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 3ofr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 I N 0.589 121.071 120.570 -0.148 0.000 3.112 2 I HA 0.707 4.877 4.170 -0.000 0.000 0.284 2 I C 0.282 176.113 176.117 -0.477 0.000 1.227 2 I CA 0.335 61.496 61.300 -0.232 0.000 1.369 2 I CB 0.376 38.230 38.000 -0.243 0.000 1.376 2 I HN 0.731 nan 8.210 nan 0.000 0.608 3 G N 3.632 111.837 108.800 -0.992 0.000 2.597 3 G HA2 0.661 4.621 3.960 -0.000 0.000 0.317 3 G HA3 0.661 4.621 3.960 -0.000 0.000 0.317 3 G C -1.187 172.899 174.900 -1.356 0.000 1.230 3 G CA -0.764 43.719 45.100 -1.028 0.000 0.996 3 G HN 0.499 nan 8.290 nan 0.000 0.490 4 L N -0.774 120.202 121.223 -0.411 0.000 2.303 4 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 4 L C -0.058 176.829 176.870 0.028 0.000 1.011 4 L CA -0.882 53.870 54.840 -0.145 0.000 0.818 4 L CB 2.280 44.407 42.059 0.112 0.000 1.326 4 L HN 0.260 nan 8.230 nan 0.000 0.435 5 V N 1.002 120.896 119.914 -0.032 0.000 2.398 5 V HA 0.892 5.012 4.120 -0.000 0.000 0.286 5 V C 0.380 176.328 176.094 -0.243 0.000 1.026 5 V CA -0.278 61.853 62.300 -0.281 0.000 0.868 5 V CB 0.943 32.327 31.823 -0.732 0.000 0.982 5 V HN 0.869 nan 8.190 nan 0.000 0.443 6 G N 3.447 112.112 108.800 -0.226 0.000 3.086 6 G HA2 0.684 4.644 3.960 -0.000 0.000 0.282 6 G HA3 0.684 4.644 3.960 -0.000 0.000 0.282 6 G C -1.409 173.412 174.900 -0.133 0.000 1.343 6 G CA -0.680 44.327 45.100 -0.154 0.000 0.895 6 G HN 0.613 nan 8.290 nan 0.000 0.557 7 K N 0.168 120.515 120.400 -0.089 0.000 2.371 7 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 7 K C -1.008 175.559 176.600 -0.056 0.000 0.934 7 K CA -0.719 55.533 56.287 -0.060 0.000 0.798 7 K CB 2.120 34.598 32.500 -0.036 0.000 1.204 7 K HN 0.373 nan 8.250 nan 0.000 0.427 8 K N 4.405 124.778 120.400 -0.046 0.000 2.262 8 K HA 0.067 4.387 4.320 -0.000 0.000 0.288 8 K C 0.927 177.505 176.600 -0.037 0.000 1.090 8 K CA -0.237 56.023 56.287 -0.046 0.000 0.918 8 K CB 0.563 33.039 32.500 -0.040 0.000 1.139 8 K HN 0.544 nan 8.250 nan 0.000 0.462 9 V N 1.667 121.557 119.914 -0.040 0.000 2.535 9 V HA 0.275 4.395 4.120 -0.000 0.000 0.246 9 V C 0.662 176.736 176.094 -0.033 0.000 1.045 9 V CA 1.058 63.338 62.300 -0.033 0.000 1.058 9 V CB -0.515 31.288 31.823 -0.033 0.000 0.689 9 V HN 0.883 nan 8.190 nan 0.000 0.461 10 G N 0.235 109.011 108.800 -0.040 0.000 2.768 10 G HA2 0.173 4.133 3.960 -0.000 0.000 0.666 10 G HA3 0.173 4.133 3.960 -0.000 0.000 0.666 10 G C -0.485 174.391 174.900 -0.041 0.000 1.162 10 G CA -0.195 44.881 45.100 -0.040 0.000 1.226 10 G HN 1.713 nan 8.290 nan 0.000 0.535 11 M N 0.410 119.981 119.600 -0.048 0.000 4.042 11 M HA -0.014 4.466 4.480 -0.000 0.000 0.157 11 M C 0.199 176.467 176.300 -0.053 0.000 1.531 11 M CA 1.990 57.259 55.300 -0.051 0.000 1.096 11 M CB -0.760 31.813 32.600 -0.045 0.000 1.346 11 M HN 1.765 nan 8.290 nan 0.000 0.196 12 T N 3.545 118.059 114.554 -0.066 0.000 2.587 12 T HA 0.894 5.244 4.350 -0.000 0.000 0.282 12 T C -1.636 172.997 174.700 -0.111 0.000 1.018 12 T CA -0.300 61.755 62.100 -0.075 0.000 1.120 12 T CB 1.169 69.998 68.868 -0.065 0.000 1.538 12 T HN 0.900 nan 8.240 nan 0.000 0.480 13 R N 1.185 121.594 120.500 -0.152 0.000 2.725 13 R HA 0.759 5.099 4.340 -0.000 0.000 0.277 13 R C -1.417 174.699 176.300 -0.306 0.000 0.987 13 R CA -0.832 55.113 56.100 -0.257 0.000 0.901 13 R CB 1.329 31.408 30.300 -0.368 0.000 1.207 13 R HN 0.754 nan 8.270 nan 0.000 0.463 14 I N -0.220 120.153 120.570 -0.328 0.000 2.533 14 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 14 I C -1.567 174.371 176.117 -0.298 0.000 1.056 14 I CA -1.129 60.012 61.300 -0.266 0.000 1.057 14 I CB 1.887 39.822 38.000 -0.108 0.000 1.240 14 I HN 0.488 nan 8.210 nan 0.000 0.423 15 F N 3.870 123.814 119.950 -0.009 0.000 2.410 15 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 15 F C 1.280 177.076 175.800 -0.007 0.000 1.106 15 F CA -0.285 57.711 58.000 -0.008 0.000 1.163 15 F CB 1.734 40.730 39.000 -0.007 0.000 1.129 15 F HN 0.607 nan 8.300 nan 0.000 0.516 16 T N 1.090 115.741 114.554 0.161 0.000 2.913 16 T HA 0.147 4.497 4.350 -0.000 0.000 0.287 16 T C 1.185 175.939 174.700 0.091 0.000 1.008 16 T CA -0.512 61.645 62.100 0.094 0.000 1.067 16 T CB 0.993 69.894 68.868 0.054 0.000 0.996 16 T HN 0.787 nan 8.240 nan 0.000 0.513 17 E N 1.058 121.292 120.200 0.057 0.000 2.136 17 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 17 E C 1.135 177.755 176.600 0.032 0.000 1.019 17 E CA 1.989 58.411 56.400 0.037 0.000 0.819 17 E CB -0.094 29.621 29.700 0.024 0.000 0.739 17 E HN 0.891 nan 8.360 nan 0.000 0.458 18 D N -0.809 119.612 120.400 0.035 0.000 2.338 18 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 18 D C 0.719 177.042 176.300 0.038 0.000 1.095 18 D CA 0.687 54.704 54.000 0.029 0.000 0.888 18 D CB -0.259 40.556 40.800 0.025 0.000 0.899 18 D HN 0.187 nan 8.370 nan 0.000 0.525 19 G N -0.589 108.244 108.800 0.054 0.000 2.351 19 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.297 19 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.297 19 G C -0.202 174.757 174.900 0.099 0.000 1.054 19 G CA 0.254 45.395 45.100 0.068 0.000 1.123 19 G HN 0.411 nan 8.290 nan 0.000 0.512 20 V N -0.325 119.665 119.914 0.128 0.000 2.960 20 V HA 0.833 4.953 4.120 -0.000 0.000 0.315 20 V C 0.361 176.534 176.094 0.133 0.000 1.087 20 V CA -0.123 62.241 62.300 0.106 0.000 0.982 20 V CB 2.288 34.143 31.823 0.053 0.000 1.039 20 V HN 0.679 nan 8.190 nan 0.000 0.437 21 S N 3.732 119.465 115.700 0.055 0.000 2.601 21 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 21 S C -0.587 173.941 174.600 -0.120 0.000 1.107 21 S CA -0.569 57.567 58.200 -0.106 0.000 1.129 21 S CB -0.088 63.032 63.200 -0.134 0.000 0.982 21 S HN 0.470 nan 8.310 nan 0.000 0.469 22 I N 6.535 127.024 120.570 -0.135 0.000 2.396 22 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 22 I C -2.157 173.877 176.117 -0.138 0.000 1.056 22 I CA -2.273 58.965 61.300 -0.104 0.000 1.365 22 I CB 0.806 38.758 38.000 -0.079 0.000 1.407 22 I HN 0.380 nan 8.210 nan 0.000 0.509 23 P HA 0.200 nan 4.420 nan 0.000 0.286 23 P C -0.469 176.777 177.300 -0.089 0.000 1.269 23 P CA -0.207 62.829 63.100 -0.106 0.000 0.787 23 P CB 1.438 33.090 31.700 -0.079 0.000 0.920 24 V N 0.597 120.456 119.914 -0.092 0.000 3.103 24 V HA 0.778 4.898 4.120 -0.000 0.000 0.318 24 V C -0.517 175.533 176.094 -0.073 0.000 1.114 24 V CA -0.616 61.636 62.300 -0.080 0.000 1.020 24 V CB 1.959 33.733 31.823 -0.082 0.000 1.085 24 V HN 0.404 nan 8.190 nan 0.000 0.446 25 T N 1.733 116.243 114.554 -0.072 0.000 2.786 25 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 25 T C -0.622 174.034 174.700 -0.074 0.000 0.992 25 T CA -0.213 61.846 62.100 -0.069 0.000 0.954 25 T CB 1.237 70.064 68.868 -0.068 0.000 0.934 25 T HN 0.742 nan 8.240 nan 0.000 0.440 26 V N 6.628 126.502 119.914 -0.066 0.000 2.439 26 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 26 V C 0.178 176.230 176.094 -0.070 0.000 1.040 26 V CA -0.111 62.149 62.300 -0.065 0.000 1.002 26 V CB 0.095 31.886 31.823 -0.053 0.000 1.000 26 V HN 0.726 nan 8.190 nan 0.000 0.477 27 I N 4.526 125.045 120.570 -0.086 0.000 2.362 27 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 27 I C 0.366 176.431 176.117 -0.086 0.000 0.994 27 I CA -0.393 60.850 61.300 -0.094 0.000 1.158 27 I CB 1.661 39.583 38.000 -0.131 0.000 1.315 27 I HN 0.580 nan 8.210 nan 0.000 0.451 28 E N 6.126 126.284 120.200 -0.070 0.000 2.223 28 E HA 0.289 4.639 4.350 -0.000 0.000 0.282 28 E C -1.267 175.297 176.600 -0.061 0.000 1.046 28 E CA -0.269 56.097 56.400 -0.056 0.000 0.857 28 E CB 1.268 30.943 29.700 -0.041 0.000 1.055 28 E HN 0.325 nan 8.360 nan 0.000 0.409 29 V N 6.024 125.908 119.914 -0.051 0.000 2.327 29 V HA 0.158 4.278 4.120 -0.000 0.000 0.272 29 V C -0.183 175.900 176.094 -0.018 0.000 1.019 29 V CA -0.673 61.603 62.300 -0.040 0.000 0.814 29 V CB 1.084 32.888 31.823 -0.033 0.000 1.040 29 V HN 0.654 nan 8.190 nan 0.000 0.440 30 E N 2.400 122.589 120.200 -0.018 0.000 2.371 30 E HA 0.597 4.947 4.350 -0.000 0.000 0.257 30 E C 0.552 177.153 176.600 0.002 0.000 1.134 30 E CA -0.373 56.023 56.400 -0.005 0.000 0.919 30 E CB 0.983 30.682 29.700 -0.001 0.000 1.025 30 E HN 0.748 nan 8.360 nan 0.000 0.438 31 A N 2.325 125.150 122.820 0.008 0.000 2.531 31 A HA 0.012 4.332 4.320 -0.000 0.000 0.236 31 A C -0.330 177.269 177.584 0.024 0.000 1.062 31 A CA -0.210 51.834 52.037 0.011 0.000 0.760 31 A CB -0.106 18.901 19.000 0.012 0.000 0.995 31 A HN 0.493 nan 8.150 nan 0.000 0.501 32 N N 1.234 119.948 118.700 0.025 0.000 2.426 32 N HA 0.455 5.195 4.740 -0.000 0.000 0.275 32 N C -0.620 174.927 175.510 0.060 0.000 1.019 32 N CA -0.218 52.867 53.050 0.059 0.000 0.941 32 N CB 1.219 39.746 38.487 0.068 0.000 1.123 32 N HN 0.588 nan 8.380 nan 0.000 0.486 33 R N 0.195 120.752 120.500 0.095 0.000 2.346 33 R HA 0.442 4.782 4.340 -0.000 0.000 0.311 33 R C -0.329 176.038 176.300 0.111 0.000 0.983 33 R CA -1.086 55.067 56.100 0.088 0.000 0.880 33 R CB 0.855 31.218 30.300 0.105 0.000 1.100 33 R HN 0.329 nan 8.270 nan 0.000 0.453 34 V N 0.200 120.158 119.914 0.074 0.000 2.446 34 V HA 0.070 4.190 4.120 -0.000 0.000 0.276 34 V C 1.264 177.419 176.094 0.102 0.000 1.030 34 V CA -0.027 62.322 62.300 0.082 0.000 1.033 34 V CB 0.680 32.522 31.823 0.032 0.000 0.993 34 V HN 1.022 nan 8.190 nan 0.000 0.477 35 T N 0.826 115.448 114.554 0.112 0.000 3.057 35 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 35 T C 0.550 175.342 174.700 0.154 0.000 1.094 35 T CA 0.742 62.912 62.100 0.116 0.000 1.088 35 T CB -0.023 68.844 68.868 -0.002 0.000 0.934 35 T HN 0.890 nan 8.240 nan 0.000 0.497 36 Q N 0.365 120.237 119.800 0.120 0.000 2.430 36 Q HA 0.492 4.832 4.340 -0.000 0.000 0.253 36 Q C -2.271 173.759 176.000 0.051 0.000 0.945 36 Q CA -0.591 55.268 55.803 0.094 0.000 0.964 36 Q CB 2.152 30.976 28.738 0.144 0.000 1.460 36 Q HN 0.144 nan 8.270 nan 0.000 0.428 37 V N 3.688 123.616 119.914 0.024 0.000 2.539 37 V HA 0.565 4.685 4.120 -0.000 0.000 0.292 37 V C -0.476 175.590 176.094 -0.046 0.000 1.045 37 V CA -0.328 61.974 62.300 0.004 0.000 0.945 37 V CB 1.752 33.588 31.823 0.021 0.000 0.993 37 V HN 0.683 nan 8.190 nan 0.000 0.464 38 K N 2.799 123.142 120.400 -0.095 0.000 2.427 38 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 38 K C -1.160 175.314 176.600 -0.210 0.000 0.931 38 K CA -0.739 55.425 56.287 -0.205 0.000 0.793 38 K CB 2.529 34.794 32.500 -0.391 0.000 1.211 38 K HN 0.762 nan 8.250 nan 0.000 0.426 39 D N 0.976 121.265 120.400 -0.186 0.000 2.585 39 D HA 0.309 4.949 4.640 -0.000 0.000 0.254 39 D C 0.660 176.886 176.300 -0.122 0.000 1.067 39 D CA -0.667 53.258 54.000 -0.125 0.000 1.090 39 D CB 1.274 42.037 40.800 -0.062 0.000 1.408 39 D HN 0.291 nan 8.370 nan 0.000 0.554 40 L N 1.200 122.388 121.223 -0.057 0.000 2.017 40 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 40 L C 2.478 179.333 176.870 -0.025 0.000 1.073 40 L CA 1.765 56.591 54.840 -0.023 0.000 0.745 40 L CB -1.017 41.044 42.059 0.004 0.000 0.894 40 L HN 0.542 nan 8.230 nan 0.000 0.432 41 A N 0.461 123.265 122.820 -0.026 0.000 1.873 41 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 41 A C 1.670 179.237 177.584 -0.028 0.000 1.269 41 A CA 2.356 54.380 52.037 -0.022 0.000 0.671 41 A CB -1.232 17.755 19.000 -0.021 0.000 0.842 41 A HN 0.526 nan 8.150 nan 0.000 0.460 42 N N 0.689 119.363 118.700 -0.043 0.000 3.103 42 N HA 0.253 4.993 4.740 -0.000 0.000 0.305 42 N C -0.976 174.503 175.510 -0.052 0.000 1.232 42 N CA 0.207 53.229 53.050 -0.046 0.000 1.190 42 N CB -0.701 37.752 38.487 -0.056 0.000 1.461 42 N HN 0.379 nan 8.380 nan 0.000 0.538 43 D N 0.578 120.962 120.400 -0.026 0.000 5.121 43 D HA -0.139 4.501 4.640 -0.000 0.000 0.131 43 D C 0.939 177.241 176.300 0.002 0.000 1.322 43 D CA 2.287 56.285 54.000 -0.003 0.000 1.059 43 D CB -0.184 40.624 40.800 0.014 0.000 0.877 43 D HN 0.811 nan 8.370 nan 0.000 0.447 44 G N 1.295 110.128 108.800 0.056 0.000 2.713 44 G HA2 0.055 4.015 3.960 -0.000 0.000 0.215 44 G HA3 0.055 4.015 3.960 -0.000 0.000 0.215 44 G C -0.577 174.443 174.900 0.200 0.000 1.265 44 G CA 0.272 45.489 45.100 0.195 0.000 1.204 44 G HN 1.123 nan 8.290 nan 0.000 0.545 45 Y N 0.351 120.656 120.300 0.010 0.000 2.833 45 Y HA 0.906 5.456 4.550 0.000 0.000 0.319 45 Y C 0.191 176.102 175.900 0.018 0.000 1.254 45 Y CA -1.024 57.084 58.100 0.014 0.000 1.138 45 Y CB 0.595 39.064 38.460 0.015 0.000 1.352 45 Y HN 0.878 nan 8.280 nan 0.000 0.546 46 R N 1.256 121.789 120.500 0.056 0.000 2.409 46 R HA 0.947 5.287 4.340 -0.000 0.000 0.313 46 R C -1.698 174.638 176.300 0.060 0.000 0.953 46 R CA -0.688 55.383 56.100 -0.048 0.000 0.849 46 R CB 1.449 31.745 30.300 -0.006 0.000 1.171 46 R HN 1.082 nan 8.270 nan 0.000 0.458 47 A N 4.374 127.190 122.820 -0.007 0.000 2.594 47 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 47 A C -0.785 176.841 177.584 0.070 0.000 1.105 47 A CA -1.171 50.934 52.037 0.115 0.000 0.694 47 A CB 1.413 20.581 19.000 0.280 0.000 1.291 47 A HN 0.871 nan 8.150 nan 0.000 0.410 48 I N -1.334 119.311 120.570 0.125 0.000 2.460 48 I HA 0.692 4.862 4.170 -0.000 0.000 0.298 48 I C -0.349 175.856 176.117 0.146 0.000 0.989 48 I CA -0.552 60.815 61.300 0.112 0.000 1.173 48 I CB 1.758 39.824 38.000 0.110 0.000 1.338 48 I HN 0.829 nan 8.210 nan 0.000 0.456 49 Q N 5.711 125.578 119.800 0.112 0.000 2.282 49 Q HA 0.683 5.023 4.340 -0.000 0.000 0.260 49 Q C -1.346 174.736 176.000 0.138 0.000 0.964 49 Q CA -0.730 55.137 55.803 0.106 0.000 0.880 49 Q CB 2.262 31.035 28.738 0.059 0.000 1.286 49 Q HN 0.789 nan 8.270 nan 0.000 0.445 50 V N -0.123 119.910 119.914 0.199 0.000 3.102 50 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 50 V C -0.864 175.420 176.094 0.316 0.000 1.135 50 V CA -0.538 61.906 62.300 0.240 0.000 1.022 50 V CB 1.883 33.879 31.823 0.288 0.000 1.056 50 V HN 0.833 nan 8.190 nan 0.000 0.436 51 T N -0.071 114.668 114.554 0.310 0.000 2.912 51 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 51 T C 0.045 174.922 174.700 0.295 0.000 1.052 51 T CA 0.522 62.867 62.100 0.407 0.000 0.996 51 T CB 2.092 71.229 68.868 0.449 0.000 1.070 51 T HN 1.140 nan 8.240 nan 0.000 0.465 52 T N 2.075 116.805 114.554 0.294 0.000 2.989 52 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 52 T C 1.341 176.108 174.700 0.112 0.000 0.981 52 T CA 1.113 63.294 62.100 0.135 0.000 0.980 52 T CB -0.630 68.250 68.868 0.019 0.000 1.133 52 T HN 0.745 nan 8.240 nan 0.000 0.489 53 G N 1.302 110.200 108.800 0.163 0.000 2.792 53 G HA2 0.476 4.436 3.960 -0.000 0.000 0.147 53 G HA3 0.476 4.436 3.960 -0.000 0.000 0.147 53 G C 0.005 174.929 174.900 0.040 0.000 1.838 53 G CA 0.430 45.591 45.100 0.102 0.000 0.980 53 G HN 1.047 nan 8.290 nan 0.000 0.436 54 A N -1.414 121.413 122.820 0.013 0.000 1.715 54 A HA 0.475 4.795 4.320 -0.000 0.000 0.273 54 A C -0.331 177.224 177.584 -0.048 0.000 1.136 54 A CA -0.431 51.581 52.037 -0.040 0.000 0.907 54 A CB -0.151 18.832 19.000 -0.028 0.000 1.152 54 A HN 0.499 nan 8.150 nan 0.000 0.375 55 K N 1.228 121.576 120.400 -0.088 0.000 2.219 55 K HA 0.285 4.605 4.320 -0.000 0.000 0.258 55 K C 0.156 176.717 176.600 -0.065 0.000 1.008 55 K CA -0.104 56.142 56.287 -0.068 0.000 0.928 55 K CB 0.531 32.976 32.500 -0.093 0.000 0.983 55 K HN 0.615 nan 8.250 nan 0.000 0.484 56 K N 1.632 122.009 120.400 -0.040 0.000 2.368 56 K HA 0.039 4.359 4.320 -0.000 0.000 0.282 56 K C 0.853 177.431 176.600 -0.037 0.000 1.035 56 K CA 0.014 56.282 56.287 -0.033 0.000 0.973 56 K CB 1.127 33.616 32.500 -0.018 0.000 0.957 56 K HN 0.748 nan 8.250 nan 0.000 0.474 57 A N 4.050 126.848 122.820 -0.036 0.000 1.915 57 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 57 A C 1.183 178.756 177.584 -0.017 0.000 1.198 57 A CA 2.383 54.402 52.037 -0.031 0.000 0.647 57 A CB -0.859 18.128 19.000 -0.023 0.000 0.825 57 A HN 0.956 nan 8.150 nan 0.000 0.456 58 N N -1.638 117.055 118.700 -0.012 0.000 2.509 58 N HA 0.134 4.874 4.740 -0.000 0.000 0.239 58 N C 0.679 176.187 175.510 -0.004 0.000 1.215 58 N CA 0.136 53.182 53.050 -0.006 0.000 0.882 58 N CB 0.268 38.753 38.487 -0.004 0.000 1.189 58 N HN 0.430 nan 8.380 nan 0.000 0.490 59 R N -1.192 119.305 120.500 -0.005 0.000 2.599 59 R HA 0.142 4.482 4.340 -0.000 0.000 0.248 59 R C -0.579 175.723 176.300 0.004 0.000 0.970 59 R CA -0.166 55.933 56.100 -0.002 0.000 1.188 59 R CB 0.326 30.623 30.300 -0.005 0.000 1.736 59 R HN 0.228 nan 8.270 nan 0.000 0.504 60 V N 3.770 123.684 119.914 -0.000 0.000 2.555 60 V HA 0.176 4.296 4.120 -0.000 0.000 0.286 60 V C 0.409 176.526 176.094 0.037 0.000 1.044 60 V CA 0.285 62.597 62.300 0.021 0.000 1.026 60 V CB 1.360 33.176 31.823 -0.012 0.000 0.981 60 V HN 0.421 nan 8.190 nan 0.000 0.480 61 T N 4.186 118.775 114.554 0.058 0.000 2.927 61 T HA 0.367 4.717 4.350 -0.000 0.000 0.281 61 T C 1.171 175.906 174.700 0.058 0.000 0.998 61 T CA -0.688 61.440 62.100 0.047 0.000 1.019 61 T CB 1.210 70.101 68.868 0.037 0.000 1.061 61 T HN 0.574 nan 8.240 nan 0.000 0.518 62 K N 1.017 121.442 120.400 0.042 0.000 2.077 62 K HA -0.092 4.228 4.320 -0.000 0.000 0.213 62 K C -0.660 175.973 176.600 0.055 0.000 1.051 62 K CA 1.835 58.147 56.287 0.042 0.000 0.929 62 K CB -1.620 30.897 32.500 0.028 0.000 0.715 62 K HN 0.551 nan 8.250 nan 0.000 0.451 63 P HA -0.009 nan 4.420 nan 0.000 0.216 63 P C 1.137 178.485 177.300 0.080 0.000 1.156 63 P CA 0.836 63.966 63.100 0.051 0.000 0.855 63 P CB 0.047 31.766 31.700 0.032 0.000 0.786 64 E N -0.081 120.175 120.200 0.092 0.000 2.136 64 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 64 E C 2.035 178.809 176.600 0.290 0.000 1.019 64 E CA 1.741 58.235 56.400 0.156 0.000 0.819 64 E CB -0.625 29.198 29.700 0.206 0.000 0.739 64 E HN 0.128 nan 8.360 nan 0.000 0.458 65 A N 0.483 123.439 122.820 0.228 0.000 1.898 65 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 65 A C 2.364 180.069 177.584 0.201 0.000 1.181 65 A CA 1.678 53.854 52.037 0.232 0.000 0.620 65 A CB -1.199 17.877 19.000 0.126 0.000 0.819 65 A HN 0.405 nan 8.150 nan 0.000 0.442 66 G N -0.876 108.001 108.800 0.129 0.000 2.545 66 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 66 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 66 G C 1.621 176.579 174.900 0.096 0.000 1.218 66 G CA 1.407 46.557 45.100 0.084 0.000 0.787 66 G HN 0.623 nan 8.290 nan 0.000 0.571 67 H N 0.745 119.791 119.070 -0.041 0.000 2.265 67 H HA -0.124 4.432 4.556 0.000 0.000 0.293 67 H C 2.550 177.794 175.328 -0.140 0.000 1.089 67 H CA 2.004 57.965 56.048 -0.144 0.000 1.244 67 H CB -0.729 28.861 29.762 -0.287 0.000 1.355 67 H HN 0.375 nan 8.280 nan 0.000 0.485 68 F N 0.572 120.651 119.950 0.214 0.000 2.065 68 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 68 F C 3.050 178.913 175.800 0.105 0.000 1.112 68 F CA 1.307 59.386 58.000 0.131 0.000 1.212 68 F CB -0.987 38.048 39.000 0.059 0.000 0.975 68 F HN 0.283 nan 8.300 nan 0.000 0.476 69 A N 0.192 123.169 122.820 0.262 0.000 1.893 69 A HA -0.345 3.975 4.320 -0.000 0.000 0.222 69 A C 1.457 179.107 177.584 0.110 0.000 1.309 69 A CA 1.943 54.071 52.037 0.151 0.000 0.681 69 A CB -1.262 17.802 19.000 0.107 0.000 0.842 69 A HN 0.326 nan 8.150 nan 0.000 0.468 70 K N 0.220 120.666 120.400 0.077 0.000 2.250 70 K HA 0.378 4.698 4.320 -0.000 0.000 0.277 70 K C -0.228 176.415 176.600 0.072 0.000 1.091 70 K CA 0.692 57.004 56.287 0.042 0.000 1.046 70 K CB -1.014 31.475 32.500 -0.019 0.000 0.982 70 K HN 1.746 nan 8.250 nan 0.000 0.429 71 A N 2.756 125.624 122.820 0.079 0.000 2.435 71 A HA 0.162 4.482 4.320 -0.000 0.000 0.686 71 A C 0.296 177.950 177.584 0.117 0.000 0.138 71 A CA -0.537 51.558 52.037 0.097 0.000 0.025 71 A CB -1.536 17.530 19.000 0.110 0.000 3.974 71 A HN 1.131 nan 8.150 nan 0.000 0.548 72 G N 1.292 110.155 108.800 0.105 0.000 2.249 72 G HA2 0.416 4.376 3.960 -0.000 0.000 0.281 72 G HA3 0.416 4.376 3.960 -0.000 0.000 0.281 72 G C 1.213 176.196 174.900 0.139 0.000 0.862 72 G CA 1.053 46.215 45.100 0.102 0.000 1.237 72 G HN 2.230 nan 8.290 nan 0.000 0.340 73 V N 1.803 121.801 119.914 0.140 0.000 2.284 73 V HA -0.014 4.106 4.120 -0.000 0.000 0.213 73 V C 1.343 177.496 176.094 0.099 0.000 0.958 73 V CA 1.351 63.763 62.300 0.187 0.000 1.018 73 V CB -1.182 30.712 31.823 0.118 0.000 0.661 73 V HN 0.880 nan 8.190 nan 0.000 0.482 74 E N 0.178 120.362 120.200 -0.026 0.000 2.240 74 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 74 E C 0.291 176.719 176.600 -0.286 0.000 1.385 74 E CA -0.031 56.311 56.400 -0.097 0.000 0.686 74 E CB -1.292 28.400 29.700 -0.014 0.000 1.125 74 E HN 1.232 nan 8.360 nan 0.000 0.359 75 A N 1.318 123.737 122.820 -0.668 0.000 2.561 75 A HA 0.449 4.769 4.320 -0.000 0.000 0.234 75 A C 0.857 177.997 177.584 -0.740 0.000 1.055 75 A CA 0.864 51.888 52.037 -1.689 0.000 0.756 75 A CB 0.615 18.699 19.000 -1.527 0.000 0.986 75 A HN 0.535 nan 8.150 nan 0.000 0.505 76 G N -0.223 108.285 108.800 -0.486 0.000 2.788 76 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 76 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 76 G C 0.767 175.708 174.900 0.067 0.000 1.305 76 G CA -0.151 44.929 45.100 -0.035 0.000 1.005 76 G HN 0.873 nan 8.290 nan 0.000 0.496 77 R N -0.877 119.708 120.500 0.142 0.000 2.153 77 R HA -0.007 4.333 4.340 -0.000 0.000 0.252 77 R C 1.009 177.403 176.300 0.156 0.000 1.158 77 R CA 2.069 58.274 56.100 0.174 0.000 0.975 77 R CB -0.387 30.066 30.300 0.255 0.000 0.871 77 R HN 0.790 nan 8.270 nan 0.000 0.450 78 G N -1.664 107.240 108.800 0.174 0.000 2.427 78 G HA2 0.406 4.366 3.960 -0.000 0.000 0.306 78 G HA3 0.406 4.366 3.960 -0.000 0.000 0.306 78 G C -1.856 172.811 174.900 -0.389 0.000 1.280 78 G CA -0.879 44.053 45.100 -0.280 0.000 0.837 78 G HN 0.071 nan 8.290 nan 0.000 0.482 79 L N -0.420 120.302 121.223 -0.834 0.000 2.354 79 L HA 0.824 5.164 4.340 -0.000 0.000 0.264 79 L C -0.996 175.451 176.870 -0.706 0.000 1.008 79 L CA -0.768 53.795 54.840 -0.461 0.000 0.819 79 L CB 2.461 44.288 42.059 -0.386 0.000 1.339 79 L HN 0.577 nan 8.230 nan 0.000 0.420 80 W N 0.794 122.031 121.300 -0.105 0.000 3.479 80 W HA 0.359 5.019 4.660 -0.000 0.000 0.304 80 W C -0.964 175.375 176.519 -0.300 0.000 1.243 80 W CA -0.535 56.683 57.345 -0.213 0.000 1.202 80 W CB 2.032 31.350 29.460 -0.237 0.000 1.346 80 W HN 0.438 nan 8.180 nan 0.000 0.539 81 E N 1.129 121.219 120.200 -0.182 0.000 2.227 81 E HA 0.691 5.041 4.350 -0.000 0.000 0.268 81 E C -1.412 174.860 176.600 -0.547 0.000 0.990 81 E CA -0.836 55.451 56.400 -0.189 0.000 0.856 81 E CB 2.040 31.734 29.700 -0.009 0.000 1.159 81 E HN 0.093 nan 8.360 nan 0.000 0.401 82 F N 0.440 120.462 119.950 0.120 0.000 2.569 82 F HA 0.375 4.902 4.527 -0.000 0.000 0.312 82 F C 0.410 176.266 175.800 0.094 0.000 1.109 82 F CA -1.152 56.902 58.000 0.089 0.000 0.919 82 F CB 1.303 40.336 39.000 0.056 0.000 1.211 82 F HN 0.055 nan 8.300 nan 0.000 0.446 83 R N 2.230 122.886 120.500 0.259 0.000 2.582 83 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 83 R C -0.634 175.760 176.300 0.156 0.000 1.078 83 R CA -0.427 55.793 56.100 0.200 0.000 1.127 83 R CB 0.791 31.181 30.300 0.151 0.000 1.038 83 R HN 0.653 nan 8.270 nan 0.000 0.500 84 L N 0.090 121.389 121.223 0.126 0.000 2.313 84 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 84 L C 0.176 177.084 176.870 0.063 0.000 1.010 84 L CA -0.849 54.038 54.840 0.078 0.000 0.814 84 L CB 1.853 43.949 42.059 0.062 0.000 1.304 84 L HN 0.645 nan 8.230 nan 0.000 0.441 85 A N 1.133 123.977 122.820 0.040 0.000 3.453 85 A HA 0.517 4.837 4.320 -0.000 0.000 0.262 85 A C -0.144 177.454 177.584 0.022 0.000 1.026 85 A CA -0.220 51.837 52.037 0.034 0.000 0.938 85 A CB 0.113 19.132 19.000 0.031 0.000 1.246 85 A HN 0.709 nan 8.150 nan 0.000 0.546 86 E N -1.707 118.506 120.200 0.023 0.000 4.342 86 E HA -0.142 4.208 4.350 -0.000 0.000 0.384 86 E C 0.505 177.115 176.600 0.016 0.000 0.603 86 E CA 1.185 57.596 56.400 0.019 0.000 1.479 86 E CB -1.977 27.732 29.700 0.015 0.000 1.846 86 E HN 1.275 nan 8.360 nan 0.000 0.361 87 G N 0.735 109.544 108.800 0.014 0.000 2.389 87 G HA2 0.524 4.484 3.960 -0.000 0.000 0.317 87 G HA3 0.524 4.484 3.960 -0.000 0.000 0.317 87 G C -0.046 174.868 174.900 0.022 0.000 1.137 87 G CA -0.343 44.764 45.100 0.010 0.000 0.870 87 G HN -0.153 nan 8.290 nan 0.000 0.496 88 E N 0.384 120.607 120.200 0.039 0.000 2.222 88 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 88 E C -0.766 175.861 176.600 0.046 0.000 0.982 88 E CA -0.469 55.973 56.400 0.071 0.000 0.842 88 E CB 2.589 32.363 29.700 0.123 0.000 1.144 88 E HN 0.534 nan 8.360 nan 0.000 0.397 89 E N 0.585 120.814 120.200 0.048 0.000 2.335 89 E HA 0.324 4.674 4.350 -0.000 0.000 0.280 89 E C -1.576 175.028 176.600 0.007 0.000 0.918 89 E CA -0.522 55.808 56.400 -0.118 0.000 0.765 89 E CB 1.017 30.642 29.700 -0.125 0.000 1.218 89 E HN 0.285 nan 8.360 nan 0.000 0.425 90 F N 1.181 121.140 119.950 0.014 0.000 2.411 90 F HA 0.353 4.880 4.527 0.000 0.000 0.352 90 F C 1.650 177.466 175.800 0.026 0.000 1.123 90 F CA -1.105 56.904 58.000 0.015 0.000 1.044 90 F CB 0.914 39.921 39.000 0.011 0.000 1.135 90 F HN 0.441 nan 8.300 nan 0.000 0.461 91 T N 0.937 115.577 114.554 0.144 0.000 2.836 91 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 91 T C 1.012 175.782 174.700 0.117 0.000 1.080 91 T CA 1.209 63.367 62.100 0.098 0.000 1.128 91 T CB -0.573 68.348 68.868 0.087 0.000 0.839 91 T HN 0.458 nan 8.240 nan 0.000 0.507 92 V N 2.584 122.613 119.914 0.192 0.000 2.359 92 V HA 0.093 4.213 4.120 -0.000 0.000 0.222 92 V C 1.638 177.813 176.094 0.135 0.000 1.437 92 V CA 0.427 62.843 62.300 0.193 0.000 1.486 92 V CB -2.168 29.845 31.823 0.317 0.000 1.457 92 V HN 0.732 nan 8.190 nan 0.000 0.490 93 G N 3.068 111.926 108.800 0.098 0.000 2.040 93 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 93 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 93 G C 0.848 175.772 174.900 0.041 0.000 0.758 93 G CA 1.057 46.202 45.100 0.076 0.000 1.069 93 G HN 0.777 nan 8.290 nan 0.000 0.367 94 Q N 0.191 119.976 119.800 -0.024 0.000 2.135 94 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 94 Q C 1.118 177.077 176.000 -0.068 0.000 0.981 94 Q CA 1.040 56.771 55.803 -0.119 0.000 0.856 94 Q CB -0.019 28.487 28.738 -0.388 0.000 0.902 94 Q HN 0.762 nan 8.270 nan 0.000 0.425 95 S N -0.723 114.954 115.700 -0.038 0.000 2.964 95 S HA -0.140 4.330 4.470 -0.000 0.000 0.829 95 S C -0.858 173.710 174.600 -0.053 0.000 0.843 95 S CA 0.171 58.359 58.200 -0.020 0.000 1.458 95 S CB -0.738 62.462 63.200 -0.001 0.000 1.044 95 S HN 0.403 nan 8.310 nan 0.000 0.490 96 I N 3.661 124.202 120.570 -0.048 0.000 2.406 96 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 96 I C 0.620 176.711 176.117 -0.045 0.000 0.999 96 I CA -0.331 60.926 61.300 -0.073 0.000 1.124 96 I CB 2.024 39.963 38.000 -0.102 0.000 1.289 96 I HN 0.680 nan 8.210 nan 0.000 0.441 97 S N 4.833 120.510 115.700 -0.039 0.000 2.745 97 S HA 0.375 4.845 4.470 -0.000 0.000 0.292 97 S C 1.215 175.819 174.600 0.008 0.000 1.127 97 S CA -0.401 57.793 58.200 -0.010 0.000 1.007 97 S CB 1.409 64.606 63.200 -0.004 0.000 1.165 97 S HN 0.459 nan 8.310 nan 0.000 0.544 98 V N 0.028 119.972 119.914 0.052 0.000 2.626 98 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 98 V C 2.265 178.425 176.094 0.109 0.000 1.067 98 V CA 1.768 64.155 62.300 0.145 0.000 1.081 98 V CB -2.190 29.700 31.823 0.112 0.000 0.686 98 V HN 1.045 nan 8.190 nan 0.000 0.468 99 E N 1.229 121.449 120.200 0.035 0.000 2.722 99 E HA -0.481 3.869 4.350 -0.000 0.000 0.245 99 E C 1.852 178.432 176.600 -0.033 0.000 1.004 99 E CA 2.393 58.791 56.400 -0.003 0.000 1.405 99 E CB -1.433 28.249 29.700 -0.029 0.000 1.325 99 E HN 0.453 nan 8.360 nan 0.000 0.479 100 L N 0.474 121.628 121.223 -0.115 0.000 2.077 100 L HA -0.250 4.090 4.340 -0.000 0.000 0.231 100 L C 2.485 179.178 176.870 -0.295 0.000 1.100 100 L CA 2.433 57.101 54.840 -0.287 0.000 0.819 100 L CB -0.676 41.067 42.059 -0.527 0.000 0.913 100 L HN 0.372 nan 8.230 nan 0.000 0.446 101 F N -0.996 118.913 119.950 -0.069 0.000 2.811 101 F HA 0.146 4.673 4.527 0.000 0.000 0.301 101 F C 2.119 177.892 175.800 -0.045 0.000 1.151 101 F CA 0.331 58.294 58.000 -0.060 0.000 1.412 101 F CB -0.928 38.033 39.000 -0.065 0.000 1.113 101 F HN 0.221 nan 8.300 nan 0.000 0.579 102 A N 0.405 123.278 122.820 0.089 0.000 1.883 102 A HA -0.349 3.971 4.320 -0.000 0.000 0.222 102 A C 1.937 179.546 177.584 0.042 0.000 1.339 102 A CA 2.532 54.598 52.037 0.049 0.000 0.692 102 A CB -1.135 17.873 19.000 0.013 0.000 0.845 102 A HN 0.377 nan 8.150 nan 0.000 0.467 103 D N -1.298 119.115 120.400 0.021 0.000 1.695 103 D HA 0.119 4.759 4.640 -0.000 0.000 0.313 103 D C 0.391 176.715 176.300 0.041 0.000 1.070 103 D CA 1.221 55.232 54.000 0.019 0.000 0.883 103 D CB -0.501 40.299 40.800 0.001 0.000 1.314 103 D HN 0.697 nan 8.370 nan 0.000 0.442 104 V N 0.809 120.743 119.914 0.033 0.000 4.511 104 V HA -0.209 3.911 4.120 -0.000 0.000 0.437 104 V C 1.116 177.246 176.094 0.060 0.000 0.684 104 V CA 0.975 63.310 62.300 0.059 0.000 1.739 104 V CB -1.053 30.845 31.823 0.125 0.000 2.089 104 V HN 0.593 nan 8.190 nan 0.000 0.487 105 K N 3.817 124.238 120.400 0.035 0.000 2.366 105 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 105 K C 1.293 177.906 176.600 0.022 0.000 1.044 105 K CA 1.371 57.672 56.287 0.023 0.000 0.973 105 K CB 0.127 32.635 32.500 0.014 0.000 0.767 105 K HN 0.743 nan 8.250 nan 0.000 0.475 106 K N -0.403 120.020 120.400 0.038 0.000 2.465 106 K HA 0.244 4.564 4.320 -0.000 0.000 0.176 106 K C -0.125 176.491 176.600 0.027 0.000 1.104 106 K CA 0.453 56.760 56.287 0.033 0.000 1.160 106 K CB -0.445 32.081 32.500 0.044 0.000 1.607 106 K HN -0.226 nan 8.250 nan 0.000 0.469 107 V N 1.671 121.616 119.914 0.050 0.000 3.284 107 V HA -0.147 3.973 4.120 -0.000 0.000 0.470 107 V C -0.299 175.795 176.094 -0.000 0.000 0.682 107 V CA 0.391 62.707 62.300 0.027 0.000 2.009 107 V CB -0.547 31.241 31.823 -0.058 0.000 2.467 107 V HN 0.621 nan 8.190 nan 0.000 0.498 108 D N 2.498 122.910 120.400 0.019 0.000 2.202 108 D HA 0.309 4.949 4.640 -0.000 0.000 0.214 108 D C 0.676 176.973 176.300 -0.005 0.000 0.967 108 D CA 1.731 55.739 54.000 0.014 0.000 0.871 108 D CB 0.308 41.130 40.800 0.037 0.000 1.020 108 D HN 1.007 nan 8.370 nan 0.000 0.474 109 V N 0.879 120.788 119.914 -0.008 0.000 3.556 109 V HA -0.177 3.943 4.120 -0.000 0.000 0.463 109 V C -0.434 175.655 176.094 -0.009 0.000 0.681 109 V CA 0.283 62.566 62.300 -0.027 0.000 1.957 109 V CB -1.652 30.136 31.823 -0.059 0.000 2.397 109 V HN 0.156 nan 8.190 nan 0.000 0.496 110 T N 4.085 118.643 114.554 0.006 0.000 2.888 110 T HA 0.880 5.230 4.350 -0.000 0.000 0.284 110 T C 0.537 175.241 174.700 0.008 0.000 1.017 110 T CA 0.157 62.266 62.100 0.015 0.000 1.022 110 T CB 2.069 70.961 68.868 0.039 0.000 1.013 110 T HN 1.385 nan 8.240 nan 0.000 0.465 111 G N 0.427 109.232 108.800 0.007 0.000 2.706 111 G HA2 0.576 4.536 3.960 -0.000 0.000 0.307 111 G HA3 0.576 4.536 3.960 -0.000 0.000 0.307 111 G C -1.378 173.527 174.900 0.009 0.000 1.307 111 G CA -0.643 44.461 45.100 0.007 0.000 0.790 111 G HN 0.575 nan 8.290 nan 0.000 0.503 112 T N 1.676 116.234 114.554 0.005 0.000 2.893 112 T HA 0.495 4.845 4.350 -0.000 0.000 0.324 112 T C 0.408 175.096 174.700 -0.021 0.000 1.082 112 T CA -0.245 61.853 62.100 -0.004 0.000 0.983 112 T CB 0.582 69.453 68.868 0.005 0.000 1.005 112 T HN 0.895 nan 8.240 nan 0.000 0.475 113 S N 3.560 119.242 115.700 -0.031 0.000 2.626 113 S HA 0.084 4.554 4.470 -0.000 0.000 0.303 113 S C 0.547 175.114 174.600 -0.054 0.000 1.256 113 S CA -0.897 57.276 58.200 -0.045 0.000 1.069 113 S CB -0.093 63.074 63.200 -0.055 0.000 0.807 113 S HN 0.631 nan 8.310 nan 0.000 0.500 114 K N 2.287 122.655 120.400 -0.054 0.000 2.402 114 K HA 0.368 4.688 4.320 -0.000 0.000 0.265 114 K C 0.512 177.060 176.600 -0.087 0.000 0.978 114 K CA 0.027 56.278 56.287 -0.061 0.000 0.913 114 K CB -0.666 31.803 32.500 -0.052 0.000 0.954 114 K HN 0.705 nan 8.250 nan 0.000 0.511 115 G N 1.013 109.757 108.800 -0.095 0.000 2.327 115 G HA2 0.284 4.244 3.960 -0.000 0.000 0.302 115 G HA3 0.284 4.244 3.960 -0.000 0.000 0.302 115 G C -0.078 174.707 174.900 -0.191 0.000 1.113 115 G CA -0.824 44.195 45.100 -0.136 0.000 0.921 115 G HN 0.455 nan 8.290 nan 0.000 0.425 116 K N 1.797 122.033 120.400 -0.273 0.000 2.350 116 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 116 K C 1.708 177.797 176.600 -0.852 0.000 1.084 116 K CA 0.616 56.675 56.287 -0.380 0.000 0.967 116 K CB 1.102 33.439 32.500 -0.271 0.000 0.950 116 K HN 1.001 nan 8.250 nan 0.000 0.512 117 G N 1.205 109.534 108.800 -0.786 0.000 2.195 117 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 117 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 117 G C 0.653 174.987 174.900 -0.943 0.000 0.984 117 G CA 0.655 45.123 45.100 -1.054 0.000 0.633 117 G HN 0.408 nan 8.290 nan 0.000 0.525 118 F N -4.495 115.422 119.950 -0.054 0.000 1.660 118 F HA 0.369 4.896 4.527 0.000 0.000 0.330 118 F C 2.155 177.915 175.800 -0.068 0.000 1.169 118 F CA 1.031 59.002 58.000 -0.048 0.000 1.240 118 F CB -1.076 37.907 39.000 -0.029 0.000 1.856 118 F HN 1.597 nan 8.300 nan 0.000 0.202 119 A N 1.246 124.353 122.820 0.478 0.000 1.691 119 A HA 0.132 4.452 4.320 -0.000 0.000 0.227 119 A C 2.453 180.117 177.584 0.133 0.000 0.423 119 A CA 3.073 55.221 52.037 0.185 0.000 1.102 119 A CB -2.380 16.593 19.000 -0.046 0.000 1.455 119 A HN 2.786 nan 8.150 nan 0.000 0.714 120 G N -2.704 106.157 108.800 0.102 0.000 2.860 120 G HA2 0.306 4.266 3.960 -0.000 0.000 0.553 120 G HA3 0.306 4.266 3.960 -0.000 0.000 0.553 120 G C 0.324 175.224 174.900 -0.000 0.000 1.439 120 G CA 0.678 45.811 45.100 0.056 0.000 0.879 120 G HN 2.639 nan 8.290 nan 0.000 0.545 121 T N -1.778 112.769 114.554 -0.012 0.000 2.913 121 T HA 0.687 5.037 4.350 -0.000 0.000 0.297 121 T C 1.169 175.847 174.700 -0.036 0.000 1.029 121 T CA 0.765 62.773 62.100 -0.154 0.000 1.104 121 T CB 1.916 70.502 68.868 -0.471 0.000 0.964 121 T HN 2.310 nan 8.240 nan 0.000 0.532 122 V N 0.988 120.889 119.914 -0.021 0.000 0.580 122 V HA -0.216 3.904 4.120 -0.000 0.000 0.092 122 V C 2.040 178.155 176.094 0.034 0.000 1.887 122 V CA 1.145 63.502 62.300 0.095 0.000 3.423 122 V CB -1.808 30.078 31.823 0.105 0.000 0.713 122 V HN 1.025 nan 8.190 nan 0.000 0.738 123 K N 0.429 120.827 120.400 -0.003 0.000 1.973 123 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 123 K C 2.000 178.519 176.600 -0.134 0.000 1.047 123 K CA 2.399 58.661 56.287 -0.041 0.000 0.937 123 K CB -0.227 32.258 32.500 -0.025 0.000 0.721 123 K HN 0.431 nan 8.250 nan 0.000 0.440 124 R N -0.679 119.679 120.500 -0.237 0.000 2.094 124 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 124 R C 1.337 177.221 176.300 -0.694 0.000 1.137 124 R CA 2.601 58.370 56.100 -0.551 0.000 0.943 124 R CB -0.279 29.610 30.300 -0.684 0.000 0.850 124 R HN 0.446 nan 8.270 nan 0.000 0.433 125 W N -1.480 119.717 121.300 -0.172 0.000 2.871 125 W HA 0.386 5.046 4.660 -0.000 0.000 0.340 125 W C -0.120 176.419 176.519 0.034 0.000 1.058 125 W CA -0.214 57.053 57.345 -0.129 0.000 1.633 125 W CB 0.435 29.687 29.460 -0.347 0.000 1.067 125 W HN 0.203 nan 8.180 nan 0.000 0.554 126 N N -0.808 118.022 118.700 0.216 0.000 2.882 126 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 126 N C -0.103 175.641 175.510 0.389 0.000 1.079 126 N CA -0.077 53.118 53.050 0.242 0.000 0.800 126 N CB -1.785 36.825 38.487 0.206 0.000 1.124 126 N HN 0.074 nan 8.380 nan 0.000 0.557 127 F N 1.451 121.496 119.950 0.158 0.000 2.646 127 F HA -0.037 4.490 4.527 -0.000 0.000 0.363 127 F C 1.597 177.447 175.800 0.084 0.000 1.143 127 F CA -0.172 57.895 58.000 0.112 0.000 1.356 127 F CB 0.381 39.453 39.000 0.119 0.000 1.055 127 F HN -0.071 nan 8.300 nan 0.000 0.606 128 R N 1.222 121.840 120.500 0.196 0.000 2.500 128 R HA 0.299 4.639 4.340 -0.000 0.000 0.277 128 R C -0.144 176.229 176.300 0.121 0.000 1.026 128 R CA -0.730 55.444 56.100 0.125 0.000 1.058 128 R CB 0.835 31.173 30.300 0.064 0.000 1.078 128 R HN 0.524 nan 8.270 nan 0.000 0.509 129 T N 1.687 116.305 114.554 0.107 0.000 2.766 129 T HA 0.046 4.396 4.350 -0.000 0.000 0.295 129 T C 0.561 175.308 174.700 0.078 0.000 1.024 129 T CA -0.478 61.686 62.100 0.108 0.000 1.018 129 T CB 0.614 69.546 68.868 0.106 0.000 1.002 129 T HN 0.396 nan 8.240 nan 0.000 0.532 130 Q N 0.151 119.990 119.800 0.066 0.000 2.173 130 Q HA 0.227 4.567 4.340 -0.000 0.000 0.186 130 Q C -0.587 175.439 176.000 0.042 0.000 1.018 130 Q CA -0.960 54.858 55.803 0.025 0.000 1.064 130 Q CB 0.383 29.104 28.738 -0.028 0.000 1.130 130 Q HN 0.526 nan 8.270 nan 0.000 0.553 131 D N 0.267 120.684 120.400 0.027 0.000 2.425 131 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 131 D C 0.372 176.723 176.300 0.085 0.000 1.147 131 D CA 0.186 54.226 54.000 0.067 0.000 0.879 131 D CB 1.248 42.103 40.800 0.093 0.000 1.179 131 D HN 0.620 nan 8.370 nan 0.000 0.456 132 A N 2.608 125.508 122.820 0.133 0.000 1.969 132 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 132 A C 1.347 179.024 177.584 0.156 0.000 1.169 132 A CA 1.319 53.493 52.037 0.228 0.000 0.635 132 A CB 0.122 19.188 19.000 0.109 0.000 0.810 132 A HN 0.530 nan 8.150 nan 0.000 0.445 133 T N -4.622 109.953 114.554 0.037 0.000 2.573 133 T HA 0.477 4.827 4.350 -0.000 0.000 0.259 133 T C -0.080 174.615 174.700 -0.008 0.000 0.886 133 T CA 0.120 62.185 62.100 -0.058 0.000 1.110 133 T CB 0.481 69.213 68.868 -0.227 0.000 1.421 133 T HN 0.391 nan 8.240 nan 0.000 0.523 134 H N -0.994 118.089 119.070 0.022 0.000 3.047 134 H HA -0.202 4.354 4.556 0.000 0.000 0.263 134 H C 1.013 176.343 175.328 0.002 0.000 1.168 134 H CA 1.963 58.017 56.048 0.010 0.000 1.152 134 H CB -1.531 28.235 29.762 0.007 0.000 1.278 134 H HN 1.193 nan 8.280 nan 0.000 0.339 135 G N -0.691 108.165 108.800 0.093 0.000 2.421 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.188 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.188 135 G C 0.198 175.108 174.900 0.017 0.000 1.001 135 G CA 0.018 45.149 45.100 0.051 0.000 0.693 135 G HN 0.557 nan 8.290 nan 0.000 0.479 136 N N 1.340 120.040 118.700 0.000 0.000 2.294 136 N HA 0.199 4.939 4.740 -0.000 0.000 0.263 136 N C -0.523 174.941 175.510 -0.077 0.000 1.281 136 N CA 1.177 54.173 53.050 -0.089 0.000 0.846 136 N CB 0.378 38.737 38.487 -0.214 0.000 1.061 136 N HN 0.179 nan 8.380 nan 0.000 0.478 137 S N 4.980 120.630 115.700 -0.084 0.000 2.601 137 S HA 0.334 4.804 4.470 -0.000 0.000 0.312 137 S C 0.765 175.342 174.600 -0.038 0.000 1.107 137 S CA -0.626 57.557 58.200 -0.028 0.000 1.129 137 S CB 0.143 63.336 63.200 -0.010 0.000 0.982 137 S HN 0.648 nan 8.310 nan 0.000 0.469 138 L N 1.219 122.459 121.223 0.029 0.000 4.291 138 L HA -0.188 4.152 4.340 -0.000 0.000 0.413 138 L C -0.206 176.672 176.870 0.013 0.000 1.162 138 L CA 0.291 55.178 54.840 0.079 0.000 0.961 138 L CB -2.176 39.912 42.059 0.048 0.000 2.095 138 L HN 0.546 nan 8.230 nan 0.000 0.838 139 S N -1.148 114.425 115.700 -0.210 0.000 2.293 139 S HA 0.410 4.880 4.470 -0.000 0.000 0.154 139 S C 0.536 174.946 174.600 -0.317 0.000 1.602 139 S CA -0.785 57.314 58.200 -0.168 0.000 1.260 139 S CB 0.376 63.503 63.200 -0.121 0.000 1.270 139 S HN 0.305 nan 8.310 nan 0.000 0.416 140 H N 1.229 120.318 119.070 0.032 0.000 2.373 140 H HA 0.267 4.823 4.556 0.000 0.000 0.290 140 H C 1.369 176.728 175.328 0.051 0.000 0.989 140 H CA -0.096 55.974 56.048 0.037 0.000 1.250 140 H CB 0.409 30.187 29.762 0.027 0.000 1.477 140 H HN 0.265 nan 8.280 nan 0.000 0.551 141 R N 1.880 122.506 120.500 0.210 0.000 2.300 141 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 141 R C 1.071 177.452 176.300 0.135 0.000 0.920 141 R CA 0.035 56.222 56.100 0.146 0.000 1.046 141 R CB 0.537 30.902 30.300 0.109 0.000 0.984 141 R HN 0.073 nan 8.270 nan 0.000 0.493 142 V N 0.656 120.640 119.914 0.117 0.000 3.432 142 V HA 0.065 4.185 4.120 -0.000 0.000 0.304 142 V C -1.679 174.503 176.094 0.146 0.000 1.107 142 V CA -0.934 61.431 62.300 0.107 0.000 1.153 142 V CB 0.762 32.627 31.823 0.071 0.000 1.072 142 V HN -0.012 nan 8.190 nan 0.000 0.485 143 P HA 0.260 nan 4.420 nan 0.000 0.224 143 P C 0.718 178.089 177.300 0.119 0.000 1.159 143 P CA 1.008 64.261 63.100 0.254 0.000 0.824 143 P CB -0.334 31.527 31.700 0.269 0.000 0.833 144 G N 0.922 109.762 108.800 0.067 0.000 3.265 144 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.488 144 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.488 144 G C -0.072 174.824 174.900 -0.007 0.000 0.742 144 G CA 0.114 45.224 45.100 0.017 0.000 0.841 144 G HN 0.496 nan 8.290 nan 0.000 0.457 145 S N 0.328 116.022 115.700 -0.011 0.000 3.223 145 S HA -0.121 4.349 4.470 -0.000 0.000 0.856 145 S C 0.813 175.396 174.600 -0.028 0.000 1.073 145 S CA 1.311 59.495 58.200 -0.027 0.000 1.177 145 S CB -0.836 62.340 63.200 -0.040 0.000 0.847 145 S HN 2.295 nan 8.310 nan 0.000 0.266 146 I N 2.325 122.874 120.570 -0.036 0.000 3.817 146 I HA 0.691 4.861 4.170 -0.000 0.000 0.322 146 I C 0.514 176.577 176.117 -0.090 0.000 1.512 146 I CA 0.120 61.397 61.300 -0.039 0.000 1.066 146 I CB 0.424 38.416 38.000 -0.013 0.000 1.336 146 I HN 0.880 nan 8.210 nan 0.000 0.539 147 G N 0.620 109.360 108.800 -0.100 0.000 2.488 147 G HA2 0.460 4.420 3.960 -0.000 0.000 0.301 147 G HA3 0.460 4.420 3.960 -0.000 0.000 0.301 147 G C -1.412 173.425 174.900 -0.105 0.000 1.339 147 G CA -0.322 44.682 45.100 -0.160 0.000 0.803 147 G HN 0.136 nan 8.290 nan 0.000 0.482 148 Q N -0.432 119.300 119.800 -0.112 0.000 3.052 148 Q HA 0.443 4.783 4.340 -0.000 0.000 0.218 148 Q C 1.025 176.992 176.000 -0.055 0.000 1.162 148 Q CA -0.390 55.380 55.803 -0.054 0.000 0.379 148 Q CB 0.136 28.863 28.738 -0.019 0.000 5.651 148 Q HN 0.539 nan 8.270 nan 0.000 0.323 149 N N -0.935 117.741 118.700 -0.039 0.000 3.223 149 N HA -0.001 4.739 4.740 -0.000 0.000 0.350 149 N C 0.922 176.412 175.510 -0.034 0.000 1.425 149 N CA 0.142 53.171 53.050 -0.034 0.000 0.668 149 N CB 0.367 38.842 38.487 -0.021 0.000 1.435 149 N HN 0.430 nan 8.380 nan 0.000 0.569 150 Q N 0.561 120.347 119.800 -0.023 0.000 2.165 150 Q HA -0.223 4.117 4.340 -0.000 0.000 0.215 150 Q C 1.553 177.546 176.000 -0.012 0.000 1.010 150 Q CA 3.050 58.843 55.803 -0.017 0.000 0.896 150 Q CB -0.975 27.757 28.738 -0.010 0.000 0.956 150 Q HN 0.616 nan 8.270 nan 0.000 0.413 151 T N 0.479 115.031 114.554 -0.003 0.000 2.502 151 T HA -0.109 4.241 4.350 -0.000 0.000 0.258 151 T C -0.954 173.757 174.700 0.019 0.000 1.146 151 T CA 1.943 64.051 62.100 0.013 0.000 1.208 151 T CB -1.076 67.806 68.868 0.024 0.000 0.864 151 T HN 0.436 nan 8.240 nan 0.000 0.402 152 P HA 0.041 nan 4.420 nan 0.000 0.215 152 P C 1.176 178.458 177.300 -0.030 0.000 1.157 152 P CA 1.649 64.761 63.100 0.020 0.000 0.874 152 P CB -0.568 31.079 31.700 -0.089 0.000 0.790 153 G N -0.098 108.667 108.800 -0.059 0.000 2.200 153 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 153 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 153 G C 0.207 175.062 174.900 -0.075 0.000 0.993 153 G CA 1.290 46.356 45.100 -0.056 0.000 0.701 153 G HN 0.649 nan 8.290 nan 0.000 0.524 154 K N -2.426 117.895 120.400 -0.131 0.000 2.137 154 K HA 0.846 5.166 4.320 -0.000 0.000 0.251 154 K C -1.125 175.311 176.600 -0.273 0.000 1.048 154 K CA -1.041 55.160 56.287 -0.142 0.000 0.873 154 K CB 1.627 34.081 32.500 -0.076 0.000 1.442 154 K HN 0.262 nan 8.250 nan 0.000 0.467 155 V N 1.736 121.509 119.914 -0.235 0.000 2.531 155 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 155 V C -1.059 174.920 176.094 -0.192 0.000 1.034 155 V CA -0.830 61.287 62.300 -0.305 0.000 0.865 155 V CB 1.030 32.761 31.823 -0.152 0.000 0.995 155 V HN 0.535 nan 8.190 nan 0.000 0.424 156 F N 2.735 122.677 119.950 -0.014 0.000 2.506 156 F HA 0.294 4.821 4.527 0.000 0.000 0.351 156 F C 1.137 176.927 175.800 -0.017 0.000 1.136 156 F CA -0.596 57.394 58.000 -0.016 0.000 1.298 156 F CB 0.250 39.236 39.000 -0.022 0.000 1.145 156 F HN 0.337 nan 8.300 nan 0.000 0.593 157 K N 1.034 121.549 120.400 0.191 0.000 2.355 157 K HA 0.366 4.686 4.320 -0.000 0.000 0.270 157 K C 1.050 177.695 176.600 0.076 0.000 1.003 157 K CA 0.689 57.034 56.287 0.095 0.000 0.957 157 K CB 0.264 32.806 32.500 0.069 0.000 0.939 157 K HN 0.894 nan 8.250 nan 0.000 0.482 158 G N 1.549 110.372 108.800 0.038 0.000 2.308 158 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 158 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 158 G C -0.043 174.818 174.900 -0.065 0.000 1.032 158 G CA -0.471 44.625 45.100 -0.007 0.000 0.623 158 G HN 0.492 nan 8.290 nan 0.000 0.506 159 K N 2.126 122.515 120.400 -0.019 0.000 2.359 159 K HA -0.064 4.256 4.320 -0.000 0.000 0.256 159 K C 0.535 177.044 176.600 -0.152 0.000 1.194 159 K CA 0.773 57.032 56.287 -0.047 0.000 1.234 159 K CB 0.011 32.507 32.500 -0.006 0.000 0.776 159 K HN 0.531 nan 8.250 nan 0.000 0.504 160 K N 4.069 124.268 120.400 -0.336 0.000 2.402 160 K HA -0.037 4.283 4.320 -0.000 0.000 0.279 160 K C 0.441 176.851 176.600 -0.317 0.000 1.082 160 K CA 0.696 56.497 56.287 -0.811 0.000 1.080 160 K CB 0.245 31.965 32.500 -1.301 0.000 0.899 160 K HN 0.371 nan 8.250 nan 0.000 0.469 161 M N 1.407 120.981 119.600 -0.043 0.000 2.691 161 M HA 0.412 4.892 4.480 -0.000 0.000 0.293 161 M C -0.438 176.012 176.300 0.250 0.000 1.259 161 M CA -0.948 54.415 55.300 0.104 0.000 0.827 161 M CB 2.071 34.725 32.600 0.090 0.000 1.753 161 M HN 0.570 nan 8.290 nan 0.000 0.465 162 A N 0.469 123.376 122.820 0.146 0.000 2.366 162 A HA 0.825 5.145 4.320 -0.000 0.000 0.249 162 A C 0.176 177.833 177.584 0.122 0.000 1.084 162 A CA 0.369 52.479 52.037 0.122 0.000 0.794 162 A CB 0.063 19.114 19.000 0.085 0.000 1.034 162 A HN 0.973 nan 8.150 nan 0.000 0.491 163 G N -0.690 108.166 108.800 0.093 0.000 2.325 163 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 163 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 163 G C -0.825 174.089 174.900 0.023 0.000 1.448 163 G CA -0.344 44.803 45.100 0.078 0.000 0.838 163 G HN 1.138 nan 8.290 nan 0.000 0.579 164 Q N -0.271 119.533 119.800 0.008 0.000 2.757 164 Q HA 0.210 4.550 4.340 -0.000 0.000 0.366 164 Q C 0.084 176.008 176.000 -0.127 0.000 1.083 164 Q CA 0.987 56.750 55.803 -0.067 0.000 1.146 164 Q CB 0.091 28.799 28.738 -0.051 0.000 1.060 164 Q HN 0.703 nan 8.270 nan 0.000 0.416 165 M N 4.775 124.253 119.600 -0.205 0.000 2.190 165 M HA 0.609 5.089 4.480 -0.000 0.000 0.312 165 M C -0.185 175.988 176.300 -0.212 0.000 0.990 165 M CA 0.694 55.857 55.300 -0.228 0.000 0.927 165 M CB 1.127 33.572 32.600 -0.258 0.000 1.571 165 M HN 0.884 nan 8.290 nan 0.000 0.427 166 G N 3.924 112.621 108.800 -0.171 0.000 2.660 166 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.247 166 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.247 166 G C -0.228 174.607 174.900 -0.109 0.000 1.328 166 G CA -0.027 44.991 45.100 -0.137 0.000 0.884 166 G HN 1.400 nan 8.290 nan 0.000 0.531 167 N N -0.788 117.859 118.700 -0.087 0.000 2.741 167 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 167 N C 0.464 175.945 175.510 -0.049 0.000 1.115 167 N CA 2.891 55.902 53.050 -0.065 0.000 0.724 167 N CB -1.102 37.341 38.487 -0.073 0.000 1.090 167 N HN 1.183 nan 8.380 nan 0.000 0.558 168 E N -1.678 118.493 120.200 -0.048 0.000 2.396 168 E HA 0.413 4.763 4.350 -0.000 0.000 0.251 168 E C 0.889 177.477 176.600 -0.021 0.000 0.949 168 E CA -1.032 55.348 56.400 -0.033 0.000 0.834 168 E CB 1.154 30.832 29.700 -0.037 0.000 1.309 168 E HN 0.177 nan 8.360 nan 0.000 0.405 169 R N 0.173 120.667 120.500 -0.010 0.000 2.124 169 R HA -0.003 4.337 4.340 -0.000 0.000 0.215 169 R C 0.231 176.530 176.300 -0.002 0.000 1.145 169 R CA 1.336 57.437 56.100 0.002 0.000 0.898 169 R CB -0.480 29.826 30.300 0.009 0.000 0.790 169 R HN 0.567 nan 8.270 nan 0.000 0.458 170 V N 1.027 120.940 119.914 -0.001 0.000 3.480 170 V HA -0.181 3.939 4.120 -0.000 0.000 0.494 170 V C -0.820 175.274 176.094 0.001 0.000 0.682 170 V CA 0.962 63.259 62.300 -0.004 0.000 2.039 170 V CB -1.138 30.675 31.823 -0.017 0.000 2.474 170 V HN 0.946 nan 8.190 nan 0.000 0.505 171 T N 3.638 118.195 114.554 0.005 0.000 2.916 171 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 171 T C 0.352 175.053 174.700 0.003 0.000 1.064 171 T CA -0.029 62.075 62.100 0.007 0.000 1.011 171 T CB 2.007 70.887 68.868 0.019 0.000 1.152 171 T HN 1.247 nan 8.240 nan 0.000 0.510 172 V N 0.463 120.377 119.914 -0.000 0.000 2.735 172 V HA 0.413 4.533 4.120 -0.000 0.000 0.234 172 V C 0.233 176.326 176.094 -0.001 0.000 1.121 172 V CA 0.506 62.803 62.300 -0.005 0.000 1.160 172 V CB -0.910 30.904 31.823 -0.015 0.000 0.908 172 V HN 1.088 nan 8.190 nan 0.000 0.495 173 Q N -0.558 119.241 119.800 -0.001 0.000 3.202 173 Q HA -0.077 4.263 4.340 -0.000 0.000 0.044 173 Q C 0.105 176.104 176.000 -0.001 0.000 1.648 173 Q CA 0.320 56.126 55.803 0.004 0.000 0.417 173 Q CB -0.873 27.870 28.738 0.009 0.000 1.299 173 Q HN 0.593 nan 8.270 nan 0.000 0.348 174 S N 0.249 115.950 115.700 0.002 0.000 3.236 174 S HA -0.232 4.238 4.470 -0.000 0.000 0.629 174 S C -0.467 174.126 174.600 -0.011 0.000 2.873 174 S CA 1.111 59.310 58.200 -0.002 0.000 3.603 174 S CB -0.431 62.767 63.200 -0.003 0.000 0.287 174 S HN 1.456 nan 8.310 nan 0.000 1.458 175 L N 0.285 121.497 121.223 -0.017 0.000 1.765 175 L HA -0.079 4.261 4.340 -0.000 0.000 0.613 175 L C -1.272 175.578 176.870 -0.034 0.000 1.001 175 L CA 0.289 55.111 54.840 -0.031 0.000 1.298 175 L CB -1.092 40.943 42.059 -0.041 0.000 2.104 175 L HN 0.810 nan 8.230 nan 0.000 1.040 176 D N 2.533 122.914 120.400 -0.032 0.000 2.312 176 D HA 0.370 5.010 4.640 -0.000 0.000 0.252 176 D C 0.663 176.938 176.300 -0.041 0.000 1.150 176 D CA -0.226 53.758 54.000 -0.027 0.000 0.870 176 D CB 1.516 42.304 40.800 -0.020 0.000 1.153 176 D HN 0.351 nan 8.370 nan 0.000 0.457 177 V N 1.120 121.010 119.914 -0.040 0.000 2.509 177 V HA -0.012 4.108 4.120 -0.000 0.000 0.297 177 V C 0.617 176.687 176.094 -0.039 0.000 1.014 177 V CA -0.064 62.203 62.300 -0.055 0.000 1.127 177 V CB 0.682 32.482 31.823 -0.038 0.000 0.925 177 V HN 0.393 nan 8.190 nan 0.000 0.480 178 V N 5.368 125.252 119.914 -0.050 0.000 3.565 178 V HA 0.386 4.506 4.120 -0.000 0.000 0.260 178 V C 0.951 177.025 176.094 -0.033 0.000 1.231 178 V CA 1.055 63.331 62.300 -0.039 0.000 1.100 178 V CB -0.409 31.385 31.823 -0.048 0.000 0.807 178 V HN 1.059 nan 8.190 nan 0.000 0.454 179 R N -0.943 119.533 120.500 -0.039 0.000 2.858 179 R HA 0.468 4.808 4.340 -0.000 0.000 0.252 179 R C -2.453 173.827 176.300 -0.033 0.000 1.063 179 R CA -0.307 55.775 56.100 -0.029 0.000 0.955 179 R CB 2.096 32.378 30.300 -0.030 0.000 1.259 179 R HN -0.061 nan 8.270 nan 0.000 0.477 180 V N 2.796 122.702 119.914 -0.013 0.000 2.709 180 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 180 V C -1.251 174.843 176.094 0.000 0.000 1.062 180 V CA -0.460 61.837 62.300 -0.003 0.000 0.901 180 V CB 1.975 33.818 31.823 0.032 0.000 1.003 180 V HN 0.777 nan 8.190 nan 0.000 0.425 181 D N 3.142 123.541 120.400 -0.002 0.000 2.362 181 D HA 0.565 5.205 4.640 -0.000 0.000 0.232 181 D C 0.032 176.332 176.300 -0.001 0.000 1.329 181 D CA 0.128 54.127 54.000 -0.002 0.000 0.944 181 D CB 1.450 42.246 40.800 -0.008 0.000 1.471 181 D HN 0.708 nan 8.370 nan 0.000 0.533 182 A N 2.600 125.423 122.820 0.005 0.000 2.398 182 A HA 0.444 4.764 4.320 -0.000 0.000 0.264 182 A C 0.621 178.206 177.584 0.001 0.000 1.564 182 A CA 0.737 52.776 52.037 0.004 0.000 0.828 182 A CB -0.225 18.779 19.000 0.007 0.000 1.444 182 A HN 0.634 nan 8.150 nan 0.000 0.565 183 E N -2.330 117.871 120.200 0.001 0.000 2.609 183 E HA -0.294 4.056 4.350 -0.000 0.000 0.253 183 E C 0.417 177.016 176.600 -0.001 0.000 1.237 183 E CA 1.744 58.144 56.400 0.001 0.000 0.720 183 E CB -1.331 28.370 29.700 0.002 0.000 1.300 183 E HN 0.667 nan 8.360 nan 0.000 0.420 184 R N -1.109 119.389 120.500 -0.003 0.000 2.170 184 R HA 0.054 4.394 4.340 -0.000 0.000 0.153 184 R C -0.667 175.627 176.300 -0.011 0.000 0.724 184 R CA 0.404 56.500 56.100 -0.007 0.000 1.379 184 R CB 0.192 30.488 30.300 -0.007 0.000 1.439 184 R HN 0.103 nan 8.270 nan 0.000 0.456 185 N N 0.264 118.958 118.700 -0.009 0.000 2.754 185 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 185 N C -1.404 174.092 175.510 -0.023 0.000 1.093 185 N CA 1.116 54.158 53.050 -0.012 0.000 0.699 185 N CB -1.009 37.470 38.487 -0.013 0.000 1.016 185 N HN 0.198 nan 8.380 nan 0.000 0.552 186 L N 0.140 121.349 121.223 -0.024 0.000 2.330 186 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 186 L C -0.596 176.242 176.870 -0.054 0.000 1.013 186 L CA -0.829 53.988 54.840 -0.039 0.000 0.816 186 L CB 1.642 43.682 42.059 -0.032 0.000 1.287 186 L HN 0.147 nan 8.230 nan 0.000 0.435 187 L N 4.248 125.420 121.223 -0.084 0.000 2.580 187 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 187 L C -1.871 174.928 176.870 -0.117 0.000 0.955 187 L CA -0.216 54.550 54.840 -0.122 0.000 0.886 187 L CB 1.582 43.512 42.059 -0.215 0.000 1.263 187 L HN 0.370 nan 8.230 nan 0.000 0.406 188 L N 5.934 127.098 121.223 -0.098 0.000 2.282 188 L HA 0.778 5.118 4.340 -0.000 0.000 0.288 188 L C -0.079 176.731 176.870 -0.100 0.000 1.033 188 L CA -1.014 53.772 54.840 -0.090 0.000 0.807 188 L CB 1.690 43.707 42.059 -0.070 0.000 1.209 188 L HN 0.543 nan 8.230 nan 0.000 0.423 189 V N 0.475 120.327 119.914 -0.103 0.000 3.019 189 V HA 0.489 4.609 4.120 -0.000 0.000 0.317 189 V C -0.114 175.933 176.094 -0.077 0.000 1.094 189 V CA -1.298 60.943 62.300 -0.098 0.000 1.000 189 V CB 1.811 33.564 31.823 -0.117 0.000 1.060 189 V HN 0.702 nan 8.190 nan 0.000 0.443 190 K N 2.635 122.996 120.400 -0.065 0.000 2.165 190 K HA 0.457 4.777 4.320 -0.000 0.000 0.270 190 K C 0.550 177.118 176.600 -0.054 0.000 1.091 190 K CA 1.184 57.438 56.287 -0.055 0.000 1.019 190 K CB -0.724 31.750 32.500 -0.044 0.000 1.101 190 K HN 2.083 nan 8.250 nan 0.000 0.397 191 G N 3.256 112.020 108.800 -0.059 0.000 2.402 191 G HA2 0.146 4.106 3.960 -0.000 0.000 0.206 191 G HA3 0.146 4.106 3.960 -0.000 0.000 0.206 191 G C 0.009 174.881 174.900 -0.048 0.000 0.637 191 G CA 0.161 45.228 45.100 -0.054 0.000 0.974 191 G HN 1.787 nan 8.290 nan 0.000 0.308 192 A N -0.652 122.138 122.820 -0.049 0.000 2.406 192 A HA 0.469 4.789 4.320 -0.000 0.000 0.668 192 A C 0.785 178.345 177.584 -0.041 0.000 0.230 192 A CA 0.582 52.593 52.037 -0.043 0.000 0.150 192 A CB -1.578 17.400 19.000 -0.037 0.000 3.867 192 A HN 2.807 nan 8.150 nan 0.000 0.535 193 V N 0.572 120.460 119.914 -0.043 0.000 3.141 193 V HA 1.040 5.160 4.120 -0.000 0.000 0.312 193 V C -2.268 173.804 176.094 -0.037 0.000 1.157 193 V CA -1.627 60.649 62.300 -0.041 0.000 1.041 193 V CB 1.916 33.710 31.823 -0.049 0.000 1.071 193 V HN 0.964 nan 8.190 nan 0.000 0.441 194 P HA 0.607 nan 4.420 nan 0.000 0.274 194 P C 0.166 177.449 177.300 -0.029 0.000 1.256 194 P CA 0.979 64.060 63.100 -0.030 0.000 0.795 194 P CB 0.781 32.465 31.700 -0.026 0.000 1.038 195 G N -1.089 107.694 108.800 -0.028 0.000 2.650 195 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 195 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 195 G C -0.503 174.382 174.900 -0.027 0.000 1.205 195 G CA -0.368 44.717 45.100 -0.024 0.000 0.781 195 G HN 0.590 nan 8.290 nan 0.000 0.648 196 A N 0.808 123.614 122.820 -0.023 0.000 2.296 196 A HA 0.854 5.174 4.320 -0.000 0.000 0.264 196 A C 1.201 178.773 177.584 -0.020 0.000 1.097 196 A CA 0.750 52.774 52.037 -0.022 0.000 0.811 196 A CB 0.073 19.061 19.000 -0.020 0.000 1.072 196 A HN 2.074 nan 8.150 nan 0.000 0.495 197 T N 0.332 114.874 114.554 -0.020 0.000 2.902 197 T HA 0.426 4.776 4.350 -0.000 0.000 0.301 197 T C 1.340 176.031 174.700 -0.014 0.000 1.012 197 T CA 0.838 62.926 62.100 -0.019 0.000 1.151 197 T CB 0.547 69.404 68.868 -0.018 0.000 0.946 197 T HN 2.119 nan 8.240 nan 0.000 0.542 198 G N 2.595 111.387 108.800 -0.014 0.000 2.213 198 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 198 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 198 G C 0.408 175.310 174.900 0.002 0.000 0.992 198 G CA -0.090 45.007 45.100 -0.006 0.000 0.632 198 G HN 0.861 nan 8.290 nan 0.000 0.511 199 S N 1.609 117.308 115.700 -0.001 0.000 2.576 199 S HA 0.395 4.865 4.470 -0.000 0.000 0.272 199 S C 0.021 174.627 174.600 0.010 0.000 1.352 199 S CA -0.073 58.133 58.200 0.010 0.000 1.021 199 S CB 0.765 63.966 63.200 0.002 0.000 0.887 199 S HN 0.384 nan 8.310 nan 0.000 0.542 200 D N 1.269 121.692 120.400 0.039 0.000 2.308 200 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 200 D C -0.483 175.806 176.300 -0.019 0.000 1.127 200 D CA -0.268 53.742 54.000 0.017 0.000 0.876 200 D CB 0.722 41.600 40.800 0.129 0.000 1.176 200 D HN 0.052 nan 8.370 nan 0.000 0.446 201 L N 1.870 123.045 121.223 -0.081 0.000 2.334 201 L HA 0.510 4.850 4.340 -0.000 0.000 0.270 201 L C 0.206 177.009 176.870 -0.110 0.000 1.018 201 L CA -0.783 54.011 54.840 -0.076 0.000 0.811 201 L CB 1.417 43.427 42.059 -0.082 0.000 1.271 201 L HN 0.312 nan 8.230 nan 0.000 0.443 202 I N 2.291 122.833 120.570 -0.047 0.000 2.466 202 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 202 I C -0.575 175.566 176.117 0.040 0.000 1.033 202 I CA -0.722 60.584 61.300 0.010 0.000 1.123 202 I CB 1.918 39.968 38.000 0.084 0.000 1.237 202 I HN 0.223 nan 8.210 nan 0.000 0.460 203 V N 7.418 127.338 119.914 0.010 0.000 2.407 203 V HA 0.485 4.606 4.120 -0.000 0.000 0.278 203 V C -0.333 175.862 176.094 0.169 0.000 1.037 203 V CA 0.011 62.307 62.300 -0.007 0.000 0.900 203 V CB 1.305 32.968 31.823 -0.265 0.000 0.983 203 V HN 0.675 nan 8.190 nan 0.000 0.459 204 K N 6.148 126.650 120.400 0.171 0.000 2.295 204 K HA 0.639 4.959 4.320 -0.000 0.000 0.239 204 K C -2.792 173.948 176.600 0.234 0.000 0.991 204 K CA -2.070 54.332 56.287 0.191 0.000 0.845 204 K CB 1.918 34.499 32.500 0.135 0.000 1.197 204 K HN 0.415 nan 8.250 nan 0.000 0.441 205 P HA 0.028 nan 4.420 nan 0.000 0.271 205 P C -1.081 176.272 177.300 0.089 0.000 1.218 205 P CA -0.318 62.874 63.100 0.154 0.000 0.780 205 P CB 0.590 32.314 31.700 0.040 0.000 0.901 206 A N 2.508 125.370 122.820 0.070 0.000 2.511 206 A HA 0.094 4.414 4.320 -0.000 0.000 0.242 206 A C 1.426 179.031 177.584 0.035 0.000 1.069 206 A CA -0.031 52.033 52.037 0.045 0.000 0.763 206 A CB -0.331 18.687 19.000 0.031 0.000 1.001 206 A HN 0.536 nan 8.150 nan 0.000 0.498 207 V N 2.466 122.401 119.914 0.033 0.000 2.719 207 V HA 0.042 4.162 4.120 -0.000 0.000 0.252 207 V C 0.959 177.066 176.094 0.022 0.000 1.065 207 V CA 1.573 63.890 62.300 0.029 0.000 1.086 207 V CB -0.661 31.181 31.823 0.031 0.000 0.700 207 V HN 0.785 nan 8.190 nan 0.000 0.467 208 K N 0.460 120.872 120.400 0.020 0.000 2.106 208 K HA 0.693 5.013 4.320 -0.000 0.000 0.246 208 K C 0.304 176.913 176.600 0.014 0.000 0.987 208 K CA -0.065 56.232 56.287 0.016 0.000 0.904 208 K CB 1.513 34.022 32.500 0.014 0.000 1.071 208 K HN 0.427 nan 8.250 nan 0.000 0.453 209 A N 0.000 122.827 122.820 0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.043 52.037 0.010 0.000 0.836 209 A CB 0.000 19.005 19.000 0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486