830 89 A HN 0.888 nan 8.150 nan 0.000 0.446 90 H N -0.567 118.490 119.070 -0.021 0.000 2.380 90 H HA 0.332 4.888 4.556 -0.000 0.000 0.231 90 H C -2.496 172.813 175.328 -0.031 0.000 1.415 90 H CA -1.817 54.214 56.048 -0.028 0.000 1.433 90 H CB 0.051 29.799 29.762 -0.023 0.000 1.544 90 H HN 0.486 nan 8.280 nan 0.000 0.503 91 P HA 0.288 nan 4.420 nan 0.000 0.277 91 P C -2.730 174.549 177.300 -0.035 0.000 1.271 91 P CA -1.650 61.451 63.100 0.002 0.000 0.795 91 P CB 0.644 32.331 31.700 -0.021 0.000 1.101 92 P HA 0.254 nan 4.420 nan 0.000 0.271 92 P C -0.536 176.621 177.300 -0.240 0.000 1.216 92 P CA 0.227 63.187 63.100 -0.233 0.000 0.771 92 P CB 0.370 31.843 31.700 -0.377 0.000 0.864 93 K N 1.409 121.663 120.400 -0.243 0.000 2.207 93 K HA 0.314 4.634 4.320 -0.000 0.000 0.255 93 K C 1.064 177.546 176.600 -0.196 0.000 0.941 93 K CA -0.575 55.608 56.287 -0.173 0.000 0.825 93 K CB 1.252 33.687 32.500 -0.109 0.000 1.119 93 K HN 0.211 nan 8.250 nan 0.000 0.430 94 T N 1.800 116.275 114.554 -0.133 0.000 2.821 94 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 94 T C 0.895 175.555 174.700 -0.066 0.000 1.046 94 T CA 1.532 63.577 62.100 -0.091 0.000 1.139 94 T CB -0.018 68.823 68.868 -0.046 0.000 0.871 94 T HN 0.547 nan 8.240 nan 0.000 0.454 95 E N 1.191 121.354 120.200 -0.062 0.000 2.333 95 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 95 E C 0.954 177.527 176.600 -0.044 0.000 1.007 95 E CA 0.485 56.858 56.400 -0.045 0.000 0.845 95 E CB -0.069 29.605 29.700 -0.042 0.000 0.766 95 E HN 0.365 nan 8.360 nan 0.000 0.507 96 K N 2.011 122.373 120.400 -0.064 0.000 2.416 96 K HA -0.051 4.269 4.320 -0.000 0.000 0.283 96 K C -0.486 176.094 176.600 -0.034 0.000 1.037 96 K CA -0.176 56.077 56.287 -0.056 0.000 0.995 96 K CB 0.440 32.888 32.500 -0.086 0.000 0.938 96 K HN -0.129 nan 8.250 nan 0.000 0.475 97 D N 4.215 124.602 120.400 -0.021 0.000 2.344 97 D HA 0.043 4.683 4.640 -0.000 0.000 0.253 97 D C 0.253 176.553 176.300 -0.000 0.000 1.255 97 D CA 0.196 54.191 54.000 -0.008 0.000 0.894 97 D CB 0.555 41.351 40.800 -0.007 0.000 1.067 97 D HN 0.496 nan 8.370 nan 0.000 0.492 98 R N 1.454 121.961 120.500 0.012 0.000 2.359 98 R HA 0.082 4.422 4.340 -0.000 0.000 0.231 98 R C 0.549 176.864 176.300 0.026 0.000 0.913 98 R CA -0.207 55.910 56.100 0.028 0.000 1.075 98 R CB 0.360 30.694 30.300 0.056 0.000 1.087 98 R HN 0.374 nan 8.270 nan 0.000 0.515 99 S N -0.152 115.559 115.700 0.017 0.000 2.578 99 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 99 S C -0.149 174.457 174.600 0.010 0.000 1.195 99 S CA -0.783 57.426 58.200 0.015 0.000 1.050 99 S CB 1.377 64.584 63.200 0.012 0.000 1.012 99 S HN 0.057 nan 8.310 nan 0.000 0.511 100 L N 1.992 123.221 121.223 0.010 0.000 2.346 100 L HA 0.552 4.891 4.340 -0.000 0.000 0.276 100 L C -0.652 176.222 176.870 0.005 0.000 1.006 100 L CA -0.886 53.959 54.840 0.007 0.000 0.817 100 L CB 1.763 43.826 42.059 0.007 0.000 1.272 100 L HN 0.649 nan 8.230 nan 0.000 0.421 101 D N 1.973 122.375 120.400 0.004 0.000 2.294 101 D HA 0.688 5.328 4.640 -0.000 0.000 0.250 101 D C -1.050 175.251 176.300 0.002 0.000 1.058 101 D CA -0.031 53.970 54.000 0.003 0.000 0.950 101 D CB 1.817 42.618 40.800 0.002 0.000 1.158 101 D HN 0.050 nan 8.370 nan 0.000 0.453 102 L N 1.976 123.199 121.223 0.002 0.000 2.513 102 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 102 L C -1.405 175.465 176.870 -0.000 0.000 0.945 102 L CA -0.675 54.165 54.840 0.001 0.000 0.848 102 L CB 1.876 43.936 42.059 0.001 0.000 1.334 102 L HN 0.224 nan 8.230 nan 0.000 0.407 103 N N 2.524 121.223 118.700 -0.001 0.000 2.513 103 N HA 0.110 4.850 4.740 -0.000 0.000 0.268 103 N C 0.518 176.027 175.510 -0.002 0.000 1.180 103 N CA -0.155 52.894 53.050 -0.001 0.000 0.948 103 N CB 0.733 39.219 38.487 -0.002 0.000 1.083 103 N HN 0.538 nan 8.380 nan 0.000 0.455 104 D N 1.831 122.230 120.400 -0.001 0.000 2.158 104 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 104 D C 1.139 177.437 176.300 -0.003 0.000 0.995 104 D CA 1.458 55.457 54.000 -0.002 0.000 0.846 104 D CB 0.245 41.045 40.800 -0.001 0.000 0.941 104 D HN 0.516 nan 8.370 nan 0.000 0.456 105 K N 0.479 120.876 120.400 -0.004 0.000 2.057 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 105 K C 2.121 178.717 176.600 -0.007 0.000 1.050 105 K CA 0.703 56.987 56.287 -0.006 0.000 0.935 105 K CB -0.018 32.480 32.500 -0.005 0.000 0.715 105 K HN 0.114 nan 8.250 nan 0.000 0.439 106 E N 0.749 120.945 120.200 -0.006 0.000 2.106 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 106 E C 2.147 178.742 176.600 -0.008 0.000 0.984 106 E CA 0.785 57.181 56.400 -0.006 0.000 0.806 106 E CB 0.208 29.905 29.700 -0.005 0.000 0.750 106 E HN 0.126 nan 8.360 nan 0.000 0.458 107 R N 0.168 120.664 120.500 -0.006 0.000 2.075 107 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 107 R C 2.169 178.463 176.300 -0.010 0.000 1.114 107 R CA 1.267 57.363 56.100 -0.007 0.000 0.972 107 R CB 0.051 30.349 30.300 -0.004 0.000 0.869 107 R HN 0.196 nan 8.270 nan 0.000 0.437 108 Q N 0.215 120.009 119.800 -0.011 0.000 2.119 108 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 108 Q C 1.973 177.960 176.000 -0.022 0.000 0.972 108 Q CA 1.129 56.923 55.803 -0.014 0.000 0.847 108 Q CB -0.017 28.715 28.738 -0.011 0.000 0.903 108 Q HN 0.185 nan 8.270 nan 0.000 0.433 109 L N 0.103 121.314 121.223 -0.020 0.000 2.217 109 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 109 L C 1.945 178.798 176.870 -0.029 0.000 1.107 109 L CA 1.719 56.544 54.840 -0.025 0.000 0.783 109 L CB -0.572 41.476 42.059 -0.018 0.000 0.919 109 L HN 0.099 nan 8.230 nan 0.000 0.442 110 A N -1.354 121.452 122.820 -0.023 0.000 1.929 110 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 110 A C 2.181 179.746 177.584 -0.031 0.000 1.176 110 A CA 1.524 53.547 52.037 -0.023 0.000 0.628 110 A CB -0.800 18.191 19.000 -0.015 0.000 0.816 110 A HN 0.266 nan 8.150 nan 0.000 0.444 111 V N 0.073 119.967 119.914 -0.033 0.000 2.358 111 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 111 V C 2.591 178.642 176.094 -0.071 0.000 1.047 111 V CA 2.167 64.443 62.300 -0.039 0.000 1.035 111 V CB -0.842 30.965 31.823 -0.028 0.000 0.658 111 V HN 0.512 nan 8.190 nan 0.000 0.452 112 R N -0.044 120.408 120.500 -0.080 0.000 2.081 112 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 112 R C 2.662 178.879 176.300 -0.138 0.000 1.131 112 R CA 1.623 57.649 56.100 -0.123 0.000 0.960 112 R CB -0.551 29.695 30.300 -0.091 0.000 0.856 112 R HN 0.451 nan 8.270 nan 0.000 0.436 113 S N 0.089 115.737 115.700 -0.086 0.000 2.406 113 S HA -0.038 4.431 4.470 -0.000 0.000 0.228 113 S C 1.922 176.482 174.600 -0.067 0.000 1.020 113 S CA 0.985 59.144 58.200 -0.069 0.000 0.965 113 S CB -0.004 63.172 63.200 -0.039 0.000 0.798 113 S HN 0.435 nan 8.310 nan 0.000 0.488 114 A N 0.846 123.628 122.820 -0.064 0.000 1.970 114 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 114 A C 1.993 179.539 177.584 -0.062 0.000 1.170 114 A CA 0.908 52.918 52.037 -0.044 0.000 0.645 114 A CB -0.584 18.399 19.000 -0.029 0.000 0.816 114 A HN 0.507 nan 8.150 nan 0.000 0.447 115 L N -0.339 120.802 121.223 -0.137 0.000 2.093 115 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 115 L C 2.691 179.336 176.870 -0.374 0.000 1.085 115 L CA 1.855 56.539 54.840 -0.260 0.000 0.755 115 L CB -0.851 40.947 42.059 -0.436 0.000 0.904 115 L HN 0.355 nan 8.230 nan 0.000 0.435 116 A N -0.986 121.658 122.820 -0.293 0.000 1.968 116 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 116 A C 2.364 179.957 177.584 0.016 0.000 1.169 116 A CA 1.295 53.248 52.037 -0.139 0.000 0.638 116 A CB -0.825 18.114 19.000 -0.102 0.000 0.812 116 A HN 0.436 nan 8.150 nan 0.000 0.446 117 A N -1.377 121.444 122.820 0.000 0.000 2.121 117 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 117 A C 2.129 179.746 177.584 0.056 0.000 1.154 117 A CA 1.941 53.996 52.037 0.030 0.000 0.679 117 A CB -0.927 18.083 19.000 0.017 0.000 0.795 117 A HN 0.371 nan 8.150 nan 0.000 0.458 118 T N -0.439 114.168 114.554 0.087 0.000 2.995 118 T HA 0.136 4.486 4.350 -0.000 0.000 0.269 118 T C 1.787 176.576 174.700 0.148 0.000 1.091 118 T CA 1.089 63.262 62.100 0.121 0.000 1.128 118 T CB -0.186 68.815 68.868 0.222 0.000 0.891 118 T HN 0.530 nan 8.240 nan 0.000 0.492 119 A N 0.601 123.549 122.820 0.214 0.000 2.251 119 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 119 A C 0.793 178.427 177.584 0.085 0.000 1.187 119 A CA 0.064 52.198 52.037 0.161 0.000 0.823 119 A CB 0.088 19.248 19.000 0.267 0.000 0.846 119 A HN 0.297 nan 8.150 nan 0.000 0.486 120 D N -0.029 120.417 120.400 0.077 0.000 2.392 120 D HA 0.542 5.182 4.640 -0.000 0.000 0.228 120 D C 1.080 177.430 176.300 0.082 0.000 1.074 120 D CA 0.359 54.401 54.000 0.070 0.000 0.838 120 D CB 1.544 42.383 40.800 0.064 0.000 1.067 120 D HN 0.051 nan 8.370 nan 0.000 0.511 121 A N 4.129 127.012 122.820 0.106 0.000 1.978 121 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 121 A C 1.633 179.358 177.584 0.234 0.000 1.170 121 A CA 1.304 53.459 52.037 0.197 0.000 0.636 121 A CB -0.019 19.105 19.000 0.206 0.000 0.810 121 A HN 0.568 nan 8.150 nan 0.000 0.448 122 D N -0.263 120.220 120.400 0.139 0.000 2.149 122 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 122 D C 1.962 178.331 176.300 0.116 0.000 0.972 122 D CA 0.744 54.811 54.000 0.111 0.000 0.835 122 D CB -0.212 40.629 40.800 0.067 0.000 0.966 122 D HN 0.433 nan 8.370 nan 0.000 0.476 123 L N 0.573 121.858 121.223 0.103 0.000 2.093 123 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 123 L C 2.468 179.413 176.870 0.125 0.000 1.085 123 L CA 0.512 55.407 54.840 0.092 0.000 0.755 123 L CB -0.088 42.012 42.059 0.069 0.000 0.904 123 L HN -0.075 nan 8.230 nan 0.000 0.435 124 V N -0.173 119.827 119.914 0.144 0.000 2.427 124 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 124 V C 2.579 178.883 176.094 0.351 0.000 1.051 124 V CA 1.750 64.146 62.300 0.159 0.000 1.048 124 V CB -0.684 31.110 31.823 -0.049 0.000 0.666 124 V HN 0.482 nan 8.190 nan 0.000 0.456 125 A N -0.711 122.344 122.820 0.390 0.000 2.067 125 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 125 A C 1.892 179.578 177.584 0.169 0.000 1.156 125 A CA 1.333 53.569 52.037 0.332 0.000 0.683 125 A CB -0.347 18.745 19.000 0.152 0.000 0.808 125 A HN 0.496 nan 8.150 nan 0.000 0.455 126 D N -0.617 119.864 120.400 0.135 0.000 2.234 126 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 126 D C 1.994 178.335 176.300 0.068 0.000 0.962 126 D CA 0.583 54.630 54.000 0.079 0.000 0.855 126 D CB -0.221 40.617 40.800 0.064 0.000 0.951 126 D HN 0.386 nan 8.370 nan 0.000 0.500 127 R N -0.466 120.096 120.500 0.103 0.000 2.189 127 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 127 R C 1.142 177.422 176.300 -0.033 0.000 1.092 127 R CA 1.241 57.380 56.100 0.064 0.000 0.989 127 R CB 0.240 30.628 30.300 0.147 0.000 0.876 127 R HN 0.302 nan 8.270 nan 0.000 0.457 128 G N -1.103 107.694 108.800 -0.006 0.000 2.421 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.188 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.188 128 G C -0.512 174.351 174.900 -0.060 0.000 1.001 128 G CA -0.226 44.828 45.100 -0.076 0.000 0.693 128 G HN 0.455 nan 8.290 nan 0.000 0.479 129 H N 1.919 121.055 119.070 0.111 0.000 3.001 129 H HA 0.420 4.976 4.556 -0.000 0.000 0.334 129 H C -0.013 175.487 175.328 0.287 0.000 1.034 129 H CA 0.685 56.828 56.048 0.159 0.000 1.420 129 H CB 0.657 30.478 29.762 0.098 0.000 1.405 129 H HN 0.087 nan 8.280 nan 0.000 0.593 130 E N 4.254 124.653 120.200 0.332 0.000 2.109 130 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 130 E C -0.734 176.068 176.600 0.336 0.000 0.954 130 E CA -0.383 56.153 56.400 0.227 0.000 0.779 130 E CB 0.771 30.525 29.700 0.089 0.000 1.093 130 E HN 0.531 nan 8.360 nan 0.000 0.401 131 F N -1.157 118.805 119.950 0.020 0.000 2.741 131 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 131 F C -0.949 174.852 175.800 0.002 0.000 1.153 131 F CA -1.248 56.755 58.000 0.004 0.000 0.931 131 F CB 1.415 40.408 39.000 -0.012 0.000 1.335 131 F HN -0.039 nan 8.300 nan 0.000 0.460 132 D N 1.124 121.548 120.400 0.040 0.000 2.607 132 D HA 0.412 5.052 4.640 -0.000 0.000 0.318 132 D C -0.760 175.571 176.300 0.051 0.000 1.212 132 D CA -0.155 53.815 54.000 -0.050 0.000 0.861 132 D CB 0.694 41.483 40.800 -0.017 0.000 1.064 132 D HN 0.422 nan 8.370 nan 0.000 0.500 133 R N 0.101 120.681 120.500 0.133 0.000 2.836 133 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 133 R C -0.188 176.221 176.300 0.182 0.000 1.010 133 R CA -0.663 55.557 56.100 0.200 0.000 0.930 133 R CB 1.878 32.347 30.300 0.283 0.000 1.218 133 R HN 0.017 nan 8.270 nan 0.000 0.473 134 D N 0.351 120.834 120.400 0.138 0.000 2.597 134 D HA 0.027 4.667 4.640 -0.000 0.000 0.261 134 D C -0.457 175.913 176.300 0.116 0.000 1.023 134 D CA 0.629 54.695 54.000 0.110 0.000 0.927 134 D CB 0.628 41.468 40.800 0.066 0.000 1.168 134 D HN 0.419 nan 8.370 nan 0.000 0.491 135 E N 1.039 121.299 120.200 0.099 0.000 2.313 135 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 135 E C -0.756 175.873 176.600 0.048 0.000 1.031 135 E CA -0.163 56.279 56.400 0.070 0.000 0.857 135 E CB 2.614 32.364 29.700 0.083 0.000 1.040 135 E HN -0.215 nan 8.360 nan 0.000 0.408 136 V N 4.438 124.358 119.914 0.010 0.000 2.924 136 V HA 0.324 4.444 4.120 -0.000 0.000 0.300 136 V C -2.367 173.699 176.094 -0.047 0.000 1.227 136 V CA -1.783 60.490 62.300 -0.045 0.000 0.954 136 V CB 2.539 34.312 31.823 -0.084 0.000 1.055 136 V HN 0.635 nan 8.190 nan 0.000 0.429 137 P HA 0.218 nan 4.420 nan 0.000 0.274 137 P C -0.576 176.708 177.300 -0.027 0.000 1.237 137 P CA -0.014 63.079 63.100 -0.012 0.000 0.793 137 P CB 0.983 32.791 31.700 0.180 0.000 0.977 138 V N 2.108 121.988 119.914 -0.056 0.000 2.470 138 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 138 V C 0.646 176.748 176.094 0.013 0.000 1.040 138 V CA -0.136 62.123 62.300 -0.069 0.000 1.008 138 V CB 0.798 32.513 31.823 -0.179 0.000 0.990 138 V HN 0.232 nan 8.190 nan 0.000 0.477 139 V N 6.654 126.619 119.914 0.084 0.000 2.347 139 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 139 V C 0.034 176.210 176.094 0.136 0.000 1.021 139 V CA -0.312 62.042 62.300 0.091 0.000 0.847 139 V CB 1.608 33.447 31.823 0.026 0.000 0.990 139 V HN 0.646 nan 8.190 nan 0.000 0.444 140 V N 3.754 123.700 119.914 0.053 0.000 2.815 140 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 140 V C 0.442 176.577 176.094 0.068 0.000 1.064 140 V CA -0.708 61.619 62.300 0.045 0.000 0.952 140 V CB 2.445 34.188 31.823 -0.133 0.000 1.020 140 V HN 0.945 nan 8.190 nan 0.000 0.439 141 S N 0.636 116.394 115.700 0.097 0.000 2.579 141 S HA 0.071 4.541 4.470 -0.000 0.000 0.275 141 S C 0.558 175.244 174.600 0.142 0.000 1.345 141 S CA -0.317 57.943 58.200 0.100 0.000 1.031 141 S CB 0.492 63.746 63.200 0.089 0.000 0.892 141 S HN 0.708 nan 8.310 nan 0.000 0.529 142 D N 0.655 121.126 120.400 0.119 0.000 2.354 142 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 142 D C 0.542 176.924 176.300 0.137 0.000 0.970 142 D CA 0.948 55.026 54.000 0.130 0.000 0.905 142 D CB -0.310 40.543 40.800 0.088 0.000 0.903 142 D HN 0.581 nan 8.370 nan 0.000 0.508 143 D N -0.967 119.512 120.400 0.132 0.000 2.352 143 D HA -0.060 4.580 4.640 -0.000 0.000 0.232 143 D C 1.334 177.717 176.300 0.137 0.000 1.055 143 D CA -0.039 54.025 54.000 0.106 0.000 0.891 143 D CB -0.212 40.637 40.800 0.082 0.000 0.897 143 D HN 0.232 nan 8.370 nan 0.000 0.529 144 F N 1.595 121.565 119.950 0.033 0.000 2.293 144 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 144 F C 1.833 177.639 175.800 0.008 0.000 1.089 144 F CA 0.951 58.968 58.000 0.028 0.000 1.377 144 F CB 0.224 39.258 39.000 0.056 0.000 1.051 144 F HN -0.128 nan 8.300 nan 0.000 0.511 145 E N -0.314 119.892 120.200 0.009 0.000 2.338 145 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 145 E C 0.893 177.419 176.600 -0.124 0.000 1.007 145 E CA 0.915 57.267 56.400 -0.080 0.000 0.849 145 E CB -0.171 29.547 29.700 0.029 0.000 0.774 145 E HN 0.482 nan 8.360 nan 0.000 0.506 146 D N 0.182 120.523 120.400 -0.099 0.000 2.339 146 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 146 D C 0.426 176.653 176.300 -0.121 0.000 1.050 146 D CA 0.157 54.107 54.000 -0.084 0.000 0.856 146 D CB 0.362 41.141 40.800 -0.035 0.000 0.922 146 D HN 0.113 nan 8.370 nan 0.000 0.518 147 L N 0.849 121.948 121.223 -0.207 0.000 2.416 147 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 147 L C 1.469 178.215 176.870 -0.207 0.000 1.161 147 L CA -0.350 54.361 54.840 -0.215 0.000 0.845 147 L CB 1.778 43.646 42.059 -0.317 0.000 1.119 147 L HN -0.207 nan 8.230 nan 0.000 0.464 148 V N 1.109 120.937 119.914 -0.143 0.000 2.806 148 V HA 0.071 4.191 4.120 -0.000 0.000 0.239 148 V C 0.863 176.887 176.094 -0.116 0.000 1.113 148 V CA 0.564 62.792 62.300 -0.121 0.000 1.137 148 V CB 0.050 31.823 31.823 -0.082 0.000 0.865 148 V HN 0.610 nan 8.190 nan 0.000 0.482 149 K N 0.968 121.309 120.400 -0.098 0.000 2.237 149 K HA 0.269 4.589 4.320 -0.000 0.000 0.270 149 K C 1.080 177.622 176.600 -0.096 0.000 1.015 149 K CA 0.140 56.377 56.287 -0.082 0.000 0.949 149 K CB 1.079 33.544 32.500 -0.058 0.000 0.976 149 K HN 0.162 nan 8.250 nan 0.000 0.472 150 T N 1.518 116.024 114.554 -0.079 0.000 2.896 150 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 150 T C 1.537 176.210 174.700 -0.046 0.000 1.050 150 T CA 1.014 63.069 62.100 -0.076 0.000 1.140 150 T CB 0.134 68.967 68.868 -0.058 0.000 0.877 150 T HN 0.438 nan 8.240 nan 0.000 0.457 151 Q N 0.786 120.565 119.800 -0.036 0.000 2.364 151 Q HA -0.055 4.285 4.340 -0.000 0.000 0.207 151 Q C 1.925 177.909 176.000 -0.027 0.000 0.970 151 Q CA 0.875 56.662 55.803 -0.026 0.000 0.888 151 Q CB -0.090 28.633 28.738 -0.024 0.000 0.951 151 Q HN 0.635 nan 8.270 nan 0.000 0.469 152 E N -0.071 120.110 120.200 -0.031 0.000 2.216 152 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 152 E C 1.884 178.488 176.600 0.008 0.000 0.988 152 E CA 0.453 56.842 56.400 -0.019 0.000 0.834 152 E CB 0.401 30.082 29.700 -0.031 0.000 0.772 152 E HN 0.094 nan 8.360 nan 0.000 0.479 153 V N 0.426 120.341 119.914 0.003 0.000 2.719 153 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 153 V C 2.165 178.314 176.094 0.091 0.000 1.065 153 V CA 0.771 63.114 62.300 0.073 0.000 1.086 153 V CB 0.052 31.875 31.823 -0.001 0.000 0.700 153 V HN 0.113 nan 8.190 nan 0.000 0.467 154 V N -0.130 119.804 119.914 0.032 0.000 2.295 154 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 154 V C 2.598 178.640 176.094 -0.086 0.000 1.049 154 V CA 2.394 64.682 62.300 -0.020 0.000 1.024 154 V CB -0.648 31.133 31.823 -0.071 0.000 0.648 154 V HN 0.545 nan 8.190 nan 0.000 0.447 155 S N -0.034 115.634 115.700 -0.052 0.000 2.383 155 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 155 S C 1.867 176.464 174.600 -0.005 0.000 1.030 155 S CA 1.814 59.989 58.200 -0.043 0.000 1.002 155 S CB -0.398 62.789 63.200 -0.020 0.000 0.829 155 S HN 0.455 nan 8.310 nan 0.000 0.467 156 L N 1.651 122.898 121.223 0.041 0.000 2.056 156 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 156 L C 1.785 178.684 176.870 0.050 0.000 1.078 156 L CA 1.635 56.515 54.840 0.067 0.000 0.749 156 L CB -0.552 41.589 42.059 0.137 0.000 0.901 156 L HN 0.283 nan 8.230 nan 0.000 0.433 157 L N -0.987 120.285 121.223 0.080 0.000 2.291 157 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 157 L C 2.298 179.213 176.870 0.076 0.000 1.120 157 L CA 0.758 55.657 54.840 0.099 0.000 0.799 157 L CB -0.493 41.696 42.059 0.217 0.000 0.925 157 L HN 0.347 nan 8.230 nan 0.000 0.446 158 E N 0.380 120.586 120.200 0.011 0.000 2.158 158 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 158 E C 2.239 178.841 176.600 0.004 0.000 0.982 158 E CA 0.855 57.250 56.400 -0.008 0.000 0.823 158 E CB 0.029 29.667 29.700 -0.103 0.000 0.766 158 E HN 0.457 nan 8.360 nan 0.000 0.468 159 A N 0.586 123.404 122.820 -0.003 0.000 2.067 159 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 159 A C 1.853 179.417 177.584 -0.033 0.000 1.156 159 A CA 0.537 52.572 52.037 -0.003 0.000 0.683 159 A CB -0.048 18.958 19.000 0.010 0.000 0.808 159 A HN 0.127 nan 8.150 nan 0.000 0.455 160 L N -0.512 120.676 121.223 -0.058 0.000 2.628 160 L HA 0.090 4.430 4.340 -0.000 0.000 0.229 160 L C -0.271 176.555 176.870 -0.073 0.000 1.137 160 L CA 0.011 54.764 54.840 -0.145 0.000 0.909 160 L CB -0.100 41.839 42.059 -0.200 0.000 1.137 160 L HN 0.340 nan 8.230 nan 0.000 0.470 161 D N -0.576 119.823 120.400 -0.001 0.000 2.811 161 D HA -0.192 4.448 4.640 -0.000 0.000 0.231 161 D C 0.846 177.202 176.300 0.093 0.000 1.157 161 D CA 0.708 54.736 54.000 0.046 0.000 0.716 161 D CB -1.133 39.688 40.800 0.035 0.000 1.077 161 D HN 0.194 nan 8.370 nan 0.000 0.428 162 V N -0.354 119.613 119.914 0.089 0.000 3.380 162 V HA -0.005 4.115 4.120 -0.000 0.000 0.307 162 V C 1.550 177.720 176.094 0.127 0.000 1.434 162 V CA 0.274 62.633 62.300 0.098 0.000 1.075 162 V CB 0.420 32.237 31.823 -0.011 0.000 0.954 162 V HN 0.252 nan 8.190 nan 0.000 0.444 163 H N 0.878 119.982 119.070 0.058 0.000 2.502 163 H HA 0.143 4.699 4.556 -0.000 0.000 0.283 163 H C 2.060 177.430 175.328 0.071 0.000 1.015 163 H CA 1.418 57.505 56.048 0.066 0.000 1.298 163 H CB 0.278 30.074 29.762 0.056 0.000 1.411 163 H HN 0.413 nan 8.280 nan 0.000 0.556 164 A N 0.053 122.897 122.820 0.039 0.000 2.131 164 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 164 A C 1.979 179.548 177.584 -0.024 0.000 1.158 164 A CA 1.811 53.846 52.037 -0.004 0.000 0.665 164 A CB -0.412 18.619 19.000 0.053 0.000 0.795 164 A HN 0.568 nan 8.150 nan 0.000 0.460 165 D N -0.375 120.026 120.400 0.002 0.000 2.194 165 D HA -0.003 4.637 4.640 -0.000 0.000 0.204 165 D C 1.588 177.873 176.300 -0.026 0.000 0.964 165 D CA 0.772 54.795 54.000 0.039 0.000 0.846 165 D CB -0.146 40.714 40.800 0.100 0.000 0.962 165 D HN 0.487 nan 8.370 nan 0.000 0.490 166 I N 0.262 120.756 120.570 -0.126 0.000 2.761 166 I HA -0.105 4.065 4.170 -0.000 0.000 0.261 166 I C 1.267 177.289 176.117 -0.158 0.000 1.198 166 I CA 0.547 61.764 61.300 -0.138 0.000 1.482 166 I CB 0.014 37.909 38.000 -0.175 0.000 1.100 166 I HN -0.082 nan 8.210 nan 0.000 0.445 167 D N 0.674 120.952 120.400 -0.202 0.000 2.234 167 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 167 D C 2.154 178.423 176.300 -0.052 0.000 0.962 167 D CA 0.676 54.609 54.000 -0.113 0.000 0.855 167 D CB -0.070 40.675 40.800 -0.092 0.000 0.951 167 D HN 0.286 nan 8.370 nan 0.000 0.500 168 R N 0.833 121.307 120.500 -0.043 0.000 2.073 168 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 168 R C 1.778 178.065 176.300 -0.021 0.000 1.120 168 R CA 1.153 57.239 56.100 -0.023 0.000 0.967 168 R CB 0.014 30.304 30.300 -0.016 0.000 0.862 168 R HN 0.008 nan 8.270 nan 0.000 0.436 169 A N 0.084 122.891 122.820 -0.021 0.000 2.238 169 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 169 A C 0.576 178.155 177.584 -0.010 0.000 1.177 169 A CA 0.532 52.562 52.037 -0.011 0.000 0.804 169 A CB -0.068 18.934 19.000 0.002 0.000 0.823 169 A HN 0.368 nan 8.150 nan 0.000 0.482 170 D N 0.521 120.911 120.400 -0.016 0.000 3.060 170 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 170 D C -0.401 175.895 176.300 -0.006 0.000 1.274 170 D CA 0.224 54.217 54.000 -0.012 0.000 0.864 170 D CB -0.202 40.590 40.800 -0.013 0.000 1.073 170 D HN 0.429 nan 8.370 nan 0.000 0.473 171 E N 0.149 120.348 120.200 -0.002 0.000 2.378 171 E HA 0.155 4.505 4.350 -0.000 0.000 0.282 171 E C -0.847 175.766 176.600 0.022 0.000 0.910 171 E CA -0.599 55.806 56.400 0.009 0.000 0.816 171 E CB 1.270 30.975 29.700 0.009 0.000 1.359 171 E HN 0.196 nan 8.360 nan 0.000 0.397 172 T N 0.312 114.887 114.554 0.035 0.000 2.889 172 T HA 0.351 4.701 4.350 -0.000 0.000 0.291 172 T C 0.038 174.815 174.700 0.129 0.000 0.995 172 T CA -0.803 61.346 62.100 0.083 0.000 1.092 172 T CB 1.718 70.633 68.868 0.078 0.000 0.954 172 T HN 0.216 nan 8.240 nan 0.000 0.506 173 K N 2.540 123.020 120.400 0.133 0.000 2.206 173 K HA 0.438 4.758 4.320 -0.000 0.000 0.264 173 K C -0.860 175.794 176.600 0.091 0.000 0.967 173 K CA -0.861 55.480 56.287 0.089 0.000 0.844 173 K CB 0.878 33.407 32.500 0.047 0.000 1.099 173 K HN 0.684 nan 8.250 nan 0.000 0.441 174 I N 5.444 126.025 120.570 0.018 0.000 2.287 174 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 174 I C 0.088 176.153 176.117 -0.087 0.000 1.069 174 I CA -0.508 60.721 61.300 -0.118 0.000 1.237 174 I CB 0.809 38.720 38.000 -0.148 0.000 1.418 174 I HN 0.504 nan 8.210 nan 0.000 0.481 175 K N 4.443 124.790 120.400 -0.088 0.000 2.518 175 K HA 0.222 4.542 4.320 -0.000 0.000 0.276 175 K C 0.323 176.886 176.600 -0.062 0.000 0.974 175 K CA -0.223 56.029 56.287 -0.059 0.000 0.986 175 K CB 0.510 32.979 32.500 -0.052 0.000 0.901 175 K HN 0.665 nan 8.250 nan 0.000 0.497 176 A N 1.934 124.729 122.820 -0.042 0.000 2.354 176 A HA 0.616 4.936 4.320 -0.000 0.000 0.269 176 A C 0.499 178.061 177.584 -0.037 0.000 1.109 176 A CA 0.435 52.450 52.037 -0.037 0.000 0.800 176 A CB 0.203 19.188 19.000 -0.026 0.000 1.045 176 A HN 0.833 nan 8.150 nan 0.000 0.489 177 G N 0.584 109.362 108.800 -0.037 0.000 2.612 177 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 177 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 177 G C 0.088 174.964 174.900 -0.040 0.000 1.274 177 G CA -0.053 45.027 45.100 -0.034 0.000 0.849 177 G HN 0.802 nan 8.290 nan 0.000 0.595 178 Q N 0.017 119.796 119.800 -0.035 0.000 2.557 178 Q HA 0.037 4.377 4.340 -0.000 0.000 0.217 178 Q C 2.403 178.378 176.000 -0.041 0.000 0.978 178 Q CA 0.950 56.731 55.803 -0.036 0.000 0.950 178 Q CB -0.206 28.514 28.738 -0.029 0.000 0.991 178 Q HN 0.925 nan 8.270 nan 0.000 0.533 179 G N 0.187 108.960 108.800 -0.044 0.000 2.471 179 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 179 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 179 G C 1.377 176.248 174.900 -0.049 0.000 1.125 179 G CA 0.809 45.883 45.100 -0.045 0.000 0.775 179 G HN 0.360 nan 8.290 nan 0.000 0.548 180 S N 0.991 116.654 115.700 -0.062 0.000 2.359 180 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 180 S C 2.656 177.224 174.600 -0.053 0.000 1.035 180 S CA 1.771 59.924 58.200 -0.077 0.000 1.018 180 S CB -0.437 62.708 63.200 -0.093 0.000 0.876 180 S HN 0.543 nan 8.310 nan 0.000 0.448 181 A N 1.147 123.941 122.820 -0.042 0.000 2.121 181 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 181 A C 2.032 179.601 177.584 -0.025 0.000 1.154 181 A CA 0.765 52.783 52.037 -0.030 0.000 0.679 181 A CB -0.295 18.689 19.000 -0.027 0.000 0.795 181 A HN 0.645 nan 8.150 nan 0.000 0.458 182 R N -1.575 118.908 120.500 -0.028 0.000 2.362 182 R HA 0.273 4.613 4.340 -0.000 0.000 0.227 182 R C 1.059 177.349 176.300 -0.016 0.000 0.905 182 R CA 0.584 56.669 56.100 -0.025 0.000 1.067 182 R CB 0.241 30.519 30.300 -0.036 0.000 1.078 182 R HN 0.629 nan 8.270 nan 0.000 0.516 183 G N 2.082 110.875 108.800 -0.012 0.000 2.176 183 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.232 183 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.232 183 G C 0.408 175.316 174.900 0.014 0.000 0.986 183 G CA -0.396 44.708 45.100 0.005 0.000 0.643 183 G HN 0.303 nan 8.290 nan 0.000 0.522 184 R N 0.289 120.785 120.500 -0.007 0.000 3.311 184 R HA 0.339 4.679 4.340 -0.000 0.000 0.332 184 R C 1.582 177.862 176.300 -0.033 0.000 1.317 184 R CA 0.064 56.163 56.100 -0.002 0.000 1.192 184 R CB 0.407 30.699 30.300 -0.013 0.000 1.454 184 R HN 0.339 nan 8.270 nan 0.000 0.605 185 K N 0.435 120.794 120.400 -0.067 0.000 2.057 185 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 185 K C -0.155 176.265 176.600 -0.300 0.000 1.050 185 K CA 1.310 57.454 56.287 -0.240 0.000 0.935 185 K CB 0.217 32.478 32.500 -0.398 0.000 0.715 185 K HN 0.119 nan 8.250 nan 0.000 0.439 186 Y N -0.110 120.187 120.300 -0.006 0.000 2.534 186 Y HA 0.347 4.897 4.550 -0.000 0.000 0.329 186 Y C -0.114 175.783 175.900 -0.005 0.000 1.154 186 Y CA -0.966 57.131 58.100 -0.005 0.000 1.192 186 Y CB 1.531 39.989 38.460 -0.003 0.000 1.275 186 Y HN 0.035 nan 8.280 nan 0.000 0.491 187 R N 0.521 121.139 120.500 0.196 0.000 2.690 187 R HA 0.716 5.056 4.340 -0.000 0.000 0.269 187 R C -1.934 174.415 176.300 0.082 0.000 1.037 187 R CA -1.139 55.021 56.100 0.100 0.000 0.877 187 R CB 1.754 32.087 30.300 0.056 0.000 1.255 187 R HN 0.813 nan 8.270 nan 0.000 0.467 188 R N 0.767 121.295 120.500 0.046 0.000 2.739 188 R HA 0.635 4.975 4.340 -0.000 0.000 0.271 188 R C -2.814 173.493 176.300 0.012 0.000 1.010 188 R CA -2.068 54.049 56.100 0.028 0.000 0.897 188 R CB 1.495 31.806 30.300 0.018 0.000 1.236 188 R HN 0.475 nan 8.270 nan 0.000 0.466 189 P HA 0.116 nan 4.420 nan 0.000 0.269 189 P C -0.970 176.325 177.300 -0.009 0.000 1.215 189 P CA -0.187 62.902 63.100 -0.019 0.000 0.780 189 P CB 0.791 32.470 31.700 -0.035 0.000 0.898 190 A N 1.844 124.655 122.820 -0.015 0.000 2.320 190 A HA 0.476 4.796 4.320 -0.000 0.000 0.287 190 A C 0.971 178.586 177.584 0.052 0.000 1.181 190 A CA 0.117 52.167 52.037 0.022 0.000 0.831 190 A CB -0.089 18.930 19.000 0.031 0.000 1.102 190 A HN 0.590 nan 8.150 nan 0.000 0.513 191 S N 3.414 119.164 115.700 0.084 0.000 4.041 191 S HA 0.536 5.005 4.470 -0.000 0.000 0.194 191 S C 0.354 175.002 174.600 0.081 0.000 0.942 191 S CA -0.317 57.960 58.200 0.130 0.000 1.642 191 S CB -0.579 62.669 63.200 0.079 0.000 0.665 191 S HN 0.559 nan 8.310 nan 0.000 0.698 192 I N 2.313 122.852 120.570 -0.051 0.000 2.428 192 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 192 I C -0.609 175.284 176.117 -0.374 0.000 1.019 192 I CA -0.606 60.497 61.300 -0.329 0.000 1.351 192 I CB 1.144 38.800 38.000 -0.574 0.000 1.412 192 I HN 0.386 nan 8.210 nan 0.000 0.513 193 L N 7.388 128.347 121.223 -0.440 0.000 2.289 193 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 193 L C -1.250 175.308 176.870 -0.520 0.000 1.049 193 L CA 0.282 54.938 54.840 -0.306 0.000 0.804 193 L CB 0.601 42.519 42.059 -0.236 0.000 1.195 193 L HN 0.253 nan 8.230 nan 0.000 0.428 194 F N 5.110 124.991 119.950 -0.115 0.000 2.375 194 F HA 0.478 5.005 4.527 -0.000 0.000 0.361 194 F C -0.183 175.544 175.800 -0.123 0.000 1.117 194 F CA -0.747 57.193 58.000 -0.101 0.000 1.037 194 F CB 1.560 40.608 39.000 0.081 0.000 1.192 194 F HN 0.101 nan 8.300 nan 0.000 0.452 195 V N 3.286 123.110 119.914 -0.150 0.000 2.350 195 V HA 0.465 4.585 4.120 -0.000 0.000 0.276 195 V C 0.262 176.375 176.094 0.032 0.000 1.028 195 V CA -0.550 61.659 62.300 -0.152 0.000 0.860 195 V CB 1.062 32.596 31.823 -0.482 0.000 0.990 195 V HN 0.888 nan 8.190 nan 0.000 0.453 196 T N 1.218 115.840 114.554 0.113 0.000 2.819 196 T HA 0.466 4.816 4.350 -0.000 0.000 0.271 196 T C 0.839 175.617 174.700 0.130 0.000 0.986 196 T CA 0.141 62.338 62.100 0.162 0.000 0.989 196 T CB 1.837 70.811 68.868 0.176 0.000 1.396 196 T HN 0.410 nan 8.240 nan 0.000 0.597 197 S N -1.240 114.531 115.700 0.117 0.000 2.807 197 S HA 0.133 4.603 4.470 -0.000 0.000 0.247 197 S C 1.055 175.696 174.600 0.068 0.000 1.078 197 S CA 0.150 58.407 58.200 0.095 0.000 0.867 197 S CB -0.305 62.953 63.200 0.096 0.000 0.797 197 S HN 0.662 nan 8.310 nan 0.000 0.515 198 D N 1.206 121.642 120.400 0.059 0.000 2.214 198 D HA 0.219 4.859 4.640 -0.000 0.000 0.217 198 D C 0.264 176.582 176.300 0.031 0.000 0.973 198 D CA 0.883 54.906 54.000 0.040 0.000 0.880 198 D CB 0.124 40.943 40.800 0.031 0.000 1.031 198 D HN 0.469 nan 8.370 nan 0.000 0.468 199 E N -0.149 120.067 120.200 0.027 0.000 2.340 199 E HA 0.401 4.751 4.350 -0.000 0.000 0.273 199 E C -2.646 173.965 176.600 0.018 0.000 0.891 199 E CA -1.990 54.419 56.400 0.015 0.000 0.757 199 E CB 2.943 32.642 29.700 -0.003 0.000 1.231 199 E HN -0.171 nan 8.360 nan 0.000 0.439 200 P HA -0.032 nan 4.420 nan 0.000 0.268 200 P C -0.556 176.737 177.300 -0.012 0.000 1.205 200 P CA -0.084 63.029 63.100 0.023 0.000 0.771 200 P CB 0.634 32.346 31.700 0.019 0.000 0.858 201 S N 1.990 117.682 115.700 -0.013 0.000 2.643 201 S HA -0.014 4.456 4.470 -0.000 0.000 0.329 201 S C 1.111 175.621 174.600 -0.150 0.000 1.193 201 S CA 0.094 58.218 58.200 -0.126 0.000 1.293 201 S CB -0.967 62.134 63.200 -0.165 0.000 1.205 201 S HN 0.400 nan 8.310 nan 0.000 0.550 202 T N 4.685 119.154 114.554 -0.142 0.000 2.881 202 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 202 T C 2.066 176.675 174.700 -0.152 0.000 1.068 202 T CA 1.173 63.202 62.100 -0.119 0.000 1.131 202 T CB -0.292 68.517 68.868 -0.098 0.000 0.871 202 T HN 0.732 nan 8.240 nan 0.000 0.479 203 A N 1.210 123.896 122.820 -0.223 0.000 1.929 203 A HA 0.410 4.730 4.320 -0.000 0.000 0.216 203 A C 2.501 179.928 177.584 -0.263 0.000 1.176 203 A CA 1.354 53.245 52.037 -0.244 0.000 0.628 203 A CB -0.711 18.094 19.000 -0.326 0.000 0.816 203 A HN 0.520 nan 8.150 nan 0.000 0.444 204 A N 0.298 122.903 122.820 -0.357 0.000 2.147 204 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 204 A C 2.047 179.473 177.584 -0.264 0.000 1.160 204 A CA 0.767 52.524 52.037 -0.467 0.000 0.781 204 A CB -0.381 17.953 19.000 -1.110 0.000 0.842 204 A HN 0.648 nan 8.150 nan 0.000 0.475 205 R N 0.155 120.562 120.500 -0.156 0.000 2.117 205 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 205 R C 1.346 177.633 176.300 -0.023 0.000 1.143 205 R CA 2.068 58.137 56.100 -0.053 0.000 0.968 205 R CB -0.693 29.584 30.300 -0.039 0.000 0.863 205 R HN 0.377 nan 8.270 nan 0.000 0.444 206 N N 0.090 118.767 118.700 -0.039 0.000 2.461 206 N HA 0.113 4.853 4.740 -0.000 0.000 0.188 206 N C -0.284 175.227 175.510 0.001 0.000 1.134 206 N CA -0.041 52.998 53.050 -0.019 0.000 0.878 206 N CB 0.134 38.604 38.487 -0.028 0.000 0.972 206 N HN 0.155 nan 8.380 nan 0.000 0.456 207 L N 1.031 122.264 121.223 0.016 0.000 2.453 207 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 207 L C 0.568 177.479 176.870 0.067 0.000 1.182 207 L CA -0.779 54.097 54.840 0.060 0.000 0.858 207 L CB 0.438 42.564 42.059 0.113 0.000 1.120 207 L HN 0.089 nan 8.230 nan 0.000 0.474 208 A N 3.151 126.001 122.820 0.051 0.000 2.540 208 A HA 0.331 4.651 4.320 -0.000 0.000 0.264 208 A C 1.343 178.954 177.584 0.045 0.000 1.080 208 A CA 0.645 52.701 52.037 0.031 0.000 0.776 208 A CB -0.756 18.251 19.000 0.011 0.000 1.011 208 A HN 1.168 nan 8.150 nan 0.000 0.514 209 G N 1.253 110.078 108.800 0.042 0.000 2.184 209 G HA2 0.086 4.046 3.960 -0.000 0.000 0.264 209 G HA3 0.086 4.046 3.960 -0.000 0.000 0.264 209 G C 0.629 175.576 174.900 0.078 0.000 0.975 209 G CA 0.587 45.715 45.100 0.048 0.000 0.642 209 G HN 2.221 nan 8.290 nan 0.000 0.536 210 A N -0.093 122.799 122.820 0.120 0.000 2.407 210 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 210 A C 0.053 177.734 177.584 0.161 0.000 1.082 210 A CA 0.288 52.446 52.037 0.200 0.000 0.785 210 A CB 0.458 19.676 19.000 0.363 0.000 1.020 210 A HN 0.298 nan 8.150 nan 0.000 0.489 211 D N 0.628 121.133 120.400 0.176 0.000 2.646 211 D HA 0.462 5.101 4.640 -0.000 0.000 0.245 211 D C -0.789 175.621 176.300 0.184 0.000 1.099 211 D CA -0.069 54.005 54.000 0.123 0.000 0.849 211 D CB 2.153 42.988 40.800 0.058 0.000 1.448 211 D HN 0.454 nan 8.370 nan 0.000 0.489 212 V N -0.985 119.011 119.914 0.138 0.000 2.581 212 V HA 0.996 5.116 4.120 -0.000 0.000 0.303 212 V C -0.317 175.824 176.094 0.077 0.000 1.041 212 V CA -0.515 61.872 62.300 0.146 0.000 0.907 212 V CB 1.304 33.185 31.823 0.096 0.000 0.994 212 V HN 0.702 nan 8.190 nan 0.000 0.442 213 A N 2.546 125.407 122.820 0.068 0.000 2.588 213 A HA 0.901 5.221 4.320 -0.000 0.000 0.290 213 A C -0.410 177.198 177.584 0.039 0.000 1.136 213 A CA -0.617 51.440 52.037 0.033 0.000 0.681 213 A CB 1.825 20.826 19.000 0.002 0.000 1.282 213 A HN 0.905 nan 8.150 nan 0.000 0.421 214 T N 0.443 115.019 114.554 0.037 0.000 2.863 214 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 214 T C 1.199 175.935 174.700 0.059 0.000 1.009 214 T CA 0.369 62.501 62.100 0.052 0.000 0.989 214 T CB 1.575 70.471 68.868 0.047 0.000 1.004 214 T HN 1.404 nan 8.240 nan 0.000 0.455 215 A N 1.999 124.873 122.820 0.090 0.000 2.131 215 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 215 A C 2.265 179.903 177.584 0.089 0.000 1.158 215 A CA 1.961 54.070 52.037 0.121 0.000 0.665 215 A CB -0.627 18.475 19.000 0.170 0.000 0.795 215 A HN 0.819 nan 8.150 nan 0.000 0.460 216 S N -0.067 115.672 115.700 0.065 0.000 2.446 216 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 216 S C 1.243 175.867 174.600 0.039 0.000 1.016 216 S CA 0.849 59.078 58.200 0.049 0.000 0.943 216 S CB -0.205 63.019 63.200 0.041 0.000 0.786 216 S HN 0.824 nan 8.310 nan 0.000 0.508 217 E N 0.343 120.565 120.200 0.037 0.000 2.676 217 E HA 0.347 4.697 4.350 -0.000 0.000 0.222 217 E C -0.104 176.510 176.600 0.024 0.000 0.968 217 E CA -0.389 56.028 56.400 0.027 0.000 1.090 217 E CB 0.358 30.072 29.700 0.023 0.000 1.066 217 E HN 0.224 nan 8.360 nan 0.000 0.496 218 V N 3.372 123.304 119.914 0.030 0.000 2.493 218 V HA 0.018 4.137 4.120 -0.000 0.000 0.292 218 V C -0.400 175.702 176.094 0.014 0.000 1.016 218 V CA 0.070 62.382 62.300 0.019 0.000 1.097 218 V CB -0.456 31.378 31.823 0.017 0.000 0.947 218 V HN 0.505 nan 8.190 nan 0.000 0.479 219 N N 4.022 122.726 118.700 0.006 0.000 2.643 219 N HA 0.373 5.113 4.740 -0.000 0.000 0.305 219 N C 0.779 176.288 175.510 -0.002 0.000 1.283 219 N CA -0.032 53.020 53.050 0.003 0.000 0.946 219 N CB 0.281 38.771 38.487 0.004 0.000 1.149 219 N HN 0.403 nan 8.380 nan 0.000 0.600 220 T N -0.822 113.729 114.554 -0.004 0.000 2.867 220 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 220 T C 1.210 175.908 174.700 -0.002 0.000 1.057 220 T CA 1.161 63.257 62.100 -0.006 0.000 1.136 220 T CB -0.295 68.570 68.868 -0.006 0.000 0.874 220 T HN 0.483 nan 8.240 nan 0.000 0.466 221 E N 1.211 121.411 120.200 0.001 0.000 2.047 221 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 221 E C 2.051 178.653 176.600 0.003 0.000 0.987 221 E CA 1.509 57.911 56.400 0.004 0.000 0.799 221 E CB -0.099 29.605 29.700 0.006 0.000 0.752 221 E HN 0.672 nan 8.360 nan 0.000 0.449 222 D N 0.163 120.563 120.400 -0.001 0.000 2.269 222 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 222 D C 1.750 178.036 176.300 -0.023 0.000 0.963 222 D CA 0.381 54.376 54.000 -0.008 0.000 0.864 222 D CB -0.190 40.605 40.800 -0.009 0.000 0.936 222 D HN 0.092 nan 8.370 nan 0.000 0.505 223 L N 0.070 121.282 121.223 -0.019 0.000 2.209 223 L HA 0.361 4.701 4.340 -0.000 0.000 0.207 223 L C 0.812 177.678 176.870 -0.007 0.000 1.094 223 L CA 0.584 55.412 54.840 -0.021 0.000 0.790 223 L CB -0.379 41.673 42.059 -0.012 0.000 0.932 223 L HN 0.173 nan 8.230 nan 0.000 0.447 224 A N 0.330 123.151 122.820 0.002 0.000 3.127 224 A HA 0.519 4.839 4.320 -0.000 0.000 0.319 224 A C -2.556 175.038 177.584 0.017 0.000 1.104 224 A CA -0.916 51.129 52.037 0.015 0.000 0.802 224 A CB -0.085 18.921 19.000 0.010 0.000 1.193 224 A HN -0.058 nan 8.150 nan 0.000 0.479 225 P HA 0.215 nan 4.420 nan 0.000 0.262 225 P C 1.053 178.362 177.300 0.014 0.000 1.199 225 P CA 1.937 65.049 63.100 0.019 0.000 0.763 225 P CB 0.771 32.485 31.700 0.024 0.000 0.790 226 G N 3.189 111.995 108.800 0.010 0.000 2.148 226 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.254 226 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.254 226 G C 0.834 175.738 174.900 0.007 0.000 0.981 226 G CA 0.326 45.430 45.100 0.007 0.000 0.670 226 G HN 1.001 nan 8.290 nan 0.000 0.528 227 G N -1.491 107.314 108.800 0.009 0.000 2.176 227 G HA2 0.182 4.142 3.960 -0.000 0.000 0.253 227 G HA3 0.182 4.142 3.960 -0.000 0.000 0.253 227 G C 0.749 175.656 174.900 0.011 0.000 0.979 227 G CA 1.195 46.299 45.100 0.008 0.000 0.641 227 G HN 2.318 nan 8.290 nan 0.000 0.530 228 A N 1.327 124.156 122.820 0.015 0.000 2.350 228 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 228 A C -1.605 175.998 177.584 0.032 0.000 1.231 228 A CA -0.914 51.136 52.037 0.021 0.000 0.883 228 A CB 0.485 19.496 19.000 0.018 0.000 1.133 228 A HN 0.208 nan 8.150 nan 0.000 0.533 229 P HA 0.430 nan 4.420 nan 0.000 0.274 229 P C 0.616 177.946 177.300 0.050 0.000 1.237 229 P CA 0.903 64.022 63.100 0.031 0.000 0.793 229 P CB 0.787 32.499 31.700 0.021 0.000 0.977 230 G N 0.251 109.076 108.800 0.042 0.000 2.600 230 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.251 230 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.251 230 G C -0.207 174.709 174.900 0.028 0.000 1.142 230 G CA -0.654 44.471 45.100 0.042 0.000 0.994 230 G HN 0.663 nan 8.290 nan 0.000 0.511 231 R N -0.052 120.429 120.500 -0.032 0.000 2.357 231 R HA 0.533 4.873 4.340 -0.000 0.000 0.296 231 R C 0.462 176.501 176.300 -0.436 0.000 1.052 231 R CA -0.993 55.008 56.100 -0.165 0.000 0.988 231 R CB 0.505 30.762 30.300 -0.073 0.000 1.025 231 R HN 0.360 nan 8.270 nan 0.000 0.469 232 L N 4.262 124.914 121.223 -0.951 0.000 2.530 232 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 232 L C -0.929 175.610 176.870 -0.551 0.000 1.141 232 L CA 1.118 55.487 54.840 -0.785 0.000 0.905 232 L CB 0.666 42.158 42.059 -0.944 0.000 1.202 232 L HN 0.632 nan 8.230 nan 0.000 0.473 233 T N 4.139 118.447 114.554 -0.410 0.000 2.924 233 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 233 T C -0.787 173.690 174.700 -0.373 0.000 1.045 233 T CA -0.455 61.397 62.100 -0.414 0.000 1.015 233 T CB 1.991 70.675 68.868 -0.307 0.000 1.103 233 T HN 0.525 nan 8.240 nan 0.000 0.496 234 V N 0.785 120.404 119.914 -0.492 0.000 2.531 234 V HA 0.837 4.957 4.120 -0.000 0.000 0.301 234 V C -1.653 174.261 176.094 -0.301 0.000 1.034 234 V CA -0.826 61.277 62.300 -0.328 0.000 0.865 234 V CB 0.746 32.339 31.823 -0.383 0.000 0.995 234 V HN 0.741 nan 8.190 nan 0.000 0.424 235 F N 2.349 122.222 119.950 -0.127 0.000 2.523 235 F HA 0.712 5.239 4.527 0.000 0.000 0.329 235 F C 0.910 176.681 175.800 -0.049 0.000 1.061 235 F CA -0.411 57.560 58.000 -0.049 0.000 0.967 235 F CB 2.364 41.348 39.000 -0.027 0.000 1.218 235 F HN 0.568 nan 8.300 nan 0.000 0.480 236 T N 0.593 115.287 114.554 0.233 0.000 2.907 236 T HA 0.119 4.469 4.350 -0.000 0.000 0.284 236 T C 1.081 175.875 174.700 0.156 0.000 1.004 236 T CA -0.360 61.841 62.100 0.169 0.000 1.063 236 T CB 1.308 70.295 68.868 0.199 0.000 0.992 236 T HN 0.789 nan 8.240 nan 0.000 0.483 237 E N 2.111 122.372 120.200 0.102 0.000 2.114 237 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 237 E C 1.768 178.404 176.600 0.059 0.000 1.008 237 E CA 2.169 58.603 56.400 0.058 0.000 0.810 237 E CB -0.153 29.571 29.700 0.040 0.000 0.739 237 E HN 0.483 nan 8.360 nan 0.000 0.456 238 S N -0.366 115.384 115.700 0.082 0.000 2.461 238 S HA 0.099 4.569 4.470 -0.000 0.000 0.228 238 S C 1.830 176.494 174.600 0.107 0.000 1.005 238 S CA 0.511 58.758 58.200 0.078 0.000 0.942 238 S CB 0.046 63.291 63.200 0.075 0.000 0.776 238 S HN 0.527 nan 8.310 nan 0.000 0.514 239 A N 1.438 124.354 122.820 0.160 0.000 1.897 239 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 239 A C 2.018 179.758 177.584 0.259 0.000 1.181 239 A CA 0.766 52.948 52.037 0.241 0.000 0.620 239 A CB -0.634 18.562 19.000 0.327 0.000 0.821 239 A HN 0.435 nan 8.150 nan 0.000 0.443 240 L N -0.741 120.576 121.223 0.156 0.000 2.079 240 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 240 L C 2.960 179.821 176.870 -0.016 0.000 1.081 240 L CA 1.360 56.150 54.840 -0.084 0.000 0.752 240 L CB -0.396 41.543 42.059 -0.200 0.000 0.896 240 L HN 0.479 nan 8.230 nan 0.000 0.433 241 A N -0.796 122.037 122.820 0.022 0.000 1.897 241 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 241 A C 2.158 179.773 177.584 0.051 0.000 1.181 241 A CA 1.495 53.548 52.037 0.026 0.000 0.620 241 A CB -0.392 18.622 19.000 0.022 0.000 0.821 241 A HN 0.466 nan 8.150 nan 0.000 0.443 242 E N -0.556 119.689 120.200 0.075 0.000 2.152 242 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 242 E C 1.406 178.059 176.600 0.088 0.000 0.983 242 E CA 0.824 57.271 56.400 0.078 0.000 0.818 242 E CB -0.005 29.747 29.700 0.086 0.000 0.758 242 E HN 0.252 nan 8.360 nan 0.000 0.467 243 V N 0.365 120.354 119.914 0.125 0.000 3.510 243 V HA -0.009 4.111 4.120 -0.000 0.000 0.270 243 V C 1.675 177.817 176.094 0.079 0.000 1.201 243 V CA 1.059 63.439 62.300 0.134 0.000 1.166 243 V CB -0.044 31.939 31.823 0.267 0.000 0.825 243 V HN 0.403 nan 8.190 nan 0.000 0.484 244 A N -0.468 122.396 122.820 0.074 0.000 1.930 244 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 244 A C 1.862 179.461 177.584 0.026 0.000 1.176 244 A CA 0.943 53.014 52.037 0.056 0.000 0.632 244 A CB -0.176 18.857 19.000 0.054 0.000 0.819 244 A HN 0.590 nan 8.150 nan 0.000 0.445 245 E N -0.020 120.196 120.200 0.026 0.000 2.403 245 E HA 0.058 4.408 4.350 -0.000 0.000 0.188 245 E C 0.229 176.835 176.600 0.011 0.000 1.056 245 E CA -0.370 56.039 56.400 0.017 0.000 0.892 245 E CB 0.239 29.950 29.700 0.019 0.000 1.049 245 E HN 0.326 nan 8.360 nan 0.000 0.465 246 R N 0.000 120.504 120.500 0.007 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.100 56.100 0.000 0.000 0.921 246 R CB 0.000 30.301 30.300 0.001 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535