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_D 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 0.000 176.570 176.600 -0.049 0.000 0.988 6 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 6 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 7 K N 3.917 124.292 120.400 -0.042 0.000 2.383 7 K HA 0.179 4.499 4.320 -0.000 0.000 0.286 7 K C -2.295 174.246 176.600 -0.099 0.000 1.051 7 K CA -1.079 55.182 56.287 -0.044 0.000 0.974 7 K CB 0.398 32.888 32.500 -0.016 0.000 0.968 7 K HN -0.202 nan 8.250 nan 0.000 0.475 8 P HA 0.013 nan 4.420 nan 0.000 0.266 8 P C -1.113 175.906 177.300 -0.468 0.000 1.195 8 P CA -0.107 62.770 63.100 -0.371 0.000 0.768 8 P CB 0.574 31.966 31.700 -0.514 0.000 0.838 9 D N 0.848 120.963 120.400 -0.474 0.000 2.192 9 D HA 0.312 4.952 4.640 -0.000 0.000 0.246 9 D C -0.588 175.446 176.300 -0.443 0.000 1.042 9 D CA -0.420 53.384 54.000 -0.327 0.000 0.847 9 D CB 0.561 41.274 40.800 -0.144 0.000 1.186 9 D HN 0.135 nan 8.370 nan 0.000 0.461 10 F N 0.922 120.918 119.950 0.076 0.000 2.728 10 F HA 0.131 4.658 4.527 -0.000 0.000 0.314 10 F C 2.244 178.135 175.800 0.152 0.000 1.094 10 F CA -0.176 57.909 58.000 0.143 0.000 1.217 10 F CB -0.008 39.094 39.000 0.171 0.000 1.056 10 F HN 0.331 nan 8.300 nan 0.000 0.577 11 T N 1.861 116.540 114.554 0.207 0.000 2.565 11 T HA -0.259 4.091 4.350 -0.000 0.000 0.265 11 T C 2.190 176.930 174.700 0.067 0.000 1.082 11 T CA 1.720 63.883 62.100 0.104 0.000 1.173 11 T CB -0.517 68.376 68.868 0.041 0.000 0.864 11 T HN 0.166 nan 8.240 nan 0.000 0.425 12 L N 0.153 121.412 121.223 0.060 0.000 2.046 12 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 12 L C 2.299 179.196 176.870 0.044 0.000 1.077 12 L CA 1.911 56.760 54.840 0.015 0.000 0.747 12 L CB -0.887 41.177 42.059 0.008 0.000 0.896 12 L HN 0.287 nan 8.230 nan 0.000 0.432 13 F N 0.431 120.394 119.950 0.022 0.000 2.095 13 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 13 F C 2.150 177.954 175.800 0.007 0.000 1.104 13 F CA 1.463 59.493 58.000 0.050 0.000 1.232 13 F CB -0.306 38.799 39.000 0.175 0.000 0.987 13 F HN 0.034 nan 8.300 nan 0.000 0.475 14 L N 0.405 121.556 121.223 -0.120 0.000 2.201 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 14 L C 2.378 179.029 176.870 -0.364 0.000 1.105 14 L CA 1.424 56.098 54.840 -0.276 0.000 0.775 14 L CB -1.527 40.515 42.059 -0.029 0.000 0.913 14 L HN 0.313 nan 8.230 nan 0.000 0.440 15 Q N -1.064 118.588 119.800 -0.246 0.000 2.046 15 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 15 Q C 1.985 177.796 176.000 -0.315 0.000 0.975 15 Q CA 2.249 57.895 55.803 -0.261 0.000 0.836 15 Q CB -0.127 28.483 28.738 -0.213 0.000 0.896 15 Q HN 0.539 nan 8.270 nan 0.000 0.428 16 T N 0.941 115.308 114.554 -0.312 0.000 2.904 16 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 16 T C 1.767 176.316 174.700 -0.251 0.000 1.059 16 T CA 0.708 62.644 62.100 -0.274 0.000 1.137 16 T CB -0.198 68.546 68.868 -0.206 0.000 0.879 16 T HN 0.092 nan 8.240 nan 0.000 0.467 17 L N 2.490 123.453 121.223 -0.434 0.000 2.056 17 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 17 L C 2.659 179.328 176.870 -0.336 0.000 1.078 17 L CA 2.001 56.587 54.840 -0.424 0.000 0.749 17 L CB -0.945 40.711 42.059 -0.673 0.000 0.901 17 L HN 0.382 nan 8.230 nan 0.000 0.433 18 S N -1.545 113.795 115.700 -0.600 0.000 2.370 18 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 18 S C 1.816 176.260 174.600 -0.259 0.000 1.033 18 S CA 1.308 58.960 58.200 -0.913 0.000 1.011 18 S CB -1.285 60.876 63.200 -1.732 0.000 0.852 18 S HN 0.585 nan 8.310 nan 0.000 0.457 19 W N 1.948 123.038 121.300 -0.350 0.000 2.381 19 W HA 0.207 4.867 4.660 -0.000 0.000 0.301 19 W C 2.777 179.234 176.519 -0.102 0.000 1.205 19 W CA 0.794 58.030 57.345 -0.181 0.000 1.285 19 W CB -0.843 28.523 29.460 -0.156 0.000 1.133 19 W HN 0.385 nan 8.180 nan 0.000 0.521 20 E N 0.476 120.740 120.200 0.106 0.000 2.047 20 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 20 E C 1.984 178.616 176.600 0.054 0.000 0.987 20 E CA 1.621 58.059 56.400 0.063 0.000 0.799 20 E CB -0.653 29.062 29.700 0.026 0.000 0.752 20 E HN 0.214 nan 8.360 nan 0.000 0.449 21 I N 0.872 121.480 120.570 0.063 0.000 2.127 21 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 21 I C 1.822 178.002 176.117 0.105 0.000 1.075 21 I CA 1.649 63.014 61.300 0.108 0.000 1.334 21 I CB -0.433 37.691 38.000 0.206 0.000 1.040 21 I HN 0.141 nan 8.210 nan 0.000 0.405 22 D N 0.709 121.179 120.400 0.117 0.000 2.106 22 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 22 D C 1.774 178.082 176.300 0.012 0.000 0.997 22 D CA 1.622 55.663 54.000 0.068 0.000 0.834 22 D CB -0.516 40.292 40.800 0.013 0.000 0.956 22 D HN 0.297 nan 8.370 nan 0.000 0.448 23 D N -0.052 120.348 120.400 -0.000 0.000 2.123 23 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 23 D C 1.921 178.230 176.300 0.014 0.000 0.992 23 D CA 1.141 55.141 54.000 -0.000 0.000 0.833 23 D CB 0.028 40.841 40.800 0.022 0.000 0.954 23 D HN 0.243 nan 8.370 nan 0.000 0.455 24 Q N -0.921 118.897 119.800 0.028 0.000 2.187 24 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 24 Q C 2.011 178.026 176.000 0.025 0.000 0.957 24 Q CA 1.410 57.230 55.803 0.028 0.000 0.857 24 Q CB 0.667 29.426 28.738 0.036 0.000 0.929 24 Q HN 0.444 nan 8.270 nan 0.000 0.453 25 V N -5.463 114.468 119.914 0.029 0.000 3.485 25 V HA 0.484 4.604 4.120 -0.000 0.000 0.280 25 V C 0.549 176.652 176.094 0.015 0.000 1.495 25 V CA 0.328 62.642 62.300 0.023 0.000 1.018 25 V CB 0.435 32.275 31.823 0.029 0.000 0.818 25 V HN 0.277 nan 8.190 nan 0.000 0.436 26 G N 0.672 109.482 108.800 0.016 0.000 2.758 26 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 26 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 26 G C 0.117 175.019 174.900 0.004 0.000 1.389 26 G CA -0.093 45.009 45.100 0.004 0.000 0.845 26 G HN 0.402 nan 8.290 nan 0.000 0.572 27 I N 0.199 120.765 120.570 -0.007 0.000 2.194 27 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 27 I C 2.709 178.806 176.117 -0.033 0.000 1.093 27 I CA 2.048 63.337 61.300 -0.018 0.000 1.355 27 I CB -0.119 37.867 38.000 -0.022 0.000 1.046 27 I HN 0.690 nan 8.210 nan 0.000 0.413 28 E N 0.377 120.562 120.200 -0.025 0.000 2.028 28 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 28 E C 2.400 178.982 176.600 -0.030 0.000 0.988 28 E CA 1.359 57.742 56.400 -0.028 0.000 0.799 28 E CB -0.052 29.637 29.700 -0.019 0.000 0.755 28 E HN 0.288 nan 8.360 nan 0.000 0.447 29 V N 1.817 121.719 119.914 -0.019 0.000 2.295 29 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 29 V C 2.740 178.816 176.094 -0.029 0.000 1.049 29 V CA 2.078 64.368 62.300 -0.016 0.000 1.024 29 V CB -0.661 31.161 31.823 -0.002 0.000 0.648 29 V HN 0.274 nan 8.190 nan 0.000 0.447 30 R N 0.550 121.033 120.500 -0.028 0.000 2.113 30 R HA -0.263 4.077 4.340 -0.000 0.000 0.244 30 R C 2.142 178.351 176.300 -0.152 0.000 1.142 30 R CA 2.453 58.517 56.100 -0.060 0.000 0.953 30 R CB -0.480 29.805 30.300 -0.025 0.000 0.860 30 R HN 0.527 nan 8.270 nan 0.000 0.438 31 N N 0.579 119.194 118.700 -0.142 0.000 2.149 31 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 31 N C 1.605 177.044 175.510 -0.118 0.000 1.019 31 N CA 1.264 54.221 53.050 -0.155 0.000 0.857 31 N CB -0.280 38.140 38.487 -0.111 0.000 0.997 31 N HN 0.305 nan 8.380 nan 0.000 0.426 32 E N 0.599 120.752 120.200 -0.079 0.000 2.072 32 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 32 E C 2.010 178.573 176.600 -0.062 0.000 0.985 32 E CA 0.232 56.598 56.400 -0.056 0.000 0.801 32 E CB -0.532 29.149 29.700 -0.032 0.000 0.750 32 E HN 0.229 nan 8.360 nan 0.000 0.452 33 L N 0.634 121.819 121.223 -0.063 0.000 2.013 33 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 33 L C 2.050 178.868 176.870 -0.085 0.000 1.073 33 L CA 1.546 56.353 54.840 -0.055 0.000 0.753 33 L CB -0.657 41.384 42.059 -0.031 0.000 0.890 33 L HN 0.080 nan 8.230 nan 0.000 0.432 34 L N -0.438 120.700 121.223 -0.143 0.000 2.109 34 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 34 L C 2.734 179.516 176.870 -0.146 0.000 1.086 34 L CA 1.520 56.252 54.840 -0.180 0.000 0.760 34 L CB -1.050 40.809 42.059 -0.333 0.000 0.910 34 L HN 0.291 nan 8.230 nan 0.000 0.437 35 R N -0.687 119.735 120.500 -0.130 0.000 2.083 35 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 35 R C 2.077 178.312 176.300 -0.110 0.000 1.137 35 R CA 1.153 57.186 56.100 -0.111 0.000 0.951 35 R CB -0.350 29.903 30.300 -0.078 0.000 0.851 35 R HN 0.272 nan 8.270 nan 0.000 0.434 36 E N 0.545 120.693 120.200 -0.087 0.000 2.118 36 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 36 E C 2.112 178.656 176.600 -0.095 0.000 0.992 36 E CA 0.992 57.344 56.400 -0.079 0.000 0.804 36 E CB -0.110 29.559 29.700 -0.051 0.000 0.741 36 E HN 0.127 nan 8.360 nan 0.000 0.458 37 V N 0.360 120.217 119.914 -0.096 0.000 2.358 37 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 37 V C 2.399 178.394 176.094 -0.165 0.000 1.047 37 V CA 1.848 64.086 62.300 -0.103 0.000 1.035 37 V CB -1.062 30.720 31.823 -0.068 0.000 0.658 37 V HN 0.325 nan 8.190 nan 0.000 0.452 38 G N 0.098 108.781 108.800 -0.195 0.000 2.469 38 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 38 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 38 G C 1.747 176.453 174.900 -0.322 0.000 1.150 38 G CA 0.934 45.857 45.100 -0.294 0.000 0.763 38 G HN 0.460 nan 8.290 nan 0.000 0.561 39 R N 0.484 120.845 120.500 -0.232 0.000 2.075 39 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 39 R C 2.063 178.256 176.300 -0.179 0.000 1.126 39 R CA 0.419 56.394 56.100 -0.208 0.000 0.963 39 R CB -0.640 29.567 30.300 -0.156 0.000 0.858 39 R HN 0.343 nan 8.270 nan 0.000 0.435 43 T N -1.811 112.728 114.554 -0.024 0.000 3.044 43 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 43 T C 2.011 176.714 174.700 0.005 0.000 1.081 43 T CA 0.502 62.601 62.100 -0.001 0.000 1.040 43 T CB 0.280 69.131 68.868 -0.028 0.000 0.962 43 T HN 0.182 nan 8.240 nan 0.000 0.506 44 R N 0.659 121.158 120.500 -0.001 0.000 2.156 44 R HA 0.452 4.792 4.340 -0.000 0.000 0.207 44 R C 1.093 177.407 176.300 0.023 0.000 1.040 44 R CA 0.641 56.741 56.100 -0.001 0.000 1.013 44 R CB 0.036 30.323 30.300 -0.023 0.000 0.931 44 R HN 0.620 nan 8.270 nan 0.000 0.465 48 P HA 0.307 nan 4.420 nan 0.000 0.277 48 P C -2.533 174.730 177.300 -0.062 0.000 1.276 48 P CA -1.133 61.923 63.100 -0.074 0.000 0.788 48 P CB -0.830 30.833 31.700 -0.063 0.000 1.114 49 P HA 0.093 nan 4.420 nan 0.000 0.268 49 P C -0.392 176.889 177.300 -0.032 0.000 1.282 49 P CA 0.011 63.091 63.100 -0.033 0.000 0.880 49 P CB -0.348 31.337 31.700 -0.025 0.000 0.971 50 C N 3.478 122.758 119.300 -0.033 0.000 2.405 50 C HA 0.228 4.688 4.460 -0.000 0.000 0.365 50 C C 2.122 177.099 174.990 -0.021 0.000 1.233 50 C CA -0.473 58.527 59.018 -0.030 0.000 2.230 50 C CB 1.021 28.741 27.740 -0.033 0.000 2.443 50 C HN 0.528 nan 8.230 nan 0.000 0.556 51 Q N 0.613 120.402 119.800 -0.019 0.000 2.204 51 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 51 Q C 1.098 177.091 176.000 -0.011 0.000 0.946 51 Q CA 1.081 56.875 55.803 -0.015 0.000 0.859 51 Q CB -0.144 28.586 28.738 -0.013 0.000 0.946 51 Q HN 0.965 nan 8.270 nan 0.000 0.474 52 T N -3.530 111.017 114.554 -0.011 0.000 2.908 52 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 52 T C 1.214 175.911 174.700 -0.005 0.000 1.034 52 T CA -0.688 61.408 62.100 -0.007 0.000 1.010 52 T CB 1.764 70.628 68.868 -0.006 0.000 1.068 52 T HN -0.206 nan 8.240 nan 0.000 0.481 53 V N 1.359 121.273 119.914 0.000 0.000 2.392 53 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 53 V C 2.501 178.596 176.094 0.002 0.000 1.059 53 V CA 2.541 64.844 62.300 0.005 0.000 1.051 53 V CB -0.967 30.861 31.823 0.008 0.000 0.658 53 V HN 1.117 nan 8.190 nan 0.000 0.455 54 D N -0.021 120.378 120.400 -0.001 0.000 2.104 54 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 54 D C 2.200 178.495 176.300 -0.008 0.000 0.994 54 D CA 1.566 55.564 54.000 -0.003 0.000 0.830 54 D CB -0.109 40.689 40.800 -0.004 0.000 0.959 54 D HN 0.369 nan 8.370 nan 0.000 0.452 55 K N -0.666 119.727 120.400 -0.012 0.000 2.148 55 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 55 K C 1.998 178.582 176.600 -0.027 0.000 1.050 55 K CA 0.566 56.841 56.287 -0.020 0.000 0.942 55 K CB -0.145 32.342 32.500 -0.021 0.000 0.724 55 K HN 0.168 nan 8.250 nan 0.000 0.446 56 L N 1.782 122.993 121.223 -0.020 0.000 2.027 56 L HA -0.199 4.140 4.340 -0.000 0.000 0.206 56 L C 2.486 179.345 176.870 -0.018 0.000 1.074 56 L CA 1.700 56.525 54.840 -0.024 0.000 0.745 56 L CB -0.581 41.477 42.059 -0.000 0.000 0.898 56 L HN 0.182 nan 8.230 nan 0.000 0.433 57 Q N -0.440 119.361 119.800 0.002 0.000 2.133 57 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 57 Q C 2.200 178.198 176.000 -0.003 0.000 0.991 57 Q CA 2.756 58.568 55.803 0.014 0.000 0.867 57 Q CB -0.298 28.446 28.738 0.010 0.000 0.911 57 Q HN 0.665 nan 8.270 nan 0.000 0.417 58 I N 0.416 120.974 120.570 -0.020 0.000 2.252 58 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 58 I C 2.248 178.331 176.117 -0.057 0.000 1.102 58 I CA 0.862 62.144 61.300 -0.029 0.000 1.385 58 I CB -0.297 37.687 38.000 -0.027 0.000 1.064 58 I HN 0.231 nan 8.210 nan 0.000 0.414 59 E N 0.563 120.714 120.200 -0.081 0.000 2.110 59 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 59 E C 2.193 178.664 176.600 -0.214 0.000 0.988 59 E CA 1.183 57.500 56.400 -0.137 0.000 0.804 59 E CB -0.198 29.413 29.700 -0.149 0.000 0.745 59 E HN 0.304 nan 8.360 nan 0.000 0.458 60 L N 1.640 122.744 121.223 -0.199 0.000 2.072 60 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 60 L C 1.907 178.709 176.870 -0.114 0.000 1.079 60 L CA 1.232 55.907 54.840 -0.275 0.000 0.752 60 L CB -0.976 41.059 42.059 -0.040 0.000 0.906 60 L HN 0.067 nan 8.230 nan 0.000 0.436 61 N N -0.206 118.483 118.700 -0.018 0.000 2.205 61 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 61 N C 1.757 177.269 175.510 0.004 0.000 1.015 61 N CA 1.380 54.446 53.050 0.026 0.000 0.862 61 N CB -0.004 38.496 38.487 0.022 0.000 0.986 61 N HN 0.362 nan 8.380 nan 0.000 0.429 62 A N 0.464 123.258 122.820 -0.044 0.000 1.968 62 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 62 A C 2.099 179.651 177.584 -0.053 0.000 1.169 62 A CA 0.730 52.740 52.037 -0.045 0.000 0.638 62 A CB -0.274 18.688 19.000 -0.063 0.000 0.812 62 A HN 0.086 nan 8.150 nan 0.000 0.446 63 L N -0.295 120.855 121.223 -0.123 0.000 2.072 63 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 63 L C 2.437 179.327 176.870 0.034 0.000 1.079 63 L CA 1.319 56.086 54.840 -0.121 0.000 0.752 63 L CB -1.103 40.713 42.059 -0.405 0.000 0.906 63 L HN 0.357 nan 8.230 nan 0.000 0.436 64 L N -1.052 120.231 121.223 0.100 0.000 2.083 64 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 64 L C 2.604 179.586 176.870 0.187 0.000 1.083 64 L CA 1.159 56.134 54.840 0.225 0.000 0.752 64 L CB -0.741 41.494 42.059 0.293 0.000 0.899 64 L HN 0.255 nan 8.230 nan 0.000 0.433 65 A N -0.174 122.714 122.820 0.114 0.000 1.898 65 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 65 A C 2.175 179.816 177.584 0.094 0.000 1.181 65 A CA 1.162 53.258 52.037 0.097 0.000 0.620 65 A CB -0.639 18.394 19.000 0.057 0.000 0.819 65 A HN 0.275 nan 8.150 nan 0.000 0.442 66 L N 0.325 121.589 121.223 0.069 0.000 2.103 66 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 66 L C 1.977 178.901 176.870 0.091 0.000 1.080 66 L CA 2.416 57.292 54.840 0.060 0.000 0.764 66 L CB -0.376 41.701 42.059 0.031 0.000 0.890 66 L HN 0.668 nan 8.230 nan 0.000 0.435 67 I N -5.144 115.504 120.570 0.129 0.000 4.025 67 I HA 0.443 4.613 4.170 -0.000 0.000 0.336 67 I C 1.204 177.532 176.117 0.353 0.000 1.390 67 I CA 0.325 61.737 61.300 0.188 0.000 1.099 67 I CB -0.442 37.595 38.000 0.062 0.000 1.049 67 I HN 0.229 nan 8.210 nan 0.000 0.394 68 G N 1.528 110.497 108.800 0.282 0.000 2.338 68 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.296 68 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.296 68 G C -0.225 174.894 174.900 0.366 0.000 1.040 68 G CA 0.455 45.716 45.100 0.268 0.000 1.004 68 G HN 0.684 nan 8.290 nan 0.000 0.509 69 W N 0.037 121.420 121.300 0.140 0.000 3.132 69 W HA 0.502 5.162 4.660 -0.000 0.000 0.364 69 W C 1.375 178.061 176.519 0.279 0.000 1.129 69 W CA 0.724 58.186 57.345 0.194 0.000 1.815 69 W CB 0.310 29.882 29.460 0.186 0.000 1.099 69 W HN 1.220 nan 8.180 nan 0.000 0.605 70 G N 0.250 109.233 108.800 0.304 0.000 2.337 70 G HA2 0.153 4.113 3.960 -0.000 0.000 0.197 70 G HA3 0.153 4.113 3.960 -0.000 0.000 0.197 70 G C -0.368 174.529 174.900 -0.005 0.000 1.238 70 G CA -0.347 44.807 45.100 0.090 0.000 1.119 70 G HN 0.273 nan 8.290 nan 0.000 0.514 71 T N -3.359 111.068 114.554 -0.212 0.000 2.864 71 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 71 T C -1.205 173.383 174.700 -0.186 0.000 1.166 71 T CA -0.014 62.019 62.100 -0.112 0.000 1.007 71 T CB 1.947 70.784 68.868 -0.052 0.000 1.219 71 T HN 2.132 nan 8.240 nan 0.000 0.506 72 V N 1.594 121.498 119.914 -0.016 0.000 2.888 72 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 72 V C -0.621 175.481 176.094 0.013 0.000 1.114 72 V CA -0.093 62.225 62.300 0.030 0.000 0.940 72 V CB 2.356 34.316 31.823 0.229 0.000 1.021 72 V HN 1.491 nan 8.190 nan 0.000 0.426 73 T N 4.963 119.505 114.554 -0.020 0.000 2.823 73 T HA 0.740 5.090 4.350 -0.000 0.000 0.279 73 T C -0.830 173.842 174.700 -0.045 0.000 0.998 73 T CA -0.656 61.430 62.100 -0.023 0.000 0.994 73 T CB 1.319 70.173 68.868 -0.025 0.000 0.960 73 T HN 0.567 nan 8.240 nan 0.000 0.448 74 L N 2.625 123.831 121.223 -0.029 0.000 2.305 74 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 74 L C 0.226 177.082 176.870 -0.024 0.000 1.013 74 L CA -0.725 54.093 54.840 -0.037 0.000 0.819 74 L CB 1.553 43.606 42.059 -0.010 0.000 1.227 74 L HN 0.773 nan 8.230 nan 0.000 0.417 75 E N 3.393 123.576 120.200 -0.030 0.000 2.165 75 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 75 E C -1.442 175.166 176.600 0.012 0.000 0.889 75 E CA -0.981 55.416 56.400 -0.006 0.000 0.756 75 E CB 2.104 31.801 29.700 -0.005 0.000 1.131 75 E HN 0.372 nan 8.360 nan 0.000 0.411 76 L N 6.197 127.433 121.223 0.021 0.000 2.282 76 L HA 0.229 4.569 4.340 -0.000 0.000 0.287 76 L C -1.236 175.661 176.870 0.044 0.000 1.075 76 L CA -0.380 54.480 54.840 0.034 0.000 0.839 76 L CB 0.392 42.467 42.059 0.027 0.000 1.219 76 L HN 0.540 nan 8.230 nan 0.000 0.434 77 L N 3.536 124.797 121.223 0.063 0.000 2.319 77 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 77 L C 1.532 178.436 176.870 0.056 0.000 1.099 77 L CA 0.585 55.464 54.840 0.066 0.000 0.828 77 L CB 1.121 43.237 42.059 0.096 0.000 1.150 77 L HN 0.644 nan 8.230 nan 0.000 0.442 78 S N 1.382 117.108 115.700 0.043 0.000 2.453 78 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 78 S C 0.373 174.995 174.600 0.036 0.000 1.005 78 S CA 0.378 58.601 58.200 0.037 0.000 0.949 78 S CB -0.336 62.881 63.200 0.028 0.000 0.774 78 S HN 0.745 nan 8.310 nan 0.000 0.510 79 E N 1.353 121.573 120.200 0.033 0.000 2.200 79 E HA 0.445 4.795 4.350 -0.000 0.000 0.283 79 E C -0.128 176.488 176.600 0.026 0.000 1.015 79 E CA -0.370 56.044 56.400 0.024 0.000 0.819 79 E CB 0.599 30.306 29.700 0.012 0.000 1.081 79 E HN -0.063 nan 8.360 nan 0.000 0.397 80 D N 2.417 122.831 120.400 0.024 0.000 2.946 80 D HA -0.281 4.359 4.640 -0.000 0.000 0.202 80 D C -0.038 176.300 176.300 0.064 0.000 1.068 80 D CA 1.620 55.637 54.000 0.029 0.000 1.011 80 D CB -0.951 39.855 40.800 0.011 0.000 1.105 80 D HN 0.700 nan 8.370 nan 0.000 0.425 81 Q N -0.221 119.619 119.800 0.067 0.000 2.417 81 Q HA -0.195 4.144 4.340 -0.000 0.000 0.350 81 Q C -0.996 175.068 176.000 0.107 0.000 1.364 81 Q CA 1.226 57.080 55.803 0.085 0.000 1.024 81 Q CB -1.403 27.396 28.738 0.102 0.000 1.235 81 Q HN 0.418 nan 8.270 nan 0.000 0.388 82 S N -0.109 115.652 115.700 0.102 0.000 2.632 82 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 82 S C -0.527 174.152 174.600 0.131 0.000 1.260 82 S CA -0.572 57.710 58.200 0.137 0.000 1.010 82 S CB 0.746 64.042 63.200 0.161 0.000 0.965 82 S HN 0.458 nan 8.310 nan 0.000 0.534 83 L N 3.330 124.633 121.223 0.134 0.000 2.319 83 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 83 L C -0.170 176.714 176.870 0.023 0.000 1.005 83 L CA -0.310 54.573 54.840 0.071 0.000 0.828 83 L CB 1.187 43.274 42.059 0.047 0.000 1.227 83 L HN 0.570 nan 8.230 nan 0.000 0.415 84 R N 5.034 125.508 120.500 -0.043 0.000 2.265 84 R HA 0.599 4.939 4.340 -0.000 0.000 0.314 84 R C -1.150 174.998 176.300 -0.253 0.000 1.053 84 R CA -0.289 55.639 56.100 -0.286 0.000 0.931 84 R CB 0.551 30.731 30.300 -0.200 0.000 1.024 84 R HN 0.710 nan 8.270 nan 0.000 0.457 85 I N 4.798 125.157 120.570 -0.352 0.000 2.382 85 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 85 I C -0.748 175.212 176.117 -0.261 0.000 1.002 85 I CA -0.908 60.202 61.300 -0.316 0.000 1.135 85 I CB 2.070 39.786 38.000 -0.473 0.000 1.288 85 I HN 0.273 nan 8.210 nan 0.000 0.448 86 V N 5.734 125.550 119.914 -0.164 0.000 2.313 86 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 86 V C -0.433 175.654 176.094 -0.011 0.000 1.017 86 V CA -0.573 61.677 62.300 -0.084 0.000 0.823 86 V CB 0.981 32.764 31.823 -0.066 0.000 1.010 86 V HN 0.615 nan 8.190 nan 0.000 0.443 87 H N 4.109 123.157 119.070 -0.037 0.000 2.556 87 H HA 0.445 5.001 4.556 -0.000 0.000 0.310 87 H C -0.049 175.320 175.328 0.068 0.000 1.057 87 H CA -0.313 55.773 56.048 0.062 0.000 1.264 87 H CB 0.805 30.661 29.762 0.157 0.000 1.404 87 H HN 0.667 nan 8.280 nan 0.000 0.462 88 E N 4.219 124.272 120.200 -0.244 0.000 2.231 88 E HA 0.124 4.474 4.350 -0.000 0.000 0.277 88 E C -0.150 176.393 176.600 -0.095 0.000 0.999 88 E CA -0.774 55.566 56.400 -0.100 0.000 0.827 88 E CB 0.864 30.520 29.700 -0.073 0.000 1.101 88 E HN 0.789 nan 8.360 nan 0.000 0.393 89 N N 1.446 120.175 118.700 0.048 0.000 2.783 89 N HA -0.194 4.546 4.740 -0.000 0.000 0.247 89 N C -0.458 175.145 175.510 0.156 0.000 1.089 89 N CA 0.158 53.251 53.050 0.071 0.000 0.690 89 N CB -1.252 37.254 38.487 0.032 0.000 0.991 89 N HN 0.394 nan 8.380 nan 0.000 0.552 90 L N 1.509 122.880 121.223 0.247 0.000 2.640 90 L HA 0.090 4.430 4.340 -0.000 0.000 0.280 90 L C -1.618 175.217 176.870 -0.058 0.000 1.229 90 L CA -0.006 54.909 54.840 0.125 0.000 0.919 90 L CB 0.084 42.186 42.059 0.072 0.000 1.168 90 L HN 0.042 nan 8.230 nan 0.000 0.496 91 P HA 0.001 nan 4.420 nan 0.000 0.265 91 P C -1.269 175.928 177.300 -0.173 0.000 1.187 91 P CA 0.106 63.032 63.100 -0.290 0.000 0.766 91 P CB 0.373 31.711 31.700 -0.604 0.000 0.820 92 Q N 1.258 121.005 119.800 -0.089 0.000 2.256 92 Q HA 0.450 4.790 4.340 -0.000 0.000 0.257 92 Q C -0.563 175.423 176.000 -0.023 0.000 0.936 92 Q CA -0.755 55.030 55.803 -0.030 0.000 0.903 92 Q CB 1.220 29.954 28.738 -0.007 0.000 1.263 92 Q HN 0.322 nan 8.270 nan 0.000 0.440 93 V N 0.643 120.560 119.914 0.004 0.000 2.468 93 V HA 0.732 4.852 4.120 -0.000 0.000 0.256 93 V C 0.167 176.237 176.094 -0.041 0.000 0.998 93 V CA 0.205 62.488 62.300 -0.028 0.000 1.114 93 V CB -0.117 31.681 31.823 -0.041 0.000 1.378 93 V HN 0.972 nan 8.190 nan 0.000 0.573 94 G N 2.961 111.756 108.800 -0.009 0.000 2.615 94 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 94 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 94 G C 0.619 175.577 174.900 0.095 0.000 1.339 94 G CA 0.383 45.498 45.100 0.025 0.000 0.884 94 G HN 1.818 nan 8.290 nan 0.000 0.559 95 S N -0.085 115.733 115.700 0.196 0.000 2.548 95 S HA 0.621 5.091 4.470 -0.000 0.000 0.215 95 S C 1.379 176.062 174.600 0.138 0.000 0.976 95 S CA 1.436 59.742 58.200 0.176 0.000 0.908 95 S CB 0.113 63.444 63.200 0.218 0.000 0.781 95 S HN 2.257 nan 8.310 nan 0.000 0.519 96 A N 1.160 124.062 122.820 0.136 0.000 2.448 96 A HA 0.620 4.940 4.320 -0.000 0.000 0.239 96 A C 1.107 178.807 177.584 0.193 0.000 1.080 96 A CA 0.350 52.413 52.037 0.043 0.000 0.779 96 A CB -0.840 18.093 19.000 -0.111 0.000 1.026 96 A HN 1.740 nan 8.150 nan 0.000 0.499 97 G N -0.026 108.899 108.800 0.208 0.000 2.525 97 G HA2 0.311 4.271 3.960 -0.000 0.000 0.685 97 G HA3 0.311 4.271 3.960 -0.000 0.000 0.685 97 G C -0.908 174.037 174.900 0.075 0.000 1.290 97 G CA -0.155 45.058 45.100 0.188 0.000 0.915 97 G HN 1.582 nan 8.290 nan 0.000 0.548 98 E N 0.324 120.550 120.200 0.042 0.000 2.316 98 E HA 0.498 4.848 4.350 -0.000 0.000 0.254 98 E C -2.771 173.841 176.600 0.020 0.000 0.902 98 E CA -1.803 54.610 56.400 0.022 0.000 0.801 98 E CB 2.674 32.377 29.700 0.005 0.000 1.270 98 E HN 0.530 nan 8.360 nan 0.000 0.414 99 P HA 0.098 nan 4.420 nan 0.000 0.274 99 P C -0.065 177.262 177.300 0.045 0.000 1.246 99 P CA -0.461 62.657 63.100 0.030 0.000 0.795 99 P CB 0.630 32.347 31.700 0.028 0.000 1.006 100 S N -0.263 115.463 115.700 0.043 0.000 2.593 100 S HA 0.291 4.761 4.470 -0.000 0.000 0.300 100 S C 1.476 176.117 174.600 0.069 0.000 1.267 100 S CA 1.119 59.354 58.200 0.058 0.000 1.065 100 S CB -0.611 62.619 63.200 0.050 0.000 0.807 100 S HN 0.972 nan 8.310 nan 0.000 0.499 101 G N 2.056 110.911 108.800 0.092 0.000 2.232 101 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 101 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 101 G C 0.604 175.562 174.900 0.097 0.000 0.996 101 G CA 0.357 45.508 45.100 0.085 0.000 0.626 101 G HN 1.129 nan 8.290 nan 0.000 0.509 102 T N -3.315 111.304 114.554 0.109 0.000 3.214 102 T HA 0.267 4.617 4.350 -0.000 0.000 0.264 102 T C 1.359 176.130 174.700 0.119 0.000 1.012 102 T CA 0.639 62.792 62.100 0.088 0.000 0.901 102 T CB -0.178 68.721 68.868 0.051 0.000 1.070 102 T HN 0.506 nan 8.240 nan 0.000 0.561 103 W N 1.172 122.463 121.300 -0.014 0.000 2.308 103 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 103 W C 1.197 177.711 176.519 -0.009 0.000 1.220 103 W CA 0.792 58.130 57.345 -0.012 0.000 1.240 103 W CB -0.244 29.215 29.460 -0.002 0.000 1.142 103 W HN 0.318 nan 8.180 nan 0.000 0.521 104 L N 0.742 122.053 121.223 0.146 0.000 2.599 104 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 104 L C 2.437 179.281 176.870 -0.044 0.000 1.141 104 L CA 1.295 56.146 54.840 0.019 0.000 0.877 104 L CB -1.623 40.462 42.059 0.044 0.000 1.009 104 L HN 0.107 nan 8.230 nan 0.000 0.447 105 A N 0.885 123.670 122.820 -0.058 0.000 1.917 105 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 105 A C -0.178 177.366 177.584 -0.067 0.000 1.182 105 A CA 1.791 53.799 52.037 -0.047 0.000 0.633 105 A CB -1.750 17.233 19.000 -0.028 0.000 0.819 105 A HN 0.355 nan 8.150 nan 0.000 0.448 106 P HA -0.041 nan 4.420 nan 0.000 0.225 106 P C 1.447 178.679 177.300 -0.113 0.000 1.148 106 P CA 0.801 63.830 63.100 -0.119 0.000 0.779 106 P CB -0.201 31.394 31.700 -0.174 0.000 0.780 107 V N -0.538 119.314 119.914 -0.104 0.000 2.407 107 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 107 V C 2.319 178.325 176.094 -0.147 0.000 1.055 107 V CA 1.522 63.764 62.300 -0.096 0.000 1.049 107 V CB -1.143 30.702 31.823 0.038 0.000 0.662 107 V HN 0.043 nan 8.190 nan 0.000 0.455 108 L N -0.048 121.128 121.223 -0.079 0.000 2.093 108 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 108 L C 2.446 179.332 176.870 0.026 0.000 1.085 108 L CA 1.609 56.406 54.840 -0.072 0.000 0.755 108 L CB -1.146 40.941 42.059 0.046 0.000 0.904 108 L HN 0.416 nan 8.230 nan 0.000 0.435 109 E N -0.814 119.391 120.200 0.009 0.000 2.070 109 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 109 E C 2.152 178.732 176.600 -0.033 0.000 1.004 109 E CA 1.226 57.638 56.400 0.020 0.000 0.805 109 E CB -0.440 29.254 29.700 -0.009 0.000 0.744 109 E HN 0.589 nan 8.360 nan 0.000 0.451 110 G N 1.057 109.786 108.800 -0.117 0.000 2.394 110 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 110 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 110 G C 1.539 176.266 174.900 -0.288 0.000 1.165 110 G CA 0.289 45.286 45.100 -0.172 0.000 0.784 110 G HN 0.102 nan 8.290 nan 0.000 0.535 111 L N -0.389 120.563 121.223 -0.452 0.000 2.017 111 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 111 L C 2.609 178.957 176.870 -0.869 0.000 1.073 111 L CA 1.540 55.856 54.840 -0.874 0.000 0.745 111 L CB -0.722 40.628 42.059 -1.182 0.000 0.894 111 L HN 0.276 nan 8.230 nan 0.000 0.432 112 Y N 0.036 120.115 120.300 -0.368 0.000 2.181 112 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 112 Y C 2.532 178.413 175.900 -0.031 0.000 1.146 112 Y CA 1.222 59.271 58.100 -0.085 0.000 1.164 112 Y CB -1.386 37.070 38.460 -0.006 0.000 0.982 112 Y HN 0.253 nan 8.280 nan 0.000 0.515 113 G N -0.264 108.576 108.800 0.066 0.000 2.529 113 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.219 113 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.219 113 G C 1.810 176.704 174.900 -0.011 0.000 1.177 113 G CA 1.538 46.649 45.100 0.018 0.000 0.773 113 G HN 0.252 nan 8.290 nan 0.000 0.573 114 R N -0.935 119.514 120.500 -0.085 0.000 2.062 114 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 114 R C 2.330 178.692 176.300 0.104 0.000 1.128 114 R CA 1.238 57.301 56.100 -0.061 0.000 0.960 114 R CB -0.473 29.731 30.300 -0.160 0.000 0.855 114 R HN 0.479 nan 8.270 nan 0.000 0.432 115 W N -0.317 120.957 121.300 -0.042 0.000 2.358 115 W HA -0.060 4.600 4.660 -0.000 0.000 0.303 115 W C 1.998 178.524 176.519 0.013 0.000 1.208 115 W CA 0.691 58.022 57.345 -0.024 0.000 1.274 115 W CB -0.910 28.534 29.460 -0.028 0.000 1.138 115 W HN -0.036 nan 8.180 nan 0.000 0.515 116 V N -0.561 119.529 119.914 0.294 0.000 2.323 116 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 116 V C 2.245 178.397 176.094 0.095 0.000 1.041 116 V CA 2.259 64.664 62.300 0.176 0.000 1.025 116 V CB -1.490 30.434 31.823 0.168 0.000 0.656 116 V HN 0.099 nan 8.190 nan 0.000 0.451 117 T N 0.322 114.922 114.554 0.076 0.000 2.897 117 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 117 T C 1.960 176.671 174.700 0.017 0.000 1.084 117 T CA 1.782 63.897 62.100 0.026 0.000 1.123 117 T CB -0.306 68.560 68.868 -0.004 0.000 0.865 117 T HN 0.718 nan 8.240 nan 0.000 0.496 118 S N -0.119 115.609 115.700 0.046 0.000 2.561 118 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 118 S C 1.782 176.389 174.600 0.013 0.000 0.977 118 S CA 0.236 58.455 58.200 0.032 0.000 0.926 118 S CB -0.131 63.104 63.200 0.057 0.000 0.769 118 S HN 0.375 nan 8.310 nan 0.000 0.533 119 Q N 0.419 120.228 119.800 0.016 0.000 2.354 119 Q HA 0.409 4.749 4.340 -0.000 0.000 0.203 119 Q C 1.590 177.577 176.000 -0.022 0.000 0.933 119 Q CA 0.867 56.669 55.803 -0.002 0.000 0.901 119 Q CB -0.052 28.692 28.738 0.009 0.000 1.007 119 Q HN 0.818 nan 8.270 nan 0.000 0.495 120 A N -0.674 122.125 122.820 -0.034 0.000 3.384 120 A HA -0.159 4.161 4.320 -0.000 0.000 0.260 120 A C 1.414 178.936 177.584 -0.105 0.000 1.168 120 A CA 1.125 53.124 52.037 -0.063 0.000 1.253 120 A CB -2.233 16.739 19.000 -0.047 0.000 1.122 120 A HN 0.457 nan 8.150 nan 0.000 0.934 121 G N -1.244 107.500 108.800 -0.093 0.000 2.985 121 G HA2 0.597 4.557 3.960 -0.000 0.000 0.209 121 G HA3 0.597 4.557 3.960 -0.000 0.000 0.209 121 G C 0.502 175.278 174.900 -0.206 0.000 1.165 121 G CA 1.472 46.499 45.100 -0.122 0.000 0.776 121 G HN 1.916 nan 8.290 nan 0.000 0.541 122 A N -0.761 121.922 122.820 -0.229 0.000 2.437 122 A HA 0.800 5.120 4.320 -0.000 0.000 0.288 122 A C -0.601 176.771 177.584 -0.352 0.000 1.201 122 A CA -0.785 51.114 52.037 -0.230 0.000 0.795 122 A CB 0.741 19.735 19.000 -0.010 0.000 1.359 122 A HN 0.061 nan 8.150 nan 0.000 0.435 123 F N 0.475 120.468 119.950 0.071 0.000 2.647 123 F HA 0.507 5.034 4.527 -0.000 0.000 0.300 123 F C 1.251 177.139 175.800 0.147 0.000 1.106 123 F CA 0.756 58.815 58.000 0.098 0.000 1.313 123 F CB 0.493 39.552 39.000 0.098 0.000 1.007 123 F HN 1.089 nan 8.300 nan 0.000 0.536 124 G N 1.013 109.922 108.800 0.181 0.000 2.459 124 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 124 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 124 G C -0.522 174.337 174.900 -0.068 0.000 1.303 124 G CA -0.484 44.634 45.100 0.030 0.000 0.907 124 G HN 0.182 nan 8.290 nan 0.000 0.632 125 D N -0.979 119.234 120.400 -0.312 0.000 2.324 125 D HA 0.117 4.757 4.640 -0.000 0.000 0.235 125 D C 1.208 177.396 176.300 -0.185 0.000 1.095 125 D CA 0.583 54.454 54.000 -0.215 0.000 0.871 125 D CB -0.244 40.419 40.800 -0.227 0.000 0.906 125 D HN 0.596 nan 8.370 nan 0.000 0.522 126 Y N 0.172 120.496 120.300 0.039 0.000 2.184 126 Y HA 0.056 4.606 4.550 -0.000 0.000 0.290 126 Y C 0.949 176.861 175.900 0.020 0.000 1.129 126 Y CA 0.393 58.508 58.100 0.024 0.000 1.144 126 Y CB 0.313 38.790 38.460 0.029 0.000 0.995 126 Y HN -0.116 nan 8.280 nan 0.000 0.513 127 V N 0.888 120.917 119.914 0.190 0.000 2.525 127 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 127 V C -0.981 175.173 176.094 0.101 0.000 1.034 127 V CA -0.949 61.422 62.300 0.119 0.000 0.863 127 V CB 1.954 33.836 31.823 0.099 0.000 0.999 127 V HN -0.221 nan 8.190 nan 0.000 0.423 128 V N 3.513 123.473 119.914 0.076 0.000 2.525 128 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 128 V C 0.030 176.166 176.094 0.070 0.000 1.034 128 V CA -0.360 61.987 62.300 0.078 0.000 0.863 128 V CB 2.449 34.313 31.823 0.069 0.000 0.999 128 V HN 0.907 nan 8.190 nan 0.000 0.423 129 T N 5.208 119.820 114.554 0.097 0.000 2.744 129 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 129 T C 0.154 174.923 174.700 0.115 0.000 0.957 129 T CA -0.347 61.814 62.100 0.102 0.000 1.002 129 T CB 0.611 69.550 68.868 0.117 0.000 0.919 129 T HN 0.519 nan 8.240 nan 0.000 0.468 130 R N 3.152 123.696 120.500 0.073 0.000 2.370 130 R HA 0.050 4.390 4.340 -0.000 0.000 0.309 130 R C 0.086 176.449 176.300 0.104 0.000 1.059 130 R CA -0.263 55.877 56.100 0.066 0.000 0.981 130 R CB 0.358 30.677 30.300 0.031 0.000 0.972 130 R HN 0.674 nan 8.270 nan 0.000 0.437 131 D N 3.992 124.481 120.400 0.150 0.000 2.312 131 D HA 0.029 4.669 4.640 -0.000 0.000 0.252 131 D C 0.492 176.851 176.300 0.098 0.000 1.150 131 D CA -0.250 53.857 54.000 0.178 0.000 0.870 131 D CB 1.562 42.572 40.800 0.350 0.000 1.153 131 D HN 0.249 nan 8.370 nan 0.000 0.457 132 V N 3.605 123.559 119.914 0.068 0.000 2.575 132 V HA -0.092 4.028 4.120 -0.000 0.000 0.242 132 V C 1.633 177.753 176.094 0.043 0.000 1.045 132 V CA 0.818 63.145 62.300 0.044 0.000 1.065 132 V CB -0.348 31.491 31.823 0.027 0.000 0.717 132 V HN 0.489 nan 8.190 nan 0.000 0.467 133 D N 1.885 122.310 120.400 0.042 0.000 2.078 133 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 133 D C 2.094 178.420 176.300 0.043 0.000 0.990 133 D CA 1.843 55.863 54.000 0.033 0.000 0.827 133 D CB -0.390 40.422 40.800 0.019 0.000 0.975 133 D HN 0.413 nan 8.370 nan 0.000 0.451 134 A N 0.198 123.058 122.820 0.067 0.000 2.168 134 A HA -0.075 4.244 4.320 -0.000 0.000 0.215 134 A C 1.690 179.311 177.584 0.061 0.000 1.152 134 A CA 0.755 52.836 52.037 0.073 0.000 0.716 134 A CB -0.319 18.751 19.000 0.116 0.000 0.794 134 A HN 0.145 nan 8.150 nan 0.000 0.465 135 E N -0.300 119.935 120.200 0.058 0.000 2.489 135 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 135 E C 0.319 176.940 176.600 0.035 0.000 1.057 135 E CA 0.637 57.063 56.400 0.044 0.000 0.866 135 E CB 0.238 29.965 29.700 0.044 0.000 0.916 135 E HN 0.824 nan 8.360 nan 0.000 0.500 136 D N -0.842 119.577 120.400 0.032 0.000 2.460 136 D HA -0.072 4.568 4.640 -0.000 0.000 0.263 136 D C 1.378 177.691 176.300 0.022 0.000 1.209 136 D CA -0.208 53.807 54.000 0.025 0.000 0.818 136 D CB -0.375 40.438 40.800 0.022 0.000 1.239 136 D HN 0.113 nan 8.370 nan 0.000 0.530 137 L N 0.606 121.844 121.223 0.025 0.000 2.408 137 L HA 0.306 4.646 4.340 -0.000 0.000 0.215 137 L C 0.808 177.691 176.870 0.022 0.000 1.081 137 L CA 0.633 55.486 54.840 0.021 0.000 0.840 137 L CB -0.262 41.809 42.059 0.021 0.000 1.002 137 L HN -0.080 nan 8.230 nan 0.000 0.468 138 N N 0.747 119.463 118.700 0.026 0.000 2.463 138 N HA 0.057 4.796 4.740 -0.000 0.000 0.181 138 N C 0.752 176.274 175.510 0.020 0.000 1.078 138 N CA 0.573 53.637 53.050 0.024 0.000 0.902 138 N CB 0.088 38.592 38.487 0.028 0.000 0.970 138 N HN 0.359 nan 8.380 nan 0.000 0.451 139 A N 0.620 123.452 122.820 0.020 0.000 2.667 139 A HA -0.164 4.156 4.320 -0.000 0.000 0.298 139 A C 0.185 177.781 177.584 0.019 0.000 1.483 139 A CA 0.166 52.215 52.037 0.018 0.000 0.738 139 A CB -2.010 17.000 19.000 0.016 0.000 1.067 139 A HN 0.187 nan 8.150 nan 0.000 0.451 140 V N 1.293 121.221 119.914 0.023 0.000 2.686 140 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 140 V C -1.352 174.757 176.094 0.024 0.000 1.055 140 V CA -1.210 61.104 62.300 0.023 0.000 1.050 140 V CB 0.790 32.629 31.823 0.027 0.000 0.984 140 V HN 0.604 nan 8.190 nan 0.000 0.482 141 P HA 0.118 nan 4.420 nan 0.000 0.266 141 P C 0.471 177.790 177.300 0.031 0.000 1.195 141 P CA -0.018 63.097 63.100 0.025 0.000 0.768 141 P CB 0.401 32.115 31.700 0.024 0.000 0.838 142 R N 2.763 123.281 120.500 0.031 0.000 2.134 142 R HA -0.244 4.096 4.340 -0.000 0.000 0.248 142 R C 1.454 177.780 176.300 0.043 0.000 1.143 142 R CA 1.984 58.105 56.100 0.035 0.000 0.957 142 R CB -0.528 29.791 30.300 0.032 0.000 0.867 142 R HN 0.447 nan 8.270 nan 0.000 0.441 143 Q N -0.182 119.645 119.800 0.046 0.000 2.365 143 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 143 Q C -0.257 175.799 176.000 0.093 0.000 0.929 143 Q CA 0.435 56.275 55.803 0.061 0.000 0.948 143 Q CB 0.605 29.373 28.738 0.051 0.000 1.043 143 Q HN 0.210 nan 8.270 nan 0.000 0.505 144 T N 2.044 116.642 114.554 0.075 0.000 2.771 144 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 144 T C 0.034 174.784 174.700 0.083 0.000 0.954 144 T CA -0.208 61.942 62.100 0.083 0.000 1.045 144 T CB 0.811 69.707 68.868 0.047 0.000 0.917 144 T HN -0.041 nan 8.240 nan 0.000 0.484 145 I N 5.116 125.755 120.570 0.115 0.000 2.382 145 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 145 I C 0.244 176.381 176.117 0.032 0.000 1.002 145 I CA -0.769 60.578 61.300 0.077 0.000 1.135 145 I CB 0.981 39.032 38.000 0.085 0.000 1.288 145 I HN 0.561 nan 8.210 nan 0.000 0.448 151 V N -0.661 119.425 119.914 0.286 0.000 3.158 151 V HA 0.694 4.814 4.120 -0.000 0.000 0.315 151 V C 0.188 176.445 176.094 0.271 0.000 1.148 151 V CA -1.292 61.145 62.300 0.227 0.000 1.042 151 V CB 2.025 33.905 31.823 0.096 0.000 1.101 151 V HN 0.641 nan 8.190 nan 0.000 0.448 152 R N 0.136 120.633 120.500 -0.004 0.000 2.574 152 R HA 0.488 4.828 4.340 -0.000 0.000 0.266 152 R C 0.237 176.560 176.300 0.038 0.000 1.157 152 R CA -0.186 55.914 56.100 -0.000 0.000 1.187 152 R CB 0.432 30.616 30.300 -0.193 0.000 1.179 152 R HN 0.830 nan 8.270 nan 0.000 0.600 153 S N 0.992 116.716 115.700 0.041 0.000 3.355 153 S HA 0.084 4.554 4.470 -0.000 0.000 0.293 153 S C -0.540 174.065 174.600 0.007 0.000 1.197 153 S CA -0.136 58.083 58.200 0.030 0.000 1.117 153 S CB -0.172 63.048 63.200 0.033 0.000 1.587 153 S HN 0.360 nan 8.310 nan 0.000 0.536 154 S N 1.908 117.611 115.700 0.005 0.000 2.568 154 S HA 0.856 5.326 4.470 -0.000 0.000 0.302 154 S C -0.137 174.467 174.600 0.005 0.000 1.082 154 S CA -0.784 57.414 58.200 -0.004 0.000 1.009 154 S CB 1.799 64.990 63.200 -0.016 0.000 1.069 154 S HN 0.748 nan 8.310 nan 0.000 0.500 155 A N 1.548 124.369 122.820 0.002 0.000 2.386 155 A HA 0.920 5.240 4.320 -0.000 0.000 0.311 155 A C -0.064 177.522 177.584 0.004 0.000 1.068 155 A CA -0.618 51.422 52.037 0.005 0.000 0.743 155 A CB 0.426 19.429 19.000 0.004 0.000 1.258 155 A HN 1.240 nan 8.150 nan 0.000 0.429 156 T N 0.000 114.557 114.554 0.006 0.000 3.816 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 156 T CA 0.000 62.102 62.100 0.004 0.000 1.349 156 T CB 0.000 68.869 68.868 0.001 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658