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 2arj_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVQPSQTLSL TcTVSGFSLT SNSVHWVRQP PGKGLEWMGG DATA SEQUENCE IWGDGDTDYN SALKSRLSIS RDTSKNQVFL KLQTDDTAIY FcTPLIGSWF DATA SEQUENCE DFWGPGTMVT ASSAQTTAPS VYPLAPGCGX XXXXSSTVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSDX VHTFPAVLXX QSGLYTLTSS VTSSTWXPSQ DATA SEQUENCE XTVTcNXXXV AHPASSTKVD QKIXXVPR 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 0.000 175.939 176.000 -0.101 0.000 1.003 1 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 1 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 2 V N 3.454 123.231 119.914 -0.228 0.000 2.479 2 V HA 0.238 4.358 4.120 0.000 0.000 0.281 2 V C -0.278 175.692 176.094 -0.207 0.000 1.031 2 V CA 0.935 63.034 62.300 -0.335 0.000 1.038 2 V CB 0.974 32.185 31.823 -1.021 0.000 0.981 2 V HN 0.294 nan 8.190 nan 0.000 0.478 3 Q N 4.604 124.386 119.800 -0.030 0.000 2.353 3 Q HA 0.607 4.948 4.340 0.000 0.000 0.275 3 Q C -1.895 174.142 176.000 0.062 0.000 1.029 3 Q CA -0.806 55.012 55.803 0.025 0.000 0.848 3 Q CB 2.722 31.465 28.738 0.008 0.000 1.390 3 Q HN 0.502 nan 8.270 nan 0.000 0.401 4 L N 1.425 122.690 121.223 0.070 0.000 2.431 4 L HA 0.663 5.003 4.340 0.000 0.000 0.266 4 L C -0.815 176.079 176.870 0.041 0.000 0.978 4 L CA -1.008 53.856 54.840 0.039 0.000 0.822 4 L CB 1.613 43.690 42.059 0.030 0.000 1.310 4 L HN 0.486 nan 8.230 nan 0.000 0.409 5 K N 1.920 122.330 120.400 0.016 0.000 2.426 5 K HA 0.487 4.807 4.320 0.000 0.000 0.254 5 K C -0.751 175.879 176.600 0.050 0.000 0.936 5 K CA -0.713 55.598 56.287 0.039 0.000 0.801 5 K CB 2.922 35.440 32.500 0.030 0.000 1.139 5 K HN 0.535 nan 8.250 nan 0.000 0.424 6 E N 0.765 121.018 120.200 0.089 0.000 2.283 6 E HA 0.306 4.656 4.350 0.000 0.000 0.278 6 E C -0.498 176.178 176.600 0.125 0.000 1.027 6 E CA -0.170 56.331 56.400 0.168 0.000 0.843 6 E CB 1.387 31.230 29.700 0.240 0.000 1.062 6 E HN 0.323 nan 8.360 nan 0.000 0.401 7 S N 1.291 117.075 115.700 0.141 0.000 2.540 7 S HA 0.863 5.334 4.470 0.000 0.000 0.275 7 S C -0.793 173.838 174.600 0.052 0.000 1.123 7 S CA 0.064 58.309 58.200 0.075 0.000 0.907 7 S CB 1.180 64.422 63.200 0.070 0.000 1.081 7 S HN 0.720 nan 8.310 nan 0.000 0.476 8 G N 3.106 111.907 108.800 0.002 0.000 2.328 8 G HA2 0.417 4.377 3.960 0.000 0.000 0.299 8 G HA3 0.417 4.377 3.960 0.000 0.000 0.299 8 G C -3.461 171.404 174.900 -0.058 0.000 1.435 8 G CA -0.797 44.282 45.100 -0.035 0.000 0.865 8 G HN 0.629 nan 8.290 nan 0.000 0.601 9 P HA 0.291 nan 4.420 nan 0.000 0.264 9 P C 1.024 178.274 177.300 -0.082 0.000 1.193 9 P CA 0.649 63.708 63.100 -0.069 0.000 0.763 9 P CB 0.980 32.641 31.700 -0.066 0.000 0.810 10 G N 1.897 110.648 108.800 -0.082 0.000 2.985 10 G HA2 0.193 4.153 3.960 0.000 0.000 0.209 10 G HA3 0.193 4.153 3.960 0.000 0.000 0.209 10 G C -0.189 174.658 174.900 -0.088 0.000 1.165 10 G CA 0.223 45.268 45.100 -0.092 0.000 0.776 10 G HN 0.457 nan 8.290 nan 0.000 0.541 11 L N 0.735 121.919 121.223 -0.065 0.000 2.439 11 L HA 0.693 5.033 4.340 0.000 0.000 0.270 11 L C -1.243 175.621 176.870 -0.009 0.000 0.972 11 L CA -0.983 53.839 54.840 -0.030 0.000 0.836 11 L CB 2.416 44.471 42.059 -0.006 0.000 1.255 11 L HN -0.167 nan 8.230 nan 0.000 0.404 12 V N 4.689 124.605 119.914 0.004 0.000 2.540 12 V HA 0.468 4.588 4.120 0.000 0.000 0.302 12 V C -0.384 175.725 176.094 0.025 0.000 1.035 12 V CA -0.679 61.618 62.300 -0.005 0.000 0.873 12 V CB 1.674 33.475 31.823 -0.037 0.000 0.992 12 V HN 0.855 nan 8.190 nan 0.000 0.428 13 Q N 4.577 124.389 119.800 0.020 0.000 2.314 13 Q HA 0.429 4.769 4.340 0.000 0.000 0.258 13 Q C -2.620 173.389 176.000 0.015 0.000 0.954 13 Q CA -1.694 54.126 55.803 0.028 0.000 0.890 13 Q CB 0.517 29.268 28.738 0.022 0.000 1.210 13 Q HN 0.409 nan 8.270 nan 0.000 0.410 14 P HA -0.165 nan 4.420 nan 0.000 0.267 14 P C 0.183 177.483 177.300 0.001 0.000 1.201 14 P CA 1.211 64.319 63.100 0.013 0.000 0.775 14 P CB 0.684 32.394 31.700 0.017 0.000 0.854 15 S N -0.935 114.762 115.700 -0.005 0.000 2.675 15 S HA -0.245 4.226 4.470 0.000 0.000 0.258 15 S C 0.596 175.183 174.600 -0.022 0.000 1.282 15 S CA 1.043 59.235 58.200 -0.013 0.000 1.471 15 S CB -1.775 61.419 63.200 -0.010 0.000 1.848 15 S HN 0.526 nan 8.310 nan 0.000 0.655 16 Q N 2.080 121.867 119.800 -0.023 0.000 2.407 16 Q HA 0.510 4.850 4.340 0.000 0.000 0.214 16 Q C 0.625 176.594 176.000 -0.051 0.000 1.043 16 Q CA 0.811 56.594 55.803 -0.034 0.000 0.983 16 Q CB 0.829 29.549 28.738 -0.030 0.000 1.211 16 Q HN 0.789 nan 8.270 nan 0.000 0.564 17 T N -1.342 113.173 114.554 -0.065 0.000 2.795 17 T HA 0.428 4.778 4.350 0.000 0.000 0.282 17 T C -0.205 174.427 174.700 -0.114 0.000 0.980 17 T CA -0.945 61.102 62.100 -0.089 0.000 1.012 17 T CB 0.568 69.382 68.868 -0.091 0.000 0.936 17 T HN 0.344 nan 8.240 nan 0.000 0.457 18 L N 3.322 124.456 121.223 -0.150 0.000 2.410 18 L HA 0.601 4.941 4.340 0.000 0.000 0.273 18 L C -0.186 176.545 176.870 -0.232 0.000 1.152 18 L CA 0.548 55.263 54.840 -0.210 0.000 0.855 18 L CB 0.857 42.739 42.059 -0.294 0.000 1.129 18 L HN 0.798 nan 8.230 nan 0.000 0.463 19 S N 5.902 121.472 115.700 -0.217 0.000 2.707 19 S HA 0.711 5.181 4.470 0.000 0.000 0.303 19 S C -0.764 173.723 174.600 -0.188 0.000 1.132 19 S CA -0.552 57.532 58.200 -0.194 0.000 1.046 19 S CB 0.663 63.780 63.200 -0.138 0.000 1.004 19 S HN 0.601 nan 8.310 nan 0.000 0.483 20 L N 2.401 123.486 121.223 -0.230 0.000 2.341 20 L HA 0.681 5.021 4.340 0.000 0.000 0.267 20 L C -0.213 176.723 176.870 0.110 0.000 1.009 20 L CA -0.738 54.015 54.840 -0.145 0.000 0.819 20 L CB 2.490 44.317 42.059 -0.386 0.000 1.323 20 L HN 0.434 nan 8.230 nan 0.000 0.425 21 T N 0.135 114.852 114.554 0.271 0.000 2.856 21 T HA 0.292 4.642 4.350 0.000 0.000 0.283 21 T C -1.035 173.881 174.700 0.361 0.000 1.008 21 T CA -0.367 61.965 62.100 0.388 0.000 0.997 21 T CB 1.804 70.890 68.868 0.364 0.000 0.992 21 T HN 0.616 nan 8.240 nan 0.000 0.454 22 c N 3.768 122.502 118.600 0.222 0.000 2.293 22 c HA 0.642 5.213 4.570 0.000 0.000 0.323 22 c C 0.356 174.383 174.090 -0.106 0.000 1.240 22 c CA -0.286 56.039 56.329 -0.006 0.000 1.497 22 c CB -1.077 41.233 42.510 -0.332 0.000 2.171 22 c HN 0.922 nan 8.230 nan 0.000 0.465 23 T N 5.106 119.621 114.554 -0.064 0.000 2.806 23 T HA 0.489 4.839 4.350 0.000 0.000 0.290 23 T C -0.215 174.416 174.700 -0.114 0.000 0.966 23 T CA -0.164 61.878 62.100 -0.096 0.000 1.060 23 T CB 1.318 70.156 68.868 -0.051 0.000 0.927 23 T HN 0.601 nan 8.240 nan 0.000 0.485 24 V N 3.242 123.046 119.914 -0.184 0.000 2.715 24 V HA 0.831 4.952 4.120 0.000 0.000 0.310 24 V C -0.380 175.547 176.094 -0.278 0.000 1.054 24 V CA -0.469 61.685 62.300 -0.244 0.000 0.928 24 V CB 2.238 33.788 31.823 -0.455 0.000 1.007 24 V HN 1.121 nan 8.190 nan 0.000 0.437 25 S N 2.006 117.572 115.700 -0.224 0.000 2.550 25 S HA 0.774 5.244 4.470 0.000 0.000 0.270 25 S C 0.215 174.749 174.600 -0.109 0.000 1.145 25 S CA 0.093 58.171 58.200 -0.203 0.000 0.852 25 S CB 1.801 64.931 63.200 -0.117 0.000 1.119 25 S HN 2.231 nan 8.310 nan 0.000 0.465 26 G N 0.429 109.166 108.800 -0.104 0.000 2.176 26 G HA2 -0.009 3.951 3.960 0.000 0.000 0.232 26 G HA3 -0.009 3.951 3.960 0.000 0.000 0.232 26 G C -0.212 174.763 174.900 0.125 0.000 0.986 26 G CA 0.364 45.464 45.100 -0.001 0.000 0.643 26 G HN 2.070 nan 8.290 nan 0.000 0.522 27 F N -0.922 118.947 119.950 -0.136 0.000 2.807 27 F HA 0.759 5.286 4.527 0.000 0.000 0.316 27 F C -0.327 175.410 175.800 -0.105 0.000 1.162 27 F CA -0.825 57.102 58.000 -0.123 0.000 0.910 27 F CB 0.716 39.627 39.000 -0.148 0.000 1.314 27 F HN 0.682 nan 8.300 nan 0.000 0.454 28 S N 1.470 117.173 115.700 0.005 0.000 2.525 28 S HA 0.487 4.957 4.470 0.000 0.000 0.290 28 S C 0.196 174.769 174.600 -0.045 0.000 1.152 28 S CA -0.698 57.434 58.200 -0.113 0.000 1.072 28 S CB 1.624 64.798 63.200 -0.043 0.000 1.027 28 S HN 0.721 nan 8.310 nan 0.000 0.500 29 L N 3.051 124.186 121.223 -0.146 0.000 2.291 29 L HA 0.048 4.388 4.340 0.000 0.000 0.214 29 L C 2.513 179.378 176.870 -0.008 0.000 1.120 29 L CA 1.578 56.374 54.840 -0.073 0.000 0.799 29 L CB -1.948 40.033 42.059 -0.131 0.000 0.925 29 L HN 0.887 nan 8.230 nan 0.000 0.446 30 T N -2.380 112.170 114.554 -0.007 0.000 2.995 30 T HA -0.049 4.301 4.350 0.000 0.000 0.269 30 T C 1.818 176.543 174.700 0.042 0.000 1.091 30 T CA 1.227 63.337 62.100 0.016 0.000 1.128 30 T CB 0.068 68.938 68.868 0.003 0.000 0.891 30 T HN 0.196 nan 8.240 nan 0.000 0.492 31 S N 0.330 116.059 115.700 0.049 0.000 2.632 31 S HA 0.255 4.725 4.470 0.000 0.000 0.237 31 S C 0.519 175.156 174.600 0.062 0.000 1.037 31 S CA -0.567 57.666 58.200 0.056 0.000 1.009 31 S CB 0.454 63.675 63.200 0.036 0.000 0.974 31 S HN 0.419 nan 8.310 nan 0.000 0.544 32 N N 1.285 120.025 118.700 0.067 0.000 2.890 32 N HA 0.498 5.238 4.740 0.000 0.000 0.317 32 N C -0.839 174.636 175.510 -0.058 0.000 1.355 32 N CA -0.371 52.683 53.050 0.006 0.000 0.803 32 N CB 1.587 40.077 38.487 0.004 0.000 1.465 32 N HN 0.232 nan 8.380 nan 0.000 0.591 33 S N -0.797 114.751 115.700 -0.254 0.000 2.570 33 S HA 0.679 5.149 4.470 0.000 0.000 0.286 33 S C -0.945 173.462 174.600 -0.322 0.000 1.099 33 S CA -0.609 57.304 58.200 -0.479 0.000 0.913 33 S CB 1.392 63.811 63.200 -1.302 0.000 1.085 33 S HN 0.232 nan 8.310 nan 0.000 0.480 34 V N 3.592 123.284 119.914 -0.371 0.000 2.540 34 V HA 0.570 4.690 4.120 0.000 0.000 0.302 34 V C -0.599 175.216 176.094 -0.464 0.000 1.035 34 V CA -0.550 61.583 62.300 -0.280 0.000 0.873 34 V CB 1.465 33.142 31.823 -0.242 0.000 0.992 34 V HN 0.966 nan 8.190 nan 0.000 0.428 35 H N 1.830 120.765 119.070 -0.225 0.000 2.747 35 H HA 0.407 4.963 4.556 0.000 0.000 0.371 35 H C -1.599 173.556 175.328 -0.289 0.000 1.161 35 H CA -0.575 55.413 56.048 -0.101 0.000 1.167 35 H CB 2.196 32.087 29.762 0.214 0.000 1.732 35 H HN 0.629 nan 8.280 nan 0.000 0.544 36 W N 1.563 122.888 121.300 0.042 0.000 2.429 36 W HA 0.464 5.124 4.660 0.000 0.000 0.314 36 W C -0.539 175.986 176.519 0.010 0.000 1.062 36 W CA -0.500 56.870 57.345 0.041 0.000 1.211 36 W CB 1.306 30.807 29.460 0.069 0.000 1.305 36 W HN 0.113 nan 8.180 nan 0.000 0.476 37 V N 4.659 124.741 119.914 0.281 0.000 2.555 37 V HA 0.628 4.748 4.120 0.000 0.000 0.302 37 V C 0.040 176.366 176.094 0.386 0.000 1.038 37 V CA -1.236 61.218 62.300 0.257 0.000 0.887 37 V CB 1.574 33.503 31.823 0.176 0.000 0.991 37 V HN 0.611 nan 8.190 nan 0.000 0.434 38 R N 3.070 123.688 120.500 0.197 0.000 2.919 38 R HA 0.839 5.179 4.340 0.000 0.000 0.260 38 R C -0.954 175.379 176.300 0.054 0.000 1.067 38 R CA -0.969 55.113 56.100 -0.031 0.000 1.003 38 R CB 2.004 31.980 30.300 -0.540 0.000 1.192 38 R HN 0.605 nan 8.270 nan 0.000 0.488 39 Q N 1.289 121.078 119.800 -0.019 0.000 2.709 39 Q HA 0.345 4.686 4.340 0.000 0.000 0.232 39 Q C -2.685 173.310 176.000 -0.007 0.000 0.856 39 Q CA -1.987 53.856 55.803 0.066 0.000 0.788 39 Q CB 2.339 31.224 28.738 0.245 0.000 1.386 39 Q HN 0.478 nan 8.270 nan 0.000 0.453 40 P HA 0.149 nan 4.420 nan 0.000 0.269 40 P C -2.583 174.732 177.300 0.025 0.000 1.209 40 P CA -1.010 62.088 63.100 -0.003 0.000 0.776 40 P CB 0.121 31.826 31.700 0.008 0.000 0.876 41 P HA 0.040 nan 4.420 nan 0.000 0.263 41 P C 1.029 178.357 177.300 0.046 0.000 1.195 41 P CA 1.271 64.398 63.100 0.044 0.000 0.762 41 P CB -0.022 31.711 31.700 0.056 0.000 0.799 42 G N 1.839 110.666 108.800 0.045 0.000 2.184 42 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 42 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 42 G C 0.280 175.201 174.900 0.035 0.000 0.975 42 G CA 0.112 45.236 45.100 0.040 0.000 0.642 42 G HN 0.516 nan 8.290 nan 0.000 0.536 43 K N 0.411 120.833 120.400 0.036 0.000 2.211 43 K HA 0.611 4.931 4.320 0.000 0.000 0.237 43 K C 0.990 177.610 176.600 0.033 0.000 1.002 43 K CA -0.152 56.154 56.287 0.033 0.000 0.885 43 K CB 1.308 33.827 32.500 0.032 0.000 1.136 43 K HN 0.233 nan 8.250 nan 0.000 0.448 44 G N 0.355 109.175 108.800 0.032 0.000 2.621 44 G HA2 0.338 4.298 3.960 0.000 0.000 0.271 44 G HA3 0.338 4.298 3.960 0.000 0.000 0.271 44 G C -0.102 174.826 174.900 0.046 0.000 1.236 44 G CA -0.708 44.410 45.100 0.030 0.000 0.958 44 G HN 0.345 nan 8.290 nan 0.000 0.512 45 L N -0.271 120.978 121.223 0.043 0.000 2.417 45 L HA 0.400 4.740 4.340 0.000 0.000 0.268 45 L C 0.427 177.358 176.870 0.102 0.000 1.158 45 L CA -0.012 54.874 54.840 0.075 0.000 0.819 45 L CB 1.100 43.187 42.059 0.046 0.000 1.112 45 L HN 0.620 nan 8.230 nan 0.000 0.458 46 E N 2.181 122.462 120.200 0.134 0.000 2.317 46 E HA 0.095 4.445 4.350 0.000 0.000 0.270 46 E C -1.531 175.191 176.600 0.202 0.000 0.899 46 E CA -0.754 55.737 56.400 0.151 0.000 0.814 46 E CB 1.001 30.760 29.700 0.099 0.000 1.296 46 E HN 0.476 nan 8.360 nan 0.000 0.404 47 W N 6.760 128.092 121.300 0.054 0.000 2.223 47 W HA 0.078 4.738 4.660 0.000 0.000 0.334 47 W C 0.219 176.817 176.519 0.131 0.000 1.334 47 W CA 0.378 57.758 57.345 0.058 0.000 1.246 47 W CB 0.640 30.122 29.460 0.037 0.000 1.184 47 W HN 0.724 nan 8.180 nan 0.000 0.563 48 M N 4.095 123.384 119.600 -0.518 0.000 3.101 48 M HA 0.417 4.897 4.480 0.000 0.000 0.236 48 M C 0.986 176.745 176.300 -0.901 0.000 1.538 48 M CA 0.930 55.964 55.300 -0.443 0.000 1.309 48 M CB 0.034 32.573 32.600 -0.103 0.000 1.141 48 M HN 0.510 nan 8.290 nan 0.000 0.579 49 G N -0.801 107.415 108.800 -0.972 0.000 2.430 49 G HA2 0.544 4.504 3.960 0.000 0.000 0.300 49 G HA3 0.544 4.504 3.960 0.000 0.000 0.300 49 G C -1.769 173.095 174.900 -0.060 0.000 1.330 49 G CA -0.184 44.509 45.100 -0.677 0.000 0.813 49 G HN 0.464 nan 8.290 nan 0.000 0.487 50 G N -1.425 107.379 108.800 0.006 0.000 2.660 50 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 50 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 50 G C -1.833 172.834 174.900 -0.387 0.000 1.432 50 G CA -0.516 44.280 45.100 -0.507 0.000 0.807 50 G HN 1.103 nan 8.290 nan 0.000 0.485 51 I N -0.260 120.014 120.570 -0.494 0.000 2.474 51 I HA 0.680 4.850 4.170 0.000 0.000 0.294 51 I C -0.864 175.023 176.117 -0.383 0.000 1.005 51 I CA -1.076 60.074 61.300 -0.249 0.000 1.113 51 I CB 1.410 39.355 38.000 -0.092 0.000 1.289 51 I HN 0.583 nan 8.210 nan 0.000 0.436 52 W N 4.335 125.618 121.300 -0.028 0.000 2.367 52 W HA 0.494 5.154 4.660 0.000 0.000 0.369 52 W C 1.581 178.101 176.519 0.002 0.000 1.276 52 W CA 0.116 57.464 57.345 0.005 0.000 1.415 52 W CB 0.632 30.118 29.460 0.042 0.000 1.306 52 W HN 0.610 nan 8.180 nan 0.000 0.669 53 G N 0.278 109.256 108.800 0.297 0.000 2.440 53 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 53 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 53 G C 0.875 175.851 174.900 0.126 0.000 1.154 53 G CA 1.531 46.725 45.100 0.157 0.000 0.767 53 G HN 0.594 nan 8.290 nan 0.000 0.552 54 D N -0.968 119.526 120.400 0.156 0.000 2.328 54 D HA 0.266 4.906 4.640 0.000 0.000 0.221 54 D C 1.635 177.999 176.300 0.106 0.000 1.072 54 D CA 0.678 54.742 54.000 0.107 0.000 0.850 54 D CB -0.288 40.564 40.800 0.086 0.000 0.922 54 D HN 0.538 nan 8.370 nan 0.000 0.516 55 G N 0.103 108.982 108.800 0.132 0.000 2.213 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 55 G C -0.227 174.751 174.900 0.130 0.000 0.992 55 G CA -0.122 45.044 45.100 0.110 0.000 0.632 55 G HN 0.407 nan 8.290 nan 0.000 0.511 56 D N 2.072 122.572 120.400 0.168 0.000 2.488 56 D HA 0.467 5.107 4.640 0.000 0.000 0.238 56 D C 1.093 177.526 176.300 0.222 0.000 1.138 56 D CA 1.508 55.608 54.000 0.167 0.000 0.873 56 D CB 0.894 41.775 40.800 0.135 0.000 1.183 56 D HN 0.493 nan 8.370 nan 0.000 0.458 57 T N -0.621 113.987 114.554 0.091 0.000 2.918 57 T HA 0.587 4.937 4.350 0.000 0.000 0.286 57 T C -0.713 173.887 174.700 -0.166 0.000 1.026 57 T CA -1.063 60.987 62.100 -0.084 0.000 1.031 57 T CB 1.979 70.709 68.868 -0.230 0.000 1.046 57 T HN 0.131 nan 8.240 nan 0.000 0.479 58 D N 0.706 120.940 120.400 -0.277 0.000 2.736 58 D HA 0.343 4.983 4.640 0.000 0.000 0.243 58 D C -1.504 174.704 176.300 -0.152 0.000 1.304 58 D CA -0.387 53.608 54.000 -0.010 0.000 0.934 58 D CB 1.171 42.293 40.800 0.536 0.000 1.382 58 D HN 0.624 nan 8.370 nan 0.000 0.571 59 Y N 1.080 121.488 120.300 0.180 0.000 2.567 59 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 59 Y C 0.845 176.766 175.900 0.036 0.000 1.106 59 Y CA -1.336 56.751 58.100 -0.021 0.000 1.157 59 Y CB 1.221 39.681 38.460 0.001 0.000 1.277 59 Y HN 0.290 nan 8.280 nan 0.000 0.490 60 N N -0.888 117.853 118.700 0.069 0.000 2.438 60 N HA 0.177 4.917 4.740 0.000 0.000 0.282 60 N C 0.233 175.845 175.510 0.169 0.000 1.037 60 N CA -0.209 52.968 53.050 0.213 0.000 0.942 60 N CB 1.707 40.346 38.487 0.253 0.000 1.136 60 N HN 0.599 nan 8.380 nan 0.000 0.481 61 S N 2.376 118.187 115.700 0.185 0.000 2.426 61 S HA -0.375 4.095 4.470 0.000 0.000 0.253 61 S C 1.890 176.543 174.600 0.089 0.000 1.104 61 S CA 2.086 60.364 58.200 0.130 0.000 1.158 61 S CB -0.916 62.357 63.200 0.120 0.000 1.043 61 S HN 0.847 nan 8.310 nan 0.000 0.443 62 A N -0.034 122.839 122.820 0.089 0.000 2.032 62 A HA -0.020 4.301 4.320 0.000 0.000 0.221 62 A C 1.787 179.391 177.584 0.033 0.000 1.165 62 A CA 1.483 53.556 52.037 0.061 0.000 0.645 62 A CB -0.355 18.686 19.000 0.068 0.000 0.807 62 A HN 0.551 nan 8.150 nan 0.000 0.453 63 L N -3.054 118.182 121.223 0.022 0.000 3.086 63 L HA 0.187 4.527 4.340 0.000 0.000 0.274 63 L C 1.670 178.495 176.870 -0.075 0.000 1.184 63 L CA 0.076 54.901 54.840 -0.025 0.000 1.002 63 L CB 0.095 42.134 42.059 -0.034 0.000 1.383 63 L HN 0.104 nan 8.230 nan 0.000 0.582 64 K N 1.928 122.312 120.400 -0.026 0.000 2.044 64 K HA -0.298 4.022 4.320 0.000 0.000 0.224 64 K C 2.211 178.728 176.600 -0.138 0.000 1.056 64 K CA 2.716 58.973 56.287 -0.050 0.000 0.962 64 K CB -0.439 32.096 32.500 0.058 0.000 0.730 64 K HN 0.395 nan 8.250 nan 0.000 0.453 65 S N 0.107 115.765 115.700 -0.069 0.000 2.420 65 S HA -0.219 4.252 4.470 0.000 0.000 0.237 65 S C 1.305 175.845 174.600 -0.100 0.000 1.023 65 S CA 1.552 59.712 58.200 -0.067 0.000 0.991 65 S CB -0.549 62.632 63.200 -0.031 0.000 0.792 65 S HN 0.568 nan 8.310 nan 0.000 0.488 66 R N -0.497 119.928 120.500 -0.126 0.000 2.642 66 R HA 0.621 4.961 4.340 0.000 0.000 0.435 66 R C -0.821 175.373 176.300 -0.178 0.000 1.046 66 R CA -0.501 55.523 56.100 -0.126 0.000 1.103 66 R CB -0.131 30.121 30.300 -0.081 0.000 1.425 66 R HN 0.316 nan 8.270 nan 0.000 0.586 67 L N 0.700 121.749 121.223 -0.289 0.000 2.401 67 L HA 0.604 4.944 4.340 0.000 0.000 0.266 67 L C -1.297 175.255 176.870 -0.530 0.000 0.991 67 L CA -0.367 54.252 54.840 -0.368 0.000 0.818 67 L CB 2.528 44.358 42.059 -0.380 0.000 1.321 67 L HN 0.188 nan 8.230 nan 0.000 0.413 68 S N 5.132 120.657 115.700 -0.291 0.000 2.720 68 S HA 0.688 5.158 4.470 0.000 0.000 0.278 68 S C -1.236 173.411 174.600 0.078 0.000 1.172 68 S CA -0.494 57.637 58.200 -0.115 0.000 1.019 68 S CB 0.531 63.683 63.200 -0.080 0.000 1.049 68 S HN 0.490 nan 8.310 nan 0.000 0.483 69 I N 4.421 125.178 120.570 0.312 0.000 2.378 69 I HA 0.555 4.725 4.170 0.000 0.000 0.291 69 I C 0.373 176.640 176.117 0.251 0.000 0.992 69 I CA -0.277 61.198 61.300 0.291 0.000 1.154 69 I CB 2.089 40.295 38.000 0.343 0.000 1.315 69 I HN 0.783 nan 8.210 nan 0.000 0.448 70 S N 6.413 122.271 115.700 0.263 0.000 2.911 70 S HA 0.872 5.342 4.470 0.000 0.000 0.319 70 S C -0.714 174.024 174.600 0.231 0.000 1.154 70 S CA -0.910 57.438 58.200 0.246 0.000 0.857 70 S CB 2.426 65.783 63.200 0.261 0.000 1.279 70 S HN 0.765 nan 8.310 nan 0.000 0.593 71 R N -0.444 120.188 120.500 0.220 0.000 2.692 71 R HA 0.609 4.949 4.340 0.000 0.000 0.269 71 R C -2.444 173.949 176.300 0.155 0.000 1.030 71 R CA -0.700 55.419 56.100 0.032 0.000 0.882 71 R CB 1.105 31.373 30.300 -0.053 0.000 1.250 71 R HN 0.565 nan 8.270 nan 0.000 0.465 72 D N 1.707 122.140 120.400 0.057 0.000 2.446 72 D HA 0.119 4.760 4.640 0.000 0.000 0.251 72 D C 0.562 176.856 176.300 -0.010 0.000 1.137 72 D CA -0.397 53.675 54.000 0.120 0.000 0.890 72 D CB 1.811 42.776 40.800 0.275 0.000 1.071 72 D HN 0.669 nan 8.370 nan 0.000 0.528 73 T N -0.371 114.174 114.554 -0.013 0.000 2.962 73 T HA -0.165 4.185 4.350 0.000 0.000 0.270 73 T C 1.726 176.395 174.700 -0.051 0.000 1.088 73 T CA 1.268 63.337 62.100 -0.051 0.000 1.127 73 T CB -0.122 68.726 68.868 -0.034 0.000 0.883 73 T HN 0.260 nan 8.240 nan 0.000 0.493 74 S N 0.973 116.661 115.700 -0.020 0.000 2.561 74 S HA 0.121 4.591 4.470 0.000 0.000 0.225 74 S C 1.457 176.042 174.600 -0.025 0.000 0.977 74 S CA -0.078 58.111 58.200 -0.020 0.000 0.926 74 S CB -0.245 62.954 63.200 -0.002 0.000 0.769 74 S HN 0.553 nan 8.310 nan 0.000 0.533 75 K N 0.695 121.078 120.400 -0.029 0.000 2.501 75 K HA 0.247 4.567 4.320 0.000 0.000 0.204 75 K C -0.461 176.088 176.600 -0.085 0.000 1.067 75 K CA -0.307 55.960 56.287 -0.033 0.000 1.060 75 K CB 0.313 32.823 32.500 0.018 0.000 0.873 75 K HN 0.162 nan 8.250 nan 0.000 0.540 76 N N 2.601 121.222 118.700 -0.131 0.000 2.740 76 N HA -0.175 4.565 4.740 0.000 0.000 0.248 76 N C -0.986 174.383 175.510 -0.235 0.000 1.062 76 N CA 1.083 54.009 53.050 -0.206 0.000 0.704 76 N CB -0.880 37.477 38.487 -0.216 0.000 0.968 76 N HN 0.483 nan 8.380 nan 0.000 0.547 77 Q N -0.399 119.238 119.800 -0.271 0.000 2.356 77 Q HA 0.664 5.004 4.340 0.000 0.000 0.270 77 Q C -0.568 175.020 176.000 -0.686 0.000 1.058 77 Q CA -0.713 54.821 55.803 -0.449 0.000 0.802 77 Q CB 2.726 31.196 28.738 -0.448 0.000 1.303 77 Q HN 0.005 nan 8.270 nan 0.000 0.444 78 V N 3.093 122.631 119.914 -0.626 0.000 2.555 78 V HA 0.562 4.682 4.120 0.000 0.000 0.302 78 V C -0.904 174.974 176.094 -0.360 0.000 1.038 78 V CA -0.566 61.441 62.300 -0.488 0.000 0.887 78 V CB 1.161 32.856 31.823 -0.213 0.000 0.991 78 V HN 0.592 nan 8.190 nan 0.000 0.434 79 F N 4.154 124.264 119.950 0.266 0.000 2.523 79 F HA 0.771 5.298 4.527 0.000 0.000 0.329 79 F C -0.330 175.551 175.800 0.135 0.000 1.061 79 F CA -0.988 57.134 58.000 0.204 0.000 0.967 79 F CB 1.901 40.943 39.000 0.070 0.000 1.218 79 F HN 0.294 nan 8.300 nan 0.000 0.480 80 L N 2.679 123.893 121.223 -0.015 0.000 2.404 80 L HA 0.570 4.910 4.340 0.000 0.000 0.272 80 L C -1.371 175.310 176.870 -0.316 0.000 0.980 80 L CA -0.506 54.078 54.840 -0.427 0.000 0.836 80 L CB 1.314 42.524 42.059 -1.415 0.000 1.238 80 L HN 0.474 nan 8.230 nan 0.000 0.408 81 K N 4.908 125.184 120.400 -0.207 0.000 2.207 81 K HA 0.902 5.222 4.320 0.000 0.000 0.255 81 K C -1.541 174.937 176.600 -0.204 0.000 0.941 81 K CA -0.396 55.778 56.287 -0.189 0.000 0.825 81 K CB 1.704 34.129 32.500 -0.124 0.000 1.119 81 K HN 0.460 nan 8.250 nan 0.000 0.430 82 L N 1.878 123.087 121.223 -0.023 0.000 2.731 82 L HA 0.315 4.655 4.340 0.000 0.000 0.256 82 L C -1.406 175.469 176.870 0.009 0.000 0.947 82 L CA -0.772 54.063 54.840 -0.007 0.000 0.914 82 L CB 2.030 44.081 42.059 -0.013 0.000 1.470 82 L HN 0.641 nan 8.230 nan 0.000 0.421 83 Q N -0.059 119.755 119.800 0.023 0.000 2.683 83 Q HA 0.488 4.828 4.340 0.000 0.000 0.302 83 Q C 0.594 176.621 176.000 0.045 0.000 1.042 83 Q CA -0.631 55.190 55.803 0.029 0.000 0.773 83 Q CB 1.159 29.911 28.738 0.023 0.000 1.508 83 Q HN 0.674 nan 8.270 nan 0.000 0.459 84 T N 1.756 116.338 114.554 0.046 0.000 2.624 84 T HA -0.188 4.162 4.350 0.000 0.000 0.268 84 T C 0.913 175.648 174.700 0.059 0.000 1.041 84 T CA 2.262 64.397 62.100 0.057 0.000 1.159 84 T CB -0.521 68.376 68.868 0.049 0.000 0.863 84 T HN 0.706 nan 8.240 nan 0.000 0.434 85 D N 1.100 121.528 120.400 0.047 0.000 2.411 85 D HA -0.106 4.534 4.640 0.000 0.000 0.226 85 D C 0.990 177.320 176.300 0.051 0.000 0.988 85 D CA 0.670 54.696 54.000 0.045 0.000 0.938 85 D CB -0.359 40.463 40.800 0.036 0.000 0.883 85 D HN 0.328 nan 8.370 nan 0.000 0.525 86 D N -0.431 120.010 120.400 0.068 0.000 2.417 86 D HA 0.005 4.645 4.640 0.000 0.000 0.207 86 D C 0.034 176.421 176.300 0.145 0.000 1.075 86 D CA 0.212 54.275 54.000 0.104 0.000 0.851 86 D CB 0.194 41.055 40.800 0.101 0.000 0.976 86 D HN 0.063 nan 8.370 nan 0.000 0.505 87 T N 1.633 116.252 114.554 0.109 0.000 2.829 87 T HA 0.448 4.798 4.350 0.000 0.000 0.293 87 T C 0.176 174.919 174.700 0.072 0.000 0.970 87 T CA 0.142 62.311 62.100 0.114 0.000 1.168 87 T CB 0.720 69.648 68.868 0.100 0.000 0.911 87 T HN 0.128 nan 8.240 nan 0.000 0.535 88 A N 3.895 126.760 122.820 0.076 0.000 2.511 88 A HA 0.699 5.019 4.320 0.000 0.000 0.293 88 A C -1.450 176.092 177.584 -0.069 0.000 1.098 88 A CA -0.858 51.135 52.037 -0.074 0.000 0.643 88 A CB 0.787 19.613 19.000 -0.290 0.000 1.302 88 A HN 0.685 nan 8.150 nan 0.000 0.446 89 I N 0.798 121.265 120.570 -0.171 0.000 2.353 89 I HA 0.422 4.592 4.170 0.000 0.000 0.293 89 I C -1.329 174.571 176.117 -0.362 0.000 0.992 89 I CA -0.221 60.951 61.300 -0.213 0.000 1.268 89 I CB 1.079 38.901 38.000 -0.296 0.000 1.387 89 I HN 0.544 nan 8.210 nan 0.000 0.478 90 Y N 6.181 126.361 120.300 -0.199 0.000 2.331 90 Y HA 0.475 5.025 4.550 0.000 0.000 0.338 90 Y C -0.601 175.297 175.900 -0.002 0.000 0.992 90 Y CA -0.510 57.596 58.100 0.009 0.000 1.121 90 Y CB 0.927 39.437 38.460 0.082 0.000 1.184 90 Y HN 0.278 nan 8.280 nan 0.000 0.469 91 F N 2.567 122.761 119.950 0.407 0.000 2.458 91 F HA 0.511 5.038 4.527 0.000 0.000 0.336 91 F C 0.099 175.963 175.800 0.106 0.000 1.114 91 F CA -1.216 56.958 58.000 0.291 0.000 0.987 91 F CB 0.973 40.198 39.000 0.375 0.000 1.130 91 F HN 0.494 nan 8.300 nan 0.000 0.458 92 c N 0.973 119.559 118.600 -0.023 0.000 2.401 92 c HA 0.885 5.455 4.570 0.000 0.000 0.365 92 c C 0.105 174.006 174.090 -0.315 0.000 1.250 92 c CA -0.560 55.459 56.329 -0.516 0.000 2.131 92 c CB 0.771 42.639 42.510 -1.070 0.000 2.445 92 c HN 0.949 nan 8.230 nan 0.000 0.550 93 T N 3.866 118.175 114.554 -0.408 0.000 3.172 93 T HA 0.704 5.054 4.350 0.000 0.000 0.320 93 T C -3.167 171.446 174.700 -0.144 0.000 1.085 93 T CA -0.589 61.251 62.100 -0.434 0.000 1.052 93 T CB 1.888 70.058 68.868 -1.163 0.000 1.107 93 T HN 0.758 nan 8.240 nan 0.000 0.458 94 P HA 0.559 nan 4.420 nan 0.000 0.283 94 P C -1.037 176.128 177.300 -0.225 0.000 1.271 94 P CA -0.864 62.141 63.100 -0.159 0.000 0.841 94 P CB 1.289 32.729 31.700 -0.432 0.000 1.122 95 L N 2.266 123.293 121.223 -0.327 0.000 2.277 95 L HA 0.473 4.813 4.340 0.000 0.000 0.284 95 L C 0.359 176.972 176.870 -0.429 0.000 1.028 95 L CA -0.825 53.725 54.840 -0.482 0.000 0.835 95 L CB 0.743 42.454 42.059 -0.580 0.000 1.215 95 L HN 0.325 nan 8.230 nan 0.000 0.425 96 I N 1.894 122.225 120.570 -0.399 0.000 2.359 96 I HA 0.660 4.830 4.170 0.000 0.000 0.284 96 I C 0.972 176.936 176.117 -0.254 0.000 1.018 96 I CA 0.268 61.362 61.300 -0.343 0.000 1.173 96 I CB 1.197 38.921 38.000 -0.461 0.000 1.326 96 I HN 0.720 nan 8.210 nan 0.000 0.462 97 G N 3.988 112.640 108.800 -0.247 0.000 2.196 97 G HA2 -0.264 3.697 3.960 0.000 0.000 0.268 97 G HA3 -0.264 3.697 3.960 0.000 0.000 0.268 97 G C 0.347 175.089 174.900 -0.263 0.000 0.975 97 G CA 0.516 45.492 45.100 -0.207 0.000 0.648 97 G HN 0.889 nan 8.290 nan 0.000 0.538 98 S N -2.403 113.067 115.700 -0.384 0.000 2.685 98 S HA 0.651 5.121 4.470 0.000 0.000 0.282 98 S C -1.108 173.154 174.600 -0.563 0.000 1.159 98 S CA -0.650 57.337 58.200 -0.355 0.000 0.833 98 S CB 1.113 64.194 63.200 -0.199 0.000 1.151 98 S HN 0.355 nan 8.310 nan 0.000 0.485 99 W N 1.543 122.746 121.300 -0.162 0.000 1.948 99 W HA 0.518 5.179 4.660 0.000 0.000 0.335 99 W C -1.017 175.284 176.519 -0.362 0.000 0.753 99 W CA -0.313 56.901 57.345 -0.219 0.000 2.601 99 W CB -0.093 29.293 29.460 -0.124 0.000 2.143 99 W HN 0.347 nan 8.180 nan 0.000 0.636 100 F N 1.613 121.548 119.950 -0.025 0.000 2.686 100 F HA 0.135 4.662 4.527 0.000 0.000 0.365 100 F C 0.802 176.642 175.800 0.067 0.000 1.196 100 F CA -1.033 56.929 58.000 -0.064 0.000 1.198 100 F CB 0.507 39.438 39.000 -0.115 0.000 1.454 100 F HN -0.044 nan 8.300 nan 0.000 0.539 101 D N 0.120 120.514 120.400 -0.011 0.000 2.289 101 D HA -0.014 4.626 4.640 0.000 0.000 0.207 101 D C 0.108 176.193 176.300 -0.358 0.000 0.966 101 D CA 0.715 54.586 54.000 -0.215 0.000 0.868 101 D CB 0.002 40.533 40.800 -0.448 0.000 0.943 101 D HN 0.130 nan 8.370 nan 0.000 0.514 102 F N -0.720 119.292 119.950 0.104 0.000 2.508 102 F HA 0.541 5.068 4.527 0.000 0.000 0.325 102 F C -0.740 175.100 175.800 0.068 0.000 1.090 102 F CA -1.047 57.020 58.000 0.112 0.000 0.945 102 F CB 1.526 40.503 39.000 -0.039 0.000 1.156 102 F HN -0.259 nan 8.300 nan 0.000 0.463 103 W N 0.770 122.185 121.300 0.191 0.000 3.129 103 W HA 0.610 5.270 4.660 0.000 0.000 0.333 103 W C 0.141 176.753 176.519 0.154 0.000 1.141 103 W CA -1.250 56.167 57.345 0.120 0.000 1.224 103 W CB 1.738 31.212 29.460 0.024 0.000 1.393 103 W HN 0.723 nan 8.180 nan 0.000 0.499 104 G N 2.930 111.934 108.800 0.340 0.000 2.636 104 G HA2 0.269 4.229 3.960 0.000 0.000 0.246 104 G HA3 0.269 4.229 3.960 0.000 0.000 0.246 104 G C -1.368 173.768 174.900 0.392 0.000 1.216 104 G CA -0.751 44.519 45.100 0.284 0.000 0.854 104 G HN 0.315 nan 8.290 nan 0.000 0.572 105 P HA 0.074 nan 4.420 nan 0.000 0.218 105 P C 0.908 178.329 177.300 0.202 0.000 1.149 105 P CA 1.507 64.748 63.100 0.235 0.000 0.817 105 P CB 0.046 31.822 31.700 0.125 0.000 0.785 106 G N -0.636 108.211 108.800 0.078 0.000 2.674 106 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 106 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 106 G C -0.831 173.999 174.900 -0.118 0.000 1.195 106 G CA -0.489 44.456 45.100 -0.259 0.000 0.776 106 G HN 0.319 nan 8.290 nan 0.000 0.654 107 T N 0.757 115.261 114.554 -0.083 0.000 2.886 107 T HA 0.700 5.051 4.350 0.000 0.000 0.292 107 T C 0.446 175.143 174.700 -0.004 0.000 1.012 107 T CA -0.943 61.139 62.100 -0.030 0.000 0.982 107 T CB 1.861 70.734 68.868 0.008 0.000 1.018 107 T HN 0.707 nan 8.240 nan 0.000 0.451 108 M N 2.935 122.517 119.600 -0.030 0.000 2.239 108 M HA 0.289 4.769 4.480 0.000 0.000 0.348 108 M C -0.809 175.501 176.300 0.017 0.000 1.239 108 M CA -0.124 55.174 55.300 -0.004 0.000 1.114 108 M CB 0.870 33.440 32.600 -0.051 0.000 1.641 108 M HN 0.547 nan 8.290 nan 0.000 0.453 109 V N 3.631 123.597 119.914 0.088 0.000 2.447 109 V HA 0.279 4.400 4.120 0.000 0.000 0.292 109 V C -0.123 176.005 176.094 0.057 0.000 1.021 109 V CA -0.856 61.461 62.300 0.029 0.000 0.850 109 V CB 1.666 33.456 31.823 -0.055 0.000 1.005 109 V HN 0.844 nan 8.190 nan 0.000 0.426 110 T N 4.066 118.623 114.554 0.005 0.000 2.817 110 T HA 0.582 4.932 4.350 0.000 0.000 0.293 110 T C 0.383 175.122 174.700 0.065 0.000 0.964 110 T CA -0.117 62.006 62.100 0.039 0.000 1.085 110 T CB 1.418 70.276 68.868 -0.017 0.000 0.921 110 T HN 0.892 nan 8.240 nan 0.000 0.502 111 A N 3.153 126.028 122.820 0.092 0.000 2.294 111 A HA 0.667 4.987 4.320 0.000 0.000 0.316 111 A C 0.351 178.011 177.584 0.127 0.000 1.359 111 A CA -0.553 51.535 52.037 0.085 0.000 0.956 111 A CB 0.140 19.179 19.000 0.065 0.000 1.155 111 A HN 0.779 nan 8.150 nan 0.000 0.544 112 S N 1.231 117.024 115.700 0.155 0.000 2.552 112 S HA 0.455 4.925 4.470 0.000 0.000 0.272 112 S C 0.834 175.520 174.600 0.143 0.000 1.150 112 S CA 0.224 58.532 58.200 0.181 0.000 0.849 112 S CB 0.922 64.335 63.200 0.355 0.000 1.113 112 S HN 1.381 nan 8.310 nan 0.000 0.458 113 S N 2.267 118.009 115.700 0.071 0.000 2.446 113 S HA 0.363 4.833 4.470 0.000 0.000 0.225 113 S C 1.126 175.742 174.600 0.026 0.000 1.016 113 S CA 0.408 58.630 58.200 0.037 0.000 0.943 113 S CB -0.724 62.477 63.200 0.002 0.000 0.786 113 S HN 1.394 nan 8.310 nan 0.000 0.508 114 A N 2.360 125.160 122.820 -0.033 0.000 2.547 114 A HA 0.315 4.635 4.320 0.000 0.000 0.233 114 A C 0.421 178.046 177.584 0.069 0.000 1.067 114 A CA -0.109 51.844 52.037 -0.140 0.000 0.763 114 A CB 0.063 18.668 19.000 -0.659 0.000 1.007 114 A HN 0.407 nan 8.150 nan 0.000 0.506 115 Q N 0.700 120.529 119.800 0.049 0.000 2.306 115 Q HA 0.273 4.613 4.340 0.000 0.000 0.241 115 Q C 0.282 176.457 176.000 0.292 0.000 0.948 115 Q CA 0.074 55.962 55.803 0.141 0.000 0.886 115 Q CB 0.380 29.163 28.738 0.076 0.000 1.227 115 Q HN 0.745 nan 8.270 nan 0.000 0.457 116 T N 2.047 116.768 114.554 0.278 0.000 2.934 116 T HA 0.187 4.538 4.350 0.000 0.000 0.306 116 T C -0.191 174.663 174.700 0.257 0.000 1.042 116 T CA 0.436 62.720 62.100 0.307 0.000 1.145 116 T CB 0.192 69.180 68.868 0.200 0.000 0.982 116 T HN 0.384 nan 8.240 nan 0.000 0.544 117 T N 2.626 117.356 114.554 0.293 0.000 2.928 117 T HA 0.587 4.937 4.350 0.000 0.000 0.296 117 T C 0.088 174.855 174.700 0.112 0.000 1.000 117 T CA -0.674 61.534 62.100 0.180 0.000 0.989 117 T CB 1.393 70.351 68.868 0.151 0.000 1.005 117 T HN 0.791 nan 8.240 nan 0.000 0.442 118 A N 5.204 128.064 122.820 0.066 0.000 2.466 118 A HA 0.551 4.871 4.320 0.000 0.000 0.238 118 A C -2.167 175.374 177.584 -0.071 0.000 1.074 118 A CA -0.807 51.218 52.037 -0.020 0.000 0.774 118 A CB -0.331 18.683 19.000 0.022 0.000 1.015 118 A HN 0.518 nan 8.150 nan 0.000 0.498 119 P HA 0.293 nan 4.420 nan 0.000 0.284 119 P C -0.574 176.667 177.300 -0.098 0.000 1.258 119 P CA -0.386 62.667 63.100 -0.079 0.000 0.824 119 P CB 1.265 32.849 31.700 -0.194 0.000 1.038 120 S N 0.483 116.125 115.700 -0.095 0.000 2.525 120 S HA 0.398 4.869 4.470 0.000 0.000 0.278 120 S C -0.152 174.180 174.600 -0.448 0.000 1.234 120 S CA -0.492 57.538 58.200 -0.283 0.000 1.058 120 S CB 0.394 63.454 63.200 -0.232 0.000 0.983 120 S HN 0.186 nan 8.310 nan 0.000 0.495 121 V N 4.775 124.335 119.914 -0.590 0.000 2.444 121 V HA 0.472 4.593 4.120 0.000 0.000 0.294 121 V C -1.465 174.323 176.094 -0.510 0.000 1.022 121 V CA -0.665 61.378 62.300 -0.428 0.000 0.850 121 V CB 0.784 32.465 31.823 -0.236 0.000 0.992 121 V HN 0.799 nan 8.190 nan 0.000 0.426 122 Y N 5.384 125.699 120.300 0.025 0.000 2.425 122 Y HA 0.609 5.160 4.550 0.000 0.000 0.344 122 Y C -2.401 173.532 175.900 0.056 0.000 0.969 122 Y CA -3.120 55.003 58.100 0.039 0.000 1.052 122 Y CB 2.091 40.576 38.460 0.042 0.000 1.215 122 Y HN 0.436 nan 8.280 nan 0.000 0.451 123 P HA 0.278 nan 4.420 nan 0.000 0.275 123 P C -0.967 176.431 177.300 0.164 0.000 1.228 123 P CA -0.233 62.978 63.100 0.185 0.000 0.786 123 P CB 1.041 32.844 31.700 0.171 0.000 0.927 124 L N 1.827 123.135 121.223 0.141 0.000 2.318 124 L HA 0.698 5.038 4.340 0.000 0.000 0.277 124 L C 0.125 177.001 176.870 0.011 0.000 1.008 124 L CA -0.628 54.259 54.840 0.078 0.000 0.846 124 L CB 1.357 43.461 42.059 0.075 0.000 1.220 124 L HN 0.361 nan 8.230 nan 0.000 0.423 125 A N 4.455 127.286 122.820 0.017 0.000 2.365 125 A HA 0.862 5.182 4.320 0.000 0.000 0.318 125 A C -2.574 175.014 177.584 0.007 0.000 1.091 125 A CA -1.716 50.307 52.037 -0.025 0.000 0.763 125 A CB 1.062 20.134 19.000 0.121 0.000 1.248 125 A HN 0.421 nan 8.150 nan 0.000 0.442 126 P HA 0.042 nan 4.420 nan 0.000 0.261 126 P C 0.736 178.075 177.300 0.064 0.000 1.158 126 P CA 1.394 64.507 63.100 0.023 0.000 0.758 126 P CB 0.821 32.552 31.700 0.051 0.000 0.763 127 G N 1.551 110.376 108.800 0.042 0.000 2.508 127 G HA2 0.118 4.079 3.960 0.000 0.000 0.217 127 G HA3 0.118 4.079 3.960 0.000 0.000 0.217 127 G C -0.720 174.205 174.900 0.043 0.000 2.004 127 G CA 0.056 45.183 45.100 0.046 0.000 0.750 127 G HN 0.530 nan 8.290 nan 0.000 0.730 128 C N 1.189 120.506 119.300 0.028 0.000 2.281 128 C HA 0.868 5.328 4.460 0.000 0.000 0.323 128 C C 0.653 175.657 174.990 0.023 0.000 1.270 128 C CA 0.160 59.194 59.018 0.027 0.000 1.559 128 C CB -0.113 27.637 27.740 0.017 0.000 2.239 128 C HN 1.154 nan 8.230 nan 0.000 0.488 136 S N 2.308 118.030 115.700 0.038 0.000 2.419 136 S HA 0.037 4.507 4.470 0.000 0.000 0.233 136 S C 0.821 175.453 174.600 0.054 0.000 1.016 136 S CA 0.866 59.093 58.200 0.047 0.000 0.974 136 S CB -0.406 62.815 63.200 0.034 0.000 0.786 136 S HN 0.718 nan 8.310 nan 0.000 0.492 137 T N 3.301 117.876 114.554 0.035 0.000 2.767 137 T HA 0.600 4.950 4.350 0.000 0.000 0.284 137 T C -0.308 174.396 174.700 0.008 0.000 0.973 137 T CA -0.575 61.538 62.100 0.022 0.000 0.996 137 T CB 1.541 70.411 68.868 0.003 0.000 0.927 137 T HN 0.345 nan 8.240 nan 0.000 0.456 138 V N 1.649 121.560 119.914 -0.005 0.000 2.581 138 V HA 0.734 4.854 4.120 0.000 0.000 0.303 138 V C -0.003 175.996 176.094 -0.157 0.000 1.041 138 V CA -0.701 61.559 62.300 -0.066 0.000 0.907 138 V CB 1.628 33.417 31.823 -0.057 0.000 0.994 138 V HN 0.770 nan 8.190 nan 0.000 0.442 139 T N 6.884 121.342 114.554 -0.161 0.000 2.780 139 T HA 0.652 5.002 4.350 0.000 0.000 0.294 139 T C -0.081 174.453 174.700 -0.276 0.000 0.949 139 T CA -0.060 61.925 62.100 -0.192 0.000 1.074 139 T CB 0.646 69.441 68.868 -0.122 0.000 0.910 139 T HN 0.639 nan 8.240 nan 0.000 0.501 140 L N 1.689 122.695 121.223 -0.361 0.000 2.271 140 L HA 0.956 5.296 4.340 0.000 0.000 0.265 140 L C 0.672 177.400 176.870 -0.236 0.000 1.013 140 L CA -1.028 53.580 54.840 -0.386 0.000 0.820 140 L CB 1.928 43.640 42.059 -0.578 0.000 1.352 140 L HN 0.802 nan 8.230 nan 0.000 0.443 141 G N -0.915 107.860 108.800 -0.043 0.000 2.646 141 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 141 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 141 G C -2.265 172.875 174.900 0.400 0.000 1.445 141 G CA -0.339 44.875 45.100 0.191 0.000 0.814 141 G HN 0.554 nan 8.290 nan 0.000 0.495 142 c N 0.931 119.820 118.600 0.482 0.000 2.351 142 c HA 0.700 5.270 4.570 0.000 0.000 0.326 142 c C 0.239 174.455 174.090 0.210 0.000 1.272 142 c CA -0.561 55.934 56.329 0.277 0.000 1.650 142 c CB 0.341 42.899 42.510 0.079 0.000 2.257 142 c HN 0.671 nan 8.230 nan 0.000 0.505 143 L N 5.363 126.697 121.223 0.184 0.000 2.272 143 L HA 0.587 4.927 4.340 0.000 0.000 0.289 143 L C -0.871 176.084 176.870 0.142 0.000 1.032 143 L CA -0.125 54.831 54.840 0.192 0.000 0.810 143 L CB 1.114 43.325 42.059 0.253 0.000 1.205 143 L HN 0.461 nan 8.230 nan 0.000 0.422 144 V N 5.843 125.836 119.914 0.131 0.000 2.293 144 V HA 0.370 4.491 4.120 0.000 0.000 0.275 144 V C 0.007 176.228 176.094 0.211 0.000 1.021 144 V CA -0.639 61.709 62.300 0.080 0.000 0.815 144 V CB 1.223 33.043 31.823 -0.004 0.000 1.025 144 V HN 0.628 nan 8.190 nan 0.000 0.448 145 K N 3.083 123.591 120.400 0.181 0.000 2.292 145 K HA 0.616 4.937 4.320 0.000 0.000 0.257 145 K C 0.615 177.335 176.600 0.201 0.000 0.940 145 K CA 0.153 56.574 56.287 0.223 0.000 0.811 145 K CB 1.683 34.334 32.500 0.252 0.000 1.120 145 K HN 0.943 nan 8.250 nan 0.000 0.428 146 G N 3.684 112.586 108.800 0.170 0.000 2.248 146 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 146 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 146 G C -0.856 174.116 174.900 0.119 0.000 1.085 146 G CA 0.629 45.786 45.100 0.094 0.000 0.845 146 G HN 0.662 nan 8.290 nan 0.000 0.494 147 Y N -1.672 118.664 120.300 0.060 0.000 2.446 147 Y HA 0.876 5.426 4.550 0.000 0.000 0.338 147 Y C -0.587 175.471 175.900 0.263 0.000 1.055 147 Y CA -3.138 54.953 58.100 -0.015 0.000 1.101 147 Y CB 1.546 39.816 38.460 -0.316 0.000 1.221 147 Y HN 0.373 nan 8.280 nan 0.000 0.460 148 F N 3.443 123.499 119.950 0.177 0.000 2.601 148 F HA 0.708 5.235 4.527 0.000 0.000 0.309 148 F C -2.879 173.164 175.800 0.405 0.000 1.089 148 F CA -2.856 55.307 58.000 0.272 0.000 0.940 148 F CB 2.397 41.488 39.000 0.151 0.000 1.273 148 F HN 0.376 nan 8.300 nan 0.000 0.450 149 P HA 0.006 nan 4.420 nan 0.000 0.270 149 P C -0.242 176.986 177.300 -0.121 0.000 1.221 149 P CA 0.186 62.865 63.100 -0.701 0.000 0.788 149 P CB 0.504 31.913 31.700 -0.486 0.000 0.904 150 E N 1.694 121.690 120.200 -0.340 0.000 2.814 150 E HA -0.077 4.273 4.350 0.000 0.000 0.296 150 E C -1.760 174.791 176.600 -0.083 0.000 1.460 150 E CA -0.101 56.164 56.400 -0.226 0.000 1.433 150 E CB -1.477 28.024 29.700 -0.331 0.000 0.925 150 E HN 0.388 nan 8.360 nan 0.000 0.552 151 P HA -0.215 nan 4.420 nan 0.000 0.250 151 P C -0.927 176.336 177.300 -0.061 0.000 1.063 151 P CA 0.823 63.878 63.100 -0.075 0.000 0.754 151 P CB 0.115 31.748 31.700 -0.111 0.000 0.628 152 V N 4.378 124.229 119.914 -0.105 0.000 2.735 152 V HA 0.427 4.547 4.120 0.000 0.000 0.310 152 V C 0.223 176.235 176.094 -0.137 0.000 1.061 152 V CA -0.171 62.006 62.300 -0.204 0.000 0.913 152 V CB 2.685 34.170 31.823 -0.564 0.000 1.005 152 V HN 0.449 nan 8.190 nan 0.000 0.428 153 T N 4.425 118.901 114.554 -0.130 0.000 2.829 153 T HA 0.659 5.009 4.350 0.000 0.000 0.282 153 T C -0.598 174.026 174.700 -0.127 0.000 0.990 153 T CA -0.039 61.998 62.100 -0.104 0.000 1.028 153 T CB 1.403 70.214 68.868 -0.095 0.000 0.951 153 T HN 0.740 nan 8.240 nan 0.000 0.460 163 S N -0.332 115.392 115.700 0.040 0.000 3.477 163 S HA -0.201 4.270 4.470 0.000 0.000 0.357 163 S C 1.392 176.010 174.600 0.030 0.000 1.083 163 S CA 1.848 60.057 58.200 0.016 0.000 1.042 163 S CB -1.259 61.949 63.200 0.013 0.000 0.911 163 S HN 1.077 nan 8.310 nan 0.000 0.490 164 G N -0.296 108.537 108.800 0.054 0.000 2.284 164 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 164 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 164 G C 0.978 175.919 174.900 0.068 0.000 1.009 164 G CA 0.844 45.977 45.100 0.056 0.000 0.625 164 G HN 1.598 nan 8.290 nan 0.000 0.501 165 A N 0.271 123.132 122.820 0.069 0.000 1.940 165 A HA 0.339 4.659 4.320 0.000 0.000 0.219 165 A C 1.409 179.037 177.584 0.073 0.000 1.176 165 A CA 1.388 53.463 52.037 0.063 0.000 0.631 165 A CB -0.218 18.818 19.000 0.060 0.000 0.814 165 A HN 0.841 nan 8.150 nan 0.000 0.446 166 L N 0.334 121.625 121.223 0.114 0.000 2.295 166 L HA 0.249 4.589 4.340 0.000 0.000 0.288 166 L C 1.107 178.051 176.870 0.123 0.000 1.079 166 L CA -0.030 54.875 54.840 0.108 0.000 0.830 166 L CB 1.281 43.421 42.059 0.135 0.000 1.200 166 L HN 0.345 nan 8.230 nan 0.000 0.438 167 S N -0.049 115.686 115.700 0.057 0.000 2.692 167 S HA -0.005 4.465 4.470 0.000 0.000 0.269 167 S C 1.611 176.205 174.600 -0.011 0.000 1.080 167 S CA 0.397 58.621 58.200 0.041 0.000 1.058 167 S CB 0.310 63.529 63.200 0.032 0.000 0.982 167 S HN 0.651 nan 8.310 nan 0.000 0.534 168 S N 1.943 117.634 115.700 -0.015 0.000 2.490 168 S HA -0.136 4.334 4.470 0.000 0.000 0.243 168 S C 0.757 175.322 174.600 -0.058 0.000 1.052 168 S CA 1.620 59.801 58.200 -0.032 0.000 1.254 168 S CB -0.616 62.571 63.200 -0.022 0.000 1.191 168 S HN 0.660 nan 8.310 nan 0.000 0.422 172 H N 2.303 121.287 119.070 -0.142 0.000 2.646 172 H HA 0.537 5.093 4.556 0.000 0.000 0.328 172 H C -0.468 174.619 175.328 -0.401 0.000 0.998 172 H CA -0.226 55.625 56.048 -0.329 0.000 1.225 172 H CB 2.253 31.757 29.762 -0.430 0.000 1.457 172 H HN 0.643 nan 8.280 nan 0.000 0.505 173 T N 4.590 118.974 114.554 -0.284 0.000 2.770 173 T HA 0.420 4.770 4.350 0.000 0.000 0.283 173 T C -0.570 174.015 174.700 -0.192 0.000 0.988 173 T CA -0.558 61.468 62.100 -0.122 0.000 0.957 173 T CB -0.091 68.803 68.868 0.042 0.000 0.930 173 T HN 0.198 nan 8.240 nan 0.000 0.443 174 F N 4.933 124.960 119.950 0.128 0.000 2.385 174 F HA 0.471 4.998 4.527 0.000 0.000 0.336 174 F C -1.638 174.226 175.800 0.106 0.000 1.100 174 F CA -2.433 55.635 58.000 0.113 0.000 1.116 174 F CB 0.360 39.424 39.000 0.107 0.000 1.166 174 F HN 0.414 nan 8.300 nan 0.000 0.511 175 P HA -0.031 nan 4.420 nan 0.000 0.261 175 P C -0.690 176.744 177.300 0.224 0.000 1.158 175 P CA 0.151 63.369 63.100 0.198 0.000 0.758 175 P CB 0.199 32.004 31.700 0.174 0.000 0.763 176 A N 3.533 126.482 122.820 0.214 0.000 2.407 176 A HA 0.377 4.697 4.320 0.000 0.000 0.248 176 A C -0.111 177.644 177.584 0.285 0.000 1.082 176 A CA -0.219 51.980 52.037 0.271 0.000 0.785 176 A CB 0.397 19.570 19.000 0.288 0.000 1.020 176 A HN 0.454 nan 8.150 nan 0.000 0.489 177 V N 4.712 124.779 119.914 0.256 0.000 2.495 177 V HA 0.512 4.632 4.120 0.000 0.000 0.298 177 V C -0.109 176.018 176.094 0.055 0.000 1.031 177 V CA -0.860 61.537 62.300 0.162 0.000 0.871 177 V CB 1.274 33.151 31.823 0.089 0.000 0.988 177 V HN 0.929 nan 8.190 nan 0.000 0.432 182 S N 1.229 116.842 115.700 -0.144 0.000 3.550 182 S HA -0.233 4.237 4.470 0.000 0.000 0.372 182 S C 0.863 175.348 174.600 -0.192 0.000 0.966 182 S CA 1.538 59.655 58.200 -0.139 0.000 1.229 182 S CB -1.437 61.702 63.200 -0.102 0.000 0.917 182 S HN 1.331 nan 8.310 nan 0.000 0.496 183 G N -0.535 108.113 108.800 -0.255 0.000 2.203 183 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 183 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 183 G C -0.116 174.566 174.900 -0.363 0.000 1.012 183 G CA 0.712 45.589 45.100 -0.372 0.000 0.749 183 G HN 0.744 nan 8.290 nan 0.000 0.512 184 L N -1.226 119.819 121.223 -0.296 0.000 2.422 184 L HA 0.571 4.911 4.340 0.000 0.000 0.264 184 L C -0.504 176.170 176.870 -0.326 0.000 0.984 184 L CA -1.311 53.403 54.840 -0.209 0.000 0.819 184 L CB 1.809 43.803 42.059 -0.107 0.000 1.330 184 L HN 0.069 nan 8.230 nan 0.000 0.410 185 Y N 0.659 120.768 120.300 -0.318 0.000 2.361 185 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 185 Y C 0.408 176.067 175.900 -0.400 0.000 1.101 185 Y CA -0.261 57.539 58.100 -0.500 0.000 1.137 185 Y CB 2.128 39.994 38.460 -0.990 0.000 1.207 185 Y HN 0.353 nan 8.280 nan 0.000 0.463 186 T N 4.990 119.586 114.554 0.071 0.000 2.861 186 T HA 0.610 4.960 4.350 0.000 0.000 0.287 186 T C -1.367 173.503 174.700 0.284 0.000 1.003 186 T CA -0.673 61.549 62.100 0.203 0.000 0.977 186 T CB 1.000 69.945 68.868 0.128 0.000 0.996 186 T HN 0.569 nan 8.240 nan 0.000 0.448 187 L N 2.863 124.294 121.223 0.347 0.000 2.350 187 L HA 0.941 5.281 4.340 0.000 0.000 0.260 187 L C -0.612 176.404 176.870 0.243 0.000 1.015 187 L CA -0.489 54.531 54.840 0.300 0.000 0.821 187 L CB 2.401 44.655 42.059 0.325 0.000 1.370 187 L HN 0.794 nan 8.230 nan 0.000 0.416 188 T N -0.499 114.219 114.554 0.273 0.000 2.906 188 T HA 0.677 5.027 4.350 0.000 0.000 0.295 188 T C -0.760 174.203 174.700 0.439 0.000 1.075 188 T CA -0.715 61.560 62.100 0.291 0.000 1.005 188 T CB 1.726 70.713 68.868 0.198 0.000 1.136 188 T HN 0.596 nan 8.240 nan 0.000 0.498 189 S N 0.295 116.248 115.700 0.421 0.000 2.541 189 S HA 0.787 5.257 4.470 0.000 0.000 0.280 189 S C -0.804 174.086 174.600 0.484 0.000 1.112 189 S CA -0.630 57.860 58.200 0.484 0.000 0.925 189 S CB 1.369 64.862 63.200 0.488 0.000 1.067 189 S HN 1.259 nan 8.310 nan 0.000 0.479 190 S N 1.943 117.857 115.700 0.357 0.000 2.566 190 S HA 0.943 5.413 4.470 0.000 0.000 0.298 190 S C -0.687 173.800 174.600 -0.188 0.000 1.083 190 S CA -0.637 57.628 58.200 0.108 0.000 0.978 190 S CB 1.338 64.646 63.200 0.180 0.000 1.073 190 S HN 1.061 nan 8.310 nan 0.000 0.491 191 V N -0.899 118.744 119.914 -0.453 0.000 3.147 191 V HA 0.886 5.006 4.120 0.000 0.000 0.306 191 V C -0.366 175.501 176.094 -0.378 0.000 1.209 191 V CA -0.776 61.199 62.300 -0.541 0.000 1.023 191 V CB 1.266 32.462 31.823 -1.044 0.000 1.059 191 V HN 1.195 nan 8.190 nan 0.000 0.435 192 T N -1.128 113.271 114.554 -0.258 0.000 2.908 192 T HA 0.857 5.208 4.350 0.000 0.000 0.290 192 T C -0.385 174.228 174.700 -0.144 0.000 1.034 192 T CA -0.544 61.447 62.100 -0.182 0.000 1.010 192 T CB 1.715 70.523 68.868 -0.100 0.000 1.068 192 T HN 1.466 nan 8.240 nan 0.000 0.481 193 S N -0.053 115.589 115.700 -0.097 0.000 2.533 193 S HA 0.517 4.988 4.470 0.000 0.000 0.271 193 S C 0.531 175.159 174.600 0.047 0.000 1.143 193 S CA -0.525 57.666 58.200 -0.015 0.000 0.891 193 S CB 1.530 64.742 63.200 0.019 0.000 1.105 193 S HN 0.732 nan 8.310 nan 0.000 0.468 194 S N 1.841 117.577 115.700 0.058 0.000 2.456 194 S HA 0.003 4.473 4.470 0.000 0.000 0.224 194 S C 1.767 176.428 174.600 0.101 0.000 1.035 194 S CA 0.978 59.220 58.200 0.069 0.000 0.940 194 S CB -0.344 62.882 63.200 0.043 0.000 0.799 194 S HN 0.964 nan 8.310 nan 0.000 0.508 195 T N -1.806 112.813 114.554 0.110 0.000 3.100 195 T HA 0.103 4.453 4.350 0.000 0.000 0.253 195 T C 0.342 175.128 174.700 0.143 0.000 1.118 195 T CA -0.492 61.668 62.100 0.100 0.000 1.058 195 T CB -0.309 68.605 68.868 0.076 0.000 0.953 195 T HN 0.485 nan 8.240 nan 0.000 0.515 199 S N -0.157 115.386 115.700 -0.262 0.000 2.387 199 S HA -0.151 4.320 4.470 0.000 0.000 0.230 199 S C 1.094 175.665 174.600 -0.049 0.000 1.035 199 S CA 1.151 59.278 58.200 -0.121 0.000 1.014 199 S CB -0.154 63.001 63.200 -0.076 0.000 0.836 199 S HN 0.440 nan 8.310 nan 0.000 0.466 203 V N 2.340 122.473 119.914 0.365 0.000 2.638 203 V HA 0.973 5.093 4.120 0.000 0.000 0.306 203 V C -1.012 175.313 176.094 0.384 0.000 1.052 203 V CA -0.114 62.382 62.300 0.327 0.000 0.885 203 V CB 2.084 34.033 31.823 0.209 0.000 0.999 203 V HN 0.892 nan 8.190 nan 0.000 0.424 204 T N 5.977 120.769 114.554 0.395 0.000 2.928 204 T HA 0.482 4.832 4.350 0.000 0.000 0.296 204 T C -0.323 174.409 174.700 0.053 0.000 1.000 204 T CA -0.229 62.008 62.100 0.227 0.000 0.989 204 T CB 0.984 69.924 68.868 0.120 0.000 1.005 204 T HN 1.315 nan 8.240 nan 0.000 0.442 205 c N 3.639 121.998 118.600 -0.402 0.000 2.370 205 c HA 0.818 5.388 4.570 0.000 0.000 0.354 205 c C 0.115 173.898 174.090 -0.510 0.000 1.218 205 c CA -0.743 54.956 56.329 -1.051 0.000 2.154 205 c CB -0.721 40.657 42.510 -1.886 0.000 2.391 205 c HN 0.960 nan 8.230 nan 0.000 0.540 211 A N 4.360 127.109 122.820 -0.120 0.000 2.393 211 A HA 0.896 5.217 4.320 0.000 0.000 0.306 211 A C -0.928 176.621 177.584 -0.059 0.000 1.050 211 A CA -0.334 51.654 52.037 -0.081 0.000 0.724 211 A CB 1.499 20.451 19.000 -0.080 0.000 1.248 211 A HN 1.778 nan 8.150 nan 0.000 0.424 212 H N 4.158 123.139 119.070 -0.149 0.000 2.761 212 H HA 0.296 4.852 4.556 0.000 0.000 0.263 212 H C -2.497 172.776 175.328 -0.091 0.000 1.292 212 H CA -1.549 54.406 56.048 -0.155 0.000 1.540 212 H CB 1.695 31.348 29.762 -0.182 0.000 1.569 212 H HN 0.352 nan 8.280 nan 0.000 0.510 213 P HA -0.079 nan 4.420 nan 0.000 0.220 213 P C 1.425 178.569 177.300 -0.260 0.000 1.148 213 P CA 1.415 64.393 63.100 -0.204 0.000 0.803 213 P CB 0.198 31.803 31.700 -0.158 0.000 0.782 214 A N 0.199 122.713 122.820 -0.510 0.000 1.940 214 A HA -0.163 4.157 4.320 0.000 0.000 0.219 214 A C 2.098 179.599 177.584 -0.138 0.000 1.176 214 A CA 2.247 54.067 52.037 -0.362 0.000 0.631 214 A CB -1.259 17.466 19.000 -0.460 0.000 0.814 214 A HN 0.359 nan 8.150 nan 0.000 0.446 215 S N -2.453 113.222 115.700 -0.041 0.000 2.602 215 S HA 0.344 4.814 4.470 0.000 0.000 0.240 215 S C 0.434 175.086 174.600 0.086 0.000 0.992 215 S CA 0.714 59.006 58.200 0.154 0.000 0.971 215 S CB -0.274 63.127 63.200 0.336 0.000 0.855 215 S HN 0.707 nan 8.310 nan 0.000 0.481 216 S N 0.961 116.669 115.700 0.014 0.000 3.641 216 S HA -0.126 4.344 4.470 0.000 0.000 0.346 216 S C 0.024 174.635 174.600 0.018 0.000 1.074 216 S CA 1.007 59.208 58.200 0.002 0.000 1.026 216 S CB -2.158 61.044 63.200 0.003 0.000 0.908 216 S HN 0.804 nan 8.310 nan 0.000 0.479 217 T N 1.828 116.408 114.554 0.042 0.000 2.767 217 T HA 0.571 4.921 4.350 0.000 0.000 0.284 217 T C -0.164 174.530 174.700 -0.010 0.000 0.973 217 T CA -0.564 61.551 62.100 0.025 0.000 0.996 217 T CB 1.454 70.348 68.868 0.044 0.000 0.927 217 T HN 0.133 nan 8.240 nan 0.000 0.456 218 K N 2.652 123.035 120.400 -0.028 0.000 2.545 218 K HA 0.672 4.992 4.320 0.000 0.000 0.252 218 K C -1.782 174.786 176.600 -0.054 0.000 0.948 218 K CA -0.951 55.309 56.287 -0.046 0.000 0.827 218 K CB 1.439 33.916 32.500 -0.039 0.000 1.128 218 K HN 0.432 nan 8.250 nan 0.000 0.429 219 V N 3.864 123.733 119.914 -0.075 0.000 2.711 219 V HA 0.518 4.638 4.120 0.000 0.000 0.304 219 V C -1.741 174.293 176.094 -0.100 0.000 1.097 219 V CA -0.655 61.597 62.300 -0.080 0.000 0.906 219 V CB 2.002 33.771 31.823 -0.091 0.000 1.015 219 V HN 0.820 nan 8.190 nan 0.000 0.427 220 D N 5.367 125.719 120.400 -0.081 0.000 2.177 220 D HA 0.513 5.153 4.640 0.000 0.000 0.247 220 D C -0.641 175.618 176.300 -0.068 0.000 1.063 220 D CA -0.178 53.770 54.000 -0.087 0.000 0.867 220 D CB 1.729 42.496 40.800 -0.054 0.000 1.168 220 D HN 0.531 nan 8.370 nan 0.000 0.445 221 Q N 1.282 121.033 119.800 -0.081 0.000 2.321 221 Q HA 0.275 4.616 4.340 0.000 0.000 0.270 221 Q C -0.455 175.562 176.000 0.028 0.000 1.032 221 Q CA -0.570 55.218 55.803 -0.025 0.000 0.784 221 Q CB 3.071 31.790 28.738 -0.031 0.000 1.264 221 Q HN 0.293 nan 8.270 nan 0.000 0.448 222 K N 2.053 122.500 120.400 0.078 0.000 2.174 222 K HA 0.335 4.655 4.320 0.000 0.000 0.275 222 K C -0.055 176.660 176.600 0.192 0.000 1.015 222 K CA -0.460 55.914 56.287 0.144 0.000 0.933 222 K CB 0.849 33.426 32.500 0.127 0.000 1.025 222 K HN 0.465 nan 8.250 nan 0.000 0.463 227 P HA 0.228 nan 4.420 nan 0.000 0.272 227 P C -0.764 176.629 177.300 0.156 0.000 1.243 227 P CA -0.060 63.190 63.100 0.248 0.000 0.803 227 P CB 0.634 32.335 31.700 0.003 0.000 0.974 228 R N 0.000 120.579 120.500 0.132 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.154 56.100 0.089 0.000 0.921 228 R CB 0.000 30.352 30.300 0.087 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535