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 2jbf_1_A DATA FIRST_RESID 11 DATA SEQUENCE LPPERPLTNL QQQIQQLVSR QPNLTAGLYF FNLDSGASLN VGGDQVFPAA DATA SEQUENCE STIKFPILVA FFKAVDEGRV TLQERLTMRP DLIAPEAGTL QYQKPNSQYA DATA SEQUENCE ALEVAELMIT ISDNTATNMI IDRLGGAAEL NQQFQEWGLE NTVINNPEPD DATA SEQUENCE MKGTNTTSPR DLATLMLKIG QGEILSPRSR DRLLDIMRRT VTNTLLPAGL DATA SEQUENCE GKGATIAHKT GDIGIVVGDA GMVDMPNGQR YVAAMMVKRP YNDPRGSELI DATA SEQUENCE RQVSRMVYQA FEKL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.942 176.870 0.119 0.000 1.165 11 L CA 0.000 54.901 54.840 0.102 0.000 0.813 11 L CB 0.000 42.134 42.059 0.125 0.000 0.961 12 P HA 0.443 nan 4.420 nan 0.000 0.274 12 P C -2.761 174.660 177.300 0.202 0.000 1.237 12 P CA -0.935 62.240 63.100 0.124 0.000 0.793 12 P CB -0.093 31.649 31.700 0.070 0.000 0.977 13 P HA 0.133 nan 4.420 nan 0.000 0.271 13 P C -0.145 177.298 177.300 0.238 0.000 1.218 13 P CA -0.105 63.085 63.100 0.150 0.000 0.780 13 P CB 0.707 32.463 31.700 0.093 0.000 0.901 14 E N 1.928 122.272 120.200 0.240 0.000 2.415 14 E HA -0.019 4.330 4.350 -0.001 0.000 0.260 14 E C 0.002 176.732 176.600 0.216 0.000 1.016 14 E CA 0.022 56.617 56.400 0.325 0.000 0.924 14 E CB 0.244 30.057 29.700 0.190 0.000 0.961 14 E HN 0.264 nan 8.360 nan 0.000 0.459 15 R N 5.876 126.502 120.500 0.210 0.000 2.487 15 R HA 0.295 4.635 4.340 -0.001 0.000 0.288 15 R C -2.634 173.727 176.300 0.103 0.000 1.394 15 R CA -2.081 54.091 56.100 0.120 0.000 1.155 15 R CB 0.976 31.323 30.300 0.078 0.000 1.156 15 R HN 0.335 nan 8.270 nan 0.000 0.553 16 P HA -0.038 nan 4.420 nan 0.000 0.264 16 P C -0.527 176.800 177.300 0.046 0.000 1.193 16 P CA 0.204 63.352 63.100 0.081 0.000 0.763 16 P CB 0.567 32.313 31.700 0.076 0.000 0.810 17 L N 3.571 124.811 121.223 0.028 0.000 2.401 17 L HA 0.086 4.425 4.340 -0.001 0.000 0.283 17 L C 1.520 178.382 176.870 -0.013 0.000 1.151 17 L CA -0.038 54.802 54.840 -0.001 0.000 0.942 17 L CB -0.522 41.523 42.059 -0.025 0.000 1.283 17 L HN 0.425 nan 8.230 nan 0.000 0.442 18 T N 0.226 114.779 114.554 -0.002 0.000 2.746 18 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 18 T C 1.813 176.502 174.700 -0.017 0.000 1.039 18 T CA 1.308 63.407 62.100 -0.001 0.000 1.142 18 T CB -0.074 68.798 68.868 0.006 0.000 0.866 18 T HN 0.547 nan 8.240 nan 0.000 0.444 19 N N 0.879 119.564 118.700 -0.025 0.000 2.018 19 N HA -0.121 4.619 4.740 -0.001 0.000 0.196 19 N C 1.882 177.359 175.510 -0.055 0.000 1.043 19 N CA 1.357 54.385 53.050 -0.037 0.000 0.856 19 N CB -0.352 38.111 38.487 -0.040 0.000 1.042 19 N HN 0.201 nan 8.380 nan 0.000 0.423 20 L N 2.010 123.185 121.223 -0.079 0.000 2.093 20 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 20 L C 2.397 179.198 176.870 -0.115 0.000 1.085 20 L CA 1.495 56.262 54.840 -0.121 0.000 0.755 20 L CB -0.710 41.240 42.059 -0.181 0.000 0.904 20 L HN 0.182 nan 8.230 nan 0.000 0.435 21 Q N -0.812 118.937 119.800 -0.084 0.000 2.077 21 Q HA -0.328 4.012 4.340 -0.001 0.000 0.206 21 Q C 2.355 178.334 176.000 -0.036 0.000 0.989 21 Q CA 2.414 58.186 55.803 -0.053 0.000 0.853 21 Q CB -0.219 28.511 28.738 -0.014 0.000 0.907 21 Q HN 0.664 nan 8.270 nan 0.000 0.418 22 Q N -0.057 119.725 119.800 -0.030 0.000 2.096 22 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 22 Q C 2.022 178.005 176.000 -0.029 0.000 0.982 22 Q CA 1.668 57.458 55.803 -0.021 0.000 0.850 22 Q CB 0.072 28.800 28.738 -0.017 0.000 0.901 22 Q HN 0.457 nan 8.270 nan 0.000 0.422 23 Q N -0.147 119.626 119.800 -0.046 0.000 2.124 23 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 23 Q C 2.091 178.059 176.000 -0.054 0.000 0.977 23 Q CA 1.368 57.139 55.803 -0.052 0.000 0.850 23 Q CB -0.048 28.648 28.738 -0.071 0.000 0.901 23 Q HN 0.474 nan 8.270 nan 0.000 0.429 24 I N 0.247 120.777 120.570 -0.067 0.000 2.252 24 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 24 I C 2.512 178.615 176.117 -0.023 0.000 1.102 24 I CA 0.967 62.229 61.300 -0.063 0.000 1.385 24 I CB -0.132 37.812 38.000 -0.092 0.000 1.064 24 I HN 0.196 nan 8.210 nan 0.000 0.414 25 Q N 1.079 120.872 119.800 -0.011 0.000 2.124 25 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 25 Q C 2.109 178.113 176.000 0.006 0.000 0.977 25 Q CA 1.800 57.609 55.803 0.009 0.000 0.850 25 Q CB -0.148 28.599 28.738 0.015 0.000 0.901 25 Q HN 0.487 nan 8.270 nan 0.000 0.429 26 Q N -0.679 119.119 119.800 -0.005 0.000 2.084 26 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 26 Q C 1.982 177.979 176.000 -0.005 0.000 0.978 26 Q CA 1.305 57.105 55.803 -0.005 0.000 0.844 26 Q CB -0.208 28.523 28.738 -0.011 0.000 0.898 26 Q HN 0.361 nan 8.270 nan 0.000 0.426 27 L N 0.585 121.801 121.223 -0.012 0.000 2.141 27 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 27 L C 2.121 178.991 176.870 0.001 0.000 1.094 27 L CA 1.277 56.110 54.840 -0.011 0.000 0.763 27 L CB -0.251 41.793 42.059 -0.024 0.000 0.908 27 L HN 0.209 nan 8.230 nan 0.000 0.437 28 V N -3.287 116.633 119.914 0.010 0.000 2.599 28 V HA -0.008 4.111 4.120 -0.001 0.000 0.245 28 V C 2.227 178.337 176.094 0.027 0.000 1.046 28 V CA 1.276 63.590 62.300 0.024 0.000 1.065 28 V CB -0.935 30.913 31.823 0.040 0.000 0.703 28 V HN 0.592 nan 8.190 nan 0.000 0.464 29 S N 1.845 117.559 115.700 0.023 0.000 2.603 29 S HA -0.025 4.444 4.470 -0.001 0.000 0.220 29 S C 1.887 176.498 174.600 0.018 0.000 0.967 29 S CA 0.591 58.805 58.200 0.024 0.000 0.920 29 S CB -0.619 62.595 63.200 0.022 0.000 0.773 29 S HN 0.873 nan 8.310 nan 0.000 0.529 30 R N 0.396 120.904 120.500 0.014 0.000 2.334 30 R HA 0.219 4.559 4.340 -0.001 0.000 0.220 30 R C -0.350 175.957 176.300 0.012 0.000 0.917 30 R CA -0.255 55.852 56.100 0.010 0.000 1.073 30 R CB -0.074 30.229 30.300 0.005 0.000 1.056 30 R HN 0.313 nan 8.270 nan 0.000 0.506 31 Q N 1.675 121.485 119.800 0.017 0.000 2.398 31 Q HA 0.238 4.577 4.340 -0.001 0.000 0.251 31 Q C -2.101 173.913 176.000 0.023 0.000 0.999 31 Q CA -2.109 53.705 55.803 0.019 0.000 0.874 31 Q CB 1.904 30.655 28.738 0.022 0.000 1.215 31 Q HN 0.011 nan 8.270 nan 0.000 0.470 32 P HA -0.113 nan 4.420 nan 0.000 0.210 32 P C 0.491 177.807 177.300 0.026 0.000 1.189 32 P CA 1.118 64.231 63.100 0.022 0.000 0.920 32 P CB 0.366 32.077 31.700 0.018 0.000 0.782 33 N N -0.659 118.058 118.700 0.027 0.000 2.362 33 N HA 0.080 4.819 4.740 -0.001 0.000 0.204 33 N C -0.348 175.185 175.510 0.038 0.000 1.166 33 N CA 0.325 53.394 53.050 0.032 0.000 0.831 33 N CB -0.272 38.233 38.487 0.031 0.000 1.008 33 N HN 0.118 nan 8.380 nan 0.000 0.472 34 L N 0.362 121.610 121.223 0.041 0.000 2.322 34 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 34 L C 0.131 177.044 176.870 0.071 0.000 1.014 34 L CA -0.264 54.608 54.840 0.054 0.000 0.815 34 L CB 1.813 43.899 42.059 0.045 0.000 1.247 34 L HN -0.189 nan 8.230 nan 0.000 0.421 35 T N 2.677 117.293 114.554 0.105 0.000 2.815 35 T HA 0.810 5.159 4.350 -0.001 0.000 0.289 35 T C -0.309 174.537 174.700 0.243 0.000 1.000 35 T CA -0.580 61.606 62.100 0.144 0.000 0.958 35 T CB 1.421 70.358 68.868 0.116 0.000 0.944 35 T HN 0.651 nan 8.240 nan 0.000 0.442 36 A N 2.471 125.419 122.820 0.213 0.000 2.337 36 A HA 0.956 5.276 4.320 -0.001 0.000 0.329 36 A C 0.208 177.948 177.584 0.261 0.000 1.146 36 A CA -0.839 51.308 52.037 0.182 0.000 0.800 36 A CB 1.363 20.420 19.000 0.094 0.000 1.220 36 A HN 0.989 nan 8.150 nan 0.000 0.472 37 G N 0.349 109.207 108.800 0.096 0.000 2.662 37 G HA2 0.711 4.670 3.960 -0.001 0.000 0.302 37 G HA3 0.711 4.670 3.960 -0.001 0.000 0.302 37 G C -1.168 173.726 174.900 -0.011 0.000 1.389 37 G CA -0.421 44.754 45.100 0.124 0.000 0.998 37 G HN 1.625 nan 8.290 nan 0.000 0.502 38 L N -0.338 120.958 121.223 0.122 0.000 2.518 38 L HA 0.879 5.218 4.340 -0.001 0.000 0.257 38 L C -1.690 175.353 176.870 0.289 0.000 0.980 38 L CA -1.410 53.531 54.840 0.170 0.000 0.837 38 L CB 2.173 44.391 42.059 0.265 0.000 1.410 38 L HN 0.517 nan 8.230 nan 0.000 0.410 39 Y N 1.823 122.189 120.300 0.110 0.000 2.396 39 Y HA 0.801 5.350 4.550 -0.000 0.000 0.332 39 Y C -2.043 173.916 175.900 0.098 0.000 1.034 39 Y CA -0.917 57.279 58.100 0.160 0.000 1.057 39 Y CB 1.743 40.258 38.460 0.092 0.000 1.220 39 Y HN 0.588 nan 8.280 nan 0.000 0.440 40 F N 6.653 126.311 119.950 -0.486 0.000 2.551 40 F HA 0.596 5.123 4.527 -0.000 0.000 0.316 40 F C -1.333 174.277 175.800 -0.316 0.000 1.089 40 F CA -1.140 56.731 58.000 -0.216 0.000 0.915 40 F CB 1.961 40.928 39.000 -0.056 0.000 1.186 40 F HN 0.385 nan 8.300 nan 0.000 0.456 41 F N 3.580 123.545 119.950 0.025 0.000 2.585 41 F HA 0.379 4.906 4.527 -0.001 0.000 0.319 41 F C -0.935 174.936 175.800 0.118 0.000 1.165 41 F CA -0.794 57.230 58.000 0.041 0.000 0.949 41 F CB 1.079 40.140 39.000 0.101 0.000 1.218 41 F HN 0.417 nan 8.300 nan 0.000 0.453 42 N N 5.858 124.107 118.700 -0.752 0.000 2.422 42 N HA 0.136 4.875 4.740 -0.001 0.000 0.264 42 N C 0.536 175.422 175.510 -1.040 0.000 1.063 42 N CA -0.075 52.473 53.050 -0.836 0.000 0.959 42 N CB 1.302 39.159 38.487 -1.050 0.000 1.087 42 N HN 0.780 nan 8.380 nan 0.000 0.483 43 L N 3.159 124.061 121.223 -0.536 0.000 2.291 43 L HA -0.043 4.297 4.340 -0.001 0.000 0.214 43 L C 1.728 178.472 176.870 -0.210 0.000 1.120 43 L CA 1.144 55.822 54.840 -0.270 0.000 0.799 43 L CB -0.224 41.818 42.059 -0.028 0.000 0.925 43 L HN 0.543 nan 8.230 nan 0.000 0.446 44 D N -1.376 118.869 120.400 -0.257 0.000 2.144 44 D HA -0.047 4.592 4.640 -0.001 0.000 0.207 44 D C 2.260 178.447 176.300 -0.189 0.000 0.970 44 D CA 1.612 55.502 54.000 -0.183 0.000 0.853 44 D CB 0.042 40.738 40.800 -0.173 0.000 1.007 44 D HN 0.350 nan 8.370 nan 0.000 0.469 45 S N -0.784 114.752 115.700 -0.273 0.000 2.478 45 S HA 0.206 4.675 4.470 -0.001 0.000 0.222 45 S C 1.862 176.355 174.600 -0.178 0.000 1.008 45 S CA 0.948 59.023 58.200 -0.207 0.000 0.928 45 S CB 0.464 63.527 63.200 -0.228 0.000 0.781 45 S HN 0.326 nan 8.310 nan 0.000 0.518 46 G N 1.360 109.966 108.800 -0.323 0.000 2.184 46 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.264 46 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.264 46 G C 0.287 175.107 174.900 -0.134 0.000 0.975 46 G CA 0.028 45.000 45.100 -0.213 0.000 0.642 46 G HN 1.363 nan 8.290 nan 0.000 0.536 47 A N 0.253 122.940 122.820 -0.221 0.000 2.548 47 A HA 0.583 4.902 4.320 -0.001 0.000 0.247 47 A C 0.903 178.500 177.584 0.021 0.000 1.067 47 A CA 1.359 53.364 52.037 -0.053 0.000 0.757 47 A CB 0.119 19.119 19.000 0.000 0.000 0.996 47 A HN 2.071 nan 8.150 nan 0.000 0.504 48 S N 1.981 117.758 115.700 0.128 0.000 2.568 48 S HA 0.829 5.298 4.470 -0.001 0.000 0.293 48 S C -0.872 173.763 174.600 0.058 0.000 1.089 48 S CA -0.787 57.504 58.200 0.152 0.000 0.945 48 S CB 1.376 64.751 63.200 0.292 0.000 1.077 48 S HN 0.643 nan 8.310 nan 0.000 0.485 49 L N 2.168 123.377 121.223 -0.025 0.000 2.438 49 L HA 0.581 4.921 4.340 -0.001 0.000 0.270 49 L C -1.044 175.857 176.870 0.052 0.000 0.972 49 L CA -0.569 54.269 54.840 -0.004 0.000 0.831 49 L CB 2.098 44.109 42.059 -0.080 0.000 1.273 49 L HN 0.763 nan 8.230 nan 0.000 0.405 50 N N 2.978 121.769 118.700 0.152 0.000 2.577 50 N HA 0.398 5.138 4.740 -0.001 0.000 0.275 50 N C -1.681 173.940 175.510 0.185 0.000 1.091 50 N CA -0.216 52.998 53.050 0.273 0.000 0.843 50 N CB 2.064 40.767 38.487 0.360 0.000 1.295 50 N HN 0.233 nan 8.380 nan 0.000 0.530 51 V N 2.289 122.312 119.914 0.181 0.000 2.327 51 V HA 0.488 4.608 4.120 -0.001 0.000 0.272 51 V C 1.130 177.320 176.094 0.160 0.000 1.019 51 V CA -0.205 62.177 62.300 0.137 0.000 0.814 51 V CB 0.799 32.680 31.823 0.097 0.000 1.040 51 V HN 0.838 nan 8.190 nan 0.000 0.440 52 G N 3.552 112.448 108.800 0.161 0.000 2.179 52 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 52 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 52 G C 1.023 176.065 174.900 0.237 0.000 1.010 52 G CA 0.541 45.757 45.100 0.193 0.000 0.736 52 G HN 1.114 nan 8.290 nan 0.000 0.513 53 G N -0.473 108.458 108.800 0.218 0.000 2.471 53 G HA2 0.048 4.008 3.960 -0.001 0.000 0.219 53 G HA3 0.048 4.008 3.960 -0.001 0.000 0.219 53 G C 1.026 176.020 174.900 0.156 0.000 1.125 53 G CA 1.238 46.474 45.100 0.226 0.000 0.775 53 G HN 0.520 nan 8.290 nan 0.000 0.548 54 D N 0.083 120.561 120.400 0.130 0.000 2.349 54 D HA 0.058 4.697 4.640 -0.001 0.000 0.214 54 D C 0.764 177.128 176.300 0.106 0.000 1.063 54 D CA 0.149 54.197 54.000 0.080 0.000 0.847 54 D CB 0.430 41.254 40.800 0.040 0.000 0.933 54 D HN 0.418 nan 8.370 nan 0.000 0.513 55 Q N 0.657 120.563 119.800 0.177 0.000 2.259 55 Q HA 0.340 4.679 4.340 -0.001 0.000 0.246 55 Q C -0.103 175.975 176.000 0.131 0.000 0.920 55 Q CA -0.461 55.406 55.803 0.107 0.000 0.895 55 Q CB 2.320 31.091 28.738 0.055 0.000 1.220 55 Q HN -0.132 nan 8.270 nan 0.000 0.439 56 V N 2.585 122.472 119.914 -0.044 0.000 2.583 56 V HA 0.329 4.449 4.120 -0.001 0.000 0.287 56 V C -0.484 175.482 176.094 -0.212 0.000 1.051 56 V CA 0.017 62.313 62.300 -0.006 0.000 1.010 56 V CB -0.044 31.768 31.823 -0.020 0.000 0.988 56 V HN 0.514 nan 8.190 nan 0.000 0.478 57 F N 3.400 123.362 119.950 0.020 0.000 2.599 57 F HA 0.556 5.083 4.527 -0.001 0.000 0.311 57 F C -2.428 173.384 175.800 0.019 0.000 1.076 57 F CA -2.638 55.375 58.000 0.021 0.000 0.937 57 F CB 2.064 41.079 39.000 0.024 0.000 1.282 57 F HN 0.287 nan 8.300 nan 0.000 0.460 58 P HA 0.081 nan 4.420 nan 0.000 0.264 58 P C -0.219 177.170 177.300 0.148 0.000 1.193 58 P CA 0.391 63.573 63.100 0.136 0.000 0.763 58 P CB 0.848 32.612 31.700 0.107 0.000 0.810 59 A N 4.300 127.181 122.820 0.101 0.000 1.970 59 A HA 0.284 4.604 4.320 -0.001 0.000 0.216 59 A C 1.264 178.880 177.584 0.053 0.000 1.170 59 A CA 1.444 53.526 52.037 0.075 0.000 0.645 59 A CB -1.179 17.854 19.000 0.055 0.000 0.816 59 A HN 0.698 nan 8.150 nan 0.000 0.447 60 A N -1.384 121.467 122.820 0.051 0.000 5.695 60 A HA -0.256 4.063 4.320 -0.001 0.000 0.297 60 A C 1.464 179.068 177.584 0.033 0.000 1.947 60 A CA 1.455 53.513 52.037 0.036 0.000 0.717 60 A CB -1.841 17.172 19.000 0.023 0.000 1.252 60 A HN 0.969 nan 8.150 nan 0.000 0.378 61 S N -0.788 114.926 115.700 0.024 0.000 2.607 61 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 61 S C 1.666 176.287 174.600 0.036 0.000 0.969 61 S CA 1.348 59.563 58.200 0.025 0.000 0.927 61 S CB -0.334 62.874 63.200 0.013 0.000 0.772 61 S HN 1.038 nan 8.310 nan 0.000 0.533 62 T N 1.831 116.408 114.554 0.039 0.000 2.881 62 T HA 0.063 4.412 4.350 -0.001 0.000 0.270 62 T C 1.491 176.239 174.700 0.080 0.000 1.068 62 T CA 0.697 62.833 62.100 0.061 0.000 1.131 62 T CB -0.348 68.547 68.868 0.045 0.000 0.871 62 T HN 0.433 nan 8.240 nan 0.000 0.479 63 I N 0.144 120.739 120.570 0.041 0.000 2.756 63 I HA -0.079 4.091 4.170 -0.001 0.000 0.262 63 I C 2.020 178.154 176.117 0.028 0.000 1.225 63 I CA 1.128 62.428 61.300 0.000 0.000 1.472 63 I CB -0.066 37.942 38.000 0.013 0.000 1.094 63 I HN 0.206 nan 8.210 nan 0.000 0.454 64 K N -0.016 120.425 120.400 0.069 0.000 2.280 64 K HA -0.214 4.106 4.320 -0.001 0.000 0.202 64 K C 1.872 178.559 176.600 0.146 0.000 1.047 64 K CA 1.300 57.639 56.287 0.086 0.000 0.942 64 K CB -0.266 32.268 32.500 0.056 0.000 0.739 64 K HN 0.305 nan 8.250 nan 0.000 0.457 65 F N 2.651 122.600 119.950 -0.002 0.000 2.060 65 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 65 F C -1.269 174.555 175.800 0.040 0.000 1.120 65 F CA 0.343 58.348 58.000 0.008 0.000 1.205 65 F CB -1.387 37.600 39.000 -0.021 0.000 0.986 65 F HN -0.098 nan 8.300 nan 0.000 0.470 66 P HA -0.200 nan 4.420 nan 0.000 0.216 66 P C 2.129 179.505 177.300 0.127 0.000 1.150 66 P CA 2.233 65.096 63.100 -0.395 0.000 0.843 66 P CB -0.213 31.023 31.700 -0.774 0.000 0.787 67 I N -1.791 118.884 120.570 0.174 0.000 2.315 67 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 67 I C 2.227 178.494 176.117 0.250 0.000 1.117 67 I CA 0.929 62.407 61.300 0.296 0.000 1.404 67 I CB -0.603 37.520 38.000 0.204 0.000 1.071 67 I HN -0.070 nan 8.210 nan 0.000 0.419 68 L N 0.497 121.838 121.223 0.198 0.000 2.046 68 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 68 L C 2.432 179.513 176.870 0.352 0.000 1.077 68 L CA 1.707 56.689 54.840 0.236 0.000 0.747 68 L CB -0.391 41.838 42.059 0.283 0.000 0.896 68 L HN -0.019 nan 8.230 nan 0.000 0.432 69 V N -0.055 120.016 119.914 0.262 0.000 2.332 69 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 69 V C 2.777 179.095 176.094 0.373 0.000 1.055 69 V CA 1.716 64.134 62.300 0.197 0.000 1.038 69 V CB -1.503 30.169 31.823 -0.253 0.000 0.651 69 V HN 0.607 nan 8.190 nan 0.000 0.450 70 A N -0.404 122.745 122.820 0.548 0.000 1.902 70 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 70 A C 2.110 179.858 177.584 0.272 0.000 1.181 70 A CA 2.017 54.347 52.037 0.488 0.000 0.623 70 A CB -0.731 18.494 19.000 0.375 0.000 0.818 70 A HN 0.528 nan 8.150 nan 0.000 0.443 71 F N -0.210 119.785 119.950 0.076 0.000 2.065 71 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 71 F C 1.865 177.591 175.800 -0.122 0.000 1.112 71 F CA 1.971 59.912 58.000 -0.099 0.000 1.212 71 F CB -0.457 38.379 39.000 -0.274 0.000 0.975 71 F HN 0.208 nan 8.300 nan 0.000 0.476 72 F N 0.848 120.843 119.950 0.075 0.000 2.234 72 F HA -0.065 4.463 4.527 0.001 0.000 0.299 72 F C 2.471 178.232 175.800 -0.065 0.000 1.087 72 F CA 1.498 59.460 58.000 -0.063 0.000 1.340 72 F CB -0.968 38.079 39.000 0.079 0.000 1.031 72 F HN -0.040 nan 8.300 nan 0.000 0.500 73 K N 0.775 121.288 120.400 0.188 0.000 2.032 73 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 73 K C 2.289 178.918 176.600 0.048 0.000 1.048 73 K CA 1.506 57.882 56.287 0.148 0.000 0.927 73 K CB -0.379 32.281 32.500 0.268 0.000 0.712 73 K HN 0.195 nan 8.250 nan 0.000 0.441 74 A N 0.755 123.561 122.820 -0.024 0.000 1.940 74 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 74 A C 2.268 179.764 177.584 -0.147 0.000 1.176 74 A CA 1.768 53.748 52.037 -0.094 0.000 0.631 74 A CB -0.647 18.272 19.000 -0.133 0.000 0.814 74 A HN 0.209 nan 8.150 nan 0.000 0.446 75 V N 0.599 120.364 119.914 -0.248 0.000 2.295 75 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 75 V C 2.198 178.263 176.094 -0.049 0.000 1.049 75 V CA 2.284 64.472 62.300 -0.186 0.000 1.024 75 V CB -0.873 30.820 31.823 -0.216 0.000 0.648 75 V HN 0.496 nan 8.190 nan 0.000 0.447 76 D N 0.174 120.575 120.400 0.001 0.000 2.133 76 D HA -0.193 4.447 4.640 -0.001 0.000 0.195 76 D C 2.041 178.345 176.300 0.007 0.000 0.997 76 D CA 1.475 55.487 54.000 0.020 0.000 0.840 76 D CB -0.191 40.633 40.800 0.041 0.000 0.947 76 D HN 0.590 nan 8.370 nan 0.000 0.452 77 E N -0.782 119.417 120.200 -0.001 0.000 2.489 77 E HA 0.233 4.583 4.350 -0.001 0.000 0.193 77 E C 1.161 177.754 176.600 -0.012 0.000 1.057 77 E CA 0.297 56.697 56.400 -0.001 0.000 0.866 77 E CB 0.400 30.103 29.700 0.006 0.000 0.916 77 E HN 0.268 nan 8.360 nan 0.000 0.500 78 G N 1.970 110.756 108.800 -0.022 0.000 2.155 78 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.257 78 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.257 78 G C 0.937 175.820 174.900 -0.029 0.000 0.983 78 G CA 0.671 45.757 45.100 -0.023 0.000 0.676 78 G HN 0.272 nan 8.290 nan 0.000 0.528 79 R N -1.123 119.353 120.500 -0.040 0.000 2.161 79 R HA 0.388 4.728 4.340 -0.001 0.000 0.213 79 R C 0.822 177.093 176.300 -0.048 0.000 1.055 79 R CA 1.221 57.298 56.100 -0.039 0.000 0.996 79 R CB 0.423 30.700 30.300 -0.038 0.000 0.901 79 R HN 0.373 nan 8.270 nan 0.000 0.456 80 V N -0.326 119.538 119.914 -0.084 0.000 2.876 80 V HA 0.312 4.432 4.120 -0.001 0.000 0.312 80 V C -0.271 175.762 176.094 -0.103 0.000 1.085 80 V CA -0.838 61.404 62.300 -0.096 0.000 0.945 80 V CB 2.305 34.020 31.823 -0.179 0.000 1.017 80 V HN -0.060 nan 8.190 nan 0.000 0.428 81 T N 2.747 117.274 114.554 -0.045 0.000 2.888 81 T HA 0.508 4.858 4.350 -0.001 0.000 0.284 81 T C 1.035 175.756 174.700 0.035 0.000 1.017 81 T CA -0.422 61.671 62.100 -0.011 0.000 1.022 81 T CB 1.462 70.336 68.868 0.010 0.000 1.013 81 T HN 0.497 nan 8.240 nan 0.000 0.465 82 L N 2.117 123.379 121.223 0.065 0.000 2.201 82 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 82 L C 1.923 178.877 176.870 0.140 0.000 1.105 82 L CA 1.344 56.276 54.840 0.154 0.000 0.775 82 L CB -0.148 42.010 42.059 0.165 0.000 0.913 82 L HN 0.635 nan 8.230 nan 0.000 0.440 83 Q N -0.583 119.272 119.800 0.091 0.000 2.282 83 Q HA 0.046 4.385 4.340 -0.001 0.000 0.206 83 Q C 0.210 176.246 176.000 0.059 0.000 0.878 83 Q CA -0.109 55.737 55.803 0.072 0.000 0.944 83 Q CB 0.185 28.956 28.738 0.054 0.000 1.100 83 Q HN 0.481 nan 8.270 nan 0.000 0.509 84 E N 0.972 121.209 120.200 0.062 0.000 2.390 84 E HA 0.156 4.505 4.350 -0.001 0.000 0.261 84 E C -0.407 176.225 176.600 0.052 0.000 1.076 84 E CA -0.516 55.912 56.400 0.047 0.000 0.905 84 E CB 0.736 30.461 29.700 0.042 0.000 0.984 84 E HN -0.115 nan 8.360 nan 0.000 0.427 85 R N 2.786 123.304 120.500 0.030 0.000 2.221 85 R HA 0.337 4.677 4.340 -0.001 0.000 0.327 85 R C -0.371 175.947 176.300 0.029 0.000 1.033 85 R CA -0.460 55.651 56.100 0.017 0.000 0.887 85 R CB 0.439 30.728 30.300 -0.018 0.000 1.057 85 R HN 0.557 nan 8.270 nan 0.000 0.455 86 L N 2.052 123.308 121.223 0.055 0.000 2.322 86 L HA 0.423 4.762 4.340 -0.001 0.000 0.279 86 L C 0.419 177.333 176.870 0.073 0.000 1.036 86 L CA -0.707 54.172 54.840 0.066 0.000 0.807 86 L CB 1.767 43.877 42.059 0.084 0.000 1.226 86 L HN 0.423 nan 8.230 nan 0.000 0.433 87 T N 2.898 117.485 114.554 0.055 0.000 2.799 87 T HA 0.269 4.618 4.350 -0.001 0.000 0.286 87 T C 0.138 174.889 174.700 0.085 0.000 0.973 87 T CA -0.342 61.790 62.100 0.054 0.000 1.035 87 T CB 1.211 70.094 68.868 0.024 0.000 0.932 87 T HN 0.512 nan 8.240 nan 0.000 0.469 88 M N 4.923 124.602 119.600 0.132 0.000 3.011 88 M HA 0.188 4.668 4.480 -0.001 0.000 0.292 88 M C 0.094 176.431 176.300 0.060 0.000 1.440 88 M CA -0.364 55.002 55.300 0.110 0.000 1.552 88 M CB -0.293 32.409 32.600 0.170 0.000 1.187 88 M HN 0.418 nan 8.290 nan 0.000 0.520 89 R N 3.761 124.283 120.500 0.036 0.000 2.543 89 R HA 0.144 4.483 4.340 -0.001 0.000 0.277 89 R C -1.800 174.508 176.300 0.013 0.000 1.074 89 R CA -1.398 54.715 56.100 0.022 0.000 1.076 89 R CB -0.054 30.254 30.300 0.015 0.000 0.993 89 R HN 0.405 nan 8.270 nan 0.000 0.459 90 P HA -0.268 nan 4.420 nan 0.000 0.218 90 P C 0.686 177.985 177.300 -0.001 0.000 1.154 90 P CA 1.608 64.711 63.100 0.004 0.000 0.872 90 P CB 0.025 31.728 31.700 0.005 0.000 0.790 91 D N -0.824 119.576 120.400 0.000 0.000 2.348 91 D HA -0.106 4.534 4.640 -0.001 0.000 0.216 91 D C 1.534 177.831 176.300 -0.005 0.000 0.970 91 D CA 0.846 54.844 54.000 -0.002 0.000 0.889 91 D CB -0.535 40.264 40.800 -0.001 0.000 0.912 91 D HN 0.261 nan 8.370 nan 0.000 0.524 92 L N 0.159 121.378 121.223 -0.005 0.000 2.554 92 L HA 0.261 4.600 4.340 -0.001 0.000 0.225 92 L C 1.173 178.029 176.870 -0.023 0.000 1.104 92 L CA -0.203 54.631 54.840 -0.011 0.000 0.866 92 L CB 0.204 42.260 42.059 -0.005 0.000 1.047 92 L HN -0.139 nan 8.230 nan 0.000 0.468 93 I N 1.169 121.724 120.570 -0.025 0.000 2.618 93 I HA 0.180 4.350 4.170 -0.001 0.000 0.284 93 I C 0.390 176.479 176.117 -0.048 0.000 1.146 93 I CA 0.136 61.408 61.300 -0.045 0.000 1.425 93 I CB 0.689 38.664 38.000 -0.042 0.000 1.383 93 I HN 0.032 nan 8.210 nan 0.000 0.562 94 A N 8.675 131.453 122.820 -0.068 0.000 2.515 94 A HA 0.826 5.146 4.320 -0.001 0.000 0.298 94 A C -2.598 174.938 177.584 -0.080 0.000 1.059 94 A CA -1.307 50.696 52.037 -0.057 0.000 0.698 94 A CB 1.660 20.633 19.000 -0.045 0.000 1.289 94 A HN 0.449 nan 8.150 nan 0.000 0.404 95 P HA 0.402 nan 4.420 nan 0.000 0.318 95 P C -0.277 177.000 177.300 -0.040 0.000 1.309 95 P CA 0.269 63.337 63.100 -0.052 0.000 0.736 95 P CB 0.308 31.998 31.700 -0.017 0.000 1.440 96 E N -2.758 117.435 120.200 -0.010 0.000 3.395 96 E HA -0.234 4.116 4.350 -0.001 0.000 0.254 96 E C 0.261 176.858 176.600 -0.005 0.000 1.446 96 E CA 1.255 57.660 56.400 0.009 0.000 2.083 96 E CB -2.177 27.533 29.700 0.016 0.000 2.051 96 E HN 0.733 nan 8.360 nan 0.000 0.502 97 A N 0.979 123.798 122.820 -0.001 0.000 2.540 97 A HA 0.462 4.782 4.320 -0.001 0.000 0.239 97 A C 0.803 178.365 177.584 -0.037 0.000 1.061 97 A CA 1.534 53.569 52.037 -0.004 0.000 0.758 97 A CB -0.026 18.972 19.000 -0.003 0.000 0.991 97 A HN 1.489 nan 8.150 nan 0.000 0.502 98 G N 0.223 109.005 108.800 -0.030 0.000 2.317 98 G HA2 0.397 4.357 3.960 -0.001 0.000 0.445 98 G HA3 0.397 4.357 3.960 -0.001 0.000 0.445 98 G C 0.098 174.961 174.900 -0.062 0.000 1.486 98 G CA 0.516 45.575 45.100 -0.069 0.000 0.991 98 G HN 1.707 nan 8.290 nan 0.000 0.660 99 T N -1.110 113.408 114.554 -0.060 0.000 2.990 99 T HA 0.246 4.596 4.350 -0.001 0.000 0.249 99 T C 2.407 177.049 174.700 -0.096 0.000 1.039 99 T CA 0.885 63.000 62.100 0.025 0.000 1.036 99 T CB -0.045 68.857 68.868 0.056 0.000 0.994 99 T HN 0.423 nan 8.240 nan 0.000 0.489 100 L N 1.780 122.878 121.223 -0.208 0.000 2.083 100 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 100 L C 3.157 179.884 176.870 -0.238 0.000 1.083 100 L CA 1.932 56.606 54.840 -0.277 0.000 0.752 100 L CB -0.696 41.159 42.059 -0.340 0.000 0.899 100 L HN 0.528 nan 8.230 nan 0.000 0.433 101 Q N -0.550 119.041 119.800 -0.349 0.000 2.297 101 Q HA -0.236 4.104 4.340 -0.001 0.000 0.208 101 Q C 1.449 177.223 176.000 -0.377 0.000 0.981 101 Q CA 1.738 57.307 55.803 -0.390 0.000 0.876 101 Q CB -0.450 27.983 28.738 -0.508 0.000 0.921 101 Q HN 0.487 nan 8.270 nan 0.000 0.446 102 Y N 0.913 121.203 120.300 -0.018 0.000 2.490 102 Y HA 0.191 4.742 4.550 0.001 0.000 0.281 102 Y C 0.826 176.735 175.900 0.015 0.000 1.174 102 Y CA -0.125 57.974 58.100 -0.002 0.000 1.295 102 Y CB 0.122 38.579 38.460 -0.005 0.000 1.062 102 Y HN 0.082 nan 8.280 nan 0.000 0.522 103 Q N 0.883 120.747 119.800 0.107 0.000 2.256 103 Q HA 0.172 4.511 4.340 -0.001 0.000 0.232 103 Q C 0.004 176.068 176.000 0.107 0.000 0.965 103 Q CA -0.567 55.313 55.803 0.128 0.000 0.908 103 Q CB 0.925 29.771 28.738 0.180 0.000 1.209 103 Q HN 0.234 nan 8.270 nan 0.000 0.489 104 K N 2.157 122.623 120.400 0.110 0.000 2.472 104 K HA 0.059 4.379 4.320 -0.001 0.000 0.280 104 K C -2.196 174.449 176.600 0.076 0.000 1.028 104 K CA -1.002 55.331 56.287 0.077 0.000 1.045 104 K CB -0.374 32.161 32.500 0.059 0.000 0.902 104 K HN 0.261 nan 8.250 nan 0.000 0.478 105 P HA -0.061 nan 4.420 nan 0.000 0.267 105 P C -0.392 176.933 177.300 0.042 0.000 1.200 105 P CA 0.164 63.291 63.100 0.045 0.000 0.772 105 P CB 0.418 32.135 31.700 0.028 0.000 0.855 106 N N -1.939 116.787 118.700 0.044 0.000 2.828 106 N HA -0.146 4.594 4.740 -0.001 0.000 0.248 106 N C -0.165 175.352 175.510 0.012 0.000 1.044 106 N CA 1.273 54.340 53.050 0.028 0.000 0.851 106 N CB -1.808 36.687 38.487 0.013 0.000 1.136 106 N HN 0.610 nan 8.380 nan 0.000 0.572 107 S N -0.077 115.642 115.700 0.033 0.000 2.600 107 S HA 0.429 4.899 4.470 -0.001 0.000 0.265 107 S C 0.271 174.761 174.600 -0.183 0.000 1.325 107 S CA -0.356 57.806 58.200 -0.063 0.000 1.002 107 S CB 1.902 65.098 63.200 -0.006 0.000 0.921 107 S HN 0.197 nan 8.310 nan 0.000 0.554 108 Q N 0.222 119.716 119.800 -0.511 0.000 2.413 108 Q HA 0.569 4.909 4.340 -0.001 0.000 0.276 108 Q C -1.789 173.600 176.000 -1.019 0.000 1.099 108 Q CA -0.669 54.839 55.803 -0.492 0.000 0.814 108 Q CB 1.883 30.494 28.738 -0.211 0.000 1.379 108 Q HN 0.787 nan 8.270 nan 0.000 0.436 109 Y N -0.656 119.645 120.300 0.001 0.000 2.504 109 Y HA 0.497 5.046 4.550 -0.002 0.000 0.344 109 Y C -0.249 175.655 175.900 0.006 0.000 1.023 109 Y CA -1.141 56.959 58.100 0.000 0.000 1.020 109 Y CB 1.784 40.237 38.460 -0.011 0.000 1.282 109 Y HN 0.769 nan 8.280 nan 0.000 0.454 110 A N 1.408 124.305 122.820 0.128 0.000 2.567 110 A HA 0.386 4.706 4.320 -0.001 0.000 0.240 110 A C 1.391 179.038 177.584 0.105 0.000 1.053 110 A CA 0.491 52.587 52.037 0.099 0.000 0.755 110 A CB -0.149 18.904 19.000 0.088 0.000 0.978 110 A HN 1.159 nan 8.150 nan 0.000 0.507 111 A N 2.475 125.364 122.820 0.115 0.000 1.892 111 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 111 A C 1.989 179.591 177.584 0.030 0.000 1.188 111 A CA 2.032 54.148 52.037 0.130 0.000 0.631 111 A CB -0.623 18.544 19.000 0.278 0.000 0.822 111 A HN 1.404 nan 8.150 nan 0.000 0.447 112 L N 0.094 121.397 121.223 0.133 0.000 2.046 112 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 112 L C 2.267 179.116 176.870 -0.036 0.000 1.077 112 L CA 2.724 57.609 54.840 0.075 0.000 0.747 112 L CB -0.797 41.377 42.059 0.193 0.000 0.896 112 L HN 0.630 nan 8.230 nan 0.000 0.432 113 E N -1.014 119.194 120.200 0.013 0.000 2.085 113 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 113 E C 2.017 178.577 176.600 -0.067 0.000 0.994 113 E CA 1.743 58.145 56.400 0.003 0.000 0.801 113 E CB -0.007 29.729 29.700 0.060 0.000 0.743 113 E HN 0.424 nan 8.360 nan 0.000 0.453 114 V N 1.080 120.937 119.914 -0.095 0.000 2.358 114 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 114 V C 2.459 178.405 176.094 -0.247 0.000 1.047 114 V CA 1.726 63.934 62.300 -0.153 0.000 1.035 114 V CB -0.760 30.998 31.823 -0.109 0.000 0.658 114 V HN 0.437 nan 8.190 nan 0.000 0.452 115 A N -0.364 122.199 122.820 -0.429 0.000 1.902 115 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 115 A C 2.192 179.609 177.584 -0.279 0.000 1.181 115 A CA 1.867 53.552 52.037 -0.587 0.000 0.623 115 A CB -0.463 17.733 19.000 -1.341 0.000 0.818 115 A HN 0.614 nan 8.150 nan 0.000 0.443 116 E N -0.628 119.472 120.200 -0.168 0.000 2.051 116 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 116 E C 1.847 178.407 176.600 -0.067 0.000 0.991 116 E CA 1.110 57.474 56.400 -0.059 0.000 0.799 116 E CB -0.284 29.409 29.700 -0.012 0.000 0.748 116 E HN 0.399 nan 8.360 nan 0.000 0.449 117 L N 0.871 122.041 121.223 -0.088 0.000 2.131 117 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 117 L C 2.401 179.221 176.870 -0.083 0.000 1.092 117 L CA 1.459 56.249 54.840 -0.084 0.000 0.759 117 L CB -0.779 41.215 42.059 -0.108 0.000 0.903 117 L HN 0.245 nan 8.230 nan 0.000 0.435 118 M N -1.678 117.862 119.600 -0.100 0.000 2.144 118 M HA -0.262 4.218 4.480 -0.001 0.000 0.260 118 M C 1.836 178.107 176.300 -0.049 0.000 1.067 118 M CA 1.829 57.081 55.300 -0.080 0.000 1.095 118 M CB 0.075 32.616 32.600 -0.099 0.000 1.365 118 M HN 0.131 nan 8.290 nan 0.000 0.406 119 I N -0.336 120.207 120.570 -0.045 0.000 2.556 119 I HA -0.116 4.054 4.170 -0.001 0.000 0.251 119 I C 2.605 178.690 176.117 -0.054 0.000 1.105 119 I CA 1.723 63.003 61.300 -0.033 0.000 1.436 119 I CB -1.557 36.439 38.000 -0.006 0.000 1.139 119 I HN 0.434 nan 8.210 nan 0.000 0.438 120 T N 0.500 115.025 114.554 -0.048 0.000 2.777 120 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 120 T C 1.566 176.239 174.700 -0.045 0.000 1.040 120 T CA 1.406 63.476 62.100 -0.050 0.000 1.141 120 T CB -0.568 68.281 68.868 -0.033 0.000 0.868 120 T HN 0.498 nan 8.240 nan 0.000 0.444 121 I N -3.162 117.385 120.570 -0.039 0.000 4.154 121 I HA 0.564 4.733 4.170 -0.001 0.000 0.334 121 I C 0.833 176.933 176.117 -0.028 0.000 1.371 121 I CA -0.334 60.949 61.300 -0.028 0.000 1.110 121 I CB 0.398 38.386 38.000 -0.019 0.000 1.085 121 I HN 0.190 nan 8.210 nan 0.000 0.398 122 S N 2.206 117.884 115.700 -0.035 0.000 3.672 122 S HA -0.194 4.275 4.470 -0.001 0.000 0.319 122 S C 0.280 174.860 174.600 -0.035 0.000 1.151 122 S CA 0.845 59.028 58.200 -0.029 0.000 0.911 122 S CB -1.782 61.407 63.200 -0.019 0.000 0.939 122 S HN 0.817 nan 8.310 nan 0.000 0.524 123 D N 1.231 121.600 120.400 -0.051 0.000 2.412 123 D HA 0.074 4.713 4.640 -0.001 0.000 0.257 123 D C 1.343 177.603 176.300 -0.066 0.000 1.217 123 D CA 0.089 54.048 54.000 -0.069 0.000 0.897 123 D CB 0.271 41.015 40.800 -0.094 0.000 1.132 123 D HN 0.440 nan 8.370 nan 0.000 0.493 124 N N 2.440 121.103 118.700 -0.061 0.000 2.216 124 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 124 N C 1.497 176.972 175.510 -0.058 0.000 1.017 124 N CA 0.852 53.873 53.050 -0.048 0.000 0.861 124 N CB -0.005 38.459 38.487 -0.037 0.000 0.986 124 N HN 0.432 nan 8.380 nan 0.000 0.428 125 T N 1.485 115.988 114.554 -0.085 0.000 2.708 125 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 125 T C 2.064 176.714 174.700 -0.083 0.000 1.037 125 T CA 1.427 63.474 62.100 -0.088 0.000 1.146 125 T CB -0.333 68.461 68.868 -0.124 0.000 0.865 125 T HN 0.317 nan 8.240 nan 0.000 0.435 126 A N 1.360 124.116 122.820 -0.106 0.000 1.917 126 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 126 A C 2.549 180.082 177.584 -0.084 0.000 1.182 126 A CA 2.303 54.273 52.037 -0.111 0.000 0.633 126 A CB -1.342 17.578 19.000 -0.133 0.000 0.819 126 A HN 0.509 nan 8.150 nan 0.000 0.448 127 T N 0.732 115.248 114.554 -0.064 0.000 2.708 127 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 127 T C 1.821 176.508 174.700 -0.021 0.000 1.037 127 T CA 1.474 63.552 62.100 -0.036 0.000 1.146 127 T CB -0.447 68.412 68.868 -0.016 0.000 0.865 127 T HN 0.514 nan 8.240 nan 0.000 0.435 128 N N 1.080 119.766 118.700 -0.023 0.000 2.166 128 N HA 0.020 4.760 4.740 -0.001 0.000 0.186 128 N C 1.860 177.364 175.510 -0.011 0.000 1.019 128 N CA 1.053 54.095 53.050 -0.013 0.000 0.856 128 N CB -0.387 38.090 38.487 -0.016 0.000 0.993 128 N HN 0.423 nan 8.380 nan 0.000 0.426 129 M N 0.094 119.682 119.600 -0.020 0.000 2.086 129 M HA -0.110 4.370 4.480 -0.001 0.000 0.261 129 M C 1.669 177.968 176.300 -0.001 0.000 1.067 129 M CA 1.138 56.433 55.300 -0.008 0.000 1.116 129 M CB -0.158 32.434 32.600 -0.012 0.000 1.348 129 M HN 0.036 nan 8.290 nan 0.000 0.407 130 I N 0.497 121.055 120.570 -0.020 0.000 2.179 130 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 130 I C 2.387 178.526 176.117 0.036 0.000 1.088 130 I CA 1.789 63.090 61.300 0.001 0.000 1.357 130 I CB -1.119 36.842 38.000 -0.065 0.000 1.051 130 I HN 0.321 nan 8.210 nan 0.000 0.409 131 I N 0.681 121.264 120.570 0.022 0.000 2.208 131 I HA -0.349 3.821 4.170 -0.001 0.000 0.245 131 I C 2.467 178.587 176.117 0.004 0.000 1.097 131 I CA 1.807 63.119 61.300 0.019 0.000 1.363 131 I CB -0.450 37.561 38.000 0.017 0.000 1.051 131 I HN 0.358 nan 8.210 nan 0.000 0.413 132 D N 0.820 121.223 120.400 0.005 0.000 2.117 132 D HA -0.245 4.395 4.640 -0.001 0.000 0.197 132 D C 2.256 178.560 176.300 0.008 0.000 0.987 132 D CA 1.235 55.236 54.000 0.002 0.000 0.829 132 D CB 0.123 40.925 40.800 0.003 0.000 0.961 132 D HN 0.085 nan 8.370 nan 0.000 0.460 133 R N 0.708 121.223 120.500 0.024 0.000 2.092 133 R HA 0.014 4.354 4.340 -0.001 0.000 0.231 133 R C 2.176 178.494 176.300 0.029 0.000 1.119 133 R CA 0.841 56.963 56.100 0.036 0.000 0.970 133 R CB -0.747 29.594 30.300 0.068 0.000 0.864 133 R HN 0.243 nan 8.270 nan 0.000 0.440 134 L N -0.521 120.721 121.223 0.032 0.000 2.650 134 L HA 0.246 4.586 4.340 -0.001 0.000 0.235 134 L C 0.925 177.777 176.870 -0.030 0.000 1.149 134 L CA 0.567 55.412 54.840 0.010 0.000 0.887 134 L CB -0.065 42.012 42.059 0.030 0.000 1.021 134 L HN 0.608 nan 8.230 nan 0.000 0.441 135 G N -0.843 107.940 108.800 -0.028 0.000 2.163 135 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.213 135 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.213 135 G C 0.546 175.414 174.900 -0.054 0.000 0.991 135 G CA -0.222 44.852 45.100 -0.043 0.000 0.653 135 G HN 0.840 nan 8.290 nan 0.000 0.518 136 G N -1.433 107.337 108.800 -0.050 0.000 2.712 136 G HA2 0.384 4.344 3.960 -0.001 0.000 0.683 136 G HA3 0.384 4.344 3.960 -0.001 0.000 0.683 136 G C 1.042 175.891 174.900 -0.085 0.000 1.320 136 G CA 0.826 45.894 45.100 -0.053 0.000 0.847 136 G HN 1.848 nan 8.290 nan 0.000 0.553 137 A N -0.176 122.602 122.820 -0.070 0.000 1.902 137 A HA 0.284 4.603 4.320 -0.001 0.000 0.217 137 A C 2.995 180.497 177.584 -0.138 0.000 1.181 137 A CA 3.637 55.622 52.037 -0.086 0.000 0.623 137 A CB -1.002 17.975 19.000 -0.038 0.000 0.818 137 A HN 2.516 nan 8.150 nan 0.000 0.443 138 A N -0.320 122.433 122.820 -0.112 0.000 1.877 138 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 138 A C 1.973 179.445 177.584 -0.186 0.000 1.186 138 A CA 2.132 54.094 52.037 -0.126 0.000 0.620 138 A CB -0.616 18.331 19.000 -0.089 0.000 0.822 138 A HN 0.595 nan 8.150 nan 0.000 0.443 139 E N 0.031 120.125 120.200 -0.176 0.000 2.070 139 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 139 E C 1.892 178.292 176.600 -0.334 0.000 1.004 139 E CA 1.556 57.833 56.400 -0.204 0.000 0.805 139 E CB -0.337 29.272 29.700 -0.152 0.000 0.744 139 E HN 0.606 nan 8.360 nan 0.000 0.451 140 L N 0.512 121.489 121.223 -0.409 0.000 2.046 140 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 140 L C 2.190 178.340 176.870 -1.200 0.000 1.077 140 L CA 1.100 55.474 54.840 -0.776 0.000 0.747 140 L CB -0.631 41.035 42.059 -0.654 0.000 0.896 140 L HN 0.209 nan 8.230 nan 0.000 0.432 141 N N -0.013 118.255 118.700 -0.721 0.000 2.149 141 N HA -0.243 4.496 4.740 -0.001 0.000 0.188 141 N C 1.826 177.118 175.510 -0.363 0.000 1.019 141 N CA 1.267 54.035 53.050 -0.469 0.000 0.857 141 N CB -0.306 38.073 38.487 -0.181 0.000 0.997 141 N HN 0.339 nan 8.380 nan 0.000 0.426 142 Q N 1.359 120.950 119.800 -0.348 0.000 2.050 142 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 142 Q C 1.823 177.606 176.000 -0.362 0.000 0.980 142 Q CA 1.628 57.269 55.803 -0.270 0.000 0.840 142 Q CB -0.354 28.251 28.738 -0.221 0.000 0.898 142 Q HN 0.419 nan 8.270 nan 0.000 0.424 143 Q N -0.879 118.594 119.800 -0.545 0.000 2.096 143 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 143 Q C 1.869 177.281 176.000 -0.980 0.000 0.982 143 Q CA 1.584 56.913 55.803 -0.791 0.000 0.850 143 Q CB -0.245 27.982 28.738 -0.851 0.000 0.901 143 Q HN 0.392 nan 8.270 nan 0.000 0.422 144 F N 0.947 120.464 119.950 -0.722 0.000 2.126 144 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 144 F C 2.480 178.146 175.800 -0.224 0.000 1.096 144 F CA 1.182 58.925 58.000 -0.429 0.000 1.255 144 F CB -1.054 37.838 39.000 -0.181 0.000 0.997 144 F HN 0.074 nan 8.300 nan 0.000 0.479 145 Q N 0.520 120.305 119.800 -0.025 0.000 2.096 145 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 145 Q C 2.092 178.073 176.000 -0.031 0.000 0.982 145 Q CA 1.778 57.570 55.803 -0.018 0.000 0.850 145 Q CB -0.403 28.306 28.738 -0.049 0.000 0.901 145 Q HN 0.483 nan 8.270 nan 0.000 0.422 146 E N -1.322 118.800 120.200 -0.130 0.000 2.118 146 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 146 E C 1.213 177.868 176.600 0.091 0.000 0.992 146 E CA 0.955 57.309 56.400 -0.076 0.000 0.804 146 E CB -0.195 29.404 29.700 -0.169 0.000 0.741 146 E HN 0.491 nan 8.360 nan 0.000 0.458 147 W N -0.014 121.311 121.300 0.042 0.000 2.961 147 W HA 0.176 4.836 4.660 0.000 0.000 0.240 147 W C 1.308 177.832 176.519 0.008 0.000 1.305 147 W CA 1.047 58.408 57.345 0.027 0.000 1.465 147 W CB -0.435 29.046 29.460 0.033 0.000 1.135 147 W HN 0.229 nan 8.180 nan 0.000 0.688 148 G N 0.179 109.095 108.800 0.194 0.000 2.141 148 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.231 148 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.231 148 G C 0.071 175.021 174.900 0.084 0.000 0.984 148 G CA -0.326 44.837 45.100 0.105 0.000 0.660 148 G HN 0.168 nan 8.290 nan 0.000 0.525 149 L N 1.111 122.404 121.223 0.118 0.000 2.395 149 L HA 0.281 4.621 4.340 -0.001 0.000 0.268 149 L C 1.627 178.533 176.870 0.059 0.000 1.223 149 L CA -0.325 54.561 54.840 0.077 0.000 1.093 149 L CB 0.075 42.184 42.059 0.083 0.000 1.349 149 L HN 0.270 nan 8.230 nan 0.000 0.427 150 E N 1.134 121.355 120.200 0.035 0.000 2.160 150 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 150 E C 0.726 177.346 176.600 0.034 0.000 0.991 150 E CA 1.081 57.498 56.400 0.028 0.000 0.810 150 E CB 0.181 29.889 29.700 0.014 0.000 0.742 150 E HN 0.622 nan 8.360 nan 0.000 0.466 151 N N 0.101 118.822 118.700 0.036 0.000 2.291 151 N HA 0.054 4.793 4.740 -0.001 0.000 0.244 151 N C -0.980 174.560 175.510 0.051 0.000 1.216 151 N CA 0.173 53.248 53.050 0.042 0.000 0.879 151 N CB 1.549 40.062 38.487 0.043 0.000 1.167 151 N HN -0.107 nan 8.380 nan 0.000 0.515 152 T N 1.213 115.797 114.554 0.050 0.000 2.753 152 T HA 0.455 4.805 4.350 -0.001 0.000 0.297 152 T C -0.049 174.749 174.700 0.165 0.000 0.981 152 T CA -0.263 61.855 62.100 0.030 0.000 0.956 152 T CB 1.539 70.329 68.868 -0.130 0.000 0.936 152 T HN -0.241 nan 8.240 nan 0.000 0.463 153 V N 4.956 124.962 119.914 0.153 0.000 2.668 153 V HA 0.433 4.553 4.120 -0.001 0.000 0.304 153 V C -0.357 175.825 176.094 0.146 0.000 1.071 153 V CA -0.929 61.471 62.300 0.167 0.000 0.894 153 V CB 1.996 33.872 31.823 0.088 0.000 1.008 153 V HN 0.809 nan 8.190 nan 0.000 0.425 154 I N 4.426 125.090 120.570 0.157 0.000 2.312 154 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 154 I C 0.864 177.012 176.117 0.051 0.000 1.031 154 I CA -0.031 61.333 61.300 0.107 0.000 1.293 154 I CB 0.895 38.962 38.000 0.112 0.000 1.403 154 I HN 0.610 nan 8.210 nan 0.000 0.484 155 N N 4.352 123.078 118.700 0.044 0.000 2.407 155 N HA 0.162 4.902 4.740 -0.001 0.000 0.182 155 N C -0.075 175.447 175.510 0.020 0.000 1.079 155 N CA 0.409 53.475 53.050 0.026 0.000 0.882 155 N CB 0.423 38.926 38.487 0.026 0.000 1.106 155 N HN 0.550 nan 8.380 nan 0.000 0.461 156 N N 0.210 118.925 118.700 0.026 0.000 2.396 156 N HA 0.330 5.069 4.740 -0.001 0.000 0.275 156 N C -2.801 172.722 175.510 0.022 0.000 1.218 156 N CA -0.911 52.151 53.050 0.020 0.000 0.812 156 N CB 2.907 41.407 38.487 0.021 0.000 1.592 156 N HN -0.117 nan 8.380 nan 0.000 0.480 157 P HA 0.091 nan 4.420 nan 0.000 0.271 157 P C -0.378 176.931 177.300 0.014 0.000 1.233 157 P CA -0.032 63.075 63.100 0.012 0.000 0.789 157 P CB 0.985 32.688 31.700 0.004 0.000 0.951 158 E N 1.522 121.729 120.200 0.011 0.000 2.349 158 E HA 0.118 4.468 4.350 -0.001 0.000 0.262 158 E C -1.453 175.148 176.600 0.002 0.000 1.088 158 E CA -1.715 54.690 56.400 0.010 0.000 0.899 158 E CB -0.031 29.673 29.700 0.005 0.000 1.044 158 E HN 0.356 nan 8.360 nan 0.000 0.420 159 P HA -0.085 nan 4.420 nan 0.000 0.233 159 P C -0.140 177.175 177.300 0.024 0.000 1.167 159 P CA 0.539 63.647 63.100 0.013 0.000 0.770 159 P CB 0.161 31.870 31.700 0.015 0.000 0.837 160 D N -1.015 119.400 120.400 0.025 0.000 2.735 160 D HA -0.170 4.469 4.640 -0.001 0.000 0.235 160 D C 0.872 177.196 176.300 0.041 0.000 1.175 160 D CA 0.283 54.303 54.000 0.032 0.000 0.683 160 D CB -0.992 39.828 40.800 0.034 0.000 1.008 160 D HN -0.077 nan 8.370 nan 0.000 0.416 161 M N 0.166 119.793 119.600 0.046 0.000 2.460 161 M HA -0.057 4.423 4.480 -0.001 0.000 0.263 161 M C 1.896 178.239 176.300 0.072 0.000 1.071 161 M CA 1.117 56.456 55.300 0.065 0.000 1.096 161 M CB -0.381 32.265 32.600 0.077 0.000 1.408 161 M HN 0.261 nan 8.290 nan 0.000 0.463 162 K N -0.242 120.192 120.400 0.056 0.000 2.366 162 K HA 0.094 4.414 4.320 -0.001 0.000 0.198 162 K C 0.957 177.588 176.600 0.051 0.000 1.044 162 K CA 0.718 57.037 56.287 0.053 0.000 0.973 162 K CB -0.011 32.513 32.500 0.039 0.000 0.767 162 K HN 0.516 nan 8.250 nan 0.000 0.475 163 G N 1.957 110.787 108.800 0.050 0.000 2.171 163 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.238 163 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.238 163 G C 0.725 175.653 174.900 0.046 0.000 1.039 163 G CA 0.623 45.754 45.100 0.051 0.000 0.759 163 G HN 0.394 nan 8.290 nan 0.000 0.501 164 T N -2.405 112.173 114.554 0.041 0.000 2.985 164 T HA 0.054 4.404 4.350 -0.001 0.000 0.266 164 T C 1.019 175.745 174.700 0.042 0.000 1.076 164 T CA 0.960 63.082 62.100 0.035 0.000 1.135 164 T CB 0.069 68.954 68.868 0.029 0.000 0.890 164 T HN 0.312 nan 8.240 nan 0.000 0.480 165 N N 2.409 121.139 118.700 0.049 0.000 2.497 165 N HA 0.287 5.027 4.740 -0.001 0.000 0.268 165 N C -0.386 175.164 175.510 0.065 0.000 1.171 165 N CA 0.255 53.341 53.050 0.060 0.000 0.948 165 N CB 1.252 39.777 38.487 0.063 0.000 1.069 165 N HN 0.361 nan 8.380 nan 0.000 0.460 166 T N 0.029 114.624 114.554 0.069 0.000 2.918 166 T HA 0.644 4.994 4.350 -0.001 0.000 0.286 166 T C -0.227 174.516 174.700 0.070 0.000 1.026 166 T CA -0.320 61.825 62.100 0.074 0.000 1.031 166 T CB 1.222 70.126 68.868 0.060 0.000 1.046 166 T HN 0.467 nan 8.240 nan 0.000 0.479 167 T N 0.792 115.402 114.554 0.094 0.000 2.648 167 T HA 0.698 5.047 4.350 -0.001 0.000 0.304 167 T C -1.544 173.239 174.700 0.139 0.000 1.312 167 T CA -0.207 61.938 62.100 0.074 0.000 1.023 167 T CB 1.089 69.975 68.868 0.030 0.000 1.612 167 T HN 0.993 nan 8.240 nan 0.000 0.487 168 S N 0.264 116.029 115.700 0.108 0.000 2.595 168 S HA 0.662 5.132 4.470 -0.001 0.000 0.281 168 S C -2.483 172.161 174.600 0.073 0.000 1.117 168 S CA -1.195 57.097 58.200 0.153 0.000 0.873 168 S CB 1.719 64.994 63.200 0.124 0.000 1.108 168 S HN 0.446 nan 8.310 nan 0.000 0.477 169 P HA -0.061 nan 4.420 nan 0.000 0.216 169 P C 1.621 178.957 177.300 0.060 0.000 1.153 169 P CA 1.035 64.154 63.100 0.032 0.000 0.848 169 P CB 0.018 31.744 31.700 0.043 0.000 0.787 170 R N 0.360 120.867 120.500 0.011 0.000 2.083 170 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 170 R C 1.730 177.967 176.300 -0.104 0.000 1.137 170 R CA 2.039 58.032 56.100 -0.179 0.000 0.951 170 R CB -1.474 28.657 30.300 -0.282 0.000 0.851 170 R HN 0.030 nan 8.270 nan 0.000 0.434 171 D N 0.215 120.592 120.400 -0.038 0.000 2.106 171 D HA -0.182 4.458 4.640 -0.001 0.000 0.191 171 D C 1.947 178.257 176.300 0.016 0.000 0.997 171 D CA 1.846 55.837 54.000 -0.015 0.000 0.834 171 D CB -0.306 40.490 40.800 -0.007 0.000 0.956 171 D HN 0.263 nan 8.370 nan 0.000 0.448 172 L N 0.421 121.674 121.223 0.050 0.000 2.017 172 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 172 L C 2.533 179.525 176.870 0.203 0.000 1.073 172 L CA 1.353 56.281 54.840 0.147 0.000 0.745 172 L CB -0.488 41.654 42.059 0.139 0.000 0.894 172 L HN -0.009 nan 8.230 nan 0.000 0.432 173 A N -0.587 122.315 122.820 0.137 0.000 1.902 173 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 173 A C 2.365 180.046 177.584 0.162 0.000 1.181 173 A CA 2.266 54.406 52.037 0.172 0.000 0.623 173 A CB -0.872 18.314 19.000 0.311 0.000 0.818 173 A HN 0.398 nan 8.150 nan 0.000 0.443 174 T N 0.038 114.639 114.554 0.078 0.000 2.777 174 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 174 T C 1.832 176.558 174.700 0.044 0.000 1.040 174 T CA 1.394 63.508 62.100 0.025 0.000 1.141 174 T CB -0.333 68.497 68.868 -0.062 0.000 0.868 174 T HN 0.309 nan 8.240 nan 0.000 0.444 175 L N 0.962 122.218 121.223 0.055 0.000 2.017 175 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 175 L C 2.337 179.287 176.870 0.133 0.000 1.073 175 L CA 1.808 56.650 54.840 0.003 0.000 0.745 175 L CB -0.714 41.257 42.059 -0.147 0.000 0.894 175 L HN 0.156 nan 8.230 nan 0.000 0.432 176 M N -1.116 118.677 119.600 0.321 0.000 2.159 176 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 176 M C 1.979 178.354 176.300 0.125 0.000 1.063 176 M CA 1.688 57.150 55.300 0.271 0.000 1.110 176 M CB -0.738 31.929 32.600 0.112 0.000 1.374 176 M HN 0.360 nan 8.290 nan 0.000 0.411 177 L N 0.254 121.547 121.223 0.117 0.000 1.989 177 L HA -0.229 4.111 4.340 -0.001 0.000 0.211 177 L C 2.063 178.967 176.870 0.056 0.000 1.071 177 L CA 2.053 56.956 54.840 0.104 0.000 0.749 177 L CB -0.932 41.194 42.059 0.111 0.000 0.890 177 L HN 0.322 nan 8.230 nan 0.000 0.431 178 K N -0.747 119.667 120.400 0.023 0.000 2.009 178 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 178 K C 2.035 178.616 176.600 -0.032 0.000 1.049 178 K CA 1.660 57.935 56.287 -0.020 0.000 0.929 178 K CB -0.343 32.115 32.500 -0.070 0.000 0.714 178 K HN 0.254 nan 8.250 nan 0.000 0.440 179 I N 0.958 121.512 120.570 -0.027 0.000 2.163 179 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 179 I C 2.539 178.652 176.117 -0.007 0.000 1.085 179 I CA 1.736 63.023 61.300 -0.021 0.000 1.347 179 I CB -1.869 36.159 38.000 0.046 0.000 1.044 179 I HN 0.308 nan 8.210 nan 0.000 0.408 180 G N 0.175 108.983 108.800 0.014 0.000 2.450 180 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.220 180 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.220 180 G C 1.443 176.346 174.900 0.006 0.000 1.130 180 G CA 0.322 45.426 45.100 0.006 0.000 0.760 180 G HN 0.371 nan 8.290 nan 0.000 0.557 181 Q N -0.162 119.646 119.800 0.012 0.000 2.403 181 Q HA 0.169 4.508 4.340 -0.001 0.000 0.203 181 Q C 1.705 177.703 176.000 -0.004 0.000 0.932 181 Q CA 0.634 56.444 55.803 0.012 0.000 0.945 181 Q CB 0.374 29.128 28.738 0.026 0.000 1.045 181 Q HN 0.582 nan 8.270 nan 0.000 0.511 182 G N 1.149 109.939 108.800 -0.017 0.000 2.132 182 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.234 182 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.234 182 G C -0.119 174.762 174.900 -0.031 0.000 0.989 182 G CA 0.079 45.163 45.100 -0.025 0.000 0.676 182 G HN 0.374 nan 8.290 nan 0.000 0.522 183 E N -0.925 119.251 120.200 -0.040 0.000 2.314 183 E HA 0.711 5.061 4.350 -0.001 0.000 0.262 183 E C 1.652 178.194 176.600 -0.096 0.000 1.093 183 E CA -0.271 56.097 56.400 -0.053 0.000 0.908 183 E CB 0.997 30.666 29.700 -0.051 0.000 1.091 183 E HN 0.340 nan 8.360 nan 0.000 0.425 184 I N -1.969 118.545 120.570 -0.092 0.000 4.519 184 I HA -0.411 3.759 4.170 -0.001 0.000 0.056 184 I C 0.169 176.245 176.117 -0.068 0.000 0.610 184 I CA 1.218 62.439 61.300 -0.132 0.000 0.951 184 I CB -1.004 36.753 38.000 -0.405 0.000 0.858 184 I HN 0.417 nan 8.210 nan 0.000 0.164 185 L N 1.715 122.892 121.223 -0.077 0.000 2.344 185 L HA 0.449 4.789 4.340 -0.001 0.000 0.272 185 L C 0.842 177.693 176.870 -0.032 0.000 1.035 185 L CA -0.324 54.495 54.840 -0.035 0.000 0.807 185 L CB 1.660 43.689 42.059 -0.050 0.000 1.237 185 L HN 0.406 nan 8.230 nan 0.000 0.442 186 S N 1.071 116.760 115.700 -0.019 0.000 2.576 186 S HA 0.134 4.604 4.470 -0.001 0.000 0.272 186 S C -1.912 172.660 174.600 -0.047 0.000 1.352 186 S CA -0.887 57.298 58.200 -0.024 0.000 1.021 186 S CB 0.671 63.864 63.200 -0.012 0.000 0.887 186 S HN 0.432 nan 8.310 nan 0.000 0.542 187 P HA -0.119 nan 4.420 nan 0.000 0.216 187 P C 1.656 178.914 177.300 -0.069 0.000 1.153 187 P CA 1.116 64.187 63.100 -0.048 0.000 0.858 187 P CB 0.070 31.751 31.700 -0.032 0.000 0.789 188 R N -0.757 119.706 120.500 -0.061 0.000 2.075 188 R HA 0.016 4.356 4.340 -0.001 0.000 0.232 188 R C 2.377 178.587 176.300 -0.149 0.000 1.126 188 R CA 1.287 57.343 56.100 -0.073 0.000 0.963 188 R CB -1.563 28.715 30.300 -0.036 0.000 0.858 188 R HN 0.212 nan 8.270 nan 0.000 0.435 189 S N 0.670 116.268 115.700 -0.171 0.000 2.371 189 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 189 S C 1.904 176.212 174.600 -0.487 0.000 1.029 189 S CA 0.904 58.873 58.200 -0.386 0.000 0.978 189 S CB -0.091 63.019 63.200 -0.150 0.000 0.833 189 S HN 0.318 nan 8.310 nan 0.000 0.466 190 R N 1.230 121.583 120.500 -0.245 0.000 2.096 190 R HA -0.178 4.162 4.340 -0.001 0.000 0.240 190 R C 1.326 177.513 176.300 -0.189 0.000 1.139 190 R CA 2.137 58.127 56.100 -0.182 0.000 0.952 190 R CB -0.411 29.827 30.300 -0.103 0.000 0.854 190 R HN 0.241 nan 8.270 nan 0.000 0.436 191 D N -0.325 119.974 120.400 -0.167 0.000 2.144 191 D HA -0.088 4.552 4.640 -0.001 0.000 0.200 191 D C 2.070 178.282 176.300 -0.147 0.000 0.978 191 D CA 0.917 54.842 54.000 -0.125 0.000 0.833 191 D CB -0.125 40.623 40.800 -0.088 0.000 0.961 191 D HN 0.257 nan 8.370 nan 0.000 0.470 192 R N 0.130 120.489 120.500 -0.235 0.000 2.083 192 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 192 R C 2.418 178.588 176.300 -0.218 0.000 1.137 192 R CA 0.689 56.646 56.100 -0.239 0.000 0.951 192 R CB -0.574 29.489 30.300 -0.396 0.000 0.851 192 R HN 0.235 nan 8.270 nan 0.000 0.434 193 L N 1.025 122.020 121.223 -0.380 0.000 2.017 193 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 193 L C 2.140 178.996 176.870 -0.023 0.000 1.073 193 L CA 1.440 56.219 54.840 -0.102 0.000 0.745 193 L CB -0.191 41.828 42.059 -0.066 0.000 0.894 193 L HN 0.147 nan 8.230 nan 0.000 0.432 194 L N -0.087 121.096 121.223 -0.067 0.000 2.046 194 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 194 L C 2.317 179.160 176.870 -0.045 0.000 1.077 194 L CA 1.522 56.328 54.840 -0.056 0.000 0.747 194 L CB -0.816 41.206 42.059 -0.061 0.000 0.896 194 L HN 0.429 nan 8.230 nan 0.000 0.432 195 D N 0.758 121.134 120.400 -0.040 0.000 2.104 195 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 195 D C 2.109 178.404 176.300 -0.008 0.000 0.994 195 D CA 1.619 55.606 54.000 -0.022 0.000 0.830 195 D CB -0.069 40.721 40.800 -0.016 0.000 0.959 195 D HN 0.275 nan 8.370 nan 0.000 0.452 196 I N -0.190 120.388 120.570 0.014 0.000 2.208 196 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 196 I C 2.388 178.495 176.117 -0.017 0.000 1.097 196 I CA 0.974 62.290 61.300 0.027 0.000 1.363 196 I CB -0.244 37.813 38.000 0.095 0.000 1.051 196 I HN 0.136 nan 8.210 nan 0.000 0.413 197 M N -0.444 119.133 119.600 -0.037 0.000 2.619 197 M HA -0.049 4.430 4.480 -0.001 0.000 0.251 197 M C 1.751 177.980 176.300 -0.119 0.000 1.106 197 M CA 0.995 56.228 55.300 -0.110 0.000 1.086 197 M CB -0.134 32.381 32.600 -0.142 0.000 1.465 197 M HN 0.128 nan 8.290 nan 0.000 0.506 198 R N -0.194 120.270 120.500 -0.060 0.000 2.317 198 R HA 0.124 4.464 4.340 -0.001 0.000 0.208 198 R C 0.886 177.174 176.300 -0.020 0.000 0.914 198 R CA 0.250 56.335 56.100 -0.026 0.000 1.060 198 R CB 0.349 30.640 30.300 -0.016 0.000 1.015 198 R HN 0.311 nan 8.270 nan 0.000 0.498 199 R N 0.821 121.299 120.500 -0.037 0.000 2.652 199 R HA 0.069 4.409 4.340 -0.001 0.000 0.372 199 R C 0.096 176.372 176.300 -0.041 0.000 1.104 199 R CA -0.048 56.037 56.100 -0.025 0.000 1.072 199 R CB 1.029 31.321 30.300 -0.013 0.000 1.367 199 R HN 0.077 nan 8.270 nan 0.000 0.577 200 T N -1.991 112.514 114.554 -0.081 0.000 2.898 200 T HA 0.085 4.435 4.350 -0.001 0.000 0.301 200 T C 1.423 176.101 174.700 -0.037 0.000 1.049 200 T CA -0.558 61.484 62.100 -0.096 0.000 1.095 200 T CB 1.628 70.362 68.868 -0.225 0.000 0.976 200 T HN 0.017 nan 8.240 nan 0.000 0.539 201 V N -1.021 118.878 119.914 -0.025 0.000 3.647 201 V HA 0.326 4.446 4.120 -0.001 0.000 0.279 201 V C 0.644 176.747 176.094 0.015 0.000 1.314 201 V CA 0.058 62.357 62.300 -0.001 0.000 1.125 201 V CB -0.650 31.172 31.823 -0.003 0.000 0.907 201 V HN 0.923 nan 8.190 nan 0.000 0.434 202 T N 3.085 117.654 114.554 0.025 0.000 2.893 202 T HA 0.464 4.814 4.350 -0.001 0.000 0.324 202 T C 0.092 174.872 174.700 0.133 0.000 1.082 202 T CA -0.205 61.928 62.100 0.054 0.000 0.983 202 T CB 0.278 69.169 68.868 0.039 0.000 1.005 202 T HN 0.418 nan 8.240 nan 0.000 0.475 203 N N 1.362 120.116 118.700 0.089 0.000 2.365 203 N HA 0.076 4.816 4.740 -0.001 0.000 0.257 203 N C 0.878 176.381 175.510 -0.013 0.000 1.287 203 N CA -0.130 52.958 53.050 0.064 0.000 0.882 203 N CB 1.236 39.759 38.487 0.060 0.000 1.250 203 N HN 0.345 nan 8.380 nan 0.000 0.507 204 T N 0.356 114.911 114.554 0.002 0.000 3.100 204 T HA 0.279 4.628 4.350 -0.001 0.000 0.253 204 T C 1.564 176.247 174.700 -0.027 0.000 1.118 204 T CA 0.520 62.612 62.100 -0.013 0.000 1.058 204 T CB 0.451 69.319 68.868 0.000 0.000 0.953 204 T HN 0.144 nan 8.240 nan 0.000 0.515 205 L N -0.766 120.433 121.223 -0.040 0.000 2.838 205 L HA 0.387 4.727 4.340 -0.001 0.000 0.184 205 L C 2.016 178.842 176.870 -0.074 0.000 1.336 205 L CA -0.171 54.644 54.840 -0.043 0.000 2.330 205 L CB -0.595 41.451 42.059 -0.023 0.000 2.220 205 L HN 0.007 nan 8.230 nan 0.000 1.026 206 L N 0.438 121.592 121.223 -0.115 0.000 2.042 206 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 206 L C -0.461 176.322 176.870 -0.145 0.000 1.076 206 L CA 1.627 56.403 54.840 -0.107 0.000 0.749 206 L CB -1.611 40.365 42.059 -0.139 0.000 0.893 206 L HN 0.298 nan 8.230 nan 0.000 0.432 207 P HA -0.142 nan 4.420 nan 0.000 0.220 207 P C 1.296 178.511 177.300 -0.141 0.000 1.148 207 P CA 1.497 64.471 63.100 -0.211 0.000 0.803 207 P CB -0.028 31.529 31.700 -0.238 0.000 0.782 208 A N -0.306 122.447 122.820 -0.110 0.000 2.121 208 A HA 0.034 4.354 4.320 -0.001 0.000 0.218 208 A C 2.152 179.683 177.584 -0.088 0.000 1.154 208 A CA 1.659 53.646 52.037 -0.084 0.000 0.679 208 A CB -1.459 17.507 19.000 -0.058 0.000 0.795 208 A HN 0.314 nan 8.150 nan 0.000 0.458 209 G N -1.097 107.650 108.800 -0.088 0.000 3.126 209 G HA2 0.425 4.384 3.960 -0.001 0.000 0.224 209 G HA3 0.425 4.384 3.960 -0.001 0.000 0.224 209 G C 0.348 175.140 174.900 -0.181 0.000 1.142 209 G CA -0.326 44.722 45.100 -0.086 0.000 0.759 209 G HN 0.350 nan 8.290 nan 0.000 0.550 210 L N 0.932 121.983 121.223 -0.286 0.000 2.399 210 L HA 0.580 4.919 4.340 -0.001 0.000 0.266 210 L C 1.230 177.672 176.870 -0.713 0.000 1.114 210 L CA -0.915 53.520 54.840 -0.676 0.000 0.804 210 L CB 1.166 42.968 42.059 -0.429 0.000 1.146 210 L HN 0.090 nan 8.230 nan 0.000 0.451 211 G N 0.667 108.714 108.800 -1.255 0.000 2.616 211 G HA2 0.156 4.116 3.960 -0.001 0.000 0.268 211 G HA3 0.156 4.116 3.960 -0.001 0.000 0.268 211 G C -0.476 174.299 174.900 -0.208 0.000 1.213 211 G CA -0.590 44.226 45.100 -0.473 0.000 0.926 211 G HN 0.563 nan 8.290 nan 0.000 0.523 212 K N -0.285 120.078 120.400 -0.062 0.000 2.451 212 K HA 0.336 4.656 4.320 -0.001 0.000 0.280 212 K C 1.248 177.857 176.600 0.015 0.000 1.020 212 K CA 1.184 57.456 56.287 -0.026 0.000 1.008 212 K CB 0.290 32.786 32.500 -0.006 0.000 0.917 212 K HN 1.016 nan 8.250 nan 0.000 0.478 213 G N 1.841 110.644 108.800 0.005 0.000 2.195 213 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.246 213 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.246 213 G C 0.118 175.044 174.900 0.043 0.000 0.984 213 G CA 0.097 45.212 45.100 0.025 0.000 0.633 213 G HN 0.868 nan 8.290 nan 0.000 0.525 214 A N 0.458 123.306 122.820 0.047 0.000 2.407 214 A HA 0.720 5.039 4.320 -0.001 0.000 0.248 214 A C 0.839 178.431 177.584 0.014 0.000 1.082 214 A CA 1.317 53.401 52.037 0.078 0.000 0.785 214 A CB 0.350 19.408 19.000 0.098 0.000 1.020 214 A HN 1.833 nan 8.150 nan 0.000 0.489 215 T N -0.468 114.092 114.554 0.010 0.000 2.932 215 T HA 0.696 5.045 4.350 -0.001 0.000 0.289 215 T C -0.436 174.239 174.700 -0.041 0.000 1.039 215 T CA -0.600 61.490 62.100 -0.016 0.000 1.024 215 T CB 1.213 70.073 68.868 -0.013 0.000 1.090 215 T HN 0.956 nan 8.240 nan 0.000 0.496 216 I N 1.192 121.741 120.570 -0.035 0.000 2.610 216 I HA 0.619 4.788 4.170 -0.001 0.000 0.289 216 I C -1.048 175.090 176.117 0.034 0.000 1.163 216 I CA -1.104 60.169 61.300 -0.045 0.000 1.044 216 I CB 1.552 39.488 38.000 -0.107 0.000 1.251 216 I HN 1.046 nan 8.210 nan 0.000 0.424 217 A N 6.388 129.198 122.820 -0.017 0.000 2.260 217 A HA 0.740 5.059 4.320 -0.001 0.000 0.308 217 A C -0.822 176.730 177.584 -0.054 0.000 1.254 217 A CA 0.052 52.063 52.037 -0.044 0.000 0.874 217 A CB -0.067 18.871 19.000 -0.104 0.000 1.153 217 A HN 0.990 nan 8.150 nan 0.000 0.527 218 H N -0.258 118.688 119.070 -0.206 0.000 2.948 218 H HA 0.846 5.402 4.556 -0.000 0.000 0.315 218 H C -1.201 174.014 175.328 -0.187 0.000 1.360 218 H CA -1.036 54.869 56.048 -0.239 0.000 1.125 218 H CB 1.219 30.881 29.762 -0.167 0.000 1.844 218 H HN 0.429 nan 8.280 nan 0.000 0.529 219 K N 1.035 121.281 120.400 -0.255 0.000 2.581 219 K HA 0.352 4.672 4.320 -0.001 0.000 0.249 219 K C -1.101 175.489 176.600 -0.018 0.000 0.966 219 K CA -0.019 56.149 56.287 -0.198 0.000 0.811 219 K CB 1.752 34.199 32.500 -0.089 0.000 1.223 219 K HN 0.976 nan 8.250 nan 0.000 0.438 220 T N -0.088 114.466 114.554 0.000 0.000 2.847 220 T HA 0.833 5.182 4.350 -0.001 0.000 0.279 220 T C 0.355 175.065 174.700 0.017 0.000 0.984 220 T CA -0.556 61.574 62.100 0.049 0.000 0.988 220 T CB 1.527 70.435 68.868 0.067 0.000 1.040 220 T HN 0.591 nan 8.240 nan 0.000 0.528 221 G N -0.045 108.762 108.800 0.013 0.000 2.719 221 G HA2 0.532 4.492 3.960 -0.001 0.000 0.298 221 G HA3 0.532 4.492 3.960 -0.001 0.000 0.298 221 G C -2.109 172.788 174.900 -0.006 0.000 1.411 221 G CA -0.633 44.471 45.100 0.006 0.000 0.991 221 G HN 0.802 nan 8.290 nan 0.000 0.509 222 D N 1.083 121.477 120.400 -0.011 0.000 2.764 222 D HA 0.222 4.861 4.640 -0.001 0.000 0.227 222 D C 0.490 176.767 176.300 -0.038 0.000 1.347 222 D CA -0.572 53.407 54.000 -0.035 0.000 0.953 222 D CB 1.343 42.121 40.800 -0.038 0.000 1.476 222 D HN 0.499 nan 8.370 nan 0.000 0.585 223 I N 1.188 121.722 120.570 -0.059 0.000 3.833 223 I HA 0.589 4.759 4.170 -0.001 0.000 0.328 223 I C 1.151 177.154 176.117 -0.189 0.000 1.554 223 I CA -0.125 61.145 61.300 -0.050 0.000 1.116 223 I CB 0.556 38.560 38.000 0.007 0.000 1.182 223 I HN 0.520 nan 8.210 nan 0.000 0.459 224 G N 3.640 112.217 108.800 -0.372 0.000 4.039 224 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.220 224 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.220 224 G C 0.881 175.406 174.900 -0.624 0.000 1.391 224 G CA 0.753 45.288 45.100 -0.942 0.000 0.920 224 G HN 0.661 nan 8.290 nan 0.000 0.599 225 I N -0.284 120.086 120.570 -0.334 0.000 3.176 225 I HA 0.524 4.694 4.170 -0.001 0.000 0.275 225 I C 0.378 176.476 176.117 -0.031 0.000 1.298 225 I CA 0.320 61.569 61.300 -0.085 0.000 1.445 225 I CB -0.078 37.948 38.000 0.044 0.000 1.075 225 I HN 0.197 nan 8.210 nan 0.000 0.482 226 V N 0.928 120.814 119.914 -0.048 0.000 2.891 226 V HA 0.478 4.597 4.120 -0.001 0.000 0.304 226 V C -0.809 175.269 176.094 -0.027 0.000 1.171 226 V CA -0.741 61.565 62.300 0.009 0.000 0.943 226 V CB 2.520 34.382 31.823 0.066 0.000 1.037 226 V HN 0.025 nan 8.190 nan 0.000 0.427 227 V N 3.217 123.117 119.914 -0.023 0.000 2.789 227 V HA 1.059 5.178 4.120 -0.001 0.000 0.311 227 V C 0.027 176.094 176.094 -0.045 0.000 1.073 227 V CA 0.686 62.965 62.300 -0.035 0.000 0.921 227 V CB 1.857 33.657 31.823 -0.039 0.000 1.009 227 V HN 1.250 nan 8.190 nan 0.000 0.426 228 G N 3.583 112.360 108.800 -0.040 0.000 2.559 228 G HA2 0.607 4.566 3.960 -0.001 0.000 0.291 228 G HA3 0.607 4.566 3.960 -0.001 0.000 0.291 228 G C -2.305 172.582 174.900 -0.022 0.000 1.424 228 G CA -0.319 44.747 45.100 -0.056 0.000 0.786 228 G HN 0.771 nan 8.290 nan 0.000 0.485 229 D N -1.172 119.211 120.400 -0.028 0.000 2.717 229 D HA 0.708 5.348 4.640 -0.001 0.000 0.223 229 D C -0.762 175.523 176.300 -0.025 0.000 1.240 229 D CA 0.319 54.325 54.000 0.010 0.000 0.801 229 D CB 2.134 42.943 40.800 0.014 0.000 1.556 229 D HN 1.008 nan 8.370 nan 0.000 0.462 230 A N 0.936 123.750 122.820 -0.010 0.000 2.520 230 A HA 0.945 5.265 4.320 -0.001 0.000 0.298 230 A C -0.184 177.334 177.584 -0.110 0.000 1.051 230 A CA 0.172 52.170 52.037 -0.065 0.000 0.690 230 A CB 1.802 20.791 19.000 -0.019 0.000 1.281 230 A HN 0.827 nan 8.150 nan 0.000 0.402 231 G N -0.229 108.485 108.800 -0.144 0.000 2.435 231 G HA2 0.559 4.519 3.960 -0.001 0.000 0.296 231 G HA3 0.559 4.519 3.960 -0.001 0.000 0.296 231 G C -1.438 173.362 174.900 -0.167 0.000 1.240 231 G CA 0.002 44.988 45.100 -0.191 0.000 0.872 231 G HN 1.257 nan 8.290 nan 0.000 0.480 232 M N 0.987 120.484 119.600 -0.171 0.000 2.253 232 M HA 0.699 5.179 4.480 -0.001 0.000 0.314 232 M C -1.505 174.661 176.300 -0.224 0.000 1.019 232 M CA -0.701 54.495 55.300 -0.173 0.000 0.932 232 M CB 2.039 34.568 32.600 -0.118 0.000 1.606 232 M HN 0.336 nan 8.290 nan 0.000 0.430 233 V N 4.283 123.962 119.914 -0.390 0.000 2.417 233 V HA 0.458 4.578 4.120 -0.001 0.000 0.291 233 V C -0.756 175.165 176.094 -0.288 0.000 1.024 233 V CA -0.727 61.320 62.300 -0.422 0.000 0.861 233 V CB 1.852 33.185 31.823 -0.817 0.000 0.985 233 V HN 0.763 nan 8.190 nan 0.000 0.436 234 D N 5.387 125.718 120.400 -0.115 0.000 2.256 234 D HA 0.510 5.149 4.640 -0.001 0.000 0.240 234 D C -0.347 175.984 176.300 0.051 0.000 1.062 234 D CA -0.208 53.772 54.000 -0.034 0.000 0.832 234 D CB 2.009 42.794 40.800 -0.026 0.000 1.135 234 D HN 0.386 nan 8.370 nan 0.000 0.484 235 M N 2.166 121.816 119.600 0.084 0.000 2.367 235 M HA 0.232 4.712 4.480 -0.001 0.000 0.339 235 M C -1.506 174.846 176.300 0.087 0.000 1.177 235 M CA -1.860 53.528 55.300 0.147 0.000 1.068 235 M CB 1.543 34.192 32.600 0.081 0.000 1.602 235 M HN -0.014 nan 8.290 nan 0.000 0.457 236 P HA -0.161 nan 4.420 nan 0.000 0.218 236 P C 0.518 177.839 177.300 0.034 0.000 1.146 236 P CA 1.365 64.504 63.100 0.066 0.000 0.813 236 P CB -0.262 31.488 31.700 0.083 0.000 0.778 237 N N -1.196 117.518 118.700 0.023 0.000 2.512 237 N HA 0.001 4.740 4.740 -0.001 0.000 0.183 237 N C 1.332 176.833 175.510 -0.016 0.000 1.073 237 N CA 1.435 54.483 53.050 -0.004 0.000 0.911 237 N CB -0.928 37.546 38.487 -0.023 0.000 0.964 237 N HN 0.239 nan 8.380 nan 0.000 0.447 238 G N -1.363 107.430 108.800 -0.011 0.000 2.253 238 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.209 238 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.209 238 G C -0.254 174.626 174.900 -0.034 0.000 0.997 238 G CA -0.038 45.050 45.100 -0.020 0.000 0.640 238 G HN 0.471 nan 8.290 nan 0.000 0.496 239 Q N 0.231 120.003 119.800 -0.046 0.000 2.417 239 Q HA 0.562 4.901 4.340 -0.001 0.000 0.241 239 Q C 0.356 176.338 176.000 -0.031 0.000 1.008 239 Q CA 0.078 55.836 55.803 -0.075 0.000 0.901 239 Q CB 0.952 29.607 28.738 -0.138 0.000 1.259 239 Q HN 0.471 nan 8.270 nan 0.000 0.489 240 R N 1.379 121.849 120.500 -0.050 0.000 2.686 240 R HA 0.458 4.798 4.340 -0.001 0.000 0.283 240 R C -1.816 174.499 176.300 0.025 0.000 0.978 240 R CA -0.495 55.589 56.100 -0.027 0.000 0.897 240 R CB 1.148 31.424 30.300 -0.040 0.000 1.192 240 R HN 0.701 nan 8.270 nan 0.000 0.457 241 Y N 0.778 121.048 120.300 -0.050 0.000 2.588 241 Y HA 0.623 5.173 4.550 -0.001 0.000 0.343 241 Y C -1.171 174.779 175.900 0.082 0.000 1.065 241 Y CA -1.282 56.814 58.100 -0.006 0.000 1.038 241 Y CB 1.036 39.532 38.460 0.060 0.000 1.297 241 Y HN 0.292 nan 8.280 nan 0.000 0.467 242 V N -0.109 119.963 119.914 0.263 0.000 2.713 242 V HA 1.040 5.160 4.120 -0.001 0.000 0.307 242 V C -0.274 175.902 176.094 0.136 0.000 1.052 242 V CA -0.525 61.859 62.300 0.140 0.000 0.967 242 V CB 0.888 32.825 31.823 0.190 0.000 1.019 242 V HN 1.532 nan 8.190 nan 0.000 0.459 243 A N 2.248 125.004 122.820 -0.106 0.000 2.517 243 A HA 1.006 5.325 4.320 -0.001 0.000 0.297 243 A C -0.475 176.865 177.584 -0.406 0.000 1.050 243 A CA -0.130 51.569 52.037 -0.562 0.000 0.694 243 A CB 1.618 20.350 19.000 -0.447 0.000 1.277 243 A HN 2.505 nan 8.150 nan 0.000 0.400 244 A N 1.814 124.339 122.820 -0.491 0.000 2.488 244 A HA 0.806 5.126 4.320 -0.001 0.000 0.295 244 A C -0.961 176.514 177.584 -0.183 0.000 1.045 244 A CA -0.075 51.835 52.037 -0.212 0.000 0.703 244 A CB 1.257 20.224 19.000 -0.055 0.000 1.271 244 A HN 1.745 nan 8.150 nan 0.000 0.400 245 M N 3.432 122.954 119.600 -0.130 0.000 2.322 245 M HA 0.691 5.170 4.480 -0.001 0.000 0.286 245 M C -2.030 174.161 176.300 -0.183 0.000 1.111 245 M CA -0.490 54.750 55.300 -0.101 0.000 0.941 245 M CB 1.772 34.380 32.600 0.013 0.000 1.671 245 M HN 0.670 nan 8.290 nan 0.000 0.470 246 M N 4.451 123.833 119.600 -0.364 0.000 2.464 246 M HA 0.647 5.127 4.480 -0.001 0.000 0.308 246 M C -1.434 174.612 176.300 -0.423 0.000 1.127 246 M CA -0.815 54.184 55.300 -0.502 0.000 0.913 246 M CB 1.942 33.958 32.600 -0.972 0.000 1.689 246 M HN 0.486 nan 8.290 nan 0.000 0.445 247 V N 2.842 122.664 119.914 -0.153 0.000 2.569 247 V HA 0.379 4.498 4.120 -0.001 0.000 0.301 247 V C -0.182 175.973 176.094 0.101 0.000 1.044 247 V CA -1.087 61.224 62.300 0.019 0.000 0.874 247 V CB 2.248 34.077 31.823 0.009 0.000 1.002 247 V HN 0.728 nan 8.190 nan 0.000 0.424 248 K N 5.384 125.909 120.400 0.208 0.000 2.298 248 K HA 0.649 4.968 4.320 -0.001 0.000 0.280 248 K C -0.064 176.586 176.600 0.082 0.000 1.032 248 K CA -0.480 55.898 56.287 0.151 0.000 0.958 248 K CB 1.029 33.622 32.500 0.156 0.000 0.978 248 K HN 0.815 nan 8.250 nan 0.000 0.472 249 R N 1.349 121.877 120.500 0.046 0.000 2.781 249 R HA 0.502 4.841 4.340 -0.001 0.000 0.269 249 R C -3.122 173.194 176.300 0.027 0.000 1.025 249 R CA -2.222 53.894 56.100 0.028 0.000 0.914 249 R CB 0.432 30.735 30.300 0.005 0.000 1.236 249 R HN 0.229 nan 8.270 nan 0.000 0.465 250 P HA -0.023 nan 4.420 nan 0.000 0.272 250 P C -1.091 176.251 177.300 0.071 0.000 1.223 250 P CA -0.269 62.870 63.100 0.066 0.000 0.784 250 P CB 0.172 31.910 31.700 0.063 0.000 0.923 251 Y N 3.088 123.402 120.300 0.024 0.000 2.846 251 Y HA -0.197 4.352 4.550 -0.001 0.000 0.352 251 Y C 0.989 176.901 175.900 0.021 0.000 1.298 251 Y CA 1.317 59.431 58.100 0.023 0.000 1.634 251 Y CB -0.868 37.604 38.460 0.019 0.000 1.214 251 Y HN 0.428 nan 8.280 nan 0.000 0.529 252 N N 2.013 120.560 118.700 -0.255 0.000 2.741 252 N HA -0.284 4.455 4.740 -0.001 0.000 0.250 252 N C -0.953 174.550 175.510 -0.011 0.000 1.115 252 N CA 1.286 54.273 53.050 -0.105 0.000 0.724 252 N CB -1.326 37.191 38.487 0.050 0.000 1.090 252 N HN 0.655 nan 8.380 nan 0.000 0.558 253 D N 0.918 121.313 120.400 -0.008 0.000 2.389 253 D HA 0.042 4.681 4.640 -0.001 0.000 0.263 253 D C -0.922 175.378 176.300 -0.000 0.000 1.255 253 D CA -1.342 52.664 54.000 0.010 0.000 0.914 253 D CB 0.836 41.645 40.800 0.016 0.000 1.116 253 D HN 0.187 nan 8.370 nan 0.000 0.502 254 P HA -0.108 nan 4.420 nan 0.000 0.225 254 P C 1.143 178.444 177.300 0.001 0.000 1.148 254 P CA 0.601 63.702 63.100 0.002 0.000 0.779 254 P CB 0.342 32.046 31.700 0.006 0.000 0.780 255 R N -0.260 120.243 120.500 0.005 0.000 2.120 255 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 255 R C 2.594 178.896 176.300 0.004 0.000 1.123 255 R CA 1.496 57.599 56.100 0.005 0.000 0.975 255 R CB -1.203 29.103 30.300 0.010 0.000 0.866 255 R HN 0.259 nan 8.270 nan 0.000 0.446 256 G N 0.963 109.764 108.800 0.002 0.000 2.421 256 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 256 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 256 G C 1.593 176.490 174.900 -0.005 0.000 1.171 256 G CA 1.054 46.155 45.100 0.001 0.000 0.775 256 G HN 0.444 nan 8.290 nan 0.000 0.543 257 S N 0.855 116.549 115.700 -0.010 0.000 2.368 257 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 257 S C 2.049 176.645 174.600 -0.007 0.000 1.029 257 S CA 1.662 59.855 58.200 -0.011 0.000 0.988 257 S CB -0.274 62.918 63.200 -0.013 0.000 0.838 257 S HN 0.355 nan 8.310 nan 0.000 0.462 258 E N 1.518 121.715 120.200 -0.006 0.000 2.118 258 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 258 E C 1.802 178.400 176.600 -0.004 0.000 0.992 258 E CA 0.938 57.335 56.400 -0.006 0.000 0.804 258 E CB -0.666 29.031 29.700 -0.005 0.000 0.741 258 E HN 0.482 nan 8.360 nan 0.000 0.458 259 L N 0.047 121.270 121.223 0.000 0.000 2.141 259 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 259 L C 2.081 178.956 176.870 0.009 0.000 1.094 259 L CA 1.411 56.253 54.840 0.004 0.000 0.763 259 L CB -0.243 41.822 42.059 0.010 0.000 0.908 259 L HN 0.257 nan 8.230 nan 0.000 0.437 260 I N -1.177 119.400 120.570 0.011 0.000 2.252 260 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 260 I C 2.607 178.739 176.117 0.026 0.000 1.102 260 I CA 0.921 62.236 61.300 0.025 0.000 1.385 260 I CB -0.285 37.722 38.000 0.011 0.000 1.064 260 I HN 0.186 nan 8.210 nan 0.000 0.414 261 R N 0.356 120.858 120.500 0.004 0.000 2.094 261 R HA -0.268 4.071 4.340 -0.001 0.000 0.239 261 R C 2.377 178.672 176.300 -0.008 0.000 1.137 261 R CA 1.889 57.985 56.100 -0.006 0.000 0.943 261 R CB -0.335 29.954 30.300 -0.018 0.000 0.850 261 R HN 0.226 nan 8.270 nan 0.000 0.433 262 Q N 0.158 119.951 119.800 -0.012 0.000 2.084 262 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 262 Q C 1.906 177.881 176.000 -0.042 0.000 0.978 262 Q CA 1.648 57.435 55.803 -0.026 0.000 0.844 262 Q CB -0.068 28.656 28.738 -0.024 0.000 0.898 262 Q HN 0.170 nan 8.270 nan 0.000 0.426 263 V N -0.179 119.717 119.914 -0.029 0.000 2.453 263 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 263 V C 2.306 178.347 176.094 -0.089 0.000 1.048 263 V CA 1.679 63.936 62.300 -0.072 0.000 1.049 263 V CB -0.740 31.074 31.823 -0.015 0.000 0.672 263 V HN 0.444 nan 8.190 nan 0.000 0.457 264 S N -0.350 115.374 115.700 0.040 0.000 2.370 264 S HA -0.276 4.194 4.470 -0.001 0.000 0.226 264 S C 2.203 176.825 174.600 0.038 0.000 1.033 264 S CA 2.115 60.385 58.200 0.116 0.000 1.011 264 S CB -0.237 63.038 63.200 0.125 0.000 0.852 264 S HN 0.543 nan 8.310 nan 0.000 0.457 265 R N -0.048 120.447 120.500 -0.010 0.000 2.066 265 R HA 0.067 4.407 4.340 -0.001 0.000 0.232 265 R C 2.556 178.828 176.300 -0.048 0.000 1.131 265 R CA 1.750 57.843 56.100 -0.013 0.000 0.955 265 R CB -0.285 29.996 30.300 -0.032 0.000 0.851 265 R HN 0.457 nan 8.270 nan 0.000 0.432 266 M N -0.456 119.072 119.600 -0.120 0.000 2.082 266 M HA -0.222 4.258 4.480 -0.001 0.000 0.258 266 M C 2.158 178.264 176.300 -0.325 0.000 1.069 266 M CA 1.685 56.869 55.300 -0.193 0.000 1.102 266 M CB -0.181 32.294 32.600 -0.208 0.000 1.336 266 M HN 0.067 nan 8.290 nan 0.000 0.404 267 V N -1.143 118.490 119.914 -0.468 0.000 2.358 267 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 267 V C 2.062 177.688 176.094 -0.780 0.000 1.047 267 V CA 1.732 63.534 62.300 -0.831 0.000 1.035 267 V CB -0.866 30.256 31.823 -1.169 0.000 0.658 267 V HN 0.404 nan 8.190 nan 0.000 0.452 268 Y N 1.095 121.150 120.300 -0.407 0.000 2.128 268 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 268 Y C 2.685 178.502 175.900 -0.139 0.000 1.154 268 Y CA 2.115 60.124 58.100 -0.151 0.000 1.149 268 Y CB -0.164 38.324 38.460 0.045 0.000 0.976 268 Y HN 0.290 nan 8.280 nan 0.000 0.505 269 Q N -0.537 119.260 119.800 -0.004 0.000 2.167 269 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 269 Q C 2.484 178.396 176.000 -0.146 0.000 0.970 269 Q CA 1.151 56.934 55.803 -0.032 0.000 0.855 269 Q CB -0.305 28.430 28.738 -0.005 0.000 0.911 269 Q HN 0.601 nan 8.270 nan 0.000 0.438 270 A N 0.446 123.104 122.820 -0.270 0.000 1.902 270 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 270 A C 1.580 179.073 177.584 -0.152 0.000 1.181 270 A CA 1.126 53.002 52.037 -0.268 0.000 0.623 270 A CB -0.514 18.235 19.000 -0.419 0.000 0.818 270 A HN 0.292 nan 8.150 nan 0.000 0.443 271 F N 0.349 120.121 119.950 -0.297 0.000 2.407 271 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 271 F C 2.229 177.861 175.800 -0.279 0.000 1.097 271 F CA 0.544 58.356 58.000 -0.313 0.000 1.422 271 F CB -0.760 37.983 39.000 -0.428 0.000 1.067 271 F HN 0.372 nan 8.300 nan 0.000 0.539 272 E N 0.417 120.547 120.200 -0.117 0.000 2.047 272 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 272 E C 2.031 178.601 176.600 -0.051 0.000 0.987 272 E CA 1.138 57.474 56.400 -0.107 0.000 0.799 272 E CB -0.105 29.545 29.700 -0.084 0.000 0.752 272 E HN 0.350 nan 8.360 nan 0.000 0.449 273 K N 0.116 120.489 120.400 -0.046 0.000 2.148 273 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 273 K C 1.016 177.600 176.600 -0.028 0.000 1.050 273 K CA 0.540 56.806 56.287 -0.034 0.000 0.942 273 K CB 0.097 32.572 32.500 -0.041 0.000 0.724 273 K HN 0.037 nan 8.250 nan 0.000 0.446 274 L N 0.000 121.212 121.223 -0.019 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 274 L CB 0.000 42.061 42.059 0.003 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502