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 3aj1_1_F DATA FIRST_RESID 6 DATA SEQUENCE KKPDFTLFLQ TLSWEIDDQV GIEVRNELLR EVGRGXGTRI XPPPCQTVDK DATA SEQUENCE LQIELNALLA LIGWGTVTLE LLSEDQSLRI VHENLPQVGS AGEPSGTWLA DATA SEQUENCE PVLEGLYGRW VTSQAGAFGD YVVTRDVDAE DLNAVPRQTI IXYXRVRSSA DATA SEQUENCE T 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.574 176.600 -0.044 0.000 0.988 6 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 6 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 7 K N 0.995 121.371 120.400 -0.040 0.000 5.617 7 K HA -0.152 4.168 4.320 -0.000 0.000 0.401 7 K C -2.421 174.106 176.600 -0.121 0.000 0.978 7 K CA 0.207 56.463 56.287 -0.052 0.000 1.200 7 K CB -0.925 31.560 32.500 -0.025 0.000 1.863 7 K HN 0.346 nan 8.250 nan 0.000 0.382 8 P HA 0.017 nan 4.420 nan 0.000 0.267 8 P C -0.168 176.788 177.300 -0.572 0.000 1.205 8 P CA 0.047 62.903 63.100 -0.408 0.000 0.765 8 P CB 0.540 31.919 31.700 -0.534 0.000 0.828 9 D N 2.389 122.509 120.400 -0.466 0.000 2.232 9 D HA 0.094 4.734 4.640 -0.000 0.000 0.242 9 D C -0.401 175.653 176.300 -0.409 0.000 1.093 9 D CA -0.320 53.487 54.000 -0.321 0.000 0.845 9 D CB 0.609 41.324 40.800 -0.141 0.000 1.124 9 D HN 0.159 nan 8.370 nan 0.000 0.467 10 F N 1.583 121.576 119.950 0.073 0.000 2.678 10 F HA 0.076 4.603 4.527 -0.000 0.000 0.305 10 F C 2.423 178.315 175.800 0.153 0.000 1.090 10 F CA -0.205 57.872 58.000 0.127 0.000 1.272 10 F CB 0.137 39.225 39.000 0.147 0.000 1.060 10 F HN 0.336 nan 8.300 nan 0.000 0.576 11 T N 1.402 116.084 114.554 0.212 0.000 2.653 11 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 11 T C 2.196 176.947 174.700 0.085 0.000 1.035 11 T CA 1.330 63.506 62.100 0.126 0.000 1.154 11 T CB -0.305 68.596 68.868 0.056 0.000 0.862 11 T HN 0.186 nan 8.240 nan 0.000 0.441 12 L N 0.118 121.390 121.223 0.081 0.000 2.156 12 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 12 L C 2.177 179.087 176.870 0.065 0.000 1.095 12 L CA 1.522 56.381 54.840 0.032 0.000 0.770 12 L CB -0.765 41.303 42.059 0.016 0.000 0.914 12 L HN 0.263 nan 8.230 nan 0.000 0.439 13 F N 0.563 120.539 119.950 0.044 0.000 2.075 13 F HA -0.270 4.257 4.527 0.000 0.000 0.297 13 F C 2.135 177.941 175.800 0.010 0.000 1.113 13 F CA 1.535 59.572 58.000 0.062 0.000 1.218 13 F CB -0.325 38.785 39.000 0.183 0.000 0.984 13 F HN 0.014 nan 8.300 nan 0.000 0.472 14 L N 0.636 121.836 121.223 -0.039 0.000 2.093 14 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 14 L C 2.447 179.122 176.870 -0.325 0.000 1.085 14 L CA 1.587 56.309 54.840 -0.198 0.000 0.755 14 L CB -1.454 40.639 42.059 0.057 0.000 0.904 14 L HN 0.293 nan 8.230 nan 0.000 0.435 15 Q N -1.118 118.553 119.800 -0.215 0.000 2.050 15 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 15 Q C 2.077 177.891 176.000 -0.310 0.000 0.980 15 Q CA 2.347 58.003 55.803 -0.245 0.000 0.840 15 Q CB -0.288 28.330 28.738 -0.200 0.000 0.898 15 Q HN 0.668 nan 8.270 nan 0.000 0.424 16 T N -0.429 113.938 114.554 -0.312 0.000 2.857 16 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 16 T C 1.792 176.323 174.700 -0.280 0.000 1.048 16 T CA 0.753 62.679 62.100 -0.289 0.000 1.139 16 T CB -0.265 68.467 68.868 -0.227 0.000 0.874 16 T HN 0.152 nan 8.240 nan 0.000 0.455 17 L N 2.284 123.230 121.223 -0.462 0.000 2.156 17 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 17 L C 2.691 179.322 176.870 -0.399 0.000 1.095 17 L CA 1.695 56.260 54.840 -0.458 0.000 0.770 17 L CB -0.610 41.024 42.059 -0.709 0.000 0.914 17 L HN 0.462 nan 8.230 nan 0.000 0.439 18 S N -1.376 113.943 115.700 -0.636 0.000 2.368 18 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 18 S C 1.730 176.132 174.600 -0.330 0.000 1.030 18 S CA 1.182 58.776 58.200 -1.009 0.000 0.999 18 S CB -1.216 61.085 63.200 -1.499 0.000 0.844 18 S HN 0.579 nan 8.310 nan 0.000 0.459 19 W N 2.074 123.143 121.300 -0.385 0.000 2.379 19 W HA 0.164 4.824 4.660 -0.000 0.000 0.307 19 W C 2.775 179.212 176.519 -0.136 0.000 1.200 19 W CA 0.850 58.070 57.345 -0.209 0.000 1.297 19 W CB -0.936 28.422 29.460 -0.171 0.000 1.140 19 W HN 0.381 nan 8.180 nan 0.000 0.507 20 E N 0.503 120.748 120.200 0.076 0.000 2.077 20 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 20 E C 1.959 178.576 176.600 0.028 0.000 0.989 20 E CA 1.705 58.127 56.400 0.036 0.000 0.800 20 E CB -0.666 29.031 29.700 -0.005 0.000 0.746 20 E HN 0.247 nan 8.360 nan 0.000 0.452 21 I N 0.670 121.259 120.570 0.031 0.000 2.179 21 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 21 I C 1.790 177.959 176.117 0.087 0.000 1.088 21 I CA 1.451 62.804 61.300 0.088 0.000 1.357 21 I CB -0.364 37.753 38.000 0.196 0.000 1.051 21 I HN 0.121 nan 8.210 nan 0.000 0.409 22 D N 0.824 121.270 120.400 0.076 0.000 2.106 22 D HA -0.246 4.394 4.640 -0.000 0.000 0.191 22 D C 1.742 178.034 176.300 -0.014 0.000 0.997 22 D CA 1.598 55.618 54.000 0.034 0.000 0.834 22 D CB -0.490 40.279 40.800 -0.052 0.000 0.956 22 D HN 0.278 nan 8.370 nan 0.000 0.448 23 D N -0.170 120.211 120.400 -0.031 0.000 2.126 23 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 23 D C 2.052 178.351 176.300 -0.002 0.000 1.001 23 D CA 1.369 55.356 54.000 -0.022 0.000 0.841 23 D CB 0.110 40.913 40.800 0.005 0.000 0.949 23 D HN 0.252 nan 8.370 nan 0.000 0.446 24 Q N -0.906 118.903 119.800 0.014 0.000 2.049 24 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 24 Q C 2.261 178.271 176.000 0.016 0.000 0.971 24 Q CA 1.643 57.457 55.803 0.017 0.000 0.833 24 Q CB 0.308 29.062 28.738 0.026 0.000 0.896 24 Q HN 0.459 nan 8.270 nan 0.000 0.434 25 V N -4.801 115.127 119.914 0.022 0.000 3.612 25 V HA 0.473 4.593 4.120 -0.000 0.000 0.268 25 V C 0.672 176.773 176.094 0.012 0.000 1.365 25 V CA 0.393 62.704 62.300 0.019 0.000 1.044 25 V CB 0.216 32.054 31.823 0.025 0.000 0.820 25 V HN 0.362 nan 8.190 nan 0.000 0.444 26 G N 0.589 109.396 108.800 0.012 0.000 2.795 26 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.664 26 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.664 26 G C 0.124 175.030 174.900 0.009 0.000 1.381 26 G CA -0.067 45.034 45.100 0.003 0.000 0.853 26 G HN 0.370 nan 8.290 nan 0.000 0.545 27 I N -0.103 120.467 120.570 -0.001 0.000 2.179 27 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 27 I C 2.662 178.767 176.117 -0.019 0.000 1.088 27 I CA 2.182 63.480 61.300 -0.004 0.000 1.357 27 I CB -0.245 37.748 38.000 -0.011 0.000 1.051 27 I HN 0.729 nan 8.210 nan 0.000 0.409 28 E N 0.217 120.406 120.200 -0.019 0.000 2.106 28 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 28 E C 2.161 178.744 176.600 -0.027 0.000 0.984 28 E CA 1.031 57.416 56.400 -0.025 0.000 0.806 28 E CB 0.080 29.768 29.700 -0.019 0.000 0.750 28 E HN 0.244 nan 8.360 nan 0.000 0.458 29 V N 0.890 120.794 119.914 -0.017 0.000 2.407 29 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 29 V C 2.461 178.544 176.094 -0.019 0.000 1.041 29 V CA 1.620 63.912 62.300 -0.014 0.000 1.040 29 V CB -0.552 31.270 31.823 -0.002 0.000 0.671 29 V HN 0.260 nan 8.190 nan 0.000 0.455 30 R N 1.132 121.627 120.500 -0.009 0.000 2.083 30 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 30 R C 2.027 178.259 176.300 -0.113 0.000 1.137 30 R CA 2.328 58.417 56.100 -0.018 0.000 0.951 30 R CB -0.796 29.536 30.300 0.053 0.000 0.851 30 R HN 0.491 nan 8.270 nan 0.000 0.434 31 N N 1.077 119.705 118.700 -0.120 0.000 2.094 31 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 31 N C 1.669 177.107 175.510 -0.119 0.000 1.023 31 N CA 1.654 54.614 53.050 -0.150 0.000 0.857 31 N CB -0.407 38.014 38.487 -0.110 0.000 1.013 31 N HN 0.336 nan 8.380 nan 0.000 0.426 32 E N 0.701 120.854 120.200 -0.079 0.000 2.106 32 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 32 E C 1.874 178.435 176.600 -0.065 0.000 0.984 32 E CA 0.337 56.700 56.400 -0.062 0.000 0.806 32 E CB -0.444 29.232 29.700 -0.041 0.000 0.750 32 E HN 0.272 nan 8.360 nan 0.000 0.458 33 L N -0.185 121.000 121.223 -0.063 0.000 2.012 33 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 33 L C 1.987 178.806 176.870 -0.085 0.000 1.073 33 L CA 1.523 56.330 54.840 -0.055 0.000 0.748 33 L CB -0.601 41.440 42.059 -0.030 0.000 0.891 33 L HN 0.221 nan 8.230 nan 0.000 0.431 34 L N -0.379 120.759 121.223 -0.142 0.000 2.141 34 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 34 L C 2.721 179.502 176.870 -0.148 0.000 1.094 34 L CA 1.550 56.275 54.840 -0.192 0.000 0.763 34 L CB -0.923 40.922 42.059 -0.358 0.000 0.908 34 L HN 0.293 nan 8.230 nan 0.000 0.437 35 R N -0.990 119.435 120.500 -0.124 0.000 2.092 35 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 35 R C 2.006 178.249 176.300 -0.094 0.000 1.119 35 R CA 0.731 56.770 56.100 -0.102 0.000 0.970 35 R CB -0.083 30.169 30.300 -0.079 0.000 0.864 35 R HN 0.298 nan 8.270 nan 0.000 0.440 36 E N 0.420 120.572 120.200 -0.080 0.000 2.106 36 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 36 E C 2.130 178.682 176.600 -0.080 0.000 0.984 36 E CA 0.896 57.254 56.400 -0.069 0.000 0.806 36 E CB -0.102 29.567 29.700 -0.051 0.000 0.750 36 E HN 0.090 nan 8.360 nan 0.000 0.458 37 V N 0.810 120.674 119.914 -0.083 0.000 2.287 37 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 37 V C 2.428 178.442 176.094 -0.134 0.000 1.053 37 V CA 2.055 64.303 62.300 -0.087 0.000 1.027 37 V CB -1.171 30.613 31.823 -0.064 0.000 0.646 37 V HN 0.334 nan 8.190 nan 0.000 0.447 38 G N -0.105 108.601 108.800 -0.157 0.000 2.469 38 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 38 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 38 G C 1.730 176.475 174.900 -0.258 0.000 1.150 38 G CA 0.908 45.869 45.100 -0.232 0.000 0.763 38 G HN 0.473 nan 8.290 nan 0.000 0.561 39 R N 0.471 120.864 120.500 -0.179 0.000 2.115 39 R HA 0.055 4.395 4.340 -0.000 0.000 0.230 39 R C 1.950 178.171 176.300 -0.133 0.000 1.111 39 R CA 0.353 56.362 56.100 -0.151 0.000 0.976 39 R CB -0.384 29.858 30.300 -0.096 0.000 0.870 39 R HN 0.340 nan 8.270 nan 0.000 0.445 43 T N -1.880 112.665 114.554 -0.014 0.000 3.107 43 T HA 0.302 4.652 4.350 -0.000 0.000 0.249 43 T C 1.872 176.576 174.700 0.007 0.000 1.096 43 T CA 0.577 62.679 62.100 0.003 0.000 1.012 43 T CB 0.231 69.089 68.868 -0.017 0.000 0.977 43 T HN 0.238 nan 8.240 nan 0.000 0.527 44 R N 0.187 120.692 120.500 0.008 0.000 2.257 44 R HA 0.481 4.821 4.340 -0.000 0.000 0.195 44 R C 0.911 177.226 176.300 0.026 0.000 0.921 44 R CA 0.351 56.453 56.100 0.003 0.000 1.069 44 R CB 0.422 30.707 30.300 -0.024 0.000 1.115 44 R HN 0.570 nan 8.270 nan 0.000 0.571 48 P HA 0.411 nan 4.420 nan 0.000 0.282 48 P C -2.676 174.597 177.300 -0.045 0.000 1.287 48 P CA -1.420 61.642 63.100 -0.064 0.000 0.792 48 P CB -0.911 30.756 31.700 -0.055 0.000 1.163 49 P HA 0.068 nan 4.420 nan 0.000 0.265 49 P C -0.665 176.631 177.300 -0.006 0.000 1.193 49 P CA 0.311 63.411 63.100 -0.001 0.000 0.765 49 P CB 0.059 31.768 31.700 0.013 0.000 0.823 50 C N 3.553 122.854 119.300 0.003 0.000 2.364 50 C HA 0.183 4.644 4.460 -0.000 0.000 0.324 50 C C 1.429 176.429 174.990 0.016 0.000 1.234 50 C CA -0.386 58.632 59.018 -0.000 0.000 1.417 50 C CB 1.363 29.096 27.740 -0.013 0.000 2.101 50 C HN 0.559 nan 8.230 nan 0.000 0.466 51 Q N 1.026 120.834 119.800 0.014 0.000 2.291 51 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 51 Q C 1.206 177.217 176.000 0.019 0.000 0.970 51 Q CA 1.085 56.901 55.803 0.020 0.000 0.876 51 Q CB -0.158 28.589 28.738 0.015 0.000 0.935 51 Q HN 0.961 nan 8.270 nan 0.000 0.455 52 T N -5.161 109.400 114.554 0.012 0.000 2.865 52 T HA 0.469 4.819 4.350 -0.000 0.000 0.294 52 T C 1.040 175.743 174.700 0.005 0.000 1.119 52 T CA -0.611 61.495 62.100 0.010 0.000 1.007 52 T CB 1.174 70.046 68.868 0.006 0.000 1.225 52 T HN -0.246 nan 8.240 nan 0.000 0.515 53 V N 0.792 120.708 119.914 0.003 0.000 2.358 53 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 53 V C 2.517 178.610 176.094 -0.003 0.000 1.047 53 V CA 2.431 64.731 62.300 -0.001 0.000 1.035 53 V CB -0.944 30.875 31.823 -0.006 0.000 0.658 53 V HN 1.097 nan 8.190 nan 0.000 0.452 54 D N 0.052 120.450 120.400 -0.004 0.000 2.149 54 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 54 D C 2.163 178.458 176.300 -0.009 0.000 0.990 54 D CA 1.402 55.399 54.000 -0.005 0.000 0.839 54 D CB -0.055 40.742 40.800 -0.005 0.000 0.948 54 D HN 0.383 nan 8.370 nan 0.000 0.460 55 K N -0.622 119.772 120.400 -0.009 0.000 2.103 55 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 55 K C 1.964 178.548 176.600 -0.026 0.000 1.052 55 K CA 0.427 56.704 56.287 -0.017 0.000 0.945 55 K CB -0.088 32.403 32.500 -0.014 0.000 0.722 55 K HN 0.162 nan 8.250 nan 0.000 0.443 56 L N 1.967 123.178 121.223 -0.020 0.000 2.027 56 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 56 L C 2.546 179.401 176.870 -0.025 0.000 1.074 56 L CA 1.717 56.541 54.840 -0.028 0.000 0.745 56 L CB -0.590 41.467 42.059 -0.004 0.000 0.898 56 L HN 0.180 nan 8.230 nan 0.000 0.433 57 Q N -0.442 119.356 119.800 -0.003 0.000 2.077 57 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 57 Q C 2.230 178.226 176.000 -0.006 0.000 0.989 57 Q CA 2.679 58.488 55.803 0.011 0.000 0.853 57 Q CB -0.328 28.415 28.738 0.008 0.000 0.907 57 Q HN 0.645 nan 8.270 nan 0.000 0.418 58 I N 0.695 121.252 120.570 -0.021 0.000 2.226 58 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 58 I C 2.311 178.393 176.117 -0.057 0.000 1.100 58 I CA 1.115 62.397 61.300 -0.030 0.000 1.374 58 I CB -0.230 37.754 38.000 -0.028 0.000 1.057 58 I HN 0.249 nan 8.210 nan 0.000 0.413 59 E N 0.239 120.388 120.200 -0.085 0.000 2.107 59 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 59 E C 2.223 178.689 176.600 -0.224 0.000 0.982 59 E CA 0.983 57.299 56.400 -0.141 0.000 0.809 59 E CB -0.201 29.407 29.700 -0.153 0.000 0.756 59 E HN 0.290 nan 8.360 nan 0.000 0.459 60 L N 2.015 123.110 121.223 -0.215 0.000 2.046 60 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 60 L C 1.887 178.696 176.870 -0.102 0.000 1.077 60 L CA 1.371 56.048 54.840 -0.273 0.000 0.747 60 L CB -0.928 41.115 42.059 -0.026 0.000 0.896 60 L HN 0.088 nan 8.230 nan 0.000 0.432 61 N N -0.528 118.162 118.700 -0.016 0.000 2.223 61 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 61 N C 1.780 177.289 175.510 -0.002 0.000 1.016 61 N CA 1.275 54.339 53.050 0.023 0.000 0.863 61 N CB 0.011 38.510 38.487 0.020 0.000 0.983 61 N HN 0.365 nan 8.380 nan 0.000 0.429 62 A N 0.996 123.785 122.820 -0.051 0.000 1.898 62 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 62 A C 2.083 179.636 177.584 -0.052 0.000 1.181 62 A CA 0.848 52.856 52.037 -0.049 0.000 0.620 62 A CB -0.435 18.524 19.000 -0.068 0.000 0.819 62 A HN 0.087 nan 8.150 nan 0.000 0.442 63 L N -0.385 120.764 121.223 -0.124 0.000 2.083 63 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 63 L C 2.410 179.313 176.870 0.055 0.000 1.083 63 L CA 1.343 56.120 54.840 -0.104 0.000 0.752 63 L CB -1.191 40.648 42.059 -0.367 0.000 0.899 63 L HN 0.363 nan 8.230 nan 0.000 0.433 64 L N -1.225 120.068 121.223 0.116 0.000 2.156 64 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 64 L C 2.555 179.533 176.870 0.180 0.000 1.095 64 L CA 0.965 55.939 54.840 0.223 0.000 0.770 64 L CB -0.591 41.645 42.059 0.295 0.000 0.914 64 L HN 0.217 nan 8.230 nan 0.000 0.439 65 A N -0.412 122.475 122.820 0.112 0.000 1.969 65 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 65 A C 2.154 179.791 177.584 0.088 0.000 1.169 65 A CA 1.059 53.153 52.037 0.095 0.000 0.635 65 A CB -0.481 18.552 19.000 0.056 0.000 0.810 65 A HN 0.269 nan 8.150 nan 0.000 0.445 66 L N 0.089 121.352 121.223 0.065 0.000 2.131 66 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 66 L C 2.096 179.011 176.870 0.074 0.000 1.092 66 L CA 2.057 56.928 54.840 0.052 0.000 0.759 66 L CB -0.324 41.750 42.059 0.025 0.000 0.903 66 L HN 0.659 nan 8.230 nan 0.000 0.435 67 I N -5.531 115.096 120.570 0.096 0.000 4.057 67 I HA 0.466 4.636 4.170 -0.000 0.000 0.334 67 I C 1.308 177.615 176.117 0.316 0.000 1.308 67 I CA 0.462 61.840 61.300 0.129 0.000 1.125 67 I CB -0.087 37.877 38.000 -0.060 0.000 1.034 67 I HN 0.169 nan 8.210 nan 0.000 0.401 68 G N 1.056 110.033 108.800 0.295 0.000 2.160 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 68 G C -0.211 174.939 174.900 0.416 0.000 1.022 68 G CA 0.169 45.450 45.100 0.302 0.000 0.741 68 G HN 0.536 nan 8.290 nan 0.000 0.508 69 W N 0.826 122.206 121.300 0.133 0.000 3.325 69 W HA 0.515 5.175 4.660 0.000 0.000 0.370 69 W C 1.394 178.062 176.519 0.249 0.000 1.169 69 W CA 0.556 58.011 57.345 0.183 0.000 1.874 69 W CB -0.055 29.514 29.460 0.182 0.000 1.076 69 W HN 1.269 nan 8.180 nan 0.000 0.684 70 G N 0.399 109.374 108.800 0.291 0.000 2.500 70 G HA2 0.014 3.974 3.960 -0.000 0.000 0.209 70 G HA3 0.014 3.974 3.960 -0.000 0.000 0.209 70 G C -0.189 174.709 174.900 -0.003 0.000 1.283 70 G CA -0.434 44.730 45.100 0.108 0.000 0.960 70 G HN 0.309 nan 8.290 nan 0.000 0.528 71 T N -3.319 111.123 114.554 -0.186 0.000 2.901 71 T HA 0.847 5.197 4.350 -0.000 0.000 0.293 71 T C -0.814 173.742 174.700 -0.240 0.000 1.084 71 T CA -0.022 61.997 62.100 -0.135 0.000 1.008 71 T CB 2.049 70.882 68.868 -0.057 0.000 1.170 71 T HN 2.199 nan 8.240 nan 0.000 0.509 72 V N 1.517 121.396 119.914 -0.059 0.000 2.888 72 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 72 V C -0.755 175.338 176.094 -0.003 0.000 1.114 72 V CA -0.144 62.152 62.300 -0.007 0.000 0.940 72 V CB 2.296 34.239 31.823 0.200 0.000 1.021 72 V HN 1.476 nan 8.190 nan 0.000 0.426 73 T N 5.073 119.607 114.554 -0.033 0.000 2.807 73 T HA 0.722 5.072 4.350 -0.000 0.000 0.279 73 T C -0.812 173.855 174.700 -0.055 0.000 0.993 73 T CA -0.610 61.470 62.100 -0.033 0.000 0.970 73 T CB 1.169 70.016 68.868 -0.036 0.000 0.950 73 T HN 0.587 nan 8.240 nan 0.000 0.441 74 L N 2.835 124.035 121.223 -0.038 0.000 2.282 74 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 74 L C 0.405 177.246 176.870 -0.048 0.000 1.033 74 L CA -0.683 54.125 54.840 -0.054 0.000 0.807 74 L CB 1.425 43.470 42.059 -0.024 0.000 1.209 74 L HN 0.721 nan 8.230 nan 0.000 0.423 75 E N 2.932 123.095 120.200 -0.063 0.000 2.199 75 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 75 E C -1.461 175.121 176.600 -0.029 0.000 0.882 75 E CA -1.033 55.344 56.400 -0.039 0.000 0.759 75 E CB 2.357 32.036 29.700 -0.035 0.000 1.148 75 E HN 0.314 nan 8.360 nan 0.000 0.412 76 L N 5.550 126.764 121.223 -0.016 0.000 2.319 76 L HA 0.086 4.426 4.340 -0.000 0.000 0.280 76 L C 0.154 177.031 176.870 0.010 0.000 1.099 76 L CA 0.175 55.010 54.840 -0.007 0.000 0.828 76 L CB 0.846 42.901 42.059 -0.006 0.000 1.150 76 L HN 0.688 nan 8.230 nan 0.000 0.442 77 L N 2.214 123.452 121.223 0.024 0.000 2.349 77 L HA 0.330 4.670 4.340 -0.000 0.000 0.200 77 L C 0.733 177.622 176.870 0.032 0.000 1.064 77 L CA 0.665 55.528 54.840 0.038 0.000 0.821 77 L CB -0.906 41.193 42.059 0.067 0.000 1.027 77 L HN 0.544 nan 8.230 nan 0.000 0.476 78 S N -0.991 114.729 115.700 0.033 0.000 2.526 78 S HA 0.280 4.750 4.470 -0.000 0.000 0.293 78 S C 0.678 175.299 174.600 0.035 0.000 1.092 78 S CA -0.526 57.694 58.200 0.034 0.000 0.980 78 S CB 2.498 65.722 63.200 0.041 0.000 1.048 78 S HN 0.057 nan 8.310 nan 0.000 0.483 79 E N 1.622 121.844 120.200 0.036 0.000 2.086 79 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 79 E C 0.691 177.323 176.600 0.053 0.000 1.012 79 E CA 1.894 58.317 56.400 0.037 0.000 0.812 79 E CB 0.125 29.847 29.700 0.037 0.000 0.743 79 E HN 0.540 nan 8.360 nan 0.000 0.453 80 D N -1.507 118.942 120.400 0.083 0.000 2.449 80 D HA 0.038 4.678 4.640 -0.000 0.000 0.210 80 D C 1.534 177.951 176.300 0.194 0.000 1.094 80 D CA 0.004 54.094 54.000 0.149 0.000 0.846 80 D CB 0.205 41.111 40.800 0.177 0.000 1.003 80 D HN 0.165 nan 8.370 nan 0.000 0.504 81 Q N 0.289 120.165 119.800 0.127 0.000 2.062 81 Q HA 0.030 4.370 4.340 -0.000 0.000 0.196 81 Q C 0.420 176.483 176.000 0.105 0.000 0.967 81 Q CA 0.749 56.636 55.803 0.140 0.000 0.832 81 Q CB 0.508 29.299 28.738 0.089 0.000 0.899 81 Q HN -0.077 nan 8.270 nan 0.000 0.442 82 S N -0.685 115.040 115.700 0.042 0.000 2.540 82 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 82 S C -1.660 172.944 174.600 0.007 0.000 1.123 82 S CA -0.648 57.578 58.200 0.042 0.000 0.907 82 S CB 1.027 64.278 63.200 0.085 0.000 1.081 82 S HN 0.189 nan 8.310 nan 0.000 0.476 83 L N 3.413 124.637 121.223 0.001 0.000 2.385 83 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 83 L C -0.213 176.628 176.870 -0.048 0.000 0.990 83 L CA -0.698 54.119 54.840 -0.039 0.000 0.821 83 L CB 1.823 43.822 42.059 -0.100 0.000 1.279 83 L HN 0.527 nan 8.230 nan 0.000 0.412 84 R N 4.232 124.659 120.500 -0.121 0.000 2.265 84 R HA 0.558 4.898 4.340 -0.000 0.000 0.319 84 R C -1.082 175.030 176.300 -0.313 0.000 1.006 84 R CA -0.530 55.342 56.100 -0.379 0.000 0.880 84 R CB 1.043 31.097 30.300 -0.410 0.000 1.077 84 R HN 0.546 nan 8.270 nan 0.000 0.454 85 I N 4.877 125.214 120.570 -0.388 0.000 2.354 85 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 85 I C -0.401 175.533 176.117 -0.306 0.000 1.007 85 I CA -0.826 60.267 61.300 -0.345 0.000 1.167 85 I CB 1.898 39.621 38.000 -0.462 0.000 1.320 85 I HN 0.163 nan 8.210 nan 0.000 0.458 86 V N 5.766 125.557 119.914 -0.205 0.000 2.328 86 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 86 V C -0.396 175.672 176.094 -0.044 0.000 1.021 86 V CA -0.588 61.640 62.300 -0.119 0.000 0.838 86 V CB 0.926 32.693 31.823 -0.093 0.000 0.999 86 V HN 0.611 nan 8.190 nan 0.000 0.447 87 H N 3.535 122.557 119.070 -0.080 0.000 2.504 87 H HA 0.485 5.041 4.556 -0.000 0.000 0.322 87 H C -0.157 175.193 175.328 0.038 0.000 1.055 87 H CA -0.340 55.716 56.048 0.014 0.000 1.231 87 H CB 0.981 30.790 29.762 0.078 0.000 1.417 87 H HN 0.698 nan 8.280 nan 0.000 0.472 88 E N 3.417 123.520 120.200 -0.162 0.000 2.231 88 E HA 0.147 4.497 4.350 -0.000 0.000 0.277 88 E C -0.355 176.232 176.600 -0.022 0.000 0.999 88 E CA -0.721 55.648 56.400 -0.050 0.000 0.827 88 E CB 0.910 30.573 29.700 -0.062 0.000 1.101 88 E HN 0.840 nan 8.360 nan 0.000 0.393 89 N N 1.249 119.991 118.700 0.070 0.000 2.746 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 89 N C -0.715 174.882 175.510 0.145 0.000 1.055 89 N CA -0.152 52.943 53.050 0.075 0.000 0.699 89 N CB -1.140 37.369 38.487 0.037 0.000 0.919 89 N HN 0.345 nan 8.380 nan 0.000 0.548 90 L N 0.399 121.750 121.223 0.213 0.000 2.540 90 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 90 L C -1.818 174.990 176.870 -0.103 0.000 1.212 90 L CA -0.629 54.252 54.840 0.069 0.000 0.893 90 L CB 0.396 42.463 42.059 0.014 0.000 1.138 90 L HN 0.001 nan 8.230 nan 0.000 0.491 91 P HA -0.016 nan 4.420 nan 0.000 0.264 91 P C -1.362 175.828 177.300 -0.184 0.000 1.193 91 P CA 0.162 63.065 63.100 -0.328 0.000 0.763 91 P CB 0.421 31.721 31.700 -0.666 0.000 0.810 92 Q N 2.185 121.933 119.800 -0.087 0.000 2.259 92 Q HA 0.383 4.723 4.340 -0.000 0.000 0.249 92 Q C -0.849 175.143 176.000 -0.013 0.000 0.914 92 Q CA -0.429 55.358 55.803 -0.027 0.000 0.904 92 Q CB 0.720 29.454 28.738 -0.006 0.000 1.213 92 Q HN 0.169 nan 8.270 nan 0.000 0.428 93 V N 4.297 124.225 119.914 0.023 0.000 2.575 93 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 93 V C 0.196 176.283 176.094 -0.011 0.000 1.087 93 V CA 0.604 62.913 62.300 0.015 0.000 1.193 93 V CB 0.230 32.087 31.823 0.057 0.000 1.426 93 V HN 1.087 nan 8.190 nan 0.000 0.623 94 G N 2.362 111.163 108.800 0.001 0.000 2.584 94 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.229 94 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.229 94 G C 0.724 175.670 174.900 0.078 0.000 1.320 94 G CA 0.299 45.410 45.100 0.018 0.000 0.891 94 G HN 1.247 nan 8.290 nan 0.000 0.573 95 S N -0.134 115.660 115.700 0.156 0.000 2.556 95 S HA 0.654 5.124 4.470 -0.000 0.000 0.216 95 S C 1.273 175.951 174.600 0.130 0.000 0.970 95 S CA 1.364 59.656 58.200 0.154 0.000 0.912 95 S CB 0.231 63.547 63.200 0.194 0.000 0.790 95 S HN 2.232 nan 8.310 nan 0.000 0.504 96 A N 1.133 124.028 122.820 0.125 0.000 2.386 96 A HA 0.654 4.974 4.320 -0.000 0.000 0.246 96 A C 1.082 178.780 177.584 0.191 0.000 1.089 96 A CA 0.274 52.343 52.037 0.054 0.000 0.790 96 A CB -0.813 18.115 19.000 -0.121 0.000 1.042 96 A HN 1.763 nan 8.150 nan 0.000 0.497 97 G N -0.100 108.838 108.800 0.229 0.000 2.662 97 G HA2 0.235 4.195 3.960 -0.000 0.000 0.686 97 G HA3 0.235 4.195 3.960 -0.000 0.000 0.686 97 G C -1.085 173.866 174.900 0.086 0.000 1.271 97 G CA -0.304 44.920 45.100 0.206 0.000 0.816 97 G HN 0.967 nan 8.290 nan 0.000 0.608 98 E N 1.675 121.904 120.200 0.048 0.000 2.141 98 E HA 0.537 4.887 4.350 -0.000 0.000 0.259 98 E C -1.771 174.841 176.600 0.019 0.000 0.883 98 E CA -1.385 55.029 56.400 0.023 0.000 0.744 98 E CB 1.850 31.555 29.700 0.007 0.000 1.150 98 E HN 0.551 nan 8.360 nan 0.000 0.420 99 P HA 0.138 nan 4.420 nan 0.000 0.274 99 P C -0.347 176.977 177.300 0.041 0.000 1.256 99 P CA -0.599 62.517 63.100 0.026 0.000 0.795 99 P CB 0.777 32.491 31.700 0.023 0.000 1.038 100 S N -0.402 115.322 115.700 0.040 0.000 2.552 100 S HA 0.322 4.792 4.470 -0.000 0.000 0.289 100 S C 1.473 176.111 174.600 0.062 0.000 1.304 100 S CA 1.118 59.350 58.200 0.055 0.000 1.063 100 S CB -0.482 62.747 63.200 0.048 0.000 0.848 100 S HN 0.955 nan 8.310 nan 0.000 0.499 101 G N 1.956 110.806 108.800 0.084 0.000 2.213 101 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 101 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 101 G C 0.598 175.548 174.900 0.083 0.000 0.991 101 G CA 0.383 45.528 45.100 0.075 0.000 0.629 101 G HN 1.091 nan 8.290 nan 0.000 0.517 102 T N -3.327 111.282 114.554 0.093 0.000 3.243 102 T HA 0.274 4.624 4.350 -0.000 0.000 0.264 102 T C 1.341 176.105 174.700 0.107 0.000 1.000 102 T CA 0.603 62.746 62.100 0.073 0.000 0.901 102 T CB -0.180 68.710 68.868 0.037 0.000 1.083 102 T HN 0.500 nan 8.240 nan 0.000 0.559 103 W N 1.136 122.424 121.300 -0.020 0.000 2.308 103 W HA -0.070 4.590 4.660 -0.000 0.000 0.301 103 W C 1.168 177.677 176.519 -0.016 0.000 1.220 103 W CA 0.707 58.042 57.345 -0.015 0.000 1.240 103 W CB -0.234 29.225 29.460 -0.002 0.000 1.142 103 W HN 0.318 nan 8.180 nan 0.000 0.521 104 L N 0.661 121.922 121.223 0.063 0.000 2.554 104 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 104 L C 2.438 179.245 176.870 -0.104 0.000 1.137 104 L CA 1.230 56.029 54.840 -0.067 0.000 0.863 104 L CB -1.680 40.352 42.059 -0.046 0.000 0.985 104 L HN 0.094 nan 8.230 nan 0.000 0.451 105 A N 0.894 123.655 122.820 -0.098 0.000 1.873 105 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 105 A C -0.018 177.513 177.584 -0.089 0.000 1.193 105 A CA 1.832 53.823 52.037 -0.077 0.000 0.629 105 A CB -1.842 17.125 19.000 -0.054 0.000 0.826 105 A HN 0.322 nan 8.150 nan 0.000 0.447 106 P HA -0.121 nan 4.420 nan 0.000 0.218 106 P C 1.510 178.739 177.300 -0.118 0.000 1.146 106 P CA 1.321 64.340 63.100 -0.134 0.000 0.813 106 P CB -0.189 31.391 31.700 -0.200 0.000 0.778 107 V N -1.105 118.740 119.914 -0.115 0.000 2.343 107 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 107 V C 2.326 178.361 176.094 -0.098 0.000 1.051 107 V CA 1.576 63.826 62.300 -0.084 0.000 1.036 107 V CB -1.132 30.712 31.823 0.035 0.000 0.654 107 V HN 0.050 nan 8.190 nan 0.000 0.451 108 L N -0.138 121.062 121.223 -0.040 0.000 2.027 108 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 108 L C 2.438 179.352 176.870 0.074 0.000 1.074 108 L CA 1.744 56.584 54.840 0.000 0.000 0.745 108 L CB -0.961 41.118 42.059 0.033 0.000 0.898 108 L HN 0.359 nan 8.230 nan 0.000 0.433 109 E N -0.884 119.330 120.200 0.024 0.000 2.108 109 E HA -0.272 4.078 4.350 -0.000 0.000 0.203 109 E C 2.068 178.663 176.600 -0.009 0.000 1.022 109 E CA 1.334 57.745 56.400 0.019 0.000 0.823 109 E CB -0.455 29.235 29.700 -0.016 0.000 0.744 109 E HN 0.617 nan 8.360 nan 0.000 0.456 110 G N 0.580 109.335 108.800 -0.075 0.000 2.408 110 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 110 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 110 G C 1.481 176.256 174.900 -0.210 0.000 1.156 110 G CA 0.285 45.314 45.100 -0.118 0.000 0.793 110 G HN 0.107 nan 8.290 nan 0.000 0.535 111 L N -0.299 120.717 121.223 -0.346 0.000 1.988 111 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 111 L C 2.620 179.065 176.870 -0.708 0.000 1.071 111 L CA 1.585 55.993 54.840 -0.720 0.000 0.744 111 L CB -0.804 40.644 42.059 -1.018 0.000 0.893 111 L HN 0.281 nan 8.230 nan 0.000 0.433 112 Y N 0.087 120.199 120.300 -0.313 0.000 2.207 112 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 112 Y C 2.508 178.402 175.900 -0.008 0.000 1.156 112 Y CA 1.434 59.500 58.100 -0.057 0.000 1.182 112 Y CB -1.309 37.156 38.460 0.008 0.000 0.979 112 Y HN 0.288 nan 8.280 nan 0.000 0.521 113 G N -0.262 108.590 108.800 0.086 0.000 2.469 113 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 113 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 113 G C 1.749 176.678 174.900 0.049 0.000 1.150 113 G CA 1.457 46.592 45.100 0.059 0.000 0.763 113 G HN 0.299 nan 8.290 nan 0.000 0.561 114 R N -1.066 119.422 120.500 -0.020 0.000 2.075 114 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 114 R C 2.240 178.634 176.300 0.157 0.000 1.114 114 R CA 0.957 57.062 56.100 0.010 0.000 0.972 114 R CB -0.533 29.719 30.300 -0.081 0.000 0.869 114 R HN 0.408 nan 8.270 nan 0.000 0.437 115 W N -0.010 121.273 121.300 -0.028 0.000 2.354 115 W HA -0.067 4.593 4.660 0.000 0.000 0.315 115 W C 2.039 178.571 176.519 0.022 0.000 1.206 115 W CA 0.912 58.244 57.345 -0.021 0.000 1.290 115 W CB -0.937 28.489 29.460 -0.057 0.000 1.152 115 W HN -0.032 nan 8.180 nan 0.000 0.489 116 V N -0.677 119.420 119.914 0.306 0.000 2.591 116 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 116 V C 2.081 178.248 176.094 0.123 0.000 1.053 116 V CA 1.996 64.404 62.300 0.180 0.000 1.068 116 V CB -1.251 30.665 31.823 0.155 0.000 0.689 116 V HN 0.093 nan 8.190 nan 0.000 0.462 117 T N 0.477 115.113 114.554 0.136 0.000 2.962 117 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 117 T C 1.131 175.870 174.700 0.065 0.000 1.088 117 T CA 1.065 63.240 62.100 0.125 0.000 1.127 117 T CB -0.177 68.754 68.868 0.105 0.000 0.883 117 T HN 0.671 nan 8.240 nan 0.000 0.493 118 S N 0.299 116.041 115.700 0.069 0.000 2.617 118 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 118 S C 0.180 174.780 174.600 0.000 0.000 1.292 118 S CA -0.756 57.459 58.200 0.026 0.000 1.010 118 S CB 1.476 64.714 63.200 0.064 0.000 0.944 118 S HN 0.423 nan 8.310 nan 0.000 0.536 119 Q N -0.087 119.691 119.800 -0.038 0.000 0.968 119 Q HA -0.187 4.153 4.340 -0.000 0.000 0.349 119 Q C 0.205 176.183 176.000 -0.037 0.000 1.042 119 Q CA 1.412 57.199 55.803 -0.026 0.000 0.517 119 Q CB -1.537 27.208 28.738 0.011 0.000 5.043 119 Q HN 1.669 nan 8.270 nan 0.000 0.448 120 A N 0.346 123.209 122.820 0.072 0.000 2.584 120 A HA 0.366 4.686 4.320 -0.000 0.000 0.239 120 A C 1.322 178.979 177.584 0.120 0.000 1.043 120 A CA 1.679 53.816 52.037 0.167 0.000 0.756 120 A CB -1.041 18.066 19.000 0.178 0.000 0.963 120 A HN 1.784 nan 8.150 nan 0.000 0.511 121 G N 0.747 109.660 108.800 0.188 0.000 2.238 121 G HA2 0.052 4.012 3.960 -0.000 0.000 0.217 121 G HA3 0.052 4.012 3.960 -0.000 0.000 0.217 121 G C 1.197 176.188 174.900 0.151 0.000 0.996 121 G CA 0.888 46.130 45.100 0.238 0.000 0.632 121 G HN 1.949 nan 8.290 nan 0.000 0.503 122 A N -0.001 122.725 122.820 -0.157 0.000 2.015 122 A HA 0.461 4.781 4.320 -0.000 0.000 0.219 122 A C 1.646 179.005 177.584 -0.374 0.000 1.163 122 A CA 1.796 53.619 52.037 -0.356 0.000 0.646 122 A CB -0.467 18.158 19.000 -0.626 0.000 0.806 122 A HN 0.700 nan 8.150 nan 0.000 0.448 123 F N -0.427 119.550 119.950 0.046 0.000 2.731 123 F HA 0.295 4.822 4.527 -0.000 0.000 0.304 123 F C 1.912 177.647 175.800 -0.108 0.000 1.133 123 F CA 0.251 58.245 58.000 -0.011 0.000 1.380 123 F CB -0.129 38.882 39.000 0.017 0.000 1.079 123 F HN 0.222 nan 8.300 nan 0.000 0.550 124 G N -1.296 107.401 108.800 -0.171 0.000 2.848 124 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.213 124 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.213 124 G C -0.103 174.327 174.900 -0.782 0.000 1.101 124 G CA 0.071 44.716 45.100 -0.758 0.000 0.778 124 G HN 0.204 nan 8.290 nan 0.000 0.536 125 D N -0.642 119.494 120.400 -0.440 0.000 2.746 125 D HA -0.184 4.456 4.640 -0.000 0.000 0.241 125 D C -0.633 175.517 176.300 -0.249 0.000 1.140 125 D CA 0.384 54.233 54.000 -0.252 0.000 0.707 125 D CB -1.847 38.856 40.800 -0.162 0.000 1.034 125 D HN 0.467 nan 8.370 nan 0.000 0.423 126 Y N -1.090 119.225 120.300 0.025 0.000 2.335 126 Y HA 0.506 5.056 4.550 -0.000 0.000 0.323 126 Y C 1.078 176.994 175.900 0.027 0.000 1.224 126 Y CA -0.702 57.417 58.100 0.032 0.000 1.241 126 Y CB 1.447 39.932 38.460 0.041 0.000 1.235 126 Y HN 0.049 nan 8.280 nan 0.000 0.492 127 V N -0.161 119.885 119.914 0.220 0.000 2.709 127 V HA 0.673 4.793 4.120 -0.000 0.000 0.308 127 V C -1.012 175.152 176.094 0.118 0.000 1.062 127 V CA -1.012 61.364 62.300 0.127 0.000 0.901 127 V CB 1.178 33.050 31.823 0.081 0.000 1.003 127 V HN 0.477 nan 8.190 nan 0.000 0.425 128 V N 4.186 124.153 119.914 0.089 0.000 2.394 128 V HA 0.773 4.893 4.120 -0.000 0.000 0.282 128 V C 0.522 176.653 176.094 0.061 0.000 1.031 128 V CA 0.386 62.731 62.300 0.075 0.000 0.881 128 V CB 1.513 33.380 31.823 0.072 0.000 0.982 128 V HN 1.233 nan 8.190 nan 0.000 0.451 129 T N 2.077 116.675 114.554 0.074 0.000 2.912 129 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 129 T C -0.564 174.184 174.700 0.080 0.000 1.052 129 T CA -0.914 61.224 62.100 0.063 0.000 0.996 129 T CB 1.684 70.587 68.868 0.058 0.000 1.070 129 T HN 0.609 nan 8.240 nan 0.000 0.465 130 R N 1.769 122.299 120.500 0.049 0.000 2.347 130 R HA 0.171 4.511 4.340 -0.000 0.000 0.304 130 R C -0.735 175.614 176.300 0.080 0.000 1.072 130 R CA -0.335 55.794 56.100 0.048 0.000 0.980 130 R CB 0.280 30.589 30.300 0.014 0.000 0.986 130 R HN 0.690 nan 8.270 nan 0.000 0.448 131 D N 4.156 124.633 120.400 0.128 0.000 2.313 131 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 131 D C 0.372 176.719 176.300 0.079 0.000 1.142 131 D CA -0.046 54.037 54.000 0.139 0.000 0.847 131 D CB 1.984 42.956 40.800 0.288 0.000 1.082 131 D HN 0.345 nan 8.370 nan 0.000 0.480 132 V N 3.558 123.502 119.914 0.050 0.000 2.825 132 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 132 V C 0.781 176.893 176.094 0.030 0.000 1.068 132 V CA 1.014 63.333 62.300 0.032 0.000 1.088 132 V CB 0.259 32.093 31.823 0.018 0.000 0.733 132 V HN 0.399 nan 8.190 nan 0.000 0.468 133 D N -0.683 119.735 120.400 0.031 0.000 2.424 133 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 133 D C 1.378 177.700 176.300 0.036 0.000 1.150 133 D CA 0.763 54.779 54.000 0.027 0.000 0.831 133 D CB 0.904 41.714 40.800 0.015 0.000 0.981 133 D HN 0.434 nan 8.370 nan 0.000 0.500 134 A N -0.142 122.714 122.820 0.060 0.000 2.044 134 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 134 A C 1.897 179.516 177.584 0.059 0.000 1.169 134 A CA 0.372 52.456 52.037 0.078 0.000 0.724 134 A CB 0.053 19.146 19.000 0.156 0.000 0.840 134 A HN 0.086 nan 8.150 nan 0.000 0.463 135 E N 0.574 120.804 120.200 0.049 0.000 2.077 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 135 E C 1.441 178.057 176.600 0.026 0.000 0.989 135 E CA 1.424 57.843 56.400 0.032 0.000 0.800 135 E CB -0.077 29.640 29.700 0.028 0.000 0.746 135 E HN 0.823 nan 8.360 nan 0.000 0.452 136 D N 0.264 120.679 120.400 0.025 0.000 2.301 136 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 136 D C 1.999 178.310 176.300 0.019 0.000 0.979 136 D CA 0.255 54.267 54.000 0.020 0.000 0.874 136 D CB -0.388 40.422 40.800 0.017 0.000 0.968 136 D HN 0.181 nan 8.370 nan 0.000 0.510 137 L N 0.517 121.753 121.223 0.021 0.000 2.046 137 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 137 L C 2.252 179.133 176.870 0.019 0.000 1.077 137 L CA 1.210 56.062 54.840 0.019 0.000 0.747 137 L CB -0.449 41.623 42.059 0.022 0.000 0.896 137 L HN 0.117 nan 8.230 nan 0.000 0.432 138 N N -0.331 118.383 118.700 0.023 0.000 2.322 138 N HA 0.069 4.809 4.740 -0.000 0.000 0.194 138 N C 0.511 176.031 175.510 0.016 0.000 1.126 138 N CA 0.454 53.516 53.050 0.020 0.000 0.845 138 N CB 0.315 38.816 38.487 0.024 0.000 0.976 138 N HN 0.255 nan 8.380 nan 0.000 0.475 139 A N 0.721 123.551 122.820 0.016 0.000 2.560 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.299 139 A C 0.422 178.015 177.584 0.014 0.000 1.484 139 A CA 0.807 52.853 52.037 0.014 0.000 0.749 139 A CB -2.528 16.479 19.000 0.012 0.000 1.072 139 A HN 0.335 nan 8.150 nan 0.000 0.426 140 V N -1.838 118.086 119.914 0.016 0.000 2.775 140 V HA 0.673 4.793 4.120 -0.000 0.000 0.299 140 V C -1.220 174.884 176.094 0.016 0.000 1.062 140 V CA -1.584 60.725 62.300 0.015 0.000 1.063 140 V CB 0.244 32.076 31.823 0.015 0.000 0.994 140 V HN 0.462 nan 8.190 nan 0.000 0.483 141 P HA 0.098 nan 4.420 nan 0.000 0.266 141 P C 0.759 178.073 177.300 0.023 0.000 1.186 141 P CA 0.161 63.272 63.100 0.018 0.000 0.767 141 P CB 0.317 32.028 31.700 0.018 0.000 0.820 142 R N 2.217 122.730 120.500 0.023 0.000 2.119 142 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 142 R C 1.214 177.532 176.300 0.031 0.000 1.146 142 R CA 1.705 57.820 56.100 0.026 0.000 0.962 142 R CB -0.172 30.142 30.300 0.024 0.000 0.863 142 R HN 0.444 nan 8.270 nan 0.000 0.442 143 Q N -0.007 119.814 119.800 0.034 0.000 2.280 143 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 143 Q C -0.406 175.639 176.000 0.076 0.000 0.903 143 Q CA 0.340 56.171 55.803 0.046 0.000 0.948 143 Q CB 1.286 30.046 28.738 0.037 0.000 1.058 143 Q HN 0.188 nan 8.270 nan 0.000 0.493 144 T N 2.076 116.667 114.554 0.060 0.000 2.744 144 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 144 T C 0.036 174.771 174.700 0.059 0.000 0.957 144 T CA -0.264 61.877 62.100 0.068 0.000 1.002 144 T CB 0.905 69.794 68.868 0.036 0.000 0.919 144 T HN -0.033 nan 8.240 nan 0.000 0.468 145 I N 4.824 125.443 120.570 0.082 0.000 2.389 145 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 145 I C 0.238 176.354 176.117 -0.003 0.000 0.999 145 I CA -0.789 60.535 61.300 0.040 0.000 1.129 145 I CB 1.101 39.121 38.000 0.033 0.000 1.288 145 I HN 0.563 nan 8.210 nan 0.000 0.444 151 V N 1.249 121.310 119.914 0.245 0.000 2.607 151 V HA 0.681 4.801 4.120 -0.000 0.000 0.289 151 V C -0.279 175.851 176.094 0.060 0.000 1.053 151 V CA 0.454 62.827 62.300 0.121 0.000 0.996 151 V CB 0.741 32.588 31.823 0.041 0.000 0.995 151 V HN 0.642 nan 8.190 nan 0.000 0.476 152 R N 3.184 123.698 120.500 0.024 0.000 3.452 152 R HA 0.115 4.455 4.340 -0.000 0.000 0.279 152 R C -0.877 175.424 176.300 0.001 0.000 0.955 152 R CA -0.630 55.477 56.100 0.011 0.000 0.835 152 R CB 0.836 31.149 30.300 0.022 0.000 1.357 152 R HN 0.681 nan 8.270 nan 0.000 0.536 153 S N 0.480 116.179 115.700 -0.003 0.000 2.558 153 S HA 0.019 4.489 4.470 -0.000 0.000 0.288 153 S C 0.908 175.509 174.600 0.000 0.000 1.318 153 S CA 0.441 58.637 58.200 -0.006 0.000 1.056 153 S CB 1.325 64.521 63.200 -0.007 0.000 0.853 153 S HN 0.594 nan 8.310 nan 0.000 0.505 154 S N 2.091 117.789 115.700 -0.003 0.000 2.811 154 S HA 0.431 4.901 4.470 -0.000 0.000 0.237 154 S C 0.672 175.270 174.600 -0.003 0.000 1.038 154 S CA 0.366 58.568 58.200 0.002 0.000 0.881 154 S CB -0.265 62.937 63.200 0.004 0.000 0.815 154 S HN 0.858 nan 8.310 nan 0.000 0.582 155 A N 1.860 124.675 122.820 -0.008 0.000 2.271 155 A HA 0.634 4.954 4.320 -0.000 0.000 0.288 155 A C 0.592 178.170 177.584 -0.010 0.000 1.094 155 A CA -0.003 52.028 52.037 -0.010 0.000 0.828 155 A CB 0.329 19.322 19.000 -0.012 0.000 1.091 155 A HN 0.670 nan 8.150 nan 0.000 0.493 156 T N 0.000 114.547 114.554 -0.012 0.000 3.816 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 156 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 156 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658