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 1nmx_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARRGALIVLE GVDRAGKSTQ SRKLVEALCA AGHRAELLRF PERSTEIGKL DATA SEQUENCE LSSYLQKKSD VEDHSVHLLF SANRWEQVPL IKEKLSQGVT LVVDRYAFSG DATA SEQUENCE VAFTGAKENF SLDWCKQPDV GLPKPDLVLF LQLQLADAAK RGAFGHERYE DATA SEQUENCE NGAFQERALR CFHQLMKDTT LNWKMVDASK SIEAVHEDIR VLSEDAIATA DATA SEQUENCE TEKPLGELWK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.040 52.037 0.005 0.000 0.836 3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 R N 2.195 122.698 120.500 0.006 0.000 2.309 4 R HA 0.348 4.687 4.340 -0.001 0.000 0.331 4 R C 0.445 176.749 176.300 0.007 0.000 1.116 4 R CA -0.320 55.784 56.100 0.007 0.000 0.970 4 R CB 0.260 30.567 30.300 0.011 0.000 1.024 4 R HN 0.656 nan 8.270 nan 0.000 0.472 5 R N 1.253 121.755 120.500 0.002 0.000 2.784 5 R HA 0.200 4.539 4.340 -0.001 0.000 0.266 5 R C 0.248 176.546 176.300 -0.004 0.000 1.044 5 R CA -0.175 55.924 56.100 -0.002 0.000 1.151 5 R CB 0.395 30.691 30.300 -0.007 0.000 1.037 5 R HN 0.517 nan 8.270 nan 0.000 0.478 6 G N -0.203 108.591 108.800 -0.010 0.000 2.562 6 G HA2 0.467 4.427 3.960 -0.001 0.000 0.275 6 G HA3 0.467 4.427 3.960 -0.001 0.000 0.275 6 G C -0.819 174.058 174.900 -0.038 0.000 1.196 6 G CA -0.548 44.540 45.100 -0.019 0.000 0.908 6 G HN 0.840 nan 8.290 nan 0.000 0.524 7 A N -0.520 122.265 122.820 -0.057 0.000 2.293 7 A HA 0.620 4.940 4.320 -0.001 0.000 0.302 7 A C -0.640 176.890 177.584 -0.091 0.000 1.119 7 A CA -0.496 51.496 52.037 -0.075 0.000 0.823 7 A CB 1.305 20.252 19.000 -0.088 0.000 1.097 7 A HN 0.889 nan 8.150 nan 0.000 0.491 8 L N 2.786 123.944 121.223 -0.109 0.000 2.277 8 L HA 0.580 4.920 4.340 -0.001 0.000 0.284 8 L C -0.977 175.793 176.870 -0.167 0.000 1.028 8 L CA 0.021 54.772 54.840 -0.148 0.000 0.835 8 L CB 0.245 42.197 42.059 -0.177 0.000 1.215 8 L HN 0.530 nan 8.230 nan 0.000 0.425 9 I N 5.666 126.143 120.570 -0.155 0.000 2.362 9 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 9 I C -0.617 175.414 176.117 -0.144 0.000 0.994 9 I CA -0.782 60.432 61.300 -0.142 0.000 1.158 9 I CB 1.805 39.739 38.000 -0.111 0.000 1.315 9 I HN 0.215 nan 8.210 nan 0.000 0.451 10 V N 7.379 127.206 119.914 -0.145 0.000 2.483 10 V HA 0.417 4.537 4.120 -0.001 0.000 0.295 10 V C -0.276 175.796 176.094 -0.036 0.000 1.035 10 V CA -0.633 61.615 62.300 -0.086 0.000 0.896 10 V CB 2.032 33.828 31.823 -0.045 0.000 0.986 10 V HN 0.386 nan 8.190 nan 0.000 0.447 11 L N 5.140 126.372 121.223 0.014 0.000 2.305 11 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 11 L C 0.153 177.062 176.870 0.065 0.000 1.013 11 L CA 0.191 55.039 54.840 0.013 0.000 0.819 11 L CB 1.370 43.423 42.059 -0.009 0.000 1.227 11 L HN 0.570 nan 8.230 nan 0.000 0.417 12 E N 1.564 121.796 120.200 0.053 0.000 2.339 12 E HA 0.921 5.270 4.350 -0.001 0.000 0.262 12 E C -0.363 176.031 176.600 -0.344 0.000 0.934 12 E CA -0.780 55.652 56.400 0.054 0.000 0.802 12 E CB 2.485 32.385 29.700 0.332 0.000 1.275 12 E HN 0.626 nan 8.360 nan 0.000 0.427 13 G N -0.665 107.762 108.800 -0.621 0.000 2.328 13 G HA2 0.280 4.240 3.960 -0.001 0.000 0.299 13 G HA3 0.280 4.240 3.960 -0.001 0.000 0.299 13 G C -0.504 174.047 174.900 -0.581 0.000 1.435 13 G CA -0.316 44.141 45.100 -1.072 0.000 0.865 13 G HN 0.405 nan 8.290 nan 0.000 0.601 14 V N -1.258 118.361 119.914 -0.492 0.000 3.319 14 V HA 0.600 4.720 4.120 -0.001 0.000 0.303 14 V C 0.653 176.742 176.094 -0.008 0.000 1.094 14 V CA 0.007 62.245 62.300 -0.104 0.000 1.106 14 V CB 1.275 33.086 31.823 -0.019 0.000 1.099 14 V HN 0.845 nan 8.190 nan 0.000 0.476 15 D N 1.066 121.534 120.400 0.114 0.000 2.458 15 D HA 0.178 4.818 4.640 -0.001 0.000 0.243 15 D C 1.022 177.344 176.300 0.036 0.000 1.146 15 D CA 0.716 54.794 54.000 0.130 0.000 0.877 15 D CB 0.054 41.000 40.800 0.242 0.000 1.176 15 D HN 0.733 nan 8.370 nan 0.000 0.461 16 R N 1.721 122.232 120.500 0.017 0.000 3.951 16 R HA -0.250 4.089 4.340 -0.001 0.000 0.352 16 R C 0.998 177.275 176.300 -0.037 0.000 1.178 16 R CA 0.741 56.829 56.100 -0.019 0.000 0.949 16 R CB -2.113 28.159 30.300 -0.047 0.000 1.452 16 R HN 0.433 nan 8.270 nan 0.000 0.540 17 A N 0.441 123.229 122.820 -0.053 0.000 2.119 17 A HA 0.291 4.611 4.320 -0.001 0.000 0.217 17 A C 1.616 179.160 177.584 -0.067 0.000 1.153 17 A CA 1.581 53.571 52.037 -0.078 0.000 0.692 17 A CB 0.133 19.046 19.000 -0.145 0.000 0.799 17 A HN 1.009 nan 8.150 nan 0.000 0.458 18 G N -0.871 107.898 108.800 -0.053 0.000 2.151 18 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.156 18 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.156 18 G C 0.639 175.515 174.900 -0.040 0.000 1.017 18 G CA 0.421 45.497 45.100 -0.040 0.000 0.686 18 G HN 0.436 nan 8.290 nan 0.000 0.503 19 K N 0.403 120.776 120.400 -0.045 0.000 2.044 19 K HA -0.102 4.218 4.320 -0.001 0.000 0.210 19 K C 2.582 179.171 176.600 -0.017 0.000 1.049 19 K CA 1.942 58.209 56.287 -0.034 0.000 0.927 19 K CB -0.217 32.272 32.500 -0.020 0.000 0.713 19 K HN 0.354 nan 8.250 nan 0.000 0.443 20 S N 0.275 115.967 115.700 -0.013 0.000 2.387 20 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 20 S C 2.063 176.650 174.600 -0.022 0.000 1.026 20 S CA 1.390 59.581 58.200 -0.014 0.000 0.972 20 S CB -0.235 62.959 63.200 -0.009 0.000 0.814 20 S HN 0.309 nan 8.310 nan 0.000 0.477 21 T N 2.531 117.071 114.554 -0.024 0.000 2.708 21 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 21 T C 1.939 176.620 174.700 -0.032 0.000 1.037 21 T CA 1.114 63.195 62.100 -0.031 0.000 1.146 21 T CB -0.280 68.570 68.868 -0.030 0.000 0.865 21 T HN 0.272 nan 8.240 nan 0.000 0.435 22 Q N 1.117 120.907 119.800 -0.016 0.000 2.167 22 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 22 Q C 2.771 178.777 176.000 0.011 0.000 0.970 22 Q CA 1.487 57.296 55.803 0.010 0.000 0.855 22 Q CB -0.637 28.111 28.738 0.017 0.000 0.911 22 Q HN 0.705 nan 8.270 nan 0.000 0.438 23 S N 0.671 116.366 115.700 -0.007 0.000 2.368 23 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 23 S C 1.963 176.552 174.600 -0.018 0.000 1.029 23 S CA 0.608 58.801 58.200 -0.011 0.000 0.988 23 S CB -0.271 62.917 63.200 -0.019 0.000 0.838 23 S HN 0.263 nan 8.310 nan 0.000 0.462 24 R N 1.621 122.104 120.500 -0.030 0.000 2.080 24 R HA 0.014 4.353 4.340 -0.001 0.000 0.236 24 R C 2.544 178.812 176.300 -0.052 0.000 1.137 24 R CA 1.647 57.723 56.100 -0.040 0.000 0.943 24 R CB -0.308 29.965 30.300 -0.046 0.000 0.846 24 R HN 0.456 nan 8.270 nan 0.000 0.431 25 K N 0.410 120.760 120.400 -0.083 0.000 2.147 25 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 25 K C 2.057 178.620 176.600 -0.062 0.000 1.049 25 K CA 0.882 57.057 56.287 -0.186 0.000 0.936 25 K CB -0.195 32.065 32.500 -0.399 0.000 0.722 25 K HN 0.035 nan 8.250 nan 0.000 0.446 26 L N 0.969 122.230 121.223 0.064 0.000 2.017 26 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 26 L C 2.003 178.913 176.870 0.066 0.000 1.073 26 L CA 1.519 56.440 54.840 0.135 0.000 0.745 26 L CB -0.390 41.712 42.059 0.072 0.000 0.894 26 L HN -0.119 nan 8.230 nan 0.000 0.432 27 V N 0.091 120.016 119.914 0.018 0.000 2.287 27 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 27 V C 2.608 178.713 176.094 0.018 0.000 1.053 27 V CA 2.068 64.372 62.300 0.006 0.000 1.027 27 V CB -0.788 31.028 31.823 -0.012 0.000 0.646 27 V HN 0.655 nan 8.190 nan 0.000 0.447 28 E N 0.423 120.626 120.200 0.005 0.000 2.058 28 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 28 E C 2.204 178.825 176.600 0.035 0.000 0.997 28 E CA 1.636 58.037 56.400 0.002 0.000 0.801 28 E CB -0.264 29.416 29.700 -0.034 0.000 0.746 28 E HN 0.554 nan 8.360 nan 0.000 0.450 29 A N 0.984 123.848 122.820 0.073 0.000 1.898 29 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 29 A C 2.244 179.900 177.584 0.120 0.000 1.181 29 A CA 1.103 53.216 52.037 0.127 0.000 0.620 29 A CB -0.615 18.551 19.000 0.277 0.000 0.819 29 A HN 0.319 nan 8.150 nan 0.000 0.442 30 L N -0.822 120.468 121.223 0.112 0.000 2.046 30 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 30 L C 2.695 179.674 176.870 0.182 0.000 1.077 30 L CA 1.355 56.293 54.840 0.163 0.000 0.747 30 L CB -0.781 41.304 42.059 0.043 0.000 0.896 30 L HN 0.468 nan 8.230 nan 0.000 0.432 31 C N -0.219 119.141 119.300 0.099 0.000 2.422 31 C HA -0.098 4.362 4.460 -0.001 0.000 0.279 31 C C 3.085 178.102 174.990 0.044 0.000 1.305 31 C CA 0.662 59.721 59.018 0.068 0.000 1.757 31 C CB -1.036 26.726 27.740 0.037 0.000 1.962 31 C HN 0.604 nan 8.230 nan 0.000 0.499 32 A N -0.053 122.795 122.820 0.046 0.000 2.066 32 A HA 0.261 4.581 4.320 -0.001 0.000 0.218 32 A C 2.004 179.600 177.584 0.020 0.000 1.157 32 A CA 1.570 53.624 52.037 0.028 0.000 0.670 32 A CB -0.399 18.619 19.000 0.030 0.000 0.804 32 A HN 0.577 nan 8.150 nan 0.000 0.453 33 A N -1.678 121.164 122.820 0.038 0.000 2.415 33 A HA 0.466 4.786 4.320 -0.001 0.000 0.248 33 A C 1.507 179.018 177.584 -0.121 0.000 1.299 33 A CA 0.888 52.922 52.037 -0.005 0.000 0.899 33 A CB -0.943 18.094 19.000 0.061 0.000 0.997 33 A HN 1.744 nan 8.150 nan 0.000 0.506 34 G N -0.884 107.859 108.800 -0.094 0.000 2.176 34 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 34 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 34 G C 0.118 174.914 174.900 -0.173 0.000 0.979 34 G CA 0.211 45.228 45.100 -0.138 0.000 0.641 34 G HN 0.659 nan 8.290 nan 0.000 0.530 35 H N 0.169 119.236 119.070 -0.004 0.000 2.505 35 H HA 0.447 5.002 4.556 -0.000 0.000 0.351 35 H C 0.712 176.036 175.328 -0.007 0.000 1.151 35 H CA -0.153 55.891 56.048 -0.007 0.000 1.339 35 H CB 0.714 30.472 29.762 -0.007 0.000 1.483 35 H HN 0.200 nan 8.280 nan 0.000 0.558 36 R N 0.990 121.565 120.500 0.125 0.000 2.196 36 R HA 0.527 4.867 4.340 -0.001 0.000 0.340 36 R C -0.662 175.671 176.300 0.054 0.000 1.043 36 R CA -0.348 55.790 56.100 0.064 0.000 0.883 36 R CB 0.730 31.053 30.300 0.039 0.000 1.078 36 R HN 0.584 nan 8.270 nan 0.000 0.462 37 A N 3.229 126.071 122.820 0.037 0.000 2.515 37 A HA 0.551 4.871 4.320 -0.001 0.000 0.298 37 A C -1.051 176.531 177.584 -0.004 0.000 1.059 37 A CA -0.805 51.236 52.037 0.007 0.000 0.698 37 A CB 1.630 20.631 19.000 0.001 0.000 1.289 37 A HN 0.671 nan 8.150 nan 0.000 0.404 38 E N 0.232 120.421 120.200 -0.019 0.000 2.367 38 E HA 0.506 4.856 4.350 -0.001 0.000 0.273 38 E C -1.666 174.912 176.600 -0.038 0.000 0.903 38 E CA -0.932 55.454 56.400 -0.024 0.000 0.764 38 E CB 2.629 32.315 29.700 -0.023 0.000 1.252 38 E HN 0.493 nan 8.360 nan 0.000 0.446 39 L N 2.429 123.626 121.223 -0.043 0.000 2.307 39 L HA 0.521 4.861 4.340 -0.001 0.000 0.282 39 L C -1.554 175.267 176.870 -0.082 0.000 1.051 39 L CA -0.131 54.675 54.840 -0.057 0.000 0.804 39 L CB 0.664 42.693 42.059 -0.050 0.000 1.197 39 L HN 0.478 nan 8.230 nan 0.000 0.431 40 L N 4.921 126.079 121.223 -0.109 0.000 2.350 40 L HA 0.755 5.095 4.340 -0.001 0.000 0.260 40 L C -0.748 175.978 176.870 -0.240 0.000 1.015 40 L CA -1.031 53.691 54.840 -0.196 0.000 0.821 40 L CB 2.005 43.937 42.059 -0.212 0.000 1.370 40 L HN 0.659 nan 8.230 nan 0.000 0.416 41 R N 0.917 121.172 120.500 -0.409 0.000 2.774 41 R HA 0.614 4.954 4.340 -0.001 0.000 0.272 41 R C -2.203 173.702 176.300 -0.658 0.000 1.000 41 R CA -0.601 55.298 56.100 -0.334 0.000 0.906 41 R CB 1.507 31.718 30.300 -0.149 0.000 1.227 41 R HN 0.387 nan 8.270 nan 0.000 0.468 42 F N 1.540 121.542 119.950 0.087 0.000 2.556 42 F HA 0.514 5.040 4.527 -0.000 0.000 0.314 42 F C -1.889 173.982 175.800 0.119 0.000 1.106 42 F CA -1.980 56.084 58.000 0.107 0.000 0.911 42 F CB 2.563 41.631 39.000 0.113 0.000 1.190 42 F HN 0.357 nan 8.300 nan 0.000 0.448 43 P HA 0.036 nan 4.420 nan 0.000 0.272 43 P C -0.908 176.486 177.300 0.156 0.000 1.223 43 P CA -0.212 63.112 63.100 0.373 0.000 0.784 43 P CB 1.132 33.052 31.700 0.366 0.000 0.923 44 E N 2.061 122.344 120.200 0.138 0.000 2.001 44 E HA 0.112 4.462 4.350 -0.001 0.000 0.279 44 E C 0.534 177.154 176.600 0.033 0.000 1.045 44 E CA -0.164 56.227 56.400 -0.014 0.000 0.833 44 E CB 0.045 29.706 29.700 -0.066 0.000 1.077 44 E HN 0.188 nan 8.360 nan 0.000 0.397 45 R N 2.317 122.826 120.500 0.015 0.000 2.313 45 R HA 0.017 4.357 4.340 -0.001 0.000 0.199 45 R C 1.247 177.551 176.300 0.006 0.000 0.958 45 R CA 0.848 56.958 56.100 0.016 0.000 1.047 45 R CB 0.118 30.428 30.300 0.017 0.000 0.955 45 R HN 0.531 nan 8.270 nan 0.000 0.481 46 S N -0.455 115.246 115.700 0.001 0.000 2.501 46 S HA -0.046 4.423 4.470 -0.001 0.000 0.220 46 S C 1.238 175.841 174.600 0.006 0.000 0.997 46 S CA 0.099 58.299 58.200 -0.000 0.000 0.919 46 S CB -0.061 63.135 63.200 -0.007 0.000 0.778 46 S HN 0.260 nan 8.310 nan 0.000 0.523 47 T N -0.109 114.454 114.554 0.014 0.000 2.770 47 T HA 0.401 4.751 4.350 -0.001 0.000 0.281 47 T C 0.825 175.531 174.700 0.010 0.000 0.981 47 T CA -0.518 61.593 62.100 0.018 0.000 0.955 47 T CB 0.644 69.532 68.868 0.034 0.000 1.060 47 T HN 0.206 nan 8.240 nan 0.000 0.531 48 E N -0.104 120.101 120.200 0.009 0.000 2.058 48 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 48 E C 2.025 178.621 176.600 -0.007 0.000 0.997 48 E CA 1.274 57.675 56.400 0.002 0.000 0.801 48 E CB -0.343 29.359 29.700 0.003 0.000 0.746 48 E HN 0.598 nan 8.360 nan 0.000 0.450 49 I N 0.726 121.293 120.570 -0.005 0.000 2.315 49 I HA -0.156 4.014 4.170 -0.001 0.000 0.248 49 I C 2.492 178.582 176.117 -0.044 0.000 1.117 49 I CA 0.960 62.245 61.300 -0.026 0.000 1.404 49 I CB -0.433 37.560 38.000 -0.012 0.000 1.071 49 I HN 0.179 nan 8.210 nan 0.000 0.419 50 G N 1.014 109.806 108.800 -0.013 0.000 2.422 50 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 50 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 50 G C 1.720 176.608 174.900 -0.020 0.000 1.146 50 G CA 0.593 45.688 45.100 -0.009 0.000 0.769 50 G HN 0.338 nan 8.290 nan 0.000 0.547 51 K N -0.062 120.329 120.400 -0.015 0.000 2.097 51 K HA 0.134 4.454 4.320 -0.001 0.000 0.205 51 K C 2.446 179.035 176.600 -0.019 0.000 1.050 51 K CA 0.497 56.777 56.287 -0.012 0.000 0.938 51 K CB -0.237 32.259 32.500 -0.006 0.000 0.718 51 K HN 0.266 nan 8.250 nan 0.000 0.442 52 L N 0.848 122.050 121.223 -0.035 0.000 2.046 52 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 52 L C 2.297 179.134 176.870 -0.056 0.000 1.077 52 L CA 1.179 55.994 54.840 -0.042 0.000 0.747 52 L CB -0.533 41.487 42.059 -0.065 0.000 0.896 52 L HN 0.174 nan 8.230 nan 0.000 0.432 53 L N -1.134 120.018 121.223 -0.119 0.000 2.093 53 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 53 L C 2.841 179.707 176.870 -0.008 0.000 1.085 53 L CA 1.119 55.851 54.840 -0.180 0.000 0.755 53 L CB -0.505 41.327 42.059 -0.379 0.000 0.904 53 L HN 0.207 nan 8.230 nan 0.000 0.435 54 S N -0.896 114.804 115.700 -0.000 0.000 2.368 54 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 54 S C 2.322 176.932 174.600 0.017 0.000 1.029 54 S CA 1.686 59.898 58.200 0.020 0.000 0.988 54 S CB -0.175 63.031 63.200 0.011 0.000 0.838 54 S HN 0.421 nan 8.310 nan 0.000 0.462 55 S N -0.454 115.257 115.700 0.019 0.000 2.370 55 S HA -0.181 4.289 4.470 -0.001 0.000 0.226 55 S C 1.736 176.357 174.600 0.035 0.000 1.033 55 S CA 1.651 59.863 58.200 0.019 0.000 1.011 55 S CB -0.776 62.437 63.200 0.022 0.000 0.852 55 S HN 0.742 nan 8.310 nan 0.000 0.457 56 Y N 1.773 122.033 120.300 -0.066 0.000 2.145 56 Y HA -0.011 4.539 4.550 -0.001 0.000 0.286 56 Y C 1.925 177.768 175.900 -0.094 0.000 1.145 56 Y CA 1.741 59.798 58.100 -0.073 0.000 1.148 56 Y CB -0.507 37.906 38.460 -0.078 0.000 0.981 56 Y HN 0.266 nan 8.280 nan 0.000 0.507 57 L N -0.076 121.075 121.223 -0.120 0.000 2.201 57 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 57 L C 2.147 178.876 176.870 -0.235 0.000 1.105 57 L CA 1.326 56.016 54.840 -0.250 0.000 0.775 57 L CB -0.449 41.597 42.059 -0.022 0.000 0.913 57 L HN 0.301 nan 8.230 nan 0.000 0.440 58 Q N 0.058 119.774 119.800 -0.142 0.000 2.444 58 Q HA -0.040 4.300 4.340 -0.001 0.000 0.206 58 Q C 0.132 176.054 176.000 -0.129 0.000 0.948 58 Q CA 0.052 55.790 55.803 -0.108 0.000 0.946 58 Q CB 0.323 29.027 28.738 -0.056 0.000 1.027 58 Q HN 0.295 nan 8.270 nan 0.000 0.513 59 K N -0.737 119.549 120.400 -0.190 0.000 3.339 59 K HA -0.228 4.091 4.320 -0.001 0.000 0.299 59 K C 0.280 176.827 176.600 -0.087 0.000 1.270 59 K CA 0.758 56.942 56.287 -0.171 0.000 0.875 59 K CB -1.126 31.278 32.500 -0.159 0.000 1.298 59 K HN 0.184 nan 8.250 nan 0.000 0.485 60 K N 0.772 121.137 120.400 -0.059 0.000 2.418 60 K HA 0.003 4.323 4.320 -0.001 0.000 0.195 60 K C 0.711 177.309 176.600 -0.004 0.000 1.035 60 K CA 0.964 57.236 56.287 -0.026 0.000 1.003 60 K CB 0.372 32.861 32.500 -0.017 0.000 0.793 60 K HN 0.422 nan 8.250 nan 0.000 0.494 61 S N -0.145 115.561 115.700 0.010 0.000 2.570 61 S HA 0.363 4.833 4.470 -0.001 0.000 0.270 61 S C -1.682 172.980 174.600 0.103 0.000 1.149 61 S CA -1.218 57.012 58.200 0.051 0.000 0.837 61 S CB 2.231 65.468 63.200 0.062 0.000 1.124 61 S HN -0.128 nan 8.310 nan 0.000 0.465 62 D N 0.614 121.086 120.400 0.120 0.000 2.248 62 D HA 0.693 5.333 4.640 -0.001 0.000 0.246 62 D C -0.881 175.530 176.300 0.184 0.000 1.027 62 D CA -0.297 53.815 54.000 0.188 0.000 0.853 62 D CB 2.059 42.926 40.800 0.112 0.000 1.243 62 D HN 0.442 nan 8.370 nan 0.000 0.462 63 V N 1.275 121.313 119.914 0.207 0.000 2.709 63 V HA 0.141 4.261 4.120 -0.001 0.000 0.308 63 V C 0.238 176.349 176.094 0.029 0.000 1.062 63 V CA -0.972 61.335 62.300 0.011 0.000 0.901 63 V CB 2.362 34.043 31.823 -0.237 0.000 1.003 63 V HN 0.430 nan 8.190 nan 0.000 0.425 64 E N 2.472 122.706 120.200 0.057 0.000 2.414 64 E HA -0.035 4.315 4.350 -0.001 0.000 0.263 64 E C 0.382 177.061 176.600 0.131 0.000 1.000 64 E CA 0.088 56.558 56.400 0.118 0.000 0.914 64 E CB 1.046 30.826 29.700 0.132 0.000 0.948 64 E HN 0.665 nan 8.360 nan 0.000 0.444 65 D N 3.481 123.986 120.400 0.175 0.000 2.149 65 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 65 D C 1.476 177.862 176.300 0.143 0.000 0.990 65 D CA 1.486 55.557 54.000 0.120 0.000 0.839 65 D CB -0.090 40.781 40.800 0.118 0.000 0.948 65 D HN 0.577 nan 8.370 nan 0.000 0.460 66 H N -0.185 119.090 119.070 0.341 0.000 2.326 66 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 66 H C 2.252 177.816 175.328 0.393 0.000 1.081 66 H CA 1.401 57.714 56.048 0.441 0.000 1.334 66 H CB -0.366 29.566 29.762 0.283 0.000 1.385 66 H HN -0.035 nan 8.280 nan 0.000 0.504 67 S N -0.088 115.820 115.700 0.346 0.000 2.365 67 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 67 S C 2.355 177.028 174.600 0.121 0.000 1.039 67 S CA 1.322 59.641 58.200 0.199 0.000 1.033 67 S CB -0.655 62.609 63.200 0.107 0.000 0.887 67 S HN 0.270 nan 8.310 nan 0.000 0.447 68 V N 1.024 120.968 119.914 0.050 0.000 2.427 68 V HA -0.093 4.027 4.120 -0.001 0.000 0.248 68 V C 2.243 178.437 176.094 0.167 0.000 1.051 68 V CA 2.569 64.817 62.300 -0.086 0.000 1.048 68 V CB -0.747 30.823 31.823 -0.422 0.000 0.666 68 V HN 0.784 nan 8.190 nan 0.000 0.456 69 H N -0.188 119.014 119.070 0.220 0.000 2.352 69 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 69 H C 1.982 177.460 175.328 0.250 0.000 1.097 69 H CA 2.413 58.640 56.048 0.298 0.000 1.311 69 H CB -0.176 29.770 29.762 0.307 0.000 1.377 69 H HN 0.421 nan 8.280 nan 0.000 0.504 70 L N -0.302 121.056 121.223 0.226 0.000 2.141 70 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 70 L C 2.424 179.316 176.870 0.037 0.000 1.094 70 L CA 0.718 55.621 54.840 0.106 0.000 0.763 70 L CB -0.340 41.822 42.059 0.172 0.000 0.908 70 L HN 0.323 nan 8.230 nan 0.000 0.437 71 L N -1.299 119.929 121.223 0.008 0.000 2.093 71 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 71 L C 2.504 179.326 176.870 -0.081 0.000 1.085 71 L CA 1.342 56.140 54.840 -0.070 0.000 0.755 71 L CB -0.473 41.481 42.059 -0.174 0.000 0.904 71 L HN 0.125 nan 8.230 nan 0.000 0.435 72 F N -0.632 119.277 119.950 -0.068 0.000 2.171 72 F HA -0.273 4.254 4.527 -0.001 0.000 0.300 72 F C 2.958 178.666 175.800 -0.154 0.000 1.090 72 F CA 1.632 59.581 58.000 -0.086 0.000 1.293 72 F CB -0.214 38.725 39.000 -0.101 0.000 1.013 72 F HN 0.048 nan 8.300 nan 0.000 0.486 73 S N -0.159 115.535 115.700 -0.011 0.000 2.371 73 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 73 S C 2.246 176.884 174.600 0.062 0.000 1.029 73 S CA 0.976 59.135 58.200 -0.068 0.000 0.978 73 S CB -0.466 62.698 63.200 -0.061 0.000 0.833 73 S HN 0.279 nan 8.310 nan 0.000 0.466 74 A N 1.989 124.870 122.820 0.102 0.000 1.972 74 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 74 A C 2.056 179.710 177.584 0.117 0.000 1.169 74 A CA 1.644 53.770 52.037 0.147 0.000 0.635 74 A CB -1.048 17.994 19.000 0.070 0.000 0.810 74 A HN 0.776 nan 8.150 nan 0.000 0.446 75 N N -0.551 118.188 118.700 0.065 0.000 2.309 75 N HA -0.146 4.593 4.740 -0.001 0.000 0.182 75 N C 1.928 177.493 175.510 0.091 0.000 1.018 75 N CA 0.990 54.103 53.050 0.105 0.000 0.876 75 N CB -0.074 38.490 38.487 0.128 0.000 0.972 75 N HN 0.538 nan 8.380 nan 0.000 0.434 76 R N -0.590 119.797 120.500 -0.188 0.000 2.062 76 R HA -0.061 4.279 4.340 -0.001 0.000 0.226 76 R C 2.007 178.148 176.300 -0.265 0.000 1.125 76 R CA 1.399 57.169 56.100 -0.550 0.000 0.966 76 R CB -0.340 29.347 30.300 -1.021 0.000 0.861 76 R HN 0.307 nan 8.270 nan 0.000 0.433 77 W N 2.070 123.282 121.300 -0.147 0.000 2.342 77 W HA -0.206 4.453 4.660 -0.001 0.000 0.297 77 W C 2.170 178.680 176.519 -0.015 0.000 1.213 77 W CA 1.450 58.748 57.345 -0.079 0.000 1.251 77 W CB -0.099 29.315 29.460 -0.077 0.000 1.136 77 W HN 0.308 nan 8.180 nan 0.000 0.526 78 E N -0.299 120.037 120.200 0.226 0.000 2.333 78 E HA -0.228 4.122 4.350 -0.001 0.000 0.198 78 E C 1.528 178.219 176.600 0.152 0.000 1.007 78 E CA 1.030 57.529 56.400 0.164 0.000 0.845 78 E CB -0.348 29.428 29.700 0.126 0.000 0.766 78 E HN 0.278 nan 8.360 nan 0.000 0.507 79 Q N 0.401 120.305 119.800 0.172 0.000 2.319 79 Q HA 0.110 4.450 4.340 -0.001 0.000 0.202 79 Q C 2.155 178.238 176.000 0.137 0.000 0.896 79 Q CA 0.161 56.072 55.803 0.180 0.000 0.942 79 Q CB 0.821 29.750 28.738 0.319 0.000 1.083 79 Q HN 0.236 nan 8.270 nan 0.000 0.510 80 V N 1.870 121.852 119.914 0.113 0.000 2.295 80 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 80 V C -0.680 175.469 176.094 0.090 0.000 1.049 80 V CA 1.977 64.326 62.300 0.082 0.000 1.024 80 V CB -1.551 30.328 31.823 0.092 0.000 0.648 80 V HN 0.218 nan 8.190 nan 0.000 0.447 81 P HA -0.173 nan 4.420 nan 0.000 0.216 81 P C 1.893 179.228 177.300 0.057 0.000 1.153 81 P CA 1.267 64.412 63.100 0.074 0.000 0.858 81 P CB -0.068 31.675 31.700 0.071 0.000 0.789 82 L N -0.942 120.318 121.223 0.061 0.000 2.027 82 L HA -0.106 4.234 4.340 -0.001 0.000 0.206 82 L C 2.208 179.102 176.870 0.040 0.000 1.074 82 L CA 1.689 56.557 54.840 0.047 0.000 0.745 82 L CB -1.135 40.955 42.059 0.051 0.000 0.898 82 L HN -0.145 nan 8.230 nan 0.000 0.433 83 I N -0.358 120.243 120.570 0.052 0.000 2.127 83 I HA -0.349 3.821 4.170 -0.001 0.000 0.241 83 I C 2.447 178.575 176.117 0.018 0.000 1.075 83 I CA 1.711 63.032 61.300 0.035 0.000 1.334 83 I CB -0.382 37.647 38.000 0.048 0.000 1.040 83 I HN 0.259 nan 8.210 nan 0.000 0.405 84 K N 0.241 120.656 120.400 0.025 0.000 2.097 84 K HA -0.229 4.091 4.320 -0.001 0.000 0.206 84 K C 2.052 178.662 176.600 0.017 0.000 1.049 84 K CA 1.363 57.662 56.287 0.018 0.000 0.933 84 K CB -0.166 32.352 32.500 0.030 0.000 0.717 84 K HN 0.333 nan 8.250 nan 0.000 0.442 85 E N 1.171 121.384 120.200 0.021 0.000 2.051 85 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 85 E C 1.779 178.386 176.600 0.011 0.000 0.991 85 E CA 1.160 57.570 56.400 0.017 0.000 0.799 85 E CB 0.275 29.987 29.700 0.020 0.000 0.748 85 E HN 0.063 nan 8.360 nan 0.000 0.449 86 K N 0.432 120.838 120.400 0.009 0.000 2.032 86 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 86 K C 2.339 178.938 176.600 -0.001 0.000 1.048 86 K CA 1.004 57.293 56.287 0.003 0.000 0.927 86 K CB -0.501 31.999 32.500 0.000 0.000 0.712 86 K HN 0.279 nan 8.250 nan 0.000 0.441 87 L N 1.468 122.687 121.223 -0.005 0.000 2.042 87 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 87 L C 2.625 179.492 176.870 -0.005 0.000 1.076 87 L CA 1.661 56.494 54.840 -0.011 0.000 0.749 87 L CB -0.730 41.317 42.059 -0.020 0.000 0.893 87 L HN 0.243 nan 8.230 nan 0.000 0.432 88 S N -0.954 114.746 115.700 0.001 0.000 2.447 88 S HA -0.206 4.264 4.470 -0.001 0.000 0.233 88 S C 1.709 176.312 174.600 0.004 0.000 1.006 88 S CA 0.769 58.971 58.200 0.003 0.000 0.957 88 S CB -0.259 62.946 63.200 0.007 0.000 0.773 88 S HN 0.510 nan 8.310 nan 0.000 0.507 89 Q N 0.432 120.235 119.800 0.005 0.000 2.403 89 Q HA 0.322 4.661 4.340 -0.001 0.000 0.203 89 Q C 1.162 177.166 176.000 0.007 0.000 0.932 89 Q CA 0.252 56.059 55.803 0.006 0.000 0.945 89 Q CB 0.147 28.889 28.738 0.006 0.000 1.045 89 Q HN 0.795 nan 8.270 nan 0.000 0.511 90 G N 0.304 109.108 108.800 0.006 0.000 2.141 90 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.242 90 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.242 90 G C -0.005 174.903 174.900 0.014 0.000 0.982 90 G CA -0.072 45.034 45.100 0.011 0.000 0.662 90 G HN 0.208 nan 8.290 nan 0.000 0.527 91 V N 1.744 121.661 119.914 0.006 0.000 2.406 91 V HA 0.491 4.611 4.120 -0.001 0.000 0.272 91 V C 1.017 177.104 176.094 -0.012 0.000 1.043 91 V CA 0.054 62.355 62.300 0.003 0.000 0.915 91 V CB 1.338 33.161 31.823 -0.000 0.000 0.988 91 V HN 0.295 nan 8.190 nan 0.000 0.466 92 T N 7.208 121.751 114.554 -0.019 0.000 2.884 92 T HA 0.489 4.839 4.350 -0.001 0.000 0.298 92 T C -0.147 174.522 174.700 -0.052 0.000 0.998 92 T CA 0.046 62.116 62.100 -0.050 0.000 1.124 92 T CB 0.246 69.063 68.868 -0.085 0.000 0.931 92 T HN 0.361 nan 8.240 nan 0.000 0.531 93 L N 3.421 124.605 121.223 -0.065 0.000 2.322 93 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 93 L C -0.540 176.281 176.870 -0.082 0.000 1.014 93 L CA -1.066 53.736 54.840 -0.065 0.000 0.815 93 L CB 1.813 43.836 42.059 -0.061 0.000 1.247 93 L HN 0.310 nan 8.230 nan 0.000 0.421 94 V N 4.308 124.180 119.914 -0.070 0.000 2.357 94 V HA 0.390 4.509 4.120 -0.001 0.000 0.284 94 V C -0.121 175.936 176.094 -0.062 0.000 1.018 94 V CA -0.564 61.695 62.300 -0.068 0.000 0.841 94 V CB 1.957 33.749 31.823 -0.051 0.000 0.991 94 V HN 0.429 nan 8.190 nan 0.000 0.437 95 V N 3.624 123.502 119.914 -0.060 0.000 2.409 95 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 95 V C -0.254 175.858 176.094 0.030 0.000 1.020 95 V CA -0.655 61.632 62.300 -0.022 0.000 0.848 95 V CB 1.942 33.748 31.823 -0.028 0.000 0.990 95 V HN 0.860 nan 8.190 nan 0.000 0.430 96 D N 6.215 126.630 120.400 0.025 0.000 2.422 96 D HA 0.368 5.008 4.640 -0.001 0.000 0.227 96 D C 0.322 176.705 176.300 0.138 0.000 1.190 96 D CA 0.115 54.148 54.000 0.053 0.000 0.905 96 D CB -0.110 40.695 40.800 0.008 0.000 1.034 96 D HN 0.593 nan 8.370 nan 0.000 0.507 97 R N 1.013 121.635 120.500 0.202 0.000 0.993 97 R HA -0.232 4.107 4.340 -0.001 0.000 0.431 97 R C -1.343 175.232 176.300 0.458 0.000 1.365 97 R CA 0.165 56.449 56.100 0.306 0.000 1.251 97 R CB -0.958 29.496 30.300 0.258 0.000 3.538 97 R HN 0.560 nan 8.270 nan 0.000 0.512 98 Y N -0.395 120.041 120.300 0.228 0.000 3.221 98 Y HA 0.548 5.097 4.550 -0.001 0.000 0.267 98 Y C 0.699 176.503 175.900 -0.159 0.000 2.095 98 Y CA 0.347 58.455 58.100 0.013 0.000 1.020 98 Y CB 0.066 38.504 38.460 -0.035 0.000 1.887 98 Y HN 0.588 nan 8.280 nan 0.000 0.454 99 A N 0.269 122.633 122.820 -0.760 0.000 2.070 99 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 99 A C 1.762 179.165 177.584 -0.301 0.000 1.159 99 A CA 1.714 53.326 52.037 -0.708 0.000 0.656 99 A CB -1.296 17.047 19.000 -1.094 0.000 0.800 99 A HN 0.574 nan 8.150 nan 0.000 0.453 100 F N 0.101 120.202 119.950 0.251 0.000 2.134 100 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 100 F C 2.784 178.783 175.800 0.331 0.000 1.097 100 F CA 1.353 59.624 58.000 0.452 0.000 1.264 100 F CB -0.537 38.869 39.000 0.677 0.000 1.001 100 F HN 0.113 nan 8.300 nan 0.000 0.479 101 S N 0.108 116.133 115.700 0.541 0.000 2.383 101 S HA -0.089 4.381 4.470 -0.001 0.000 0.227 101 S C 2.457 177.172 174.600 0.192 0.000 1.026 101 S CA 1.027 59.505 58.200 0.462 0.000 0.981 101 S CB -0.951 62.480 63.200 0.385 0.000 0.818 101 S HN 0.507 nan 8.310 nan 0.000 0.472 102 G N 1.207 110.030 108.800 0.038 0.000 2.446 102 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 102 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 102 G C 1.439 176.413 174.900 0.125 0.000 1.168 102 G CA 1.229 46.294 45.100 -0.059 0.000 0.771 102 G HN 0.437 nan 8.290 nan 0.000 0.551 103 V N 1.286 121.288 119.914 0.147 0.000 2.379 103 V HA -0.003 4.117 4.120 -0.001 0.000 0.245 103 V C 3.281 179.348 176.094 -0.045 0.000 1.044 103 V CA 1.829 64.204 62.300 0.125 0.000 1.036 103 V CB -0.626 31.266 31.823 0.115 0.000 0.664 103 V HN 0.475 nan 8.190 nan 0.000 0.453 104 A N -0.669 122.033 122.820 -0.197 0.000 1.969 104 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 104 A C 2.002 179.306 177.584 -0.468 0.000 1.169 104 A CA 1.647 53.380 52.037 -0.506 0.000 0.635 104 A CB -0.587 17.614 19.000 -1.332 0.000 0.810 104 A HN 0.473 nan 8.150 nan 0.000 0.445 105 F N 0.030 119.811 119.950 -0.282 0.000 2.187 105 F HA -0.038 4.489 4.527 -0.000 0.000 0.295 105 F C 2.711 178.381 175.800 -0.217 0.000 1.091 105 F CA 1.801 59.652 58.000 -0.248 0.000 1.308 105 F CB -0.648 38.186 39.000 -0.277 0.000 1.030 105 F HN 0.108 nan 8.300 nan 0.000 0.487 106 T N -0.891 113.644 114.554 -0.031 0.000 2.857 106 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 106 T C 2.320 176.832 174.700 -0.313 0.000 1.048 106 T CA 1.288 63.256 62.100 -0.219 0.000 1.139 106 T CB -0.898 67.827 68.868 -0.237 0.000 0.874 106 T HN 0.396 nan 8.240 nan 0.000 0.455 107 G N 0.979 109.655 108.800 -0.206 0.000 2.470 107 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.220 107 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.220 107 G C 1.582 176.359 174.900 -0.205 0.000 1.121 107 G CA 0.741 45.752 45.100 -0.149 0.000 0.766 107 G HN 0.577 nan 8.290 nan 0.000 0.553 108 A N -0.324 122.277 122.820 -0.365 0.000 2.206 108 A HA 0.288 4.608 4.320 -0.001 0.000 0.211 108 A C 1.324 178.707 177.584 -0.334 0.000 1.158 108 A CA 0.394 52.110 52.037 -0.534 0.000 0.761 108 A CB 0.021 18.290 19.000 -1.220 0.000 0.801 108 A HN 0.370 nan 8.150 nan 0.000 0.473 109 K N 0.304 120.643 120.400 -0.101 0.000 2.090 109 K HA 0.343 4.663 4.320 -0.001 0.000 0.250 109 K C -0.156 176.541 176.600 0.162 0.000 1.004 109 K CA -0.600 55.755 56.287 0.113 0.000 0.919 109 K CB 0.629 33.207 32.500 0.130 0.000 1.045 109 K HN 0.138 nan 8.250 nan 0.000 0.471 110 E N 1.738 122.039 120.200 0.167 0.000 2.392 110 E HA -0.028 4.322 4.350 -0.001 0.000 0.264 110 E C -0.597 176.059 176.600 0.092 0.000 1.024 110 E CA 0.506 56.967 56.400 0.102 0.000 0.903 110 E CB 0.166 29.905 29.700 0.065 0.000 0.963 110 E HN 0.499 nan 8.360 nan 0.000 0.432 111 N N 2.273 120.966 118.700 -0.012 0.000 2.740 111 N HA -0.254 4.486 4.740 -0.001 0.000 0.248 111 N C -1.266 174.034 175.510 -0.351 0.000 1.062 111 N CA 0.852 53.810 53.050 -0.153 0.000 0.704 111 N CB -1.572 36.796 38.487 -0.198 0.000 0.968 111 N HN 0.293 nan 8.380 nan 0.000 0.547 112 F N 0.754 120.627 119.950 -0.128 0.000 2.500 112 F HA 0.259 4.785 4.527 -0.000 0.000 0.349 112 F C 0.776 176.530 175.800 -0.076 0.000 1.127 112 F CA -0.721 57.190 58.000 -0.149 0.000 0.998 112 F CB 1.139 40.040 39.000 -0.165 0.000 1.237 112 F HN -0.006 nan 8.300 nan 0.000 0.439 113 S N 3.510 119.263 115.700 0.087 0.000 2.592 113 S HA 0.321 4.790 4.470 -0.001 0.000 0.271 113 S C 1.217 175.881 174.600 0.107 0.000 1.326 113 S CA -0.792 57.454 58.200 0.077 0.000 1.024 113 S CB 1.056 64.292 63.200 0.059 0.000 0.921 113 S HN 0.718 nan 8.310 nan 0.000 0.527 114 L N 0.745 121.983 121.223 0.025 0.000 2.083 114 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 114 L C 2.500 179.346 176.870 -0.040 0.000 1.083 114 L CA 2.019 56.844 54.840 -0.025 0.000 0.752 114 L CB -0.777 41.235 42.059 -0.078 0.000 0.899 114 L HN 0.867 nan 8.230 nan 0.000 0.433 115 D N -0.691 119.700 120.400 -0.016 0.000 2.104 115 D HA -0.289 4.351 4.640 -0.001 0.000 0.194 115 D C 1.975 178.294 176.300 0.032 0.000 0.994 115 D CA 1.497 55.480 54.000 -0.028 0.000 0.830 115 D CB -0.172 40.633 40.800 0.007 0.000 0.959 115 D HN 0.311 nan 8.370 nan 0.000 0.452 116 W N 0.327 121.609 121.300 -0.031 0.000 2.358 116 W HA -0.187 4.473 4.660 -0.001 0.000 0.303 116 W C 2.326 178.859 176.519 0.023 0.000 1.208 116 W CA 1.294 58.646 57.345 0.012 0.000 1.274 116 W CB -0.489 28.991 29.460 0.033 0.000 1.138 116 W HN 0.098 nan 8.180 nan 0.000 0.515 117 C N 0.574 120.013 119.300 0.233 0.000 2.425 117 C HA -0.149 4.311 4.460 -0.001 0.000 0.277 117 C C 2.519 177.543 174.990 0.057 0.000 1.280 117 C CA 1.485 60.533 59.018 0.051 0.000 1.744 117 C CB -1.213 26.543 27.740 0.027 0.000 1.989 117 C HN 0.315 nan 8.230 nan 0.000 0.491 118 K N 0.159 120.501 120.400 -0.098 0.000 2.148 118 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 118 K C 2.279 178.866 176.600 -0.020 0.000 1.050 118 K CA 0.910 57.079 56.287 -0.196 0.000 0.942 118 K CB -0.154 31.944 32.500 -0.669 0.000 0.724 118 K HN 0.446 nan 8.250 nan 0.000 0.446 119 Q N 0.325 120.063 119.800 -0.103 0.000 2.096 119 Q HA -0.155 4.185 4.340 -0.001 0.000 0.208 119 Q C -0.747 175.255 176.000 0.003 0.000 0.993 119 Q CA 1.740 57.499 55.803 -0.073 0.000 0.862 119 Q CB -1.687 26.942 28.738 -0.182 0.000 0.915 119 Q HN 0.315 nan 8.270 nan 0.000 0.416 120 P HA -0.103 nan 4.420 nan 0.000 0.218 120 P C 0.398 177.854 177.300 0.260 0.000 1.148 120 P CA 1.275 64.407 63.100 0.054 0.000 0.822 120 P CB -0.042 31.651 31.700 -0.012 0.000 0.784 121 D N -1.208 119.305 120.400 0.189 0.000 2.339 121 D HA 0.039 4.678 4.640 -0.001 0.000 0.217 121 D C 0.293 176.687 176.300 0.157 0.000 1.050 121 D CA 0.106 54.156 54.000 0.082 0.000 0.856 121 D CB 0.114 40.862 40.800 -0.087 0.000 0.922 121 D HN -0.000 nan 8.370 nan 0.000 0.518 122 V N 0.549 120.642 119.914 0.299 0.000 2.599 122 V HA 0.291 4.410 4.120 -0.001 0.000 0.300 122 V C 1.646 177.919 176.094 0.298 0.000 1.034 122 V CA 1.273 63.748 62.300 0.291 0.000 1.115 122 V CB 0.786 32.751 31.823 0.236 0.000 0.934 122 V HN 0.492 nan 8.190 nan 0.000 0.485 123 G N 3.850 112.765 108.800 0.192 0.000 2.194 123 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.236 123 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.236 123 G C 0.137 175.087 174.900 0.083 0.000 0.987 123 G CA -0.004 45.230 45.100 0.223 0.000 0.635 123 G HN 0.551 nan 8.290 nan 0.000 0.520 124 L N 1.482 122.546 121.223 -0.265 0.000 2.482 124 L HA 0.290 4.630 4.340 -0.001 0.000 0.273 124 L C -1.480 175.234 176.870 -0.260 0.000 1.228 124 L CA -1.617 52.857 54.840 -0.610 0.000 0.827 124 L CB 0.239 41.800 42.059 -0.829 0.000 1.099 124 L HN -0.072 nan 8.230 nan 0.000 0.494 125 P HA -0.071 nan 4.420 nan 0.000 0.261 125 P C -1.003 176.253 177.300 -0.073 0.000 1.173 125 P CA 0.394 63.444 63.100 -0.082 0.000 0.760 125 P CB 0.280 31.945 31.700 -0.059 0.000 0.783 126 K N 5.671 126.019 120.400 -0.086 0.000 2.258 126 K HA 0.298 4.617 4.320 -0.001 0.000 0.284 126 K C -2.386 174.143 176.600 -0.118 0.000 1.051 126 K CA -2.192 54.035 56.287 -0.100 0.000 0.923 126 K CB 0.204 32.655 32.500 -0.081 0.000 1.046 126 K HN 0.254 nan 8.250 nan 0.000 0.474 127 P HA -0.013 nan 4.420 nan 0.000 0.266 127 P C -0.423 176.789 177.300 -0.147 0.000 1.195 127 P CA -0.049 62.938 63.100 -0.187 0.000 0.768 127 P CB 0.594 32.178 31.700 -0.194 0.000 0.838 128 D N 0.976 121.294 120.400 -0.137 0.000 2.323 128 D HA 0.043 4.683 4.640 -0.001 0.000 0.209 128 D C 0.278 176.506 176.300 -0.120 0.000 0.973 128 D CA 1.131 55.066 54.000 -0.107 0.000 0.874 128 D CB 0.242 40.989 40.800 -0.089 0.000 0.930 128 D HN 0.119 nan 8.370 nan 0.000 0.521 129 L N 0.420 121.551 121.223 -0.153 0.000 2.562 129 L HA 0.266 4.606 4.340 -0.001 0.000 0.266 129 L C -1.665 175.073 176.870 -0.221 0.000 0.949 129 L CA -0.647 54.098 54.840 -0.158 0.000 0.879 129 L CB 2.290 44.282 42.059 -0.112 0.000 1.278 129 L HN -0.361 nan 8.230 nan 0.000 0.404 130 V N 6.314 126.038 119.914 -0.318 0.000 2.326 130 V HA 0.451 4.570 4.120 -0.001 0.000 0.281 130 V C 0.016 175.995 176.094 -0.192 0.000 1.015 130 V CA -0.447 61.587 62.300 -0.443 0.000 0.823 130 V CB 1.213 32.320 31.823 -1.193 0.000 1.009 130 V HN 0.621 nan 8.190 nan 0.000 0.436 131 L N 5.034 126.217 121.223 -0.065 0.000 2.305 131 L HA 0.509 4.849 4.340 -0.001 0.000 0.281 131 L C -0.568 176.391 176.870 0.148 0.000 1.085 131 L CA -0.112 54.757 54.840 0.047 0.000 0.813 131 L CB 0.942 43.001 42.059 -0.000 0.000 1.157 131 L HN 0.552 nan 8.230 nan 0.000 0.436 132 F N 4.199 124.194 119.950 0.074 0.000 2.403 132 F HA 0.463 4.989 4.527 -0.000 0.000 0.355 132 F C -0.779 175.016 175.800 -0.008 0.000 1.119 132 F CA -0.799 57.227 58.000 0.044 0.000 1.007 132 F CB 1.021 40.078 39.000 0.095 0.000 1.194 132 F HN 0.150 nan 8.300 nan 0.000 0.443 133 L N 6.234 127.140 121.223 -0.528 0.000 2.342 133 L HA 0.286 4.626 4.340 -0.001 0.000 0.285 133 L C -0.018 176.597 176.870 -0.424 0.000 1.095 133 L CA 0.338 54.968 54.840 -0.349 0.000 0.843 133 L CB 0.647 42.550 42.059 -0.259 0.000 1.201 133 L HN 0.556 nan 8.230 nan 0.000 0.445 134 Q N 3.287 122.999 119.800 -0.146 0.000 2.235 134 Q HA 0.711 5.051 4.340 -0.001 0.000 0.250 134 Q C -1.097 174.890 176.000 -0.020 0.000 0.909 134 Q CA -0.805 54.984 55.803 -0.022 0.000 0.910 134 Q CB 2.505 31.318 28.738 0.126 0.000 1.223 134 Q HN 0.368 nan 8.270 nan 0.000 0.432 135 L N 1.513 122.736 121.223 0.000 0.000 2.513 135 L HA 0.224 4.564 4.340 -0.001 0.000 0.261 135 L C -1.390 175.496 176.870 0.026 0.000 0.945 135 L CA -0.500 54.341 54.840 0.001 0.000 0.848 135 L CB 2.233 44.277 42.059 -0.025 0.000 1.334 135 L HN 0.486 nan 8.230 nan 0.000 0.407 136 Q N 3.127 122.942 119.800 0.025 0.000 2.373 136 Q HA 0.203 4.542 4.340 -0.001 0.000 0.255 136 Q C 0.919 176.935 176.000 0.026 0.000 0.980 136 Q CA -0.094 55.729 55.803 0.032 0.000 0.882 136 Q CB 1.202 29.955 28.738 0.025 0.000 1.249 136 Q HN 0.705 nan 8.270 nan 0.000 0.438 137 L N 1.815 123.061 121.223 0.039 0.000 2.187 137 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 137 L C 2.031 178.909 176.870 0.013 0.000 1.100 137 L CA 2.050 56.911 54.840 0.035 0.000 0.765 137 L CB -0.727 41.371 42.059 0.066 0.000 0.904 137 L HN 0.812 nan 8.230 nan 0.000 0.437 138 A N -0.670 122.158 122.820 0.014 0.000 1.898 138 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 138 A C 2.022 179.600 177.584 -0.009 0.000 1.181 138 A CA 1.859 53.899 52.037 0.004 0.000 0.620 138 A CB -0.498 18.507 19.000 0.008 0.000 0.819 138 A HN 0.395 nan 8.150 nan 0.000 0.442 139 D N 0.051 120.447 120.400 -0.007 0.000 2.224 139 D HA 0.018 4.658 4.640 -0.001 0.000 0.205 139 D C 2.141 178.423 176.300 -0.029 0.000 0.965 139 D CA 1.242 55.233 54.000 -0.015 0.000 0.852 139 D CB -0.302 40.492 40.800 -0.009 0.000 0.947 139 D HN 0.438 nan 8.370 nan 0.000 0.494 140 A N 1.259 124.058 122.820 -0.034 0.000 1.930 140 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 140 A C 2.341 179.866 177.584 -0.098 0.000 1.175 140 A CA 1.764 53.764 52.037 -0.061 0.000 0.627 140 A CB -0.535 18.430 19.000 -0.058 0.000 0.815 140 A HN 0.217 nan 8.150 nan 0.000 0.443 141 A N 0.225 122.988 122.820 -0.094 0.000 1.978 141 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 141 A C 2.005 179.540 177.584 -0.081 0.000 1.170 141 A CA 1.785 53.756 52.037 -0.110 0.000 0.636 141 A CB -0.438 18.523 19.000 -0.065 0.000 0.810 141 A HN 0.571 nan 8.150 nan 0.000 0.448 142 K N -0.690 119.677 120.400 -0.054 0.000 2.439 142 K HA -0.023 4.297 4.320 -0.001 0.000 0.197 142 K C 1.572 178.146 176.600 -0.044 0.000 1.041 142 K CA 0.797 57.060 56.287 -0.040 0.000 0.970 142 K CB -0.053 32.431 32.500 -0.027 0.000 0.773 142 K HN 0.384 nan 8.250 nan 0.000 0.479 143 R N 0.370 120.835 120.500 -0.059 0.000 2.310 143 R HA 0.091 4.430 4.340 -0.001 0.000 0.202 143 R C 0.350 176.614 176.300 -0.061 0.000 0.933 143 R CA 0.120 56.188 56.100 -0.054 0.000 1.054 143 R CB 0.703 30.971 30.300 -0.053 0.000 0.985 143 R HN 0.226 nan 8.270 nan 0.000 0.489 144 G N -0.535 108.221 108.800 -0.075 0.000 2.361 144 G HA2 0.246 4.205 3.960 -0.001 0.000 0.331 144 G HA3 0.246 4.205 3.960 -0.001 0.000 0.331 144 G C -1.606 173.229 174.900 -0.110 0.000 1.324 144 G CA -0.548 44.510 45.100 -0.070 0.000 0.984 144 G HN 0.165 nan 8.290 nan 0.000 0.586 145 A N -0.597 122.180 122.820 -0.072 0.000 2.264 145 A HA 0.878 5.197 4.320 -0.001 0.000 0.304 145 A C 0.267 177.816 177.584 -0.058 0.000 1.100 145 A CA -0.456 51.543 52.037 -0.064 0.000 0.839 145 A CB 0.424 19.434 19.000 0.017 0.000 1.121 145 A HN 1.057 nan 8.150 nan 0.000 0.496 146 F N 0.123 120.094 119.950 0.035 0.000 2.521 146 F HA 0.328 4.855 4.527 -0.001 0.000 0.298 146 F C 1.624 177.444 175.800 0.033 0.000 1.289 146 F CA 1.586 59.613 58.000 0.044 0.000 1.315 146 F CB 0.436 39.467 39.000 0.052 0.000 1.257 146 F HN 0.655 nan 8.300 nan 0.000 0.541 147 G N -2.332 106.660 108.800 0.319 0.000 2.705 147 G HA2 0.465 4.424 3.960 -0.001 0.000 0.299 147 G HA3 0.465 4.424 3.960 -0.001 0.000 0.299 147 G C -0.266 174.698 174.900 0.105 0.000 1.315 147 G CA 0.036 45.230 45.100 0.157 0.000 1.045 147 G HN 0.890 nan 8.290 nan 0.000 0.517 148 H N -0.965 118.134 119.070 0.047 0.000 2.586 148 H HA 0.451 5.007 4.556 -0.001 0.000 0.273 148 H C 0.887 176.193 175.328 -0.037 0.000 0.997 148 H CA 0.368 56.418 56.048 0.004 0.000 1.177 148 H CB -0.103 29.658 29.762 -0.002 0.000 1.471 148 H HN 0.530 nan 8.280 nan 0.000 0.538 149 E N 0.412 120.595 120.200 -0.030 0.000 2.369 149 E HA 0.212 4.562 4.350 -0.001 0.000 0.255 149 E C -0.000 176.505 176.600 -0.158 0.000 1.172 149 E CA -0.776 55.570 56.400 -0.090 0.000 0.932 149 E CB 1.315 30.978 29.700 -0.060 0.000 1.040 149 E HN 0.507 nan 8.360 nan 0.000 0.454 150 R N 0.199 120.507 120.500 -0.320 0.000 2.756 150 R HA -0.088 4.251 4.340 -0.001 0.000 0.264 150 R C -0.194 175.872 176.300 -0.390 0.000 1.026 150 R CA 0.834 56.616 56.100 -0.529 0.000 1.121 150 R CB 0.091 29.791 30.300 -1.000 0.000 0.999 150 R HN 0.711 nan 8.270 nan 0.000 0.449 151 Y N -1.494 118.658 120.300 -0.247 0.000 4.929 151 Y HA -0.283 4.267 4.550 -0.001 0.000 0.253 151 Y C -0.249 175.664 175.900 0.021 0.000 0.946 151 Y CA 0.497 58.459 58.100 -0.229 0.000 1.905 151 Y CB -0.957 37.520 38.460 0.028 0.000 1.400 151 Y HN 0.651 nan 8.280 nan 0.000 0.531 152 E N 2.413 122.666 120.200 0.089 0.000 1.892 152 E HA 0.222 4.571 4.350 -0.001 0.000 0.271 152 E C -0.293 176.100 176.600 -0.345 0.000 1.146 152 E CA 0.110 56.553 56.400 0.073 0.000 1.096 152 E CB -0.247 29.547 29.700 0.156 0.000 1.155 152 E HN 0.572 nan 8.360 nan 0.000 0.458 153 N N -1.812 116.601 118.700 -0.478 0.000 2.446 153 N HA 0.159 4.899 4.740 -0.001 0.000 0.272 153 N C 0.666 175.915 175.510 -0.437 0.000 1.127 153 N CA -0.803 51.792 53.050 -0.759 0.000 0.896 153 N CB 0.890 39.187 38.487 -0.317 0.000 1.658 153 N HN 0.018 nan 8.380 nan 0.000 0.483 154 G N 0.463 109.033 108.800 -0.384 0.000 2.440 154 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 154 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 154 G C 1.295 176.240 174.900 0.076 0.000 1.154 154 G CA 1.058 46.204 45.100 0.076 0.000 0.767 154 G HN 0.839 nan 8.290 nan 0.000 0.552 155 A N 0.295 123.139 122.820 0.040 0.000 1.883 155 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 155 A C 2.200 179.820 177.584 0.060 0.000 1.186 155 A CA 1.607 53.675 52.037 0.051 0.000 0.624 155 A CB -0.560 18.470 19.000 0.050 0.000 0.822 155 A HN 0.387 nan 8.150 nan 0.000 0.444 156 F N 0.307 120.237 119.950 -0.033 0.000 2.163 156 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 156 F C 2.593 178.346 175.800 -0.080 0.000 1.094 156 F CA 1.832 59.805 58.000 -0.045 0.000 1.290 156 F CB -0.066 38.939 39.000 0.009 0.000 1.017 156 F HN 0.191 nan 8.300 nan 0.000 0.483 157 Q N 0.289 120.189 119.800 0.168 0.000 2.124 157 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 157 Q C 2.203 178.199 176.000 -0.008 0.000 0.977 157 Q CA 1.405 57.277 55.803 0.116 0.000 0.850 157 Q CB -0.622 28.284 28.738 0.280 0.000 0.901 157 Q HN 0.487 nan 8.270 nan 0.000 0.429 158 E N 1.283 121.483 120.200 0.000 0.000 2.106 158 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 158 E C 1.811 178.352 176.600 -0.100 0.000 0.984 158 E CA 0.842 57.236 56.400 -0.011 0.000 0.806 158 E CB 0.129 29.840 29.700 0.019 0.000 0.750 158 E HN 0.305 nan 8.360 nan 0.000 0.458 159 R N -0.127 120.235 120.500 -0.231 0.000 2.090 159 R HA 0.024 4.363 4.340 -0.001 0.000 0.228 159 R C 2.428 178.491 176.300 -0.396 0.000 1.110 159 R CA 0.999 56.912 56.100 -0.311 0.000 0.973 159 R CB -0.239 29.809 30.300 -0.421 0.000 0.869 159 R HN 0.099 nan 8.270 nan 0.000 0.440 160 A N 1.306 123.797 122.820 -0.548 0.000 1.930 160 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 160 A C 2.050 179.488 177.584 -0.243 0.000 1.175 160 A CA 0.915 52.582 52.037 -0.617 0.000 0.627 160 A CB -0.406 17.970 19.000 -1.040 0.000 0.815 160 A HN 0.207 nan 8.150 nan 0.000 0.443 161 L N 0.091 121.300 121.223 -0.023 0.000 2.012 161 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 161 L C 2.449 179.352 176.870 0.055 0.000 1.073 161 L CA 1.882 56.807 54.840 0.143 0.000 0.748 161 L CB -0.555 41.596 42.059 0.155 0.000 0.891 161 L HN 0.295 nan 8.230 nan 0.000 0.431 162 R N -0.896 119.616 120.500 0.020 0.000 2.105 162 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 162 R C 2.309 178.585 176.300 -0.041 0.000 1.135 162 R CA 1.681 57.798 56.100 0.029 0.000 0.967 162 R CB -1.778 28.503 30.300 -0.030 0.000 0.861 162 R HN 0.465 nan 8.270 nan 0.000 0.442 163 C N 0.024 119.238 119.300 -0.145 0.000 2.453 163 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 163 C C 2.607 177.493 174.990 -0.172 0.000 1.262 163 C CA 0.275 59.179 59.018 -0.190 0.000 1.718 163 C CB -1.236 26.322 27.740 -0.304 0.000 2.031 163 C HN 0.346 nan 8.230 nan 0.000 0.480 164 F N 0.235 120.083 119.950 -0.171 0.000 2.126 164 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 164 F C 2.751 178.252 175.800 -0.498 0.000 1.096 164 F CA 1.750 59.581 58.000 -0.282 0.000 1.255 164 F CB -0.586 38.193 39.000 -0.369 0.000 0.997 164 F HN 0.410 nan 8.300 nan 0.000 0.479 165 H N -0.275 118.712 119.070 -0.139 0.000 2.423 165 H HA -0.109 4.447 4.556 -0.001 0.000 0.297 165 H C 2.171 177.365 175.328 -0.223 0.000 1.075 165 H CA 1.164 57.061 56.048 -0.252 0.000 1.342 165 H CB -0.259 29.396 29.762 -0.177 0.000 1.395 165 H HN 0.331 nan 8.280 nan 0.000 0.530 166 Q N 0.497 120.267 119.800 -0.049 0.000 2.119 166 Q HA -0.046 4.294 4.340 -0.001 0.000 0.201 166 Q C 2.696 178.655 176.000 -0.068 0.000 0.972 166 Q CA 0.478 56.244 55.803 -0.061 0.000 0.847 166 Q CB -0.240 28.465 28.738 -0.055 0.000 0.903 166 Q HN 0.473 nan 8.270 nan 0.000 0.433 167 L N -0.251 120.940 121.223 -0.054 0.000 2.201 167 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 167 L C 2.279 179.079 176.870 -0.116 0.000 1.105 167 L CA 0.641 55.535 54.840 0.090 0.000 0.775 167 L CB -0.284 41.973 42.059 0.330 0.000 0.913 167 L HN 0.220 nan 8.230 nan 0.000 0.440 168 M N -0.774 118.482 119.600 -0.574 0.000 2.557 168 M HA -0.130 4.350 4.480 -0.001 0.000 0.259 168 M C 1.793 177.795 176.300 -0.498 0.000 1.086 168 M CA 1.220 55.859 55.300 -1.100 0.000 1.096 168 M CB -0.075 31.870 32.600 -1.090 0.000 1.424 168 M HN 0.088 nan 8.290 nan 0.000 0.488 169 K N -0.079 120.192 120.400 -0.214 0.000 2.365 169 K HA -0.054 4.266 4.320 -0.001 0.000 0.199 169 K C 0.480 177.090 176.600 0.017 0.000 1.045 169 K CA 0.334 56.569 56.287 -0.086 0.000 0.962 169 K CB -0.063 32.405 32.500 -0.054 0.000 0.759 169 K HN 0.156 nan 8.250 nan 0.000 0.469 170 D N 1.573 122.038 120.400 0.108 0.000 2.363 170 D HA -0.049 4.590 4.640 -0.001 0.000 0.263 170 D C 0.679 177.141 176.300 0.271 0.000 1.258 170 D CA 0.370 54.511 54.000 0.237 0.000 0.907 170 D CB 1.126 42.184 40.800 0.429 0.000 1.107 170 D HN 0.200 nan 8.370 nan 0.000 0.495 171 T N -0.621 114.046 114.554 0.187 0.000 3.148 171 T HA -0.102 4.248 4.350 -0.001 0.000 0.253 171 T C 1.664 176.466 174.700 0.169 0.000 1.134 171 T CA 0.763 62.965 62.100 0.170 0.000 1.051 171 T CB -0.272 68.660 68.868 0.106 0.000 0.959 171 T HN 0.391 nan 8.240 nan 0.000 0.525 172 T N 0.203 114.874 114.554 0.195 0.000 3.051 172 T HA 0.229 4.579 4.350 -0.001 0.000 0.269 172 T C 0.513 175.290 174.700 0.128 0.000 1.127 172 T CA 0.144 62.338 62.100 0.157 0.000 1.107 172 T CB -0.505 68.474 68.868 0.185 0.000 0.898 172 T HN 0.391 nan 8.240 nan 0.000 0.517 173 L N 1.648 122.974 121.223 0.172 0.000 2.334 173 L HA 0.491 4.830 4.340 -0.001 0.000 0.276 173 L C 0.095 176.970 176.870 0.009 0.000 1.014 173 L CA -1.111 53.746 54.840 0.029 0.000 0.815 173 L CB 1.494 43.500 42.059 -0.089 0.000 1.268 173 L HN -0.065 nan 8.230 nan 0.000 0.428 174 N N 2.015 120.650 118.700 -0.107 0.000 2.895 174 N HA 0.084 4.824 4.740 -0.001 0.000 0.277 174 N C -1.256 174.196 175.510 -0.097 0.000 1.185 174 N CA -0.297 52.721 53.050 -0.054 0.000 1.106 174 N CB -0.015 38.435 38.487 -0.062 0.000 1.422 174 N HN 0.284 nan 8.380 nan 0.000 0.521 175 W N 2.769 124.041 121.300 -0.046 0.000 2.272 175 W HA 0.370 5.030 4.660 -0.000 0.000 0.318 175 W C 0.424 176.926 176.519 -0.028 0.000 1.255 175 W CA -0.520 56.789 57.345 -0.061 0.000 1.200 175 W CB 0.890 30.306 29.460 -0.073 0.000 1.170 175 W HN -0.051 nan 8.180 nan 0.000 0.549 176 K N 4.292 124.835 120.400 0.237 0.000 2.471 176 K HA 0.372 4.692 4.320 -0.001 0.000 0.252 176 K C -0.516 176.193 176.600 0.182 0.000 0.938 176 K CA -0.967 55.413 56.287 0.155 0.000 0.796 176 K CB 1.748 34.293 32.500 0.075 0.000 1.161 176 K HN 0.265 nan 8.250 nan 0.000 0.425 177 M N 2.262 121.954 119.600 0.152 0.000 2.235 177 M HA 0.307 4.787 4.480 -0.001 0.000 0.351 177 M C 0.025 176.388 176.300 0.105 0.000 1.178 177 M CA -0.762 54.636 55.300 0.164 0.000 1.143 177 M CB 0.691 33.370 32.600 0.132 0.000 1.530 177 M HN 0.159 nan 8.290 nan 0.000 0.461 178 V N 2.189 122.157 119.914 0.090 0.000 2.531 178 V HA 0.192 4.311 4.120 -0.001 0.000 0.301 178 V C -0.401 175.706 176.094 0.023 0.000 1.034 178 V CA -1.030 61.293 62.300 0.037 0.000 0.865 178 V CB 2.034 33.863 31.823 0.009 0.000 0.995 178 V HN 0.746 nan 8.190 nan 0.000 0.424 179 D N 4.249 124.660 120.400 0.018 0.000 2.435 179 D HA 0.292 4.932 4.640 -0.001 0.000 0.230 179 D C 0.861 177.159 176.300 -0.003 0.000 1.215 179 D CA -0.019 53.989 54.000 0.013 0.000 0.947 179 D CB 1.393 42.202 40.800 0.014 0.000 1.048 179 D HN 0.655 nan 8.370 nan 0.000 0.512 180 A N 2.895 125.705 122.820 -0.018 0.000 2.276 180 A HA 0.015 4.335 4.320 -0.001 0.000 0.212 180 A C 1.873 179.445 177.584 -0.020 0.000 1.230 180 A CA 0.523 52.543 52.037 -0.028 0.000 0.844 180 A CB -0.379 18.584 19.000 -0.061 0.000 0.860 180 A HN 0.505 nan 8.150 nan 0.000 0.486 181 S N -0.378 115.316 115.700 -0.010 0.000 2.496 181 S HA 0.049 4.519 4.470 -0.001 0.000 0.224 181 S C 0.909 175.507 174.600 -0.004 0.000 0.996 181 S CA 0.058 58.254 58.200 -0.007 0.000 0.927 181 S CB -0.115 63.084 63.200 -0.001 0.000 0.774 181 S HN 0.570 nan 8.310 nan 0.000 0.524 182 K N 2.103 122.502 120.400 -0.002 0.000 2.386 182 K HA 0.327 4.647 4.320 -0.001 0.000 0.249 182 K C 0.656 177.257 176.600 0.001 0.000 1.055 182 K CA 0.061 56.349 56.287 0.001 0.000 0.930 182 K CB 0.062 32.564 32.500 0.004 0.000 1.230 182 K HN 0.373 nan 8.250 nan 0.000 0.507 183 S N -0.360 115.343 115.700 0.005 0.000 2.584 183 S HA 0.057 4.526 4.470 -0.001 0.000 0.270 183 S C 1.470 176.077 174.600 0.012 0.000 1.346 183 S CA -0.517 57.686 58.200 0.005 0.000 1.018 183 S CB 0.167 63.371 63.200 0.007 0.000 0.899 183 S HN 0.519 nan 8.310 nan 0.000 0.542 184 I N 0.955 121.529 120.570 0.007 0.000 2.113 184 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 184 I C 2.608 178.751 176.117 0.043 0.000 1.064 184 I CA 1.712 63.019 61.300 0.011 0.000 1.320 184 I CB -0.445 37.549 38.000 -0.009 0.000 1.028 184 I HN 0.681 nan 8.210 nan 0.000 0.406 185 E N 0.697 120.923 120.200 0.042 0.000 2.110 185 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 185 E C 2.255 178.908 176.600 0.089 0.000 0.988 185 E CA 1.464 57.914 56.400 0.083 0.000 0.804 185 E CB -0.296 29.435 29.700 0.053 0.000 0.745 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 A N 0.729 123.578 122.820 0.047 0.000 1.929 186 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 186 A C 2.591 180.189 177.584 0.023 0.000 1.176 186 A CA 1.040 53.093 52.037 0.027 0.000 0.628 186 A CB -0.483 18.526 19.000 0.015 0.000 0.816 186 A HN 0.126 nan 8.150 nan 0.000 0.444 187 V N -0.135 119.799 119.914 0.034 0.000 2.343 187 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 187 V C 2.510 178.629 176.094 0.042 0.000 1.051 187 V CA 2.511 64.827 62.300 0.026 0.000 1.036 187 V CB -1.039 30.797 31.823 0.021 0.000 0.654 187 V HN 0.873 nan 8.190 nan 0.000 0.451 188 H N 0.776 119.836 119.070 -0.017 0.000 2.352 188 H HA -0.228 4.328 4.556 -0.001 0.000 0.299 188 H C 2.175 177.495 175.328 -0.013 0.000 1.097 188 H CA 2.374 58.412 56.048 -0.017 0.000 1.311 188 H CB -0.097 29.656 29.762 -0.015 0.000 1.377 188 H HN 0.472 nan 8.280 nan 0.000 0.504 189 E N 0.165 120.249 120.200 -0.193 0.000 2.077 189 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 189 E C 1.708 178.207 176.600 -0.168 0.000 0.989 189 E CA 1.669 57.928 56.400 -0.235 0.000 0.800 189 E CB -0.289 29.357 29.700 -0.091 0.000 0.746 189 E HN 0.564 nan 8.360 nan 0.000 0.452 190 D N -0.051 120.292 120.400 -0.095 0.000 2.117 190 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 190 D C 2.040 178.296 176.300 -0.075 0.000 0.987 190 D CA 1.127 55.089 54.000 -0.064 0.000 0.829 190 D CB -0.195 40.587 40.800 -0.031 0.000 0.961 190 D HN 0.310 nan 8.370 nan 0.000 0.460 191 I N 0.448 120.969 120.570 -0.083 0.000 2.252 191 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 191 I C 2.623 178.676 176.117 -0.107 0.000 1.102 191 I CA 0.774 62.032 61.300 -0.070 0.000 1.385 191 I CB -0.116 37.866 38.000 -0.030 0.000 1.064 191 I HN -0.073 nan 8.210 nan 0.000 0.414 192 R N 0.688 121.067 120.500 -0.202 0.000 2.081 192 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 192 R C 2.281 178.504 176.300 -0.128 0.000 1.131 192 R CA 1.474 57.449 56.100 -0.208 0.000 0.960 192 R CB -0.115 29.943 30.300 -0.403 0.000 0.856 192 R HN 0.160 nan 8.270 nan 0.000 0.436 193 V N 1.360 121.204 119.914 -0.116 0.000 2.358 193 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 193 V C 2.342 178.403 176.094 -0.055 0.000 1.047 193 V CA 1.523 63.781 62.300 -0.070 0.000 1.035 193 V CB -0.329 31.458 31.823 -0.060 0.000 0.658 193 V HN 0.338 nan 8.190 nan 0.000 0.452 194 L N -0.254 120.936 121.223 -0.056 0.000 2.083 194 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 194 L C 2.583 179.419 176.870 -0.056 0.000 1.083 194 L CA 1.631 56.445 54.840 -0.044 0.000 0.752 194 L CB -0.574 41.464 42.059 -0.035 0.000 0.899 194 L HN 0.318 nan 8.230 nan 0.000 0.433 195 S N -0.753 114.903 115.700 -0.073 0.000 2.368 195 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 195 S C 1.820 176.354 174.600 -0.110 0.000 1.029 195 S CA 0.856 59.000 58.200 -0.094 0.000 0.988 195 S CB -0.151 62.988 63.200 -0.102 0.000 0.838 195 S HN 0.394 nan 8.310 nan 0.000 0.462 196 E N 1.105 121.250 120.200 -0.092 0.000 2.118 196 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 196 E C 1.740 178.315 176.600 -0.041 0.000 0.992 196 E CA 1.279 57.639 56.400 -0.067 0.000 0.804 196 E CB -0.342 29.356 29.700 -0.003 0.000 0.741 196 E HN 0.498 nan 8.360 nan 0.000 0.458 197 D N 0.308 120.687 120.400 -0.036 0.000 2.117 197 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 197 D C 1.894 178.175 176.300 -0.032 0.000 0.982 197 D CA 1.488 55.474 54.000 -0.024 0.000 0.828 197 D CB 0.002 40.789 40.800 -0.021 0.000 0.967 197 D HN 0.119 nan 8.370 nan 0.000 0.464 198 A N 0.022 122.813 122.820 -0.049 0.000 1.933 198 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 198 A C 2.357 179.905 177.584 -0.060 0.000 1.175 198 A CA 1.030 53.034 52.037 -0.055 0.000 0.628 198 A CB -0.756 18.202 19.000 -0.070 0.000 0.814 198 A HN 0.370 nan 8.150 nan 0.000 0.444 199 I N -0.252 120.270 120.570 -0.080 0.000 2.226 199 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 199 I C 2.979 179.080 176.117 -0.026 0.000 1.100 199 I CA 1.032 62.282 61.300 -0.082 0.000 1.374 199 I CB -0.326 37.570 38.000 -0.173 0.000 1.057 199 I HN 0.360 nan 8.210 nan 0.000 0.413 200 A N 0.743 123.559 122.820 -0.008 0.000 1.858 200 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 200 A C 2.483 180.068 177.584 0.001 0.000 1.190 200 A CA 2.732 54.777 52.037 0.012 0.000 0.617 200 A CB -1.324 17.686 19.000 0.017 0.000 0.827 200 A HN 0.514 nan 8.150 nan 0.000 0.443 201 T N -2.341 112.207 114.554 -0.009 0.000 2.904 201 T HA 0.115 4.465 4.350 -0.001 0.000 0.267 201 T C 1.919 176.611 174.700 -0.013 0.000 1.059 201 T CA 1.652 63.746 62.100 -0.009 0.000 1.137 201 T CB -0.600 68.261 68.868 -0.011 0.000 0.879 201 T HN 0.668 nan 8.240 nan 0.000 0.467 202 A N 2.211 125.018 122.820 -0.022 0.000 1.986 202 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 202 A C 2.688 180.263 177.584 -0.015 0.000 1.171 202 A CA 2.518 54.540 52.037 -0.025 0.000 0.640 202 A CB -1.735 17.242 19.000 -0.037 0.000 0.811 202 A HN 0.826 nan 8.150 nan 0.000 0.451 203 T N -2.459 112.090 114.554 -0.008 0.000 3.077 203 T HA -0.061 4.288 4.350 -0.001 0.000 0.269 203 T C 1.253 175.952 174.700 -0.001 0.000 1.146 203 T CA 1.463 63.562 62.100 -0.002 0.000 1.091 203 T CB -0.287 68.585 68.868 0.005 0.000 0.892 203 T HN 0.684 nan 8.240 nan 0.000 0.533 204 E N 0.694 120.893 120.200 -0.003 0.000 2.276 204 E HA 0.216 4.566 4.350 -0.001 0.000 0.193 204 E C 1.019 177.618 176.600 -0.001 0.000 0.983 204 E CA 0.575 56.974 56.400 -0.001 0.000 0.861 204 E CB 0.269 29.969 29.700 -0.000 0.000 0.817 204 E HN 0.707 nan 8.360 nan 0.000 0.485 205 K N 1.994 122.392 120.400 -0.004 0.000 2.385 205 K HA 0.481 4.801 4.320 -0.001 0.000 0.248 205 K C -2.961 173.636 176.600 -0.005 0.000 0.955 205 K CA -2.066 54.220 56.287 -0.002 0.000 0.816 205 K CB 0.475 32.973 32.500 -0.002 0.000 1.250 205 K HN -0.237 nan 8.250 nan 0.000 0.434 206 P HA 0.153 nan 4.420 nan 0.000 0.269 206 P C -0.187 177.108 177.300 -0.007 0.000 1.215 206 P CA -0.660 62.439 63.100 -0.002 0.000 0.780 206 P CB 0.368 32.070 31.700 0.004 0.000 0.898 207 L N 2.004 123.221 121.223 -0.010 0.000 2.540 207 L HA 0.323 4.663 4.340 -0.001 0.000 0.276 207 L C 0.747 177.609 176.870 -0.013 0.000 1.212 207 L CA 0.852 55.681 54.840 -0.019 0.000 0.893 207 L CB -0.500 41.548 42.059 -0.019 0.000 1.138 207 L HN 0.481 nan 8.230 nan 0.000 0.491 208 G N 3.841 112.628 108.800 -0.021 0.000 2.537 208 G HA2 0.441 4.401 3.960 -0.001 0.000 0.297 208 G HA3 0.441 4.401 3.960 -0.001 0.000 0.297 208 G C -1.012 173.878 174.900 -0.017 0.000 1.310 208 G CA -0.596 44.497 45.100 -0.011 0.000 1.027 208 G HN 0.702 nan 8.290 nan 0.000 0.505 209 E N -0.836 119.362 120.200 -0.003 0.000 2.183 209 E HA 0.307 4.657 4.350 -0.001 0.000 0.271 209 E C -0.951 175.634 176.600 -0.025 0.000 0.919 209 E CA -0.778 55.620 56.400 -0.003 0.000 0.781 209 E CB 2.553 32.278 29.700 0.042 0.000 1.140 209 E HN 0.241 nan 8.360 nan 0.000 0.402 210 L N 3.586 124.749 121.223 -0.099 0.000 2.416 210 L HA 0.061 4.400 4.340 -0.001 0.000 0.272 210 L C -0.329 176.541 176.870 -0.000 0.000 1.161 210 L CA 0.362 55.071 54.840 -0.219 0.000 0.845 210 L CB -0.126 41.630 42.059 -0.506 0.000 1.119 210 L HN 0.708 nan 8.230 nan 0.000 0.464 211 W N 4.169 125.506 121.300 0.062 0.000 4.849 211 W HA -0.283 4.377 4.660 -0.000 0.000 0.358 211 W C 0.422 176.973 176.519 0.053 0.000 1.331 211 W CA 0.987 58.370 57.345 0.064 0.000 0.844 211 W CB -1.820 27.671 29.460 0.052 0.000 2.434 211 W HN 0.731 nan 8.180 nan 0.000 1.458 212 K N 0.000 120.533 120.400 0.222 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.377 56.287 0.150 0.000 0.838 212 K CB 0.000 32.577 32.500 0.129 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543