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 2rgz_1_A DATA FIRST_RESID 29 DATA SEQUENCE RMADLSELLK EGTKEAHDRA ENTQFVKDFL KGNIKKELFK LATTALYFTY DATA SEQUENCE SALEEEMERN KDHPAFAPLY FPMELHRKEA LTKDMEYFFG ENWEEQVQAP DATA SEQUENCE KAAQKYVERI HYIGQNEPEL LVAHAYTRYM GDLSGGQVLK KVAQRALKLP DATA SEQUENCE STGEGTQFYL FENVDNAQQF KQLYRARMNA LDLNMKTKER IVEEANKAFE DATA SEQUENCE YNMQIFNELD QAGS 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.302 176.300 0.004 0.000 0.893 29 R CA 0.000 56.102 56.100 0.003 0.000 0.921 29 R CB 0.000 30.302 30.300 0.004 0.000 0.687 30 M N 0.017 119.619 119.600 0.003 0.000 2.704 30 M HA 0.568 5.036 4.480 -0.020 0.000 0.215 30 M C 0.868 177.168 176.300 0.001 0.000 1.156 30 M CA 1.064 56.365 55.300 0.003 0.000 1.002 30 M CB 0.621 33.223 32.600 0.003 0.000 1.781 30 M HN 0.232 nan 8.290 nan 0.000 0.486 31 A N -1.389 121.431 122.820 -0.000 0.000 2.431 31 A HA 0.275 4.583 4.320 -0.020 0.000 0.239 31 A C 0.039 177.621 177.584 -0.003 0.000 1.230 31 A CA -0.477 51.559 52.037 -0.002 0.000 0.928 31 A CB 0.003 19.002 19.000 -0.001 0.000 1.006 31 A HN 0.443 nan 8.150 nan 0.000 0.520 32 D N 0.168 120.567 120.400 -0.002 0.000 2.345 32 D HA 0.157 4.785 4.640 -0.020 0.000 0.247 32 D C 1.277 177.572 176.300 -0.009 0.000 1.108 32 D CA -0.321 53.678 54.000 -0.003 0.000 0.894 32 D CB 1.523 42.324 40.800 0.002 0.000 1.203 32 D HN 0.094 nan 8.370 nan 0.000 0.430 33 L N 3.539 124.754 121.223 -0.014 0.000 2.051 33 L HA -0.297 4.031 4.340 -0.020 0.000 0.214 33 L C 2.194 179.034 176.870 -0.049 0.000 1.076 33 L CA 2.278 57.100 54.840 -0.030 0.000 0.758 33 L CB -1.029 41.014 42.059 -0.026 0.000 0.890 33 L HN 0.509 nan 8.230 nan 0.000 0.433 34 S N -1.909 113.781 115.700 -0.016 0.000 2.423 34 S HA -0.114 4.344 4.470 -0.020 0.000 0.231 34 S C 1.736 176.345 174.600 0.014 0.000 1.014 34 S CA 0.849 59.055 58.200 0.010 0.000 0.965 34 S CB -0.509 62.738 63.200 0.078 0.000 0.785 34 S HN 0.597 nan 8.310 nan 0.000 0.495 35 E N 1.788 121.993 120.200 0.007 0.000 2.033 35 E HA 0.067 4.405 4.350 -0.020 0.000 0.189 35 E C 2.241 178.838 176.600 -0.005 0.000 0.979 35 E CA 0.850 57.256 56.400 0.010 0.000 0.802 35 E CB -0.602 29.102 29.700 0.007 0.000 0.763 35 E HN 0.508 nan 8.360 nan 0.000 0.449 36 L N 0.864 122.076 121.223 -0.019 0.000 1.990 36 L HA -0.232 4.096 4.340 -0.020 0.000 0.213 36 L C 2.716 179.561 176.870 -0.042 0.000 1.072 36 L CA 1.158 55.982 54.840 -0.027 0.000 0.755 36 L CB -0.635 41.406 42.059 -0.030 0.000 0.889 36 L HN 0.096 nan 8.230 nan 0.000 0.432 37 L N -0.394 120.775 121.223 -0.089 0.000 2.079 37 L HA -0.258 4.070 4.340 -0.020 0.000 0.210 37 L C 2.742 179.598 176.870 -0.024 0.000 1.081 37 L CA 1.415 56.166 54.840 -0.149 0.000 0.752 37 L CB -0.485 41.291 42.059 -0.473 0.000 0.896 37 L HN 0.279 nan 8.230 nan 0.000 0.433 38 K N 0.352 120.769 120.400 0.029 0.000 2.001 38 K HA -0.191 4.117 4.320 -0.020 0.000 0.208 38 K C 1.961 178.577 176.600 0.025 0.000 1.048 38 K CA 1.565 57.900 56.287 0.081 0.000 0.932 38 K CB 0.043 32.589 32.500 0.076 0.000 0.715 38 K HN 0.318 nan 8.250 nan 0.000 0.437 39 E N -0.763 119.442 120.200 0.007 0.000 2.106 39 E HA -0.103 4.235 4.350 -0.020 0.000 0.192 39 E C 1.906 178.498 176.600 -0.014 0.000 0.984 39 E CA 0.930 57.328 56.400 -0.004 0.000 0.806 39 E CB -0.083 29.615 29.700 -0.004 0.000 0.750 39 E HN 0.511 nan 8.360 nan 0.000 0.458 40 G N 0.875 109.666 108.800 -0.015 0.000 2.509 40 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.218 40 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.218 40 G C 1.494 176.373 174.900 -0.035 0.000 1.124 40 G CA 1.397 46.484 45.100 -0.021 0.000 0.776 40 G HN 0.357 nan 8.290 nan 0.000 0.547 41 T N -3.009 111.518 114.554 -0.044 0.000 3.200 41 T HA 0.330 4.668 4.350 -0.020 0.000 0.284 41 T C 1.545 176.126 174.700 -0.198 0.000 1.009 41 T CA 0.079 62.091 62.100 -0.147 0.000 0.907 41 T CB 0.590 69.381 68.868 -0.129 0.000 1.120 41 T HN 0.181 nan 8.240 nan 0.000 0.534 42 K N 1.658 122.005 120.400 -0.088 0.000 2.009 42 K HA -0.184 4.124 4.320 -0.020 0.000 0.210 42 K C 1.847 178.419 176.600 -0.047 0.000 1.049 42 K CA 1.878 58.135 56.287 -0.050 0.000 0.929 42 K CB -0.048 32.438 32.500 -0.024 0.000 0.714 42 K HN 0.307 nan 8.250 nan 0.000 0.440 43 E N 0.320 120.484 120.200 -0.061 0.000 2.085 43 E HA -0.200 4.138 4.350 -0.020 0.000 0.194 43 E C 1.974 178.525 176.600 -0.082 0.000 0.994 43 E CA 1.339 57.709 56.400 -0.050 0.000 0.801 43 E CB -0.416 29.259 29.700 -0.043 0.000 0.743 43 E HN 0.456 nan 8.360 nan 0.000 0.453 44 A N 1.506 124.217 122.820 -0.180 0.000 1.969 44 A HA -0.206 4.102 4.320 -0.020 0.000 0.218 44 A C 2.143 179.563 177.584 -0.273 0.000 1.169 44 A CA 1.551 53.434 52.037 -0.257 0.000 0.635 44 A CB -0.759 17.973 19.000 -0.446 0.000 0.810 44 A HN 0.314 nan 8.150 nan 0.000 0.445 45 H N -0.015 118.808 119.070 -0.412 0.000 2.389 45 H HA -0.113 4.431 4.556 -0.020 0.000 0.299 45 H C 1.208 176.544 175.328 0.013 0.000 1.081 45 H CA 1.678 57.638 56.048 -0.147 0.000 1.345 45 H CB 0.027 29.737 29.762 -0.086 0.000 1.393 45 H HN 0.420 nan 8.280 nan 0.000 0.520 46 D N 0.517 120.959 120.400 0.069 0.000 2.097 46 D HA -0.126 4.502 4.640 -0.020 0.000 0.195 46 D C 2.442 178.753 176.300 0.020 0.000 0.989 46 D CA 0.743 54.776 54.000 0.056 0.000 0.827 46 D CB -0.223 40.604 40.800 0.046 0.000 0.966 46 D HN 0.364 nan 8.370 nan 0.000 0.456 47 R N 0.691 121.200 120.500 0.015 0.000 2.105 47 R HA -0.087 4.241 4.340 -0.020 0.000 0.239 47 R C 2.307 178.645 176.300 0.063 0.000 1.135 47 R CA 1.280 57.401 56.100 0.036 0.000 0.967 47 R CB -0.239 30.084 30.300 0.038 0.000 0.861 47 R HN 0.111 nan 8.270 nan 0.000 0.442 48 A N 1.402 124.265 122.820 0.072 0.000 1.877 48 A HA -0.199 4.109 4.320 -0.020 0.000 0.216 48 A C 1.895 179.486 177.584 0.012 0.000 1.186 48 A CA 1.458 53.570 52.037 0.126 0.000 0.620 48 A CB -0.360 18.749 19.000 0.182 0.000 0.822 48 A HN 0.344 nan 8.150 nan 0.000 0.443 49 E N 0.192 120.357 120.200 -0.059 0.000 2.110 49 E HA -0.150 4.188 4.350 -0.020 0.000 0.193 49 E C 0.974 177.564 176.600 -0.017 0.000 0.988 49 E CA 1.195 57.571 56.400 -0.040 0.000 0.804 49 E CB -0.186 29.512 29.700 -0.003 0.000 0.745 49 E HN 0.576 nan 8.360 nan 0.000 0.458 50 N N 0.402 119.102 118.700 -0.000 0.000 2.280 50 N HA -0.025 4.703 4.740 -0.020 0.000 0.192 50 N C 0.178 175.693 175.510 0.010 0.000 1.109 50 N CA 0.217 53.270 53.050 0.005 0.000 0.855 50 N CB 0.603 39.099 38.487 0.015 0.000 0.974 50 N HN -0.026 nan 8.380 nan 0.000 0.482 51 T N 1.011 115.574 114.554 0.016 0.000 2.902 51 T HA -0.045 4.293 4.350 -0.020 0.000 0.301 51 T C 1.409 176.120 174.700 0.019 0.000 1.012 51 T CA 0.027 62.153 62.100 0.044 0.000 1.151 51 T CB 1.056 69.986 68.868 0.104 0.000 0.946 51 T HN 0.025 nan 8.240 nan 0.000 0.542 52 Q N 3.919 123.750 119.800 0.051 0.000 2.173 52 Q HA -0.137 4.191 4.340 -0.020 0.000 0.208 52 Q C 1.523 177.545 176.000 0.037 0.000 0.989 52 Q CA 2.020 57.848 55.803 0.042 0.000 0.872 52 Q CB -0.571 28.205 28.738 0.064 0.000 0.909 52 Q HN 0.875 nan 8.270 nan 0.000 0.420 53 F N -1.065 118.861 119.950 -0.040 0.000 2.186 53 F HA -0.117 4.398 4.527 -0.020 0.000 0.299 53 F C 1.736 177.473 175.800 -0.106 0.000 1.090 53 F CA 1.106 59.078 58.000 -0.046 0.000 1.307 53 F CB -0.215 38.767 39.000 -0.031 0.000 1.019 53 F HN -0.051 nan 8.300 nan 0.000 0.489 54 V N 0.869 120.602 119.914 -0.301 0.000 2.358 54 V HA -0.267 3.841 4.120 -0.020 0.000 0.246 54 V C 2.351 178.342 176.094 -0.172 0.000 1.047 54 V CA 2.135 64.231 62.300 -0.340 0.000 1.035 54 V CB -0.604 31.024 31.823 -0.325 0.000 0.658 54 V HN 0.264 nan 8.190 nan 0.000 0.452 55 K N -0.237 120.088 120.400 -0.125 0.000 2.057 55 K HA -0.168 4.140 4.320 -0.020 0.000 0.206 55 K C 1.849 178.384 176.600 -0.109 0.000 1.050 55 K CA 1.585 57.822 56.287 -0.084 0.000 0.935 55 K CB -0.298 32.170 32.500 -0.053 0.000 0.715 55 K HN 0.421 nan 8.250 nan 0.000 0.439 56 D N 0.229 120.546 120.400 -0.137 0.000 2.264 56 D HA -0.120 4.508 4.640 -0.020 0.000 0.208 56 D C 1.563 177.745 176.300 -0.196 0.000 0.966 56 D CA 0.700 54.614 54.000 -0.143 0.000 0.864 56 D CB -0.058 40.676 40.800 -0.110 0.000 0.933 56 D HN 0.076 nan 8.370 nan 0.000 0.499 57 F N 1.383 121.078 119.950 -0.424 0.000 2.074 57 F HA -0.046 4.469 4.527 -0.019 0.000 0.293 57 F C 2.129 177.788 175.800 -0.236 0.000 1.116 57 F CA 0.934 58.692 58.000 -0.403 0.000 1.212 57 F CB -0.495 38.174 39.000 -0.550 0.000 0.998 57 F HN -0.187 nan 8.300 nan 0.000 0.471 58 L N 0.402 121.506 121.223 -0.198 0.000 2.137 58 L HA -0.278 4.050 4.340 -0.020 0.000 0.213 58 L C 2.133 178.842 176.870 -0.268 0.000 1.085 58 L CA 1.642 56.347 54.840 -0.225 0.000 0.760 58 L CB -0.696 41.330 42.059 -0.054 0.000 0.893 58 L HN 0.172 nan 8.230 nan 0.000 0.434 59 K N -0.287 119.975 120.400 -0.229 0.000 2.459 59 K HA 0.097 4.405 4.320 -0.020 0.000 0.193 59 K C 1.119 177.581 176.600 -0.229 0.000 1.030 59 K CA 0.577 56.751 56.287 -0.187 0.000 1.026 59 K CB 0.191 32.613 32.500 -0.131 0.000 0.809 59 K HN 0.402 nan 8.250 nan 0.000 0.504 60 G N 1.907 110.502 108.800 -0.342 0.000 2.171 60 G HA2 -0.208 3.741 3.960 -0.020 0.000 0.238 60 G HA3 -0.208 3.741 3.960 -0.020 0.000 0.238 60 G C 0.255 175.017 174.900 -0.230 0.000 1.039 60 G CA 0.070 44.964 45.100 -0.344 0.000 0.759 60 G HN 0.261 nan 8.290 nan 0.000 0.501 61 N N -0.634 117.948 118.700 -0.197 0.000 2.424 61 N HA 0.093 4.821 4.740 -0.020 0.000 0.178 61 N C 0.723 176.191 175.510 -0.070 0.000 1.060 61 N CA 0.357 53.339 53.050 -0.113 0.000 0.901 61 N CB 0.392 38.827 38.487 -0.088 0.000 0.979 61 N HN 0.454 nan 8.380 nan 0.000 0.451 62 I N 2.065 122.593 120.570 -0.070 0.000 2.396 62 I HA 0.045 4.203 4.170 -0.020 0.000 0.289 62 I C 0.937 177.075 176.117 0.035 0.000 1.056 62 I CA -0.162 61.169 61.300 0.050 0.000 1.365 62 I CB 0.668 38.784 38.000 0.193 0.000 1.407 62 I HN -0.193 nan 8.210 nan 0.000 0.509 63 K N 4.604 125.036 120.400 0.054 0.000 2.525 63 K HA 0.197 4.505 4.320 -0.020 0.000 0.262 63 K C 1.170 177.798 176.600 0.046 0.000 1.049 63 K CA -0.571 55.729 56.287 0.021 0.000 0.961 63 K CB 0.509 33.021 32.500 0.020 0.000 1.258 63 K HN 0.380 nan 8.250 nan 0.000 0.501 64 K N 0.897 121.301 120.400 0.007 0.000 2.062 64 K HA -0.129 4.179 4.320 -0.020 0.000 0.205 64 K C 1.721 178.307 176.600 -0.023 0.000 1.051 64 K CA 1.295 57.570 56.287 -0.020 0.000 0.941 64 K CB 0.196 32.668 32.500 -0.046 0.000 0.719 64 K HN 0.327 nan 8.250 nan 0.000 0.440 65 E N 0.729 120.928 120.200 -0.002 0.000 2.110 65 E HA -0.174 4.164 4.350 -0.020 0.000 0.193 65 E C 1.798 178.432 176.600 0.056 0.000 0.988 65 E CA 0.738 57.137 56.400 -0.001 0.000 0.804 65 E CB -0.098 29.616 29.700 0.023 0.000 0.745 65 E HN 0.211 nan 8.360 nan 0.000 0.458 66 L N -0.113 121.183 121.223 0.121 0.000 2.478 66 L HA 0.005 4.333 4.340 -0.020 0.000 0.223 66 L C 1.732 178.751 176.870 0.248 0.000 1.140 66 L CA 0.803 55.757 54.840 0.191 0.000 0.842 66 L CB -0.283 41.934 42.059 0.265 0.000 0.953 66 L HN -0.030 nan 8.230 nan 0.000 0.452 67 F N -0.309 119.654 119.950 0.023 0.000 2.317 67 F HA 0.016 4.531 4.527 -0.020 0.000 0.293 67 F C 2.200 177.920 175.800 -0.134 0.000 1.085 67 F CA 1.043 59.035 58.000 -0.013 0.000 1.390 67 F CB 0.004 38.937 39.000 -0.112 0.000 1.077 67 F HN -0.045 nan 8.300 nan 0.000 0.517 68 K N 0.094 120.369 120.400 -0.207 0.000 2.148 68 K HA -0.098 4.210 4.320 -0.020 0.000 0.204 68 K C 2.000 178.639 176.600 0.065 0.000 1.050 68 K CA 1.361 57.499 56.287 -0.249 0.000 0.942 68 K CB -0.180 32.036 32.500 -0.473 0.000 0.724 68 K HN 0.328 nan 8.250 nan 0.000 0.446 69 L N -0.046 121.213 121.223 0.060 0.000 2.162 69 L HA -0.035 4.293 4.340 -0.020 0.000 0.205 69 L C 2.471 179.348 176.870 0.012 0.000 1.086 69 L CA 0.546 55.443 54.840 0.095 0.000 0.778 69 L CB -0.369 41.745 42.059 0.092 0.000 0.928 69 L HN 0.156 nan 8.230 nan 0.000 0.446 70 A N 0.021 122.815 122.820 -0.044 0.000 1.865 70 A HA -0.232 4.076 4.320 -0.020 0.000 0.217 70 A C 2.341 179.830 177.584 -0.160 0.000 1.191 70 A CA 2.559 54.549 52.037 -0.078 0.000 0.623 70 A CB -1.022 17.966 19.000 -0.019 0.000 0.826 70 A HN 0.381 nan 8.150 nan 0.000 0.444 71 T N -0.172 114.207 114.554 -0.291 0.000 2.652 71 T HA -0.150 4.188 4.350 -0.020 0.000 0.267 71 T C 2.026 176.628 174.700 -0.163 0.000 1.039 71 T CA 1.993 63.906 62.100 -0.312 0.000 1.153 71 T CB -0.855 67.841 68.868 -0.286 0.000 0.863 71 T HN 0.553 nan 8.240 nan 0.000 0.428 72 T N 2.157 116.688 114.554 -0.038 0.000 2.620 72 T HA -0.205 4.133 4.350 -0.020 0.000 0.267 72 T C 2.343 177.094 174.700 0.085 0.000 1.044 72 T CA 1.568 63.668 62.100 0.000 0.000 1.161 72 T CB -0.749 68.169 68.868 0.083 0.000 0.862 72 T HN 0.484 nan 8.240 nan 0.000 0.438 73 A N 1.203 124.080 122.820 0.095 0.000 1.865 73 A HA -0.052 4.256 4.320 -0.020 0.000 0.217 73 A C 2.245 179.882 177.584 0.088 0.000 1.191 73 A CA 1.343 53.465 52.037 0.143 0.000 0.623 73 A CB -0.970 18.062 19.000 0.054 0.000 0.826 73 A HN 0.346 nan 8.150 nan 0.000 0.444 74 L N -1.424 119.778 121.223 -0.035 0.000 1.997 74 L HA -0.225 4.103 4.340 -0.020 0.000 0.216 74 L C 2.316 179.146 176.870 -0.066 0.000 1.074 74 L CA 2.360 57.138 54.840 -0.103 0.000 0.763 74 L CB -1.461 40.309 42.059 -0.481 0.000 0.890 74 L HN 0.614 nan 8.230 nan 0.000 0.434 75 Y N -0.595 119.539 120.300 -0.276 0.000 1.979 75 Y HA -0.391 4.147 4.550 -0.019 0.000 0.262 75 Y C 2.378 178.194 175.900 -0.140 0.000 1.142 75 Y CA 1.897 59.828 58.100 -0.282 0.000 1.096 75 Y CB -0.915 37.306 38.460 -0.399 0.000 0.958 75 Y HN 0.135 nan 8.280 nan 0.000 0.484 76 F N 0.472 120.354 119.950 -0.113 0.000 2.052 76 F HA -0.374 4.141 4.527 -0.021 0.000 0.297 76 F C 2.737 178.333 175.800 -0.340 0.000 1.166 76 F CA 2.526 60.391 58.000 -0.225 0.000 1.218 76 F CB -1.575 37.393 39.000 -0.055 0.000 0.943 76 F HN 0.045 nan 8.300 nan 0.000 0.521 77 T N -1.221 113.263 114.554 -0.117 0.000 2.714 77 T HA -0.299 4.039 4.350 -0.020 0.000 0.268 77 T C 1.736 176.137 174.700 -0.498 0.000 1.036 77 T CA 2.062 63.871 62.100 -0.484 0.000 1.148 77 T CB -0.609 67.790 68.868 -0.782 0.000 0.856 77 T HN 0.228 nan 8.240 nan 0.000 0.462 78 Y N 0.213 120.295 120.300 -0.363 0.000 2.337 78 Y HA 0.046 4.584 4.550 -0.020 0.000 0.293 78 Y C 2.898 178.624 175.900 -0.291 0.000 1.123 78 Y CA 0.921 58.843 58.100 -0.297 0.000 1.201 78 Y CB -0.349 37.964 38.460 -0.244 0.000 1.011 78 Y HN 0.166 nan 8.280 nan 0.000 0.545 79 S N -0.147 115.382 115.700 -0.286 0.000 2.355 79 S HA -0.176 4.282 4.470 -0.020 0.000 0.222 79 S C 2.322 176.805 174.600 -0.194 0.000 1.031 79 S CA 1.123 59.127 58.200 -0.328 0.000 0.993 79 S CB -0.529 62.260 63.200 -0.685 0.000 0.859 79 S HN 0.418 nan 8.310 nan 0.000 0.453 80 A N 1.523 124.213 122.820 -0.217 0.000 1.877 80 A HA 0.006 4.314 4.320 -0.020 0.000 0.216 80 A C 2.166 179.594 177.584 -0.259 0.000 1.186 80 A CA 1.687 53.595 52.037 -0.215 0.000 0.620 80 A CB -1.009 17.769 19.000 -0.370 0.000 0.822 80 A HN 0.572 nan 8.150 nan 0.000 0.443 81 L N 0.018 121.053 121.223 -0.314 0.000 2.083 81 L HA -0.124 4.204 4.340 -0.020 0.000 0.209 81 L C 2.015 178.804 176.870 -0.135 0.000 1.083 81 L CA 2.377 57.057 54.840 -0.267 0.000 0.752 81 L CB -0.648 41.212 42.059 -0.331 0.000 0.899 81 L HN 0.523 nan 8.230 nan 0.000 0.433 82 E N -0.992 119.132 120.200 -0.128 0.000 2.216 82 E HA -0.201 4.137 4.350 -0.020 0.000 0.192 82 E C 1.971 178.577 176.600 0.010 0.000 0.988 82 E CA 0.838 57.143 56.400 -0.158 0.000 0.834 82 E CB 0.080 29.593 29.700 -0.310 0.000 0.772 82 E HN 0.612 nan 8.360 nan 0.000 0.479 83 E N 0.688 120.889 120.200 0.002 0.000 2.107 83 E HA -0.177 4.161 4.350 -0.020 0.000 0.191 83 E C 1.611 178.234 176.600 0.037 0.000 0.982 83 E CA 0.747 57.179 56.400 0.054 0.000 0.809 83 E CB 0.285 30.019 29.700 0.057 0.000 0.756 83 E HN 0.086 nan 8.360 nan 0.000 0.459 84 E N 0.159 120.347 120.200 -0.020 0.000 2.107 84 E HA -0.133 4.206 4.350 -0.020 0.000 0.191 84 E C 2.010 178.539 176.600 -0.119 0.000 0.982 84 E CA 0.931 57.289 56.400 -0.069 0.000 0.809 84 E CB -0.124 29.491 29.700 -0.140 0.000 0.756 84 E HN 0.453 nan 8.360 nan 0.000 0.459 85 M N 0.225 119.778 119.600 -0.078 0.000 2.349 85 M HA -0.095 4.373 4.480 -0.020 0.000 0.266 85 M C 2.025 178.430 176.300 0.174 0.000 1.076 85 M CA 0.896 56.160 55.300 -0.061 0.000 1.126 85 M CB -0.023 32.710 32.600 0.221 0.000 1.392 85 M HN -0.088 nan 8.290 nan 0.000 0.440 86 E N 0.871 121.205 120.200 0.223 0.000 2.338 86 E HA -0.149 4.189 4.350 -0.020 0.000 0.197 86 E C 1.910 178.529 176.600 0.032 0.000 1.007 86 E CA 1.114 57.650 56.400 0.228 0.000 0.849 86 E CB -0.036 29.813 29.700 0.247 0.000 0.774 86 E HN 0.296 nan 8.360 nan 0.000 0.506 87 R N -0.090 120.409 120.500 -0.002 0.000 2.066 87 R HA 0.081 4.409 4.340 -0.020 0.000 0.224 87 R C 0.835 177.104 176.300 -0.052 0.000 1.122 87 R CA 1.185 57.266 56.100 -0.032 0.000 0.974 87 R CB 0.014 30.293 30.300 -0.035 0.000 0.871 87 R HN 0.155 nan 8.270 nan 0.000 0.435 88 N N 1.948 120.605 118.700 -0.071 0.000 2.322 88 N HA -0.038 4.690 4.740 -0.020 0.000 0.216 88 N C 0.650 176.193 175.510 0.055 0.000 1.144 88 N CA 0.158 53.207 53.050 -0.001 0.000 0.830 88 N CB 0.551 39.004 38.487 -0.057 0.000 1.034 88 N HN 0.384 nan 8.380 nan 0.000 0.484 89 K N 0.019 120.319 120.400 -0.166 0.000 2.366 89 K HA -0.127 4.181 4.320 -0.020 0.000 0.202 89 K C 0.098 176.521 176.600 -0.295 0.000 1.045 89 K CA 1.365 57.303 56.287 -0.581 0.000 0.934 89 K CB 0.164 31.948 32.500 -1.193 0.000 0.746 89 K HN -0.036 nan 8.250 nan 0.000 0.470 90 D N 0.026 120.364 120.400 -0.104 0.000 2.599 90 D HA 0.026 4.654 4.640 -0.020 0.000 0.249 90 D C -0.703 175.611 176.300 0.024 0.000 1.313 90 D CA -0.198 53.771 54.000 -0.051 0.000 0.815 90 D CB 0.181 40.936 40.800 -0.075 0.000 1.077 90 D HN 0.254 nan 8.370 nan 0.000 0.492 91 H N 1.558 120.637 119.070 0.015 0.000 2.610 91 H HA 0.143 4.693 4.556 -0.010 0.000 0.336 91 H C -1.686 173.665 175.328 0.037 0.000 1.087 91 H CA -1.472 54.596 56.048 0.033 0.000 1.405 91 H CB 1.925 31.724 29.762 0.062 0.000 1.460 91 H HN -0.220 nan 8.280 nan 0.000 0.538 92 P HA -0.131 nan 4.420 nan 0.000 0.216 92 P C 0.566 178.029 177.300 0.272 0.000 1.150 92 P CA 2.095 65.295 63.100 0.167 0.000 0.843 92 P CB 0.166 31.884 31.700 0.029 0.000 0.787 93 A N -3.679 119.451 122.820 0.517 0.000 2.307 93 A HA 0.181 4.489 4.320 -0.020 0.000 0.218 93 A C 1.311 178.977 177.584 0.135 0.000 1.228 93 A CA 0.284 52.418 52.037 0.162 0.000 0.857 93 A CB -1.025 17.981 19.000 0.009 0.000 0.897 93 A HN 0.231 nan 8.150 nan 0.000 0.495 94 F N -2.555 117.402 119.950 0.012 0.000 2.959 94 F HA 0.341 4.855 4.527 -0.023 0.000 0.393 94 F C 1.851 177.656 175.800 0.008 0.000 0.957 94 F CA 0.312 58.307 58.000 -0.008 0.000 1.049 94 F CB -0.370 38.609 39.000 -0.034 0.000 1.189 94 F HN 0.137 nan 8.300 nan 0.000 0.563 95 A N 1.928 124.736 122.820 -0.019 0.000 1.893 95 A HA -0.270 4.038 4.320 -0.020 0.000 0.222 95 A C -0.431 176.981 177.584 -0.286 0.000 1.309 95 A CA 2.902 54.875 52.037 -0.106 0.000 0.681 95 A CB -2.247 16.724 19.000 -0.049 0.000 0.842 95 A HN 0.395 nan 8.150 nan 0.000 0.468 96 P HA -0.097 nan 4.420 nan 0.000 0.216 96 P C 1.378 178.265 177.300 -0.688 0.000 1.153 96 P CA 1.012 63.854 63.100 -0.429 0.000 0.848 96 P CB -0.216 31.310 31.700 -0.290 0.000 0.787 97 L N -2.877 117.916 121.223 -0.717 0.000 2.261 97 L HA -0.155 4.173 4.340 -0.020 0.000 0.216 97 L C 1.440 177.987 176.870 -0.538 0.000 1.114 97 L CA 0.432 54.859 54.840 -0.687 0.000 0.777 97 L CB -1.134 40.430 42.059 -0.825 0.000 0.910 97 L HN 0.032 nan 8.230 nan 0.000 0.440 98 Y N 0.231 120.005 120.300 -0.877 0.000 2.717 98 Y HA -0.082 4.459 4.550 -0.016 0.000 0.330 98 Y C -0.023 175.612 175.900 -0.442 0.000 1.217 98 Y CA 0.237 58.140 58.100 -0.328 0.000 1.506 98 Y CB 0.177 38.531 38.460 -0.176 0.000 1.268 98 Y HN -0.071 nan 8.280 nan 0.000 0.561 99 F N 7.575 127.287 119.950 -0.396 0.000 2.453 99 F HA 0.198 4.717 4.527 -0.014 0.000 0.382 99 F C -1.748 173.780 175.800 -0.453 0.000 1.495 99 F CA -1.351 56.461 58.000 -0.313 0.000 1.071 99 F CB 0.457 39.448 39.000 -0.015 0.000 1.577 99 F HN 0.405 nan 8.300 nan 0.000 0.508 100 P HA -0.277 nan 4.420 nan 0.000 0.218 100 P C 1.832 178.900 177.300 -0.386 0.000 1.146 100 P CA 1.621 64.090 63.100 -1.051 0.000 0.820 100 P CB 0.343 31.429 31.700 -1.023 0.000 0.778 101 M N -0.192 119.303 119.600 -0.175 0.000 2.123 101 M HA -0.138 4.330 4.480 -0.020 0.000 0.263 101 M C 1.681 177.997 176.300 0.026 0.000 1.069 101 M CA 2.008 57.285 55.300 -0.037 0.000 1.133 101 M CB -0.198 32.410 32.600 0.012 0.000 1.356 101 M HN -0.211 nan 8.290 nan 0.000 0.415 102 E N 0.306 120.555 120.200 0.083 0.000 2.122 102 E HA 0.023 4.361 4.350 -0.020 0.000 0.190 102 E C 1.803 178.463 176.600 0.101 0.000 0.977 102 E CA 1.049 57.470 56.400 0.036 0.000 0.820 102 E CB -0.013 29.710 29.700 0.039 0.000 0.770 102 E HN 0.479 nan 8.360 nan 0.000 0.462 103 L N -0.619 120.714 121.223 0.183 0.000 2.356 103 L HA 0.168 4.496 4.340 -0.020 0.000 0.193 103 L C 0.587 177.749 176.870 0.486 0.000 1.087 103 L CA -0.103 54.938 54.840 0.335 0.000 0.817 103 L CB -0.564 41.516 42.059 0.035 0.000 1.035 103 L HN 0.123 nan 8.230 nan 0.000 0.482 104 H N 2.201 121.373 119.070 0.169 0.000 3.185 104 H HA -0.117 4.427 4.556 -0.020 0.000 0.292 104 H C 0.413 175.874 175.328 0.221 0.000 0.923 104 H CA -0.230 55.965 56.048 0.245 0.000 1.364 104 H CB 0.726 30.573 29.762 0.142 0.000 1.243 104 H HN 0.177 nan 8.280 nan 0.000 0.570 105 R N 3.558 124.258 120.500 0.333 0.000 2.335 105 R HA -0.014 4.314 4.340 -0.020 0.000 0.210 105 R C 1.962 178.299 176.300 0.062 0.000 0.892 105 R CA 0.060 56.235 56.100 0.125 0.000 1.048 105 R CB -0.171 30.165 30.300 0.061 0.000 1.067 105 R HN 0.594 nan 8.270 nan 0.000 0.524 106 K N 1.743 122.195 120.400 0.087 0.000 2.113 106 K HA -0.186 4.122 4.320 -0.020 0.000 0.208 106 K C 1.710 178.346 176.600 0.060 0.000 1.047 106 K CA 1.692 58.008 56.287 0.048 0.000 0.928 106 K CB 0.091 32.620 32.500 0.049 0.000 0.716 106 K HN 0.151 nan 8.250 nan 0.000 0.446 107 E N -0.762 119.479 120.200 0.067 0.000 2.274 107 E HA -0.133 4.205 4.350 -0.020 0.000 0.194 107 E C 1.513 178.109 176.600 -0.007 0.000 0.996 107 E CA 0.720 57.144 56.400 0.040 0.000 0.840 107 E CB 0.070 29.799 29.700 0.048 0.000 0.772 107 E HN 0.461 nan 8.360 nan 0.000 0.491 108 A N 0.700 123.510 122.820 -0.017 0.000 1.861 108 A HA -0.049 4.259 4.320 -0.020 0.000 0.212 108 A C 1.987 179.531 177.584 -0.066 0.000 1.199 108 A CA 0.312 52.323 52.037 -0.044 0.000 0.613 108 A CB -0.353 18.613 19.000 -0.056 0.000 0.846 108 A HN 0.202 nan 8.150 nan 0.000 0.446 109 L N 0.447 121.613 121.223 -0.096 0.000 2.012 109 L HA -0.170 4.158 4.340 -0.020 0.000 0.210 109 L C 2.692 179.411 176.870 -0.252 0.000 1.073 109 L CA 2.527 57.240 54.840 -0.213 0.000 0.748 109 L CB -2.029 39.886 42.059 -0.239 0.000 0.891 109 L HN 0.380 nan 8.230 nan 0.000 0.431 110 T N -0.197 114.229 114.554 -0.213 0.000 2.624 110 T HA -0.267 4.071 4.350 -0.020 0.000 0.268 110 T C 1.917 176.396 174.700 -0.367 0.000 1.041 110 T CA 1.651 63.521 62.100 -0.384 0.000 1.159 110 T CB -0.142 68.642 68.868 -0.140 0.000 0.863 110 T HN 0.313 nan 8.240 nan 0.000 0.434 111 K N 0.532 120.819 120.400 -0.188 0.000 2.209 111 K HA -0.093 4.215 4.320 -0.020 0.000 0.204 111 K C 1.920 178.435 176.600 -0.140 0.000 1.048 111 K CA 1.163 57.368 56.287 -0.137 0.000 0.940 111 K CB -0.057 32.393 32.500 -0.083 0.000 0.729 111 K HN 0.300 nan 8.250 nan 0.000 0.451 112 D N 0.278 120.590 120.400 -0.148 0.000 2.194 112 D HA -0.054 4.574 4.640 -0.020 0.000 0.204 112 D C 1.766 178.049 176.300 -0.029 0.000 0.964 112 D CA 0.864 54.824 54.000 -0.068 0.000 0.846 112 D CB 0.112 40.919 40.800 0.011 0.000 0.962 112 D HN 0.069 nan 8.370 nan 0.000 0.490 113 M N 0.333 119.781 119.600 -0.254 0.000 2.394 113 M HA -0.041 4.428 4.480 -0.020 0.000 0.264 113 M C 1.806 177.965 176.300 -0.234 0.000 1.073 113 M CA 0.903 56.014 55.300 -0.315 0.000 1.111 113 M CB -0.548 31.341 32.600 -1.184 0.000 1.401 113 M HN 0.012 nan 8.290 nan 0.000 0.448 114 E N -0.902 119.123 120.200 -0.292 0.000 2.107 114 E HA -0.182 4.156 4.350 -0.020 0.000 0.191 114 E C 1.804 178.430 176.600 0.043 0.000 0.982 114 E CA 0.838 57.192 56.400 -0.077 0.000 0.809 114 E CB -0.028 29.635 29.700 -0.061 0.000 0.756 114 E HN 0.416 nan 8.360 nan 0.000 0.459 115 Y N -0.446 119.760 120.300 -0.157 0.000 2.133 115 Y HA -0.197 4.341 4.550 -0.020 0.000 0.287 115 Y C 1.520 177.282 175.900 -0.229 0.000 1.134 115 Y CA 1.575 59.523 58.100 -0.254 0.000 1.133 115 Y CB -0.160 38.014 38.460 -0.476 0.000 0.987 115 Y HN 0.014 nan 8.280 nan 0.000 0.502 116 F N -1.572 118.406 119.950 0.047 0.000 2.118 116 F HA -0.058 4.457 4.527 -0.020 0.000 0.293 116 F C 1.967 177.658 175.800 -0.181 0.000 1.102 116 F CA 1.367 59.286 58.000 -0.136 0.000 1.247 116 F CB -1.121 37.781 39.000 -0.163 0.000 1.017 116 F HN -0.049 nan 8.300 nan 0.000 0.475 117 F N -0.359 119.722 119.950 0.218 0.000 2.387 117 F HA 0.399 4.914 4.527 -0.020 0.000 0.294 117 F C 1.449 177.334 175.800 0.140 0.000 1.093 117 F CA 0.701 58.807 58.000 0.178 0.000 1.420 117 F CB -0.610 38.536 39.000 0.243 0.000 1.086 117 F HN 0.054 nan 8.300 nan 0.000 0.531 118 G N 0.327 109.315 108.800 0.313 0.000 2.663 118 G HA2 -0.182 3.766 3.960 -0.020 0.000 0.686 118 G HA3 -0.182 3.766 3.960 -0.020 0.000 0.686 118 G C 0.305 175.401 174.900 0.327 0.000 1.288 118 G CA -0.475 44.753 45.100 0.214 0.000 0.836 118 G HN -0.027 nan 8.290 nan 0.000 0.584 119 E N 0.354 120.699 120.200 0.242 0.000 2.233 119 E HA -0.215 4.123 4.350 -0.020 0.000 0.199 119 E C 2.324 179.035 176.600 0.184 0.000 1.004 119 E CA 2.017 58.581 56.400 0.272 0.000 0.819 119 E CB -0.285 29.498 29.700 0.138 0.000 0.738 119 E HN 0.672 nan 8.360 nan 0.000 0.478 120 N N 0.906 119.675 118.700 0.116 0.000 2.459 120 N HA -0.154 4.574 4.740 -0.020 0.000 0.181 120 N C 1.835 177.276 175.510 -0.116 0.000 1.046 120 N CA 1.027 54.066 53.050 -0.018 0.000 0.904 120 N CB -1.098 37.407 38.487 0.030 0.000 0.964 120 N HN 0.382 nan 8.380 nan 0.000 0.444 121 W N 1.550 122.833 121.300 -0.029 0.000 2.235 121 W HA -0.376 4.271 4.660 -0.021 0.000 0.330 121 W C 1.293 177.633 176.519 -0.299 0.000 1.329 121 W CA 1.745 58.993 57.345 -0.161 0.000 1.337 121 W CB -1.165 28.211 29.460 -0.140 0.000 1.115 121 W HN 0.282 nan 8.180 nan 0.000 0.491 122 E N 1.404 120.617 120.200 -1.646 0.000 2.070 122 E HA -0.276 4.062 4.350 -0.020 0.000 0.197 122 E C 1.999 178.186 176.600 -0.688 0.000 1.004 122 E CA 2.632 58.082 56.400 -1.583 0.000 0.805 122 E CB -0.481 28.343 29.700 -1.460 0.000 0.744 122 E HN 0.590 nan 8.360 nan 0.000 0.451 123 E N -0.260 119.664 120.200 -0.460 0.000 2.322 123 E HA -0.112 4.226 4.350 -0.020 0.000 0.195 123 E C 0.753 177.247 176.600 -0.177 0.000 1.198 123 E CA 0.206 56.453 56.400 -0.255 0.000 1.132 123 E CB 0.221 29.813 29.700 -0.180 0.000 1.213 123 E HN 0.391 nan 8.360 nan 0.000 0.450 124 Q N -0.233 119.437 119.800 -0.216 0.000 2.330 124 Q HA 0.115 4.443 4.340 -0.020 0.000 0.254 124 Q C 0.434 176.351 176.000 -0.137 0.000 0.777 124 Q CA -0.104 55.619 55.803 -0.133 0.000 0.972 124 Q CB 0.899 29.581 28.738 -0.094 0.000 1.236 124 Q HN 0.104 nan 8.270 nan 0.000 0.508 125 V N 2.463 122.241 119.914 -0.227 0.000 3.103 125 V HA -0.184 3.924 4.120 -0.020 0.000 0.292 125 V C 0.030 176.148 176.094 0.039 0.000 1.269 125 V CA 1.181 63.402 62.300 -0.132 0.000 1.370 125 V CB 0.154 31.901 31.823 -0.128 0.000 0.945 125 V HN 0.348 nan 8.190 nan 0.000 0.521 126 Q N 1.538 121.421 119.800 0.138 0.000 2.476 126 Q HA 0.532 4.860 4.340 -0.020 0.000 0.236 126 Q C -0.872 175.247 176.000 0.198 0.000 0.844 126 Q CA -0.264 55.630 55.803 0.152 0.000 0.972 126 Q CB 1.406 30.193 28.738 0.081 0.000 1.498 126 Q HN 1.070 nan 8.270 nan 0.000 0.454 127 A N 4.505 127.436 122.820 0.186 0.000 2.371 127 A HA 0.677 4.985 4.320 -0.020 0.000 0.257 127 A C -2.392 175.202 177.584 0.017 0.000 1.089 127 A CA -1.107 50.994 52.037 0.108 0.000 0.794 127 A CB 0.098 18.934 19.000 -0.273 0.000 1.029 127 A HN 0.499 nan 8.150 nan 0.000 0.488 128 P HA 0.121 nan 4.420 nan 0.000 0.271 128 P C 0.394 177.684 177.300 -0.018 0.000 1.220 128 P CA -0.147 62.958 63.100 0.007 0.000 0.768 128 P CB 0.575 32.277 31.700 0.003 0.000 0.848 129 K N 2.715 123.104 120.400 -0.018 0.000 2.163 129 K HA -0.288 4.020 4.320 -0.020 0.000 0.210 129 K C 1.796 178.387 176.600 -0.014 0.000 1.048 129 K CA 2.147 58.419 56.287 -0.024 0.000 0.928 129 K CB -0.629 31.864 32.500 -0.012 0.000 0.716 129 K HN 0.499 nan 8.250 nan 0.000 0.459 130 A N 1.262 124.082 122.820 -0.000 0.000 1.930 130 A HA -0.033 4.275 4.320 -0.020 0.000 0.217 130 A C 2.382 179.997 177.584 0.051 0.000 1.175 130 A CA 1.565 53.617 52.037 0.026 0.000 0.627 130 A CB -0.543 18.458 19.000 0.002 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 A N -0.245 122.591 122.820 0.027 0.000 1.933 131 A HA -0.222 4.086 4.320 -0.020 0.000 0.218 131 A C 2.103 179.663 177.584 -0.040 0.000 1.175 131 A CA 1.664 53.730 52.037 0.048 0.000 0.628 131 A CB -0.572 18.448 19.000 0.033 0.000 0.814 131 A HN 0.684 nan 8.150 nan 0.000 0.444 132 Q N -0.199 119.541 119.800 -0.100 0.000 2.020 132 Q HA -0.179 4.149 4.340 -0.020 0.000 0.202 132 Q C 2.000 177.948 176.000 -0.087 0.000 0.982 132 Q CA 1.479 57.191 55.803 -0.151 0.000 0.838 132 Q CB -0.270 28.388 28.738 -0.132 0.000 0.899 132 Q HN 0.476 nan 8.270 nan 0.000 0.423 133 K N 0.547 120.936 120.400 -0.019 0.000 2.063 133 K HA -0.181 4.127 4.320 -0.020 0.000 0.208 133 K C 1.958 178.492 176.600 -0.111 0.000 1.048 133 K CA 1.244 57.540 56.287 0.015 0.000 0.928 133 K CB -0.592 31.995 32.500 0.145 0.000 0.713 133 K HN 0.408 nan 8.250 nan 0.000 0.442 134 Y N 1.486 121.599 120.300 -0.311 0.000 2.081 134 Y HA -0.325 4.213 4.550 -0.020 0.000 0.280 134 Y C 2.364 177.943 175.900 -0.534 0.000 1.163 134 Y CA 0.989 58.727 58.100 -0.603 0.000 1.135 134 Y CB -0.001 38.280 38.460 -0.298 0.000 0.970 134 Y HN -0.223 nan 8.280 nan 0.000 0.498 135 V N 0.838 120.589 119.914 -0.272 0.000 2.287 135 V HA -0.341 3.767 4.120 -0.020 0.000 0.248 135 V C 1.945 177.827 176.094 -0.354 0.000 1.053 135 V CA 2.366 64.425 62.300 -0.402 0.000 1.027 135 V CB -0.713 30.932 31.823 -0.296 0.000 0.646 135 V HN 0.476 nan 8.190 nan 0.000 0.447 136 E N -0.113 119.995 120.200 -0.154 0.000 2.130 136 E HA -0.310 4.028 4.350 -0.020 0.000 0.196 136 E C 2.358 178.931 176.600 -0.046 0.000 0.998 136 E CA 1.532 57.921 56.400 -0.018 0.000 0.806 136 E CB -0.241 29.453 29.700 -0.011 0.000 0.738 136 E HN 0.356 nan 8.360 nan 0.000 0.459 137 R N 1.191 121.588 120.500 -0.172 0.000 2.115 137 R HA -0.017 4.311 4.340 -0.020 0.000 0.226 137 R C 1.877 178.036 176.300 -0.235 0.000 1.100 137 R CA 0.918 56.934 56.100 -0.140 0.000 0.980 137 R CB -0.239 29.860 30.300 -0.335 0.000 0.875 137 R HN 0.180 nan 8.270 nan 0.000 0.445 138 I N 0.045 120.354 120.570 -0.434 0.000 2.830 138 I HA -0.198 3.960 4.170 -0.020 0.000 0.263 138 I C 1.503 177.380 176.117 -0.401 0.000 1.230 138 I CA 0.736 61.698 61.300 -0.562 0.000 1.480 138 I CB -0.247 37.353 38.000 -0.667 0.000 1.095 138 I HN 0.272 nan 8.210 nan 0.000 0.455 139 H N -1.012 117.959 119.070 -0.165 0.000 2.431 139 H HA -0.077 4.466 4.556 -0.021 0.000 0.295 139 H C 1.885 177.173 175.328 -0.068 0.000 1.038 139 H CA 1.033 57.015 56.048 -0.111 0.000 1.360 139 H CB -0.406 29.310 29.762 -0.077 0.000 1.433 139 H HN 0.305 nan 8.280 nan 0.000 0.536 140 Y N 2.238 122.537 120.300 -0.001 0.000 2.070 140 Y HA -0.207 4.333 4.550 -0.017 0.000 0.280 140 Y C 2.174 178.055 175.900 -0.032 0.000 1.148 140 Y CA 1.347 59.439 58.100 -0.013 0.000 1.125 140 Y CB -0.673 37.779 38.460 -0.014 0.000 0.975 140 Y HN -0.037 nan 8.280 nan 0.000 0.492 141 I N 1.125 121.492 120.570 -0.338 0.000 2.657 141 I HA -0.217 3.941 4.170 -0.020 0.000 0.261 141 I C 2.524 178.457 176.117 -0.306 0.000 1.212 141 I CA 1.441 62.499 61.300 -0.403 0.000 1.453 141 I CB -2.201 35.689 38.000 -0.183 0.000 1.092 141 I HN 0.506 nan 8.210 nan 0.000 0.452 142 G N 0.199 108.868 108.800 -0.219 0.000 2.535 142 G HA2 -0.178 3.770 3.960 -0.020 0.000 0.218 142 G HA3 -0.178 3.770 3.960 -0.020 0.000 0.218 142 G C 1.242 176.060 174.900 -0.136 0.000 1.122 142 G CA 0.578 45.590 45.100 -0.147 0.000 0.769 142 G HN 0.473 nan 8.290 nan 0.000 0.549 143 Q N -1.895 117.797 119.800 -0.181 0.000 1.859 143 Q HA 0.160 4.489 4.340 -0.020 0.000 0.180 143 Q C 0.932 176.830 176.000 -0.170 0.000 0.765 143 Q CA -0.070 55.654 55.803 -0.132 0.000 0.888 143 Q CB 0.334 29.025 28.738 -0.077 0.000 1.230 143 Q HN 0.321 nan 8.270 nan 0.000 0.402 144 N N 0.397 118.898 118.700 -0.330 0.000 2.612 144 N HA 0.091 4.819 4.740 -0.020 0.000 0.224 144 N C 0.010 175.353 175.510 -0.278 0.000 1.051 144 N CA 0.450 53.294 53.050 -0.344 0.000 0.889 144 N CB 0.693 38.805 38.487 -0.624 0.000 1.449 144 N HN 0.036 nan 8.380 nan 0.000 0.442 145 E N 0.999 120.985 120.200 -0.356 0.000 3.385 145 E HA 0.158 4.496 4.350 -0.020 0.000 0.206 145 E C -1.933 174.579 176.600 -0.147 0.000 0.997 145 E CA -1.180 55.118 56.400 -0.171 0.000 1.278 145 E CB 1.090 30.733 29.700 -0.094 0.000 1.165 145 E HN 0.247 nan 8.360 nan 0.000 0.452 146 P HA -0.275 nan 4.420 nan 0.000 0.219 146 P C 1.098 178.264 177.300 -0.225 0.000 1.149 146 P CA 1.479 64.450 63.100 -0.215 0.000 0.835 146 P CB 0.185 31.754 31.700 -0.217 0.000 0.778 147 E N 0.174 120.284 120.200 -0.150 0.000 2.526 147 E HA -0.059 4.279 4.350 -0.020 0.000 0.198 147 E C 1.416 178.012 176.600 -0.008 0.000 1.091 147 E CA 0.421 56.768 56.400 -0.088 0.000 0.880 147 E CB -0.738 28.946 29.700 -0.027 0.000 0.873 147 E HN 0.388 nan 8.360 nan 0.000 0.527 148 L N 0.224 121.447 121.223 0.001 0.000 2.906 148 L HA 0.183 4.511 4.340 -0.020 0.000 0.255 148 L C 1.759 178.708 176.870 0.132 0.000 1.166 148 L CA -0.254 54.631 54.840 0.075 0.000 0.977 148 L CB 0.103 42.218 42.059 0.093 0.000 1.313 148 L HN 0.034 nan 8.230 nan 0.000 0.549 149 L N 0.101 121.359 121.223 0.057 0.000 2.131 149 L HA -0.119 4.209 4.340 -0.020 0.000 0.210 149 L C 2.333 179.339 176.870 0.227 0.000 1.092 149 L CA 1.524 56.391 54.840 0.045 0.000 0.759 149 L CB -0.244 41.663 42.059 -0.253 0.000 0.903 149 L HN 0.115 nan 8.230 nan 0.000 0.435 150 V N -0.202 119.900 119.914 0.314 0.000 2.688 150 V HA -0.257 3.851 4.120 -0.020 0.000 0.256 150 V C 2.473 178.786 176.094 0.366 0.000 1.084 150 V CA 1.693 64.248 62.300 0.423 0.000 1.103 150 V CB -0.587 31.424 31.823 0.313 0.000 0.688 150 V HN 0.561 nan 8.190 nan 0.000 0.480 151 A N -1.628 121.345 122.820 0.255 0.000 2.067 151 A HA -0.170 4.138 4.320 -0.020 0.000 0.219 151 A C 2.023 179.669 177.584 0.103 0.000 1.158 151 A CA 1.602 53.742 52.037 0.171 0.000 0.661 151 A CB -0.666 18.384 19.000 0.083 0.000 0.801 151 A HN 0.786 nan 8.150 nan 0.000 0.452 152 H N -1.515 117.690 119.070 0.226 0.000 2.520 152 H HA 0.237 4.780 4.556 -0.020 0.000 0.279 152 H C 2.435 177.871 175.328 0.181 0.000 0.990 152 H CA 0.886 57.030 56.048 0.161 0.000 1.288 152 H CB 0.121 29.920 29.762 0.061 0.000 1.446 152 H HN 0.542 nan 8.280 nan 0.000 0.538 153 A N 0.946 124.032 122.820 0.443 0.000 1.872 153 A HA -0.174 4.134 4.320 -0.020 0.000 0.214 153 A C 2.176 180.081 177.584 0.534 0.000 1.187 153 A CA 1.030 53.448 52.037 0.635 0.000 0.614 153 A CB -0.931 18.527 19.000 0.763 0.000 0.826 153 A HN 0.402 nan 8.150 nan 0.000 0.442 154 Y N 1.447 121.960 120.300 0.355 0.000 2.014 154 Y HA -0.272 4.266 4.550 -0.020 0.000 0.270 154 Y C 2.631 178.603 175.900 0.121 0.000 1.145 154 Y CA 2.753 61.001 58.100 0.247 0.000 1.106 154 Y CB -1.005 37.606 38.460 0.253 0.000 0.968 154 Y HN 0.293 nan 8.280 nan 0.000 0.484 155 T N 1.670 116.256 114.554 0.054 0.000 2.653 155 T HA -0.224 4.114 4.350 -0.020 0.000 0.268 155 T C 1.954 176.472 174.700 -0.303 0.000 1.035 155 T CA 1.890 63.841 62.100 -0.249 0.000 1.154 155 T CB -0.223 68.492 68.868 -0.256 0.000 0.862 155 T HN 0.294 nan 8.240 nan 0.000 0.441 156 R N -0.243 120.141 120.500 -0.194 0.000 2.051 156 R HA 0.043 4.371 4.340 -0.020 0.000 0.225 156 R C 2.399 178.615 176.300 -0.141 0.000 1.155 156 R CA 1.299 57.264 56.100 -0.225 0.000 0.945 156 R CB -0.940 29.044 30.300 -0.526 0.000 0.840 156 R HN 0.466 nan 8.270 nan 0.000 0.432 157 Y N 0.790 121.128 120.300 0.063 0.000 2.145 157 Y HA -0.138 4.401 4.550 -0.018 0.000 0.286 157 Y C 2.622 178.450 175.900 -0.120 0.000 1.145 157 Y CA 1.159 59.295 58.100 0.061 0.000 1.148 157 Y CB -0.425 38.050 38.460 0.025 0.000 0.981 157 Y HN -0.072 nan 8.280 nan 0.000 0.507 158 M N -0.407 119.113 119.600 -0.135 0.000 2.108 158 M HA -0.165 4.303 4.480 -0.020 0.000 0.261 158 M C 2.462 178.687 176.300 -0.125 0.000 1.066 158 M CA 1.709 56.866 55.300 -0.238 0.000 1.107 158 M CB -1.758 30.582 32.600 -0.432 0.000 1.356 158 M HN 0.445 nan 8.290 nan 0.000 0.406 159 G N 0.283 109.027 108.800 -0.094 0.000 2.418 159 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.217 159 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.217 159 G C 1.113 176.062 174.900 0.081 0.000 1.158 159 G CA 0.954 46.073 45.100 0.031 0.000 0.771 159 G HN 0.384 nan 8.290 nan 0.000 0.545 160 D N 0.468 120.928 120.400 0.099 0.000 2.182 160 D HA -0.065 4.563 4.640 -0.020 0.000 0.201 160 D C 2.423 178.811 176.300 0.146 0.000 0.986 160 D CA 0.537 54.639 54.000 0.170 0.000 0.847 160 D CB -0.151 40.826 40.800 0.295 0.000 0.942 160 D HN 0.312 nan 8.370 nan 0.000 0.467 161 L N 0.206 121.420 121.223 -0.015 0.000 2.492 161 L HA 0.004 4.333 4.340 -0.020 0.000 0.223 161 L C 2.131 178.988 176.870 -0.022 0.000 1.132 161 L CA 0.286 55.055 54.840 -0.118 0.000 0.850 161 L CB 0.125 42.044 42.059 -0.233 0.000 0.966 161 L HN -0.097 nan 8.230 nan 0.000 0.454 162 S N -0.497 115.218 115.700 0.024 0.000 2.404 162 S HA 0.064 4.522 4.470 -0.020 0.000 0.223 162 S C 1.551 176.195 174.600 0.073 0.000 1.040 162 S CA 1.044 59.272 58.200 0.047 0.000 0.957 162 S CB 0.293 63.532 63.200 0.065 0.000 0.826 162 S HN 0.498 nan 8.310 nan 0.000 0.491 163 G N 0.010 108.872 108.800 0.103 0.000 4.165 163 G HA2 0.415 4.363 3.960 -0.020 0.000 0.287 163 G HA3 0.415 4.363 3.960 -0.020 0.000 0.287 163 G C 0.937 175.915 174.900 0.131 0.000 1.019 163 G CA 0.292 45.458 45.100 0.110 0.000 0.806 163 G HN 0.444 nan 8.290 nan 0.000 0.447 164 G N 0.515 109.405 108.800 0.150 0.000 2.442 164 G HA2 -0.243 3.705 3.960 -0.020 0.000 0.219 164 G HA3 -0.243 3.705 3.960 -0.020 0.000 0.219 164 G C 1.563 176.551 174.900 0.147 0.000 1.141 164 G CA 1.258 46.476 45.100 0.197 0.000 0.763 164 G HN 0.393 nan 8.290 nan 0.000 0.554 165 Q N 0.424 120.284 119.800 0.099 0.000 2.096 165 Q HA -0.088 4.240 4.340 -0.020 0.000 0.204 165 Q C 2.744 178.764 176.000 0.034 0.000 0.982 165 Q CA 1.495 57.335 55.803 0.061 0.000 0.850 165 Q CB -0.434 28.330 28.738 0.043 0.000 0.901 165 Q HN 0.352 nan 8.270 nan 0.000 0.422 166 V N 1.117 121.055 119.914 0.040 0.000 2.270 166 V HA -0.262 3.846 4.120 -0.020 0.000 0.245 166 V C 2.612 178.706 176.094 0.000 0.000 1.043 166 V CA 1.442 63.752 62.300 0.017 0.000 1.014 166 V CB -0.564 31.278 31.823 0.033 0.000 0.645 166 V HN 0.316 nan 8.190 nan 0.000 0.447 167 L N -0.047 121.200 121.223 0.040 0.000 2.081 167 L HA -0.265 4.063 4.340 -0.020 0.000 0.212 167 L C 2.560 179.318 176.870 -0.187 0.000 1.080 167 L CA 2.045 56.902 54.840 0.029 0.000 0.754 167 L CB -0.705 41.398 42.059 0.074 0.000 0.893 167 L HN 0.353 nan 8.230 nan 0.000 0.433 168 K N 0.352 120.640 120.400 -0.187 0.000 2.032 168 K HA -0.200 4.108 4.320 -0.020 0.000 0.209 168 K C 2.197 178.730 176.600 -0.112 0.000 1.048 168 K CA 1.293 57.486 56.287 -0.157 0.000 0.927 168 K CB 0.118 32.624 32.500 0.011 0.000 0.712 168 K HN 0.116 nan 8.250 nan 0.000 0.441 169 K N 0.483 120.833 120.400 -0.085 0.000 2.097 169 K HA -0.084 4.224 4.320 -0.020 0.000 0.206 169 K C 2.179 178.696 176.600 -0.138 0.000 1.049 169 K CA 0.944 57.178 56.287 -0.089 0.000 0.933 169 K CB -0.377 32.084 32.500 -0.065 0.000 0.717 169 K HN 0.077 nan 8.250 nan 0.000 0.442 170 V N 1.736 121.542 119.914 -0.180 0.000 2.307 170 V HA -0.221 3.887 4.120 -0.020 0.000 0.245 170 V C 2.520 178.400 176.094 -0.357 0.000 1.045 170 V CA 1.907 64.031 62.300 -0.293 0.000 1.024 170 V CB -0.771 30.802 31.823 -0.416 0.000 0.651 170 V HN 0.289 nan 8.190 nan 0.000 0.449 171 A N -0.686 121.941 122.820 -0.322 0.000 1.883 171 A HA -0.324 3.984 4.320 -0.020 0.000 0.217 171 A C 2.152 179.570 177.584 -0.277 0.000 1.186 171 A CA 2.205 54.028 52.037 -0.356 0.000 0.624 171 A CB -0.549 18.310 19.000 -0.234 0.000 0.822 171 A HN 0.653 nan 8.150 nan 0.000 0.444 172 Q N -1.207 118.496 119.800 -0.163 0.000 2.084 172 Q HA -0.184 4.144 4.340 -0.020 0.000 0.202 172 Q C 2.397 178.333 176.000 -0.106 0.000 0.978 172 Q CA 1.538 57.282 55.803 -0.100 0.000 0.844 172 Q CB -0.224 28.474 28.738 -0.067 0.000 0.898 172 Q HN 0.722 nan 8.270 nan 0.000 0.426 173 R N 0.455 120.875 120.500 -0.133 0.000 2.073 173 R HA -0.074 4.254 4.340 -0.020 0.000 0.229 173 R C 2.073 178.292 176.300 -0.135 0.000 1.120 173 R CA 1.196 57.224 56.100 -0.121 0.000 0.967 173 R CB -0.165 30.059 30.300 -0.128 0.000 0.862 173 R HN 0.215 nan 8.270 nan 0.000 0.436 174 A N 0.714 123.418 122.820 -0.193 0.000 1.968 174 A HA 0.020 4.328 4.320 -0.020 0.000 0.217 174 A C 1.874 179.366 177.584 -0.153 0.000 1.169 174 A CA 0.781 52.702 52.037 -0.193 0.000 0.638 174 A CB -0.050 18.785 19.000 -0.276 0.000 0.812 174 A HN 0.349 nan 8.150 nan 0.000 0.446 175 L N -1.371 119.757 121.223 -0.158 0.000 2.640 175 L HA 0.144 4.472 4.340 -0.020 0.000 0.230 175 L C -0.186 176.675 176.870 -0.015 0.000 1.123 175 L CA -0.251 54.536 54.840 -0.088 0.000 0.900 175 L CB 0.125 42.114 42.059 -0.117 0.000 1.146 175 L HN 0.129 nan 8.230 nan 0.000 0.484 176 K N 1.522 121.900 120.400 -0.036 0.000 3.393 176 K HA -0.144 4.164 4.320 -0.020 0.000 0.272 176 K C -0.586 176.031 176.600 0.028 0.000 1.004 176 K CA 0.692 56.973 56.287 -0.010 0.000 0.764 176 K CB -1.878 30.622 32.500 0.001 0.000 1.373 176 K HN 0.341 nan 8.250 nan 0.000 0.458 177 L N 0.601 121.834 121.223 0.017 0.000 2.343 177 L HA 0.403 4.731 4.340 -0.020 0.000 0.275 177 L C -1.679 175.187 176.870 -0.007 0.000 1.056 177 L CA -2.336 52.529 54.840 0.041 0.000 0.804 177 L CB 0.657 42.741 42.059 0.042 0.000 1.203 177 L HN -0.065 nan 8.230 nan 0.000 0.440 178 P HA -0.003 nan 4.420 nan 0.000 0.267 178 P C 0.343 177.608 177.300 -0.058 0.000 1.200 178 P CA -0.124 62.951 63.100 -0.042 0.000 0.772 178 P CB 0.672 32.334 31.700 -0.063 0.000 0.855 179 S N -0.451 115.223 115.700 -0.044 0.000 2.489 179 S HA -0.097 4.362 4.470 -0.020 0.000 0.228 179 S C 1.292 175.864 174.600 -0.047 0.000 0.995 179 S CA 1.098 59.273 58.200 -0.041 0.000 0.934 179 S CB -1.339 61.842 63.200 -0.031 0.000 0.771 179 S HN 0.546 nan 8.310 nan 0.000 0.522 180 T N -1.671 112.849 114.554 -0.058 0.000 3.227 180 T HA 0.455 4.793 4.350 -0.020 0.000 0.257 180 T C 1.621 176.268 174.700 -0.087 0.000 1.162 180 T CA 0.511 62.573 62.100 -0.062 0.000 1.051 180 T CB -0.504 68.330 68.868 -0.057 0.000 0.953 180 T HN 1.003 nan 8.240 nan 0.000 0.535 181 G N 0.917 109.658 108.800 -0.099 0.000 2.217 181 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.246 181 G HA3 -0.241 3.707 3.960 -0.020 0.000 0.246 181 G C -0.133 174.641 174.900 -0.210 0.000 0.990 181 G CA -0.272 44.763 45.100 -0.109 0.000 0.627 181 G HN 0.557 nan 8.290 nan 0.000 0.522 182 E N 0.422 120.408 120.200 -0.356 0.000 2.652 182 E HA 0.390 4.728 4.350 -0.020 0.000 0.255 182 E C 1.451 177.476 176.600 -0.957 0.000 0.952 182 E CA 1.785 57.706 56.400 -0.800 0.000 0.947 182 E CB -0.049 29.024 29.700 -1.045 0.000 0.912 182 E HN 1.589 nan 8.360 nan 0.000 0.489 183 G N 2.549 110.801 108.800 -0.914 0.000 2.234 183 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.260 183 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.260 183 G C 0.837 175.832 174.900 0.157 0.000 0.987 183 G CA 0.796 45.602 45.100 -0.491 0.000 0.625 183 G HN 0.806 nan 8.290 nan 0.000 0.532 184 T N -2.650 111.962 114.554 0.098 0.000 3.231 184 T HA 0.414 4.752 4.350 -0.020 0.000 0.292 184 T C 1.317 176.133 174.700 0.193 0.000 1.001 184 T CA 0.722 63.034 62.100 0.352 0.000 0.920 184 T CB 0.362 69.439 68.868 0.348 0.000 1.140 184 T HN 0.339 nan 8.240 nan 0.000 0.525 185 Q N -0.054 119.769 119.800 0.037 0.000 2.576 185 Q HA 0.032 4.360 4.340 -0.020 0.000 0.218 185 Q C 1.175 177.138 176.000 -0.063 0.000 0.983 185 Q CA 0.921 56.703 55.803 -0.035 0.000 0.920 185 Q CB -0.355 28.341 28.738 -0.071 0.000 0.973 185 Q HN 0.700 nan 8.270 nan 0.000 0.528 186 F N -0.946 118.874 119.950 -0.217 0.000 2.317 186 F HA -0.055 4.460 4.527 -0.021 0.000 0.293 186 F C 0.930 176.389 175.800 -0.570 0.000 1.085 186 F CA 0.601 58.327 58.000 -0.457 0.000 1.390 186 F CB 0.025 38.669 39.000 -0.593 0.000 1.077 186 F HN -0.042 nan 8.300 nan 0.000 0.517 187 Y N 0.673 120.720 120.300 -0.421 0.000 2.553 187 Y HA 0.212 4.750 4.550 -0.019 0.000 0.303 187 Y C -0.108 175.598 175.900 -0.323 0.000 1.194 187 Y CA -0.027 57.807 58.100 -0.444 0.000 1.305 187 Y CB -0.269 38.135 38.460 -0.094 0.000 1.045 187 Y HN 0.005 nan 8.280 nan 0.000 0.514 188 L N -0.594 120.451 121.223 -0.297 0.000 2.376 188 L HA 0.478 4.806 4.340 -0.020 0.000 0.275 188 L C -1.450 175.228 176.870 -0.321 0.000 0.987 188 L CA -1.188 53.544 54.840 -0.180 0.000 0.828 188 L CB 0.567 42.580 42.059 -0.077 0.000 1.249 188 L HN -0.091 nan 8.230 nan 0.000 0.409 189 F N 4.397 124.260 119.950 -0.144 0.000 2.451 189 F HA 0.323 4.838 4.527 -0.020 0.000 0.356 189 F C 1.468 177.183 175.800 -0.142 0.000 1.178 189 F CA -0.140 57.764 58.000 -0.159 0.000 1.210 189 F CB 0.479 39.346 39.000 -0.220 0.000 1.504 189 F HN 0.665 nan 8.300 nan 0.000 0.598 190 E N 1.056 121.249 120.200 -0.010 0.000 2.147 190 E HA -0.249 4.089 4.350 -0.020 0.000 0.199 190 E C 1.351 177.941 176.600 -0.018 0.000 1.005 190 E CA 1.281 57.669 56.400 -0.019 0.000 0.810 190 E CB 0.030 29.711 29.700 -0.032 0.000 0.736 190 E HN 0.543 nan 8.360 nan 0.000 0.460 191 N N 0.060 118.752 118.700 -0.014 0.000 2.412 191 N HA -0.006 4.722 4.740 -0.020 0.000 0.184 191 N C -0.295 175.145 175.510 -0.116 0.000 1.101 191 N CA 0.283 53.308 53.050 -0.041 0.000 0.881 191 N CB 0.730 39.206 38.487 -0.019 0.000 0.969 191 N HN -0.069 nan 8.380 nan 0.000 0.459 192 V N 1.987 121.797 119.914 -0.174 0.000 2.394 192 V HA 0.167 4.275 4.120 -0.020 0.000 0.282 192 V C 0.272 176.253 176.094 -0.189 0.000 1.031 192 V CA -0.424 61.655 62.300 -0.368 0.000 0.881 192 V CB 1.944 33.345 31.823 -0.702 0.000 0.982 192 V HN 0.032 nan 8.190 nan 0.000 0.451 193 D N 2.585 122.899 120.400 -0.144 0.000 2.433 193 D HA 0.110 4.738 4.640 -0.020 0.000 0.211 193 D C 0.389 176.660 176.300 -0.048 0.000 1.114 193 D CA 0.354 54.313 54.000 -0.068 0.000 0.837 193 D CB 0.555 41.334 40.800 -0.034 0.000 0.984 193 D HN 0.490 nan 8.370 nan 0.000 0.505 194 N N 0.636 119.299 118.700 -0.062 0.000 2.839 194 N HA 0.162 4.890 4.740 -0.020 0.000 0.230 194 N C 0.519 176.033 175.510 0.007 0.000 1.388 194 N CA -0.060 52.983 53.050 -0.012 0.000 0.747 194 N CB 1.020 39.522 38.487 0.025 0.000 1.411 194 N HN -0.140 nan 8.380 nan 0.000 0.556 195 A N 2.011 124.805 122.820 -0.044 0.000 1.869 195 A HA -0.273 4.035 4.320 -0.020 0.000 0.218 195 A C 1.874 179.489 177.584 0.052 0.000 1.203 195 A CA 1.991 54.007 52.037 -0.035 0.000 0.638 195 A CB -0.607 18.351 19.000 -0.072 0.000 0.831 195 A HN 0.672 nan 8.150 nan 0.000 0.450 196 Q N -0.640 119.178 119.800 0.030 0.000 1.914 196 Q HA -0.297 4.031 4.340 -0.020 0.000 0.222 196 Q C 2.208 178.236 176.000 0.046 0.000 1.031 196 Q CA 2.773 58.595 55.803 0.032 0.000 0.886 196 Q CB -0.591 28.162 28.738 0.024 0.000 0.982 196 Q HN 0.759 nan 8.270 nan 0.000 0.417 197 Q N -1.223 118.607 119.800 0.049 0.000 2.248 197 Q HA -0.180 4.148 4.340 -0.020 0.000 0.208 197 Q C 1.895 177.919 176.000 0.041 0.000 0.984 197 Q CA 1.222 57.049 55.803 0.041 0.000 0.875 197 Q CB -0.299 28.463 28.738 0.041 0.000 0.910 197 Q HN 0.383 nan 8.270 nan 0.000 0.433 198 F N 1.634 121.541 119.950 -0.071 0.000 2.075 198 F HA -0.202 4.313 4.527 -0.020 0.000 0.297 198 F C 1.839 177.586 175.800 -0.088 0.000 1.113 198 F CA 1.548 59.482 58.000 -0.110 0.000 1.218 198 F CB 0.033 38.926 39.000 -0.178 0.000 0.984 198 F HN -0.152 nan 8.300 nan 0.000 0.472 199 K N -0.203 120.188 120.400 -0.014 0.000 2.211 199 K HA -0.208 4.100 4.320 -0.020 0.000 0.204 199 K C 2.026 178.617 176.600 -0.014 0.000 1.047 199 K CA 1.489 57.747 56.287 -0.049 0.000 0.935 199 K CB -0.247 32.249 32.500 -0.007 0.000 0.728 199 K HN 0.511 nan 8.250 nan 0.000 0.452 200 Q N 0.741 120.522 119.800 -0.031 0.000 2.046 200 Q HA -0.129 4.199 4.340 -0.020 0.000 0.200 200 Q C 2.320 178.293 176.000 -0.046 0.000 0.975 200 Q CA 1.014 56.810 55.803 -0.013 0.000 0.836 200 Q CB -0.253 28.480 28.738 -0.009 0.000 0.896 200 Q HN 0.352 nan 8.270 nan 0.000 0.428 201 L N -0.114 121.029 121.223 -0.133 0.000 2.043 201 L HA -0.268 4.060 4.340 -0.020 0.000 0.212 201 L C 2.371 179.160 176.870 -0.135 0.000 1.075 201 L CA 1.556 56.294 54.840 -0.169 0.000 0.752 201 L CB -0.335 41.529 42.059 -0.325 0.000 0.891 201 L HN 0.149 nan 8.230 nan 0.000 0.432 202 Y N 0.625 120.744 120.300 -0.302 0.000 2.145 202 Y HA -0.239 4.301 4.550 -0.017 0.000 0.286 202 Y C 2.762 178.643 175.900 -0.031 0.000 1.145 202 Y CA 1.882 59.882 58.100 -0.167 0.000 1.148 202 Y CB -0.065 38.281 38.460 -0.190 0.000 0.981 202 Y HN 0.118 nan 8.280 nan 0.000 0.507 203 R N -0.608 119.978 120.500 0.144 0.000 2.075 203 R HA -0.129 4.199 4.340 -0.020 0.000 0.232 203 R C 2.448 178.762 176.300 0.023 0.000 1.126 203 R CA 1.028 57.194 56.100 0.108 0.000 0.963 203 R CB -0.645 29.717 30.300 0.102 0.000 0.858 203 R HN 0.365 nan 8.270 nan 0.000 0.435 204 A N 1.371 124.189 122.820 -0.004 0.000 1.933 204 A HA -0.159 4.149 4.320 -0.020 0.000 0.218 204 A C 2.083 179.641 177.584 -0.043 0.000 1.175 204 A CA 1.168 53.192 52.037 -0.021 0.000 0.628 204 A CB -0.277 18.707 19.000 -0.026 0.000 0.814 204 A HN 0.212 nan 8.150 nan 0.000 0.444 205 R N -1.276 119.178 120.500 -0.077 0.000 2.075 205 R HA 0.087 4.415 4.340 -0.020 0.000 0.226 205 R C 2.249 178.473 176.300 -0.126 0.000 1.114 205 R CA 1.238 57.270 56.100 -0.114 0.000 0.972 205 R CB -0.381 29.825 30.300 -0.158 0.000 0.869 205 R HN 0.531 nan 8.270 nan 0.000 0.437 206 M N 1.049 120.570 119.600 -0.132 0.000 2.082 206 M HA -0.197 4.272 4.480 -0.020 0.000 0.258 206 M C 1.593 177.868 176.300 -0.043 0.000 1.069 206 M CA 1.584 56.834 55.300 -0.083 0.000 1.102 206 M CB -0.414 32.184 32.600 -0.002 0.000 1.336 206 M HN 0.116 nan 8.290 nan 0.000 0.404 207 N N 0.728 119.411 118.700 -0.028 0.000 2.188 207 N HA -0.067 4.662 4.740 -0.020 0.000 0.184 207 N C 1.755 177.250 175.510 -0.024 0.000 1.018 207 N CA 1.612 54.651 53.050 -0.019 0.000 0.858 207 N CB -0.503 37.978 38.487 -0.010 0.000 0.989 207 N HN 0.351 nan 8.380 nan 0.000 0.426 208 A N 1.954 124.754 122.820 -0.034 0.000 1.978 208 A HA -0.039 4.269 4.320 -0.020 0.000 0.220 208 A C 1.202 178.767 177.584 -0.031 0.000 1.170 208 A CA 0.410 52.427 52.037 -0.033 0.000 0.636 208 A CB -0.764 18.210 19.000 -0.044 0.000 0.810 208 A HN 0.232 nan 8.150 nan 0.000 0.448 209 L N 0.611 121.812 121.223 -0.038 0.000 2.581 209 L HA -0.079 4.249 4.340 -0.020 0.000 0.299 209 L C 0.383 177.249 176.870 -0.007 0.000 1.261 209 L CA -0.034 54.791 54.840 -0.024 0.000 0.866 209 L CB 0.095 42.141 42.059 -0.021 0.000 1.113 209 L HN 0.279 nan 8.230 nan 0.000 0.514 210 D N 4.365 124.768 120.400 0.005 0.000 2.422 210 D HA 0.395 5.023 4.640 -0.020 0.000 0.227 210 D C -0.867 175.445 176.300 0.020 0.000 1.190 210 D CA 0.055 54.062 54.000 0.011 0.000 0.905 210 D CB 0.145 40.953 40.800 0.014 0.000 1.034 210 D HN 0.247 nan 8.370 nan 0.000 0.507 211 L N 3.039 124.271 121.223 0.014 0.000 2.445 211 L HA 0.336 4.664 4.340 -0.020 0.000 0.262 211 L C -0.166 176.712 176.870 0.013 0.000 0.974 211 L CA -1.297 53.553 54.840 0.017 0.000 0.822 211 L CB 2.073 44.141 42.059 0.016 0.000 1.339 211 L HN 0.257 nan 8.230 nan 0.000 0.409 212 N N 1.224 119.933 118.700 0.015 0.000 2.515 212 N HA 0.274 5.002 4.740 -0.020 0.000 0.279 212 N C 0.472 175.989 175.510 0.011 0.000 1.164 212 N CA -0.803 52.254 53.050 0.012 0.000 0.982 212 N CB 0.794 39.290 38.487 0.014 0.000 1.170 212 N HN 0.627 nan 8.380 nan 0.000 0.474 213 M N 0.410 120.015 119.600 0.008 0.000 2.202 213 M HA -0.095 4.373 4.480 -0.020 0.000 0.262 213 M C 1.653 177.958 176.300 0.009 0.000 1.063 213 M CA 1.677 56.980 55.300 0.007 0.000 1.097 213 M CB -0.493 32.110 32.600 0.005 0.000 1.382 213 M HN 0.727 nan 8.290 nan 0.000 0.413 214 K N -0.830 119.577 120.400 0.012 0.000 2.032 214 K HA -0.105 4.203 4.320 -0.020 0.000 0.209 214 K C 1.746 178.357 176.600 0.018 0.000 1.048 214 K CA 2.310 58.605 56.287 0.015 0.000 0.927 214 K CB -0.837 31.672 32.500 0.016 0.000 0.712 214 K HN 0.419 nan 8.250 nan 0.000 0.441 215 T N 0.708 115.274 114.554 0.020 0.000 2.777 215 T HA -0.060 4.278 4.350 -0.020 0.000 0.266 215 T C 1.565 176.278 174.700 0.021 0.000 1.040 215 T CA 1.352 63.466 62.100 0.024 0.000 1.141 215 T CB -0.130 68.753 68.868 0.025 0.000 0.868 215 T HN 0.265 nan 8.240 nan 0.000 0.444 216 K N 1.134 121.542 120.400 0.014 0.000 2.034 216 K HA -0.208 4.100 4.320 -0.020 0.000 0.214 216 K C 2.335 178.939 176.600 0.005 0.000 1.051 216 K CA 1.806 58.096 56.287 0.006 0.000 0.931 216 K CB -0.212 32.287 32.500 -0.001 0.000 0.715 216 K HN 0.498 nan 8.250 nan 0.000 0.446 217 E N 0.252 120.457 120.200 0.008 0.000 2.130 217 E HA -0.210 4.128 4.350 -0.020 0.000 0.196 217 E C 2.099 178.710 176.600 0.019 0.000 0.998 217 E CA 1.080 57.485 56.400 0.009 0.000 0.806 217 E CB -0.077 29.629 29.700 0.011 0.000 0.738 217 E HN 0.245 nan 8.360 nan 0.000 0.459 218 R N 0.227 120.743 120.500 0.028 0.000 2.148 218 R HA -0.024 4.304 4.340 -0.020 0.000 0.223 218 R C 2.301 178.632 176.300 0.051 0.000 1.088 218 R CA 0.709 56.835 56.100 0.043 0.000 0.985 218 R CB -0.062 30.267 30.300 0.048 0.000 0.880 218 R HN 0.212 nan 8.270 nan 0.000 0.451 219 I N -0.193 120.400 120.570 0.038 0.000 2.193 219 I HA -0.236 3.922 4.170 -0.020 0.000 0.240 219 I C 2.155 178.286 176.117 0.024 0.000 1.084 219 I CA 1.044 62.367 61.300 0.039 0.000 1.365 219 I CB -0.239 37.773 38.000 0.021 0.000 1.064 219 I HN -0.038 nan 8.210 nan 0.000 0.410 220 V N 0.965 120.879 119.914 -0.000 0.000 2.287 220 V HA -0.309 3.799 4.120 -0.020 0.000 0.248 220 V C 2.315 178.426 176.094 0.028 0.000 1.053 220 V CA 2.010 64.305 62.300 -0.008 0.000 1.027 220 V CB -0.698 31.113 31.823 -0.020 0.000 0.646 220 V HN 0.441 nan 8.190 nan 0.000 0.447 221 E N -0.571 119.649 120.200 0.033 0.000 2.204 221 E HA -0.259 4.080 4.350 -0.020 0.000 0.195 221 E C 2.193 178.834 176.600 0.068 0.000 0.990 221 E CA 1.168 57.593 56.400 0.043 0.000 0.821 221 E CB -0.049 29.675 29.700 0.040 0.000 0.750 221 E HN 0.525 nan 8.360 nan 0.000 0.477 222 E N 0.529 120.778 120.200 0.081 0.000 2.170 222 E HA -0.018 4.320 4.350 -0.020 0.000 0.191 222 E C 1.749 178.390 176.600 0.068 0.000 0.981 222 E CA 0.969 57.434 56.400 0.109 0.000 0.830 222 E CB -0.081 29.702 29.700 0.139 0.000 0.775 222 E HN 0.217 nan 8.360 nan 0.000 0.470 223 A N 0.901 123.775 122.820 0.090 0.000 1.898 223 A HA -0.177 4.131 4.320 -0.020 0.000 0.216 223 A C 2.026 179.809 177.584 0.332 0.000 1.181 223 A CA 1.530 53.680 52.037 0.188 0.000 0.620 223 A CB -0.633 18.524 19.000 0.262 0.000 0.819 223 A HN 0.246 nan 8.150 nan 0.000 0.442 224 N N -0.160 118.674 118.700 0.223 0.000 2.120 224 N HA -0.182 4.546 4.740 -0.020 0.000 0.188 224 N C 1.799 177.394 175.510 0.141 0.000 1.024 224 N CA 1.653 54.807 53.050 0.173 0.000 0.852 224 N CB -0.271 38.244 38.487 0.047 0.000 1.003 224 N HN 0.665 nan 8.380 nan 0.000 0.424 225 K N 1.173 121.623 120.400 0.083 0.000 2.032 225 K HA -0.081 4.227 4.320 -0.020 0.000 0.209 225 K C 2.051 178.654 176.600 0.006 0.000 1.048 225 K CA 1.339 57.624 56.287 -0.002 0.000 0.927 225 K CB -0.102 32.446 32.500 0.080 0.000 0.712 225 K HN 0.065 nan 8.250 nan 0.000 0.441 226 A N 0.680 123.575 122.820 0.126 0.000 1.892 226 A HA -0.177 4.131 4.320 -0.020 0.000 0.218 226 A C 1.974 179.532 177.584 -0.043 0.000 1.188 226 A CA 1.619 53.711 52.037 0.091 0.000 0.631 226 A CB -0.962 17.933 19.000 -0.176 0.000 0.822 226 A HN 0.396 nan 8.150 nan 0.000 0.447 227 F N -0.241 119.679 119.950 -0.049 0.000 2.126 227 F HA -0.171 4.344 4.527 -0.020 0.000 0.299 227 F C 2.404 178.124 175.800 -0.133 0.000 1.096 227 F CA 1.893 59.862 58.000 -0.051 0.000 1.255 227 F CB -0.330 38.680 39.000 0.018 0.000 0.997 227 F HN 0.301 nan 8.300 nan 0.000 0.479 228 E N -0.651 119.557 120.200 0.013 0.000 2.204 228 E HA -0.212 4.126 4.350 -0.020 0.000 0.195 228 E C 1.968 178.398 176.600 -0.283 0.000 0.990 228 E CA 1.367 57.682 56.400 -0.140 0.000 0.821 228 E CB -0.574 28.998 29.700 -0.214 0.000 0.750 228 E HN 0.555 nan 8.360 nan 0.000 0.477 229 Y N 0.185 120.287 120.300 -0.330 0.000 2.242 229 Y HA -0.114 4.425 4.550 -0.020 0.000 0.291 229 Y C 2.185 177.688 175.900 -0.662 0.000 1.137 229 Y CA 1.209 58.961 58.100 -0.581 0.000 1.181 229 Y CB 0.028 37.856 38.460 -1.054 0.000 0.989 229 Y HN 0.145 nan 8.280 nan 0.000 0.527 230 N N -0.539 117.860 118.700 -0.502 0.000 2.216 230 N HA -0.123 4.605 4.740 -0.020 0.000 0.183 230 N C 1.674 176.851 175.510 -0.555 0.000 1.017 230 N CA 1.062 53.758 53.050 -0.589 0.000 0.861 230 N CB -0.085 38.087 38.487 -0.525 0.000 0.986 230 N HN 0.314 nan 8.380 nan 0.000 0.428 231 M N 1.076 120.555 119.600 -0.202 0.000 2.117 231 M HA -0.084 4.384 4.480 -0.020 0.000 0.262 231 M C 1.868 178.151 176.300 -0.029 0.000 1.065 231 M CA 1.287 56.594 55.300 0.011 0.000 1.114 231 M CB -1.023 31.606 32.600 0.047 0.000 1.361 231 M HN 0.065 nan 8.290 nan 0.000 0.408 232 Q N -0.147 119.588 119.800 -0.109 0.000 2.167 232 Q HA 0.034 4.362 4.340 -0.020 0.000 0.202 232 Q C 2.206 178.160 176.000 -0.076 0.000 0.970 232 Q CA 1.141 56.902 55.803 -0.070 0.000 0.855 232 Q CB -0.322 28.374 28.738 -0.069 0.000 0.911 232 Q HN 0.560 nan 8.270 nan 0.000 0.438 233 I N -0.277 120.192 120.570 -0.169 0.000 2.286 233 I HA -0.218 3.940 4.170 -0.020 0.000 0.245 233 I C 1.705 177.736 176.117 -0.143 0.000 1.104 233 I CA 0.695 61.890 61.300 -0.174 0.000 1.397 233 I CB -0.228 37.627 38.000 -0.242 0.000 1.072 233 I HN 0.034 nan 8.210 nan 0.000 0.417 234 F N 1.204 121.067 119.950 -0.144 0.000 2.171 234 F HA -0.229 4.287 4.527 -0.020 0.000 0.300 234 F C 2.394 178.130 175.800 -0.106 0.000 1.090 234 F CA 1.419 59.305 58.000 -0.190 0.000 1.293 234 F CB -1.375 37.647 39.000 0.036 0.000 1.013 234 F HN 0.215 nan 8.300 nan 0.000 0.486 235 N N 0.492 119.280 118.700 0.146 0.000 2.142 235 N HA -0.203 4.525 4.740 -0.020 0.000 0.186 235 N C 1.768 177.306 175.510 0.047 0.000 1.023 235 N CA 1.599 54.707 53.050 0.097 0.000 0.852 235 N CB -0.298 38.229 38.487 0.066 0.000 0.998 235 N HN 0.409 nan 8.380 nan 0.000 0.424 236 E N -0.382 119.821 120.200 0.005 0.000 2.152 236 E HA -0.031 4.307 4.350 -0.020 0.000 0.192 236 E C 1.922 178.511 176.600 -0.019 0.000 0.983 236 E CA 0.534 56.931 56.400 -0.005 0.000 0.818 236 E CB -0.042 29.648 29.700 -0.017 0.000 0.758 236 E HN 0.395 nan 8.360 nan 0.000 0.467 237 L N 0.671 121.837 121.223 -0.095 0.000 2.093 237 L HA -0.164 4.164 4.340 -0.020 0.000 0.208 237 L C 2.241 179.130 176.870 0.032 0.000 1.085 237 L CA 1.419 56.168 54.840 -0.152 0.000 0.755 237 L CB -0.324 41.362 42.059 -0.622 0.000 0.904 237 L HN 0.230 nan 8.230 nan 0.000 0.435 238 D N -0.259 120.204 120.400 0.106 0.000 2.078 238 D HA -0.283 4.345 4.640 -0.020 0.000 0.193 238 D C 2.218 178.599 176.300 0.134 0.000 0.990 238 D CA 1.335 55.464 54.000 0.215 0.000 0.827 238 D CB -0.004 40.919 40.800 0.205 0.000 0.975 238 D HN 0.174 nan 8.370 nan 0.000 0.451 239 Q N -0.443 119.411 119.800 0.089 0.000 2.197 239 Q HA -0.217 4.111 4.340 -0.020 0.000 0.207 239 Q C 2.031 178.071 176.000 0.067 0.000 0.984 239 Q CA 1.421 57.265 55.803 0.067 0.000 0.869 239 Q CB -0.328 28.439 28.738 0.048 0.000 0.906 239 Q HN 0.410 nan 8.270 nan 0.000 0.426 240 A N 0.189 123.050 122.820 0.070 0.000 2.139 240 A HA -0.159 4.149 4.320 -0.020 0.000 0.221 240 A C 1.979 179.613 177.584 0.082 0.000 1.159 240 A CA 1.572 53.651 52.037 0.070 0.000 0.662 240 A CB -0.964 18.078 19.000 0.071 0.000 0.796 240 A HN 0.606 nan 8.150 nan 0.000 0.463 241 G N -1.015 107.844 108.800 0.098 0.000 2.505 241 G HA2 0.184 4.132 3.960 -0.020 0.000 0.214 241 G HA3 0.184 4.132 3.960 -0.020 0.000 0.214 241 G C 0.789 175.728 174.900 0.065 0.000 1.237 241 G CA 0.962 46.117 45.100 0.091 0.000 0.802 241 G HN 0.843 nan 8.290 nan 0.000 0.549 242 S N 0.000 115.735 115.700 0.059 0.000 2.498 242 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 242 S CA 0.000 58.227 58.200 0.045 0.000 1.107 242 S CB 0.000 63.224 63.200 0.041 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517