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 1hi6_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 2 D N -0.167 120.142 120.400 -0.152 0.000 2.085 2 D HA 0.380 5.020 4.640 -0.000 0.000 0.147 2 D C -1.058 174.892 176.300 -0.583 0.000 1.121 2 D CA -0.414 53.379 54.000 -0.345 0.000 0.941 2 D CB 0.396 40.894 40.800 -0.503 0.000 2.846 2 D HN 0.440 nan 8.370 nan 0.000 0.517 3 Q N 1.207 120.805 119.800 -0.337 0.000 2.578 3 Q HA 0.604 4.944 4.340 -0.000 0.000 0.284 3 Q C -2.170 173.784 176.000 -0.077 0.000 0.960 3 Q CA -1.075 54.575 55.803 -0.254 0.000 0.809 3 Q CB 1.722 30.365 28.738 -0.159 0.000 1.462 3 Q HN 0.405 nan 8.270 nan 0.000 0.392 4 L N 2.420 123.617 121.223 -0.043 0.000 2.376 4 L HA 0.509 4.848 4.340 -0.000 0.000 0.275 4 L C -1.086 175.779 176.870 -0.008 0.000 0.987 4 L CA 0.028 54.865 54.840 -0.005 0.000 0.828 4 L CB 1.833 43.897 42.059 0.009 0.000 1.249 4 L HN 0.678 nan 8.230 nan 0.000 0.409 5 Q N 2.938 122.722 119.800 -0.026 0.000 2.325 5 Q HA 0.541 4.881 4.340 -0.000 0.000 0.270 5 Q C -0.967 175.030 176.000 -0.006 0.000 1.020 5 Q CA -0.545 55.252 55.803 -0.010 0.000 0.785 5 Q CB 2.733 31.456 28.738 -0.025 0.000 1.259 5 Q HN 0.533 nan 8.270 nan 0.000 0.452 6 Q N 0.521 120.339 119.800 0.029 0.000 2.193 6 Q HA 0.446 4.786 4.340 -0.000 0.000 0.246 6 Q C -0.203 175.835 176.000 0.063 0.000 0.959 6 Q CA -0.644 55.194 55.803 0.058 0.000 0.904 6 Q CB 1.601 30.398 28.738 0.098 0.000 1.238 6 Q HN 0.687 nan 8.270 nan 0.000 0.469 7 S N -0.363 115.390 115.700 0.088 0.000 2.624 7 S HA 0.456 4.926 4.470 -0.000 0.000 0.263 7 S C 0.492 175.136 174.600 0.072 0.000 1.287 7 S CA -0.626 57.619 58.200 0.075 0.000 0.990 7 S CB 0.636 63.890 63.200 0.090 0.000 0.950 7 S HN 0.710 nan 8.310 nan 0.000 0.561 8 G N -0.206 108.628 108.800 0.056 0.000 2.667 8 G HA2 0.483 4.443 3.960 -0.000 0.000 0.250 8 G HA3 0.483 4.443 3.960 -0.000 0.000 0.250 8 G C 0.291 175.224 174.900 0.054 0.000 1.212 8 G CA -0.470 44.659 45.100 0.048 0.000 0.874 8 G HN 1.230 nan 8.290 nan 0.000 0.561 9 A N 0.046 122.893 122.820 0.045 0.000 2.555 9 A HA 0.390 4.710 4.320 -0.000 0.000 0.233 9 A C 0.403 178.019 177.584 0.053 0.000 1.060 9 A CA 0.416 52.483 52.037 0.049 0.000 0.759 9 A CB 0.151 19.170 19.000 0.031 0.000 0.995 9 A HN 0.569 nan 8.150 nan 0.000 0.506 10 E N 0.525 120.765 120.200 0.067 0.000 2.210 10 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 10 E C -1.588 175.061 176.600 0.082 0.000 0.883 10 E CA -0.750 55.689 56.400 0.066 0.000 0.761 10 E CB 2.008 31.743 29.700 0.058 0.000 1.156 10 E HN 0.468 nan 8.360 nan 0.000 0.412 11 L N 4.192 125.466 121.223 0.085 0.000 2.337 11 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 11 L C -0.902 176.030 176.870 0.103 0.000 1.018 11 L CA -0.795 54.117 54.840 0.120 0.000 0.876 11 L CB 0.918 43.062 42.059 0.142 0.000 1.236 11 L HN 0.306 nan 8.230 nan 0.000 0.436 12 V N 2.283 122.254 119.914 0.094 0.000 2.881 12 V HA 0.757 4.877 4.120 -0.000 0.000 0.316 12 V C 0.007 176.137 176.094 0.061 0.000 1.070 12 V CA -0.935 61.404 62.300 0.065 0.000 0.976 12 V CB 1.675 33.523 31.823 0.043 0.000 1.038 12 V HN 0.618 nan 8.190 nan 0.000 0.446 13 R N 2.235 122.758 120.500 0.038 0.000 2.457 13 R HA 0.520 4.860 4.340 -0.000 0.000 0.284 13 R C -2.636 173.673 176.300 0.014 0.000 1.024 13 R CA -2.553 53.561 56.100 0.022 0.000 1.025 13 R CB 0.261 30.568 30.300 0.011 0.000 1.063 13 R HN 0.612 nan 8.270 nan 0.000 0.493 14 P HA -0.006 nan 4.420 nan 0.000 0.265 14 P C 0.608 177.906 177.300 -0.003 0.000 1.193 14 P CA 0.604 63.705 63.100 0.003 0.000 0.765 14 P CB 0.514 32.211 31.700 -0.005 0.000 0.823 15 G N 1.131 109.929 108.800 -0.004 0.000 2.217 15 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 15 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 15 G C 0.396 175.289 174.900 -0.010 0.000 0.990 15 G CA 0.207 45.302 45.100 -0.010 0.000 0.627 15 G HN 0.886 nan 8.290 nan 0.000 0.522 16 A N -0.389 122.427 122.820 -0.006 0.000 2.274 16 A HA 0.922 5.242 4.320 -0.000 0.000 0.297 16 A C 0.596 178.172 177.584 -0.014 0.000 1.191 16 A CA 0.804 52.836 52.037 -0.008 0.000 0.889 16 A CB 0.973 19.972 19.000 -0.001 0.000 1.294 16 A HN 1.036 nan 8.150 nan 0.000 0.506 17 S N -2.386 113.302 115.700 -0.019 0.000 2.671 17 S HA 0.732 5.202 4.470 -0.000 0.000 0.299 17 S C -1.173 173.407 174.600 -0.034 0.000 1.116 17 S CA -0.416 57.764 58.200 -0.032 0.000 0.912 17 S CB 1.730 64.906 63.200 -0.040 0.000 1.130 17 S HN 1.350 nan 8.310 nan 0.000 0.501 18 V N 1.282 121.163 119.914 -0.054 0.000 3.077 18 V HA 0.656 4.776 4.120 -0.000 0.000 0.299 18 V C -1.868 174.176 176.094 -0.084 0.000 1.276 18 V CA -0.663 61.605 62.300 -0.054 0.000 0.993 18 V CB 2.227 34.021 31.823 -0.048 0.000 1.076 18 V HN 0.831 nan 8.190 nan 0.000 0.434 19 K N 5.470 125.836 120.400 -0.057 0.000 2.502 19 K HA 0.686 5.006 4.320 -0.000 0.000 0.254 19 K C -1.527 175.073 176.600 -0.001 0.000 0.947 19 K CA -0.614 55.642 56.287 -0.052 0.000 0.834 19 K CB 1.440 33.926 32.500 -0.023 0.000 1.112 19 K HN 0.705 nan 8.250 nan 0.000 0.427 20 L N 2.713 123.890 121.223 -0.076 0.000 2.360 20 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 20 L C 0.081 177.030 176.870 0.133 0.000 1.057 20 L CA -0.808 54.037 54.840 0.007 0.000 0.803 20 L CB 1.749 43.769 42.059 -0.065 0.000 1.207 20 L HN 0.735 nan 8.230 nan 0.000 0.445 21 S N 0.147 115.976 115.700 0.215 0.000 2.568 21 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 21 S C -0.897 173.800 174.600 0.162 0.000 1.089 21 S CA -0.824 57.423 58.200 0.079 0.000 0.945 21 S CB 1.977 65.103 63.200 -0.123 0.000 1.077 21 S HN 0.716 nan 8.310 nan 0.000 0.485 22 c N 2.773 121.380 118.600 0.013 0.000 2.547 22 c HA 0.706 5.276 4.570 -0.000 0.000 0.327 22 c C -0.588 173.427 174.090 -0.125 0.000 1.076 22 c CA -0.569 55.728 56.329 -0.054 0.000 1.390 22 c CB -0.184 42.211 42.510 -0.192 0.000 1.918 22 c HN 1.037 nan 8.230 nan 0.000 0.438 23 K N 4.327 124.650 120.400 -0.128 0.000 2.297 23 K HA 0.679 4.999 4.320 -0.000 0.000 0.286 23 K C -0.083 176.435 176.600 -0.137 0.000 1.053 23 K CA 0.184 56.369 56.287 -0.170 0.000 0.940 23 K CB 0.947 33.365 32.500 -0.137 0.000 1.019 23 K HN 0.836 nan 8.250 nan 0.000 0.475 24 A N 5.524 128.223 122.820 -0.203 0.000 2.305 24 A HA 0.714 5.034 4.320 -0.000 0.000 0.322 24 A C -1.046 176.363 177.584 -0.292 0.000 1.187 24 A CA -0.747 51.195 52.037 -0.159 0.000 0.825 24 A CB 0.289 19.262 19.000 -0.046 0.000 1.164 24 A HN 0.699 nan 8.150 nan 0.000 0.498 25 L N 1.075 122.162 121.223 -0.227 0.000 2.376 25 L HA 0.676 5.016 4.340 -0.000 0.000 0.258 25 L C 1.158 177.930 176.870 -0.163 0.000 1.013 25 L CA -0.168 54.545 54.840 -0.211 0.000 0.822 25 L CB 2.180 44.157 42.059 -0.137 0.000 1.388 25 L HN 1.222 nan 8.230 nan 0.000 0.413 26 G N 1.104 109.826 108.800 -0.130 0.000 2.184 26 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 26 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 26 G C -0.474 174.462 174.900 0.059 0.000 0.975 26 G CA 0.946 46.020 45.100 -0.043 0.000 0.642 26 G HN 0.948 nan 8.290 nan 0.000 0.536 27 Y N -2.311 117.970 120.300 -0.031 0.000 2.656 27 Y HA 0.691 5.241 4.550 -0.000 0.000 0.334 27 Y C -0.266 175.701 175.900 0.112 0.000 1.179 27 Y CA -2.457 55.657 58.100 0.023 0.000 1.050 27 Y CB 0.620 39.043 38.460 -0.061 0.000 1.308 27 Y HN 0.120 nan 8.280 nan 0.000 0.456 28 I N 4.198 124.973 120.570 0.342 0.000 2.460 28 I HA -0.027 4.143 4.170 -0.000 0.000 0.297 28 I C 0.927 177.277 176.117 0.390 0.000 1.139 28 I CA 0.349 61.816 61.300 0.278 0.000 1.340 28 I CB -0.165 37.996 38.000 0.269 0.000 1.444 28 I HN 0.760 nan 8.210 nan 0.000 0.557 29 F N 5.337 125.244 119.950 -0.071 0.000 2.111 29 F HA -0.321 4.206 4.527 -0.000 0.000 0.300 29 F C 2.577 178.448 175.800 0.120 0.000 1.088 29 F CA 2.365 60.343 58.000 -0.037 0.000 1.243 29 F CB -0.266 38.650 39.000 -0.139 0.000 0.996 29 F HN 0.550 nan 8.300 nan 0.000 0.483 30 T N -3.174 111.456 114.554 0.125 0.000 3.252 30 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 30 T C 1.009 175.727 174.700 0.029 0.000 1.123 30 T CA 0.671 62.779 62.100 0.013 0.000 1.006 30 T CB -0.310 68.630 68.868 0.119 0.000 0.992 30 T HN 0.232 nan 8.240 nan 0.000 0.547 31 D N -0.298 120.123 120.400 0.036 0.000 2.454 31 D HA 0.186 4.826 4.640 -0.000 0.000 0.214 31 D C -0.548 175.496 176.300 -0.426 0.000 1.088 31 D CA 0.249 54.174 54.000 -0.124 0.000 0.855 31 D CB 0.493 41.203 40.800 -0.150 0.000 1.025 31 D HN 0.458 nan 8.370 nan 0.000 0.502 32 Y N 1.132 121.318 120.300 -0.191 0.000 2.536 32 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 32 Y C 0.528 176.192 175.900 -0.393 0.000 1.000 32 Y CA -1.161 56.799 58.100 -0.234 0.000 1.051 32 Y CB 1.169 39.527 38.460 -0.170 0.000 1.259 32 Y HN -0.326 nan 8.280 nan 0.000 0.468 33 E N 2.284 122.407 120.200 -0.127 0.000 2.373 33 E HA 0.427 4.777 4.350 -0.000 0.000 0.263 33 E C -1.007 175.539 176.600 -0.090 0.000 1.073 33 E CA -0.281 56.024 56.400 -0.158 0.000 0.894 33 E CB 1.244 30.959 29.700 0.025 0.000 1.008 33 E HN 0.430 nan 8.360 nan 0.000 0.420 34 I N 2.264 122.720 120.570 -0.189 0.000 2.418 34 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 34 I C -0.281 175.695 176.117 -0.236 0.000 1.008 34 I CA -0.518 60.690 61.300 -0.154 0.000 1.104 34 I CB 1.045 38.972 38.000 -0.122 0.000 1.264 34 I HN 0.408 nan 8.210 nan 0.000 0.438 35 H N 4.171 123.151 119.070 -0.150 0.000 2.573 35 H HA 0.331 4.887 4.556 -0.000 0.000 0.351 35 H C -1.498 173.722 175.328 -0.181 0.000 1.163 35 H CA -0.472 55.575 56.048 -0.003 0.000 1.205 35 H CB 2.141 31.998 29.762 0.159 0.000 1.605 35 H HN 0.448 nan 8.280 nan 0.000 0.525 36 W N 1.218 122.550 121.300 0.054 0.000 2.529 36 W HA 0.464 5.124 4.660 -0.000 0.000 0.321 36 W C -0.719 175.827 176.519 0.045 0.000 1.047 36 W CA -0.451 56.910 57.345 0.027 0.000 1.216 36 W CB 1.487 30.913 29.460 -0.057 0.000 1.357 36 W HN 0.127 nan 8.180 nan 0.000 0.489 37 V N 3.321 123.465 119.914 0.383 0.000 2.604 37 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 37 V C -0.330 175.982 176.094 0.363 0.000 1.043 37 V CA -1.554 60.972 62.300 0.377 0.000 0.888 37 V CB 1.737 33.877 31.823 0.529 0.000 0.995 37 V HN 0.429 nan 8.190 nan 0.000 0.429 38 K N 3.626 124.146 120.400 0.201 0.000 2.164 38 K HA 0.660 4.980 4.320 -0.000 0.000 0.258 38 K C -0.831 175.810 176.600 0.067 0.000 0.951 38 K CA -0.549 55.742 56.287 0.007 0.000 0.844 38 K CB 1.667 34.157 32.500 -0.016 0.000 1.099 38 K HN 0.773 nan 8.250 nan 0.000 0.435 39 Q N 2.521 122.299 119.800 -0.037 0.000 2.285 39 Q HA 0.316 4.656 4.340 -0.000 0.000 0.269 39 Q C -1.721 174.279 176.000 0.001 0.000 1.030 39 Q CA -0.624 55.216 55.803 0.062 0.000 0.788 39 Q CB 2.021 30.867 28.738 0.180 0.000 1.266 39 Q HN 0.839 nan 8.270 nan 0.000 0.438 40 T N 0.696 115.288 114.554 0.065 0.000 2.903 40 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 40 T C -2.362 172.397 174.700 0.098 0.000 1.093 40 T CA -1.702 60.443 62.100 0.075 0.000 1.002 40 T CB 1.571 70.510 68.868 0.119 0.000 1.127 40 T HN 0.287 nan 8.240 nan 0.000 0.488 41 P HA -0.108 nan 4.420 nan 0.000 0.214 41 P C 1.736 179.073 177.300 0.060 0.000 1.163 41 P CA 0.678 63.819 63.100 0.067 0.000 0.889 41 P CB -0.081 31.659 31.700 0.065 0.000 0.790 42 V N -1.161 118.800 119.914 0.080 0.000 2.307 42 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 42 V C 1.826 177.854 176.094 -0.110 0.000 1.045 42 V CA 2.072 64.372 62.300 0.000 0.000 1.024 42 V CB -1.354 30.490 31.823 0.036 0.000 0.651 42 V HN 0.206 nan 8.190 nan 0.000 0.449 43 H N -0.674 118.429 119.070 0.055 0.000 2.551 43 H HA 0.474 5.030 4.556 -0.000 0.000 0.271 43 H C 1.313 176.687 175.328 0.077 0.000 0.984 43 H CA 0.298 56.387 56.048 0.069 0.000 1.164 43 H CB 0.016 29.829 29.762 0.086 0.000 1.437 43 H HN 0.505 nan 8.280 nan 0.000 0.550 44 G N 0.729 109.619 108.800 0.150 0.000 2.552 44 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 44 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 44 G C -0.652 174.338 174.900 0.149 0.000 1.234 44 G CA -0.409 44.762 45.100 0.119 0.000 0.944 44 G HN 0.139 nan 8.290 nan 0.000 0.568 45 L N 1.692 123.001 121.223 0.143 0.000 2.349 45 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 45 L C 0.711 177.712 176.870 0.219 0.000 1.115 45 L CA 0.429 55.378 54.840 0.181 0.000 0.820 45 L CB 0.799 42.959 42.059 0.168 0.000 1.135 45 L HN 0.699 nan 8.230 nan 0.000 0.445 46 E N 2.739 123.087 120.200 0.247 0.000 2.274 46 E HA 0.082 4.431 4.350 -0.000 0.000 0.269 46 E C -1.475 175.295 176.600 0.283 0.000 0.891 46 E CA -0.686 55.884 56.400 0.282 0.000 0.784 46 E CB 1.796 31.679 29.700 0.304 0.000 1.225 46 E HN 0.481 nan 8.360 nan 0.000 0.412 47 W N 5.705 127.089 121.300 0.140 0.000 2.303 47 W HA 0.184 4.844 4.660 -0.000 0.000 0.318 47 W C -0.148 176.400 176.519 0.048 0.000 1.362 47 W CA 0.083 57.493 57.345 0.108 0.000 1.234 47 W CB 0.327 29.847 29.460 0.100 0.000 1.248 47 W HN 0.665 nan 8.180 nan 0.000 0.546 48 I N 4.869 125.038 120.570 -0.668 0.000 2.429 48 I HA 0.307 4.477 4.170 -0.000 0.000 0.247 48 I C 1.490 176.881 176.117 -1.210 0.000 1.099 48 I CA 1.045 61.773 61.300 -0.955 0.000 1.422 48 I CB -0.466 37.057 38.000 -0.795 0.000 1.112 48 I HN 0.605 nan 8.210 nan 0.000 0.430 49 G N -0.629 107.311 108.800 -1.435 0.000 2.313 49 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 49 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 49 G C -1.404 173.344 174.900 -0.254 0.000 1.356 49 G CA -0.092 44.311 45.100 -1.162 0.000 0.833 49 G HN 0.323 nan 8.290 nan 0.000 0.552 50 G N -1.237 107.474 108.800 -0.147 0.000 2.694 50 G HA2 0.768 4.728 3.960 -0.000 0.000 0.290 50 G HA3 0.768 4.728 3.960 -0.000 0.000 0.290 50 G C -1.662 173.052 174.900 -0.309 0.000 1.386 50 G CA -0.590 44.264 45.100 -0.409 0.000 0.872 50 G HN 1.182 nan 8.290 nan 0.000 0.475 51 I N 0.131 120.538 120.570 -0.271 0.000 2.752 51 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 51 I C -1.718 174.336 176.117 -0.105 0.000 1.219 51 I CA -0.745 60.484 61.300 -0.118 0.000 1.030 51 I CB 2.348 40.327 38.000 -0.035 0.000 1.259 51 I HN 0.596 nan 8.210 nan 0.000 0.423 52 H N 8.445 127.454 119.070 -0.101 0.000 2.623 52 H HA 0.434 4.990 4.556 -0.000 0.000 0.299 52 H C -2.186 173.073 175.328 -0.115 0.000 1.052 52 H CA -1.928 54.056 56.048 -0.106 0.000 1.231 52 H CB 1.817 31.540 29.762 -0.065 0.000 1.389 52 H HN 0.289 nan 8.280 nan 0.000 0.469 53 P HA -0.086 nan 4.420 nan 0.000 0.218 53 P C 1.472 178.816 177.300 0.075 0.000 1.148 53 P CA 1.461 64.464 63.100 -0.163 0.000 0.822 53 P CB 0.189 31.430 31.700 -0.766 0.000 0.784 54 G N -0.408 108.555 108.800 0.272 0.000 2.408 54 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 54 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 54 G C 1.430 176.414 174.900 0.140 0.000 1.150 54 G CA 1.188 46.452 45.100 0.274 0.000 0.776 54 G HN 0.447 nan 8.290 nan 0.000 0.542 55 S N -1.962 113.806 115.700 0.113 0.000 2.603 55 S HA 0.325 4.795 4.470 -0.000 0.000 0.232 55 S C 1.194 175.811 174.600 0.029 0.000 1.016 55 S CA 0.965 59.145 58.200 -0.034 0.000 0.976 55 S CB 0.340 63.411 63.200 -0.215 0.000 0.921 55 S HN 0.328 nan 8.310 nan 0.000 0.516 56 S N 0.142 115.895 115.700 0.087 0.000 3.146 56 S HA -0.122 4.348 4.470 -0.000 0.000 0.285 56 S C 0.802 175.443 174.600 0.068 0.000 1.293 56 S CA 0.721 58.968 58.200 0.078 0.000 1.137 56 S CB -1.989 61.251 63.200 0.066 0.000 1.357 56 S HN 1.201 nan 8.310 nan 0.000 0.678 57 G N 1.485 110.324 108.800 0.064 0.000 2.442 57 G HA2 0.475 4.435 3.960 -0.000 0.000 0.249 57 G HA3 0.475 4.435 3.960 -0.000 0.000 0.249 57 G C 0.057 174.990 174.900 0.056 0.000 1.263 57 G CA 0.595 45.728 45.100 0.056 0.000 0.846 57 G HN 0.776 nan 8.290 nan 0.000 0.555 58 T N -1.923 112.662 114.554 0.053 0.000 2.883 58 T HA 0.795 5.145 4.350 -0.000 0.000 0.296 58 T C -0.606 174.114 174.700 0.033 0.000 1.117 58 T CA -0.366 61.724 62.100 -0.018 0.000 1.006 58 T CB 2.240 71.082 68.868 -0.043 0.000 1.191 58 T HN 1.685 nan 8.240 nan 0.000 0.508 59 A N 1.251 124.037 122.820 -0.057 0.000 2.459 59 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 59 A C -1.899 175.688 177.584 0.006 0.000 1.039 59 A CA -0.876 51.260 52.037 0.165 0.000 0.698 59 A CB 0.951 20.151 19.000 0.332 0.000 1.261 59 A HN 0.764 nan 8.150 nan 0.000 0.405 60 Y N 0.988 121.364 120.300 0.127 0.000 2.549 60 Y HA 0.504 5.054 4.550 -0.000 0.000 0.339 60 Y C 0.585 176.457 175.900 -0.046 0.000 1.053 60 Y CA -1.075 56.962 58.100 -0.105 0.000 1.105 60 Y CB 1.395 39.833 38.460 -0.037 0.000 1.258 60 Y HN 0.710 nan 8.280 nan 0.000 0.478 61 N N 2.052 120.694 118.700 -0.096 0.000 2.442 61 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 61 N C 0.957 176.637 175.510 0.284 0.000 1.138 61 N CA 0.303 53.477 53.050 0.206 0.000 0.956 61 N CB 1.110 39.720 38.487 0.205 0.000 1.067 61 N HN 0.892 nan 8.380 nan 0.000 0.474 62 Q N 3.650 123.604 119.800 0.256 0.000 2.197 62 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 62 Q C 1.142 177.198 176.000 0.094 0.000 0.993 62 Q CA 1.716 57.614 55.803 0.158 0.000 0.883 62 Q CB 0.068 28.886 28.738 0.134 0.000 0.916 62 Q HN 0.681 nan 8.270 nan 0.000 0.418 63 K N -0.946 119.517 120.400 0.106 0.000 2.360 63 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 63 K C 0.773 177.177 176.600 -0.327 0.000 1.046 63 K CA 1.027 57.264 56.287 -0.084 0.000 0.945 63 K CB 0.076 32.538 32.500 -0.063 0.000 0.750 63 K HN 0.196 nan 8.250 nan 0.000 0.464 64 F N 0.395 120.351 119.950 0.010 0.000 2.706 64 F HA 0.232 4.759 4.527 -0.000 0.000 0.313 64 F C 0.336 176.090 175.800 -0.077 0.000 1.096 64 F CA -0.491 57.501 58.000 -0.014 0.000 1.219 64 F CB 0.532 39.536 39.000 0.007 0.000 1.051 64 F HN -0.334 nan 8.300 nan 0.000 0.568 65 K N 1.299 121.715 120.400 0.027 0.000 2.395 65 K HA 0.242 4.562 4.320 -0.000 0.000 0.283 65 K C 1.083 177.594 176.600 -0.147 0.000 1.068 65 K CA 0.936 57.130 56.287 -0.155 0.000 1.039 65 K CB -0.056 32.391 32.500 -0.087 0.000 0.924 65 K HN 0.482 nan 8.250 nan 0.000 0.468 66 G N 3.047 111.728 108.800 -0.198 0.000 2.201 66 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.212 66 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.212 66 G C 0.914 175.758 174.900 -0.093 0.000 0.994 66 G CA 0.152 45.172 45.100 -0.134 0.000 0.644 66 G HN 0.527 nan 8.290 nan 0.000 0.508 67 K N 0.056 120.419 120.400 -0.062 0.000 2.380 67 K HA 0.634 4.954 4.320 -0.000 0.000 0.200 67 K C 1.015 177.630 176.600 0.024 0.000 1.201 67 K CA 1.082 57.362 56.287 -0.013 0.000 0.916 67 K CB 0.604 33.103 32.500 -0.002 0.000 1.187 67 K HN 0.816 nan 8.250 nan 0.000 0.498 68 A N 1.192 124.057 122.820 0.075 0.000 2.330 68 A HA 0.604 4.924 4.320 -0.000 0.000 0.327 68 A C -0.892 176.736 177.584 0.073 0.000 1.155 68 A CA -0.289 51.786 52.037 0.063 0.000 0.803 68 A CB 1.139 20.207 19.000 0.113 0.000 1.208 68 A HN 0.079 nan 8.150 nan 0.000 0.477 69 T N 3.375 117.951 114.554 0.036 0.000 2.840 69 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 69 T C -0.525 174.214 174.700 0.065 0.000 0.991 69 T CA -0.174 61.985 62.100 0.099 0.000 0.964 69 T CB 0.487 69.355 68.868 0.000 0.000 0.954 69 T HN 0.470 nan 8.240 nan 0.000 0.438 70 L N 4.133 125.448 121.223 0.155 0.000 2.282 70 L HA 0.712 5.052 4.340 -0.000 0.000 0.288 70 L C 0.679 177.603 176.870 0.090 0.000 1.033 70 L CA -0.792 54.049 54.840 0.002 0.000 0.807 70 L CB 1.330 43.315 42.059 -0.124 0.000 1.209 70 L HN 0.724 nan 8.230 nan 0.000 0.423 71 T N -0.173 114.468 114.554 0.145 0.000 2.901 71 T HA 0.896 5.246 4.350 -0.000 0.000 0.293 71 T C -0.669 174.229 174.700 0.330 0.000 1.084 71 T CA -0.844 61.372 62.100 0.195 0.000 1.008 71 T CB 2.501 71.454 68.868 0.142 0.000 1.170 71 T HN 0.706 nan 8.240 nan 0.000 0.509 72 A N 0.615 123.626 122.820 0.318 0.000 2.515 72 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 72 A C -1.615 176.210 177.584 0.401 0.000 1.059 72 A CA -0.778 51.504 52.037 0.409 0.000 0.698 72 A CB 1.867 21.043 19.000 0.293 0.000 1.289 72 A HN 0.949 nan 8.150 nan 0.000 0.404 73 D N 0.910 121.583 120.400 0.456 0.000 2.462 73 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 73 D C 0.762 177.203 176.300 0.234 0.000 1.122 73 D CA -0.424 53.766 54.000 0.318 0.000 0.864 73 D CB 1.002 42.021 40.800 0.365 0.000 1.098 73 D HN 0.429 nan 8.370 nan 0.000 0.541 74 K N 1.031 121.576 120.400 0.243 0.000 2.063 74 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 74 K C 1.610 178.238 176.600 0.046 0.000 1.048 74 K CA 1.106 57.520 56.287 0.212 0.000 0.928 74 K CB -0.018 32.593 32.500 0.186 0.000 0.713 74 K HN 0.268 nan 8.250 nan 0.000 0.442 75 S N 0.726 116.446 115.700 0.034 0.000 2.447 75 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 75 S C 1.754 176.317 174.600 -0.062 0.000 1.006 75 S CA 1.455 59.651 58.200 -0.007 0.000 0.957 75 S CB -0.022 63.186 63.200 0.014 0.000 0.773 75 S HN 0.431 nan 8.310 nan 0.000 0.507 76 S N 0.243 115.888 115.700 -0.092 0.000 2.650 76 S HA 0.129 4.599 4.470 -0.000 0.000 0.240 76 S C 0.650 175.042 174.600 -0.346 0.000 1.007 76 S CA 0.447 58.560 58.200 -0.144 0.000 0.984 76 S CB -0.382 62.791 63.200 -0.046 0.000 0.910 76 S HN 0.516 nan 8.310 nan 0.000 0.509 77 T N -0.454 113.748 114.554 -0.586 0.000 3.708 77 T HA -0.190 4.160 4.350 -0.000 0.000 0.375 77 T C -0.074 173.835 174.700 -1.318 0.000 0.763 77 T CA 1.192 62.415 62.100 -1.462 0.000 1.915 77 T CB -2.910 65.352 68.868 -1.009 0.000 1.783 77 T HN 0.513 nan 8.240 nan 0.000 0.734 78 T N 1.338 115.441 114.554 -0.753 0.000 2.812 78 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 78 T C 0.284 174.862 174.700 -0.203 0.000 0.990 78 T CA -0.133 61.704 62.100 -0.438 0.000 0.960 78 T CB 1.748 70.327 68.868 -0.482 0.000 0.948 78 T HN 0.894 nan 8.240 nan 0.000 0.438 79 A N 3.164 125.979 122.820 -0.007 0.000 2.310 79 A HA 0.857 5.177 4.320 -0.000 0.000 0.299 79 A C -0.923 176.670 177.584 0.015 0.000 1.147 79 A CA -0.479 51.686 52.037 0.212 0.000 0.818 79 A CB 0.213 19.433 19.000 0.367 0.000 1.096 79 A HN 0.723 nan 8.150 nan 0.000 0.495 80 F N 0.605 120.736 119.950 0.301 0.000 2.546 80 F HA 0.665 5.192 4.527 -0.000 0.000 0.320 80 F C 0.138 175.787 175.800 -0.252 0.000 1.076 80 F CA -0.520 57.530 58.000 0.084 0.000 0.928 80 F CB 2.330 41.341 39.000 0.019 0.000 1.189 80 F HN 0.543 nan 8.300 nan 0.000 0.465 81 M N 3.161 122.491 119.600 -0.450 0.000 2.213 81 M HA 0.390 4.870 4.480 -0.000 0.000 0.286 81 M C -1.667 174.367 176.300 -0.445 0.000 1.008 81 M CA -0.281 54.550 55.300 -0.781 0.000 0.937 81 M CB 1.825 33.354 32.600 -1.785 0.000 1.600 81 M HN 0.801 nan 8.290 nan 0.000 0.450 82 E N 4.359 124.399 120.200 -0.267 0.000 2.179 82 E HA 0.545 4.895 4.350 -0.000 0.000 0.275 82 E C -1.924 174.574 176.600 -0.169 0.000 0.945 82 E CA -0.780 55.510 56.400 -0.184 0.000 0.792 82 E CB 1.457 31.090 29.700 -0.112 0.000 1.125 82 E HN 0.619 nan 8.360 nan 0.000 0.397 83 L N 3.264 124.391 121.223 -0.160 0.000 2.362 83 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 83 L C -0.178 176.649 176.870 -0.072 0.000 0.998 83 L CA -0.536 54.237 54.840 -0.112 0.000 0.820 83 L CB 1.336 43.303 42.059 -0.154 0.000 1.270 83 L HN 0.679 nan 8.230 nan 0.000 0.415 84 S N 0.132 115.805 115.700 -0.046 0.000 2.648 84 S HA 0.699 5.169 4.470 -0.000 0.000 0.305 84 S C -0.134 174.450 174.600 -0.028 0.000 1.094 84 S CA -0.510 57.666 58.200 -0.039 0.000 0.983 84 S CB 1.514 64.689 63.200 -0.043 0.000 1.101 84 S HN 0.545 nan 8.310 nan 0.000 0.514 85 S N 0.551 116.236 115.700 -0.025 0.000 3.310 85 S HA -0.114 4.356 4.470 -0.000 0.000 0.381 85 S C -0.025 174.568 174.600 -0.012 0.000 0.908 85 S CA 0.219 58.407 58.200 -0.020 0.000 1.333 85 S CB -1.909 61.275 63.200 -0.026 0.000 0.931 85 S HN 0.622 nan 8.310 nan 0.000 0.570 86 L N 1.846 123.067 121.223 -0.004 0.000 2.371 86 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 86 L C 1.065 177.944 176.870 0.015 0.000 1.124 86 L CA -0.224 54.624 54.840 0.012 0.000 0.816 86 L CB 0.961 43.032 42.059 0.020 0.000 1.129 86 L HN 0.605 nan 8.230 nan 0.000 0.448 87 T N -3.020 111.549 114.554 0.025 0.000 2.865 87 T HA 0.218 4.568 4.350 -0.000 0.000 0.294 87 T C 0.884 175.607 174.700 0.039 0.000 1.119 87 T CA -0.154 61.958 62.100 0.020 0.000 1.007 87 T CB 1.587 70.458 68.868 0.005 0.000 1.225 87 T HN 0.580 nan 8.240 nan 0.000 0.515 88 S N 0.102 115.821 115.700 0.032 0.000 2.440 88 S HA -0.155 4.315 4.470 -0.000 0.000 0.240 88 S C 1.396 176.028 174.600 0.054 0.000 1.014 88 S CA 0.949 59.177 58.200 0.046 0.000 0.980 88 S CB -0.692 62.526 63.200 0.029 0.000 0.775 88 S HN 0.732 nan 8.310 nan 0.000 0.499 89 E N 1.510 121.732 120.200 0.036 0.000 2.338 89 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 89 E C 0.653 177.288 176.600 0.058 0.000 1.007 89 E CA 0.729 57.142 56.400 0.021 0.000 0.849 89 E CB -0.271 29.418 29.700 -0.018 0.000 0.774 89 E HN 0.672 nan 8.360 nan 0.000 0.506 90 D N 0.088 120.549 120.400 0.103 0.000 2.349 90 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 90 D C -0.075 176.376 176.300 0.253 0.000 1.063 90 D CA 0.115 54.237 54.000 0.203 0.000 0.847 90 D CB 0.337 41.243 40.800 0.177 0.000 0.933 90 D HN -0.150 nan 8.370 nan 0.000 0.513 91 S N 0.840 116.636 115.700 0.161 0.000 2.488 91 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 91 S C 0.278 174.933 174.600 0.092 0.000 1.259 91 S CA -0.327 57.965 58.200 0.154 0.000 1.061 91 S CB 1.150 64.426 63.200 0.127 0.000 0.910 91 S HN 0.355 nan 8.310 nan 0.000 0.491 92 A N 3.186 126.033 122.820 0.045 0.000 2.483 92 A HA 0.623 4.943 4.320 -0.000 0.000 0.294 92 A C -1.422 176.007 177.584 -0.258 0.000 1.077 92 A CA -0.699 51.237 52.037 -0.168 0.000 0.633 92 A CB 0.547 19.317 19.000 -0.383 0.000 1.318 92 A HN 0.507 nan 8.150 nan 0.000 0.455 93 V N 0.822 120.537 119.914 -0.332 0.000 2.439 93 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 93 V C -1.206 174.558 176.094 -0.550 0.000 1.039 93 V CA -0.053 62.046 62.300 -0.335 0.000 0.913 93 V CB 0.782 32.416 31.823 -0.315 0.000 0.983 93 V HN 0.650 nan 8.190 nan 0.000 0.460 94 Y N 4.107 124.291 120.300 -0.193 0.000 2.352 94 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 94 Y C -0.426 175.421 175.900 -0.088 0.000 0.992 94 Y CA -0.553 57.527 58.100 -0.033 0.000 1.100 94 Y CB 1.462 40.007 38.460 0.141 0.000 1.192 94 Y HN 0.520 nan 8.280 nan 0.000 0.458 95 Y N 1.525 122.056 120.300 0.386 0.000 2.509 95 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 95 Y C 0.083 175.984 175.900 0.002 0.000 1.038 95 Y CA -1.562 56.696 58.100 0.264 0.000 1.089 95 Y CB 1.472 40.204 38.460 0.454 0.000 1.241 95 Y HN 0.718 nan 8.280 nan 0.000 0.468 96 c N -0.169 118.331 118.600 -0.167 0.000 2.529 96 c HA 0.961 5.531 4.570 -0.000 0.000 0.329 96 c C -0.115 173.720 174.090 -0.425 0.000 1.194 96 c CA -0.665 55.213 56.329 -0.751 0.000 1.779 96 c CB 1.096 42.820 42.510 -1.309 0.000 2.322 96 c HN 0.926 nan 8.230 nan 0.000 0.500 97 T N 0.490 114.738 114.554 -0.511 0.000 2.889 97 T HA 0.450 4.800 4.350 -0.000 0.000 0.315 97 T C 0.008 174.474 174.700 -0.390 0.000 1.291 97 T CA -0.418 61.317 62.100 -0.608 0.000 1.028 97 T CB 1.476 69.511 68.868 -1.390 0.000 1.235 97 T HN 0.925 nan 8.240 nan 0.000 0.491 98 R N 1.529 121.822 120.500 -0.344 0.000 2.393 98 R HA 0.274 4.614 4.340 -0.000 0.000 0.244 98 R C 0.738 176.872 176.300 -0.277 0.000 0.920 98 R CA 0.334 56.293 56.100 -0.235 0.000 1.076 98 R CB -0.284 29.852 30.300 -0.272 0.000 1.119 98 R HN 0.909 nan 8.270 nan 0.000 0.524 99 K N -0.867 119.280 120.400 -0.421 0.000 3.459 99 K HA -0.189 4.131 4.320 -0.000 0.000 0.291 99 K C 0.386 176.801 176.600 -0.309 0.000 0.863 99 K CA 1.986 58.042 56.287 -0.384 0.000 1.269 99 K CB -1.165 31.178 32.500 -0.261 0.000 1.300 99 K HN 0.348 nan 8.250 nan 0.000 0.507 100 D N -0.184 120.000 120.400 -0.361 0.000 2.652 100 D HA 0.013 4.653 4.640 -0.000 0.000 0.261 100 D C 0.532 176.658 176.300 -0.290 0.000 1.024 100 D CA 0.850 54.629 54.000 -0.368 0.000 0.958 100 D CB -0.474 39.962 40.800 -0.605 0.000 1.113 100 D HN 0.166 nan 8.370 nan 0.000 0.471 101 Y N -0.549 119.653 120.300 -0.164 0.000 2.301 101 Y HA 0.424 4.974 4.550 -0.000 0.000 0.325 101 Y C -0.185 175.639 175.900 -0.126 0.000 1.203 101 Y CA -0.896 57.158 58.100 -0.076 0.000 1.255 101 Y CB 0.615 38.998 38.460 -0.128 0.000 1.232 101 Y HN -0.058 nan 8.280 nan 0.000 0.501 102 W N 0.197 121.535 121.300 0.064 0.000 2.844 102 W HA 0.642 5.302 4.660 -0.000 0.000 0.340 102 W C 0.301 176.830 176.519 0.016 0.000 1.093 102 W CA -1.166 56.170 57.345 -0.016 0.000 1.212 102 W CB 1.555 30.945 29.460 -0.118 0.000 1.422 102 W HN 0.725 nan 8.180 nan 0.000 0.515 103 G N 1.266 110.226 108.800 0.267 0.000 2.651 103 G HA2 0.200 4.160 3.960 -0.000 0.000 0.260 103 G HA3 0.200 4.160 3.960 -0.000 0.000 0.260 103 G C 0.629 175.713 174.900 0.307 0.000 1.216 103 G CA -0.335 44.885 45.100 0.201 0.000 0.913 103 G HN 0.529 nan 8.290 nan 0.000 0.535 104 Q N -0.266 119.671 119.800 0.228 0.000 2.451 104 Q HA 0.253 4.593 4.340 -0.000 0.000 0.206 104 Q C 0.822 177.015 176.000 0.321 0.000 0.947 104 Q CA 0.931 56.877 55.803 0.237 0.000 0.937 104 Q CB -0.217 28.599 28.738 0.130 0.000 1.025 104 Q HN 1.806 nan 8.270 nan 0.000 0.511 105 G N 0.306 109.279 108.800 0.287 0.000 2.692 105 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 105 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 105 G C -0.949 173.950 174.900 -0.000 0.000 1.243 105 G CA -0.278 44.820 45.100 -0.003 0.000 0.782 105 G HN 0.201 nan 8.290 nan 0.000 0.625 106 T N 1.579 116.127 114.554 -0.011 0.000 2.840 106 T HA 0.518 4.868 4.350 -0.000 0.000 0.287 106 T C -0.002 174.747 174.700 0.083 0.000 0.991 106 T CA -0.425 61.723 62.100 0.080 0.000 0.964 106 T CB 1.577 70.547 68.868 0.171 0.000 0.954 106 T HN 1.074 nan 8.240 nan 0.000 0.438 107 L N 5.265 126.523 121.223 0.057 0.000 2.319 107 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 107 L C -0.853 176.091 176.870 0.124 0.000 1.099 107 L CA 0.001 54.880 54.840 0.063 0.000 0.828 107 L CB 0.591 42.668 42.059 0.030 0.000 1.150 107 L HN 0.428 nan 8.230 nan 0.000 0.442 108 V N 4.687 124.712 119.914 0.185 0.000 2.407 108 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 108 V C -0.058 176.143 176.094 0.179 0.000 1.018 108 V CA -0.451 61.970 62.300 0.201 0.000 0.842 108 V CB 1.741 33.744 31.823 0.301 0.000 0.996 108 V HN 0.856 nan 8.190 nan 0.000 0.426 109 T N 4.747 119.393 114.554 0.153 0.000 2.770 109 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 109 T C -0.309 174.492 174.700 0.169 0.000 0.988 109 T CA -0.288 61.916 62.100 0.174 0.000 0.957 109 T CB 1.465 70.453 68.868 0.199 0.000 0.930 109 T HN 0.316 nan 8.240 nan 0.000 0.443 110 V N 3.752 123.756 119.914 0.150 0.000 2.328 110 V HA 0.728 4.848 4.120 -0.000 0.000 0.278 110 V C 0.101 176.255 176.094 0.100 0.000 1.021 110 V CA -0.316 62.051 62.300 0.112 0.000 0.838 110 V CB 1.046 32.921 31.823 0.087 0.000 0.999 110 V HN 0.918 nan 8.190 nan 0.000 0.447 111 S N 3.603 119.357 115.700 0.089 0.000 2.547 111 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 111 S C 0.397 174.968 174.600 -0.048 0.000 1.150 111 S CA 0.277 58.486 58.200 0.014 0.000 0.850 111 S CB 2.085 65.313 63.200 0.047 0.000 1.118 111 S HN 0.861 nan 8.310 nan 0.000 0.461 112 A N 1.958 124.703 122.820 -0.125 0.000 2.220 112 A HA 0.734 5.054 4.320 -0.000 0.000 0.211 112 A C 1.196 178.644 177.584 -0.226 0.000 1.176 112 A CA 0.664 52.627 52.037 -0.124 0.000 0.834 112 A CB -0.833 18.109 19.000 -0.097 0.000 0.868 112 A HN 1.560 nan 8.150 nan 0.000 0.488 113 A N 0.640 123.192 122.820 -0.446 0.000 2.586 113 A HA 0.315 4.635 4.320 -0.000 0.000 0.231 113 A C 0.305 177.562 177.584 -0.546 0.000 1.055 113 A CA 0.547 52.146 52.037 -0.731 0.000 0.756 113 A CB -0.022 18.004 19.000 -1.622 0.000 0.988 113 A HN 0.510 nan 8.150 nan 0.000 0.509 114 K N 0.450 120.670 120.400 -0.300 0.000 2.281 114 K HA 0.439 4.759 4.320 -0.000 0.000 0.242 114 K C -0.327 176.376 176.600 0.172 0.000 0.971 114 K CA -0.615 55.658 56.287 -0.023 0.000 0.834 114 K CB 1.575 34.070 32.500 -0.007 0.000 1.181 114 K HN 0.641 nan 8.250 nan 0.000 0.435 115 T N 2.319 117.035 114.554 0.269 0.000 2.822 115 T HA 0.015 4.365 4.350 -0.000 0.000 0.288 115 T C -0.394 174.465 174.700 0.265 0.000 0.991 115 T CA 0.618 62.916 62.100 0.330 0.000 1.176 115 T CB -0.112 68.885 68.868 0.214 0.000 0.951 115 T HN 0.432 nan 8.240 nan 0.000 0.526 116 T N 3.006 117.762 114.554 0.336 0.000 2.928 116 T HA 0.596 4.946 4.350 -0.000 0.000 0.296 116 T C 0.052 174.896 174.700 0.241 0.000 1.000 116 T CA -0.737 61.502 62.100 0.232 0.000 0.989 116 T CB 1.528 70.498 68.868 0.170 0.000 1.005 116 T HN 0.721 nan 8.240 nan 0.000 0.442 117 A N 5.058 127.986 122.820 0.181 0.000 2.462 117 A HA 0.598 4.918 4.320 -0.000 0.000 0.243 117 A C -2.124 175.487 177.584 0.044 0.000 1.076 117 A CA -1.116 51.004 52.037 0.137 0.000 0.773 117 A CB -0.255 18.809 19.000 0.107 0.000 1.010 117 A HN 0.547 nan 8.150 nan 0.000 0.493 118 P HA 0.214 nan 4.420 nan 0.000 0.279 118 P C -0.527 176.709 177.300 -0.107 0.000 1.239 118 P CA -0.201 62.870 63.100 -0.048 0.000 0.789 118 P CB 1.187 32.767 31.700 -0.200 0.000 0.933 119 S N 1.191 116.803 115.700 -0.148 0.000 2.513 119 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 119 S C 0.062 174.338 174.600 -0.540 0.000 1.254 119 S CA -0.501 57.494 58.200 -0.341 0.000 1.053 119 S CB 0.483 63.464 63.200 -0.364 0.000 0.958 119 S HN 0.225 nan 8.310 nan 0.000 0.491 120 V N 4.833 124.421 119.914 -0.544 0.000 2.378 120 V HA 0.405 4.524 4.120 -0.000 0.000 0.288 120 V C -1.353 174.500 176.094 -0.403 0.000 1.016 120 V CA -0.732 61.318 62.300 -0.416 0.000 0.840 120 V CB 0.437 32.126 31.823 -0.224 0.000 0.994 120 V HN 0.748 nan 8.190 nan 0.000 0.431 121 Y N 5.961 126.270 120.300 0.015 0.000 2.377 121 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 121 Y C -2.157 173.767 175.900 0.041 0.000 1.011 121 Y CA -3.364 54.753 58.100 0.029 0.000 1.093 121 Y CB 1.754 40.235 38.460 0.035 0.000 1.201 121 Y HN 0.402 nan 8.280 nan 0.000 0.455 122 P HA 0.185 nan 4.420 nan 0.000 0.287 122 P C -1.036 176.362 177.300 0.163 0.000 1.281 122 P CA -0.271 62.933 63.100 0.173 0.000 0.781 122 P CB 1.462 33.259 31.700 0.161 0.000 0.903 123 L N 5.100 126.415 121.223 0.153 0.000 2.283 123 L HA 0.247 4.587 4.340 -0.000 0.000 0.281 123 L C 0.295 177.187 176.870 0.037 0.000 1.033 123 L CA -0.512 54.389 54.840 0.102 0.000 0.848 123 L CB 1.121 43.244 42.059 0.107 0.000 1.226 123 L HN 0.202 nan 8.230 nan 0.000 0.429 124 V N 2.731 122.669 119.914 0.039 0.000 2.716 124 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 124 V C -1.996 174.090 176.094 -0.014 0.000 1.053 124 V CA -1.914 60.385 62.300 -0.002 0.000 0.984 124 V CB 0.897 32.813 31.823 0.154 0.000 1.021 124 V HN 0.559 nan 8.190 nan 0.000 0.467 125 P HA 0.081 nan 4.420 nan 0.000 0.270 125 P C 0.008 177.335 177.300 0.046 0.000 1.223 125 P CA 0.028 63.118 63.100 -0.016 0.000 0.785 125 P CB 0.968 32.656 31.700 -0.021 0.000 0.923 126 V N 2.526 122.459 119.914 0.033 0.000 2.901 126 V HA -0.074 4.046 4.120 -0.000 0.000 0.307 126 V C 0.252 176.382 176.094 0.059 0.000 1.084 126 V CA -0.258 62.065 62.300 0.039 0.000 1.184 126 V CB -0.210 31.628 31.823 0.025 0.000 0.941 126 V HN 0.705 nan 8.190 nan 0.000 0.493 127 C N 7.558 126.892 119.300 0.057 0.000 2.271 127 C HA 0.450 4.910 4.460 -0.000 0.000 0.397 127 C C 1.572 176.595 174.990 0.055 0.000 1.533 127 C CA 0.701 59.756 59.018 0.061 0.000 1.433 127 C CB -2.121 25.646 27.740 0.045 0.000 2.511 127 C HN 1.625 nan 8.230 nan 0.000 0.610 128 G N 2.651 111.492 108.800 0.069 0.000 3.076 128 G HA2 0.082 4.042 3.960 -0.000 0.000 0.256 128 G HA3 0.082 4.042 3.960 -0.000 0.000 0.256 128 G C 0.913 175.854 174.900 0.069 0.000 1.589 128 G CA 0.362 45.497 45.100 0.059 0.000 1.044 128 G HN 2.167 nan 8.290 nan 0.000 0.563 129 G N 0.026 108.856 108.800 0.050 0.000 2.468 129 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.311 129 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.311 129 G C 1.438 176.370 174.900 0.054 0.000 0.942 129 G CA 2.546 47.672 45.100 0.044 0.000 0.893 129 G HN 2.428 nan 8.290 nan 0.000 0.513 130 T N -3.016 111.574 114.554 0.060 0.000 3.081 130 T HA 0.157 4.507 4.350 -0.000 0.000 0.255 130 T C 1.559 176.286 174.700 0.046 0.000 1.113 130 T CA 1.089 63.230 62.100 0.069 0.000 1.082 130 T CB -0.002 68.908 68.868 0.071 0.000 0.939 130 T HN 1.194 nan 8.240 nan 0.000 0.506 131 T N 0.777 115.351 114.554 0.034 0.000 2.708 131 T HA 0.443 4.793 4.350 -0.000 0.000 0.271 131 T C 0.520 175.233 174.700 0.021 0.000 0.985 131 T CA 0.462 62.577 62.100 0.024 0.000 1.229 131 T CB -1.074 67.805 68.868 0.019 0.000 0.934 131 T HN 1.153 nan 8.240 nan 0.000 0.522 132 G N 3.031 111.843 108.800 0.021 0.000 2.333 132 G HA2 0.241 4.201 3.960 -0.000 0.000 0.330 132 G HA3 0.241 4.201 3.960 -0.000 0.000 0.330 132 G C 0.302 175.213 174.900 0.019 0.000 1.465 132 G CA -0.111 44.999 45.100 0.016 0.000 0.996 132 G HN 1.193 nan 8.290 nan 0.000 0.655 133 S N -1.391 114.317 115.700 0.013 0.000 2.561 133 S HA 0.420 4.890 4.470 -0.000 0.000 0.225 133 S C 1.217 175.825 174.600 0.014 0.000 0.977 133 S CA 1.247 59.455 58.200 0.014 0.000 0.926 133 S CB -0.141 63.064 63.200 0.008 0.000 0.769 133 S HN 2.114 nan 8.310 nan 0.000 0.533 134 S N -0.241 115.465 115.700 0.010 0.000 2.667 134 S HA 0.793 5.263 4.470 -0.000 0.000 0.292 134 S C -1.059 173.540 174.600 -0.000 0.000 1.126 134 S CA -0.714 57.486 58.200 0.000 0.000 0.881 134 S CB 1.889 65.078 63.200 -0.018 0.000 1.132 134 S HN 0.488 nan 8.310 nan 0.000 0.492 135 V N 1.090 120.990 119.914 -0.024 0.000 2.686 135 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 135 V C -1.062 174.940 176.094 -0.153 0.000 1.065 135 V CA -0.102 62.165 62.300 -0.055 0.000 0.894 135 V CB 2.060 33.887 31.823 0.007 0.000 1.004 135 V HN 1.132 nan 8.190 nan 0.000 0.424 136 T N 8.174 122.629 114.554 -0.165 0.000 2.771 136 T HA 0.661 5.011 4.350 -0.000 0.000 0.281 136 T C -0.464 174.068 174.700 -0.278 0.000 0.982 136 T CA -0.198 61.783 62.100 -0.200 0.000 0.978 136 T CB 0.861 69.668 68.868 -0.102 0.000 0.930 136 T HN 0.544 nan 8.240 nan 0.000 0.447 137 L N 1.881 122.880 121.223 -0.373 0.000 2.319 137 L HA 0.916 5.256 4.340 -0.000 0.000 0.267 137 L C 0.640 177.392 176.870 -0.197 0.000 1.011 137 L CA -1.087 53.528 54.840 -0.375 0.000 0.818 137 L CB 2.054 43.764 42.059 -0.581 0.000 1.316 137 L HN 0.743 nan 8.230 nan 0.000 0.432 138 G N -0.706 108.103 108.800 0.014 0.000 2.730 138 G HA2 0.587 4.547 3.960 -0.000 0.000 0.289 138 G HA3 0.587 4.547 3.960 -0.000 0.000 0.289 138 G C -2.046 173.095 174.900 0.403 0.000 1.341 138 G CA -0.420 44.812 45.100 0.220 0.000 0.932 138 G HN 0.625 nan 8.290 nan 0.000 0.481 139 c N 0.741 119.570 118.600 0.382 0.000 2.607 139 c HA 0.651 5.221 4.570 -0.000 0.000 0.350 139 c C -1.190 172.987 174.090 0.146 0.000 1.101 139 c CA -0.736 55.716 56.329 0.205 0.000 1.282 139 c CB 0.197 42.700 42.510 -0.012 0.000 1.825 139 c HN 0.757 nan 8.230 nan 0.000 0.460 140 L N 7.197 128.494 121.223 0.123 0.000 2.280 140 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 140 L C -0.572 176.321 176.870 0.037 0.000 1.023 140 L CA 0.078 54.991 54.840 0.121 0.000 0.819 140 L CB 1.512 43.687 42.059 0.193 0.000 1.212 140 L HN 0.522 nan 8.230 nan 0.000 0.420 141 V N 5.799 125.737 119.914 0.040 0.000 2.288 141 V HA 0.386 4.506 4.120 -0.000 0.000 0.266 141 V C 0.136 176.305 176.094 0.126 0.000 1.048 141 V CA -0.621 61.676 62.300 -0.005 0.000 0.842 141 V CB 0.562 32.354 31.823 -0.051 0.000 1.064 141 V HN 0.754 nan 8.190 nan 0.000 0.472 142 K N 3.393 123.826 120.400 0.055 0.000 2.164 142 K HA 0.652 4.972 4.320 -0.000 0.000 0.258 142 K C 0.722 177.390 176.600 0.112 0.000 0.951 142 K CA 0.153 56.508 56.287 0.113 0.000 0.844 142 K CB 1.591 34.168 32.500 0.130 0.000 1.099 142 K HN 0.849 nan 8.250 nan 0.000 0.435 143 G N 3.327 112.181 108.800 0.091 0.000 2.333 143 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.296 143 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.296 143 G C -0.835 174.127 174.900 0.103 0.000 1.059 143 G CA 0.949 46.082 45.100 0.055 0.000 1.050 143 G HN 0.671 nan 8.290 nan 0.000 0.508 144 Y N -1.944 118.373 120.300 0.029 0.000 2.598 144 Y HA 0.889 5.438 4.550 -0.000 0.000 0.340 144 Y C -0.582 175.446 175.900 0.213 0.000 1.038 144 Y CA -3.240 54.844 58.100 -0.027 0.000 1.100 144 Y CB 1.615 39.859 38.460 -0.360 0.000 1.281 144 Y HN 0.475 nan 8.280 nan 0.000 0.488 145 F N 3.560 123.632 119.950 0.203 0.000 2.639 145 F HA 0.604 5.131 4.527 -0.000 0.000 0.320 145 F C -3.052 172.983 175.800 0.392 0.000 1.128 145 F CA -1.823 56.338 58.000 0.269 0.000 1.037 145 F CB 2.308 41.387 39.000 0.132 0.000 1.288 145 F HN 0.478 nan 8.300 nan 0.000 0.463 146 P HA 0.359 nan 4.420 nan 0.000 0.338 146 P C -1.103 176.189 177.300 -0.013 0.000 1.273 146 P CA -0.272 62.403 63.100 -0.709 0.000 0.778 146 P CB 1.632 32.786 31.700 -0.911 0.000 1.452 147 E N -0.118 119.951 120.200 -0.218 0.000 2.351 147 E HA 0.310 4.660 4.350 -0.000 0.000 0.255 147 E C -1.680 174.896 176.600 -0.041 0.000 1.188 147 E CA -1.401 54.963 56.400 -0.059 0.000 0.940 147 E CB -0.316 29.203 29.700 -0.302 0.000 1.094 147 E HN 0.463 nan 8.360 nan 0.000 0.474 148 P HA 0.349 nan 4.420 nan 0.000 0.310 148 P C -1.054 176.271 177.300 0.043 0.000 1.309 148 P CA -0.436 62.662 63.100 -0.003 0.000 0.769 148 P CB 1.073 32.750 31.700 -0.037 0.000 1.327 149 V N -1.075 118.812 119.914 -0.045 0.000 3.048 149 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 149 V C -1.123 174.901 176.094 -0.117 0.000 1.214 149 V CA -0.305 61.908 62.300 -0.144 0.000 0.984 149 V CB 2.287 33.798 31.823 -0.520 0.000 1.054 149 V HN 0.981 nan 8.190 nan 0.000 0.430 150 T N 3.577 118.061 114.554 -0.117 0.000 2.886 150 T HA 0.816 5.166 4.350 -0.000 0.000 0.292 150 T C -1.134 173.490 174.700 -0.126 0.000 1.012 150 T CA -0.665 61.378 62.100 -0.096 0.000 0.982 150 T CB 1.505 70.330 68.868 -0.072 0.000 1.018 150 T HN 1.276 nan 8.240 nan 0.000 0.451 151 L N 0.728 121.875 121.223 -0.127 0.000 2.422 151 L HA 0.993 5.333 4.340 -0.000 0.000 0.264 151 L C -0.469 176.290 176.870 -0.185 0.000 0.984 151 L CA -0.498 54.226 54.840 -0.193 0.000 0.819 151 L CB 1.981 43.897 42.059 -0.239 0.000 1.330 151 L HN 1.106 nan 8.230 nan 0.000 0.410 152 T N -1.453 112.948 114.554 -0.256 0.000 2.841 152 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 152 T C -1.472 173.035 174.700 -0.322 0.000 1.166 152 T CA -0.498 61.503 62.100 -0.166 0.000 1.007 152 T CB 0.941 69.776 68.868 -0.055 0.000 1.253 152 T HN 0.643 nan 8.240 nan 0.000 0.511 153 W N 0.826 122.116 121.300 -0.017 0.000 2.573 153 W HA 0.570 5.230 4.660 -0.000 0.000 0.326 153 W C 0.115 176.632 176.519 -0.003 0.000 1.049 153 W CA -0.316 57.023 57.345 -0.010 0.000 1.220 153 W CB 0.742 30.191 29.460 -0.018 0.000 1.373 153 W HN 0.799 nan 8.180 nan 0.000 0.507 154 N N 1.914 120.740 118.700 0.210 0.000 2.707 154 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 154 N C -0.127 175.430 175.510 0.079 0.000 0.998 154 N CA 1.626 54.756 53.050 0.134 0.000 0.751 154 N CB -1.641 36.935 38.487 0.148 0.000 0.920 154 N HN 0.532 nan 8.380 nan 0.000 0.539 155 S N -2.276 113.447 115.700 0.038 0.000 3.608 155 S HA -0.107 4.363 4.470 -0.000 0.000 0.382 155 S C 1.445 176.061 174.600 0.026 0.000 0.945 155 S CA 1.687 59.895 58.200 0.014 0.000 1.256 155 S CB -1.606 61.601 63.200 0.012 0.000 0.913 155 S HN 1.474 nan 8.310 nan 0.000 0.518 156 G N -0.154 108.670 108.800 0.040 0.000 2.257 156 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.267 156 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.267 156 G C 0.974 175.906 174.900 0.053 0.000 0.984 156 G CA 0.888 46.015 45.100 0.045 0.000 0.626 156 G HN 1.026 nan 8.290 nan 0.000 0.540 157 S N -0.593 115.142 115.700 0.059 0.000 2.447 157 S HA 0.174 4.644 4.470 -0.000 0.000 0.233 157 S C 0.987 175.621 174.600 0.057 0.000 1.006 157 S CA 0.641 58.872 58.200 0.051 0.000 0.957 157 S CB 0.119 63.350 63.200 0.051 0.000 0.773 157 S HN 0.475 nan 8.310 nan 0.000 0.507 158 L N 1.964 123.242 121.223 0.093 0.000 2.295 158 L HA 0.294 4.634 4.340 -0.000 0.000 0.281 158 L C 0.604 177.522 176.870 0.081 0.000 1.018 158 L CA -0.290 54.596 54.840 0.077 0.000 0.841 158 L CB 1.393 43.520 42.059 0.114 0.000 1.218 158 L HN 0.209 nan 8.230 nan 0.000 0.424 159 S N -0.722 114.991 115.700 0.021 0.000 2.619 159 S HA 0.087 4.557 4.470 -0.000 0.000 0.238 159 S C 0.658 175.226 174.600 -0.052 0.000 1.068 159 S CA -0.035 58.169 58.200 0.008 0.000 0.926 159 S CB 0.371 63.576 63.200 0.009 0.000 0.864 159 S HN 0.529 nan 8.310 nan 0.000 0.493 160 S N 1.014 116.673 115.700 -0.068 0.000 2.580 160 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 160 S C 1.251 175.754 174.600 -0.162 0.000 1.329 160 S CA 0.219 58.359 58.200 -0.101 0.000 1.036 160 S CB 0.431 63.587 63.200 -0.073 0.000 0.919 160 S HN 1.669 nan 8.310 nan 0.000 0.515 161 G N 0.499 109.172 108.800 -0.211 0.000 2.168 161 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 161 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 161 G C -0.056 174.607 174.900 -0.395 0.000 0.997 161 G CA 0.208 45.139 45.100 -0.281 0.000 0.708 161 G HN 1.136 nan 8.290 nan 0.000 0.520 162 V N -0.045 119.633 119.914 -0.393 0.000 2.483 162 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 162 V C 0.010 175.862 176.094 -0.403 0.000 1.035 162 V CA -0.700 61.401 62.300 -0.332 0.000 0.896 162 V CB 1.720 33.473 31.823 -0.115 0.000 0.986 162 V HN 0.405 nan 8.190 nan 0.000 0.447 163 H N 1.403 120.414 119.070 -0.098 0.000 2.991 163 H HA 0.392 4.948 4.556 -0.000 0.000 0.304 163 H C -0.472 174.683 175.328 -0.287 0.000 1.040 163 H CA -0.408 55.475 56.048 -0.276 0.000 1.410 163 H CB 1.339 30.864 29.762 -0.396 0.000 1.529 163 H HN 0.605 nan 8.280 nan 0.000 0.509 164 T N 4.534 119.031 114.554 -0.094 0.000 2.733 164 T HA 0.210 4.560 4.350 -0.000 0.000 0.294 164 T C -0.121 174.510 174.700 -0.116 0.000 0.956 164 T CA -0.494 61.615 62.100 0.016 0.000 0.987 164 T CB -0.038 68.871 68.868 0.068 0.000 0.920 164 T HN 0.207 nan 8.240 nan 0.000 0.470 165 F N 3.765 123.781 119.950 0.110 0.000 2.382 165 F HA 0.398 4.925 4.527 -0.000 0.000 0.331 165 F C -1.709 174.135 175.800 0.074 0.000 1.121 165 F CA -2.618 55.429 58.000 0.079 0.000 1.183 165 F CB -0.143 38.899 39.000 0.069 0.000 1.207 165 F HN 0.331 nan 8.300 nan 0.000 0.555 166 P HA 0.155 nan 4.420 nan 0.000 0.266 166 P C -0.751 176.656 177.300 0.179 0.000 1.195 166 P CA -0.157 63.036 63.100 0.154 0.000 0.768 166 P CB 0.472 32.245 31.700 0.122 0.000 0.838 167 A N 3.284 126.197 122.820 0.155 0.000 2.346 167 A HA 0.563 4.883 4.320 -0.000 0.000 0.252 167 A C -0.440 177.273 177.584 0.215 0.000 1.089 167 A CA 0.217 52.371 52.037 0.195 0.000 0.797 167 A CB -0.273 18.840 19.000 0.189 0.000 1.047 167 A HN 0.516 nan 8.150 nan 0.000 0.494 168 L N -1.123 120.251 121.223 0.252 0.000 2.465 168 L HA 0.537 4.877 4.340 -0.000 0.000 0.257 168 L C -0.628 176.305 176.870 0.106 0.000 0.988 168 L CA -1.007 53.957 54.840 0.208 0.000 0.827 168 L CB 0.222 42.355 42.059 0.125 0.000 1.397 168 L HN 0.606 nan 8.230 nan 0.000 0.410 169 L N 1.774 122.970 121.223 -0.044 0.000 2.410 169 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 169 L C 0.248 177.030 176.870 -0.146 0.000 1.144 169 L CA 0.405 55.075 54.840 -0.282 0.000 0.863 169 L CB 0.662 42.559 42.059 -0.270 0.000 1.140 169 L HN 0.783 nan 8.230 nan 0.000 0.463 170 Q N 3.084 122.787 119.800 -0.162 0.000 2.397 170 Q HA 0.193 4.533 4.340 -0.000 0.000 0.260 170 Q C -0.078 175.864 176.000 -0.096 0.000 1.002 170 Q CA -0.295 55.456 55.803 -0.088 0.000 0.716 170 Q CB 1.224 29.934 28.738 -0.046 0.000 1.258 170 Q HN 0.738 nan 8.270 nan 0.000 0.477 171 S N 1.893 117.543 115.700 -0.084 0.000 3.697 171 S HA -0.237 4.233 4.470 -0.000 0.000 0.388 171 S C 0.878 175.411 174.600 -0.112 0.000 0.941 171 S CA 1.108 59.261 58.200 -0.079 0.000 1.247 171 S CB -2.330 60.838 63.200 -0.053 0.000 0.904 171 S HN 1.720 nan 8.310 nan 0.000 0.518 172 G N -0.246 108.465 108.800 -0.148 0.000 2.245 172 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 172 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 172 G C 0.091 174.839 174.900 -0.253 0.000 0.985 172 G CA 0.612 45.594 45.100 -0.197 0.000 0.625 172 G HN 1.203 nan 8.290 nan 0.000 0.536 173 L N -1.239 119.849 121.223 -0.224 0.000 2.286 173 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 173 L C 0.067 176.709 176.870 -0.380 0.000 1.012 173 L CA -1.621 53.096 54.840 -0.205 0.000 0.818 173 L CB 1.140 43.143 42.059 -0.093 0.000 1.337 173 L HN 0.007 nan 8.230 nan 0.000 0.438 174 Y N -0.399 119.722 120.300 -0.300 0.000 2.334 174 Y HA 0.452 5.001 4.550 -0.000 0.000 0.328 174 Y C 0.196 175.809 175.900 -0.478 0.000 1.130 174 Y CA -0.332 57.451 58.100 -0.528 0.000 1.163 174 Y CB 1.922 39.776 38.460 -1.009 0.000 1.207 174 Y HN 0.366 nan 8.280 nan 0.000 0.471 175 T N 4.676 119.240 114.554 0.017 0.000 2.900 175 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 175 T C -1.524 173.315 174.700 0.232 0.000 1.044 175 T CA -0.719 61.468 62.100 0.144 0.000 0.995 175 T CB 1.505 70.427 68.868 0.090 0.000 1.072 175 T HN 0.559 nan 8.240 nan 0.000 0.473 176 L N 1.991 123.372 121.223 0.263 0.000 2.465 176 L HA 0.844 5.183 4.340 -0.000 0.000 0.257 176 L C -1.187 175.794 176.870 0.185 0.000 0.988 176 L CA -0.425 54.555 54.840 0.233 0.000 0.827 176 L CB 2.086 44.298 42.059 0.256 0.000 1.397 176 L HN 0.829 nan 8.230 nan 0.000 0.410 177 S N 1.443 117.276 115.700 0.221 0.000 2.546 177 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 177 S C -1.061 173.784 174.600 0.409 0.000 1.121 177 S CA -0.619 57.722 58.200 0.235 0.000 0.887 177 S CB 1.829 65.108 63.200 0.132 0.000 1.094 177 S HN 0.739 nan 8.310 nan 0.000 0.474 178 S N 1.197 117.136 115.700 0.397 0.000 2.547 178 S HA 0.776 5.246 4.470 -0.000 0.000 0.281 178 S C -0.688 174.229 174.600 0.528 0.000 1.118 178 S CA -0.361 58.137 58.200 0.497 0.000 0.947 178 S CB 1.270 64.749 63.200 0.464 0.000 1.053 178 S HN 1.468 nan 8.310 nan 0.000 0.482 179 S N 2.795 118.739 115.700 0.407 0.000 2.568 179 S HA 0.869 5.339 4.470 -0.000 0.000 0.302 179 S C -0.849 173.661 174.600 -0.150 0.000 1.082 179 S CA -0.725 57.570 58.200 0.158 0.000 1.009 179 S CB 1.588 64.924 63.200 0.227 0.000 1.069 179 S HN 1.168 nan 8.310 nan 0.000 0.500 180 V N 1.628 121.262 119.914 -0.466 0.000 2.808 180 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 180 V C -1.168 174.653 176.094 -0.455 0.000 1.099 180 V CA -0.120 61.790 62.300 -0.649 0.000 0.920 180 V CB 2.218 33.250 31.823 -1.319 0.000 1.014 180 V HN 1.136 nan 8.190 nan 0.000 0.425 181 T N 6.288 120.649 114.554 -0.322 0.000 2.792 181 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 181 T C -0.448 174.144 174.700 -0.181 0.000 0.990 181 T CA -0.274 61.695 62.100 -0.219 0.000 0.960 181 T CB 1.313 70.100 68.868 -0.136 0.000 0.939 181 T HN 1.109 nan 8.240 nan 0.000 0.439 182 V N 0.607 120.433 119.914 -0.147 0.000 3.126 182 V HA 0.888 5.008 4.120 -0.000 0.000 0.314 182 V C 0.396 176.472 176.094 -0.031 0.000 1.138 182 V CA -1.248 61.004 62.300 -0.081 0.000 1.034 182 V CB 1.404 33.194 31.823 -0.056 0.000 1.075 182 V HN 0.893 nan 8.190 nan 0.000 0.442 183 T N -0.162 114.390 114.554 -0.003 0.000 2.918 183 T HA 0.248 4.598 4.350 -0.000 0.000 0.302 183 T C 1.480 176.209 174.700 0.048 0.000 1.045 183 T CA 0.395 62.503 62.100 0.015 0.000 1.114 183 T CB 0.900 69.776 68.868 0.013 0.000 0.965 183 T HN 1.775 nan 8.240 nan 0.000 0.540 184 S N 3.664 119.394 115.700 0.049 0.000 2.414 184 S HA -0.379 4.091 4.470 -0.000 0.000 0.238 184 S C 1.861 176.517 174.600 0.093 0.000 1.055 184 S CA 1.867 60.113 58.200 0.077 0.000 1.174 184 S CB -1.408 61.824 63.200 0.053 0.000 1.087 184 S HN 0.986 nan 8.310 nan 0.000 0.428 185 N N 1.713 120.447 118.700 0.057 0.000 2.348 185 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 185 N C 1.421 176.962 175.510 0.051 0.000 1.019 185 N CA 1.810 54.885 53.050 0.042 0.000 0.880 185 N CB -1.755 36.746 38.487 0.023 0.000 0.965 185 N HN 0.563 nan 8.380 nan 0.000 0.437 186 T N -0.700 113.900 114.554 0.075 0.000 2.652 186 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 186 T C 0.065 174.849 174.700 0.140 0.000 1.039 186 T CA 1.287 63.441 62.100 0.090 0.000 1.153 186 T CB -0.232 68.691 68.868 0.091 0.000 0.863 186 T HN 0.496 nan 8.240 nan 0.000 0.428 187 W N 2.752 124.046 121.300 -0.010 0.000 2.551 187 W HA 0.410 5.070 4.660 -0.000 0.000 0.330 187 W C -2.114 174.405 176.519 0.000 0.000 1.063 187 W CA -2.329 55.014 57.345 -0.004 0.000 1.222 187 W CB 1.346 30.799 29.460 -0.011 0.000 1.349 187 W HN -0.107 nan 8.180 nan 0.000 0.536 188 P HA -0.047 nan 4.420 nan 0.000 0.255 188 P C 1.233 178.231 177.300 -0.503 0.000 1.248 188 P CA 0.946 63.272 63.100 -1.290 0.000 0.807 188 P CB 0.295 30.999 31.700 -1.661 0.000 1.150 189 S N 0.144 115.686 115.700 -0.262 0.000 2.378 189 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 189 S C 1.161 175.707 174.600 -0.089 0.000 1.052 189 S CA 1.016 59.133 58.200 -0.138 0.000 1.084 189 S CB -1.286 61.870 63.200 -0.073 0.000 0.950 189 S HN 0.308 nan 8.310 nan 0.000 0.440 190 Q N 1.715 121.493 119.800 -0.037 0.000 2.227 190 Q HA 0.453 4.793 4.340 -0.000 0.000 0.245 190 Q C -0.173 175.865 176.000 0.064 0.000 0.926 190 Q CA -0.266 55.551 55.803 0.023 0.000 0.895 190 Q CB 1.315 30.089 28.738 0.059 0.000 1.230 190 Q HN 0.594 nan 8.270 nan 0.000 0.450 191 T N -1.230 113.379 114.554 0.091 0.000 2.909 191 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 191 T C -0.069 174.771 174.700 0.234 0.000 1.002 191 T CA -0.635 61.559 62.100 0.157 0.000 1.074 191 T CB 0.485 69.419 68.868 0.111 0.000 0.984 191 T HN 0.414 nan 8.240 nan 0.000 0.495 192 I N 2.393 123.167 120.570 0.339 0.000 2.439 192 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 192 I C -0.101 176.222 176.117 0.344 0.000 1.021 192 I CA -0.642 60.854 61.300 0.327 0.000 1.091 192 I CB 2.134 40.301 38.000 0.277 0.000 1.242 192 I HN 0.728 nan 8.210 nan 0.000 0.439 193 T N 4.390 119.118 114.554 0.291 0.000 2.885 193 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 193 T C -0.870 173.865 174.700 0.057 0.000 1.019 193 T CA -0.387 61.821 62.100 0.179 0.000 1.010 193 T CB 1.923 70.846 68.868 0.091 0.000 1.022 193 T HN 0.596 nan 8.240 nan 0.000 0.466 194 c N 3.893 122.382 118.600 -0.184 0.000 2.273 194 c HA 0.541 5.111 4.570 -0.000 0.000 0.328 194 c C -0.198 173.671 174.090 -0.369 0.000 1.275 194 c CA -0.912 55.043 56.329 -0.625 0.000 1.704 194 c CB -1.653 40.401 42.510 -0.762 0.000 2.326 194 c HN 0.923 nan 8.230 nan 0.000 0.517 195 N N 4.082 122.564 118.700 -0.363 0.000 2.422 195 N HA 0.576 5.316 4.740 -0.000 0.000 0.266 195 N C -1.206 174.162 175.510 -0.238 0.000 1.007 195 N CA -0.497 52.420 53.050 -0.222 0.000 0.941 195 N CB 1.577 39.973 38.487 -0.151 0.000 1.115 195 N HN 0.430 nan 8.380 nan 0.000 0.492 196 V N 1.166 120.966 119.914 -0.191 0.000 2.531 196 V HA 0.796 4.916 4.120 -0.000 0.000 0.301 196 V C -0.454 175.560 176.094 -0.134 0.000 1.034 196 V CA -0.757 61.431 62.300 -0.186 0.000 0.865 196 V CB 1.354 33.052 31.823 -0.208 0.000 0.995 196 V HN 0.808 nan 8.190 nan 0.000 0.424 197 A N 2.979 125.727 122.820 -0.119 0.000 2.365 197 A HA 0.759 5.079 4.320 -0.000 0.000 0.318 197 A C -0.738 176.823 177.584 -0.039 0.000 1.091 197 A CA -0.501 51.493 52.037 -0.073 0.000 0.763 197 A CB 1.122 20.081 19.000 -0.068 0.000 1.248 197 A HN 0.991 nan 8.150 nan 0.000 0.442 198 H N 3.803 122.791 119.070 -0.137 0.000 2.569 198 H HA 0.260 4.816 4.556 -0.000 0.000 0.247 198 H C -2.275 173.008 175.328 -0.076 0.000 1.346 198 H CA -1.840 54.125 56.048 -0.139 0.000 1.502 198 H CB 1.347 31.019 29.762 -0.150 0.000 1.512 198 H HN 0.385 nan 8.280 nan 0.000 0.502 199 P HA -0.287 nan 4.420 nan 0.000 0.218 199 P C 1.548 178.671 177.300 -0.295 0.000 1.165 199 P CA 2.665 65.638 63.100 -0.210 0.000 0.922 199 P CB 0.133 31.740 31.700 -0.155 0.000 0.794 200 A N -0.439 122.095 122.820 -0.476 0.000 1.940 200 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 200 A C 2.092 179.529 177.584 -0.245 0.000 1.190 200 A CA 2.901 54.714 52.037 -0.373 0.000 0.647 200 A CB -1.599 17.143 19.000 -0.429 0.000 0.821 200 A HN 0.418 nan 8.150 nan 0.000 0.457 201 S N -1.108 114.417 115.700 -0.292 0.000 2.575 201 S HA 0.305 4.775 4.470 -0.000 0.000 0.237 201 S C 0.513 175.100 174.600 -0.021 0.000 0.975 201 S CA 0.784 58.966 58.200 -0.031 0.000 0.960 201 S CB -0.755 62.547 63.200 0.170 0.000 0.822 201 S HN 1.834 nan 8.310 nan 0.000 0.472 202 S N -0.309 115.347 115.700 -0.073 0.000 3.447 202 S HA -0.164 4.306 4.470 -0.000 0.000 0.371 202 S C -0.034 174.558 174.600 -0.014 0.000 0.951 202 S CA 0.730 58.904 58.200 -0.044 0.000 1.269 202 S CB -2.769 60.414 63.200 -0.029 0.000 0.919 202 S HN 0.592 nan 8.310 nan 0.000 0.516 203 T N 2.193 116.745 114.554 -0.002 0.000 2.829 203 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 203 T C -0.265 174.430 174.700 -0.009 0.000 0.999 203 T CA -0.834 61.275 62.100 0.014 0.000 0.983 203 T CB 1.508 70.410 68.868 0.058 0.000 0.968 203 T HN 0.508 nan 8.240 nan 0.000 0.446 204 K N 2.230 122.618 120.400 -0.021 0.000 2.545 204 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 204 K C -1.538 175.037 176.600 -0.043 0.000 0.948 204 K CA -0.736 55.529 56.287 -0.037 0.000 0.827 204 K CB 2.277 34.758 32.500 -0.032 0.000 1.128 204 K HN 0.268 nan 8.250 nan 0.000 0.429 205 V N 3.206 123.082 119.914 -0.064 0.000 2.488 205 V HA 0.242 4.362 4.120 -0.000 0.000 0.293 205 V C -1.002 175.040 176.094 -0.086 0.000 1.027 205 V CA -0.934 61.325 62.300 -0.069 0.000 0.862 205 V CB 1.751 33.525 31.823 -0.081 0.000 1.008 205 V HN 0.719 nan 8.190 nan 0.000 0.428 206 D N 4.859 125.221 120.400 -0.063 0.000 2.185 206 D HA 0.632 5.272 4.640 -0.000 0.000 0.247 206 D C -0.404 175.871 176.300 -0.040 0.000 1.027 206 D CA -0.444 53.517 54.000 -0.066 0.000 0.861 206 D CB 2.555 43.331 40.800 -0.040 0.000 1.202 206 D HN 0.699 nan 8.370 nan 0.000 0.453 207 K N -0.048 120.330 120.400 -0.038 0.000 2.589 207 K HA 0.279 4.599 4.320 -0.000 0.000 0.253 207 K C -0.810 175.823 176.600 0.056 0.000 0.974 207 K CA -1.008 55.285 56.287 0.010 0.000 0.835 207 K CB 2.236 34.742 32.500 0.009 0.000 1.272 207 K HN 0.129 nan 8.250 nan 0.000 0.444 208 K N 3.430 123.886 120.400 0.092 0.000 2.401 208 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 208 K C -0.634 176.088 176.600 0.202 0.000 1.018 208 K CA -0.473 55.906 56.287 0.153 0.000 0.981 208 K CB 0.407 32.988 32.500 0.135 0.000 0.933 208 K HN 0.562 nan 8.250 nan 0.000 0.477 209 I N 4.166 124.912 120.570 0.293 0.000 2.308 209 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 209 I C -0.102 176.301 176.117 0.477 0.000 1.078 209 I CA 0.126 61.625 61.300 0.331 0.000 1.292 209 I CB 0.737 38.893 38.000 0.260 0.000 1.423 209 I HN 0.597 nan 8.210 nan 0.000 0.493 210 E N 8.051 128.453 120.200 0.337 0.000 2.216 210 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 210 E C -2.352 174.439 176.600 0.318 0.000 0.997 210 E CA -1.944 54.620 56.400 0.272 0.000 0.817 210 E CB 0.937 30.725 29.700 0.147 0.000 1.096 210 E HN 0.257 nan 8.360 nan 0.000 0.393 211 P HA 0.012 nan 4.420 nan 0.000 0.267 211 P C -0.716 176.678 177.300 0.157 0.000 1.200 211 P CA 0.203 63.454 63.100 0.251 0.000 0.772 211 P CB 0.545 32.234 31.700 -0.018 0.000 0.855 212 R N 1.231 121.826 120.500 0.157 0.000 2.707 212 R HA 0.512 4.852 4.340 -0.000 0.000 0.270 212 R C -0.195 176.143 176.300 0.064 0.000 1.083 212 R CA -0.476 55.683 56.100 0.098 0.000 1.182 212 R CB 0.193 30.546 30.300 0.088 0.000 1.084 212 R HN 0.240 nan 8.270 nan 0.000 0.528 213 V N 0.000 119.941 119.914 0.046 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.318 62.300 0.030 0.000 1.235 213 V CB 0.000 31.839 31.823 0.027 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556