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 2eb7_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRRKILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS Q 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.006 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.702 29.700 0.004 0.000 0.812 7 N N 0.565 119.269 118.700 0.006 0.000 2.171 7 N HA -0.035 4.705 4.740 0.001 0.000 0.184 7 N C 1.573 177.087 175.510 0.007 0.000 1.021 7 N CA 0.976 54.030 53.050 0.007 0.000 0.854 7 N CB -0.039 38.452 38.487 0.006 0.000 0.994 7 N HN 0.205 nan 8.380 nan 0.000 0.426 8 R N 0.505 121.008 120.500 0.006 0.000 2.120 8 R HA 0.048 4.388 4.340 0.001 0.000 0.234 8 R C 2.049 178.353 176.300 0.006 0.000 1.123 8 R CA 0.594 56.697 56.100 0.005 0.000 0.975 8 R CB -0.081 30.221 30.300 0.003 0.000 0.866 8 R HN 0.181 nan 8.270 nan 0.000 0.446 9 I N 0.899 121.473 120.570 0.006 0.000 2.286 9 I HA -0.225 3.945 4.170 0.001 0.000 0.245 9 I C 2.209 178.332 176.117 0.010 0.000 1.104 9 I CA 1.451 62.755 61.300 0.007 0.000 1.397 9 I CB -0.437 37.568 38.000 0.007 0.000 1.072 9 I HN 0.286 nan 8.210 nan 0.000 0.417 10 Q N 0.356 120.162 119.800 0.011 0.000 2.167 10 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 10 Q C 2.290 178.300 176.000 0.015 0.000 0.970 10 Q CA 1.143 56.954 55.803 0.013 0.000 0.855 10 Q CB 0.157 28.902 28.738 0.011 0.000 0.911 10 Q HN 0.472 nan 8.270 nan 0.000 0.438 11 I N 0.021 120.600 120.570 0.014 0.000 2.226 11 I HA -0.288 3.882 4.170 0.001 0.000 0.245 11 I C 1.977 178.106 176.117 0.020 0.000 1.100 11 I CA 0.802 62.112 61.300 0.017 0.000 1.374 11 I CB -0.108 37.900 38.000 0.014 0.000 1.057 11 I HN 0.350 nan 8.210 nan 0.000 0.413 12 M N 0.190 119.800 119.600 0.016 0.000 2.200 12 M HA -0.103 4.377 4.480 0.001 0.000 0.265 12 M C 2.649 178.963 176.300 0.024 0.000 1.066 12 M CA 1.700 57.010 55.300 0.017 0.000 1.127 12 M CB -1.547 31.058 32.600 0.008 0.000 1.379 12 M HN 0.313 nan 8.290 nan 0.000 0.420 13 S N -0.631 115.084 115.700 0.024 0.000 2.383 13 S HA -0.089 4.382 4.470 0.001 0.000 0.227 13 S C 1.932 176.554 174.600 0.037 0.000 1.026 13 S CA 1.688 59.906 58.200 0.029 0.000 0.981 13 S CB -0.966 62.249 63.200 0.024 0.000 0.818 13 S HN 0.432 nan 8.310 nan 0.000 0.472 14 T N 2.545 117.119 114.554 0.033 0.000 2.857 14 T HA 0.206 4.557 4.350 0.001 0.000 0.266 14 T C 1.698 176.428 174.700 0.050 0.000 1.048 14 T CA 1.142 63.263 62.100 0.035 0.000 1.139 14 T CB -0.418 68.466 68.868 0.027 0.000 0.874 14 T HN 0.358 nan 8.240 nan 0.000 0.455 15 I N 1.320 121.921 120.570 0.052 0.000 2.226 15 I HA -0.209 3.961 4.170 0.001 0.000 0.245 15 I C 2.870 179.051 176.117 0.106 0.000 1.100 15 I CA 1.118 62.461 61.300 0.071 0.000 1.374 15 I CB -0.407 37.625 38.000 0.055 0.000 1.057 15 I HN 0.208 nan 8.210 nan 0.000 0.413 16 A N 0.725 123.600 122.820 0.091 0.000 1.902 16 A HA -0.218 4.102 4.320 0.001 0.000 0.217 16 A C 2.291 179.969 177.584 0.156 0.000 1.181 16 A CA 1.569 53.681 52.037 0.126 0.000 0.623 16 A CB -0.403 18.648 19.000 0.085 0.000 0.818 16 A HN 0.316 nan 8.150 nan 0.000 0.443 17 K N -0.465 119.994 120.400 0.098 0.000 2.097 17 K HA -0.003 4.317 4.320 0.001 0.000 0.205 17 K C 1.762 178.400 176.600 0.064 0.000 1.050 17 K CA 1.364 57.695 56.287 0.073 0.000 0.938 17 K CB -0.318 32.208 32.500 0.044 0.000 0.718 17 K HN 0.527 nan 8.250 nan 0.000 0.442 18 I N 0.057 120.672 120.570 0.074 0.000 2.252 18 I HA -0.298 3.873 4.170 0.001 0.000 0.245 18 I C 2.354 178.508 176.117 0.061 0.000 1.102 18 I CA 1.181 62.511 61.300 0.051 0.000 1.385 18 I CB -0.264 37.772 38.000 0.061 0.000 1.064 18 I HN 0.149 nan 8.210 nan 0.000 0.414 19 Y N 2.094 122.412 120.300 0.030 0.000 2.128 19 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 19 Y C 2.696 178.618 175.900 0.035 0.000 1.154 19 Y CA 1.577 59.708 58.100 0.052 0.000 1.149 19 Y CB -0.267 38.250 38.460 0.095 0.000 0.976 19 Y HN -0.031 nan 8.280 nan 0.000 0.505 20 R N -0.019 120.486 120.500 0.008 0.000 2.081 20 R HA -0.153 4.188 4.340 0.001 0.000 0.235 20 R C 2.527 178.731 176.300 -0.159 0.000 1.131 20 R CA 1.287 57.338 56.100 -0.082 0.000 0.960 20 R CB -0.698 29.634 30.300 0.053 0.000 0.856 20 R HN 0.458 nan 8.270 nan 0.000 0.436 21 A N 0.872 123.625 122.820 -0.112 0.000 1.898 21 A HA -0.101 4.219 4.320 0.001 0.000 0.216 21 A C 2.144 179.614 177.584 -0.190 0.000 1.181 21 A CA 1.027 52.993 52.037 -0.119 0.000 0.620 21 A CB -0.234 18.720 19.000 -0.077 0.000 0.819 21 A HN 0.095 nan 8.150 nan 0.000 0.442 22 M N 0.140 119.600 119.600 -0.234 0.000 2.117 22 M HA -0.086 4.395 4.480 0.001 0.000 0.262 22 M C 2.321 178.351 176.300 -0.451 0.000 1.065 22 M CA 1.616 56.727 55.300 -0.316 0.000 1.114 22 M CB -1.437 30.992 32.600 -0.285 0.000 1.361 22 M HN 0.426 nan 8.290 nan 0.000 0.408 23 S N -0.184 115.186 115.700 -0.549 0.000 2.368 23 S HA -0.145 4.326 4.470 0.001 0.000 0.225 23 S C 1.951 176.354 174.600 -0.327 0.000 1.030 23 S CA 1.210 59.065 58.200 -0.576 0.000 0.999 23 S CB -0.322 62.545 63.200 -0.554 0.000 0.844 23 S HN 0.427 nan 8.310 nan 0.000 0.459 24 R N 1.061 121.420 120.500 -0.235 0.000 2.073 24 R HA -0.137 4.203 4.340 0.001 0.000 0.234 24 R C 2.266 178.474 176.300 -0.154 0.000 1.134 24 R CA 1.703 57.716 56.100 -0.146 0.000 0.952 24 R CB -0.243 29.991 30.300 -0.109 0.000 0.850 24 R HN 0.253 nan 8.270 nan 0.000 0.433 25 E N 0.579 120.666 120.200 -0.189 0.000 2.107 25 E HA -0.103 4.248 4.350 0.001 0.000 0.191 25 E C 2.005 178.480 176.600 -0.207 0.000 0.982 25 E CA 1.040 57.333 56.400 -0.178 0.000 0.809 25 E CB -0.176 29.415 29.700 -0.182 0.000 0.756 25 E HN 0.387 nan 8.360 nan 0.000 0.459 26 L N 0.160 121.208 121.223 -0.292 0.000 2.093 26 L HA -0.134 4.206 4.340 0.001 0.000 0.208 26 L C 2.015 178.775 176.870 -0.183 0.000 1.085 26 L CA 1.404 56.059 54.840 -0.308 0.000 0.755 26 L CB -0.386 41.365 42.059 -0.513 0.000 0.904 26 L HN 0.189 nan 8.230 nan 0.000 0.435 27 N N -0.505 118.111 118.700 -0.139 0.000 2.166 27 N HA -0.193 4.548 4.740 0.001 0.000 0.186 27 N C 1.928 177.409 175.510 -0.047 0.000 1.019 27 N CA 0.855 53.883 53.050 -0.037 0.000 0.856 27 N CB -0.047 38.436 38.487 -0.008 0.000 0.993 27 N HN 0.182 nan 8.380 nan 0.000 0.426 28 R N 1.076 121.531 120.500 -0.075 0.000 2.062 28 R HA 0.032 4.372 4.340 0.001 0.000 0.231 28 R C 1.889 178.149 176.300 -0.067 0.000 1.136 28 R CA 1.209 57.271 56.100 -0.064 0.000 0.948 28 R CB 0.082 30.339 30.300 -0.072 0.000 0.845 28 R HN 0.193 nan 8.270 nan 0.000 0.430 29 R N 0.111 120.554 120.500 -0.095 0.000 2.115 29 R HA -0.034 4.307 4.340 0.001 0.000 0.226 29 R C 2.296 178.543 176.300 -0.089 0.000 1.100 29 R CA 0.985 57.027 56.100 -0.097 0.000 0.980 29 R CB -0.174 30.049 30.300 -0.128 0.000 0.875 29 R HN 0.280 nan 8.270 nan 0.000 0.445 30 L N -0.242 120.926 121.223 -0.092 0.000 2.313 30 L HA 0.017 4.358 4.340 0.001 0.000 0.214 30 L C 2.405 179.265 176.870 -0.017 0.000 1.119 30 L CA 0.692 55.491 54.840 -0.068 0.000 0.809 30 L CB -0.458 41.567 42.059 -0.056 0.000 0.933 30 L HN 0.321 nan 8.230 nan 0.000 0.449 31 G N -0.132 108.658 108.800 -0.017 0.000 2.462 31 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 31 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 31 G C 1.361 176.259 174.900 -0.003 0.000 1.121 31 G CA 0.410 45.509 45.100 -0.001 0.000 0.758 31 G HN 0.438 nan 8.290 nan 0.000 0.559 32 E N -0.272 119.919 120.200 -0.015 0.000 2.338 32 E HA 0.054 4.404 4.350 0.001 0.000 0.197 32 E C 1.770 178.368 176.600 -0.003 0.000 1.007 32 E CA 0.197 56.589 56.400 -0.013 0.000 0.849 32 E CB -0.042 29.644 29.700 -0.024 0.000 0.774 32 E HN 0.416 nan 8.360 nan 0.000 0.506 33 L N 0.241 121.465 121.223 0.002 0.000 2.700 33 L HA 0.155 4.496 4.340 0.001 0.000 0.234 33 L C -0.364 176.527 176.870 0.036 0.000 1.156 33 L CA -0.063 54.789 54.840 0.020 0.000 0.946 33 L CB -0.314 41.760 42.059 0.025 0.000 1.216 33 L HN 0.116 nan 8.230 nan 0.000 0.493 34 N N -0.261 118.456 118.700 0.028 0.000 2.776 34 N HA -0.181 4.560 4.740 0.001 0.000 0.250 34 N C -0.658 174.882 175.510 0.050 0.000 1.112 34 N CA 0.463 53.533 53.050 0.034 0.000 0.733 34 N CB -1.273 37.233 38.487 0.032 0.000 1.097 34 N HN 0.244 nan 8.380 nan 0.000 0.558 35 L N -0.262 120.998 121.223 0.062 0.000 2.341 35 L HA 0.657 4.997 4.340 0.001 0.000 0.267 35 L C 0.662 177.589 176.870 0.095 0.000 1.009 35 L CA -0.937 53.959 54.840 0.093 0.000 0.819 35 L CB 1.868 44.015 42.059 0.147 0.000 1.323 35 L HN 0.166 nan 8.230 nan 0.000 0.425 36 S N -0.393 115.375 115.700 0.113 0.000 2.713 36 S HA 0.227 4.697 4.470 0.001 0.000 0.283 36 S C 0.737 175.471 174.600 0.222 0.000 1.161 36 S CA -0.439 57.837 58.200 0.128 0.000 0.999 36 S CB 0.996 64.254 63.200 0.097 0.000 1.039 36 S HN 0.584 nan 8.310 nan 0.000 0.548 37 Y N 1.004 121.353 120.300 0.081 0.000 2.181 37 Y HA -0.066 4.485 4.550 0.001 0.000 0.288 37 Y C 1.865 177.859 175.900 0.156 0.000 1.146 37 Y CA 1.692 59.874 58.100 0.136 0.000 1.164 37 Y CB -0.783 37.733 38.460 0.092 0.000 0.982 37 Y HN 0.667 nan 8.280 nan 0.000 0.515 38 L N 0.647 121.877 121.223 0.011 0.000 2.046 38 L HA -0.170 4.170 4.340 0.001 0.000 0.208 38 L C 1.943 178.765 176.870 -0.080 0.000 1.077 38 L CA 2.236 56.995 54.840 -0.135 0.000 0.747 38 L CB -1.008 41.009 42.059 -0.069 0.000 0.896 38 L HN 0.115 nan 8.230 nan 0.000 0.432 39 D N -0.784 119.634 120.400 0.031 0.000 2.123 39 D HA -0.263 4.378 4.640 0.001 0.000 0.196 39 D C 2.029 178.369 176.300 0.067 0.000 0.992 39 D CA 1.620 55.647 54.000 0.044 0.000 0.833 39 D CB -0.350 40.502 40.800 0.087 0.000 0.954 39 D HN 0.430 nan 8.370 nan 0.000 0.455 40 F N 1.471 121.433 119.950 0.020 0.000 2.134 40 F HA -0.090 4.437 4.527 0.000 0.000 0.299 40 F C 2.142 177.933 175.800 -0.014 0.000 1.097 40 F CA 0.922 58.966 58.000 0.074 0.000 1.264 40 F CB -0.346 38.761 39.000 0.178 0.000 1.001 40 F HN -0.127 nan 8.300 nan 0.000 0.479 41 L N -0.733 120.298 121.223 -0.320 0.000 2.083 41 L HA -0.211 4.130 4.340 0.001 0.000 0.209 41 L C 2.367 178.852 176.870 -0.642 0.000 1.083 41 L CA 0.971 55.412 54.840 -0.665 0.000 0.752 41 L CB -0.836 40.670 42.059 -0.921 0.000 0.899 41 L HN 0.017 nan 8.230 nan 0.000 0.433 42 V N 0.014 119.685 119.914 -0.404 0.000 2.358 42 V HA -0.273 3.848 4.120 0.001 0.000 0.246 42 V C 2.377 178.330 176.094 -0.235 0.000 1.047 42 V CA 1.488 63.641 62.300 -0.244 0.000 1.035 42 V CB -0.303 31.446 31.823 -0.125 0.000 0.658 42 V HN 0.347 nan 8.190 nan 0.000 0.452 43 L N -0.553 120.518 121.223 -0.253 0.000 2.056 43 L HA -0.124 4.217 4.340 0.001 0.000 0.207 43 L C 2.830 179.363 176.870 -0.563 0.000 1.078 43 L CA 1.289 55.967 54.840 -0.270 0.000 0.749 43 L CB -0.624 41.388 42.059 -0.079 0.000 0.901 43 L HN 0.243 nan 8.230 nan 0.000 0.433 44 R N 0.806 120.908 120.500 -0.663 0.000 2.081 44 R HA -0.154 4.187 4.340 0.001 0.000 0.235 44 R C 2.150 178.154 176.300 -0.494 0.000 1.131 44 R CA 1.890 57.540 56.100 -0.750 0.000 0.960 44 R CB -0.571 29.402 30.300 -0.544 0.000 0.856 44 R HN 0.341 nan 8.270 nan 0.000 0.436 45 A N -0.125 122.525 122.820 -0.284 0.000 1.902 45 A HA -0.145 4.175 4.320 0.001 0.000 0.217 45 A C 2.109 179.619 177.584 -0.123 0.000 1.181 45 A CA 2.261 54.270 52.037 -0.046 0.000 0.623 45 A CB -0.872 18.252 19.000 0.206 0.000 0.818 45 A HN 0.603 nan 8.150 nan 0.000 0.443 46 T N -1.911 112.529 114.554 -0.190 0.000 3.088 46 T HA -0.029 4.322 4.350 0.001 0.000 0.259 46 T C 1.816 176.371 174.700 -0.241 0.000 1.122 46 T CA 1.272 63.268 62.100 -0.174 0.000 1.095 46 T CB -0.520 68.269 68.868 -0.131 0.000 0.930 46 T HN 0.638 nan 8.240 nan 0.000 0.508 47 S N 2.730 118.182 115.700 -0.414 0.000 2.419 47 S HA -0.159 4.311 4.470 0.001 0.000 0.233 47 S C 1.391 175.840 174.600 -0.252 0.000 1.016 47 S CA 1.194 59.111 58.200 -0.472 0.000 0.974 47 S CB -0.622 61.920 63.200 -1.096 0.000 0.786 47 S HN 0.788 nan 8.310 nan 0.000 0.492 48 D N -0.209 120.070 120.400 -0.203 0.000 2.402 48 D HA 0.484 5.124 4.640 0.001 0.000 0.216 48 D C 0.640 176.878 176.300 -0.103 0.000 1.128 48 D CA 0.189 54.118 54.000 -0.118 0.000 0.833 48 D CB 0.193 40.939 40.800 -0.089 0.000 0.971 48 D HN 0.624 nan 8.370 nan 0.000 0.503 49 G N -0.193 108.537 108.800 -0.116 0.000 2.329 49 G HA2 0.243 4.204 3.960 0.001 0.000 0.308 49 G HA3 0.243 4.204 3.960 0.001 0.000 0.308 49 G C -3.281 171.553 174.900 -0.110 0.000 1.587 49 G CA -1.207 43.832 45.100 -0.102 0.000 0.978 49 G HN -0.120 nan 8.290 nan 0.000 0.685 50 P HA 0.282 nan 4.420 nan 0.000 0.265 50 P C -0.559 176.681 177.300 -0.099 0.000 1.193 50 P CA 0.141 63.194 63.100 -0.079 0.000 0.765 50 P CB 0.606 32.270 31.700 -0.060 0.000 0.823 51 K N 1.206 121.563 120.400 -0.072 0.000 2.375 51 K HA 0.443 4.764 4.320 0.001 0.000 0.249 51 K C 0.014 176.618 176.600 0.007 0.000 0.942 51 K CA -0.564 55.682 56.287 -0.068 0.000 0.806 51 K CB 1.636 34.136 32.500 0.001 0.000 1.227 51 K HN 0.410 nan 8.250 nan 0.000 0.430 52 T N -1.444 113.129 114.554 0.033 0.000 2.904 52 T HA 0.257 4.607 4.350 0.001 0.000 0.290 52 T C 1.562 176.330 174.700 0.113 0.000 1.018 52 T CA -0.485 61.652 62.100 0.061 0.000 1.075 52 T CB 0.616 69.519 68.868 0.059 0.000 0.986 52 T HN 0.480 nan 8.240 nan 0.000 0.523 53 M N 1.479 121.123 119.600 0.073 0.000 2.296 53 M HA -0.016 4.464 4.480 0.001 0.000 0.265 53 M C 2.701 179.044 176.300 0.073 0.000 1.064 53 M CA 1.522 56.864 55.300 0.069 0.000 1.109 53 M CB -0.644 31.979 32.600 0.039 0.000 1.396 53 M HN 0.933 nan 8.290 nan 0.000 0.430 54 A N -0.196 122.668 122.820 0.073 0.000 1.902 54 A HA -0.223 4.098 4.320 0.001 0.000 0.217 54 A C 1.997 179.621 177.584 0.066 0.000 1.181 54 A CA 1.460 53.532 52.037 0.058 0.000 0.623 54 A CB -1.060 17.971 19.000 0.053 0.000 0.818 54 A HN 0.594 nan 8.150 nan 0.000 0.443 55 Y N 0.669 120.967 120.300 -0.003 0.000 2.145 55 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 55 Y C 1.919 177.816 175.900 -0.006 0.000 1.145 55 Y CA 1.920 60.010 58.100 -0.017 0.000 1.148 55 Y CB -0.360 38.088 38.460 -0.020 0.000 0.981 55 Y HN 0.213 nan 8.280 nan 0.000 0.507 56 L N 0.002 121.249 121.223 0.041 0.000 2.012 56 L HA -0.260 4.081 4.340 0.001 0.000 0.210 56 L C 2.853 179.723 176.870 0.000 0.000 1.073 56 L CA 1.337 56.208 54.840 0.052 0.000 0.748 56 L CB -1.122 41.036 42.059 0.165 0.000 0.891 56 L HN 0.385 nan 8.230 nan 0.000 0.431 57 A N 0.034 122.849 122.820 -0.008 0.000 1.877 57 A HA -0.250 4.070 4.320 0.001 0.000 0.216 57 A C 2.199 179.760 177.584 -0.038 0.000 1.186 57 A CA 2.056 54.092 52.037 -0.002 0.000 0.620 57 A CB -0.784 18.218 19.000 0.003 0.000 0.822 57 A HN 0.534 nan 8.150 nan 0.000 0.443 58 N N -0.554 118.079 118.700 -0.111 0.000 2.106 58 N HA -0.199 4.541 4.740 0.001 0.000 0.188 58 N C 2.009 177.360 175.510 -0.265 0.000 1.029 58 N CA 1.577 54.549 53.050 -0.130 0.000 0.848 58 N CB -0.222 38.186 38.487 -0.132 0.000 1.007 58 N HN 0.297 nan 8.380 nan 0.000 0.423 59 R N 0.138 120.294 120.500 -0.573 0.000 2.091 59 R HA -0.108 4.232 4.340 0.001 0.000 0.238 59 R C 0.811 176.609 176.300 -0.836 0.000 1.136 59 R CA 1.661 57.238 56.100 -0.871 0.000 0.959 59 R CB -0.710 28.674 30.300 -1.526 0.000 0.856 59 R HN 0.387 nan 8.270 nan 0.000 0.437 60 Y N -1.220 118.996 120.300 -0.141 0.000 2.571 60 Y HA 0.255 4.805 4.550 0.001 0.000 0.275 60 Y C -0.375 175.567 175.900 0.070 0.000 1.179 60 Y CA -0.826 57.244 58.100 -0.050 0.000 1.242 60 Y CB -0.208 38.194 38.460 -0.096 0.000 1.126 60 Y HN -0.069 nan 8.280 nan 0.000 0.524 61 F N 0.957 120.863 119.950 -0.074 0.000 2.738 61 F HA -0.186 4.341 4.527 0.001 0.000 0.232 61 F C -0.355 175.441 175.800 -0.007 0.000 1.025 61 F CA 0.017 57.986 58.000 -0.050 0.000 0.895 61 F CB -1.008 37.957 39.000 -0.058 0.000 0.839 61 F HN -0.088 nan 8.300 nan 0.000 0.850 62 V N -0.699 119.184 119.914 -0.051 0.000 3.130 62 V HA 0.878 4.998 4.120 0.001 0.000 0.310 62 V C 0.390 176.426 176.094 -0.097 0.000 1.158 62 V CA -0.390 61.831 62.300 -0.131 0.000 1.029 62 V CB 1.443 33.241 31.823 -0.043 0.000 1.057 62 V HN 0.681 nan 8.190 nan 0.000 0.436 63 T N -1.072 113.423 114.554 -0.100 0.000 2.813 63 T HA 0.233 4.583 4.350 0.001 0.000 0.297 63 T C 0.761 175.444 174.700 -0.028 0.000 1.036 63 T CA 0.676 62.739 62.100 -0.062 0.000 1.044 63 T CB 1.020 69.853 68.868 -0.059 0.000 0.993 63 T HN 0.868 nan 8.240 nan 0.000 0.535 64 Q N 0.687 120.477 119.800 -0.016 0.000 2.167 64 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 64 Q C 2.464 178.461 176.000 -0.005 0.000 0.970 64 Q CA 1.967 57.768 55.803 -0.004 0.000 0.855 64 Q CB -0.676 28.063 28.738 0.001 0.000 0.911 64 Q HN 0.927 nan 8.270 nan 0.000 0.438 65 S N -0.940 114.754 115.700 -0.010 0.000 2.383 65 S HA -0.064 4.406 4.470 0.001 0.000 0.227 65 S C 2.059 176.654 174.600 -0.009 0.000 1.026 65 S CA 0.846 59.041 58.200 -0.009 0.000 0.981 65 S CB -0.513 62.680 63.200 -0.011 0.000 0.818 65 S HN 0.402 nan 8.310 nan 0.000 0.472 66 A N 1.987 124.798 122.820 -0.015 0.000 1.930 66 A HA 0.111 4.431 4.320 0.001 0.000 0.217 66 A C 2.202 179.782 177.584 -0.007 0.000 1.175 66 A CA 1.263 53.291 52.037 -0.014 0.000 0.627 66 A CB -0.603 18.382 19.000 -0.025 0.000 0.815 66 A HN 0.503 nan 8.150 nan 0.000 0.443 67 I N -0.011 120.557 120.570 -0.003 0.000 2.286 67 I HA -0.141 4.029 4.170 0.001 0.000 0.245 67 I C 2.476 178.596 176.117 0.005 0.000 1.104 67 I CA 1.808 63.110 61.300 0.004 0.000 1.397 67 I CB -1.854 36.155 38.000 0.016 0.000 1.072 67 I HN 0.229 nan 8.210 nan 0.000 0.417 68 T N 1.450 116.006 114.554 0.004 0.000 2.720 68 T HA -0.137 4.214 4.350 0.001 0.000 0.268 68 T C 2.046 176.748 174.700 0.004 0.000 1.037 68 T CA 1.633 63.736 62.100 0.005 0.000 1.144 68 T CB -0.257 68.613 68.868 0.004 0.000 0.864 68 T HN 0.441 nan 8.240 nan 0.000 0.444 69 A N 0.789 123.610 122.820 0.002 0.000 1.902 69 A HA -0.079 4.241 4.320 0.001 0.000 0.217 69 A C 2.573 180.160 177.584 0.005 0.000 1.181 69 A CA 2.089 54.128 52.037 0.003 0.000 0.623 69 A CB -1.035 17.966 19.000 0.002 0.000 0.818 69 A HN 0.448 nan 8.150 nan 0.000 0.443 70 S N -0.763 114.938 115.700 0.003 0.000 2.368 70 S HA -0.112 4.359 4.470 0.001 0.000 0.224 70 S C 1.912 176.514 174.600 0.003 0.000 1.029 70 S CA 1.568 59.770 58.200 0.003 0.000 0.988 70 S CB -0.432 62.763 63.200 -0.008 0.000 0.838 70 S HN 0.282 nan 8.310 nan 0.000 0.462 71 V N 2.052 121.967 119.914 0.002 0.000 2.358 71 V HA -0.117 4.003 4.120 0.001 0.000 0.246 71 V C 2.231 178.328 176.094 0.005 0.000 1.047 71 V CA 2.055 64.356 62.300 0.002 0.000 1.035 71 V CB -0.775 31.051 31.823 0.005 0.000 0.658 71 V HN 0.432 nan 8.190 nan 0.000 0.452 72 D N -0.075 120.329 120.400 0.006 0.000 2.123 72 D HA -0.189 4.451 4.640 0.001 0.000 0.196 72 D C 2.157 178.463 176.300 0.009 0.000 0.992 72 D CA 1.462 55.466 54.000 0.007 0.000 0.833 72 D CB -0.178 40.626 40.800 0.006 0.000 0.954 72 D HN 0.444 nan 8.370 nan 0.000 0.455 73 K N 0.436 120.842 120.400 0.011 0.000 2.025 73 K HA -0.070 4.251 4.320 0.001 0.000 0.207 73 K C 2.220 178.831 176.600 0.018 0.000 1.049 73 K CA 0.712 57.008 56.287 0.015 0.000 0.933 73 K CB -0.172 32.339 32.500 0.018 0.000 0.714 73 K HN 0.092 nan 8.250 nan 0.000 0.438 74 L N 0.935 122.168 121.223 0.017 0.000 2.131 74 L HA -0.150 4.190 4.340 0.001 0.000 0.210 74 L C 2.654 179.533 176.870 0.015 0.000 1.092 74 L CA 1.372 56.224 54.840 0.019 0.000 0.759 74 L CB -0.398 41.669 42.059 0.013 0.000 0.903 74 L HN 0.419 nan 8.230 nan 0.000 0.435 75 E N 0.424 120.630 120.200 0.010 0.000 2.072 75 E HA -0.286 4.064 4.350 0.001 0.000 0.191 75 E C 2.031 178.637 176.600 0.010 0.000 0.985 75 E CA 1.300 57.705 56.400 0.008 0.000 0.801 75 E CB 0.157 29.860 29.700 0.006 0.000 0.750 75 E HN 0.325 nan 8.360 nan 0.000 0.452 76 E N 0.254 120.461 120.200 0.011 0.000 2.204 76 E HA -0.105 4.245 4.350 0.001 0.000 0.194 76 E C 1.736 178.344 176.600 0.015 0.000 0.989 76 E CA 1.103 57.510 56.400 0.012 0.000 0.824 76 E CB -0.057 29.650 29.700 0.011 0.000 0.756 76 E HN 0.317 nan 8.360 nan 0.000 0.477 77 M N -1.068 118.543 119.600 0.018 0.000 2.618 77 M HA 0.145 4.626 4.480 0.001 0.000 0.240 77 M C 1.087 177.401 176.300 0.022 0.000 1.123 77 M CA 0.788 56.102 55.300 0.022 0.000 1.060 77 M CB 0.344 32.962 32.600 0.029 0.000 1.535 77 M HN 0.307 nan 8.290 nan 0.000 0.507 78 G N 0.850 109.661 108.800 0.018 0.000 2.176 78 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 78 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 78 G C 0.508 175.421 174.900 0.020 0.000 1.024 78 G CA 0.074 45.184 45.100 0.017 0.000 0.755 78 G HN 0.496 nan 8.290 nan 0.000 0.507 79 L N -1.086 120.150 121.223 0.023 0.000 2.463 79 L HA 0.382 4.722 4.340 0.001 0.000 0.219 79 L C 1.316 178.193 176.870 0.011 0.000 1.088 79 L CA 0.948 55.804 54.840 0.027 0.000 0.849 79 L CB 0.091 42.175 42.059 0.040 0.000 1.012 79 L HN 0.500 nan 8.230 nan 0.000 0.468 80 V N -2.358 117.559 119.914 0.005 0.000 3.159 80 V HA 0.812 4.933 4.120 0.001 0.000 0.308 80 V C -0.700 175.392 176.094 -0.004 0.000 1.190 80 V CA -0.866 61.430 62.300 -0.006 0.000 1.037 80 V CB 2.139 33.954 31.823 -0.014 0.000 1.060 80 V HN -0.138 nan 8.190 nan 0.000 0.437 81 V N -0.468 119.441 119.914 -0.008 0.000 2.925 81 V HA 0.709 4.829 4.120 0.001 0.000 0.311 81 V C -0.549 175.541 176.094 -0.007 0.000 1.104 81 V CA -1.037 61.260 62.300 -0.005 0.000 0.954 81 V CB 2.076 33.896 31.823 -0.005 0.000 1.022 81 V HN 1.054 nan 8.190 nan 0.000 0.427 82 R N 2.010 122.508 120.500 -0.004 0.000 2.202 82 R HA 0.652 4.993 4.340 0.001 0.000 0.334 82 R C -0.402 175.894 176.300 -0.005 0.000 1.036 82 R CA -0.368 55.730 56.100 -0.004 0.000 0.878 82 R CB 1.617 31.916 30.300 -0.001 0.000 1.067 82 R HN 0.929 nan 8.270 nan 0.000 0.457 83 V N 1.026 120.935 119.914 -0.008 0.000 2.483 83 V HA 0.612 4.732 4.120 0.001 0.000 0.295 83 V C -0.064 176.025 176.094 -0.008 0.000 1.035 83 V CA -1.041 61.253 62.300 -0.009 0.000 0.896 83 V CB 1.750 33.565 31.823 -0.013 0.000 0.986 83 V HN 0.690 nan 8.190 nan 0.000 0.447 84 R N 1.961 122.457 120.500 -0.007 0.000 2.778 84 R HA 0.490 4.830 4.340 0.001 0.000 0.277 84 R C -0.987 175.309 176.300 -0.007 0.000 0.977 84 R CA -0.763 55.333 56.100 -0.006 0.000 0.950 84 R CB 1.870 32.168 30.300 -0.004 0.000 1.165 84 R HN 0.945 nan 8.270 nan 0.000 0.474 85 D N 1.268 121.663 120.400 -0.007 0.000 2.455 85 D HA -0.044 4.596 4.640 0.001 0.000 0.241 85 D C 1.353 177.649 176.300 -0.006 0.000 1.138 85 D CA -0.199 53.796 54.000 -0.008 0.000 0.877 85 D CB 0.946 41.742 40.800 -0.007 0.000 1.187 85 D HN 0.442 nan 8.370 nan 0.000 0.451 86 R N 3.643 124.139 120.500 -0.006 0.000 2.152 86 R HA -0.169 4.172 4.340 0.001 0.000 0.232 86 R C 1.317 177.614 176.300 -0.005 0.000 1.117 86 R CA 1.475 57.572 56.100 -0.005 0.000 0.981 86 R CB -0.573 29.724 30.300 -0.006 0.000 0.870 86 R HN 0.700 nan 8.270 nan 0.000 0.451 87 E N 0.432 120.629 120.200 -0.005 0.000 2.307 87 E HA -0.040 4.310 4.350 0.001 0.000 0.195 87 E C -0.670 175.928 176.600 -0.004 0.000 0.975 87 E CA 0.274 56.671 56.400 -0.004 0.000 0.878 87 E CB 0.419 30.116 29.700 -0.005 0.000 0.845 87 E HN 0.203 nan 8.360 nan 0.000 0.488 88 D N -0.191 120.207 120.400 -0.004 0.000 2.346 88 D HA 0.060 4.700 4.640 0.001 0.000 0.255 88 D C 0.488 176.786 176.300 -0.003 0.000 1.276 88 D CA -0.434 53.564 54.000 -0.003 0.000 0.941 88 D CB 0.555 41.353 40.800 -0.003 0.000 1.199 88 D HN 0.109 nan 8.370 nan 0.000 0.537 89 R N 2.404 122.903 120.500 -0.003 0.000 2.341 89 R HA -0.018 4.322 4.340 0.001 0.000 0.213 89 R C 0.901 177.200 176.300 -0.002 0.000 1.082 89 R CA 0.665 56.764 56.100 -0.002 0.000 1.017 89 R CB -0.046 30.253 30.300 -0.002 0.000 0.860 89 R HN 0.230 nan 8.270 nan 0.000 0.473 90 R N 1.075 121.574 120.500 -0.001 0.000 2.236 90 R HA 0.065 4.405 4.340 0.001 0.000 0.208 90 R C 0.184 176.484 176.300 0.000 0.000 1.036 90 R CA 0.598 56.698 56.100 -0.000 0.000 1.001 90 R CB 0.065 30.365 30.300 0.000 0.000 0.896 90 R HN 0.181 nan 8.270 nan 0.000 0.464 91 K N 1.862 122.261 120.400 -0.002 0.000 2.292 91 K HA 0.230 4.550 4.320 0.001 0.000 0.290 91 K C -0.431 176.168 176.600 -0.003 0.000 1.083 91 K CA 0.163 56.449 56.287 -0.002 0.000 0.918 91 K CB 0.738 33.235 32.500 -0.005 0.000 1.089 91 K HN 0.011 nan 8.250 nan 0.000 0.473 92 I N 4.396 124.965 120.570 -0.001 0.000 2.412 92 I HA 0.375 4.545 4.170 0.001 0.000 0.296 92 I C -0.282 175.834 176.117 -0.002 0.000 0.987 92 I CA -0.900 60.399 61.300 -0.001 0.000 1.180 92 I CB 1.199 39.201 38.000 0.003 0.000 1.340 92 I HN 0.321 nan 8.210 nan 0.000 0.455 93 L N 5.915 127.134 121.223 -0.007 0.000 2.401 93 L HA 0.525 4.866 4.340 0.001 0.000 0.266 93 L C -0.873 175.990 176.870 -0.011 0.000 0.991 93 L CA -0.945 53.887 54.840 -0.012 0.000 0.818 93 L CB 2.490 44.534 42.059 -0.024 0.000 1.321 93 L HN 0.364 nan 8.230 nan 0.000 0.413 94 I N 2.416 122.980 120.570 -0.010 0.000 2.304 94 I HA 0.288 4.458 4.170 0.001 0.000 0.291 94 I C 0.100 176.200 176.117 -0.028 0.000 1.018 94 I CA -0.068 61.225 61.300 -0.012 0.000 1.260 94 I CB 1.153 39.151 38.000 -0.002 0.000 1.390 94 I HN 0.662 nan 8.210 nan 0.000 0.475 95 E N 6.432 126.615 120.200 -0.029 0.000 2.183 95 E HA 0.439 4.790 4.350 0.001 0.000 0.271 95 E C -0.893 175.684 176.600 -0.038 0.000 0.919 95 E CA -0.772 55.605 56.400 -0.038 0.000 0.781 95 E CB 2.360 32.042 29.700 -0.031 0.000 1.140 95 E HN 0.563 nan 8.360 nan 0.000 0.402 96 I N 3.513 124.051 120.570 -0.054 0.000 2.638 96 I HA 0.114 4.284 4.170 0.001 0.000 0.286 96 I C 0.378 176.480 176.117 -0.025 0.000 1.088 96 I CA 0.076 61.347 61.300 -0.049 0.000 1.397 96 I CB 0.933 38.881 38.000 -0.088 0.000 1.414 96 I HN 0.696 nan 8.210 nan 0.000 0.566 97 T N 1.696 116.245 114.554 -0.008 0.000 2.923 97 T HA 0.232 4.582 4.350 0.001 0.000 0.281 97 T C 0.863 175.573 174.700 0.016 0.000 0.995 97 T CA -0.512 61.590 62.100 0.004 0.000 0.985 97 T CB 1.427 70.301 68.868 0.009 0.000 1.114 97 T HN 0.758 nan 8.240 nan 0.000 0.548 98 E N 0.217 120.428 120.200 0.019 0.000 2.058 98 E HA -0.242 4.109 4.350 0.001 0.000 0.194 98 E C 1.902 178.526 176.600 0.040 0.000 0.997 98 E CA 1.389 57.806 56.400 0.028 0.000 0.801 98 E CB -0.112 29.601 29.700 0.022 0.000 0.746 98 E HN 0.609 nan 8.360 nan 0.000 0.450 99 K N 0.184 120.606 120.400 0.036 0.000 2.097 99 K HA -0.063 4.257 4.320 0.001 0.000 0.205 99 K C 1.919 178.556 176.600 0.062 0.000 1.050 99 K CA 1.577 57.890 56.287 0.044 0.000 0.938 99 K CB -0.764 31.757 32.500 0.035 0.000 0.718 99 K HN 0.228 nan 8.250 nan 0.000 0.442 100 G N 0.592 109.425 108.800 0.056 0.000 2.422 100 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 100 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 100 G C 1.487 176.461 174.900 0.123 0.000 1.146 100 G CA 0.874 46.017 45.100 0.072 0.000 0.769 100 G HN 0.299 nan 8.290 nan 0.000 0.547 101 L N -0.040 121.249 121.223 0.110 0.000 2.141 101 L HA -0.004 4.336 4.340 0.001 0.000 0.209 101 L C 2.878 179.868 176.870 0.199 0.000 1.094 101 L CA 0.968 55.915 54.840 0.178 0.000 0.763 101 L CB -0.267 41.861 42.059 0.115 0.000 0.908 101 L HN 0.303 nan 8.230 nan 0.000 0.437 102 E N -0.715 119.560 120.200 0.124 0.000 2.106 102 E HA -0.160 4.190 4.350 0.001 0.000 0.192 102 E C 2.049 178.707 176.600 0.097 0.000 0.984 102 E CA 1.649 58.104 56.400 0.091 0.000 0.806 102 E CB -0.045 29.692 29.700 0.062 0.000 0.750 102 E HN 0.418 nan 8.360 nan 0.000 0.458 103 T N 1.017 115.645 114.554 0.123 0.000 2.857 103 T HA -0.118 4.232 4.350 0.001 0.000 0.266 103 T C 1.478 176.295 174.700 0.196 0.000 1.048 103 T CA 0.775 62.953 62.100 0.131 0.000 1.139 103 T CB -0.300 68.645 68.868 0.129 0.000 0.874 103 T HN 0.168 nan 8.240 nan 0.000 0.455 104 F N 2.773 122.789 119.950 0.111 0.000 2.095 104 F HA -0.112 4.415 4.527 0.000 0.000 0.298 104 F C 1.788 177.706 175.800 0.196 0.000 1.104 104 F CA 1.267 59.365 58.000 0.163 0.000 1.232 104 F CB -0.852 38.178 39.000 0.051 0.000 0.987 104 F HN 0.127 nan 8.300 nan 0.000 0.475 105 N N 0.074 118.675 118.700 -0.164 0.000 2.166 105 N HA -0.175 4.565 4.740 0.001 0.000 0.186 105 N C 1.693 177.103 175.510 -0.167 0.000 1.019 105 N CA 1.358 54.248 53.050 -0.267 0.000 0.856 105 N CB -0.142 38.311 38.487 -0.056 0.000 0.993 105 N HN 0.336 nan 8.380 nan 0.000 0.426 106 K N -0.009 120.352 120.400 -0.064 0.000 2.097 106 K HA -0.024 4.296 4.320 0.001 0.000 0.205 106 K C 2.162 178.717 176.600 -0.075 0.000 1.050 106 K CA 1.037 57.296 56.287 -0.047 0.000 0.938 106 K CB -0.103 32.392 32.500 -0.008 0.000 0.718 106 K HN 0.218 nan 8.250 nan 0.000 0.442 107 G N 1.412 110.182 108.800 -0.051 0.000 2.402 107 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 107 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 107 G C 1.425 176.180 174.900 -0.241 0.000 1.162 107 G CA 0.327 45.337 45.100 -0.150 0.000 0.777 107 G HN 0.145 nan 8.290 nan 0.000 0.539 108 I N 0.693 121.173 120.570 -0.148 0.000 2.394 108 I HA -0.029 4.141 4.170 0.001 0.000 0.251 108 I C 2.353 178.438 176.117 -0.053 0.000 1.136 108 I CA 0.918 62.155 61.300 -0.104 0.000 1.425 108 I CB -0.041 37.739 38.000 -0.366 0.000 1.079 108 I HN 0.040 nan 8.210 nan 0.000 0.425 109 E N 0.236 120.383 120.200 -0.088 0.000 2.106 109 E HA -0.126 4.225 4.350 0.001 0.000 0.192 109 E C 2.383 178.957 176.600 -0.043 0.000 0.984 109 E CA 1.188 57.558 56.400 -0.049 0.000 0.806 109 E CB -0.275 29.393 29.700 -0.054 0.000 0.750 109 E HN 0.513 nan 8.360 nan 0.000 0.458 110 I N 0.074 120.597 120.570 -0.079 0.000 2.226 110 I HA -0.299 3.872 4.170 0.001 0.000 0.245 110 I C 2.392 178.456 176.117 -0.087 0.000 1.100 110 I CA 1.119 62.358 61.300 -0.101 0.000 1.374 110 I CB -0.298 37.611 38.000 -0.152 0.000 1.057 110 I HN 0.081 nan 8.210 nan 0.000 0.413 111 Y N 1.621 121.796 120.300 -0.209 0.000 2.181 111 Y HA -0.315 4.235 4.550 0.001 0.000 0.288 111 Y C 2.686 178.540 175.900 -0.076 0.000 1.146 111 Y CA 1.915 59.921 58.100 -0.156 0.000 1.164 111 Y CB -0.054 38.337 38.460 -0.115 0.000 0.982 111 Y HN -0.017 nan 8.280 nan 0.000 0.515 112 K N 0.552 121.051 120.400 0.165 0.000 2.057 112 K HA -0.258 4.062 4.320 0.001 0.000 0.207 112 K C 2.301 178.911 176.600 0.016 0.000 1.049 112 K CA 1.831 58.181 56.287 0.104 0.000 0.931 112 K CB -0.213 32.326 32.500 0.066 0.000 0.714 112 K HN 0.214 nan 8.250 nan 0.000 0.440 113 K N 0.439 120.826 120.400 -0.020 0.000 2.057 113 K HA -0.170 4.151 4.320 0.001 0.000 0.207 113 K C 2.161 178.717 176.600 -0.073 0.000 1.049 113 K CA 1.246 57.507 56.287 -0.044 0.000 0.931 113 K CB -0.138 32.331 32.500 -0.052 0.000 0.714 113 K HN 0.120 nan 8.250 nan 0.000 0.440 114 L N 1.055 122.205 121.223 -0.121 0.000 2.046 114 L HA -0.067 4.274 4.340 0.001 0.000 0.208 114 L C 2.206 178.979 176.870 -0.161 0.000 1.077 114 L CA 2.054 56.792 54.840 -0.170 0.000 0.747 114 L CB -0.756 41.140 42.059 -0.272 0.000 0.896 114 L HN 0.225 nan 8.230 nan 0.000 0.432 115 A N -0.432 122.293 122.820 -0.157 0.000 1.933 115 A HA -0.213 4.108 4.320 0.001 0.000 0.218 115 A C 2.041 179.599 177.584 -0.043 0.000 1.175 115 A CA 1.840 53.820 52.037 -0.095 0.000 0.628 115 A CB -0.752 18.245 19.000 -0.004 0.000 0.814 115 A HN 0.618 nan 8.150 nan 0.000 0.444 116 N N -0.006 118.676 118.700 -0.031 0.000 2.188 116 N HA -0.114 4.626 4.740 0.001 0.000 0.184 116 N C 1.620 177.112 175.510 -0.030 0.000 1.018 116 N CA 1.464 54.502 53.050 -0.019 0.000 0.858 116 N CB -0.389 38.090 38.487 -0.013 0.000 0.989 116 N HN 0.681 nan 8.380 nan 0.000 0.426 117 E N 0.440 120.612 120.200 -0.047 0.000 2.031 117 E HA -0.125 4.226 4.350 0.001 0.000 0.193 117 E C 2.058 178.630 176.600 -0.047 0.000 0.994 117 E CA 1.515 57.886 56.400 -0.048 0.000 0.800 117 E CB -0.058 29.604 29.700 -0.062 0.000 0.752 117 E HN 0.288 nan 8.360 nan 0.000 0.447 118 V N -0.114 119.764 119.914 -0.060 0.000 2.626 118 V HA -0.133 3.988 4.120 0.001 0.000 0.252 118 V C 2.090 178.165 176.094 -0.032 0.000 1.067 118 V CA 1.903 64.171 62.300 -0.054 0.000 1.081 118 V CB -1.007 30.771 31.823 -0.075 0.000 0.686 118 V HN 0.312 nan 8.190 nan 0.000 0.468 119 T N -3.162 111.377 114.554 -0.024 0.000 3.163 119 T HA 0.334 4.684 4.350 0.001 0.000 0.252 119 T C 1.767 176.462 174.700 -0.008 0.000 1.056 119 T CA 0.482 62.577 62.100 -0.009 0.000 0.947 119 T CB 0.192 69.061 68.868 0.002 0.000 1.016 119 T HN 0.569 nan 8.240 nan 0.000 0.554 120 G N 2.094 110.886 108.800 -0.014 0.000 2.475 120 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 120 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 120 G C 1.207 176.103 174.900 -0.008 0.000 1.125 120 G CA 0.889 45.982 45.100 -0.011 0.000 0.755 120 G HN 0.524 nan 8.290 nan 0.000 0.565 121 D N -0.034 120.361 120.400 -0.007 0.000 2.363 121 D HA 0.061 4.702 4.640 0.001 0.000 0.220 121 D C 0.894 177.193 176.300 -0.001 0.000 0.994 121 D CA 0.262 54.260 54.000 -0.005 0.000 0.890 121 D CB 0.333 41.130 40.800 -0.005 0.000 0.906 121 D HN 0.266 nan 8.370 nan 0.000 0.530 122 L N 1.298 122.521 121.223 0.001 0.000 2.295 122 L HA 0.191 4.531 4.340 0.001 0.000 0.285 122 L C 0.992 177.865 176.870 0.005 0.000 1.035 122 L CA -0.659 54.183 54.840 0.004 0.000 0.806 122 L CB 1.719 43.783 42.059 0.008 0.000 1.214 122 L HN -0.128 nan 8.230 nan 0.000 0.426 123 S N 1.144 116.847 115.700 0.006 0.000 2.617 123 S HA 0.128 4.598 4.470 0.001 0.000 0.259 123 S C 0.902 175.507 174.600 0.009 0.000 1.301 123 S CA -0.589 57.615 58.200 0.007 0.000 0.984 123 S CB 1.231 64.435 63.200 0.006 0.000 0.954 123 S HN 0.607 nan 8.310 nan 0.000 0.572 124 E N 0.956 121.162 120.200 0.010 0.000 2.077 124 E HA -0.147 4.204 4.350 0.001 0.000 0.193 124 E C 1.543 178.151 176.600 0.014 0.000 0.989 124 E CA 1.370 57.777 56.400 0.013 0.000 0.800 124 E CB -0.476 29.231 29.700 0.012 0.000 0.746 124 E HN 0.679 nan 8.360 nan 0.000 0.452 125 D N 0.605 121.012 120.400 0.012 0.000 2.097 125 D HA -0.140 4.500 4.640 0.001 0.000 0.195 125 D C 1.797 178.105 176.300 0.013 0.000 0.989 125 D CA 0.822 54.829 54.000 0.012 0.000 0.827 125 D CB -0.161 40.645 40.800 0.010 0.000 0.966 125 D HN 0.352 nan 8.370 nan 0.000 0.456 126 E N 0.492 120.699 120.200 0.012 0.000 2.110 126 E HA -0.110 4.241 4.350 0.001 0.000 0.193 126 E C 2.326 178.935 176.600 0.016 0.000 0.988 126 E CA 0.461 56.868 56.400 0.012 0.000 0.804 126 E CB 0.129 29.835 29.700 0.010 0.000 0.745 126 E HN 0.084 nan 8.360 nan 0.000 0.458 127 V N 1.662 121.586 119.914 0.017 0.000 2.343 127 V HA -0.245 3.875 4.120 0.001 0.000 0.247 127 V C 2.230 178.339 176.094 0.025 0.000 1.051 127 V CA 1.185 63.498 62.300 0.022 0.000 1.036 127 V CB -0.324 31.513 31.823 0.024 0.000 0.654 127 V HN 0.282 nan 8.190 nan 0.000 0.451 128 I N -0.529 120.054 120.570 0.022 0.000 2.179 128 I HA -0.206 3.964 4.170 0.001 0.000 0.242 128 I C 2.410 178.540 176.117 0.021 0.000 1.088 128 I CA 1.585 62.898 61.300 0.022 0.000 1.357 128 I CB -1.137 36.875 38.000 0.019 0.000 1.051 128 I HN 0.310 nan 8.210 nan 0.000 0.409 129 L N 0.587 121.821 121.223 0.018 0.000 2.012 129 L HA -0.175 4.166 4.340 0.001 0.000 0.210 129 L C 2.531 179.412 176.870 0.019 0.000 1.073 129 L CA 1.661 56.511 54.840 0.016 0.000 0.748 129 L CB -0.577 41.490 42.059 0.014 0.000 0.891 129 L HN -0.033 nan 8.230 nan 0.000 0.431 130 V N -0.825 119.102 119.914 0.021 0.000 2.307 130 V HA -0.266 3.855 4.120 0.001 0.000 0.245 130 V C 2.424 178.535 176.094 0.028 0.000 1.045 130 V CA 1.610 63.925 62.300 0.024 0.000 1.024 130 V CB -0.685 31.154 31.823 0.026 0.000 0.651 130 V HN 0.479 nan 8.190 nan 0.000 0.449 131 L N 0.774 122.016 121.223 0.032 0.000 1.989 131 L HA -0.215 4.126 4.340 0.001 0.000 0.211 131 L C 2.192 179.081 176.870 0.031 0.000 1.071 131 L CA 2.223 57.085 54.840 0.037 0.000 0.749 131 L CB -1.062 41.021 42.059 0.040 0.000 0.890 131 L HN 0.351 nan 8.230 nan 0.000 0.431 132 D N -0.458 119.958 120.400 0.026 0.000 2.182 132 D HA -0.194 4.447 4.640 0.001 0.000 0.201 132 D C 2.119 178.430 176.300 0.019 0.000 0.986 132 D CA 1.364 55.377 54.000 0.021 0.000 0.847 132 D CB -0.038 40.773 40.800 0.018 0.000 0.942 132 D HN 0.469 nan 8.370 nan 0.000 0.467 133 K N 0.490 120.901 120.400 0.019 0.000 2.044 133 K HA 0.011 4.332 4.320 0.001 0.000 0.204 133 K C 2.388 178.998 176.600 0.017 0.000 1.049 133 K CA 0.610 56.907 56.287 0.016 0.000 0.945 133 K CB -0.108 32.402 32.500 0.015 0.000 0.724 133 K HN 0.248 nan 8.250 nan 0.000 0.440 134 I N -1.408 119.176 120.570 0.023 0.000 2.756 134 I HA -0.106 4.065 4.170 0.001 0.000 0.262 134 I C 1.544 177.676 176.117 0.024 0.000 1.225 134 I CA 1.084 62.399 61.300 0.025 0.000 1.472 134 I CB -0.097 37.924 38.000 0.034 0.000 1.094 134 I HN -0.122 nan 8.210 nan 0.000 0.454 135 S N 1.394 117.108 115.700 0.024 0.000 2.423 135 S HA -0.048 4.422 4.470 0.001 0.000 0.231 135 S C 1.877 176.485 174.600 0.013 0.000 1.014 135 S CA 1.084 59.297 58.200 0.022 0.000 0.965 135 S CB -0.157 63.057 63.200 0.024 0.000 0.785 135 S HN 0.544 nan 8.310 nan 0.000 0.495 136 K N 0.929 121.336 120.400 0.011 0.000 2.116 136 K HA 0.143 4.463 4.320 0.001 0.000 0.203 136 K C 1.851 178.452 176.600 0.002 0.000 1.052 136 K CA 0.823 57.114 56.287 0.005 0.000 0.952 136 K CB -0.209 32.294 32.500 0.006 0.000 0.729 136 K HN 0.314 nan 8.250 nan 0.000 0.446 137 I N 1.077 121.649 120.570 0.004 0.000 2.226 137 I HA -0.272 3.898 4.170 0.001 0.000 0.245 137 I C 2.327 178.440 176.117 -0.007 0.000 1.100 137 I CA 0.742 62.041 61.300 -0.001 0.000 1.374 137 I CB -0.203 37.800 38.000 0.004 0.000 1.057 137 I HN 0.111 nan 8.210 nan 0.000 0.413 138 L N 1.299 122.521 121.223 -0.002 0.000 2.017 138 L HA -0.233 4.108 4.340 0.001 0.000 0.208 138 L C 2.473 179.333 176.870 -0.017 0.000 1.073 138 L CA 1.935 56.770 54.840 -0.009 0.000 0.745 138 L CB -0.732 41.329 42.059 0.004 0.000 0.894 138 L HN 0.099 nan 8.230 nan 0.000 0.432 139 K N -1.135 119.259 120.400 -0.010 0.000 2.032 139 K HA -0.208 4.113 4.320 0.001 0.000 0.209 139 K C 2.232 178.820 176.600 -0.020 0.000 1.048 139 K CA 1.312 57.591 56.287 -0.013 0.000 0.927 139 K CB -0.029 32.467 32.500 -0.007 0.000 0.712 139 K HN 0.208 nan 8.250 nan 0.000 0.441 140 R N 0.590 121.079 120.500 -0.018 0.000 2.066 140 R HA -0.101 4.239 4.340 0.001 0.000 0.232 140 R C 2.342 178.623 176.300 -0.032 0.000 1.131 140 R CA 1.030 57.117 56.100 -0.022 0.000 0.955 140 R CB -1.003 29.287 30.300 -0.017 0.000 0.851 140 R HN 0.313 nan 8.270 nan 0.000 0.432 141 I N 2.086 122.634 120.570 -0.037 0.000 2.361 141 I HA -0.187 3.983 4.170 0.001 0.000 0.251 141 I C 1.664 177.741 176.117 -0.068 0.000 1.133 141 I CA 1.522 62.790 61.300 -0.052 0.000 1.413 141 I CB -0.184 37.782 38.000 -0.056 0.000 1.073 141 I HN 0.176 nan 8.210 nan 0.000 0.424 142 E N -0.004 120.159 120.200 -0.062 0.000 2.208 142 E HA -0.195 4.156 4.350 0.001 0.000 0.193 142 E C 1.931 178.494 176.600 -0.062 0.000 0.988 142 E CA 1.077 57.434 56.400 -0.073 0.000 0.828 142 E CB -0.093 29.569 29.700 -0.063 0.000 0.763 142 E HN 0.644 nan 8.360 nan 0.000 0.478 143 E N 0.648 120.820 120.200 -0.047 0.000 2.107 143 E HA -0.108 4.243 4.350 0.001 0.000 0.191 143 E C 2.123 178.697 176.600 -0.043 0.000 0.982 143 E CA 0.649 57.026 56.400 -0.039 0.000 0.809 143 E CB 0.043 29.725 29.700 -0.029 0.000 0.756 143 E HN 0.251 nan 8.360 nan 0.000 0.459 144 I N 1.224 121.766 120.570 -0.047 0.000 2.233 144 I HA -0.229 3.941 4.170 0.001 0.000 0.243 144 I C 2.657 178.737 176.117 -0.062 0.000 1.093 144 I CA 1.185 62.456 61.300 -0.048 0.000 1.380 144 I CB -0.322 37.651 38.000 -0.045 0.000 1.067 144 I HN 0.102 nan 8.210 nan 0.000 0.413 145 S N -0.473 115.177 115.700 -0.083 0.000 2.419 145 S HA -0.077 4.394 4.470 0.001 0.000 0.233 145 S C 0.898 175.435 174.600 -0.106 0.000 1.016 145 S CA 0.611 58.743 58.200 -0.112 0.000 0.974 145 S CB -0.160 62.944 63.200 -0.161 0.000 0.786 145 S HN 0.487 nan 8.310 nan 0.000 0.492 146 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 146 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 146 Q CB 0.000 28.687 28.738 -0.086 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481