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 3fer_1_A DATA FIRST_RESID 23 DATA SEQUENCE PWKKIQQNTF TRWCNEHLKC VNKRIGNLQT DLSDGLRLIA LLEVLSQKRX DATA SEQUENCE YRKYHQRPTF RQXQLENVSV ALEFLDRESI KLVSIDSKAI VDGNLKLILG DATA SEQUENCE LVWTLILHYS ISXPVWEDEG XXXXXKQTPK QRLLGWIQNK IPYLPITNFN DATA SEQUENCE QNWQDGKALG ALVDSCAPGL CPDWESWDPQ KPVDNAREAX QQADDWLGVP DATA SEQUENCE QVITPEEIIH PDVDEHSVXT YLSQFPKAKL KPGAPLKPK 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.052 177.300 -0.413 0.000 1.155 23 P CA 0.000 62.806 63.100 -0.490 0.000 0.800 23 P CB 0.000 31.583 31.700 -0.194 0.000 0.726 24 W N 2.216 123.417 121.300 -0.164 0.000 2.721 24 W HA 0.227 4.887 4.660 0.000 0.000 0.245 24 W C 0.867 177.238 176.519 -0.247 0.000 1.276 24 W CA 0.764 57.905 57.345 -0.340 0.000 1.342 24 W CB -0.832 28.198 29.460 -0.716 0.000 1.135 24 W HN -0.034 nan 8.180 nan 0.000 0.654 25 K N 0.958 121.015 120.400 -0.573 0.000 2.525 25 K HA 0.004 4.325 4.320 0.002 0.000 0.192 25 K C 1.530 177.994 176.600 -0.227 0.000 1.029 25 K CA 0.598 56.688 56.287 -0.328 0.000 1.029 25 K CB -0.083 32.172 32.500 -0.408 0.000 0.814 25 K HN 0.202 nan 8.250 nan 0.000 0.503 26 K N 0.734 121.009 120.400 -0.209 0.000 2.374 26 K HA 0.211 4.533 4.320 0.002 0.000 0.202 26 K C 1.419 177.941 176.600 -0.130 0.000 1.040 26 K CA -0.041 56.154 56.287 -0.154 0.000 1.085 26 K CB 0.435 32.853 32.500 -0.137 0.000 0.873 26 K HN 0.002 nan 8.250 nan 0.000 0.539 27 I N 1.241 121.735 120.570 -0.127 0.000 2.208 27 I HA -0.356 3.816 4.170 0.002 0.000 0.245 27 I C 2.545 178.563 176.117 -0.165 0.000 1.097 27 I CA 1.509 62.743 61.300 -0.108 0.000 1.363 27 I CB -0.168 37.779 38.000 -0.088 0.000 1.051 27 I HN 0.351 nan 8.210 nan 0.000 0.413 28 Q N 0.771 120.411 119.800 -0.267 0.000 2.046 28 Q HA -0.283 4.059 4.340 0.002 0.000 0.200 28 Q C 2.301 177.991 176.000 -0.516 0.000 0.975 28 Q CA 1.683 57.169 55.803 -0.529 0.000 0.836 28 Q CB -0.099 28.255 28.738 -0.639 0.000 0.896 28 Q HN 0.472 nan 8.270 nan 0.000 0.428 29 Q N 0.230 119.862 119.800 -0.281 0.000 2.030 29 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 29 Q C 1.679 177.668 176.000 -0.018 0.000 0.986 29 Q CA 2.093 57.825 55.803 -0.117 0.000 0.843 29 Q CB -0.097 28.598 28.738 -0.072 0.000 0.904 29 Q HN 0.547 nan 8.270 nan 0.000 0.420 30 N N -1.013 117.667 118.700 -0.033 0.000 2.018 30 N HA -0.171 4.571 4.740 0.002 0.000 0.196 30 N C 1.772 177.338 175.510 0.093 0.000 1.043 30 N CA 1.893 54.957 53.050 0.025 0.000 0.856 30 N CB -0.186 38.302 38.487 0.001 0.000 1.042 30 N HN 0.237 nan 8.380 nan 0.000 0.423 31 T N 0.948 115.551 114.554 0.083 0.000 2.684 31 T HA -0.121 4.231 4.350 0.002 0.000 0.267 31 T C 1.542 176.494 174.700 0.419 0.000 1.036 31 T CA 1.029 63.253 62.100 0.206 0.000 1.148 31 T CB -0.428 68.542 68.868 0.169 0.000 0.863 31 T HN 0.131 nan 8.240 nan 0.000 0.436 32 F N 1.888 121.919 119.950 0.134 0.000 2.171 32 F HA -0.074 4.455 4.527 0.003 0.000 0.300 32 F C 2.796 178.739 175.800 0.237 0.000 1.090 32 F CA 0.580 58.684 58.000 0.173 0.000 1.293 32 F CB -1.703 37.366 39.000 0.115 0.000 1.013 32 F HN 0.155 nan 8.300 nan 0.000 0.486 33 T N -0.163 114.606 114.554 0.359 0.000 2.777 33 T HA -0.130 4.221 4.350 0.002 0.000 0.266 33 T C 2.166 177.007 174.700 0.234 0.000 1.040 33 T CA 1.081 63.329 62.100 0.247 0.000 1.141 33 T CB -0.109 68.851 68.868 0.153 0.000 0.868 33 T HN 0.189 nan 8.240 nan 0.000 0.444 34 R N -0.379 120.264 120.500 0.238 0.000 2.081 34 R HA -0.095 4.247 4.340 0.002 0.000 0.235 34 R C 2.267 178.721 176.300 0.256 0.000 1.131 34 R CA 1.449 57.669 56.100 0.200 0.000 0.960 34 R CB -0.434 29.973 30.300 0.178 0.000 0.856 34 R HN 0.451 nan 8.270 nan 0.000 0.436 35 W N 1.166 122.563 121.300 0.161 0.000 2.338 35 W HA -0.260 4.402 4.660 0.002 0.000 0.304 35 W C 2.078 178.724 176.519 0.211 0.000 1.212 35 W CA 1.168 58.622 57.345 0.182 0.000 1.264 35 W CB -0.378 29.185 29.460 0.171 0.000 1.142 35 W HN 0.028 nan 8.180 nan 0.000 0.512 36 C N 0.188 119.686 119.300 0.331 0.000 2.429 36 C HA -0.173 4.289 4.460 0.002 0.000 0.277 36 C C 2.373 177.366 174.990 0.006 0.000 1.262 36 C CA 1.670 60.750 59.018 0.104 0.000 1.733 36 C CB -1.673 26.180 27.740 0.188 0.000 2.010 36 C HN 0.438 nan 8.230 nan 0.000 0.483 37 N N 0.429 119.155 118.700 0.043 0.000 2.166 37 N HA -0.177 4.565 4.740 0.002 0.000 0.186 37 N C 1.690 177.163 175.510 -0.062 0.000 1.019 37 N CA 0.913 53.962 53.050 -0.002 0.000 0.856 37 N CB -0.170 38.330 38.487 0.021 0.000 0.993 37 N HN 0.462 nan 8.380 nan 0.000 0.426 38 E N 0.550 120.692 120.200 -0.097 0.000 2.153 38 E HA -0.154 4.198 4.350 0.002 0.000 0.194 38 E C 1.478 177.866 176.600 -0.353 0.000 0.988 38 E CA 1.352 57.622 56.400 -0.217 0.000 0.811 38 E CB -0.000 29.541 29.700 -0.265 0.000 0.746 38 E HN 0.497 nan 8.360 nan 0.000 0.466 39 H N -1.008 117.857 119.070 -0.341 0.000 2.431 39 H HA 0.093 4.651 4.556 0.002 0.000 0.295 39 H C 1.964 177.155 175.328 -0.229 0.000 1.038 39 H CA 0.921 56.761 56.048 -0.345 0.000 1.360 39 H CB 0.199 29.648 29.762 -0.522 0.000 1.433 39 H HN 0.183 nan 8.280 nan 0.000 0.536 40 L N 1.540 122.722 121.223 -0.069 0.000 2.376 40 L HA -0.130 4.212 4.340 0.002 0.000 0.219 40 L C 2.522 179.351 176.870 -0.068 0.000 1.133 40 L CA 0.739 55.539 54.840 -0.066 0.000 0.816 40 L CB -0.137 41.893 42.059 -0.048 0.000 0.933 40 L HN 0.306 nan 8.230 nan 0.000 0.449 41 K N 0.525 120.876 120.400 -0.081 0.000 2.097 41 K HA -0.195 4.127 4.320 0.002 0.000 0.205 41 K C 2.258 178.814 176.600 -0.074 0.000 1.050 41 K CA 1.683 57.926 56.287 -0.073 0.000 0.938 41 K CB -1.020 31.432 32.500 -0.081 0.000 0.718 41 K HN 0.452 nan 8.250 nan 0.000 0.442 42 C N 0.811 120.056 119.300 -0.091 0.000 2.409 42 C HA 0.066 4.528 4.460 0.002 0.000 0.284 42 C C 2.031 176.983 174.990 -0.063 0.000 1.354 42 C CA 0.035 59.005 59.018 -0.080 0.000 1.787 42 C CB -1.254 26.429 27.740 -0.095 0.000 1.900 42 C HN 0.407 nan 8.230 nan 0.000 0.520 43 V N -1.886 117.992 119.914 -0.061 0.000 3.121 43 V HA 0.406 4.527 4.120 0.002 0.000 0.344 43 V C 0.558 176.627 176.094 -0.041 0.000 1.390 43 V CA 0.417 62.688 62.300 -0.049 0.000 1.177 43 V CB -1.840 29.951 31.823 -0.053 0.000 1.163 43 V HN 0.537 nan 8.190 nan 0.000 0.484 44 N N 1.523 120.198 118.700 -0.042 0.000 2.714 44 N HA -0.233 4.509 4.740 0.002 0.000 0.253 44 N C -0.293 175.199 175.510 -0.030 0.000 1.024 44 N CA 1.204 54.233 53.050 -0.034 0.000 0.726 44 N CB -0.939 37.531 38.487 -0.028 0.000 0.908 44 N HN 0.859 nan 8.380 nan 0.000 0.542 45 K N 0.142 120.522 120.400 -0.034 0.000 2.480 45 K HA 0.655 4.976 4.320 0.002 0.000 0.258 45 K C -0.480 176.105 176.600 -0.026 0.000 0.990 45 K CA -0.861 55.409 56.287 -0.028 0.000 0.857 45 K CB 2.540 35.021 32.500 -0.032 0.000 1.384 45 K HN 0.252 nan 8.250 nan 0.000 0.446 46 R N 1.518 122.009 120.500 -0.016 0.000 2.594 46 R HA 0.386 4.727 4.340 0.002 0.000 0.265 46 R C -1.615 174.686 176.300 0.002 0.000 1.070 46 R CA -0.542 55.554 56.100 -0.008 0.000 0.909 46 R CB 1.241 31.536 30.300 -0.008 0.000 1.243 46 R HN 0.590 nan 8.270 nan 0.000 0.455 47 I N 3.067 123.646 120.570 0.015 0.000 2.353 47 I HA 0.302 4.473 4.170 0.002 0.000 0.293 47 I C 1.044 177.177 176.117 0.026 0.000 0.992 47 I CA -0.162 61.154 61.300 0.025 0.000 1.268 47 I CB 2.023 40.051 38.000 0.046 0.000 1.387 47 I HN 0.955 nan 8.210 nan 0.000 0.478 48 G N 4.757 113.569 108.800 0.020 0.000 2.570 48 G HA2 -0.046 3.915 3.960 0.002 0.000 0.209 48 G HA3 -0.046 3.915 3.960 0.002 0.000 0.209 48 G C 0.463 175.376 174.900 0.022 0.000 1.168 48 G CA 0.197 45.307 45.100 0.017 0.000 0.831 48 G HN 0.519 nan 8.290 nan 0.000 0.564 49 N N 0.435 119.148 118.700 0.022 0.000 2.442 49 N HA 0.231 4.973 4.740 0.002 0.000 0.274 49 N C 0.565 176.096 175.510 0.035 0.000 1.002 49 N CA -0.608 52.456 53.050 0.023 0.000 0.910 49 N CB 2.176 40.671 38.487 0.013 0.000 1.244 49 N HN -0.047 nan 8.380 nan 0.000 0.492 50 L N 4.282 125.535 121.223 0.049 0.000 2.131 50 L HA -0.054 4.288 4.340 0.002 0.000 0.210 50 L C 2.194 179.097 176.870 0.056 0.000 1.092 50 L CA 1.899 56.779 54.840 0.068 0.000 0.759 50 L CB -0.477 41.642 42.059 0.099 0.000 0.903 50 L HN 0.755 nan 8.230 nan 0.000 0.435 51 Q N -2.238 117.587 119.800 0.040 0.000 2.291 51 Q HA -0.170 4.171 4.340 0.002 0.000 0.205 51 Q C 1.636 177.651 176.000 0.026 0.000 0.970 51 Q CA 1.796 57.618 55.803 0.032 0.000 0.876 51 Q CB 0.084 28.832 28.738 0.018 0.000 0.935 51 Q HN 0.460 nan 8.270 nan 0.000 0.455 52 T N -1.575 112.992 114.554 0.023 0.000 2.993 52 T HA 0.076 4.427 4.350 0.002 0.000 0.260 52 T C 0.163 174.872 174.700 0.016 0.000 0.939 52 T CA 0.141 62.251 62.100 0.017 0.000 0.886 52 T CB 0.216 69.090 68.868 0.010 0.000 1.209 52 T HN 0.205 nan 8.240 nan 0.000 0.518 53 D N 1.219 121.631 120.400 0.020 0.000 2.349 53 D HA 0.234 4.876 4.640 0.002 0.000 0.224 53 D C 1.285 177.593 176.300 0.013 0.000 1.029 53 D CA 0.324 54.333 54.000 0.015 0.000 0.879 53 D CB 0.377 41.187 40.800 0.016 0.000 0.906 53 D HN 0.428 nan 8.370 nan 0.000 0.528 54 L N -0.316 120.918 121.223 0.019 0.000 2.766 54 L HA 0.123 4.464 4.340 0.002 0.000 0.242 54 L C 1.843 178.720 176.870 0.011 0.000 1.136 54 L CA 0.044 54.892 54.840 0.013 0.000 0.933 54 L CB 0.402 42.477 42.059 0.028 0.000 1.241 54 L HN -0.154 nan 8.230 nan 0.000 0.522 55 S N 0.975 116.684 115.700 0.015 0.000 2.368 55 S HA -0.175 4.296 4.470 0.002 0.000 0.225 55 S C 1.314 175.924 174.600 0.018 0.000 1.030 55 S CA 1.920 60.130 58.200 0.018 0.000 0.999 55 S CB -0.243 62.968 63.200 0.018 0.000 0.844 55 S HN 0.638 nan 8.310 nan 0.000 0.459 56 D N 0.333 120.740 120.400 0.012 0.000 2.352 56 D HA 0.215 4.856 4.640 0.002 0.000 0.232 56 D C 1.273 177.577 176.300 0.007 0.000 1.055 56 D CA 0.725 54.737 54.000 0.020 0.000 0.891 56 D CB -0.854 39.958 40.800 0.020 0.000 0.897 56 D HN 0.377 nan 8.370 nan 0.000 0.529 57 G N 0.216 109.009 108.800 -0.012 0.000 2.228 57 G HA2 -0.404 3.558 3.960 0.002 0.000 0.270 57 G HA3 -0.404 3.558 3.960 0.002 0.000 0.270 57 G C 1.037 175.864 174.900 -0.121 0.000 0.976 57 G CA 0.702 45.772 45.100 -0.051 0.000 0.636 57 G HN 0.451 nan 8.290 nan 0.000 0.542 58 L N -0.638 120.525 121.223 -0.100 0.000 2.027 58 L HA -0.000 4.341 4.340 0.002 0.000 0.206 58 L C 3.172 179.959 176.870 -0.138 0.000 1.074 58 L CA 1.907 56.661 54.840 -0.144 0.000 0.745 58 L CB -0.437 41.589 42.059 -0.055 0.000 0.898 58 L HN 0.265 nan 8.230 nan 0.000 0.433 59 R N -0.426 120.025 120.500 -0.081 0.000 2.115 59 R HA -0.134 4.208 4.340 0.002 0.000 0.226 59 R C 2.158 178.409 176.300 -0.082 0.000 1.100 59 R CA 0.892 56.951 56.100 -0.068 0.000 0.980 59 R CB -0.398 29.882 30.300 -0.032 0.000 0.875 59 R HN 0.200 nan 8.270 nan 0.000 0.445 60 L N 1.273 122.448 121.223 -0.079 0.000 2.056 60 L HA -0.100 4.241 4.340 0.002 0.000 0.207 60 L C 1.948 178.737 176.870 -0.135 0.000 1.078 60 L CA 1.603 56.400 54.840 -0.072 0.000 0.749 60 L CB -0.280 41.754 42.059 -0.043 0.000 0.901 60 L HN 0.067 nan 8.230 nan 0.000 0.433 61 I N -0.263 120.179 120.570 -0.213 0.000 2.179 61 I HA -0.300 3.871 4.170 0.002 0.000 0.242 61 I C 2.632 178.581 176.117 -0.281 0.000 1.088 61 I CA 1.221 62.329 61.300 -0.320 0.000 1.357 61 I CB -0.695 36.974 38.000 -0.552 0.000 1.051 61 I HN 0.381 nan 8.210 nan 0.000 0.409 62 A N 0.811 123.500 122.820 -0.218 0.000 1.883 62 A HA -0.257 4.064 4.320 0.002 0.000 0.217 62 A C 2.266 179.756 177.584 -0.158 0.000 1.186 62 A CA 1.868 53.810 52.037 -0.157 0.000 0.624 62 A CB -0.952 17.983 19.000 -0.108 0.000 0.822 62 A HN 0.408 nan 8.150 nan 0.000 0.444 63 L N -0.186 120.950 121.223 -0.145 0.000 2.042 63 L HA -0.140 4.202 4.340 0.002 0.000 0.210 63 L C 2.262 179.010 176.870 -0.202 0.000 1.076 63 L CA 1.794 56.542 54.840 -0.153 0.000 0.749 63 L CB -0.558 41.440 42.059 -0.101 0.000 0.893 63 L HN 0.418 nan 8.230 nan 0.000 0.432 64 L N -0.827 120.275 121.223 -0.202 0.000 2.093 64 L HA -0.184 4.158 4.340 0.002 0.000 0.208 64 L C 2.520 179.201 176.870 -0.315 0.000 1.085 64 L CA 1.388 56.086 54.840 -0.237 0.000 0.755 64 L CB -0.597 41.289 42.059 -0.287 0.000 0.904 64 L HN 0.361 nan 8.230 nan 0.000 0.435 65 E N -0.404 119.607 120.200 -0.315 0.000 2.110 65 E HA -0.179 4.172 4.350 0.002 0.000 0.193 65 E C 2.260 178.760 176.600 -0.167 0.000 0.988 65 E CA 1.136 57.389 56.400 -0.244 0.000 0.804 65 E CB -0.006 29.582 29.700 -0.186 0.000 0.745 65 E HN 0.280 nan 8.360 nan 0.000 0.458 66 V N 1.342 121.151 119.914 -0.176 0.000 2.283 66 V HA -0.234 3.888 4.120 0.002 0.000 0.243 66 V C 2.293 178.272 176.094 -0.191 0.000 1.039 66 V CA 1.369 63.581 62.300 -0.147 0.000 1.016 66 V CB -0.409 31.338 31.823 -0.126 0.000 0.650 66 V HN 0.232 nan 8.190 nan 0.000 0.449 67 L N 0.870 121.887 121.223 -0.342 0.000 1.989 67 L HA -0.178 4.164 4.340 0.002 0.000 0.211 67 L C 2.633 179.197 176.870 -0.511 0.000 1.071 67 L CA 2.193 56.674 54.840 -0.597 0.000 0.749 67 L CB -0.758 40.616 42.059 -1.142 0.000 0.890 67 L HN 0.548 nan 8.230 nan 0.000 0.431 68 S N -2.139 113.365 115.700 -0.327 0.000 2.496 68 S HA -0.110 4.362 4.470 0.002 0.000 0.224 68 S C 1.172 175.821 174.600 0.081 0.000 0.996 68 S CA 0.063 58.305 58.200 0.070 0.000 0.927 68 S CB 0.120 63.572 63.200 0.420 0.000 0.774 68 S HN 0.450 nan 8.310 nan 0.000 0.524 69 Q N -0.169 119.626 119.800 -0.008 0.000 2.452 69 Q HA -0.149 4.192 4.340 0.002 0.000 0.248 69 Q C -0.752 175.273 176.000 0.042 0.000 0.874 69 Q CA 1.350 57.156 55.803 0.005 0.000 1.208 69 Q CB -1.749 27.000 28.738 0.018 0.000 1.569 69 Q HN 0.761 nan 8.270 nan 0.000 0.579 70 K N 0.534 120.983 120.400 0.082 0.000 2.281 70 K HA 0.585 4.907 4.320 0.002 0.000 0.242 70 K C 0.537 177.165 176.600 0.047 0.000 0.971 70 K CA -0.836 55.527 56.287 0.126 0.000 0.834 70 K CB 1.671 34.344 32.500 0.288 0.000 1.181 70 K HN 0.178 nan 8.250 nan 0.000 0.435 74 R N 1.406 121.475 120.500 -0.718 0.000 2.947 74 R HA 0.618 4.959 4.340 0.002 0.000 0.253 74 R C -1.096 174.995 176.300 -0.347 0.000 1.208 74 R CA -1.202 54.576 56.100 -0.537 0.000 1.012 74 R CB 1.106 30.963 30.300 -0.737 0.000 1.267 74 R HN -0.195 nan 8.270 nan 0.000 0.473 75 K N 0.762 120.987 120.400 -0.293 0.000 2.154 75 K HA 0.242 4.564 4.320 0.002 0.000 0.264 75 K C -0.703 175.720 176.600 -0.296 0.000 1.008 75 K CA -0.199 55.888 56.287 -0.332 0.000 0.937 75 K CB 0.648 32.979 32.500 -0.283 0.000 1.002 75 K HN 0.602 nan 8.250 nan 0.000 0.469 76 Y N -2.219 117.919 120.300 -0.270 0.000 2.634 76 Y HA 0.418 4.970 4.550 0.003 0.000 0.340 76 Y C -0.098 175.617 175.900 -0.308 0.000 1.058 76 Y CA -1.296 56.596 58.100 -0.347 0.000 1.081 76 Y CB 0.586 38.919 38.460 -0.212 0.000 1.295 76 Y HN 0.373 nan 8.280 nan 0.000 0.487 77 H N 2.010 121.211 119.070 0.218 0.000 2.800 77 H HA 0.157 4.715 4.556 0.002 0.000 0.291 77 H C -0.127 175.315 175.328 0.191 0.000 1.076 77 H CA 0.136 56.264 56.048 0.133 0.000 1.452 77 H CB 1.281 31.104 29.762 0.102 0.000 1.461 77 H HN 0.833 nan 8.280 nan 0.000 0.488 78 Q N 2.597 122.525 119.800 0.215 0.000 2.444 78 Q HA 0.012 4.354 4.340 0.002 0.000 0.206 78 Q C 0.139 176.214 176.000 0.125 0.000 0.948 78 Q CA 0.470 56.379 55.803 0.177 0.000 0.946 78 Q CB 0.374 29.165 28.738 0.088 0.000 1.027 78 Q HN 0.560 nan 8.270 nan 0.000 0.513 79 R N 0.234 120.811 120.500 0.129 0.000 2.797 79 R HA 0.263 4.604 4.340 0.002 0.000 0.230 79 R C -2.985 173.358 176.300 0.071 0.000 1.591 79 R CA -1.133 55.013 56.100 0.077 0.000 1.501 79 R CB -0.058 30.270 30.300 0.047 0.000 1.524 79 R HN -0.150 nan 8.270 nan 0.000 0.711 80 P HA 0.066 nan 4.420 nan 0.000 0.273 80 P C 0.551 177.862 177.300 0.018 0.000 1.319 80 P CA 0.098 63.242 63.100 0.074 0.000 0.885 80 P CB 1.586 33.358 31.700 0.120 0.000 1.015 81 T N -0.002 114.535 114.554 -0.029 0.000 3.009 81 T HA 0.077 4.429 4.350 0.002 0.000 0.258 81 T C 0.669 175.216 174.700 -0.255 0.000 1.063 81 T CA 0.350 62.342 62.100 -0.180 0.000 1.139 81 T CB -0.378 68.298 68.868 -0.321 0.000 0.890 81 T HN 0.073 nan 8.240 nan 0.000 0.471 82 F N 1.530 121.461 119.950 -0.032 0.000 2.377 82 F HA 0.564 5.092 4.527 0.002 0.000 0.328 82 F C 1.803 177.593 175.800 -0.016 0.000 1.094 82 F CA -1.581 56.402 58.000 -0.028 0.000 1.093 82 F CB 1.151 40.124 39.000 -0.044 0.000 1.214 82 F HN -0.166 nan 8.300 nan 0.000 0.518 83 R N 0.709 121.334 120.500 0.208 0.000 2.105 83 R HA -0.183 4.158 4.340 0.002 0.000 0.239 83 R C 1.054 177.421 176.300 0.111 0.000 1.135 83 R CA 1.123 57.295 56.100 0.121 0.000 0.967 83 R CB -0.107 30.252 30.300 0.098 0.000 0.861 83 R HN 0.731 nan 8.270 nan 0.000 0.442 87 L N 1.816 123.094 121.223 0.092 0.000 2.056 87 L HA -0.125 4.216 4.340 0.002 0.000 0.207 87 L C 1.991 178.917 176.870 0.094 0.000 1.078 87 L CA 1.642 56.529 54.840 0.079 0.000 0.749 87 L CB -0.252 41.849 42.059 0.069 0.000 0.901 87 L HN 0.258 nan 8.230 nan 0.000 0.433 88 E N -0.120 120.157 120.200 0.128 0.000 2.077 88 E HA -0.198 4.154 4.350 0.002 0.000 0.193 88 E C 1.841 178.509 176.600 0.113 0.000 0.989 88 E CA 1.079 57.564 56.400 0.142 0.000 0.800 88 E CB -0.188 29.649 29.700 0.228 0.000 0.746 88 E HN 0.431 nan 8.360 nan 0.000 0.452 89 N N 0.642 119.417 118.700 0.125 0.000 2.084 89 N HA -0.124 4.618 4.740 0.002 0.000 0.190 89 N C 1.889 177.408 175.510 0.015 0.000 1.030 89 N CA 0.843 53.925 53.050 0.054 0.000 0.849 89 N CB -0.311 38.211 38.487 0.058 0.000 1.012 89 N HN -0.031 nan 8.380 nan 0.000 0.423 90 V N 0.214 120.149 119.914 0.036 0.000 2.490 90 V HA -0.147 3.974 4.120 0.002 0.000 0.250 90 V C 2.167 178.297 176.094 0.060 0.000 1.061 90 V CA 1.332 63.650 62.300 0.031 0.000 1.064 90 V CB -0.595 31.251 31.823 0.038 0.000 0.670 90 V HN 0.270 nan 8.190 nan 0.000 0.461 91 S N -0.167 115.580 115.700 0.080 0.000 2.383 91 S HA -0.163 4.309 4.470 0.002 0.000 0.229 91 S C 1.998 176.702 174.600 0.173 0.000 1.030 91 S CA 1.464 59.730 58.200 0.109 0.000 1.002 91 S CB -0.150 63.117 63.200 0.112 0.000 0.829 91 S HN 0.419 nan 8.310 nan 0.000 0.467 92 V N 1.584 121.596 119.914 0.164 0.000 2.358 92 V HA -0.148 3.974 4.120 0.002 0.000 0.246 92 V C 2.555 178.812 176.094 0.273 0.000 1.047 92 V CA 1.631 64.087 62.300 0.261 0.000 1.035 92 V CB -1.056 30.802 31.823 0.058 0.000 0.658 92 V HN 0.533 nan 8.190 nan 0.000 0.452 93 A N -0.335 122.554 122.820 0.116 0.000 1.930 93 A HA -0.080 4.241 4.320 0.002 0.000 0.217 93 A C 2.182 179.878 177.584 0.187 0.000 1.175 93 A CA 1.452 53.553 52.037 0.106 0.000 0.627 93 A CB -0.418 18.587 19.000 0.009 0.000 0.815 93 A HN 0.493 nan 8.150 nan 0.000 0.443 94 L N -0.888 120.416 121.223 0.134 0.000 2.109 94 L HA -0.136 4.205 4.340 0.002 0.000 0.207 94 L C 2.597 179.511 176.870 0.075 0.000 1.086 94 L CA 1.649 56.546 54.840 0.095 0.000 0.760 94 L CB -0.461 41.635 42.059 0.062 0.000 0.910 94 L HN 0.556 nan 8.230 nan 0.000 0.437 95 E N 0.667 120.924 120.200 0.095 0.000 2.106 95 E HA -0.266 4.085 4.350 0.002 0.000 0.192 95 E C 2.035 178.593 176.600 -0.070 0.000 0.984 95 E CA 1.186 57.553 56.400 -0.054 0.000 0.806 95 E CB -0.321 29.263 29.700 -0.193 0.000 0.750 95 E HN 0.329 nan 8.360 nan 0.000 0.458 96 F N 0.845 120.787 119.950 -0.013 0.000 2.095 96 F HA -0.148 4.381 4.527 0.002 0.000 0.298 96 F C 1.758 177.543 175.800 -0.026 0.000 1.104 96 F CA 1.688 59.700 58.000 0.020 0.000 1.232 96 F CB -0.261 38.802 39.000 0.104 0.000 0.987 96 F HN 0.064 nan 8.300 nan 0.000 0.475 97 L N -0.079 121.156 121.223 0.020 0.000 2.083 97 L HA -0.218 4.124 4.340 0.002 0.000 0.209 97 L C 2.353 179.100 176.870 -0.206 0.000 1.083 97 L CA 1.617 56.387 54.840 -0.116 0.000 0.752 97 L CB -0.905 41.158 42.059 0.007 0.000 0.899 97 L HN 0.187 nan 8.230 nan 0.000 0.433 98 D N 0.547 120.856 120.400 -0.152 0.000 2.123 98 D HA -0.193 4.449 4.640 0.002 0.000 0.196 98 D C 2.276 178.456 176.300 -0.201 0.000 0.992 98 D CA 1.393 55.300 54.000 -0.154 0.000 0.833 98 D CB 0.101 40.826 40.800 -0.124 0.000 0.954 98 D HN 0.209 nan 8.370 nan 0.000 0.455 99 R N 0.017 120.362 120.500 -0.259 0.000 2.115 99 R HA -0.016 4.326 4.340 0.002 0.000 0.230 99 R C 1.782 177.911 176.300 -0.285 0.000 1.111 99 R CA 0.710 56.652 56.100 -0.263 0.000 0.976 99 R CB 0.028 30.157 30.300 -0.284 0.000 0.870 99 R HN 0.214 nan 8.270 nan 0.000 0.445 100 E N 0.287 120.254 120.200 -0.389 0.000 2.502 100 E HA 0.030 4.382 4.350 0.002 0.000 0.194 100 E C 0.096 176.538 176.600 -0.263 0.000 1.062 100 E CA 0.194 56.383 56.400 -0.352 0.000 0.867 100 E CB 0.363 29.779 29.700 -0.475 0.000 0.888 100 E HN 0.103 nan 8.360 nan 0.000 0.510 101 S N 0.077 115.638 115.700 -0.232 0.000 3.586 101 S HA -0.194 4.277 4.470 0.002 0.000 0.309 101 S C 0.342 174.807 174.600 -0.224 0.000 1.195 101 S CA 0.323 58.412 58.200 -0.184 0.000 0.895 101 S CB -1.951 61.167 63.200 -0.138 0.000 0.983 101 S HN 0.308 nan 8.310 nan 0.000 0.563 102 I N 1.680 122.072 120.570 -0.297 0.000 2.287 102 I HA 0.159 4.330 4.170 0.002 0.000 0.290 102 I C 0.636 176.620 176.117 -0.221 0.000 1.069 102 I CA -0.182 60.897 61.300 -0.368 0.000 1.237 102 I CB 0.633 38.319 38.000 -0.524 0.000 1.418 102 I HN 0.061 nan 8.210 nan 0.000 0.481 103 K N 6.882 127.182 120.400 -0.167 0.000 2.416 103 K HA 0.337 4.659 4.320 0.002 0.000 0.283 103 K C -0.605 175.942 176.600 -0.089 0.000 1.037 103 K CA 0.015 56.238 56.287 -0.107 0.000 0.995 103 K CB 0.619 33.071 32.500 -0.080 0.000 0.938 103 K HN 0.493 nan 8.250 nan 0.000 0.475 104 L N 2.770 123.958 121.223 -0.059 0.000 2.334 104 L HA 0.470 4.812 4.340 0.002 0.000 0.270 104 L C -0.091 176.776 176.870 -0.004 0.000 1.018 104 L CA -1.426 53.395 54.840 -0.031 0.000 0.811 104 L CB 1.418 43.467 42.059 -0.018 0.000 1.271 104 L HN 0.305 nan 8.230 nan 0.000 0.443 105 V N -1.399 118.527 119.914 0.020 0.000 2.333 105 V HA 0.358 4.480 4.120 0.002 0.000 0.274 105 V C 0.464 176.580 176.094 0.038 0.000 1.028 105 V CA -0.512 61.810 62.300 0.035 0.000 0.851 105 V CB 0.632 32.493 31.823 0.063 0.000 1.000 105 V HN 0.941 nan 8.190 nan 0.000 0.456 106 S N 3.178 118.895 115.700 0.028 0.000 3.581 106 S HA -0.182 4.289 4.470 0.002 0.000 0.354 106 S C -0.095 174.522 174.600 0.029 0.000 1.059 106 S CA 1.102 59.318 58.200 0.027 0.000 1.060 106 S CB -2.012 61.207 63.200 0.032 0.000 0.908 106 S HN 0.851 nan 8.310 nan 0.000 0.475 107 I N 1.928 122.513 120.570 0.025 0.000 2.404 107 I HA 0.560 4.731 4.170 0.002 0.000 0.293 107 I C 0.030 176.161 176.117 0.024 0.000 0.992 107 I CA -0.654 60.663 61.300 0.028 0.000 1.149 107 I CB 1.650 39.668 38.000 0.030 0.000 1.315 107 I HN 0.257 nan 8.210 nan 0.000 0.446 108 D N 2.176 122.592 120.400 0.027 0.000 2.566 108 D HA 0.311 4.953 4.640 0.002 0.000 0.254 108 D C 0.674 176.993 176.300 0.032 0.000 1.090 108 D CA -0.678 53.338 54.000 0.027 0.000 1.034 108 D CB 1.033 41.847 40.800 0.024 0.000 1.434 108 D HN 0.374 nan 8.370 nan 0.000 0.509 109 S N -0.129 115.592 115.700 0.035 0.000 2.382 109 S HA -0.280 4.191 4.470 0.002 0.000 0.228 109 S C 1.683 176.306 174.600 0.037 0.000 1.027 109 S CA 1.278 59.502 58.200 0.040 0.000 0.991 109 S CB -0.538 62.689 63.200 0.047 0.000 0.823 109 S HN 0.620 nan 8.310 nan 0.000 0.469 110 K N 1.995 122.416 120.400 0.034 0.000 2.160 110 K HA -0.115 4.207 4.320 0.002 0.000 0.206 110 K C 2.205 178.824 176.600 0.031 0.000 1.047 110 K CA 1.299 57.605 56.287 0.032 0.000 0.930 110 K CB -0.681 31.836 32.500 0.028 0.000 0.720 110 K HN 0.447 nan 8.250 nan 0.000 0.450 111 A N 1.478 124.317 122.820 0.031 0.000 1.877 111 A HA -0.125 4.196 4.320 0.002 0.000 0.216 111 A C 2.054 179.659 177.584 0.035 0.000 1.186 111 A CA 1.379 53.435 52.037 0.032 0.000 0.620 111 A CB -0.410 18.610 19.000 0.035 0.000 0.822 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 I N -0.043 120.548 120.570 0.036 0.000 2.133 112 I HA -0.159 4.012 4.170 0.002 0.000 0.238 112 I C 2.551 178.688 176.117 0.033 0.000 1.074 112 I CA 1.194 62.516 61.300 0.036 0.000 1.342 112 I CB -1.506 36.515 38.000 0.036 0.000 1.053 112 I HN 0.134 nan 8.210 nan 0.000 0.404 113 V N 1.322 121.255 119.914 0.033 0.000 2.380 113 V HA -0.262 3.859 4.120 0.002 0.000 0.251 113 V C 1.742 177.853 176.094 0.028 0.000 1.063 113 V CA 1.873 64.193 62.300 0.032 0.000 1.055 113 V CB -0.747 31.099 31.823 0.038 0.000 0.657 113 V HN 0.370 nan 8.190 nan 0.000 0.455 114 D N -0.125 120.292 120.400 0.027 0.000 2.349 114 D HA 0.175 4.817 4.640 0.002 0.000 0.224 114 D C 1.626 177.939 176.300 0.021 0.000 1.029 114 D CA 1.016 55.029 54.000 0.023 0.000 0.879 114 D CB 0.205 41.019 40.800 0.022 0.000 0.906 114 D HN 0.543 nan 8.370 nan 0.000 0.528 115 G N 2.220 111.034 108.800 0.024 0.000 2.256 115 G HA2 -0.292 3.669 3.960 0.002 0.000 0.272 115 G HA3 -0.292 3.669 3.960 0.002 0.000 0.272 115 G C 0.116 175.030 174.900 0.023 0.000 1.076 115 G CA -0.213 44.900 45.100 0.023 0.000 0.882 115 G HN 0.275 nan 8.290 nan 0.000 0.497 116 N N 0.502 119.218 118.700 0.027 0.000 2.549 116 N HA 0.197 4.938 4.740 0.002 0.000 0.267 116 N C 1.688 177.218 175.510 0.033 0.000 1.182 116 N CA -0.209 52.857 53.050 0.027 0.000 1.019 116 N CB 0.398 38.903 38.487 0.029 0.000 1.380 116 N HN 0.316 nan 8.380 nan 0.000 0.505 117 L N 4.741 125.980 121.223 0.027 0.000 2.010 117 L HA -0.223 4.119 4.340 0.002 0.000 0.219 117 L C 2.247 179.142 176.870 0.043 0.000 1.077 117 L CA 2.001 56.860 54.840 0.032 0.000 0.773 117 L CB -0.631 41.436 42.059 0.013 0.000 0.892 117 L HN 0.570 nan 8.230 nan 0.000 0.436 118 K N -1.054 119.365 120.400 0.031 0.000 2.103 118 K HA -0.176 4.145 4.320 0.002 0.000 0.207 118 K C 2.071 178.710 176.600 0.066 0.000 1.048 118 K CA 1.723 58.032 56.287 0.037 0.000 0.930 118 K CB -0.178 32.334 32.500 0.021 0.000 0.716 118 K HN 0.458 nan 8.250 nan 0.000 0.444 119 L N 0.629 121.889 121.223 0.061 0.000 2.209 119 L HA -0.050 4.292 4.340 0.002 0.000 0.207 119 L C 2.318 179.241 176.870 0.089 0.000 1.094 119 L CA 0.254 55.137 54.840 0.072 0.000 0.790 119 L CB -0.313 41.778 42.059 0.054 0.000 0.932 119 L HN 0.303 nan 8.230 nan 0.000 0.447 120 I N -1.610 119.013 120.570 0.088 0.000 2.546 120 I HA -0.181 3.990 4.170 0.002 0.000 0.255 120 I C 2.058 178.266 176.117 0.151 0.000 1.163 120 I CA 1.488 62.849 61.300 0.101 0.000 1.457 120 I CB -0.286 37.766 38.000 0.086 0.000 1.092 120 I HN 0.055 nan 8.210 nan 0.000 0.434 121 L N 1.062 122.395 121.223 0.183 0.000 2.093 121 L HA -0.008 4.334 4.340 0.002 0.000 0.208 121 L C 2.673 179.759 176.870 0.360 0.000 1.085 121 L CA 1.336 56.367 54.840 0.319 0.000 0.755 121 L CB -1.251 40.950 42.059 0.237 0.000 0.904 121 L HN 0.492 nan 8.230 nan 0.000 0.435 122 G N 0.121 109.068 108.800 0.245 0.000 2.422 122 G HA2 -0.278 3.684 3.960 0.002 0.000 0.218 122 G HA3 -0.278 3.684 3.960 0.002 0.000 0.218 122 G C 1.557 176.570 174.900 0.189 0.000 1.146 122 G CA 0.651 45.899 45.100 0.248 0.000 0.769 122 G HN 0.212 nan 8.290 nan 0.000 0.547 123 L N 0.929 122.227 121.223 0.125 0.000 2.017 123 L HA -0.010 4.332 4.340 0.002 0.000 0.208 123 L C 2.917 179.798 176.870 0.020 0.000 1.073 123 L CA 1.483 56.362 54.840 0.065 0.000 0.745 123 L CB -0.597 41.501 42.059 0.066 0.000 0.894 123 L HN 0.083 nan 8.230 nan 0.000 0.432 124 V N -0.873 119.057 119.914 0.027 0.000 2.407 124 V HA -0.327 3.795 4.120 0.002 0.000 0.248 124 V C 2.212 178.056 176.094 -0.416 0.000 1.055 124 V CA 2.159 64.384 62.300 -0.125 0.000 1.049 124 V CB -1.064 30.716 31.823 -0.071 0.000 0.662 124 V HN 0.742 nan 8.190 nan 0.000 0.455 125 W N 0.913 121.884 121.300 -0.548 0.000 2.388 125 W HA -0.208 4.454 4.660 0.003 0.000 0.294 125 W C 2.248 178.538 176.519 -0.382 0.000 1.212 125 W CA 1.776 58.757 57.345 -0.607 0.000 1.271 125 W CB -0.215 29.137 29.460 -0.180 0.000 1.126 125 W HN 0.277 nan 8.180 nan 0.000 0.535 126 T N 2.278 116.664 114.554 -0.279 0.000 2.684 126 T HA -0.223 4.129 4.350 0.002 0.000 0.267 126 T C 1.939 176.433 174.700 -0.343 0.000 1.036 126 T CA 2.015 63.919 62.100 -0.326 0.000 1.148 126 T CB -0.669 68.118 68.868 -0.135 0.000 0.863 126 T HN 0.138 nan 8.240 nan 0.000 0.436 127 L N 0.174 121.267 121.223 -0.217 0.000 2.046 127 L HA -0.036 4.306 4.340 0.002 0.000 0.208 127 L C 2.508 179.303 176.870 -0.124 0.000 1.077 127 L CA 1.205 56.038 54.840 -0.012 0.000 0.747 127 L CB -0.627 41.528 42.059 0.161 0.000 0.896 127 L HN 0.267 nan 8.230 nan 0.000 0.432 128 I N -0.465 119.732 120.570 -0.621 0.000 2.179 128 I HA -0.317 3.854 4.170 0.002 0.000 0.242 128 I C 2.528 178.232 176.117 -0.688 0.000 1.088 128 I CA 1.137 61.871 61.300 -0.943 0.000 1.357 128 I CB -0.184 36.996 38.000 -1.368 0.000 1.051 128 I HN 0.211 nan 8.210 nan 0.000 0.409 129 L N 0.396 121.044 121.223 -0.957 0.000 2.046 129 L HA -0.266 4.075 4.340 0.002 0.000 0.208 129 L C 2.569 179.156 176.870 -0.472 0.000 1.077 129 L CA 2.042 56.358 54.840 -0.873 0.000 0.747 129 L CB -0.793 40.592 42.059 -1.124 0.000 0.896 129 L HN 0.265 nan 8.230 nan 0.000 0.432 130 H N -2.033 116.749 119.070 -0.480 0.000 2.261 130 H HA -0.191 4.366 4.556 0.002 0.000 0.301 130 H C 1.960 177.046 175.328 -0.403 0.000 1.067 130 H CA 2.410 58.181 56.048 -0.461 0.000 1.297 130 H CB -0.369 29.039 29.762 -0.589 0.000 1.377 130 H HN 0.347 nan 8.280 nan 0.000 0.492 131 Y N -0.270 119.975 120.300 -0.092 0.000 2.293 131 Y HA -0.049 4.503 4.550 0.002 0.000 0.291 131 Y C 2.787 178.664 175.900 -0.039 0.000 1.137 131 Y CA 1.288 59.352 58.100 -0.059 0.000 1.202 131 Y CB -0.028 38.496 38.460 0.107 0.000 0.990 131 Y HN 0.218 nan 8.280 nan 0.000 0.537 132 S N -1.098 114.659 115.700 0.095 0.000 2.470 132 S HA 0.154 4.625 4.470 0.002 0.000 0.222 132 S C 1.642 176.291 174.600 0.080 0.000 1.024 132 S CA 0.683 58.961 58.200 0.130 0.000 0.931 132 S CB 0.251 63.540 63.200 0.149 0.000 0.791 132 S HN 0.334 nan 8.310 nan 0.000 0.513 133 I N -0.356 120.144 120.570 -0.115 0.000 3.873 133 I HA 0.126 4.298 4.170 0.002 0.000 0.284 133 I C 0.783 176.634 176.117 -0.444 0.000 1.186 133 I CA 0.124 61.314 61.300 -0.183 0.000 1.362 133 I CB -0.083 37.842 38.000 -0.124 0.000 1.432 133 I HN 0.016 nan 8.210 nan 0.000 0.454 137 V N 2.070 121.938 119.914 -0.077 0.000 2.465 137 V HA 0.751 4.872 4.120 0.002 0.000 0.279 137 V C -1.421 174.807 176.094 0.223 0.000 1.045 137 V CA 0.010 62.301 62.300 -0.015 0.000 0.938 137 V CB 0.279 32.124 31.823 0.036 0.000 0.986 137 V HN 0.451 nan 8.190 nan 0.000 0.467 138 W N 5.575 126.873 121.300 -0.003 0.000 2.683 138 W HA 0.542 5.203 4.660 0.002 0.000 0.329 138 W C 0.298 176.884 176.519 0.111 0.000 1.037 138 W CA -1.087 56.269 57.345 0.018 0.000 1.232 138 W CB 1.434 30.874 29.460 -0.033 0.000 1.390 138 W HN 0.855 nan 8.180 nan 0.000 0.465 139 E N 0.022 120.430 120.200 0.348 0.000 4.367 139 E HA 0.195 4.547 4.350 0.002 0.000 0.345 139 E C -0.157 176.647 176.600 0.341 0.000 1.312 139 E CA -0.304 56.258 56.400 0.270 0.000 2.005 139 E CB 0.328 30.139 29.700 0.185 0.000 1.642 139 E HN 0.327 nan 8.360 nan 0.000 0.783 140 D N -0.416 120.118 120.400 0.223 0.000 3.039 140 D HA -0.234 4.408 4.640 0.002 0.000 0.222 140 D C -0.827 175.542 176.300 0.115 0.000 1.179 140 D CA 1.520 55.608 54.000 0.147 0.000 0.880 140 D CB -1.030 39.871 40.800 0.169 0.000 1.115 140 D HN 0.638 nan 8.370 nan 0.000 0.416 141 E N -1.379 118.924 120.200 0.171 0.000 2.216 141 E HA -0.090 4.262 4.350 0.002 0.000 0.162 141 E C 0.076 176.773 176.600 0.163 0.000 1.642 141 E CA 1.454 57.945 56.400 0.151 0.000 0.599 141 E CB -1.020 28.726 29.700 0.077 0.000 1.045 141 E HN 0.602 nan 8.360 nan 0.000 0.308 149 Q N -0.730 119.066 119.800 -0.007 0.000 2.479 149 Q HA 0.297 4.639 4.340 0.002 0.000 0.276 149 Q C -1.164 174.839 176.000 0.006 0.000 0.989 149 Q CA -1.017 54.793 55.803 0.011 0.000 0.864 149 Q CB 1.444 30.199 28.738 0.028 0.000 1.444 149 Q HN 0.035 nan 8.270 nan 0.000 0.388 150 T N 1.408 115.979 114.554 0.028 0.000 2.855 150 T HA 0.098 4.450 4.350 0.002 0.000 0.322 150 T C -1.698 173.022 174.700 0.033 0.000 1.088 150 T CA -0.755 61.364 62.100 0.032 0.000 1.104 150 T CB 0.274 69.182 68.868 0.067 0.000 0.996 150 T HN 0.487 nan 8.240 nan 0.000 0.549 151 P HA -0.043 nan 4.420 nan 0.000 0.215 151 P C 1.451 178.814 177.300 0.105 0.000 1.153 151 P CA 1.070 64.162 63.100 -0.012 0.000 0.853 151 P CB 0.092 31.738 31.700 -0.091 0.000 0.788 152 K N -0.043 120.457 120.400 0.166 0.000 2.113 152 K HA -0.243 4.079 4.320 0.002 0.000 0.208 152 K C 2.138 178.930 176.600 0.319 0.000 1.047 152 K CA 1.602 58.072 56.287 0.306 0.000 0.928 152 K CB -0.242 32.451 32.500 0.321 0.000 0.716 152 K HN 0.143 nan 8.250 nan 0.000 0.446 153 Q N -0.242 119.683 119.800 0.209 0.000 2.079 153 Q HA -0.147 4.195 4.340 0.002 0.000 0.200 153 Q C 2.274 178.402 176.000 0.214 0.000 0.974 153 Q CA 1.277 57.188 55.803 0.181 0.000 0.840 153 Q CB -0.108 28.701 28.738 0.117 0.000 0.898 153 Q HN 0.271 nan 8.270 nan 0.000 0.430 154 R N 0.541 121.157 120.500 0.194 0.000 2.080 154 R HA -0.192 4.150 4.340 0.002 0.000 0.236 154 R C 2.251 178.838 176.300 0.478 0.000 1.137 154 R CA 1.319 57.565 56.100 0.242 0.000 0.943 154 R CB -0.301 30.035 30.300 0.060 0.000 0.846 154 R HN 0.218 nan 8.270 nan 0.000 0.431 155 L N 0.848 122.373 121.223 0.504 0.000 2.056 155 L HA -0.126 4.216 4.340 0.002 0.000 0.207 155 L C 2.063 179.276 176.870 0.571 0.000 1.078 155 L CA 1.461 56.654 54.840 0.589 0.000 0.749 155 L CB -0.629 41.706 42.059 0.460 0.000 0.901 155 L HN 0.207 nan 8.230 nan 0.000 0.433 156 L N -0.161 121.370 121.223 0.514 0.000 2.131 156 L HA -0.027 4.315 4.340 0.002 0.000 0.210 156 L C 2.363 179.376 176.870 0.237 0.000 1.092 156 L CA 1.916 56.943 54.840 0.312 0.000 0.759 156 L CB -1.474 40.684 42.059 0.165 0.000 0.903 156 L HN 0.375 nan 8.230 nan 0.000 0.435 157 G N -2.166 106.793 108.800 0.265 0.000 2.394 157 G HA2 -0.328 3.633 3.960 0.002 0.000 0.215 157 G HA3 -0.328 3.633 3.960 0.002 0.000 0.215 157 G C 1.451 176.487 174.900 0.226 0.000 1.165 157 G CA 0.535 45.756 45.100 0.202 0.000 0.784 157 G HN 0.530 nan 8.290 nan 0.000 0.535 158 W N 1.251 122.651 121.300 0.168 0.000 2.355 158 W HA -0.008 4.653 4.660 0.002 0.000 0.309 158 W C 2.372 178.913 176.519 0.036 0.000 1.206 158 W CA 1.369 58.780 57.345 0.109 0.000 1.284 158 W CB -0.148 29.364 29.460 0.086 0.000 1.145 158 W HN 0.144 nan 8.180 nan 0.000 0.502 159 I N 0.303 121.093 120.570 0.366 0.000 2.163 159 I HA -0.357 3.815 4.170 0.002 0.000 0.243 159 I C 2.500 178.590 176.117 -0.045 0.000 1.085 159 I CA 1.826 63.241 61.300 0.191 0.000 1.347 159 I CB -0.867 37.355 38.000 0.371 0.000 1.044 159 I HN 0.062 nan 8.210 nan 0.000 0.408 160 Q N 1.278 121.073 119.800 -0.009 0.000 2.135 160 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 160 Q C 1.923 177.818 176.000 -0.176 0.000 0.981 160 Q CA 1.799 57.551 55.803 -0.085 0.000 0.856 160 Q CB -0.431 28.279 28.738 -0.047 0.000 0.902 160 Q HN 0.371 nan 8.270 nan 0.000 0.425 161 N N -0.543 118.032 118.700 -0.209 0.000 2.188 161 N HA -0.134 4.608 4.740 0.002 0.000 0.184 161 N C 1.298 176.591 175.510 -0.362 0.000 1.018 161 N CA 0.927 53.816 53.050 -0.270 0.000 0.858 161 N CB 0.119 38.443 38.487 -0.273 0.000 0.989 161 N HN 0.117 nan 8.380 nan 0.000 0.426 162 K N 0.882 120.993 120.400 -0.481 0.000 2.057 162 K HA -0.043 4.278 4.320 0.002 0.000 0.206 162 K C 1.088 177.500 176.600 -0.313 0.000 1.050 162 K CA 0.673 56.679 56.287 -0.469 0.000 0.935 162 K CB -0.047 32.085 32.500 -0.613 0.000 0.715 162 K HN 0.374 nan 8.250 nan 0.000 0.439 163 I N -0.760 119.638 120.570 -0.286 0.000 2.833 163 I HA 0.228 4.399 4.170 0.002 0.000 0.286 163 I C -2.326 173.604 176.117 -0.311 0.000 1.287 163 I CA -2.089 59.051 61.300 -0.268 0.000 1.046 163 I CB 1.024 38.874 38.000 -0.251 0.000 1.612 163 I HN -0.218 nan 8.210 nan 0.000 0.585 164 P HA -0.124 nan 4.420 nan 0.000 0.236 164 P C 0.318 177.328 177.300 -0.483 0.000 1.172 164 P CA 1.170 63.969 63.100 -0.503 0.000 0.759 164 P CB -0.070 31.273 31.700 -0.596 0.000 0.843 165 Y N -1.007 119.276 120.300 -0.029 0.000 2.485 165 Y HA 0.335 4.886 4.550 0.002 0.000 0.260 165 Y C 0.790 176.685 175.900 -0.007 0.000 1.173 165 Y CA -0.511 57.588 58.100 -0.001 0.000 1.252 165 Y CB -0.009 38.477 38.460 0.043 0.000 1.123 165 Y HN -0.157 nan 8.280 nan 0.000 0.524 166 L N 2.596 123.824 121.223 0.008 0.000 2.385 166 L HA 0.490 4.832 4.340 0.002 0.000 0.273 166 L C -2.594 174.216 176.870 -0.099 0.000 0.990 166 L CA -2.391 52.420 54.840 -0.048 0.000 0.821 166 L CB 1.990 43.968 42.059 -0.134 0.000 1.279 166 L HN -0.215 nan 8.230 nan 0.000 0.412 167 P HA 0.188 nan 4.420 nan 0.000 0.277 167 P C -0.762 176.453 177.300 -0.142 0.000 1.354 167 P CA -0.196 62.847 63.100 -0.094 0.000 0.891 167 P CB 0.341 32.002 31.700 -0.066 0.000 1.058 168 I N 4.458 124.942 120.570 -0.144 0.000 2.287 168 I HA 0.131 4.303 4.170 0.002 0.000 0.290 168 I C 1.180 177.219 176.117 -0.130 0.000 1.069 168 I CA 0.064 61.264 61.300 -0.167 0.000 1.237 168 I CB 0.303 38.232 38.000 -0.118 0.000 1.418 168 I HN 0.227 nan 8.210 nan 0.000 0.481 169 T N 4.220 118.691 114.554 -0.137 0.000 2.975 169 T HA 0.132 4.484 4.350 0.002 0.000 0.257 169 T C 0.522 175.135 174.700 -0.145 0.000 1.003 169 T CA -0.103 61.930 62.100 -0.111 0.000 0.932 169 T CB 0.169 68.997 68.868 -0.066 0.000 1.087 169 T HN 0.682 nan 8.240 nan 0.000 0.512 170 N N -0.415 118.177 118.700 -0.180 0.000 2.902 170 N HA 0.466 5.208 4.740 0.002 0.000 0.268 170 N C -1.309 174.106 175.510 -0.158 0.000 1.450 170 N CA -1.056 51.903 53.050 -0.152 0.000 0.819 170 N CB 0.258 38.752 38.487 0.012 0.000 1.540 170 N HN -0.149 nan 8.380 nan 0.000 0.545 171 F N -0.597 119.538 119.950 0.310 0.000 2.855 171 F HA 0.411 4.939 4.527 0.002 0.000 0.317 171 F C 0.279 176.258 175.800 0.299 0.000 1.169 171 F CA -0.481 57.717 58.000 0.329 0.000 1.299 171 F CB -0.581 38.520 39.000 0.169 0.000 0.962 171 F HN 0.634 nan 8.300 nan 0.000 0.506 172 N N -1.229 117.745 118.700 0.456 0.000 3.458 172 N HA 0.022 4.764 4.740 0.002 0.000 0.228 172 N C 1.419 177.106 175.510 0.295 0.000 1.248 172 N CA 0.015 53.264 53.050 0.331 0.000 1.187 172 N CB -0.473 38.128 38.487 0.190 0.000 1.130 172 N HN -0.144 nan 8.380 nan 0.000 0.812 173 Q N 0.660 120.554 119.800 0.157 0.000 2.197 173 Q HA 0.016 4.358 4.340 0.002 0.000 0.207 173 Q C 0.842 176.844 176.000 0.003 0.000 0.984 173 Q CA 1.765 57.612 55.803 0.074 0.000 0.869 173 Q CB -0.629 28.126 28.738 0.028 0.000 0.906 173 Q HN 0.416 nan 8.270 nan 0.000 0.426 174 N N -0.894 117.756 118.700 -0.083 0.000 2.443 174 N HA -0.135 4.606 4.740 0.002 0.000 0.184 174 N C 0.404 175.528 175.510 -0.643 0.000 1.037 174 N CA 1.158 53.960 53.050 -0.413 0.000 0.896 174 N CB -0.247 37.861 38.487 -0.632 0.000 0.959 174 N HN 0.468 nan 8.380 nan 0.000 0.442 175 W N 0.560 121.895 121.300 0.058 0.000 3.103 175 W HA 0.321 4.982 4.660 0.002 0.000 0.325 175 W C 2.120 178.686 176.519 0.079 0.000 1.170 175 W CA -0.655 56.737 57.345 0.078 0.000 1.712 175 W CB -0.285 29.244 29.460 0.115 0.000 1.068 175 W HN 0.045 nan 8.180 nan 0.000 0.592 176 Q N 1.689 121.599 119.800 0.184 0.000 2.112 176 Q HA -0.272 4.069 4.340 0.002 0.000 0.206 176 Q C 1.704 177.769 176.000 0.108 0.000 0.987 176 Q CA 2.394 58.276 55.803 0.132 0.000 0.858 176 Q CB -0.170 28.613 28.738 0.074 0.000 0.905 176 Q HN 0.304 nan 8.270 nan 0.000 0.420 177 D N -2.071 118.382 120.400 0.089 0.000 2.363 177 D HA 0.013 4.655 4.640 0.002 0.000 0.220 177 D C 1.152 177.548 176.300 0.160 0.000 0.994 177 D CA 1.000 55.061 54.000 0.101 0.000 0.890 177 D CB -0.192 40.660 40.800 0.087 0.000 0.906 177 D HN 0.473 nan 8.370 nan 0.000 0.530 178 G N 0.494 109.411 108.800 0.196 0.000 2.184 178 G HA2 -0.425 3.536 3.960 0.002 0.000 0.264 178 G HA3 -0.425 3.536 3.960 0.002 0.000 0.264 178 G C 1.162 176.288 174.900 0.376 0.000 0.975 178 G CA 0.618 45.882 45.100 0.274 0.000 0.642 178 G HN 0.468 nan 8.290 nan 0.000 0.536 179 K N 0.257 120.847 120.400 0.316 0.000 2.103 179 K HA 0.324 4.646 4.320 0.002 0.000 0.204 179 K C 2.994 179.629 176.600 0.059 0.000 1.052 179 K CA 1.202 57.702 56.287 0.355 0.000 0.945 179 K CB -0.237 32.474 32.500 0.353 0.000 0.722 179 K HN 0.505 nan 8.250 nan 0.000 0.443 180 A N 1.252 124.028 122.820 -0.072 0.000 1.972 180 A HA -0.133 4.188 4.320 0.002 0.000 0.219 180 A C 2.033 179.590 177.584 -0.044 0.000 1.169 180 A CA 1.201 53.050 52.037 -0.313 0.000 0.635 180 A CB -0.561 17.994 19.000 -0.742 0.000 0.810 180 A HN 0.167 nan 8.150 nan 0.000 0.446 181 L N -0.902 120.479 121.223 0.263 0.000 2.046 181 L HA -0.121 4.221 4.340 0.002 0.000 0.208 181 L C 2.818 179.785 176.870 0.162 0.000 1.077 181 L CA 1.091 56.137 54.840 0.343 0.000 0.747 181 L CB -0.677 41.630 42.059 0.413 0.000 0.896 181 L HN 0.492 nan 8.230 nan 0.000 0.432 182 G N -0.675 108.193 108.800 0.114 0.000 2.402 182 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 182 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 182 G C 1.765 176.335 174.900 -0.551 0.000 1.162 182 G CA 0.726 45.756 45.100 -0.118 0.000 0.777 182 G HN 0.457 nan 8.290 nan 0.000 0.539 183 A N 0.405 122.587 122.820 -1.064 0.000 1.902 183 A HA 0.049 4.370 4.320 0.002 0.000 0.217 183 A C 2.345 179.557 177.584 -0.621 0.000 1.181 183 A CA 1.689 52.804 52.037 -1.537 0.000 0.623 183 A CB -0.433 17.492 19.000 -1.791 0.000 0.818 183 A HN 0.421 nan 8.150 nan 0.000 0.443 184 L N 0.017 121.035 121.223 -0.341 0.000 2.017 184 L HA -0.104 4.238 4.340 0.002 0.000 0.208 184 L C 2.425 179.259 176.870 -0.060 0.000 1.073 184 L CA 2.022 56.752 54.840 -0.184 0.000 0.745 184 L CB -0.589 41.357 42.059 -0.190 0.000 0.894 184 L HN 0.168 nan 8.230 nan 0.000 0.432 185 V N -0.231 119.710 119.914 0.045 0.000 2.295 185 V HA -0.314 3.807 4.120 0.002 0.000 0.246 185 V C 2.311 178.492 176.094 0.145 0.000 1.049 185 V CA 2.083 64.525 62.300 0.237 0.000 1.024 185 V CB -0.894 31.113 31.823 0.307 0.000 0.648 185 V HN 0.523 nan 8.190 nan 0.000 0.447 186 D N -0.466 119.958 120.400 0.041 0.000 2.218 186 D HA -0.160 4.482 4.640 0.002 0.000 0.204 186 D C 2.325 178.654 176.300 0.049 0.000 0.976 186 D CA 1.271 55.310 54.000 0.064 0.000 0.853 186 D CB -0.068 40.785 40.800 0.087 0.000 0.939 186 D HN 0.349 nan 8.370 nan 0.000 0.481 187 S N -1.429 114.263 115.700 -0.013 0.000 2.383 187 S HA -0.143 4.329 4.470 0.002 0.000 0.227 187 S C 2.093 176.707 174.600 0.024 0.000 1.026 187 S CA 1.259 59.448 58.200 -0.019 0.000 0.981 187 S CB -0.554 62.583 63.200 -0.105 0.000 0.818 187 S HN 0.500 nan 8.310 nan 0.000 0.472 188 C N 1.176 120.529 119.300 0.089 0.000 2.466 188 C HA 0.473 4.934 4.460 0.002 0.000 0.278 188 C C 1.525 176.588 174.990 0.122 0.000 1.288 188 C CA 0.203 59.309 59.018 0.147 0.000 1.722 188 C CB -1.166 26.738 27.740 0.274 0.000 2.017 188 C HN 0.677 nan 8.230 nan 0.000 0.488 189 A N 0.574 123.468 122.820 0.124 0.000 2.943 189 A HA 0.556 4.878 4.320 0.002 0.000 0.327 189 A C -2.909 174.729 177.584 0.090 0.000 1.141 189 A CA -0.876 51.224 52.037 0.104 0.000 0.773 189 A CB 0.032 19.108 19.000 0.127 0.000 1.143 189 A HN 0.205 nan 8.150 nan 0.000 0.463 190 P HA 0.229 nan 4.420 nan 0.000 0.256 190 P C 1.173 178.508 177.300 0.059 0.000 1.173 190 P CA 2.292 65.434 63.100 0.070 0.000 0.768 190 P CB 0.564 32.297 31.700 0.057 0.000 0.758 191 G N 2.558 111.402 108.800 0.074 0.000 2.296 191 G HA2 -0.223 3.739 3.960 0.002 0.000 0.188 191 G HA3 -0.223 3.739 3.960 0.002 0.000 0.188 191 G C 0.579 175.522 174.900 0.072 0.000 1.000 191 G CA -0.225 44.909 45.100 0.057 0.000 0.672 191 G HN 0.466 nan 8.290 nan 0.000 0.483 192 L N 0.613 121.899 121.223 0.105 0.000 2.179 192 L HA 0.421 4.763 4.340 0.002 0.000 0.208 192 L C 1.223 178.219 176.870 0.211 0.000 1.096 192 L CA 1.793 56.723 54.840 0.151 0.000 0.779 192 L CB 0.102 42.278 42.059 0.195 0.000 0.922 192 L HN 0.452 nan 8.230 nan 0.000 0.443 193 C N 0.248 119.669 119.300 0.201 0.000 3.319 193 C HA 0.253 4.714 4.460 0.002 0.000 0.200 193 C C -1.136 173.967 174.990 0.188 0.000 1.332 193 C CA -0.762 58.397 59.018 0.236 0.000 1.170 193 C CB 0.577 28.452 27.740 0.224 0.000 1.855 193 C HN 0.258 nan 8.230 nan 0.000 0.593 194 P HA -0.116 nan 4.420 nan 0.000 0.218 194 P C 0.262 177.537 177.300 -0.041 0.000 1.149 194 P CA 1.722 64.876 63.100 0.091 0.000 0.817 194 P CB 0.126 31.862 31.700 0.060 0.000 0.785 195 D N -1.157 119.204 120.400 -0.065 0.000 2.894 195 D HA -0.001 4.640 4.640 0.002 0.000 0.273 195 D C 1.682 177.661 176.300 -0.535 0.000 1.328 195 D CA -0.829 53.037 54.000 -0.223 0.000 0.845 195 D CB -1.052 39.730 40.800 -0.029 0.000 1.072 195 D HN 0.331 nan 8.370 nan 0.000 0.484 196 W N 0.550 121.338 121.300 -0.854 0.000 2.388 196 W HA -0.036 4.626 4.660 0.002 0.000 0.294 196 W C 1.131 177.164 176.519 -0.809 0.000 1.212 196 W CA 0.557 56.855 57.345 -1.744 0.000 1.271 196 W CB -0.573 28.107 29.460 -1.301 0.000 1.126 196 W HN 0.159 nan 8.180 nan 0.000 0.535 197 E N 1.319 120.581 120.200 -1.563 0.000 2.265 197 E HA -0.167 4.185 4.350 0.002 0.000 0.196 197 E C 2.102 178.409 176.600 -0.489 0.000 0.996 197 E CA 1.868 57.483 56.400 -1.307 0.000 0.832 197 E CB -0.028 28.708 29.700 -1.607 0.000 0.756 197 E HN 0.281 nan 8.360 nan 0.000 0.491 198 S N -0.786 114.711 115.700 -0.338 0.000 2.556 198 S HA 0.032 4.504 4.470 0.002 0.000 0.216 198 S C 0.085 174.773 174.600 0.148 0.000 0.970 198 S CA -0.672 57.478 58.200 -0.084 0.000 0.912 198 S CB -0.126 63.032 63.200 -0.069 0.000 0.790 198 S HN 0.144 nan 8.310 nan 0.000 0.504 199 W N 3.576 124.873 121.300 -0.005 0.000 2.193 199 W HA 0.333 4.995 4.660 0.003 0.000 0.338 199 W C 0.394 176.938 176.519 0.041 0.000 1.310 199 W CA -1.259 56.118 57.345 0.054 0.000 1.243 199 W CB -0.193 29.345 29.460 0.130 0.000 1.165 199 W HN 0.199 nan 8.180 nan 0.000 0.566 200 D N 5.186 125.721 120.400 0.225 0.000 2.338 200 D HA 0.070 4.712 4.640 0.002 0.000 0.255 200 D C -0.944 175.434 176.300 0.131 0.000 1.237 200 D CA -1.678 52.398 54.000 0.127 0.000 0.883 200 D CB 1.171 42.010 40.800 0.065 0.000 1.087 200 D HN 0.019 nan 8.370 nan 0.000 0.485 201 P HA -0.197 nan 4.420 nan 0.000 0.221 201 P C 0.403 177.747 177.300 0.073 0.000 1.145 201 P CA 1.085 64.253 63.100 0.112 0.000 0.795 201 P CB 0.255 32.007 31.700 0.087 0.000 0.775 202 Q N -0.258 119.572 119.800 0.050 0.000 2.225 202 Q HA 0.137 4.478 4.340 0.002 0.000 0.222 202 Q C 0.200 176.210 176.000 0.017 0.000 0.887 202 Q CA 0.207 56.026 55.803 0.027 0.000 0.958 202 Q CB 0.048 28.795 28.738 0.016 0.000 1.058 202 Q HN 0.278 nan 8.270 nan 0.000 0.459 203 K N 0.818 121.231 120.400 0.022 0.000 3.084 203 K HA 0.155 4.477 4.320 0.002 0.000 0.172 203 K C -2.032 174.571 176.600 0.004 0.000 1.078 203 K CA -1.319 54.966 56.287 -0.002 0.000 0.875 203 K CB 1.153 33.637 32.500 -0.026 0.000 1.064 203 K HN -0.030 nan 8.250 nan 0.000 0.597 204 P HA -0.248 nan 4.420 nan 0.000 0.214 204 P C 1.500 178.820 177.300 0.033 0.000 1.163 204 P CA 1.540 64.667 63.100 0.045 0.000 0.889 204 P CB 0.031 31.755 31.700 0.039 0.000 0.790 205 V N -1.378 118.542 119.914 0.010 0.000 2.343 205 V HA -0.184 3.937 4.120 0.002 0.000 0.247 205 V C 2.016 178.093 176.094 -0.030 0.000 1.051 205 V CA 2.418 64.720 62.300 0.003 0.000 1.036 205 V CB -1.827 29.996 31.823 0.000 0.000 0.654 205 V HN -0.070 nan 8.190 nan 0.000 0.451 206 D N 1.033 121.392 120.400 -0.068 0.000 2.144 206 D HA -0.116 4.525 4.640 0.002 0.000 0.200 206 D C 2.024 178.176 176.300 -0.246 0.000 0.978 206 D CA 1.701 55.619 54.000 -0.137 0.000 0.833 206 D CB -0.407 40.300 40.800 -0.156 0.000 0.961 206 D HN 0.552 nan 8.370 nan 0.000 0.470 207 N N 0.980 119.544 118.700 -0.225 0.000 2.106 207 N HA -0.064 4.677 4.740 0.002 0.000 0.188 207 N C 1.766 177.270 175.510 -0.011 0.000 1.029 207 N CA 1.438 54.310 53.050 -0.298 0.000 0.848 207 N CB -0.496 38.056 38.487 0.110 0.000 1.007 207 N HN 0.108 nan 8.380 nan 0.000 0.423 208 A N 1.162 124.027 122.820 0.075 0.000 1.865 208 A HA -0.176 4.145 4.320 0.002 0.000 0.217 208 A C 2.223 179.859 177.584 0.088 0.000 1.191 208 A CA 1.750 53.863 52.037 0.127 0.000 0.623 208 A CB -0.701 18.355 19.000 0.094 0.000 0.826 208 A HN 0.254 nan 8.150 nan 0.000 0.444 209 R N -0.442 120.072 120.500 0.023 0.000 2.080 209 R HA -0.238 4.103 4.340 0.002 0.000 0.236 209 R C 2.232 178.559 176.300 0.046 0.000 1.137 209 R CA 2.123 58.235 56.100 0.019 0.000 0.943 209 R CB -0.334 29.960 30.300 -0.010 0.000 0.846 209 R HN 0.556 nan 8.270 nan 0.000 0.431 210 E N 0.790 120.984 120.200 -0.010 0.000 2.033 210 E HA -0.136 4.215 4.350 0.002 0.000 0.199 210 E C 0.430 177.165 176.600 0.224 0.000 1.011 210 E CA 1.571 57.993 56.400 0.037 0.000 0.815 210 E CB -0.569 29.017 29.700 -0.189 0.000 0.755 210 E HN 0.467 nan 8.360 nan 0.000 0.451 214 Q N -0.139 119.775 119.800 0.190 0.000 2.123 214 Q HA 0.149 4.490 4.340 0.002 0.000 0.199 214 Q C 1.621 177.751 176.000 0.217 0.000 0.966 214 Q CA 1.520 57.483 55.803 0.267 0.000 0.845 214 Q CB 0.009 28.962 28.738 0.358 0.000 0.907 214 Q HN 0.444 nan 8.270 nan 0.000 0.439 215 A N 1.176 124.124 122.820 0.214 0.000 1.929 215 A HA -0.173 4.148 4.320 0.002 0.000 0.216 215 A C 1.887 179.476 177.584 0.009 0.000 1.176 215 A CA 1.622 53.748 52.037 0.149 0.000 0.628 215 A CB -0.357 18.794 19.000 0.253 0.000 0.816 215 A HN 0.259 nan 8.150 nan 0.000 0.444 216 D N 0.190 120.601 120.400 0.018 0.000 2.097 216 D HA -0.142 4.500 4.640 0.002 0.000 0.197 216 D C 1.220 177.413 176.300 -0.180 0.000 0.984 216 D CA 1.512 55.478 54.000 -0.058 0.000 0.826 216 D CB -0.185 40.599 40.800 -0.026 0.000 0.973 216 D HN 0.346 nan 8.370 nan 0.000 0.460 217 D N -0.766 119.462 120.400 -0.287 0.000 2.077 217 D HA -0.114 4.528 4.640 0.002 0.000 0.196 217 D C 1.790 177.573 176.300 -0.861 0.000 0.986 217 D CA 0.933 54.515 54.000 -0.697 0.000 0.829 217 D CB -0.626 39.592 40.800 -0.971 0.000 0.983 217 D HN 0.464 nan 8.370 nan 0.000 0.453 218 W N 0.081 121.400 121.300 0.032 0.000 3.177 218 W HA 0.362 5.024 4.660 0.002 0.000 0.309 218 W C 1.585 178.108 176.519 0.007 0.000 1.224 218 W CA -0.230 57.130 57.345 0.025 0.000 1.718 218 W CB 0.262 29.749 29.460 0.046 0.000 1.078 218 W HN -0.133 nan 8.180 nan 0.000 0.618 219 L N 0.019 121.293 121.223 0.084 0.000 2.858 219 L HA 0.386 4.727 4.340 0.002 0.000 0.251 219 L C 1.663 178.473 176.870 -0.100 0.000 1.149 219 L CA 0.426 55.269 54.840 0.006 0.000 0.955 219 L CB 0.048 42.089 42.059 -0.029 0.000 1.289 219 L HN 0.106 nan 8.230 nan 0.000 0.542 220 G N 1.924 110.657 108.800 -0.111 0.000 2.225 220 G HA2 -0.270 3.691 3.960 0.002 0.000 0.267 220 G HA3 -0.270 3.691 3.960 0.002 0.000 0.267 220 G C 0.283 175.079 174.900 -0.172 0.000 1.024 220 G CA 0.512 45.529 45.100 -0.139 0.000 0.784 220 G HN 0.316 nan 8.290 nan 0.000 0.507 221 V N -1.358 118.428 119.914 -0.214 0.000 2.406 221 V HA 0.760 4.882 4.120 0.002 0.000 0.272 221 V C -1.309 174.745 176.094 -0.067 0.000 1.043 221 V CA -2.241 59.908 62.300 -0.251 0.000 0.915 221 V CB 1.495 32.977 31.823 -0.569 0.000 0.988 221 V HN 0.184 nan 8.190 nan 0.000 0.466 222 P HA 0.201 nan 4.420 nan 0.000 0.271 222 P C -0.694 176.731 177.300 0.208 0.000 1.218 222 P CA -0.137 62.992 63.100 0.048 0.000 0.780 222 P CB 0.697 32.396 31.700 -0.001 0.000 0.901 223 Q N 1.524 121.415 119.800 0.152 0.000 2.837 223 Q HA 0.100 4.442 4.340 0.002 0.000 0.235 223 Q C 1.367 177.434 176.000 0.113 0.000 1.348 223 Q CA -0.359 55.516 55.803 0.120 0.000 0.990 223 Q CB -0.065 28.682 28.738 0.014 0.000 1.570 223 Q HN 0.337 nan 8.270 nan 0.000 0.575 224 V N -0.551 119.508 119.914 0.241 0.000 2.759 224 V HA -0.008 4.114 4.120 0.002 0.000 0.256 224 V C 0.917 177.108 176.094 0.161 0.000 1.080 224 V CA 1.062 63.505 62.300 0.238 0.000 1.101 224 V CB -0.326 31.724 31.823 0.379 0.000 0.698 224 V HN 0.553 nan 8.190 nan 0.000 0.477 225 I N 1.280 121.886 120.570 0.060 0.000 2.569 225 I HA 0.567 4.739 4.170 0.002 0.000 0.296 225 I C 0.302 176.354 176.117 -0.107 0.000 1.028 225 I CA -0.391 60.899 61.300 -0.017 0.000 1.082 225 I CB 2.262 40.241 38.000 -0.035 0.000 1.264 225 I HN 0.310 nan 8.210 nan 0.000 0.429 226 T N 3.728 118.249 114.554 -0.054 0.000 2.899 226 T HA 0.448 4.800 4.350 0.002 0.000 0.284 226 T C -1.835 172.831 174.700 -0.057 0.000 1.004 226 T CA -1.583 60.485 62.100 -0.053 0.000 1.043 226 T CB 1.312 70.174 68.868 -0.010 0.000 1.013 226 T HN 0.447 nan 8.240 nan 0.000 0.518 227 P HA -0.102 nan 4.420 nan 0.000 0.216 227 P C 1.000 178.313 177.300 0.022 0.000 1.150 227 P CA 1.179 64.270 63.100 -0.015 0.000 0.837 227 P CB 0.144 31.843 31.700 -0.002 0.000 0.786 228 E N 0.290 120.508 120.200 0.030 0.000 2.110 228 E HA -0.164 4.188 4.350 0.002 0.000 0.193 228 E C 2.054 178.713 176.600 0.099 0.000 0.988 228 E CA 1.219 57.655 56.400 0.060 0.000 0.804 228 E CB -0.605 29.131 29.700 0.061 0.000 0.745 228 E HN 0.493 nan 8.360 nan 0.000 0.458 229 E N 0.092 120.336 120.200 0.073 0.000 2.086 229 E HA -0.045 4.307 4.350 0.002 0.000 0.190 229 E C 1.982 178.639 176.600 0.094 0.000 0.975 229 E CA 0.250 56.702 56.400 0.086 0.000 0.813 229 E CB -0.059 29.660 29.700 0.032 0.000 0.768 229 E HN 0.140 nan 8.360 nan 0.000 0.457 230 I N 2.274 122.875 120.570 0.051 0.000 2.335 230 I HA -0.196 3.975 4.170 0.002 0.000 0.251 230 I C 2.094 178.291 176.117 0.134 0.000 1.129 230 I CA 1.439 62.777 61.300 0.063 0.000 1.402 230 I CB -0.236 37.763 38.000 -0.001 0.000 1.069 230 I HN 0.153 nan 8.210 nan 0.000 0.424 231 I N -2.827 117.822 120.570 0.131 0.000 3.968 231 I HA 0.074 4.246 4.170 0.002 0.000 0.328 231 I C 1.306 177.490 176.117 0.111 0.000 1.290 231 I CA -0.253 61.126 61.300 0.132 0.000 1.163 231 I CB -0.696 37.365 38.000 0.101 0.000 1.024 231 I HN 0.007 nan 8.210 nan 0.000 0.413 232 H N 4.243 123.337 119.070 0.040 0.000 2.948 232 H HA 0.077 4.634 4.556 0.002 0.000 0.351 232 H C -1.734 173.584 175.328 -0.017 0.000 1.079 232 H CA -0.697 55.356 56.048 0.009 0.000 1.407 232 H CB 1.368 31.148 29.762 0.031 0.000 1.373 232 H HN -0.005 nan 8.280 nan 0.000 0.605 233 P HA -0.092 nan 4.420 nan 0.000 0.220 233 P C 0.645 178.006 177.300 0.101 0.000 1.148 233 P CA 1.235 64.307 63.100 -0.046 0.000 0.803 233 P CB 0.400 31.958 31.700 -0.236 0.000 0.782 234 D N -1.436 119.170 120.400 0.343 0.000 2.367 234 D HA 0.015 4.656 4.640 0.002 0.000 0.207 234 D C 0.474 176.815 176.300 0.069 0.000 1.034 234 D CA 0.051 54.100 54.000 0.081 0.000 0.861 234 D CB 0.096 40.820 40.800 -0.127 0.000 0.943 234 D HN -0.047 nan 8.370 nan 0.000 0.515 235 V N 3.476 123.454 119.914 0.106 0.000 2.780 235 V HA -0.135 3.986 4.120 0.002 0.000 0.301 235 V C 0.153 176.262 176.094 0.025 0.000 1.168 235 V CA 0.391 62.724 62.300 0.055 0.000 1.305 235 V CB 0.301 32.184 31.823 0.100 0.000 0.858 235 V HN 0.188 nan 8.190 nan 0.000 0.502 236 D N 5.071 125.448 120.400 -0.039 0.000 2.255 236 D HA 0.126 4.767 4.640 0.002 0.000 0.249 236 D C 0.666 176.930 176.300 -0.060 0.000 1.078 236 D CA -0.515 53.427 54.000 -0.097 0.000 0.896 236 D CB 1.380 42.049 40.800 -0.217 0.000 1.194 236 D HN 0.674 nan 8.370 nan 0.000 0.429 237 E N 0.630 120.811 120.200 -0.030 0.000 2.130 237 E HA -0.255 4.096 4.350 0.002 0.000 0.196 237 E C 1.385 178.004 176.600 0.032 0.000 0.998 237 E CA 1.355 57.812 56.400 0.095 0.000 0.806 237 E CB -0.129 29.690 29.700 0.199 0.000 0.738 237 E HN 0.539 nan 8.360 nan 0.000 0.459 238 H N 0.099 118.968 119.070 -0.336 0.000 2.319 238 H HA -0.044 4.514 4.556 0.003 0.000 0.299 238 H C 2.414 177.647 175.328 -0.158 0.000 1.092 238 H CA 1.370 57.050 56.048 -0.614 0.000 1.302 238 H CB -0.486 28.690 29.762 -0.976 0.000 1.373 238 H HN 0.013 nan 8.280 nan 0.000 0.497 239 S N 0.086 115.792 115.700 0.010 0.000 2.368 239 S HA -0.056 4.416 4.470 0.002 0.000 0.225 239 S C 1.337 175.995 174.600 0.096 0.000 1.030 239 S CA 0.646 58.889 58.200 0.070 0.000 0.999 239 S CB -0.178 62.997 63.200 -0.042 0.000 0.844 239 S HN 0.031 nan 8.310 nan 0.000 0.459 243 Y N 2.409 122.755 120.300 0.078 0.000 2.184 243 Y HA 0.193 4.745 4.550 0.003 0.000 0.290 243 Y C 1.773 177.745 175.900 0.120 0.000 1.129 243 Y CA 1.126 59.292 58.100 0.110 0.000 1.144 243 Y CB -0.300 38.212 38.460 0.086 0.000 0.995 243 Y HN 0.146 nan 8.280 nan 0.000 0.513 244 L N 0.570 121.709 121.223 -0.140 0.000 2.376 244 L HA -0.091 4.250 4.340 0.002 0.000 0.219 244 L C 2.469 179.262 176.870 -0.128 0.000 1.133 244 L CA 1.774 56.492 54.840 -0.203 0.000 0.816 244 L CB -1.216 40.680 42.059 -0.272 0.000 0.933 244 L HN 0.482 nan 8.230 nan 0.000 0.449 245 S N -2.241 113.387 115.700 -0.119 0.000 2.603 245 S HA -0.113 4.358 4.470 0.002 0.000 0.229 245 S C 1.545 176.061 174.600 -0.139 0.000 0.972 245 S CA 0.328 58.467 58.200 -0.102 0.000 0.935 245 S CB -0.260 62.935 63.200 -0.008 0.000 0.769 245 S HN 0.561 nan 8.310 nan 0.000 0.536 246 Q N -0.747 118.955 119.800 -0.163 0.000 2.408 246 Q HA 0.270 4.611 4.340 0.002 0.000 0.205 246 Q C 0.764 176.519 176.000 -0.408 0.000 0.919 246 Q CA 0.321 55.978 55.803 -0.243 0.000 0.932 246 Q CB -0.110 28.463 28.738 -0.275 0.000 1.058 246 Q HN 0.609 nan 8.270 nan 0.000 0.517 247 F N 0.696 120.348 119.950 -0.497 0.000 2.206 247 F HA -0.001 4.528 4.527 0.002 0.000 0.298 247 F C -0.738 174.620 175.800 -0.736 0.000 1.090 247 F CA 0.333 58.056 58.000 -0.462 0.000 1.323 247 F CB -1.215 37.634 39.000 -0.251 0.000 1.028 247 F HN 0.062 nan 8.300 nan 0.000 0.492 248 P HA -0.187 nan 4.420 nan 0.000 0.216 248 P C 1.012 177.913 177.300 -0.665 0.000 1.150 248 P CA 1.642 63.749 63.100 -1.654 0.000 0.843 248 P CB 0.012 29.881 31.700 -3.051 0.000 0.787 249 K N -1.398 118.730 120.400 -0.454 0.000 2.387 249 K HA 0.303 4.624 4.320 0.002 0.000 0.198 249 K C 0.754 177.270 176.600 -0.141 0.000 1.022 249 K CA -0.120 56.060 56.287 -0.178 0.000 1.128 249 K CB 0.126 32.577 32.500 -0.082 0.000 0.853 249 K HN 0.053 nan 8.250 nan 0.000 0.523 250 A N 1.831 124.540 122.820 -0.185 0.000 2.407 250 A HA 0.299 4.621 4.320 0.002 0.000 0.248 250 A C -0.252 177.303 177.584 -0.048 0.000 1.082 250 A CA 0.159 52.103 52.037 -0.153 0.000 0.785 250 A CB 0.315 19.166 19.000 -0.249 0.000 1.020 250 A HN 0.147 nan 8.150 nan 0.000 0.489 251 K N 1.342 121.724 120.400 -0.031 0.000 2.468 251 K HA 0.399 4.720 4.320 0.002 0.000 0.252 251 K C -1.070 175.556 176.600 0.042 0.000 0.932 251 K CA -0.588 55.710 56.287 0.017 0.000 0.794 251 K CB 2.263 34.771 32.500 0.014 0.000 1.241 251 K HN 0.657 nan 8.250 nan 0.000 0.428 252 L N 3.645 124.911 121.223 0.072 0.000 2.540 252 L HA 0.035 4.376 4.340 0.002 0.000 0.276 252 L C 0.112 177.052 176.870 0.117 0.000 1.212 252 L CA 0.397 55.302 54.840 0.108 0.000 0.893 252 L CB 0.280 42.396 42.059 0.095 0.000 1.138 252 L HN 0.451 nan 8.230 nan 0.000 0.491 253 K N 5.655 126.168 120.400 0.188 0.000 2.102 253 K HA 0.463 4.785 4.320 0.002 0.000 0.244 253 K C -2.200 174.517 176.600 0.195 0.000 1.021 253 K CA -1.515 54.893 56.287 0.201 0.000 0.913 253 K CB 0.163 32.836 32.500 0.289 0.000 1.062 253 K HN 0.434 nan 8.250 nan 0.000 0.485 254 P HA 0.167 nan 4.420 nan 0.000 0.284 254 P C 0.194 177.565 177.300 0.119 0.000 1.258 254 P CA -0.147 63.016 63.100 0.106 0.000 0.824 254 P CB 0.765 32.513 31.700 0.080 0.000 1.038 255 G N 0.942 109.743 108.800 0.003 0.000 2.147 255 G HA2 -0.120 3.842 3.960 0.002 0.000 0.244 255 G HA3 -0.120 3.842 3.960 0.002 0.000 0.244 255 G C 0.375 175.021 174.900 -0.424 0.000 1.005 255 G CA 0.011 45.058 45.100 -0.088 0.000 0.713 255 G HN 0.868 nan 8.290 nan 0.000 0.515 256 A N 1.157 123.682 122.820 -0.492 0.000 2.451 256 A HA 0.612 4.933 4.320 0.002 0.000 0.266 256 A C -0.982 176.149 177.584 -0.756 0.000 1.119 256 A CA -0.648 50.765 52.037 -1.040 0.000 0.786 256 A CB 0.296 19.023 19.000 -0.455 0.000 1.061 256 A HN 0.334 nan 8.150 nan 0.000 0.503 257 P HA 0.236 nan 4.420 nan 0.000 0.273 257 P C -0.988 176.154 177.300 -0.264 0.000 1.319 257 P CA 0.412 63.262 63.100 -0.415 0.000 0.885 257 P CB 0.220 31.734 31.700 -0.310 0.000 1.015 258 L N 3.621 124.743 121.223 -0.168 0.000 2.322 258 L HA 0.533 4.874 4.340 0.002 0.000 0.281 258 L C 0.617 177.464 176.870 -0.037 0.000 1.014 258 L CA -0.640 54.151 54.840 -0.081 0.000 0.815 258 L CB 2.164 44.185 42.059 -0.064 0.000 1.247 258 L HN 0.266 nan 8.230 nan 0.000 0.421 259 K N 3.713 124.112 120.400 -0.002 0.000 2.324 259 K HA 0.591 4.913 4.320 0.002 0.000 0.253 259 K C -2.598 174.014 176.600 0.019 0.000 0.932 259 K CA -1.527 54.766 56.287 0.010 0.000 0.799 259 K CB 2.657 35.173 32.500 0.026 0.000 1.154 259 K HN 0.191 nan 8.250 nan 0.000 0.425 260 P HA 0.126 nan 4.420 nan 0.000 0.318 260 P C -0.639 176.666 177.300 0.007 0.000 1.309 260 P CA -0.600 62.506 63.100 0.010 0.000 0.736 260 P CB 0.355 32.057 31.700 0.003 0.000 1.440 261 K N 0.000 120.397 120.400 -0.005 0.000 2.780 261 K HA 0.000 4.321 4.320 0.002 0.000 0.191 261 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 261 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543