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 3k9l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EFDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXXDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 T N 1.878 116.395 114.554 -0.062 0.000 2.901 2 T HA 0.278 4.628 4.350 -0.001 0.000 0.301 2 T C -0.591 174.003 174.700 -0.177 0.000 1.012 2 T CA 0.116 62.130 62.100 -0.143 0.000 1.135 2 T CB 0.393 69.160 68.868 -0.168 0.000 0.936 2 T HN 0.517 nan 8.240 nan 0.000 0.539 3 E N 1.993 122.032 120.200 -0.267 0.000 2.210 3 E HA 0.346 4.696 4.350 -0.001 0.000 0.266 3 E C -1.500 174.891 176.600 -0.349 0.000 0.883 3 E CA -0.733 55.551 56.400 -0.193 0.000 0.761 3 E CB 0.911 30.549 29.700 -0.103 0.000 1.156 3 E HN 0.591 nan 8.360 nan 0.000 0.412 4 Y N 2.694 122.983 120.300 -0.019 0.000 2.334 4 Y HA 0.322 4.871 4.550 -0.001 0.000 0.336 4 Y C -0.257 175.628 175.900 -0.024 0.000 0.960 4 Y CA -0.875 57.212 58.100 -0.022 0.000 1.164 4 Y CB 1.490 39.939 38.460 -0.018 0.000 1.155 4 Y HN 0.257 nan 8.280 nan 0.000 0.478 5 K N 5.050 125.492 120.400 0.070 0.000 2.268 5 K HA 0.483 4.802 4.320 -0.001 0.000 0.276 5 K C -1.087 175.485 176.600 -0.046 0.000 1.080 5 K CA -0.087 56.206 56.287 0.009 0.000 0.910 5 K CB 0.575 33.058 32.500 -0.029 0.000 1.163 5 K HN 0.545 nan 8.250 nan 0.000 0.465 6 L N 2.574 123.788 121.223 -0.015 0.000 2.331 6 L HA 0.632 4.971 4.340 -0.001 0.000 0.275 6 L C -0.466 176.352 176.870 -0.087 0.000 1.022 6 L CA -1.425 53.375 54.840 -0.067 0.000 0.812 6 L CB 1.644 43.754 42.059 0.084 0.000 1.257 6 L HN 0.176 nan 8.230 nan 0.000 0.435 7 V N 2.458 122.249 119.914 -0.205 0.000 2.531 7 V HA 0.371 4.491 4.120 -0.001 0.000 0.301 7 V C -0.183 175.943 176.094 0.054 0.000 1.034 7 V CA -0.673 61.585 62.300 -0.069 0.000 0.865 7 V CB 2.315 34.080 31.823 -0.098 0.000 0.995 7 V HN 0.437 nan 8.190 nan 0.000 0.424 8 V N 5.833 125.807 119.914 0.100 0.000 2.383 8 V HA 0.630 4.749 4.120 -0.001 0.000 0.275 8 V C 0.039 176.174 176.094 0.067 0.000 1.036 8 V CA -0.368 61.980 62.300 0.079 0.000 0.889 8 V CB 1.450 33.329 31.823 0.095 0.000 0.985 8 V HN 0.767 nan 8.190 nan 0.000 0.459 9 V N 2.068 121.994 119.914 0.021 0.000 3.074 9 V HA 1.165 5.284 4.120 -0.001 0.000 0.314 9 V C 0.018 175.921 176.094 -0.318 0.000 1.117 9 V CA -0.014 62.232 62.300 -0.090 0.000 1.014 9 V CB 1.643 33.458 31.823 -0.015 0.000 1.057 9 V HN 1.461 nan 8.190 nan 0.000 0.438 10 G N 0.241 108.644 108.800 -0.662 0.000 2.361 10 G HA2 0.608 4.567 3.960 -0.001 0.000 0.305 10 G HA3 0.608 4.567 3.960 -0.001 0.000 0.305 10 G C -0.329 174.327 174.900 -0.408 0.000 1.367 10 G CA -0.086 44.526 45.100 -0.814 0.000 0.951 10 G HN 2.065 nan 8.290 nan 0.000 0.615 11 A N -0.534 122.208 122.820 -0.130 0.000 2.492 11 A HA 0.602 4.921 4.320 -0.001 0.000 0.236 11 A C 1.447 179.073 177.584 0.071 0.000 1.078 11 A CA 1.086 53.193 52.037 0.116 0.000 0.773 11 A CB -0.124 18.980 19.000 0.174 0.000 1.023 11 A HN 2.431 nan 8.150 nan 0.000 0.504 12 G N -0.559 108.296 108.800 0.092 0.000 2.225 12 G HA2 0.503 4.463 3.960 -0.001 0.000 0.245 12 G HA3 0.503 4.463 3.960 -0.001 0.000 0.245 12 G C 1.231 176.162 174.900 0.051 0.000 1.249 12 G CA 0.539 45.675 45.100 0.061 0.000 0.919 12 G HN 2.390 nan 8.290 nan 0.000 0.486 13 G N 0.196 109.016 108.800 0.034 0.000 2.143 13 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.249 13 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.249 13 G C 1.154 176.076 174.900 0.037 0.000 0.981 13 G CA 0.782 45.900 45.100 0.031 0.000 0.665 13 G HN 1.952 nan 8.290 nan 0.000 0.528 14 V N -2.641 117.294 119.914 0.035 0.000 3.129 14 V HA 0.559 4.678 4.120 -0.001 0.000 0.259 14 V C 1.881 177.983 176.094 0.012 0.000 1.116 14 V CA 1.544 63.863 62.300 0.032 0.000 1.127 14 V CB -0.041 31.805 31.823 0.038 0.000 0.742 14 V HN 2.220 nan 8.190 nan 0.000 0.474 15 G N 0.184 108.993 108.800 0.015 0.000 2.145 15 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.145 15 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.145 15 G C 0.538 175.448 174.900 0.016 0.000 1.017 15 G CA 0.239 45.353 45.100 0.023 0.000 0.682 15 G HN 0.446 nan 8.290 nan 0.000 0.504 16 K N 0.508 120.913 120.400 0.008 0.000 2.009 16 K HA -0.069 4.250 4.320 -0.001 0.000 0.210 16 K C 2.606 179.226 176.600 0.033 0.000 1.049 16 K CA 1.818 58.117 56.287 0.019 0.000 0.929 16 K CB -0.266 32.242 32.500 0.014 0.000 0.714 16 K HN 0.294 nan 8.250 nan 0.000 0.440 17 S N 0.796 116.505 115.700 0.015 0.000 2.368 17 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 17 S C 2.142 176.717 174.600 -0.041 0.000 1.030 17 S CA 1.172 59.369 58.200 -0.004 0.000 0.999 17 S CB -0.252 62.942 63.200 -0.009 0.000 0.844 17 S HN 0.443 nan 8.310 nan 0.000 0.459 18 A N 1.421 124.227 122.820 -0.023 0.000 1.908 18 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 18 A C 2.115 179.711 177.584 0.020 0.000 1.181 18 A CA 1.246 53.277 52.037 -0.010 0.000 0.627 18 A CB -0.738 18.307 19.000 0.075 0.000 0.818 18 A HN 0.454 nan 8.150 nan 0.000 0.445 19 L N -0.948 120.308 121.223 0.055 0.000 2.056 19 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 19 L C 2.809 179.733 176.870 0.090 0.000 1.078 19 L CA 1.704 56.615 54.840 0.119 0.000 0.749 19 L CB -0.771 41.392 42.059 0.173 0.000 0.901 19 L HN 0.343 nan 8.230 nan 0.000 0.433 20 T N 0.080 114.643 114.554 0.015 0.000 2.701 20 T HA -0.132 4.218 4.350 -0.001 0.000 0.263 20 T C 1.896 176.356 174.700 -0.401 0.000 1.040 20 T CA 1.405 63.382 62.100 -0.205 0.000 1.147 20 T CB -0.190 68.533 68.868 -0.242 0.000 0.865 20 T HN 0.170 nan 8.240 nan 0.000 0.426 21 I N 0.930 121.294 120.570 -0.343 0.000 2.315 21 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 21 I C 2.765 178.739 176.117 -0.237 0.000 1.117 21 I CA 0.992 62.095 61.300 -0.328 0.000 1.404 21 I CB -0.301 37.539 38.000 -0.267 0.000 1.071 21 I HN 0.169 nan 8.210 nan 0.000 0.419 22 Q N 1.153 120.850 119.800 -0.172 0.000 2.050 22 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 22 Q C 2.082 178.009 176.000 -0.121 0.000 0.980 22 Q CA 1.853 57.596 55.803 -0.099 0.000 0.840 22 Q CB -0.457 28.270 28.738 -0.019 0.000 0.898 22 Q HN 0.447 nan 8.270 nan 0.000 0.424 23 L N -0.463 120.640 121.223 -0.199 0.000 1.994 23 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 23 L C 1.955 178.689 176.870 -0.226 0.000 1.071 23 L CA 1.639 56.309 54.840 -0.283 0.000 0.745 23 L CB -0.448 41.212 42.059 -0.665 0.000 0.892 23 L HN 0.302 nan 8.230 nan 0.000 0.431 24 I N -0.956 119.461 120.570 -0.255 0.000 2.277 24 I HA -0.159 4.011 4.170 -0.001 0.000 0.243 24 I C 2.356 178.438 176.117 -0.058 0.000 1.094 24 I CA 1.306 62.511 61.300 -0.158 0.000 1.393 24 I CB -1.221 36.664 38.000 -0.191 0.000 1.078 24 I HN 0.443 nan 8.210 nan 0.000 0.417 25 Q N -0.120 119.657 119.800 -0.039 0.000 2.391 25 Q HA 0.105 4.445 4.340 -0.001 0.000 0.211 25 Q C -0.041 176.023 176.000 0.106 0.000 0.908 25 Q CA -0.020 55.829 55.803 0.076 0.000 0.920 25 Q CB 0.485 29.340 28.738 0.195 0.000 1.056 25 Q HN 0.387 nan 8.270 nan 0.000 0.523 26 N N 1.281 120.009 118.700 0.048 0.000 2.816 26 N HA -0.126 4.613 4.740 -0.001 0.000 0.247 26 N C -1.327 174.271 175.510 0.148 0.000 1.100 26 N CA 0.957 54.041 53.050 0.057 0.000 0.687 26 N CB -1.198 37.314 38.487 0.041 0.000 1.003 26 N HN 0.573 nan 8.380 nan 0.000 0.554 27 H N -1.923 117.159 119.070 0.021 0.000 3.079 27 H HA 0.332 4.888 4.556 -0.001 0.000 0.356 27 H C -1.523 173.876 175.328 0.118 0.000 1.221 27 H CA -0.658 55.425 56.048 0.058 0.000 1.185 27 H CB 0.601 30.378 29.762 0.025 0.000 1.882 27 H HN -0.042 nan 8.280 nan 0.000 0.543 28 F N 4.102 124.004 119.950 -0.081 0.000 2.420 28 F HA 0.241 4.767 4.527 -0.001 0.000 0.352 28 F C 1.175 176.941 175.800 -0.057 0.000 1.108 28 F CA -0.247 57.691 58.000 -0.103 0.000 1.162 28 F CB 0.976 39.963 39.000 -0.021 0.000 1.118 28 F HN 0.435 nan 8.300 nan 0.000 0.510 29 V N 1.282 120.776 119.914 -0.700 0.000 3.380 29 V HA 0.048 4.168 4.120 -0.001 0.000 0.268 29 V C 0.905 176.705 176.094 -0.491 0.000 1.168 29 V CA 0.929 62.983 62.300 -0.411 0.000 1.156 29 V CB -1.370 30.347 31.823 -0.178 0.000 0.785 29 V HN 0.906 nan 8.190 nan 0.000 0.487 30 D N 1.188 120.867 120.400 -1.202 0.000 3.574 30 D HA -0.309 4.330 4.640 -0.001 0.000 0.153 30 D C 0.997 177.142 176.300 -0.258 0.000 0.965 30 D CA 2.367 56.011 54.000 -0.593 0.000 1.047 30 D CB -0.960 39.758 40.800 -0.136 0.000 0.492 30 D HN 0.616 nan 8.370 nan 0.000 0.492 31 E N -0.598 119.564 120.200 -0.064 0.000 2.476 31 E HA 0.124 4.474 4.350 -0.001 0.000 0.191 31 E C -0.009 176.605 176.600 0.023 0.000 1.064 31 E CA -0.331 56.061 56.400 -0.013 0.000 0.866 31 E CB 0.029 29.742 29.700 0.022 0.000 0.952 31 E HN 0.226 nan 8.360 nan 0.000 0.492 32 F N 2.015 121.899 119.950 -0.110 0.000 2.444 32 F HA 0.113 4.639 4.527 -0.001 0.000 0.360 32 F C 0.012 175.772 175.800 -0.066 0.000 1.106 32 F CA -0.892 57.066 58.000 -0.069 0.000 1.170 32 F CB 0.638 39.607 39.000 -0.051 0.000 1.113 32 F HN -0.251 nan 8.300 nan 0.000 0.521 33 D N 9.015 128.947 120.400 -0.780 0.000 2.456 33 D HA 0.239 4.878 4.640 -0.001 0.000 0.219 33 D C -2.473 173.301 176.300 -0.877 0.000 1.126 33 D CA -2.091 51.547 54.000 -0.605 0.000 0.890 33 D CB 0.664 41.272 40.800 -0.321 0.000 1.025 33 D HN 0.270 nan 8.370 nan 0.000 0.511 34 P HA 0.069 nan 4.420 nan 0.000 0.276 34 P C -0.116 177.097 177.300 -0.145 0.000 1.253 34 P CA -0.334 62.546 63.100 -0.367 0.000 0.766 34 P CB 0.667 32.385 31.700 0.030 0.000 0.845 35 T N 5.019 119.516 114.554 -0.095 0.000 2.776 35 T HA 0.259 4.608 4.350 -0.001 0.000 0.292 35 T C 1.004 175.707 174.700 0.006 0.000 0.921 35 T CA -0.881 61.198 62.100 -0.036 0.000 1.038 35 T CB -1.238 67.613 68.868 -0.029 0.000 0.910 35 T HN 0.386 nan 8.240 nan 0.000 0.536 36 I N 2.533 123.110 120.570 0.012 0.000 3.461 36 I HA -0.143 4.026 4.170 -0.001 0.000 0.351 36 I C 0.246 176.319 176.117 -0.074 0.000 1.167 36 I CA 0.574 61.868 61.300 -0.010 0.000 1.677 36 I CB 0.091 38.084 38.000 -0.013 0.000 1.231 36 I HN 0.647 nan 8.210 nan 0.000 0.443 37 E N 5.203 125.307 120.200 -0.161 0.000 2.346 37 E HA 0.031 4.381 4.350 -0.001 0.000 0.317 37 E C 0.335 176.766 176.600 -0.282 0.000 1.404 37 E CA 0.016 56.299 56.400 -0.195 0.000 1.534 37 E CB -0.182 29.401 29.700 -0.196 0.000 1.309 37 E HN 0.808 nan 8.360 nan 0.000 0.499 38 D N 0.994 121.284 120.400 -0.184 0.000 3.393 38 D HA -0.226 4.414 4.640 -0.001 0.000 0.178 38 D C -0.180 175.979 176.300 -0.236 0.000 1.201 38 D CA 1.695 55.600 54.000 -0.158 0.000 1.086 38 D CB -0.898 39.829 40.800 -0.123 0.000 0.568 38 D HN 0.375 nan 8.370 nan 0.000 0.637 39 S N -0.959 114.625 115.700 -0.193 0.000 2.654 39 S HA 0.629 5.099 4.470 -0.001 0.000 0.283 39 S C -0.386 174.052 174.600 -0.269 0.000 1.180 39 S CA -0.642 57.457 58.200 -0.167 0.000 1.021 39 S CB 0.976 64.154 63.200 -0.036 0.000 1.018 39 S HN 0.386 nan 8.310 nan 0.000 0.532 40 Y N 0.720 121.024 120.300 0.007 0.000 2.313 40 Y HA 0.558 5.107 4.550 -0.002 0.000 0.332 40 Y C 0.967 176.863 175.900 -0.006 0.000 1.071 40 Y CA -0.492 57.606 58.100 -0.003 0.000 1.169 40 Y CB 1.073 39.523 38.460 -0.016 0.000 1.192 40 Y HN 0.549 nan 8.280 nan 0.000 0.487 41 R N 2.790 123.361 120.500 0.119 0.000 2.574 41 R HA 0.569 4.909 4.340 -0.001 0.000 0.288 41 R C -1.355 174.981 176.300 0.061 0.000 1.004 41 R CA -1.131 55.010 56.100 0.069 0.000 0.895 41 R CB 2.382 32.702 30.300 0.033 0.000 1.191 41 R HN 0.633 nan 8.270 nan 0.000 0.444 42 K N 1.633 122.061 120.400 0.046 0.000 2.557 42 K HA 0.156 4.475 4.320 -0.001 0.000 0.261 42 K C -1.635 174.981 176.600 0.026 0.000 0.932 42 K CA -0.620 55.687 56.287 0.033 0.000 0.829 42 K CB 2.503 35.019 32.500 0.025 0.000 1.358 42 K HN 0.485 nan 8.250 nan 0.000 0.430 43 Q N 2.751 122.564 119.800 0.021 0.000 2.243 43 Q HA 0.508 4.848 4.340 -0.001 0.000 0.252 43 Q C -0.893 175.115 176.000 0.013 0.000 0.909 43 Q CA -0.690 55.124 55.803 0.018 0.000 0.922 43 Q CB 1.428 30.175 28.738 0.015 0.000 1.215 43 Q HN 0.489 nan 8.270 nan 0.000 0.427 44 V N -0.015 119.900 119.914 0.002 0.000 3.188 44 V HA 0.674 4.793 4.120 -0.001 0.000 0.305 44 V C -1.118 174.949 176.094 -0.044 0.000 1.232 44 V CA -0.967 61.325 62.300 -0.013 0.000 1.043 44 V CB 2.043 33.850 31.823 -0.026 0.000 1.068 44 V HN 0.438 nan 8.190 nan 0.000 0.439 45 V N 2.871 122.755 119.914 -0.050 0.000 2.357 45 V HA 0.567 4.686 4.120 -0.001 0.000 0.284 45 V C -0.332 175.670 176.094 -0.154 0.000 1.018 45 V CA -0.169 62.092 62.300 -0.066 0.000 0.841 45 V CB 1.041 32.856 31.823 -0.014 0.000 0.991 45 V HN 0.728 nan 8.190 nan 0.000 0.437 46 I N 3.986 124.419 120.570 -0.228 0.000 2.389 46 I HA 0.466 4.635 4.170 -0.001 0.000 0.288 46 I C 0.005 176.037 176.117 -0.142 0.000 0.999 46 I CA -0.498 60.607 61.300 -0.326 0.000 1.129 46 I CB 1.625 39.279 38.000 -0.576 0.000 1.288 46 I HN 0.537 nan 8.210 nan 0.000 0.444 47 D N 5.241 125.602 120.400 -0.064 0.000 2.837 47 D HA -0.199 4.440 4.640 -0.001 0.000 0.230 47 D C 1.146 177.438 176.300 -0.014 0.000 1.152 47 D CA 1.760 55.748 54.000 -0.020 0.000 0.736 47 D CB -0.908 39.879 40.800 -0.022 0.000 1.084 47 D HN 1.157 nan 8.370 nan 0.000 0.429 48 G N -0.033 108.758 108.800 -0.014 0.000 2.199 48 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.254 48 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.254 48 G C 0.097 174.994 174.900 -0.006 0.000 0.982 48 G CA 0.532 45.629 45.100 -0.005 0.000 0.632 48 G HN 0.631 nan 8.290 nan 0.000 0.529 49 E N 1.186 121.377 120.200 -0.016 0.000 2.156 49 E HA 0.563 4.912 4.350 -0.001 0.000 0.279 49 E C -0.282 176.315 176.600 -0.005 0.000 0.965 49 E CA -0.339 56.061 56.400 0.000 0.000 0.789 49 E CB 0.714 30.426 29.700 0.020 0.000 1.098 49 E HN 0.091 nan 8.360 nan 0.000 0.397 50 T N 4.299 118.859 114.554 0.009 0.000 2.780 50 T HA 0.357 4.706 4.350 -0.001 0.000 0.294 50 T C -0.128 174.594 174.700 0.036 0.000 0.949 50 T CA -0.547 61.559 62.100 0.010 0.000 1.074 50 T CB -0.091 68.781 68.868 0.008 0.000 0.910 50 T HN 0.641 nan 8.240 nan 0.000 0.501 51 C N 2.560 121.888 119.300 0.047 0.000 3.318 51 C HA 0.881 5.341 4.460 -0.001 0.000 0.329 51 C C -1.257 173.777 174.990 0.073 0.000 1.449 51 C CA -1.247 57.830 59.018 0.098 0.000 1.397 51 C CB 0.444 28.355 27.740 0.286 0.000 1.810 51 C HN 0.676 nan 8.230 nan 0.000 0.449 52 L N 1.430 122.706 121.223 0.087 0.000 2.319 52 L HA 0.654 4.993 4.340 -0.001 0.000 0.281 52 L C -0.608 176.326 176.870 0.106 0.000 1.005 52 L CA -0.761 54.117 54.840 0.063 0.000 0.828 52 L CB 1.055 43.130 42.059 0.027 0.000 1.227 52 L HN 0.733 nan 8.230 nan 0.000 0.415 53 L N 4.381 125.656 121.223 0.086 0.000 2.281 53 L HA 0.357 4.696 4.340 -0.001 0.000 0.285 53 L C -0.389 176.526 176.870 0.075 0.000 1.074 53 L CA -0.317 54.580 54.840 0.095 0.000 0.817 53 L CB 1.030 43.116 42.059 0.044 0.000 1.168 53 L HN 0.547 nan 8.230 nan 0.000 0.434 54 D N 5.322 125.772 120.400 0.083 0.000 2.414 54 D HA 0.431 5.070 4.640 -0.001 0.000 0.232 54 D C -0.698 175.652 176.300 0.084 0.000 1.070 54 D CA -0.272 53.769 54.000 0.069 0.000 0.839 54 D CB 1.084 41.908 40.800 0.040 0.000 1.079 54 D HN 0.276 nan 8.370 nan 0.000 0.521 55 I N 3.866 124.508 120.570 0.121 0.000 2.389 55 I HA 0.215 4.384 4.170 -0.001 0.000 0.288 55 I C -0.549 175.683 176.117 0.192 0.000 0.999 55 I CA -1.085 60.307 61.300 0.154 0.000 1.129 55 I CB 1.954 40.040 38.000 0.144 0.000 1.288 55 I HN 0.181 nan 8.210 nan 0.000 0.444 56 L N 6.586 127.890 121.223 0.135 0.000 2.262 56 L HA 0.404 4.744 4.340 -0.001 0.000 0.288 56 L C -0.465 176.495 176.870 0.150 0.000 1.035 56 L CA -0.064 54.849 54.840 0.121 0.000 0.820 56 L CB 0.815 42.915 42.059 0.069 0.000 1.204 56 L HN 0.429 nan 8.230 nan 0.000 0.424 57 D N 2.812 123.326 120.400 0.190 0.000 2.295 57 D HA 0.345 4.985 4.640 -0.001 0.000 0.248 57 D C -0.208 176.163 176.300 0.118 0.000 1.154 57 D CA 0.013 54.119 54.000 0.176 0.000 0.857 57 D CB 0.978 41.938 40.800 0.266 0.000 1.117 57 D HN 0.642 nan 8.370 nan 0.000 0.468 58 T N 0.575 115.188 114.554 0.097 0.000 2.945 58 T HA 0.796 5.146 4.350 -0.001 0.000 0.286 58 T C 0.106 174.846 174.700 0.066 0.000 1.025 58 T CA -0.927 61.223 62.100 0.083 0.000 1.039 58 T CB 1.569 70.496 68.868 0.098 0.000 1.068 58 T HN 0.342 nan 8.240 nan 0.000 0.497 59 A N 0.547 123.405 122.820 0.063 0.000 2.264 59 A HA 0.889 5.208 4.320 -0.001 0.000 0.304 59 A C 0.564 178.191 177.584 0.071 0.000 1.100 59 A CA -0.248 51.821 52.037 0.052 0.000 0.839 59 A CB 0.452 19.476 19.000 0.040 0.000 1.121 59 A HN 1.416 nan 8.150 nan 0.000 0.496 70 Q N -1.156 118.672 119.800 0.046 0.000 2.137 70 Q HA 0.180 4.519 4.340 -0.001 0.000 0.198 70 Q C 2.648 178.690 176.000 0.070 0.000 0.960 70 Q CA 2.997 58.828 55.803 0.047 0.000 0.847 70 Q CB -1.626 27.131 28.738 0.033 0.000 0.915 70 Q HN 2.012 nan 8.270 nan 0.000 0.448 71 Y N 0.520 120.868 120.300 0.080 0.000 2.062 71 Y HA -0.291 4.258 4.550 -0.001 0.000 0.276 71 Y C 2.653 178.667 175.900 0.190 0.000 1.189 71 Y CA 2.683 60.847 58.100 0.108 0.000 1.130 71 Y CB -0.958 37.573 38.460 0.119 0.000 0.959 71 Y HN 0.491 nan 8.280 nan 0.000 0.499 72 M N -1.060 118.677 119.600 0.227 0.000 2.159 72 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 72 M C 2.266 178.730 176.300 0.273 0.000 1.063 72 M CA 1.891 57.388 55.300 0.327 0.000 1.110 72 M CB -0.291 32.373 32.600 0.107 0.000 1.374 72 M HN 0.444 nan 8.290 nan 0.000 0.411 73 R N -0.959 119.626 120.500 0.143 0.000 2.240 73 R HA -0.008 4.332 4.340 -0.001 0.000 0.203 73 R C 1.854 178.210 176.300 0.093 0.000 1.011 73 R CA 0.990 57.153 56.100 0.104 0.000 1.007 73 R CB 0.004 30.338 30.300 0.058 0.000 0.911 73 R HN 0.344 nan 8.270 nan 0.000 0.468 74 T N -0.404 114.203 114.554 0.089 0.000 2.866 74 T HA 0.051 4.400 4.350 -0.001 0.000 0.250 74 T C 1.085 175.795 174.700 0.016 0.000 1.033 74 T CA 0.717 62.843 62.100 0.045 0.000 1.145 74 T CB -0.241 68.645 68.868 0.030 0.000 0.866 74 T HN 0.337 nan 8.240 nan 0.000 0.434 75 G N 1.167 109.962 108.800 -0.009 0.000 2.368 75 G HA2 0.021 3.981 3.960 -0.001 0.000 0.233 75 G HA3 0.021 3.981 3.960 -0.001 0.000 0.233 75 G C 0.298 175.083 174.900 -0.192 0.000 1.267 75 G CA -0.159 44.800 45.100 -0.235 0.000 0.873 75 G HN 0.467 nan 8.290 nan 0.000 0.539 76 E N 1.021 121.101 120.200 -0.200 0.000 2.307 76 E HA 0.184 4.534 4.350 -0.001 0.000 0.195 76 E C 1.291 177.820 176.600 -0.117 0.000 0.975 76 E CA 0.512 56.863 56.400 -0.082 0.000 0.878 76 E CB 0.607 30.302 29.700 -0.009 0.000 0.845 76 E HN 0.562 nan 8.360 nan 0.000 0.488 77 G N 0.275 108.893 108.800 -0.304 0.000 2.659 77 G HA2 0.540 4.500 3.960 -0.001 0.000 0.296 77 G HA3 0.540 4.500 3.960 -0.001 0.000 0.296 77 G C -1.524 173.056 174.900 -0.533 0.000 1.369 77 G CA -0.675 44.284 45.100 -0.235 0.000 0.937 77 G HN -0.057 nan 8.290 nan 0.000 0.485 78 F N 0.315 120.253 119.950 -0.019 0.000 2.493 78 F HA 0.471 4.998 4.527 -0.000 0.000 0.329 78 F C -0.194 175.579 175.800 -0.044 0.000 1.126 78 F CA -0.854 57.134 58.000 -0.020 0.000 0.937 78 F CB 2.432 41.420 39.000 -0.021 0.000 1.146 78 F HN 0.245 nan 8.300 nan 0.000 0.442 79 L N 4.117 125.374 121.223 0.057 0.000 2.268 79 L HA 0.404 4.743 4.340 -0.001 0.000 0.289 79 L C -0.806 176.071 176.870 0.011 0.000 1.064 79 L CA -0.055 54.758 54.840 -0.045 0.000 0.824 79 L CB 0.146 42.070 42.059 -0.225 0.000 1.202 79 L HN 0.705 nan 8.230 nan 0.000 0.433 80 C N 4.920 124.247 119.300 0.044 0.000 2.225 80 C HA 0.557 5.017 4.460 -0.001 0.000 0.328 80 C C 0.156 175.198 174.990 0.086 0.000 1.187 80 C CA -0.977 58.071 59.018 0.051 0.000 1.665 80 C CB 0.048 27.845 27.740 0.095 0.000 2.253 80 C HN 0.503 nan 8.230 nan 0.000 0.497 81 V N 5.316 125.242 119.914 0.019 0.000 2.459 81 V HA 0.675 4.794 4.120 -0.001 0.000 0.295 81 V C -0.165 176.014 176.094 0.143 0.000 1.029 81 V CA -0.394 61.924 62.300 0.030 0.000 0.874 81 V CB 1.091 32.881 31.823 -0.055 0.000 0.985 81 V HN 0.761 nan 8.190 nan 0.000 0.438 82 F N 2.177 122.174 119.950 0.078 0.000 2.654 82 F HA 1.004 5.530 4.527 -0.001 0.000 0.334 82 F C -0.135 175.727 175.800 0.104 0.000 1.078 82 F CA -1.475 56.594 58.000 0.115 0.000 0.986 82 F CB 1.562 40.699 39.000 0.229 0.000 1.362 82 F HN 0.578 nan 8.300 nan 0.000 0.498 83 A N 1.428 124.341 122.820 0.155 0.000 2.330 83 A HA 0.599 4.918 4.320 -0.001 0.000 0.327 83 A C 0.412 178.080 177.584 0.140 0.000 1.155 83 A CA -0.534 51.506 52.037 0.005 0.000 0.803 83 A CB 0.466 19.502 19.000 0.060 0.000 1.208 83 A HN 1.086 nan 8.150 nan 0.000 0.477 84 I N 0.549 121.122 120.570 0.005 0.000 3.083 84 I HA -0.065 4.105 4.170 -0.001 0.000 0.273 84 I C 1.042 177.219 176.117 0.100 0.000 1.297 84 I CA 1.407 62.779 61.300 0.120 0.000 1.452 84 I CB -0.484 37.543 38.000 0.045 0.000 1.078 84 I HN 0.541 nan 8.210 nan 0.000 0.484 85 N N 1.175 119.923 118.700 0.081 0.000 2.238 85 N HA 0.034 4.773 4.740 -0.001 0.000 0.222 85 N C -0.369 175.192 175.510 0.085 0.000 1.133 85 N CA -0.153 52.935 53.050 0.064 0.000 0.854 85 N CB -0.579 37.933 38.487 0.042 0.000 1.041 85 N HN 0.654 nan 8.380 nan 0.000 0.510 86 N N -0.315 118.464 118.700 0.133 0.000 2.690 86 N HA 0.171 4.910 4.740 -0.001 0.000 0.255 86 N C -0.118 175.501 175.510 0.182 0.000 1.195 86 N CA -0.156 52.979 53.050 0.142 0.000 0.790 86 N CB 0.794 39.370 38.487 0.149 0.000 1.216 86 N HN -0.153 nan 8.380 nan 0.000 0.528 87 T N 1.041 115.674 114.554 0.133 0.000 2.684 87 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 87 T C 1.772 176.576 174.700 0.173 0.000 1.036 87 T CA 1.316 63.499 62.100 0.140 0.000 1.148 87 T CB -0.134 68.786 68.868 0.087 0.000 0.863 87 T HN 0.396 nan 8.240 nan 0.000 0.436 88 K N 1.922 122.402 120.400 0.134 0.000 2.059 88 K HA -0.173 4.147 4.320 -0.001 0.000 0.212 88 K C 2.483 179.176 176.600 0.155 0.000 1.050 88 K CA 2.234 58.593 56.287 0.121 0.000 0.927 88 K CB -0.824 31.735 32.500 0.099 0.000 0.714 88 K HN 0.445 nan 8.250 nan 0.000 0.447 89 S N -0.503 115.316 115.700 0.197 0.000 2.370 89 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 89 S C 2.067 176.824 174.600 0.263 0.000 1.033 89 S CA 1.224 59.571 58.200 0.245 0.000 1.011 89 S CB -0.883 62.482 63.200 0.274 0.000 0.852 89 S HN 0.390 nan 8.310 nan 0.000 0.457 90 F N 2.700 122.676 119.950 0.044 0.000 2.146 90 F HA 0.064 4.590 4.527 -0.001 0.000 0.298 90 F C 2.281 178.003 175.800 -0.130 0.000 1.096 90 F CA 1.677 59.517 58.000 -0.267 0.000 1.275 90 F CB -0.510 38.224 39.000 -0.443 0.000 1.008 90 F HN 0.251 nan 8.300 nan 0.000 0.480 91 E N -0.299 119.880 120.200 -0.035 0.000 2.153 91 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 91 E C 1.580 178.156 176.600 -0.040 0.000 0.988 91 E CA 1.257 57.603 56.400 -0.090 0.000 0.811 91 E CB -0.228 29.484 29.700 0.019 0.000 0.746 91 E HN 0.397 nan 8.360 nan 0.000 0.466 92 D N 0.509 120.944 120.400 0.057 0.000 2.312 92 D HA -0.087 4.552 4.640 -0.001 0.000 0.211 92 D C 1.720 178.158 176.300 0.231 0.000 0.964 92 D CA 0.378 54.463 54.000 0.141 0.000 0.877 92 D CB 0.034 40.996 40.800 0.270 0.000 0.924 92 D HN 0.140 nan 8.370 nan 0.000 0.515 93 I N 0.573 121.225 120.570 0.136 0.000 2.208 93 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 93 I C 2.269 178.474 176.117 0.146 0.000 1.097 93 I CA 1.273 62.670 61.300 0.161 0.000 1.363 93 I CB -1.012 36.995 38.000 0.011 0.000 1.051 93 I HN 0.152 nan 8.210 nan 0.000 0.413 94 H N 1.597 120.679 119.070 0.020 0.000 2.352 94 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 94 H C 2.236 177.534 175.328 -0.050 0.000 1.097 94 H CA 1.806 57.867 56.048 0.021 0.000 1.311 94 H CB 0.170 29.941 29.762 0.016 0.000 1.377 94 H HN 0.313 nan 8.280 nan 0.000 0.504 95 Q N -0.516 119.216 119.800 -0.114 0.000 2.084 95 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 95 Q C 2.183 177.996 176.000 -0.313 0.000 0.978 95 Q CA 1.565 57.217 55.803 -0.252 0.000 0.844 95 Q CB -0.639 27.949 28.738 -0.251 0.000 0.898 95 Q HN 0.629 nan 8.270 nan 0.000 0.426 96 Y N 1.095 121.311 120.300 -0.140 0.000 2.128 96 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 96 Y C 2.773 178.528 175.900 -0.242 0.000 1.154 96 Y CA 1.596 59.608 58.100 -0.147 0.000 1.149 96 Y CB -0.268 38.145 38.460 -0.079 0.000 0.976 96 Y HN 0.078 nan 8.280 nan 0.000 0.505 97 R N 0.474 120.885 120.500 -0.148 0.000 2.096 97 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 97 R C 1.941 178.026 176.300 -0.357 0.000 1.127 97 R CA 1.556 57.463 56.100 -0.321 0.000 0.968 97 R CB -0.047 29.941 30.300 -0.521 0.000 0.861 97 R HN 0.254 nan 8.270 nan 0.000 0.440 98 E N 0.442 120.404 120.200 -0.397 0.000 2.106 98 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 98 E C 1.819 178.271 176.600 -0.247 0.000 0.984 98 E CA 0.996 57.189 56.400 -0.345 0.000 0.806 98 E CB -0.094 29.372 29.700 -0.390 0.000 0.750 98 E HN 0.509 nan 8.360 nan 0.000 0.458 99 Q N 0.429 120.087 119.800 -0.236 0.000 2.050 99 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 99 Q C 2.335 178.214 176.000 -0.202 0.000 0.980 99 Q CA 1.014 56.704 55.803 -0.189 0.000 0.840 99 Q CB -0.052 28.582 28.738 -0.173 0.000 0.898 99 Q HN 0.242 nan 8.270 nan 0.000 0.424 100 I N 0.631 121.032 120.570 -0.282 0.000 2.163 100 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 100 I C 2.225 178.169 176.117 -0.289 0.000 1.085 100 I CA 1.460 62.510 61.300 -0.417 0.000 1.347 100 I CB -0.228 37.350 38.000 -0.703 0.000 1.044 100 I HN 0.162 nan 8.210 nan 0.000 0.408 101 K N 0.420 120.676 120.400 -0.240 0.000 2.097 101 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 101 K C 2.261 178.792 176.600 -0.115 0.000 1.049 101 K CA 1.143 57.334 56.287 -0.161 0.000 0.933 101 K CB -0.136 32.271 32.500 -0.155 0.000 0.717 101 K HN 0.297 nan 8.250 nan 0.000 0.442 102 R N 0.422 120.850 120.500 -0.121 0.000 2.062 102 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 102 R C 2.349 178.609 176.300 -0.067 0.000 1.136 102 R CA 1.370 57.419 56.100 -0.085 0.000 0.948 102 R CB -0.682 29.566 30.300 -0.087 0.000 0.845 102 R HN 0.007 nan 8.270 nan 0.000 0.430 103 V N 1.896 121.764 119.914 -0.078 0.000 2.407 103 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 103 V C 2.013 178.092 176.094 -0.024 0.000 1.055 103 V CA 1.605 63.877 62.300 -0.046 0.000 1.049 103 V CB -0.314 31.483 31.823 -0.043 0.000 0.662 103 V HN 0.230 nan 8.190 nan 0.000 0.455 104 K N -1.001 119.376 120.400 -0.038 0.000 2.459 104 K HA -0.012 4.308 4.320 -0.001 0.000 0.193 104 K C 0.710 177.307 176.600 -0.005 0.000 1.030 104 K CA 0.259 56.545 56.287 -0.002 0.000 1.026 104 K CB -0.394 32.108 32.500 0.005 0.000 0.809 104 K HN 0.412 nan 8.250 nan 0.000 0.504 105 D N 0.583 120.969 120.400 -0.023 0.000 2.983 105 D HA -0.148 4.491 4.640 -0.001 0.000 0.225 105 D C -0.587 175.706 176.300 -0.012 0.000 1.174 105 D CA 1.040 55.029 54.000 -0.018 0.000 0.831 105 D CB -0.907 39.889 40.800 -0.006 0.000 1.104 105 D HN 0.241 nan 8.370 nan 0.000 0.421 106 S N -0.534 115.155 115.700 -0.018 0.000 2.548 106 S HA 0.389 4.859 4.470 -0.001 0.000 0.286 106 S C 0.164 174.752 174.600 -0.020 0.000 1.098 106 S CA -0.691 57.506 58.200 -0.005 0.000 0.930 106 S CB 1.770 64.979 63.200 0.016 0.000 1.070 106 S HN -0.084 nan 8.310 nan 0.000 0.480 107 D N 2.074 122.470 120.400 -0.005 0.000 2.339 107 D HA 0.165 4.805 4.640 -0.001 0.000 0.217 107 D C -0.448 175.856 176.300 0.006 0.000 1.050 107 D CA 0.436 54.429 54.000 -0.012 0.000 0.856 107 D CB 0.199 41.000 40.800 0.002 0.000 0.922 107 D HN 0.661 nan 8.370 nan 0.000 0.518 108 D N 0.599 121.015 120.400 0.028 0.000 2.330 108 D HA 0.202 4.841 4.640 -0.001 0.000 0.249 108 D C -1.332 175.003 176.300 0.059 0.000 1.306 108 D CA -0.428 53.614 54.000 0.070 0.000 0.956 108 D CB 1.041 41.915 40.800 0.124 0.000 1.261 108 D HN -0.333 nan 8.370 nan 0.000 0.544 109 V N 4.155 124.069 119.914 0.001 0.000 2.555 109 V HA 0.571 4.691 4.120 -0.001 0.000 0.302 109 V C -2.018 174.013 176.094 -0.105 0.000 1.038 109 V CA -1.941 60.349 62.300 -0.016 0.000 0.887 109 V CB 1.812 33.645 31.823 0.017 0.000 0.991 109 V HN 0.472 nan 8.190 nan 0.000 0.434 110 P HA 0.331 nan 4.420 nan 0.000 0.263 110 P C -0.604 176.681 177.300 -0.024 0.000 1.195 110 P CA 0.438 63.345 63.100 -0.322 0.000 0.762 110 P CB 0.261 31.788 31.700 -0.288 0.000 0.799 111 M N 1.872 121.473 119.600 0.001 0.000 2.534 111 M HA 0.391 4.870 4.480 -0.001 0.000 0.280 111 M C -1.513 174.831 176.300 0.074 0.000 1.217 111 M CA -0.836 54.511 55.300 0.078 0.000 0.893 111 M CB 2.748 35.394 32.600 0.077 0.000 1.730 111 M HN -0.123 nan 8.290 nan 0.000 0.483 112 V N 2.318 122.277 119.914 0.075 0.000 2.686 112 V HA 0.473 4.592 4.120 -0.001 0.000 0.306 112 V C -1.231 174.934 176.094 0.119 0.000 1.065 112 V CA -0.805 61.543 62.300 0.080 0.000 0.894 112 V CB 2.264 34.091 31.823 0.007 0.000 1.004 112 V HN 0.689 nan 8.190 nan 0.000 0.424 113 L N 6.080 127.434 121.223 0.219 0.000 2.319 113 L HA 0.606 4.945 4.340 -0.001 0.000 0.280 113 L C -0.429 176.611 176.870 0.284 0.000 1.099 113 L CA 0.456 55.504 54.840 0.347 0.000 0.828 113 L CB 1.292 43.666 42.059 0.526 0.000 1.150 113 L HN 0.465 nan 8.230 nan 0.000 0.442 114 V N 4.759 124.782 119.914 0.182 0.000 2.444 114 V HA 0.592 4.712 4.120 -0.001 0.000 0.294 114 V C 0.537 176.497 176.094 -0.224 0.000 1.022 114 V CA -0.511 61.744 62.300 -0.075 0.000 0.850 114 V CB 1.404 33.125 31.823 -0.170 0.000 0.992 114 V HN 0.897 nan 8.190 nan 0.000 0.426 115 G N 2.928 111.495 108.800 -0.388 0.000 2.404 115 G HA2 0.414 4.373 3.960 -0.001 0.000 0.316 115 G HA3 0.414 4.373 3.960 -0.001 0.000 0.316 115 G C -0.412 174.181 174.900 -0.511 0.000 1.074 115 G CA -0.286 44.312 45.100 -0.837 0.000 0.989 115 G HN 0.607 nan 8.290 nan 0.000 0.430 116 N N 1.183 119.592 118.700 -0.487 0.000 2.482 116 N HA 0.356 5.096 4.740 -0.001 0.000 0.279 116 N C 0.489 175.896 175.510 -0.172 0.000 1.182 116 N CA -0.579 52.320 53.050 -0.251 0.000 0.969 116 N CB 0.665 39.049 38.487 -0.172 0.000 1.201 116 N HN 0.506 nan 8.380 nan 0.000 0.523 117 K N 0.271 120.605 120.400 -0.111 0.000 3.263 117 K HA -0.157 4.162 4.320 -0.001 0.000 0.277 117 K C -0.000 176.555 176.600 -0.074 0.000 1.207 117 K CA 0.305 56.548 56.287 -0.073 0.000 0.818 117 K CB -2.387 30.092 32.500 -0.036 0.000 1.313 117 K HN 0.480 nan 8.250 nan 0.000 0.512 118 C N 1.474 120.720 119.300 -0.091 0.000 2.511 118 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 118 C C 2.150 177.102 174.990 -0.063 0.000 1.451 118 C CA 0.876 59.850 59.018 -0.072 0.000 1.735 118 C CB -0.908 26.782 27.740 -0.082 0.000 1.704 118 C HN 0.625 nan 8.230 nan 0.000 0.571 119 D N 0.280 120.634 120.400 -0.076 0.000 2.347 119 D HA -0.032 4.607 4.640 -0.001 0.000 0.215 119 D C 0.601 176.870 176.300 -0.053 0.000 0.976 119 D CA 0.535 54.491 54.000 -0.074 0.000 0.884 119 D CB 0.035 40.770 40.800 -0.108 0.000 0.915 119 D HN 0.416 nan 8.370 nan 0.000 0.526 120 L N 0.729 121.927 121.223 -0.040 0.000 2.350 120 L HA 0.331 4.671 4.340 -0.001 0.000 0.275 120 L C 1.496 178.357 176.870 -0.016 0.000 1.099 120 L CA -0.485 54.342 54.840 -0.022 0.000 0.808 120 L CB 1.679 43.732 42.059 -0.010 0.000 1.149 120 L HN -0.075 nan 8.230 nan 0.000 0.442 121 A N 2.667 125.481 122.820 -0.010 0.000 2.072 121 A HA 0.149 4.468 4.320 -0.001 0.000 0.216 121 A C 1.447 179.029 177.584 -0.002 0.000 1.156 121 A CA 0.821 52.853 52.037 -0.008 0.000 0.701 121 A CB -0.119 18.877 19.000 -0.007 0.000 0.816 121 A HN 0.746 nan 8.150 nan 0.000 0.458 122 A N 0.618 123.439 122.820 0.002 0.000 3.077 122 A HA 0.338 4.657 4.320 -0.001 0.000 0.255 122 A C 0.635 178.225 177.584 0.010 0.000 1.728 122 A CA -0.387 51.654 52.037 0.007 0.000 1.383 122 A CB -0.825 18.182 19.000 0.012 0.000 1.097 122 A HN 0.431 nan 8.150 nan 0.000 0.634 123 R N 0.940 121.443 120.500 0.005 0.000 2.248 123 R HA 0.223 4.563 4.340 -0.001 0.000 0.328 123 R C 0.813 177.113 176.300 -0.000 0.000 1.067 123 R CA 0.801 56.905 56.100 0.006 0.000 0.924 123 R CB 0.416 30.717 30.300 0.001 0.000 1.013 123 R HN 0.493 nan 8.270 nan 0.000 0.454 124 T N -0.322 114.235 114.554 0.004 0.000 3.010 124 T HA 0.162 4.512 4.350 -0.001 0.000 0.257 124 T C 0.196 174.864 174.700 -0.053 0.000 1.020 124 T CA -0.235 61.859 62.100 -0.010 0.000 0.938 124 T CB 0.513 69.388 68.868 0.011 0.000 1.049 124 T HN 0.202 nan 8.240 nan 0.000 0.522 125 V N 2.665 122.539 119.914 -0.067 0.000 2.350 125 V HA 0.436 4.555 4.120 -0.001 0.000 0.285 125 V C -0.329 175.672 176.094 -0.155 0.000 1.014 125 V CA -1.094 61.078 62.300 -0.214 0.000 0.831 125 V CB 1.473 33.122 31.823 -0.290 0.000 1.000 125 V HN 0.276 nan 8.190 nan 0.000 0.433 126 E N 1.849 121.939 120.200 -0.183 0.000 2.366 126 E HA 0.156 4.506 4.350 -0.001 0.000 0.266 126 E C 1.297 177.832 176.600 -0.108 0.000 1.051 126 E CA 0.059 56.396 56.400 -0.106 0.000 0.884 126 E CB 1.693 31.341 29.700 -0.087 0.000 1.006 126 E HN 0.620 nan 8.360 nan 0.000 0.417 127 S N 2.584 118.274 115.700 -0.016 0.000 2.400 127 S HA -0.232 4.238 4.470 -0.001 0.000 0.232 127 S C 1.773 176.346 174.600 -0.046 0.000 1.025 127 S CA 1.778 60.006 58.200 0.046 0.000 0.993 127 S CB 0.072 63.343 63.200 0.118 0.000 0.808 127 S HN 0.460 nan 8.310 nan 0.000 0.478 128 R N 0.826 121.293 120.500 -0.055 0.000 2.092 128 R HA 0.058 4.398 4.340 -0.001 0.000 0.231 128 R C 2.409 178.642 176.300 -0.112 0.000 1.119 128 R CA 1.825 57.886 56.100 -0.064 0.000 0.970 128 R CB -0.625 29.649 30.300 -0.042 0.000 0.864 128 R HN 0.507 nan 8.270 nan 0.000 0.440 129 Q N -0.494 119.215 119.800 -0.153 0.000 2.061 129 Q HA -0.122 4.217 4.340 -0.001 0.000 0.204 129 Q C 2.095 178.004 176.000 -0.153 0.000 0.984 129 Q CA 1.909 57.614 55.803 -0.163 0.000 0.846 129 Q CB -0.208 28.356 28.738 -0.291 0.000 0.902 129 Q HN 0.513 nan 8.270 nan 0.000 0.421 130 A N 0.552 123.169 122.820 -0.338 0.000 1.930 130 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 130 A C 1.924 179.209 177.584 -0.500 0.000 1.175 130 A CA 1.208 53.003 52.037 -0.404 0.000 0.627 130 A CB -0.392 18.176 19.000 -0.720 0.000 0.815 130 A HN 0.330 nan 8.150 nan 0.000 0.443 131 Q N -0.390 119.151 119.800 -0.432 0.000 2.061 131 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 131 Q C 1.455 177.385 176.000 -0.116 0.000 0.984 131 Q CA 1.638 57.324 55.803 -0.195 0.000 0.846 131 Q CB -0.198 28.508 28.738 -0.055 0.000 0.902 131 Q HN 0.581 nan 8.270 nan 0.000 0.421 132 D N 0.308 120.642 120.400 -0.110 0.000 2.149 132 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 132 D C 1.770 177.979 176.300 -0.152 0.000 0.990 132 D CA 0.678 54.620 54.000 -0.096 0.000 0.839 132 D CB -0.123 40.632 40.800 -0.075 0.000 0.948 132 D HN 0.114 nan 8.370 nan 0.000 0.460 133 L N 0.885 122.004 121.223 -0.173 0.000 2.005 133 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 133 L C 2.139 178.747 176.870 -0.436 0.000 1.072 133 L CA 1.846 56.479 54.840 -0.345 0.000 0.744 133 L CB -0.866 41.016 42.059 -0.294 0.000 0.895 133 L HN -0.020 nan 8.230 nan 0.000 0.433 134 A N -0.510 122.206 122.820 -0.175 0.000 1.933 134 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 134 A C 2.534 180.119 177.584 0.002 0.000 1.175 134 A CA 1.865 53.905 52.037 0.004 0.000 0.628 134 A CB -0.663 18.421 19.000 0.139 0.000 0.814 134 A HN 0.512 nan 8.150 nan 0.000 0.444 135 R N 0.339 120.814 120.500 -0.042 0.000 2.092 135 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 135 R C 2.389 178.669 176.300 -0.033 0.000 1.119 135 R CA 1.807 57.900 56.100 -0.012 0.000 0.970 135 R CB -0.294 29.997 30.300 -0.016 0.000 0.864 135 R HN 0.640 nan 8.270 nan 0.000 0.440 136 S N -0.752 114.866 115.700 -0.137 0.000 2.442 136 S HA -0.128 4.341 4.470 -0.001 0.000 0.236 136 S C 1.158 175.760 174.600 0.004 0.000 1.007 136 S CA 0.680 58.802 58.200 -0.131 0.000 0.965 136 S CB -0.199 62.847 63.200 -0.257 0.000 0.773 136 S HN 0.416 nan 8.310 nan 0.000 0.504 137 Y N 1.499 121.819 120.300 0.032 0.000 2.449 137 Y HA 0.447 4.997 4.550 -0.001 0.000 0.254 137 Y C 1.847 177.780 175.900 0.055 0.000 1.140 137 Y CA -1.181 56.944 58.100 0.043 0.000 1.272 137 Y CB -0.644 37.843 38.460 0.045 0.000 1.114 137 Y HN 0.363 nan 8.280 nan 0.000 0.525 138 G N 1.949 110.861 108.800 0.186 0.000 2.295 138 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.287 138 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.287 138 G C 0.107 175.108 174.900 0.169 0.000 1.055 138 G CA 0.634 45.821 45.100 0.146 0.000 0.922 138 G HN 0.518 nan 8.290 nan 0.000 0.503 139 I N -3.437 117.247 120.570 0.189 0.000 3.002 139 I HA 0.853 5.023 4.170 -0.001 0.000 0.310 139 I C -2.491 173.731 176.117 0.175 0.000 1.087 139 I CA -3.423 57.987 61.300 0.184 0.000 1.017 139 I CB 2.090 40.211 38.000 0.202 0.000 1.226 139 I HN -0.108 nan 8.210 nan 0.000 0.443 140 P HA 0.170 nan 4.420 nan 0.000 0.274 140 P C -1.712 175.722 177.300 0.222 0.000 1.231 140 P CA 0.259 63.451 63.100 0.154 0.000 0.790 140 P CB 0.218 31.979 31.700 0.102 0.000 0.951 141 Y N 2.983 123.332 120.300 0.081 0.000 2.364 141 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 141 Y C -1.225 174.709 175.900 0.056 0.000 0.975 141 Y CA -1.075 57.082 58.100 0.096 0.000 1.089 141 Y CB 0.963 39.495 38.460 0.120 0.000 1.192 141 Y HN 0.138 nan 8.280 nan 0.000 0.454 142 I N 5.586 125.826 120.570 -0.550 0.000 2.498 142 I HA 0.325 4.494 4.170 -0.001 0.000 0.290 142 I C -0.614 175.059 176.117 -0.740 0.000 1.032 142 I CA -1.006 59.977 61.300 -0.528 0.000 1.073 142 I CB 1.880 39.721 38.000 -0.264 0.000 1.251 142 I HN 0.654 nan 8.210 nan 0.000 0.426 143 E N 4.232 124.081 120.200 -0.584 0.000 2.227 143 E HA 0.515 4.864 4.350 -0.001 0.000 0.282 143 E C -0.266 176.183 176.600 -0.253 0.000 1.015 143 E CA -0.307 55.848 56.400 -0.408 0.000 0.823 143 E CB 2.038 31.590 29.700 -0.247 0.000 1.081 143 E HN 0.712 nan 8.360 nan 0.000 0.396 144 T N -0.921 113.499 114.554 -0.223 0.000 2.901 144 T HA 0.536 4.885 4.350 -0.001 0.000 0.293 144 T C -0.473 174.145 174.700 -0.138 0.000 1.084 144 T CA -0.927 61.074 62.100 -0.164 0.000 1.008 144 T CB 1.868 70.644 68.868 -0.152 0.000 1.170 144 T HN 0.215 nan 8.240 nan 0.000 0.509 145 S N -0.403 115.227 115.700 -0.117 0.000 2.733 145 S HA 0.598 5.067 4.470 -0.001 0.000 0.294 145 S C 0.930 175.463 174.600 -0.111 0.000 1.149 145 S CA -0.194 57.934 58.200 -0.121 0.000 1.034 145 S CB 0.752 63.869 63.200 -0.139 0.000 1.015 145 S HN 1.153 nan 8.310 nan 0.000 0.486 146 A N 4.760 127.538 122.820 -0.068 0.000 2.119 146 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 146 A C 1.940 179.451 177.584 -0.121 0.000 1.153 146 A CA 1.095 53.135 52.037 0.005 0.000 0.692 146 A CB -0.274 18.810 19.000 0.140 0.000 0.799 146 A HN 0.804 nan 8.150 nan 0.000 0.458 147 K N -0.131 119.982 120.400 -0.479 0.000 1.991 147 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 147 K C 2.070 178.372 176.600 -0.497 0.000 1.045 147 K CA 1.873 57.517 56.287 -1.070 0.000 0.937 147 K CB -0.251 31.640 32.500 -1.015 0.000 0.720 147 K HN 0.540 nan 8.250 nan 0.000 0.438 148 T N -2.207 112.168 114.554 -0.298 0.000 3.088 148 T HA 0.065 4.414 4.350 -0.001 0.000 0.259 148 T C 0.973 175.599 174.700 -0.123 0.000 1.122 148 T CA 0.518 62.511 62.100 -0.179 0.000 1.095 148 T CB -0.014 68.770 68.868 -0.140 0.000 0.930 148 T HN 0.438 nan 8.240 nan 0.000 0.508 149 R N 0.194 120.623 120.500 -0.118 0.000 3.977 149 R HA -0.188 4.151 4.340 -0.001 0.000 0.428 149 R C 0.217 176.468 176.300 -0.082 0.000 1.079 149 R CA 0.892 56.946 56.100 -0.078 0.000 1.269 149 R CB -1.907 28.359 30.300 -0.058 0.000 1.856 149 R HN 0.790 nan 8.270 nan 0.000 0.551 150 Q N 0.138 119.883 119.800 -0.092 0.000 2.283 150 Q HA 0.091 4.430 4.340 -0.001 0.000 0.301 150 Q C 1.140 177.082 176.000 -0.096 0.000 1.063 150 Q CA 1.555 57.304 55.803 -0.090 0.000 0.952 150 Q CB 0.285 28.968 28.738 -0.092 0.000 1.166 150 Q HN 0.453 nan 8.270 nan 0.000 0.381 151 G N 2.512 111.253 108.800 -0.099 0.000 2.189 151 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.267 151 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.267 151 G C 0.580 175.421 174.900 -0.099 0.000 0.975 151 G CA 0.413 45.446 45.100 -0.111 0.000 0.644 151 G HN 0.560 nan 8.290 nan 0.000 0.537 152 V N 0.458 120.329 119.914 -0.072 0.000 2.270 152 V HA -0.123 3.997 4.120 -0.001 0.000 0.245 152 V C 2.583 178.697 176.094 0.032 0.000 1.043 152 V CA 2.732 65.035 62.300 0.005 0.000 1.014 152 V CB -0.534 31.303 31.823 0.022 0.000 0.645 152 V HN 0.615 nan 8.190 nan 0.000 0.447 153 E N 0.159 120.272 120.200 -0.144 0.000 2.110 153 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 153 E C 1.911 178.299 176.600 -0.353 0.000 0.988 153 E CA 1.501 57.645 56.400 -0.427 0.000 0.804 153 E CB -0.270 29.015 29.700 -0.692 0.000 0.745 153 E HN 0.602 nan 8.360 nan 0.000 0.458 154 D N 0.887 121.172 120.400 -0.193 0.000 2.104 154 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 154 D C 1.912 178.187 176.300 -0.042 0.000 0.994 154 D CA 1.477 55.419 54.000 -0.096 0.000 0.830 154 D CB -0.377 40.369 40.800 -0.090 0.000 0.959 154 D HN 0.191 nan 8.370 nan 0.000 0.452 155 A N 0.139 122.912 122.820 -0.077 0.000 1.851 155 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 155 A C 2.131 179.635 177.584 -0.132 0.000 1.195 155 A CA 1.322 53.267 52.037 -0.154 0.000 0.622 155 A CB -1.120 17.712 19.000 -0.280 0.000 0.831 155 A HN 0.196 nan 8.150 nan 0.000 0.444 156 F N -1.972 117.984 119.950 0.010 0.000 2.163 156 F HA -0.089 4.438 4.527 0.000 0.000 0.297 156 F C 2.300 178.209 175.800 0.180 0.000 1.094 156 F CA 1.239 59.288 58.000 0.083 0.000 1.290 156 F CB -0.593 38.471 39.000 0.106 0.000 1.017 156 F HN 0.232 nan 8.300 nan 0.000 0.483 157 Y N 0.366 120.729 120.300 0.106 0.000 2.224 157 Y HA -0.180 4.370 4.550 -0.001 0.000 0.289 157 Y C 2.673 178.557 175.900 -0.026 0.000 1.146 157 Y CA 1.186 59.292 58.100 0.010 0.000 1.182 157 Y CB -1.777 36.686 38.460 0.005 0.000 0.983 157 Y HN -0.002 nan 8.280 nan 0.000 0.524 158 T N 0.560 115.203 114.554 0.148 0.000 2.788 158 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 158 T C 2.044 176.762 174.700 0.030 0.000 1.044 158 T CA 1.286 63.423 62.100 0.062 0.000 1.139 158 T CB -0.622 68.264 68.868 0.031 0.000 0.867 158 T HN 0.155 nan 8.240 nan 0.000 0.454 159 L N 1.283 122.515 121.223 0.015 0.000 2.046 159 L HA 0.009 4.349 4.340 -0.001 0.000 0.208 159 L C 2.436 179.282 176.870 -0.040 0.000 1.077 159 L CA 1.419 56.253 54.840 -0.011 0.000 0.747 159 L CB -0.814 41.226 42.059 -0.031 0.000 0.896 159 L HN 0.067 nan 8.230 nan 0.000 0.432 160 V N -0.046 119.811 119.914 -0.095 0.000 2.407 160 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 160 V C 2.730 178.694 176.094 -0.217 0.000 1.055 160 V CA 2.005 64.118 62.300 -0.312 0.000 1.049 160 V CB -0.622 30.886 31.823 -0.525 0.000 0.662 160 V HN 0.470 nan 8.190 nan 0.000 0.455 161 R N -0.416 120.026 120.500 -0.097 0.000 2.096 161 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 161 R C 2.300 178.629 176.300 0.047 0.000 1.127 161 R CA 1.198 57.284 56.100 -0.023 0.000 0.968 161 R CB -0.277 30.028 30.300 0.008 0.000 0.861 161 R HN 0.493 nan 8.270 nan 0.000 0.440 162 E N 0.777 121.014 120.200 0.063 0.000 2.110 162 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 162 E C 2.031 178.743 176.600 0.187 0.000 0.988 162 E CA 1.043 57.529 56.400 0.144 0.000 0.804 162 E CB -0.065 29.683 29.700 0.080 0.000 0.745 162 E HN 0.406 nan 8.360 nan 0.000 0.458 163 I N 0.499 121.123 120.570 0.090 0.000 2.252 163 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 163 I C 2.539 178.780 176.117 0.207 0.000 1.102 163 I CA 0.885 62.266 61.300 0.136 0.000 1.385 163 I CB -0.193 37.912 38.000 0.176 0.000 1.064 163 I HN -0.027 nan 8.210 nan 0.000 0.414 164 R N 0.475 121.080 120.500 0.175 0.000 2.120 164 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 164 R C 2.237 178.617 176.300 0.133 0.000 1.123 164 R CA 1.314 57.514 56.100 0.167 0.000 0.975 164 R CB -0.249 30.115 30.300 0.106 0.000 0.866 164 R HN 0.500 nan 8.270 nan 0.000 0.446 165 Q N -1.001 118.885 119.800 0.144 0.000 2.245 165 Q HA -0.042 4.298 4.340 -0.001 0.000 0.201 165 Q C 0.204 176.238 176.000 0.057 0.000 0.955 165 Q CA 0.787 56.644 55.803 0.091 0.000 0.870 165 Q CB 0.125 28.912 28.738 0.081 0.000 0.945 165 Q HN 0.417 nan 8.270 nan 0.000 0.461 166 H N 0.000 119.104 119.070 0.056 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 166 H CA 0.000 56.080 56.048 0.054 0.000 1.023 166 H CB 0.000 29.799 29.762 0.062 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496