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 1l6r_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIRLAAIDV DGNLTDRDRL ISTKAIESIR SAEKKGLTVS LLSGNVIPVV DATA SEQUENCE YALKIFLGIN GPVFGENGGI MFDNDGSIKK FFSNEGTNKF LEEMSKRTSM DATA SEQUENCE RSILTNRWRE ASTGFDIDPE DVDYVRKEAE SRGFVIFYSG YSWHLMNRGE DATA SEQUENCE DKAFAVNKLK EMYSLEYDEI LVIGDSNNDM PMFQLPVRKA CPANATDNIK DATA SEQUENCE AVSDFVSDYS YGEEIGQIFK HFELM 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.321 175.328 -0.012 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 1 M N 1.871 121.419 119.600 -0.087 0.000 2.264 1 M HA 0.384 4.874 4.480 0.016 0.000 0.352 1 M C -0.090 176.188 176.300 -0.037 0.000 1.173 1 M CA -0.513 54.745 55.300 -0.070 0.000 1.075 1 M CB 1.109 33.634 32.600 -0.125 0.000 1.621 1 M HN 0.281 nan 8.290 nan 0.000 0.457 2 I N 3.041 123.572 120.570 -0.065 0.000 2.587 2 I HA -0.007 4.173 4.170 0.016 0.000 0.284 2 I C 1.068 177.124 176.117 -0.102 0.000 1.134 2 I CA 0.503 61.739 61.300 -0.106 0.000 1.410 2 I CB 0.325 38.215 38.000 -0.183 0.000 1.392 2 I HN 0.757 nan 8.210 nan 0.000 0.545 3 R N 5.113 125.556 120.500 -0.095 0.000 2.344 3 R HA 0.410 4.760 4.340 0.016 0.000 0.209 3 R C -0.274 175.932 176.300 -0.157 0.000 0.886 3 R CA -0.031 56.007 56.100 -0.104 0.000 1.040 3 R CB 0.757 31.020 30.300 -0.062 0.000 1.114 3 R HN 0.513 nan 8.270 nan 0.000 0.547 4 L N 0.062 121.185 121.223 -0.166 0.000 2.445 4 L HA 0.696 5.046 4.340 0.016 0.000 0.262 4 L C -1.923 174.866 176.870 -0.134 0.000 0.974 4 L CA -0.817 53.904 54.840 -0.197 0.000 0.822 4 L CB 2.127 44.016 42.059 -0.283 0.000 1.339 4 L HN -0.065 nan 8.230 nan 0.000 0.409 5 A N 3.680 126.446 122.820 -0.089 0.000 2.330 5 A HA 0.893 5.223 4.320 0.016 0.000 0.313 5 A C -0.804 176.798 177.584 0.031 0.000 1.124 5 A CA -0.175 51.860 52.037 -0.003 0.000 0.774 5 A CB 1.531 20.601 19.000 0.118 0.000 1.198 5 A HN 0.898 nan 8.150 nan 0.000 0.465 6 A N 3.116 125.951 122.820 0.024 0.000 2.271 6 A HA 0.732 5.062 4.320 0.016 0.000 0.317 6 A C -0.531 177.095 177.584 0.070 0.000 1.245 6 A CA -0.312 51.754 52.037 0.048 0.000 0.857 6 A CB 0.066 19.070 19.000 0.007 0.000 1.175 6 A HN 0.742 nan 8.150 nan 0.000 0.512 7 I N 1.781 122.413 120.570 0.103 0.000 2.465 7 I HA 0.231 4.411 4.170 0.016 0.000 0.291 7 I C -0.672 175.507 176.117 0.104 0.000 1.014 7 I CA -0.828 60.535 61.300 0.107 0.000 1.093 7 I CB 2.122 40.191 38.000 0.114 0.000 1.267 7 I HN 0.636 nan 8.210 nan 0.000 0.431 8 D N 5.451 125.908 120.400 0.096 0.000 2.346 8 D HA 0.103 4.753 4.640 0.016 0.000 0.260 8 D C 0.794 177.141 176.300 0.078 0.000 1.252 8 D CA 0.019 54.068 54.000 0.082 0.000 0.895 8 D CB 1.392 42.233 40.800 0.069 0.000 1.097 8 D HN 0.267 nan 8.370 nan 0.000 0.489 9 V N 3.944 123.911 119.914 0.090 0.000 2.233 9 V HA -0.291 3.839 4.120 0.016 0.000 0.247 9 V C 2.056 178.199 176.094 0.082 0.000 1.050 9 V CA 2.448 64.803 62.300 0.092 0.000 1.010 9 V CB -0.757 31.131 31.823 0.108 0.000 0.637 9 V HN 0.774 nan 8.190 nan 0.000 0.444 10 D N 0.561 121.010 120.400 0.081 0.000 2.144 10 D HA -0.071 4.578 4.640 0.016 0.000 0.200 10 D C 2.015 178.343 176.300 0.046 0.000 0.978 10 D CA 1.523 55.565 54.000 0.069 0.000 0.833 10 D CB -0.783 40.053 40.800 0.061 0.000 0.961 10 D HN 0.361 nan 8.370 nan 0.000 0.470 11 G N -0.727 108.093 108.800 0.032 0.000 2.448 11 G HA2 -0.154 3.816 3.960 0.016 0.000 0.218 11 G HA3 -0.154 3.816 3.960 0.016 0.000 0.218 11 G C 1.498 176.396 174.900 -0.003 0.000 1.135 11 G CA 0.413 45.516 45.100 0.005 0.000 0.784 11 G HN 0.284 nan 8.290 nan 0.000 0.543 12 N N -0.678 118.035 118.700 0.022 0.000 2.168 12 N HA 0.168 4.917 4.740 0.016 0.000 0.216 12 N C 1.170 176.699 175.510 0.031 0.000 1.259 12 N CA -0.042 53.017 53.050 0.015 0.000 0.902 12 N CB 0.809 39.309 38.487 0.023 0.000 1.079 12 N HN 0.214 nan 8.380 nan 0.000 0.507 13 L N 1.140 122.394 121.223 0.052 0.000 2.728 13 L HA 0.202 4.552 4.340 0.016 0.000 0.238 13 L C 0.401 177.316 176.870 0.075 0.000 1.143 13 L CA 0.191 55.065 54.840 0.057 0.000 0.937 13 L CB 0.292 42.388 42.059 0.062 0.000 1.225 13 L HN 0.028 nan 8.230 nan 0.000 0.507 14 T N -3.974 110.638 114.554 0.097 0.000 2.924 14 T HA 0.512 4.872 4.350 0.016 0.000 0.291 14 T C -0.468 174.342 174.700 0.183 0.000 1.045 14 T CA -0.888 61.280 62.100 0.112 0.000 1.015 14 T CB 2.528 71.455 68.868 0.098 0.000 1.103 14 T HN 0.054 nan 8.240 nan 0.000 0.496 15 D N 0.377 120.843 120.400 0.110 0.000 2.511 15 D HA 0.310 4.960 4.640 0.016 0.000 0.276 15 D C 1.309 177.541 176.300 -0.114 0.000 1.220 15 D CA -1.001 53.013 54.000 0.024 0.000 1.077 15 D CB 0.524 41.275 40.800 -0.083 0.000 1.126 15 D HN 0.543 nan 8.370 nan 0.000 0.583 16 R N -0.966 119.196 120.500 -0.563 0.000 2.159 16 R HA -0.065 4.284 4.340 0.016 0.000 0.237 16 R C 0.268 176.476 176.300 -0.154 0.000 1.131 16 R CA 1.364 57.190 56.100 -0.457 0.000 0.982 16 R CB -0.172 29.804 30.300 -0.541 0.000 0.868 16 R HN 0.474 nan 8.270 nan 0.000 0.453 17 D N -0.142 120.189 120.400 -0.116 0.000 2.388 17 D HA 0.101 4.750 4.640 0.016 0.000 0.221 17 D C 0.023 176.315 176.300 -0.014 0.000 1.133 17 D CA -0.006 53.962 54.000 -0.053 0.000 0.831 17 D CB 0.462 41.234 40.800 -0.045 0.000 0.962 17 D HN 0.107 nan 8.370 nan 0.000 0.502 18 R N -0.370 120.126 120.500 -0.006 0.000 3.951 18 R HA -0.157 4.193 4.340 0.016 0.000 0.352 18 R C -0.025 176.313 176.300 0.065 0.000 1.178 18 R CA 0.426 56.539 56.100 0.022 0.000 0.949 18 R CB -2.072 28.209 30.300 -0.032 0.000 1.452 18 R HN 0.264 nan 8.270 nan 0.000 0.540 19 L N 0.959 122.206 121.223 0.041 0.000 2.375 19 L HA 0.344 4.694 4.340 0.016 0.000 0.271 19 L C 0.962 177.860 176.870 0.046 0.000 1.107 19 L CA -0.880 53.985 54.840 0.042 0.000 0.806 19 L CB 0.496 42.564 42.059 0.015 0.000 1.146 19 L HN -0.057 nan 8.230 nan 0.000 0.447 20 I N 1.439 122.036 120.570 0.045 0.000 2.648 20 I HA -0.062 4.118 4.170 0.016 0.000 0.284 20 I C 0.706 176.844 176.117 0.036 0.000 1.153 20 I CA 0.804 62.132 61.300 0.046 0.000 1.426 20 I CB 1.251 39.276 38.000 0.040 0.000 1.381 20 I HN 0.583 nan 8.210 nan 0.000 0.571 21 S N 4.451 120.177 115.700 0.043 0.000 2.455 21 S HA 0.109 4.589 4.470 0.016 0.000 0.278 21 S C 1.432 176.047 174.600 0.025 0.000 1.216 21 S CA 0.050 58.271 58.200 0.034 0.000 1.055 21 S CB 0.351 63.577 63.200 0.044 0.000 0.939 21 S HN 0.834 nan 8.310 nan 0.000 0.494 22 T N 3.466 118.029 114.554 0.016 0.000 2.867 22 T HA -0.039 4.321 4.350 0.016 0.000 0.268 22 T C 1.513 176.221 174.700 0.013 0.000 1.057 22 T CA 0.836 62.945 62.100 0.015 0.000 1.136 22 T CB -0.251 68.622 68.868 0.008 0.000 0.874 22 T HN 0.691 nan 8.240 nan 0.000 0.466 23 K N 1.352 121.755 120.400 0.004 0.000 2.097 23 K HA 0.151 4.481 4.320 0.016 0.000 0.206 23 K C 2.796 179.395 176.600 -0.002 0.000 1.049 23 K CA 1.155 57.438 56.287 -0.007 0.000 0.933 23 K CB -0.426 32.056 32.500 -0.030 0.000 0.717 23 K HN 0.455 nan 8.250 nan 0.000 0.442 24 A N 1.449 124.269 122.820 0.000 0.000 1.930 24 A HA -0.129 4.200 4.320 0.016 0.000 0.217 24 A C 2.093 179.700 177.584 0.038 0.000 1.175 24 A CA 1.169 53.205 52.037 -0.002 0.000 0.627 24 A CB -0.533 18.467 19.000 0.001 0.000 0.815 24 A HN 0.160 nan 8.150 nan 0.000 0.443 25 I N -0.267 120.329 120.570 0.043 0.000 2.179 25 I HA -0.230 3.950 4.170 0.016 0.000 0.242 25 I C 2.406 178.563 176.117 0.067 0.000 1.088 25 I CA 1.357 62.692 61.300 0.058 0.000 1.357 25 I CB -0.337 37.690 38.000 0.046 0.000 1.051 25 I HN 0.293 nan 8.210 nan 0.000 0.409 26 E N 0.530 120.761 120.200 0.052 0.000 2.150 26 E HA -0.130 4.230 4.350 0.016 0.000 0.193 26 E C 2.369 179.020 176.600 0.085 0.000 0.985 26 E CA 1.079 57.512 56.400 0.055 0.000 0.814 26 E CB -0.238 29.483 29.700 0.036 0.000 0.752 26 E HN 0.389 nan 8.360 nan 0.000 0.466 27 S N 0.995 116.756 115.700 0.101 0.000 2.368 27 S HA -0.074 4.405 4.470 0.016 0.000 0.225 27 S C 2.142 176.942 174.600 0.333 0.000 1.030 27 S CA 0.680 58.993 58.200 0.189 0.000 0.999 27 S CB -0.166 63.100 63.200 0.109 0.000 0.844 27 S HN 0.198 nan 8.310 nan 0.000 0.459 28 I N 1.244 121.991 120.570 0.294 0.000 2.179 28 I HA -0.212 3.968 4.170 0.016 0.000 0.242 28 I C 2.659 178.865 176.117 0.149 0.000 1.088 28 I CA 1.261 62.753 61.300 0.319 0.000 1.357 28 I CB -0.257 37.876 38.000 0.221 0.000 1.051 28 I HN 0.185 nan 8.210 nan 0.000 0.409 29 R N 0.083 120.646 120.500 0.104 0.000 2.096 29 R HA -0.114 4.236 4.340 0.016 0.000 0.235 29 R C 2.495 178.818 176.300 0.039 0.000 1.127 29 R CA 1.590 57.724 56.100 0.057 0.000 0.968 29 R CB -0.361 29.967 30.300 0.048 0.000 0.861 29 R HN 0.269 nan 8.270 nan 0.000 0.440 30 S N 0.751 116.486 115.700 0.057 0.000 2.356 30 S HA -0.143 4.337 4.470 0.016 0.000 0.223 30 S C 2.107 176.704 174.600 -0.005 0.000 1.032 30 S CA 1.295 59.516 58.200 0.036 0.000 1.005 30 S CB -0.205 63.032 63.200 0.062 0.000 0.867 30 S HN 0.489 nan 8.310 nan 0.000 0.449 31 A N 1.528 124.329 122.820 -0.031 0.000 1.902 31 A HA -0.145 4.185 4.320 0.016 0.000 0.217 31 A C 1.983 179.465 177.584 -0.169 0.000 1.181 31 A CA 1.462 53.378 52.037 -0.202 0.000 0.623 31 A CB -0.550 18.078 19.000 -0.619 0.000 0.818 31 A HN 0.559 nan 8.150 nan 0.000 0.443 32 E N -0.152 119.987 120.200 -0.102 0.000 2.110 32 E HA -0.178 4.182 4.350 0.016 0.000 0.193 32 E C 1.962 178.532 176.600 -0.049 0.000 0.988 32 E CA 1.194 57.551 56.400 -0.070 0.000 0.804 32 E CB -0.155 29.529 29.700 -0.026 0.000 0.745 32 E HN 0.549 nan 8.360 nan 0.000 0.458 33 K N 0.671 121.051 120.400 -0.033 0.000 2.147 33 K HA -0.127 4.202 4.320 0.016 0.000 0.205 33 K C 1.596 178.176 176.600 -0.033 0.000 1.049 33 K CA 0.889 57.162 56.287 -0.023 0.000 0.936 33 K CB 0.058 32.551 32.500 -0.012 0.000 0.722 33 K HN -0.135 nan 8.250 nan 0.000 0.446 34 K N -0.762 119.607 120.400 -0.051 0.000 2.487 34 K HA 0.049 4.379 4.320 0.016 0.000 0.192 34 K C 0.842 177.403 176.600 -0.065 0.000 1.027 34 K CA 0.589 56.843 56.287 -0.056 0.000 1.054 34 K CB 0.613 33.074 32.500 -0.065 0.000 0.824 34 K HN 0.356 nan 8.250 nan 0.000 0.510 35 G N -0.011 108.749 108.800 -0.068 0.000 2.192 35 G HA2 -0.212 3.757 3.960 0.016 0.000 0.193 35 G HA3 -0.212 3.757 3.960 0.016 0.000 0.193 35 G C -0.371 174.475 174.900 -0.090 0.000 0.999 35 G CA -0.210 44.851 45.100 -0.065 0.000 0.659 35 G HN 0.191 nan 8.290 nan 0.000 0.503 36 L N 2.692 123.834 121.223 -0.135 0.000 2.380 36 L HA 0.699 5.049 4.340 0.016 0.000 0.273 36 L C 0.422 177.208 176.870 -0.141 0.000 1.138 36 L CA 0.334 55.068 54.840 -0.176 0.000 0.832 36 L CB 1.028 42.907 42.059 -0.301 0.000 1.124 36 L HN 0.089 nan 8.230 nan 0.000 0.454 37 T N 4.658 119.119 114.554 -0.155 0.000 2.767 37 T HA 0.539 4.899 4.350 0.016 0.000 0.288 37 T C -0.501 174.117 174.700 -0.135 0.000 0.963 37 T CA -0.348 61.660 62.100 -0.152 0.000 1.019 37 T CB 1.047 69.737 68.868 -0.297 0.000 0.923 37 T HN 0.392 nan 8.240 nan 0.000 0.468 38 V N 2.893 122.774 119.914 -0.055 0.000 2.555 38 V HA 0.693 4.822 4.120 0.016 0.000 0.302 38 V C 0.004 176.129 176.094 0.053 0.000 1.038 38 V CA -0.695 61.611 62.300 0.011 0.000 0.887 38 V CB 2.019 33.882 31.823 0.066 0.000 0.991 38 V HN 0.873 nan 8.190 nan 0.000 0.434 39 S N 4.861 120.614 115.700 0.087 0.000 2.521 39 S HA 0.762 5.242 4.470 0.016 0.000 0.295 39 S C -1.047 173.666 174.600 0.188 0.000 1.098 39 S CA -0.604 57.696 58.200 0.165 0.000 0.999 39 S CB 0.981 64.314 63.200 0.221 0.000 1.034 39 S HN 0.563 nan 8.310 nan 0.000 0.483 40 L N 4.502 125.857 121.223 0.220 0.000 2.309 40 L HA 0.588 4.937 4.340 0.016 0.000 0.282 40 L C -0.895 176.138 176.870 0.272 0.000 1.036 40 L CA -0.997 53.964 54.840 0.202 0.000 0.806 40 L CB 1.338 43.495 42.059 0.163 0.000 1.220 40 L HN 0.411 nan 8.230 nan 0.000 0.429 41 L N 2.501 123.848 121.223 0.207 0.000 2.356 41 L HA 0.575 4.925 4.340 0.016 0.000 0.277 41 L C -0.175 176.787 176.870 0.154 0.000 0.996 41 L CA 0.073 55.033 54.840 0.200 0.000 0.822 41 L CB 1.489 43.605 42.059 0.096 0.000 1.256 41 L HN 0.650 nan 8.230 nan 0.000 0.413 42 S N 0.940 116.742 115.700 0.169 0.000 2.588 42 S HA 0.703 5.183 4.470 0.016 0.000 0.275 42 S C 0.616 175.272 174.600 0.092 0.000 1.130 42 S CA 0.134 58.408 58.200 0.124 0.000 0.855 42 S CB 1.925 65.210 63.200 0.142 0.000 1.116 42 S HN 0.793 nan 8.310 nan 0.000 0.472 43 G N 1.886 110.701 108.800 0.026 0.000 2.880 43 G HA2 0.093 4.063 3.960 0.016 0.000 0.209 43 G HA3 0.093 4.063 3.960 0.016 0.000 0.209 43 G C 0.590 175.569 174.900 0.132 0.000 1.157 43 G CA -0.138 44.898 45.100 -0.106 0.000 0.779 43 G HN 0.572 nan 8.290 nan 0.000 0.539 44 N N 0.465 119.265 118.700 0.166 0.000 2.347 44 N HA 0.194 4.943 4.740 0.016 0.000 0.253 44 N C 0.739 176.353 175.510 0.173 0.000 1.274 44 N CA -0.201 52.959 53.050 0.183 0.000 0.941 44 N CB 1.429 40.005 38.487 0.150 0.000 1.200 44 N HN 0.038 nan 8.380 nan 0.000 0.514 45 V N 0.182 120.201 119.914 0.175 0.000 3.051 45 V HA 0.111 4.240 4.120 0.016 0.000 0.306 45 V C 1.941 178.116 176.094 0.134 0.000 1.083 45 V CA -0.467 61.942 62.300 0.183 0.000 1.104 45 V CB 0.485 32.468 31.823 0.267 0.000 1.027 45 V HN 0.623 nan 8.190 nan 0.000 0.483 46 I N 3.799 124.449 120.570 0.134 0.000 2.264 46 I HA -0.004 4.176 4.170 0.016 0.000 0.248 46 I C -0.402 175.750 176.117 0.057 0.000 1.111 46 I CA 1.479 62.847 61.300 0.114 0.000 1.382 46 I CB -0.873 37.203 38.000 0.127 0.000 1.060 46 I HN 0.736 nan 8.210 nan 0.000 0.418 47 P HA -0.075 nan 4.420 nan 0.000 0.221 47 P C 2.039 179.322 177.300 -0.028 0.000 1.150 47 P CA 1.171 64.225 63.100 -0.076 0.000 0.800 47 P CB 0.020 31.542 31.700 -0.296 0.000 0.787 48 V N 0.307 120.191 119.914 -0.051 0.000 2.379 48 V HA -0.154 3.976 4.120 0.016 0.000 0.245 48 V C 2.758 178.865 176.094 0.021 0.000 1.044 48 V CA 1.617 63.899 62.300 -0.029 0.000 1.036 48 V CB -0.983 30.834 31.823 -0.011 0.000 0.664 48 V HN -0.060 nan 8.190 nan 0.000 0.453 49 V N -0.676 119.273 119.914 0.059 0.000 2.548 49 V HA -0.246 3.884 4.120 0.016 0.000 0.249 49 V C 2.208 178.314 176.094 0.020 0.000 1.055 49 V CA 2.005 64.347 62.300 0.071 0.000 1.065 49 V CB -1.017 30.882 31.823 0.126 0.000 0.681 49 V HN 0.668 nan 8.190 nan 0.000 0.462 50 Y N 2.109 122.311 120.300 -0.163 0.000 2.181 50 Y HA -0.157 4.402 4.550 0.016 0.000 0.288 50 Y C 2.410 178.154 175.900 -0.261 0.000 1.146 50 Y CA 1.335 59.203 58.100 -0.387 0.000 1.164 50 Y CB -0.637 37.501 38.460 -0.538 0.000 0.982 50 Y HN 0.126 nan 8.280 nan 0.000 0.515 51 A N 0.840 123.517 122.820 -0.238 0.000 1.908 51 A HA -0.175 4.154 4.320 0.016 0.000 0.218 51 A C 2.337 179.891 177.584 -0.049 0.000 1.181 51 A CA 1.990 53.934 52.037 -0.154 0.000 0.627 51 A CB -1.199 17.821 19.000 0.034 0.000 0.818 51 A HN 0.580 nan 8.150 nan 0.000 0.445 52 L N -0.788 120.414 121.223 -0.034 0.000 2.083 52 L HA -0.200 4.150 4.340 0.016 0.000 0.209 52 L C 2.639 179.485 176.870 -0.040 0.000 1.083 52 L CA 1.923 56.770 54.840 0.012 0.000 0.752 52 L CB -0.490 41.591 42.059 0.037 0.000 0.899 52 L HN 0.510 nan 8.230 nan 0.000 0.433 53 K N 1.294 121.619 120.400 -0.125 0.000 2.026 53 K HA -0.210 4.120 4.320 0.016 0.000 0.208 53 K C 2.135 178.606 176.600 -0.216 0.000 1.048 53 K CA 1.924 58.132 56.287 -0.132 0.000 0.929 53 K CB -0.171 32.246 32.500 -0.139 0.000 0.713 53 K HN 0.448 nan 8.250 nan 0.000 0.439 54 I N -2.510 117.793 120.570 -0.445 0.000 2.617 54 I HA -0.067 4.112 4.170 0.016 0.000 0.256 54 I C 1.365 177.192 176.117 -0.484 0.000 1.167 54 I CA 0.954 61.937 61.300 -0.529 0.000 1.469 54 I CB -0.249 37.244 38.000 -0.845 0.000 1.098 54 I HN -0.035 nan 8.210 nan 0.000 0.436 55 F N 1.309 121.147 119.950 -0.187 0.000 2.374 55 F HA 0.236 4.772 4.527 0.016 0.000 0.291 55 F C 2.168 177.926 175.800 -0.071 0.000 1.084 55 F CA 0.855 58.785 58.000 -0.116 0.000 1.413 55 F CB -0.258 38.674 39.000 -0.113 0.000 1.099 55 F HN -0.073 nan 8.300 nan 0.000 0.534 56 L N -0.857 120.428 121.223 0.103 0.000 2.240 56 L HA 0.189 4.539 4.340 0.016 0.000 0.211 56 L C 1.224 178.118 176.870 0.040 0.000 1.106 56 L CA 0.918 55.801 54.840 0.071 0.000 0.793 56 L CB -0.942 41.155 42.059 0.063 0.000 0.927 56 L HN 0.331 nan 8.230 nan 0.000 0.446 57 G N 1.500 110.302 108.800 0.003 0.000 2.467 57 G HA2 -0.173 3.796 3.960 0.016 0.000 0.242 57 G HA3 -0.173 3.796 3.960 0.016 0.000 0.242 57 G C -0.245 174.664 174.900 0.016 0.000 1.127 57 G CA -0.636 44.462 45.100 -0.004 0.000 0.924 57 G HN 0.055 nan 8.290 nan 0.000 0.499 58 I N 1.251 121.832 120.570 0.017 0.000 2.342 58 I HA 0.173 4.353 4.170 0.016 0.000 0.291 58 I C 1.476 177.624 176.117 0.053 0.000 1.010 58 I CA -0.437 60.890 61.300 0.045 0.000 1.308 58 I CB 0.819 38.855 38.000 0.060 0.000 1.400 58 I HN 0.584 nan 8.210 nan 0.000 0.488 59 N N 3.251 121.984 118.700 0.055 0.000 2.336 59 N HA 0.053 4.802 4.740 0.016 0.000 0.189 59 N C 0.687 176.260 175.510 0.105 0.000 1.113 59 N CA -0.177 52.912 53.050 0.066 0.000 0.858 59 N CB 0.568 39.081 38.487 0.043 0.000 0.970 59 N HN 0.637 nan 8.380 nan 0.000 0.471 60 G N 0.750 109.617 108.800 0.111 0.000 2.820 60 G HA2 0.521 4.491 3.960 0.016 0.000 0.291 60 G HA3 0.521 4.491 3.960 0.016 0.000 0.291 60 G C -2.927 172.084 174.900 0.184 0.000 1.323 60 G CA -1.551 43.648 45.100 0.165 0.000 1.055 60 G HN -0.055 nan 8.290 nan 0.000 0.520 61 P HA 0.323 nan 4.420 nan 0.000 0.272 61 P C -0.278 177.093 177.300 0.117 0.000 1.230 61 P CA -0.271 62.899 63.100 0.118 0.000 0.788 61 P CB 1.243 32.959 31.700 0.028 0.000 0.949 62 V N -1.267 118.688 119.914 0.068 0.000 2.823 62 V HA 0.681 4.811 4.120 0.016 0.000 0.312 62 V C -1.132 174.975 176.094 0.023 0.000 1.072 62 V CA -0.831 61.558 62.300 0.149 0.000 0.937 62 V CB 1.558 33.484 31.823 0.172 0.000 1.013 62 V HN 0.197 nan 8.190 nan 0.000 0.430 63 F N 1.834 121.910 119.950 0.210 0.000 2.508 63 F HA 0.917 5.453 4.527 0.016 0.000 0.325 63 F C 0.911 176.824 175.800 0.187 0.000 1.090 63 F CA 0.016 58.153 58.000 0.227 0.000 0.945 63 F CB 2.333 41.474 39.000 0.234 0.000 1.156 63 F HN 0.950 nan 8.300 nan 0.000 0.463 64 G N -0.132 108.887 108.800 0.365 0.000 2.667 64 G HA2 0.489 4.459 3.960 0.016 0.000 0.310 64 G HA3 0.489 4.459 3.960 0.016 0.000 0.310 64 G C -0.555 174.496 174.900 0.251 0.000 1.259 64 G CA -0.837 44.418 45.100 0.259 0.000 1.019 64 G HN 0.707 nan 8.290 nan 0.000 0.496 65 E N 0.372 120.682 120.200 0.182 0.000 2.328 65 E HA -0.247 4.113 4.350 0.016 0.000 0.233 65 E C 0.025 176.692 176.600 0.112 0.000 1.219 65 E CA 0.475 56.961 56.400 0.144 0.000 0.717 65 E CB -0.996 28.802 29.700 0.163 0.000 1.210 65 E HN 0.592 nan 8.360 nan 0.000 0.381 66 N N -2.151 116.600 118.700 0.086 0.000 2.708 66 N HA -0.280 4.470 4.740 0.016 0.000 0.251 66 N C 0.786 176.364 175.510 0.114 0.000 1.123 66 N CA 1.701 54.800 53.050 0.082 0.000 0.739 66 N CB -1.315 37.239 38.487 0.112 0.000 1.113 66 N HN 0.851 nan 8.380 nan 0.000 0.561 67 G N -2.211 106.724 108.800 0.226 0.000 2.211 67 G HA2 -0.181 3.789 3.960 0.016 0.000 0.201 67 G HA3 -0.181 3.789 3.960 0.016 0.000 0.201 67 G C 0.919 176.150 174.900 0.552 0.000 0.997 67 G CA 0.510 45.800 45.100 0.316 0.000 0.652 67 G HN 0.703 nan 8.290 nan 0.000 0.500 68 G N -0.273 108.760 108.800 0.388 0.000 2.572 68 G HA2 0.428 4.398 3.960 0.016 0.000 0.216 68 G HA3 0.428 4.398 3.960 0.016 0.000 0.216 68 G C 0.563 175.796 174.900 0.555 0.000 1.133 68 G CA 1.131 46.512 45.100 0.467 0.000 0.791 68 G HN 1.046 nan 8.290 nan 0.000 0.538 69 I N -0.706 120.160 120.570 0.495 0.000 2.722 69 I HA 0.674 4.854 4.170 0.016 0.000 0.295 69 I C -1.466 174.842 176.117 0.318 0.000 1.161 69 I CA -1.324 60.157 61.300 0.302 0.000 1.032 69 I CB 2.341 40.448 38.000 0.179 0.000 1.244 69 I HN -0.021 nan 8.210 nan 0.000 0.421 70 M N 7.095 126.771 119.600 0.126 0.000 2.446 70 M HA 0.451 4.941 4.480 0.016 0.000 0.294 70 M C -2.192 174.085 176.300 -0.039 0.000 1.158 70 M CA -0.678 54.570 55.300 -0.087 0.000 0.899 70 M CB 2.112 34.570 32.600 -0.237 0.000 1.687 70 M HN 0.608 nan 8.290 nan 0.000 0.455 71 F N 4.237 124.103 119.950 -0.139 0.000 2.388 71 F HA 0.435 4.972 4.527 0.016 0.000 0.358 71 F C -0.343 175.415 175.800 -0.069 0.000 1.122 71 F CA -0.220 57.741 58.000 -0.064 0.000 1.056 71 F CB 0.639 39.654 39.000 0.024 0.000 1.155 71 F HN 0.562 nan 8.300 nan 0.000 0.461 72 D N 3.104 123.222 120.400 -0.470 0.000 2.432 72 D HA 0.139 4.789 4.640 0.016 0.000 0.258 72 D C 0.589 176.732 176.300 -0.261 0.000 1.146 72 D CA -0.158 53.680 54.000 -0.270 0.000 1.015 72 D CB 1.115 41.779 40.800 -0.226 0.000 1.107 72 D HN 0.533 nan 8.370 nan 0.000 0.529 73 N N 0.463 119.115 118.700 -0.081 0.000 2.550 73 N HA -0.109 4.641 4.740 0.016 0.000 0.186 73 N C 0.448 175.921 175.510 -0.062 0.000 1.110 73 N CA 0.430 53.473 53.050 -0.011 0.000 0.912 73 N CB 0.071 38.579 38.487 0.034 0.000 0.968 73 N HN 0.449 nan 8.380 nan 0.000 0.448 74 D N -1.177 119.136 120.400 -0.144 0.000 2.342 74 D HA 0.127 4.776 4.640 0.016 0.000 0.221 74 D C 1.146 177.340 176.300 -0.177 0.000 1.101 74 D CA 0.109 54.034 54.000 -0.126 0.000 0.837 74 D CB -0.298 40.430 40.800 -0.119 0.000 0.938 74 D HN 0.109 nan 8.370 nan 0.000 0.508 75 G N 0.220 108.833 108.800 -0.311 0.000 2.162 75 G HA2 -0.275 3.695 3.960 0.016 0.000 0.260 75 G HA3 -0.275 3.695 3.960 0.016 0.000 0.260 75 G C 0.350 174.909 174.900 -0.567 0.000 0.976 75 G CA 0.544 45.413 45.100 -0.385 0.000 0.655 75 G HN 0.848 nan 8.290 nan 0.000 0.533 76 S N -0.801 114.553 115.700 -0.577 0.000 2.690 76 S HA 0.834 5.313 4.470 0.016 0.000 0.291 76 S C -0.089 174.225 174.600 -0.476 0.000 1.138 76 S CA -0.932 57.024 58.200 -0.406 0.000 1.013 76 S CB 2.415 65.469 63.200 -0.244 0.000 1.053 76 S HN 0.560 nan 8.310 nan 0.000 0.539 77 I N 1.145 121.562 120.570 -0.255 0.000 2.406 77 I HA 0.438 4.618 4.170 0.016 0.000 0.290 77 I C -0.331 175.685 176.117 -0.170 0.000 0.999 77 I CA -0.537 60.666 61.300 -0.162 0.000 1.124 77 I CB 1.812 39.783 38.000 -0.048 0.000 1.289 77 I HN 0.591 nan 8.210 nan 0.000 0.441 78 K N 6.722 126.994 120.400 -0.214 0.000 2.397 78 K HA 0.466 4.795 4.320 0.016 0.000 0.253 78 K C -1.036 175.211 176.600 -0.589 0.000 0.932 78 K CA -0.936 55.131 56.287 -0.367 0.000 0.795 78 K CB 2.649 34.935 32.500 -0.358 0.000 1.159 78 K HN 0.511 nan 8.250 nan 0.000 0.424 79 K N 1.487 121.559 120.400 -0.546 0.000 2.203 79 K HA 0.403 4.733 4.320 0.016 0.000 0.251 79 K C -0.635 175.593 176.600 -0.619 0.000 0.944 79 K CA -0.665 55.355 56.287 -0.445 0.000 0.829 79 K CB 0.856 33.288 32.500 -0.114 0.000 1.125 79 K HN 0.335 nan 8.250 nan 0.000 0.430 80 F N 0.519 120.550 119.950 0.136 0.000 2.706 80 F HA 0.387 4.923 4.527 0.016 0.000 0.308 80 F C -0.482 175.000 175.800 -0.530 0.000 1.095 80 F CA -0.512 57.429 58.000 -0.097 0.000 1.244 80 F CB 0.407 39.437 39.000 0.050 0.000 1.063 80 F HN 0.334 nan 8.300 nan 0.000 0.582 81 F N -1.504 118.499 119.950 0.089 0.000 2.643 81 F HA 0.537 5.073 4.527 0.016 0.000 0.314 81 F C 0.114 175.935 175.800 0.035 0.000 1.096 81 F CA -1.456 56.572 58.000 0.047 0.000 0.953 81 F CB 1.367 40.376 39.000 0.014 0.000 1.345 81 F HN -0.410 nan 8.300 nan 0.000 0.468 82 S N 0.331 116.172 115.700 0.235 0.000 2.621 82 S HA 0.403 4.883 4.470 0.016 0.000 0.302 82 S C 0.024 174.692 174.600 0.112 0.000 1.093 82 S CA -0.668 57.614 58.200 0.136 0.000 1.017 82 S CB 0.943 64.203 63.200 0.101 0.000 1.077 82 S HN 0.721 nan 8.310 nan 0.000 0.517 83 N N 1.666 120.406 118.700 0.067 0.000 2.203 83 N HA 0.137 4.887 4.740 0.016 0.000 0.207 83 N C 0.523 176.042 175.510 0.015 0.000 1.130 83 N CA -0.007 53.056 53.050 0.023 0.000 0.861 83 N CB -0.041 38.459 38.487 0.022 0.000 1.005 83 N HN 0.583 nan 8.380 nan 0.000 0.507 84 E N 0.806 121.033 120.200 0.045 0.000 2.051 84 E HA -0.000 4.360 4.350 0.016 0.000 0.192 84 E C 1.946 178.585 176.600 0.065 0.000 0.991 84 E CA 1.748 58.178 56.400 0.050 0.000 0.799 84 E CB -0.563 29.174 29.700 0.061 0.000 0.748 84 E HN 0.545 nan 8.360 nan 0.000 0.449 85 G N 0.104 108.967 108.800 0.104 0.000 2.404 85 G HA2 -0.270 3.700 3.960 0.016 0.000 0.215 85 G HA3 -0.270 3.700 3.960 0.016 0.000 0.215 85 G C 1.775 176.693 174.900 0.030 0.000 1.174 85 G CA 1.525 46.746 45.100 0.202 0.000 0.780 85 G HN 0.435 nan 8.290 nan 0.000 0.537 86 T N -0.407 113.972 114.554 -0.291 0.000 2.788 86 T HA -0.119 4.241 4.350 0.016 0.000 0.268 86 T C 2.161 176.768 174.700 -0.155 0.000 1.044 86 T CA 1.453 63.235 62.100 -0.531 0.000 1.139 86 T CB -0.306 68.230 68.868 -0.554 0.000 0.867 86 T HN 0.143 nan 8.240 nan 0.000 0.454 87 N N 1.503 120.164 118.700 -0.065 0.000 2.120 87 N HA -0.025 4.724 4.740 0.016 0.000 0.188 87 N C 1.751 177.269 175.510 0.012 0.000 1.024 87 N CA 1.263 54.303 53.050 -0.017 0.000 0.852 87 N CB -0.369 38.115 38.487 -0.007 0.000 1.003 87 N HN 0.614 nan 8.380 nan 0.000 0.424 88 K N -0.179 120.248 120.400 0.044 0.000 2.057 88 K HA -0.138 4.192 4.320 0.016 0.000 0.207 88 K C 2.029 178.673 176.600 0.073 0.000 1.049 88 K CA 0.910 57.233 56.287 0.060 0.000 0.931 88 K CB -0.320 32.237 32.500 0.094 0.000 0.714 88 K HN 0.103 nan 8.250 nan 0.000 0.440 89 F N 1.612 121.548 119.950 -0.023 0.000 2.095 89 F HA -0.245 4.289 4.527 0.011 0.000 0.298 89 F C 1.951 177.691 175.800 -0.099 0.000 1.104 89 F CA 1.399 59.386 58.000 -0.023 0.000 1.232 89 F CB -0.354 38.645 39.000 -0.001 0.000 0.987 89 F HN 0.099 nan 8.300 nan 0.000 0.475 90 L N 0.900 122.152 121.223 0.049 0.000 2.046 90 L HA -0.192 4.157 4.340 0.016 0.000 0.208 90 L C 2.338 179.131 176.870 -0.129 0.000 1.077 90 L CA 2.320 57.110 54.840 -0.084 0.000 0.747 90 L CB -1.249 40.782 42.059 -0.045 0.000 0.896 90 L HN 0.402 nan 8.230 nan 0.000 0.432 91 E N -0.490 119.661 120.200 -0.082 0.000 2.058 91 E HA -0.277 4.083 4.350 0.016 0.000 0.194 91 E C 1.928 178.463 176.600 -0.109 0.000 0.997 91 E CA 1.851 58.206 56.400 -0.075 0.000 0.801 91 E CB -0.103 29.571 29.700 -0.043 0.000 0.746 91 E HN 0.720 nan 8.360 nan 0.000 0.450 92 E N -0.153 119.956 120.200 -0.151 0.000 2.046 92 E HA -0.185 4.175 4.350 0.016 0.000 0.190 92 E C 2.041 178.506 176.600 -0.226 0.000 0.982 92 E CA 1.128 57.423 56.400 -0.175 0.000 0.800 92 E CB -0.152 29.432 29.700 -0.193 0.000 0.756 92 E HN 0.209 nan 8.360 nan 0.000 0.449 93 M N 1.304 120.682 119.600 -0.371 0.000 2.213 93 M HA -0.119 4.371 4.480 0.016 0.000 0.263 93 M C 2.163 178.348 176.300 -0.190 0.000 1.062 93 M CA 1.430 56.519 55.300 -0.351 0.000 1.105 93 M CB -0.222 32.028 32.600 -0.584 0.000 1.385 93 M HN 0.050 nan 8.290 nan 0.000 0.417 94 S N -1.128 114.475 115.700 -0.162 0.000 2.507 94 S HA -0.108 4.372 4.470 0.016 0.000 0.235 94 S C 1.740 176.295 174.600 -0.075 0.000 0.988 94 S CA 0.847 58.987 58.200 -0.099 0.000 0.944 94 S CB -0.583 62.570 63.200 -0.077 0.000 0.762 94 S HN 0.574 nan 8.310 nan 0.000 0.526 95 K N 1.249 121.599 120.400 -0.083 0.000 2.305 95 K HA 0.089 4.419 4.320 0.016 0.000 0.199 95 K C 1.902 178.468 176.600 -0.057 0.000 1.047 95 K CA 0.824 57.073 56.287 -0.063 0.000 0.976 95 K CB 0.024 32.486 32.500 -0.062 0.000 0.765 95 K HN 0.586 nan 8.250 nan 0.000 0.474 96 R N 0.096 120.559 120.500 -0.062 0.000 2.566 96 R HA 0.113 4.463 4.340 0.016 0.000 0.388 96 R C -0.020 176.246 176.300 -0.057 0.000 0.989 96 R CA -0.066 55.999 56.100 -0.057 0.000 1.164 96 R CB 0.465 30.732 30.300 -0.055 0.000 1.459 96 R HN -0.002 nan 8.270 nan 0.000 0.553 97 T N -2.756 111.770 114.554 -0.047 0.000 2.681 97 T HA 0.206 4.565 4.350 0.016 0.000 0.296 97 T C 0.643 175.324 174.700 -0.031 0.000 1.157 97 T CA -0.134 61.946 62.100 -0.033 0.000 1.025 97 T CB 1.522 70.392 68.868 0.003 0.000 1.441 97 T HN -0.005 nan 8.240 nan 0.000 0.504 98 S N -0.106 115.583 115.700 -0.018 0.000 2.593 98 S HA 0.188 4.667 4.470 0.016 0.000 0.217 98 S C 0.897 175.500 174.600 0.006 0.000 0.966 98 S CA -0.495 57.702 58.200 -0.004 0.000 0.914 98 S CB -0.794 62.411 63.200 0.007 0.000 0.776 98 S HN 0.733 nan 8.310 nan 0.000 0.523 99 M N 3.405 122.992 119.600 -0.022 0.000 2.260 99 M HA 0.112 4.601 4.480 0.016 0.000 0.348 99 M C -0.047 176.252 176.300 -0.003 0.000 1.342 99 M CA 0.366 55.649 55.300 -0.030 0.000 1.040 99 M CB 0.230 32.718 32.600 -0.186 0.000 1.810 99 M HN 0.463 nan 8.290 nan 0.000 0.453 100 R N 2.874 123.422 120.500 0.081 0.000 2.707 100 R HA 0.526 4.875 4.340 0.016 0.000 0.272 100 R C -1.025 175.339 176.300 0.106 0.000 1.011 100 R CA -1.013 55.124 56.100 0.063 0.000 0.893 100 R CB 1.250 31.582 30.300 0.053 0.000 1.233 100 R HN 0.586 nan 8.270 nan 0.000 0.464 101 S N 1.069 116.802 115.700 0.055 0.000 2.589 101 S HA 0.435 4.915 4.470 0.016 0.000 0.265 101 S C 0.476 175.100 174.600 0.041 0.000 1.342 101 S CA -0.737 57.492 58.200 0.048 0.000 1.005 101 S CB 0.230 63.431 63.200 0.003 0.000 0.909 101 S HN 0.498 nan 8.310 nan 0.000 0.555 102 I N 1.832 122.414 120.570 0.021 0.000 2.892 102 I HA 0.422 4.602 4.170 0.016 0.000 0.306 102 I C 1.051 177.136 176.117 -0.053 0.000 1.078 102 I CA -0.997 60.304 61.300 0.001 0.000 1.032 102 I CB 1.466 39.474 38.000 0.014 0.000 1.229 102 I HN 0.713 nan 8.210 nan 0.000 0.435 103 L N 2.498 123.679 121.223 -0.071 0.000 2.043 103 L HA -0.183 4.166 4.340 0.016 0.000 0.212 103 L C 2.502 179.211 176.870 -0.267 0.000 1.075 103 L CA 2.725 57.469 54.840 -0.159 0.000 0.752 103 L CB -0.186 41.797 42.059 -0.126 0.000 0.891 103 L HN 1.022 nan 8.230 nan 0.000 0.432 104 T N -3.482 110.990 114.554 -0.136 0.000 3.025 104 T HA -0.113 4.247 4.350 0.016 0.000 0.270 104 T C 1.564 176.220 174.700 -0.074 0.000 1.126 104 T CA 1.026 63.091 62.100 -0.059 0.000 1.105 104 T CB -0.708 68.254 68.868 0.157 0.000 0.884 104 T HN 0.356 nan 8.240 nan 0.000 0.522 105 N N 2.295 120.932 118.700 -0.104 0.000 2.443 105 N HA -0.082 4.667 4.740 0.016 0.000 0.184 105 N C 1.953 177.383 175.510 -0.133 0.000 1.037 105 N CA 1.042 54.053 53.050 -0.066 0.000 0.896 105 N CB -0.399 38.060 38.487 -0.047 0.000 0.959 105 N HN 0.775 nan 8.380 nan 0.000 0.442 106 R N -0.782 119.514 120.500 -0.340 0.000 2.241 106 R HA -0.046 4.304 4.340 0.016 0.000 0.224 106 R C 0.582 176.670 176.300 -0.353 0.000 1.101 106 R CA 0.871 56.708 56.100 -0.439 0.000 0.995 106 R CB -0.283 29.589 30.300 -0.714 0.000 0.870 106 R HN 0.244 nan 8.270 nan 0.000 0.463 107 W N 1.302 122.612 121.300 0.017 0.000 3.005 107 W HA 0.374 5.044 4.660 0.017 0.000 0.374 107 W C 0.090 176.627 176.519 0.031 0.000 1.076 107 W CA -0.917 56.441 57.345 0.021 0.000 1.794 107 W CB 0.056 29.529 29.460 0.022 0.000 1.113 107 W HN -0.060 nan 8.180 nan 0.000 0.584 108 R N 1.108 121.715 120.500 0.179 0.000 2.500 108 R HA 0.243 4.593 4.340 0.016 0.000 0.275 108 R C 0.715 177.078 176.300 0.105 0.000 1.051 108 R CA 0.256 56.439 56.100 0.140 0.000 1.088 108 R CB 1.140 31.501 30.300 0.101 0.000 1.063 108 R HN 0.099 nan 8.270 nan 0.000 0.511 109 E N 0.190 120.451 120.200 0.102 0.000 2.603 109 E HA 0.114 4.474 4.350 0.016 0.000 0.218 109 E C 0.202 176.852 176.600 0.083 0.000 0.878 109 E CA 0.143 56.592 56.400 0.080 0.000 1.348 109 E CB 1.329 31.073 29.700 0.073 0.000 1.318 109 E HN 0.617 nan 8.360 nan 0.000 0.673 110 A N 0.991 123.873 122.820 0.103 0.000 2.551 110 A HA 0.366 4.695 4.320 0.016 0.000 0.252 110 A C 0.449 178.085 177.584 0.087 0.000 1.199 110 A CA 0.285 52.400 52.037 0.131 0.000 0.972 110 A CB 0.503 19.619 19.000 0.194 0.000 1.153 110 A HN 0.133 nan 8.150 nan 0.000 0.559 111 S N -2.095 113.634 115.700 0.049 0.000 2.669 111 S HA 0.631 5.110 4.470 0.016 0.000 0.266 111 S C -0.938 173.665 174.600 0.005 0.000 1.149 111 S CA -0.325 57.872 58.200 -0.005 0.000 0.842 111 S CB 1.055 64.264 63.200 0.014 0.000 1.160 111 S HN 0.225 nan 8.310 nan 0.000 0.487 112 T N 0.838 115.388 114.554 -0.007 0.000 2.928 112 T HA 0.745 5.105 4.350 0.016 0.000 0.296 112 T C 0.210 174.968 174.700 0.096 0.000 1.000 112 T CA -0.245 61.873 62.100 0.029 0.000 0.989 112 T CB 1.347 70.208 68.868 -0.013 0.000 1.005 112 T HN 1.106 nan 8.240 nan 0.000 0.442 113 G N 1.886 110.723 108.800 0.062 0.000 2.476 113 G HA2 0.777 4.747 3.960 0.016 0.000 0.286 113 G HA3 0.777 4.747 3.960 0.016 0.000 0.286 113 G C -0.958 174.033 174.900 0.151 0.000 1.177 113 G CA -0.661 44.414 45.100 -0.042 0.000 0.870 113 G HN 0.714 nan 8.290 nan 0.000 0.528 114 F N -1.437 118.466 119.950 -0.078 0.000 2.741 114 F HA 0.612 5.151 4.527 0.019 0.000 0.311 114 F C -1.651 174.209 175.800 0.099 0.000 1.149 114 F CA -1.517 56.483 58.000 0.001 0.000 0.930 114 F CB 1.207 40.201 39.000 -0.009 0.000 1.312 114 F HN 0.329 nan 8.300 nan 0.000 0.450 115 D N 1.558 122.124 120.400 0.277 0.000 2.299 115 D HA 0.756 5.406 4.640 0.016 0.000 0.243 115 D C -1.094 175.369 176.300 0.271 0.000 0.982 115 D CA -0.139 54.002 54.000 0.235 0.000 0.924 115 D CB 2.716 43.622 40.800 0.177 0.000 1.238 115 D HN 0.867 nan 8.370 nan 0.000 0.484 116 I N 0.272 120.937 120.570 0.157 0.000 2.828 116 I HA 0.117 4.296 4.170 0.016 0.000 0.295 116 I C -1.526 174.617 176.117 0.042 0.000 1.459 116 I CA -0.729 60.608 61.300 0.061 0.000 1.015 116 I CB 2.173 40.148 38.000 -0.042 0.000 1.345 116 I HN 0.064 nan 8.210 nan 0.000 0.449 117 D N 7.881 128.299 120.400 0.031 0.000 2.382 117 D HA 0.195 4.845 4.640 0.016 0.000 0.245 117 D C -1.826 174.492 176.300 0.029 0.000 1.120 117 D CA -1.523 52.502 54.000 0.040 0.000 0.890 117 D CB 1.247 42.063 40.800 0.026 0.000 1.201 117 D HN 0.297 nan 8.370 nan 0.000 0.433 118 P HA -0.167 nan 4.420 nan 0.000 0.217 118 P C 0.725 178.053 177.300 0.045 0.000 1.148 118 P CA 1.277 64.422 63.100 0.076 0.000 0.828 118 P CB 0.309 32.061 31.700 0.087 0.000 0.783 119 E N -0.924 119.296 120.200 0.032 0.000 2.265 119 E HA -0.141 4.219 4.350 0.016 0.000 0.196 119 E C 1.182 177.797 176.600 0.024 0.000 0.996 119 E CA 0.978 57.393 56.400 0.025 0.000 0.832 119 E CB -0.561 29.147 29.700 0.014 0.000 0.756 119 E HN 0.329 nan 8.360 nan 0.000 0.491 120 D N -0.632 119.777 120.400 0.015 0.000 2.349 120 D HA 0.027 4.676 4.640 0.016 0.000 0.214 120 D C 1.557 177.873 176.300 0.027 0.000 1.063 120 D CA 0.100 54.120 54.000 0.034 0.000 0.847 120 D CB 0.446 41.258 40.800 0.021 0.000 0.933 120 D HN 0.019 nan 8.370 nan 0.000 0.513 121 V N 1.480 121.377 119.914 -0.028 0.000 2.287 121 V HA -0.245 3.885 4.120 0.016 0.000 0.248 121 V C 1.909 178.009 176.094 0.009 0.000 1.053 121 V CA 1.766 64.012 62.300 -0.090 0.000 1.027 121 V CB -0.249 31.522 31.823 -0.087 0.000 0.646 121 V HN 0.101 nan 8.190 nan 0.000 0.447 122 D N -1.199 119.240 120.400 0.066 0.000 2.117 122 D HA -0.202 4.448 4.640 0.016 0.000 0.197 122 D C 1.937 178.300 176.300 0.105 0.000 0.987 122 D CA 1.649 55.702 54.000 0.088 0.000 0.829 122 D CB -0.345 40.511 40.800 0.093 0.000 0.961 122 D HN 0.585 nan 8.370 nan 0.000 0.460 123 Y N 1.637 121.943 120.300 0.010 0.000 2.145 123 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 123 Y C 2.218 178.137 175.900 0.032 0.000 1.145 123 Y CA 1.073 59.181 58.100 0.013 0.000 1.148 123 Y CB -0.422 38.034 38.460 -0.006 0.000 0.981 123 Y HN -0.213 nan 8.280 nan 0.000 0.507 124 V N 1.193 121.075 119.914 -0.052 0.000 2.407 124 V HA -0.283 3.847 4.120 0.016 0.000 0.248 124 V C 2.543 178.616 176.094 -0.035 0.000 1.055 124 V CA 2.198 64.442 62.300 -0.093 0.000 1.049 124 V CB -0.757 31.040 31.823 -0.043 0.000 0.662 124 V HN 0.384 nan 8.190 nan 0.000 0.455 125 R N 0.375 120.866 120.500 -0.015 0.000 2.081 125 R HA -0.179 4.171 4.340 0.016 0.000 0.235 125 R C 2.362 178.656 176.300 -0.010 0.000 1.131 125 R CA 1.679 57.794 56.100 0.025 0.000 0.960 125 R CB -0.179 30.167 30.300 0.077 0.000 0.856 125 R HN 0.452 nan 8.270 nan 0.000 0.436 126 K N 0.050 120.421 120.400 -0.047 0.000 2.026 126 K HA -0.140 4.190 4.320 0.016 0.000 0.208 126 K C 2.078 178.625 176.600 -0.087 0.000 1.048 126 K CA 1.511 57.762 56.287 -0.060 0.000 0.929 126 K CB -0.043 32.421 32.500 -0.061 0.000 0.713 126 K HN 0.189 nan 8.250 nan 0.000 0.439 127 E N 0.579 120.680 120.200 -0.165 0.000 2.077 127 E HA -0.157 4.202 4.350 0.016 0.000 0.193 127 E C 2.044 178.727 176.600 0.139 0.000 0.989 127 E CA 1.210 57.587 56.400 -0.038 0.000 0.800 127 E CB -0.244 29.377 29.700 -0.133 0.000 0.746 127 E HN 0.314 nan 8.360 nan 0.000 0.452 128 A N 1.602 124.439 122.820 0.029 0.000 1.877 128 A HA -0.205 4.125 4.320 0.016 0.000 0.216 128 A C 2.021 179.505 177.584 -0.168 0.000 1.186 128 A CA 1.545 53.392 52.037 -0.317 0.000 0.620 128 A CB -0.471 18.329 19.000 -0.333 0.000 0.822 128 A HN 0.218 nan 8.150 nan 0.000 0.443 129 E N 0.371 120.523 120.200 -0.080 0.000 2.204 129 E HA -0.133 4.227 4.350 0.016 0.000 0.194 129 E C 2.149 178.687 176.600 -0.103 0.000 0.989 129 E CA 1.230 57.589 56.400 -0.070 0.000 0.824 129 E CB -0.229 29.460 29.700 -0.018 0.000 0.756 129 E HN 0.784 nan 8.360 nan 0.000 0.477 130 S N 0.489 116.139 115.700 -0.083 0.000 2.515 130 S HA -0.001 4.479 4.470 0.016 0.000 0.231 130 S C 1.640 176.162 174.600 -0.130 0.000 0.987 130 S CA 0.352 58.507 58.200 -0.075 0.000 0.936 130 S CB 0.142 63.322 63.200 -0.034 0.000 0.766 130 S HN 0.060 nan 8.310 nan 0.000 0.528 131 R N 0.451 120.808 120.500 -0.238 0.000 2.432 131 R HA 0.331 4.681 4.340 0.016 0.000 0.260 131 R C 1.370 177.171 176.300 -0.831 0.000 0.935 131 R CA 0.467 56.301 56.100 -0.443 0.000 1.080 131 R CB -0.174 29.896 30.300 -0.384 0.000 1.155 131 R HN 0.591 nan 8.270 nan 0.000 0.531 132 G N 1.011 109.484 108.800 -0.546 0.000 2.141 132 G HA2 -0.264 3.706 3.960 0.016 0.000 0.242 132 G HA3 -0.264 3.706 3.960 0.016 0.000 0.242 132 G C -0.172 174.497 174.900 -0.385 0.000 0.982 132 G CA -0.054 44.779 45.100 -0.445 0.000 0.662 132 G HN 0.187 nan 8.290 nan 0.000 0.527 133 F N -0.598 119.276 119.950 -0.128 0.000 2.572 133 F HA 0.862 5.400 4.527 0.018 0.000 0.342 133 F C 0.645 176.384 175.800 -0.101 0.000 1.064 133 F CA -1.300 56.609 58.000 -0.152 0.000 1.008 133 F CB 1.571 40.385 39.000 -0.310 0.000 1.303 133 F HN 0.467 nan 8.300 nan 0.000 0.492 134 V N -0.243 119.781 119.914 0.182 0.000 3.078 134 V HA 0.839 4.968 4.120 0.016 0.000 0.311 134 V C -0.961 175.257 176.094 0.206 0.000 1.138 134 V CA -1.163 61.245 62.300 0.180 0.000 1.007 134 V CB 2.047 34.006 31.823 0.226 0.000 1.045 134 V HN 0.812 nan 8.190 nan 0.000 0.432 135 I N 0.995 121.738 120.570 0.289 0.000 2.730 135 I HA 1.010 5.189 4.170 0.016 0.000 0.298 135 I C -0.928 175.512 176.117 0.538 0.000 1.089 135 I CA -0.796 60.715 61.300 0.352 0.000 1.041 135 I CB 2.232 40.516 38.000 0.472 0.000 1.235 135 I HN 0.985 nan 8.210 nan 0.000 0.423 136 F N 2.799 123.028 119.950 0.465 0.000 2.773 136 F HA 0.564 5.100 4.527 0.015 0.000 0.314 136 F C -2.078 173.731 175.800 0.014 0.000 1.160 136 F CA -1.218 56.937 58.000 0.258 0.000 0.920 136 F CB 0.908 39.975 39.000 0.110 0.000 1.323 136 F HN 0.620 nan 8.300 nan 0.000 0.457 137 Y N 1.085 121.206 120.300 -0.299 0.000 2.361 137 Y HA 0.705 5.264 4.550 0.015 0.000 0.332 137 Y C -0.472 175.408 175.900 -0.033 0.000 1.101 137 Y CA -0.354 57.414 58.100 -0.554 0.000 1.137 137 Y CB 1.685 39.480 38.460 -1.107 0.000 1.207 137 Y HN 0.895 nan 8.280 nan 0.000 0.463 138 S N 3.828 119.264 115.700 -0.439 0.000 2.562 138 S HA 0.558 5.037 4.470 0.016 0.000 0.274 138 S C 0.003 174.460 174.600 -0.237 0.000 1.160 138 S CA 0.114 58.234 58.200 -0.133 0.000 0.933 138 S CB 0.512 63.726 63.200 0.024 0.000 1.100 138 S HN 1.637 nan 8.310 nan 0.000 0.468 139 G N 3.970 112.700 108.800 -0.117 0.000 2.675 139 G HA2 -0.344 3.626 3.960 0.016 0.000 0.312 139 G HA3 -0.344 3.626 3.960 0.016 0.000 0.312 139 G C 0.394 175.144 174.900 -0.249 0.000 1.186 139 G CA 1.144 46.190 45.100 -0.091 0.000 0.965 139 G HN 0.872 nan 8.290 nan 0.000 0.548 140 Y N 2.888 123.118 120.300 -0.117 0.000 2.478 140 Y HA 0.496 5.055 4.550 0.016 0.000 0.261 140 Y C 1.730 177.512 175.900 -0.198 0.000 1.127 140 Y CA 1.141 59.200 58.100 -0.068 0.000 1.288 140 Y CB 0.493 38.949 38.460 -0.008 0.000 1.084 140 Y HN 0.954 nan 8.280 nan 0.000 0.530 141 S N -3.142 112.247 115.700 -0.519 0.000 2.703 141 S HA 0.361 4.841 4.470 0.016 0.000 0.273 141 S C -1.296 172.644 174.600 -1.100 0.000 1.178 141 S CA -1.317 56.537 58.200 -0.577 0.000 0.838 141 S CB 0.654 63.639 63.200 -0.359 0.000 1.178 141 S HN 0.119 nan 8.310 nan 0.000 0.494 142 W N 0.637 121.413 121.300 -0.873 0.000 2.183 142 W HA 0.633 5.305 4.660 0.020 0.000 0.348 142 W C 0.128 175.862 176.519 -1.309 0.000 1.257 142 W CA 0.446 57.169 57.345 -1.036 0.000 1.324 142 W CB 0.440 28.904 29.460 -1.659 0.000 1.144 142 W HN 0.741 nan 8.180 nan 0.000 0.622 143 H N 1.319 120.099 119.070 -0.483 0.000 2.759 143 H HA 0.404 4.970 4.556 0.016 0.000 0.354 143 H C -1.285 173.975 175.328 -0.114 0.000 1.074 143 H CA -0.943 54.889 56.048 -0.360 0.000 1.226 143 H CB 1.519 30.873 29.762 -0.680 0.000 1.648 143 H HN 0.166 nan 8.280 nan 0.000 0.529 144 L N 4.142 125.476 121.223 0.185 0.000 2.277 144 L HA 0.458 4.808 4.340 0.016 0.000 0.284 144 L C -1.292 175.515 176.870 -0.106 0.000 1.028 144 L CA -0.301 54.574 54.840 0.058 0.000 0.835 144 L CB 0.242 42.262 42.059 -0.065 0.000 1.215 144 L HN 0.562 nan 8.230 nan 0.000 0.425 145 M N 2.938 122.494 119.600 -0.073 0.000 2.644 145 M HA 0.439 4.928 4.480 0.016 0.000 0.316 145 M C -0.251 176.049 176.300 0.000 0.000 1.200 145 M CA -0.618 54.645 55.300 -0.061 0.000 0.944 145 M CB 1.499 34.121 32.600 0.036 0.000 1.691 145 M HN 0.433 nan 8.290 nan 0.000 0.471 146 N N 1.194 119.860 118.700 -0.056 0.000 2.530 146 N HA 0.155 4.904 4.740 0.016 0.000 0.273 146 N C -0.176 175.322 175.510 -0.020 0.000 1.173 146 N CA -0.314 52.792 53.050 0.093 0.000 0.967 146 N CB 0.810 39.316 38.487 0.033 0.000 1.109 146 N HN 0.417 nan 8.380 nan 0.000 0.453 147 R N 0.761 121.303 120.500 0.071 0.000 2.502 147 R HA 0.122 4.472 4.340 0.016 0.000 0.292 147 R C 1.052 177.356 176.300 0.007 0.000 0.998 147 R CA 1.253 57.376 56.100 0.039 0.000 1.056 147 R CB -0.598 29.728 30.300 0.044 0.000 0.939 147 R HN 0.835 nan 8.270 nan 0.000 0.411 148 G N 2.981 111.774 108.800 -0.012 0.000 2.175 148 G HA2 -0.296 3.674 3.960 0.016 0.000 0.244 148 G HA3 -0.296 3.674 3.960 0.016 0.000 0.244 148 G C 0.002 174.823 174.900 -0.131 0.000 0.982 148 G CA 0.266 45.376 45.100 0.016 0.000 0.641 148 G HN 0.643 nan 8.290 nan 0.000 0.527 149 E N 1.521 121.456 120.200 -0.441 0.000 1.932 149 E HA 0.465 4.825 4.350 0.016 0.000 0.259 149 E C 0.008 176.467 176.600 -0.235 0.000 1.099 149 E CA 0.102 56.035 56.400 -0.778 0.000 0.970 149 E CB 0.008 28.946 29.700 -1.270 0.000 1.143 149 E HN 0.565 nan 8.360 nan 0.000 0.441 150 D N 1.114 121.478 120.400 -0.059 0.000 2.812 150 D HA 0.129 4.779 4.640 0.016 0.000 0.318 150 D C 0.492 176.816 176.300 0.040 0.000 1.234 150 D CA -0.725 53.276 54.000 0.001 0.000 0.989 150 D CB 0.458 41.238 40.800 -0.034 0.000 1.442 150 D HN 0.002 nan 8.370 nan 0.000 0.537 151 K N -0.547 119.842 120.400 -0.019 0.000 2.211 151 K HA 0.027 4.357 4.320 0.016 0.000 0.203 151 K C 1.790 178.368 176.600 -0.037 0.000 1.050 151 K CA 1.187 57.448 56.287 -0.044 0.000 0.945 151 K CB -0.242 32.235 32.500 -0.038 0.000 0.732 151 K HN 0.453 nan 8.250 nan 0.000 0.451 152 A N 1.173 123.998 122.820 0.009 0.000 1.898 152 A HA -0.154 4.175 4.320 0.016 0.000 0.216 152 A C 1.950 179.556 177.584 0.037 0.000 1.181 152 A CA 0.933 52.980 52.037 0.017 0.000 0.620 152 A CB -0.612 18.408 19.000 0.032 0.000 0.819 152 A HN 0.351 nan 8.150 nan 0.000 0.442 153 F N 1.140 121.062 119.950 -0.047 0.000 2.095 153 F HA -0.121 4.417 4.527 0.018 0.000 0.298 153 F C 2.473 178.195 175.800 -0.131 0.000 1.104 153 F CA 1.439 59.420 58.000 -0.030 0.000 1.232 153 F CB -0.355 38.682 39.000 0.063 0.000 0.987 153 F HN 0.247 nan 8.300 nan 0.000 0.475 154 A N -0.174 122.573 122.820 -0.122 0.000 1.902 154 A HA -0.117 4.212 4.320 0.016 0.000 0.217 154 A C 2.282 179.581 177.584 -0.474 0.000 1.181 154 A CA 1.929 53.595 52.037 -0.619 0.000 0.623 154 A CB -1.371 16.974 19.000 -1.092 0.000 0.818 154 A HN 0.285 nan 8.150 nan 0.000 0.443 155 V N 0.986 120.741 119.914 -0.265 0.000 2.358 155 V HA -0.233 3.897 4.120 0.016 0.000 0.246 155 V C 2.272 178.315 176.094 -0.085 0.000 1.047 155 V CA 2.014 64.237 62.300 -0.128 0.000 1.035 155 V CB -0.911 30.875 31.823 -0.062 0.000 0.658 155 V HN 0.547 nan 8.190 nan 0.000 0.452 156 N N 0.259 118.893 118.700 -0.109 0.000 2.166 156 N HA -0.182 4.567 4.740 0.016 0.000 0.186 156 N C 1.878 177.270 175.510 -0.197 0.000 1.019 156 N CA 1.435 54.418 53.050 -0.111 0.000 0.856 156 N CB -0.224 38.199 38.487 -0.107 0.000 0.993 156 N HN 0.529 nan 8.380 nan 0.000 0.426 157 K N 1.035 121.253 120.400 -0.304 0.000 2.057 157 K HA -0.005 4.325 4.320 0.016 0.000 0.206 157 K C 2.072 178.659 176.600 -0.021 0.000 1.050 157 K CA 0.689 56.822 56.287 -0.256 0.000 0.935 157 K CB -0.060 32.229 32.500 -0.353 0.000 0.715 157 K HN 0.053 nan 8.250 nan 0.000 0.439 158 L N 1.032 122.298 121.223 0.071 0.000 2.046 158 L HA -0.180 4.170 4.340 0.016 0.000 0.208 158 L C 2.660 179.619 176.870 0.150 0.000 1.077 158 L CA 1.464 56.426 54.840 0.202 0.000 0.747 158 L CB -0.433 41.729 42.059 0.172 0.000 0.896 158 L HN 0.254 nan 8.230 nan 0.000 0.432 159 K N 0.486 120.891 120.400 0.008 0.000 2.032 159 K HA -0.280 4.050 4.320 0.016 0.000 0.209 159 K C 2.082 178.651 176.600 -0.052 0.000 1.048 159 K CA 1.962 58.211 56.287 -0.063 0.000 0.927 159 K CB -0.074 32.298 32.500 -0.214 0.000 0.712 159 K HN 0.306 nan 8.250 nan 0.000 0.441 160 E N 0.294 120.450 120.200 -0.072 0.000 2.047 160 E HA -0.206 4.153 4.350 0.016 0.000 0.191 160 E C 2.064 178.636 176.600 -0.047 0.000 0.987 160 E CA 1.407 57.761 56.400 -0.077 0.000 0.799 160 E CB -0.075 29.564 29.700 -0.102 0.000 0.752 160 E HN 0.362 nan 8.360 nan 0.000 0.449 161 M N -0.560 119.030 119.600 -0.016 0.000 2.149 161 M HA -0.184 4.306 4.480 0.016 0.000 0.261 161 M C 1.217 177.391 176.300 -0.210 0.000 1.064 161 M CA 1.511 56.757 55.300 -0.089 0.000 1.102 161 M CB -0.098 32.477 32.600 -0.041 0.000 1.369 161 M HN 0.187 nan 8.290 nan 0.000 0.408 162 Y N -0.434 119.847 120.300 -0.033 0.000 2.485 162 Y HA 0.200 4.759 4.550 0.016 0.000 0.260 162 Y C 0.863 176.736 175.900 -0.045 0.000 1.173 162 Y CA -0.283 57.799 58.100 -0.031 0.000 1.252 162 Y CB 0.244 38.691 38.460 -0.022 0.000 1.123 162 Y HN 0.085 nan 8.280 nan 0.000 0.524 163 S N 1.260 116.978 115.700 0.031 0.000 3.550 163 S HA -0.188 4.292 4.470 0.016 0.000 0.372 163 S C -0.230 174.364 174.600 -0.010 0.000 0.966 163 S CA 0.346 58.537 58.200 -0.015 0.000 1.229 163 S CB -1.848 61.338 63.200 -0.023 0.000 0.917 163 S HN 0.327 nan 8.310 nan 0.000 0.496 164 L N 0.468 121.676 121.223 -0.025 0.000 2.332 164 L HA 0.603 4.953 4.340 0.016 0.000 0.269 164 L C 0.686 177.472 176.870 -0.140 0.000 1.016 164 L CA -1.074 53.737 54.840 -0.049 0.000 0.809 164 L CB 0.639 42.681 42.059 -0.027 0.000 1.280 164 L HN 0.108 nan 8.230 nan 0.000 0.447 165 E N -0.341 119.780 120.200 -0.131 0.000 2.250 165 E HA 0.135 4.494 4.350 0.016 0.000 0.269 165 E C 0.234 176.760 176.600 -0.123 0.000 1.018 165 E CA -0.453 55.843 56.400 -0.174 0.000 0.873 165 E CB 0.953 30.548 29.700 -0.175 0.000 1.134 165 E HN 0.342 nan 8.360 nan 0.000 0.403 166 Y N 1.271 121.528 120.300 -0.071 0.000 2.207 166 Y HA -0.214 4.345 4.550 0.016 0.000 0.287 166 Y C 1.817 177.672 175.900 -0.075 0.000 1.156 166 Y CA 1.895 59.952 58.100 -0.072 0.000 1.182 166 Y CB -0.218 38.201 38.460 -0.068 0.000 0.979 166 Y HN 0.505 nan 8.280 nan 0.000 0.521 167 D N -0.263 120.192 120.400 0.093 0.000 2.378 167 D HA -0.138 4.512 4.640 0.016 0.000 0.227 167 D C 0.826 177.143 176.300 0.027 0.000 1.012 167 D CA 0.819 54.844 54.000 0.043 0.000 0.905 167 D CB -0.559 40.268 40.800 0.045 0.000 0.895 167 D HN 0.458 nan 8.370 nan 0.000 0.532 168 E N -0.371 119.841 120.200 0.019 0.000 2.474 168 E HA 0.247 4.607 4.350 0.016 0.000 0.195 168 E C 0.200 176.770 176.600 -0.050 0.000 1.039 168 E CA -0.126 56.280 56.400 0.010 0.000 0.881 168 E CB 0.754 30.479 29.700 0.041 0.000 0.970 168 E HN 0.368 nan 8.360 nan 0.000 0.486 169 I N 1.785 122.323 120.570 -0.053 0.000 2.433 169 I HA 0.252 4.432 4.170 0.016 0.000 0.292 169 I C -0.885 175.153 176.117 -0.131 0.000 1.001 169 I CA -1.151 60.101 61.300 -0.080 0.000 1.119 169 I CB 1.680 39.661 38.000 -0.032 0.000 1.289 169 I HN -0.054 nan 8.210 nan 0.000 0.438 170 L N 8.594 129.722 121.223 -0.159 0.000 2.313 170 L HA 0.669 5.019 4.340 0.016 0.000 0.283 170 L C -0.597 176.185 176.870 -0.146 0.000 1.013 170 L CA -0.485 54.229 54.840 -0.209 0.000 0.816 170 L CB 1.705 43.611 42.059 -0.254 0.000 1.236 170 L HN 0.410 nan 8.230 nan 0.000 0.419 171 V N 3.271 123.051 119.914 -0.223 0.000 2.581 171 V HA 0.684 4.814 4.120 0.016 0.000 0.303 171 V C -0.305 175.697 176.094 -0.155 0.000 1.041 171 V CA -0.602 61.570 62.300 -0.214 0.000 0.907 171 V CB 1.628 33.231 31.823 -0.365 0.000 0.994 171 V HN 0.697 nan 8.190 nan 0.000 0.442 172 I N 3.914 124.516 120.570 0.053 0.000 2.447 172 I HA 0.844 5.024 4.170 0.016 0.000 0.287 172 I C 0.546 176.842 176.117 0.299 0.000 1.023 172 I CA -0.216 61.208 61.300 0.206 0.000 1.083 172 I CB 1.708 39.786 38.000 0.131 0.000 1.245 172 I HN 1.008 nan 8.210 nan 0.000 0.434 173 G N 3.488 112.561 108.800 0.456 0.000 2.827 173 G HA2 0.509 4.479 3.960 0.016 0.000 0.296 173 G HA3 0.509 4.479 3.960 0.016 0.000 0.296 173 G C -0.780 174.083 174.900 -0.061 0.000 1.362 173 G CA -0.237 44.984 45.100 0.201 0.000 0.809 173 G HN 0.588 nan 8.290 nan 0.000 0.522 174 D N -2.562 117.731 120.400 -0.178 0.000 2.368 174 D HA 0.155 4.805 4.640 0.016 0.000 0.305 174 D C 0.784 176.944 176.300 -0.233 0.000 1.143 174 D CA 1.002 54.881 54.000 -0.202 0.000 0.847 174 D CB 0.306 41.028 40.800 -0.130 0.000 1.357 174 D HN 0.758 nan 8.370 nan 0.000 0.526 175 S N -0.954 114.600 115.700 -0.242 0.000 2.790 175 S HA 0.263 4.742 4.470 0.016 0.000 0.292 175 S C 0.581 175.055 174.600 -0.211 0.000 1.197 175 S CA -0.405 57.675 58.200 -0.201 0.000 0.851 175 S CB 1.235 64.356 63.200 -0.130 0.000 1.217 175 S HN -0.055 nan 8.310 nan 0.000 0.526 176 N N 1.624 120.228 118.700 -0.159 0.000 2.149 176 N HA -0.209 4.540 4.740 0.016 0.000 0.188 176 N C 1.020 176.417 175.510 -0.187 0.000 1.019 176 N CA 2.076 55.036 53.050 -0.151 0.000 0.857 176 N CB -0.699 37.726 38.487 -0.102 0.000 0.997 176 N HN 0.738 nan 8.380 nan 0.000 0.426 177 N N 0.084 118.657 118.700 -0.211 0.000 2.609 177 N HA -0.089 4.661 4.740 0.016 0.000 0.190 177 N C 0.101 175.458 175.510 -0.255 0.000 1.157 177 N CA 0.856 53.699 53.050 -0.345 0.000 0.918 177 N CB -0.059 38.206 38.487 -0.370 0.000 0.978 177 N HN 0.254 nan 8.380 nan 0.000 0.448 178 D N -0.700 119.598 120.400 -0.171 0.000 2.407 178 D HA 0.032 4.682 4.640 0.016 0.000 0.208 178 D C 1.291 177.597 176.300 0.010 0.000 1.083 178 D CA -0.089 53.872 54.000 -0.065 0.000 0.844 178 D CB 0.085 40.843 40.800 -0.070 0.000 0.967 178 D HN 0.157 nan 8.370 nan 0.000 0.506 179 M N 1.686 121.236 119.600 -0.084 0.000 2.195 179 M HA -0.054 4.436 4.480 0.016 0.000 0.260 179 M C -1.342 174.981 176.300 0.040 0.000 1.066 179 M CA 1.489 56.780 55.300 -0.016 0.000 1.089 179 M CB -1.016 31.544 32.600 -0.067 0.000 1.377 179 M HN -0.157 nan 8.290 nan 0.000 0.411 180 P HA -0.159 nan 4.420 nan 0.000 0.216 180 P C 1.615 178.924 177.300 0.016 0.000 1.150 180 P CA 1.931 65.025 63.100 -0.009 0.000 0.837 180 P CB -0.448 31.226 31.700 -0.043 0.000 0.786 181 M N -5.169 114.464 119.600 0.056 0.000 2.435 181 M HA 0.105 4.595 4.480 0.016 0.000 0.265 181 M C 1.343 177.637 176.300 -0.010 0.000 1.104 181 M CA 1.588 56.898 55.300 0.015 0.000 1.140 181 M CB -0.892 31.709 32.600 0.001 0.000 1.372 181 M HN -0.262 nan 8.290 nan 0.000 0.456 182 F N 2.390 122.300 119.950 -0.066 0.000 2.502 182 F HA -0.075 4.461 4.527 0.016 0.000 0.298 182 F C 2.387 178.145 175.800 -0.070 0.000 1.111 182 F CA 1.410 59.375 58.000 -0.058 0.000 1.445 182 F CB -0.376 38.595 39.000 -0.049 0.000 1.081 182 F HN 0.425 nan 8.300 nan 0.000 0.558 183 Q N -0.047 119.791 119.800 0.062 0.000 2.403 183 Q HA 0.116 4.466 4.340 0.016 0.000 0.203 183 Q C 0.279 176.218 176.000 -0.101 0.000 0.932 183 Q CA 0.601 56.399 55.803 -0.009 0.000 0.945 183 Q CB -0.500 28.235 28.738 -0.005 0.000 1.045 183 Q HN 0.312 nan 8.270 nan 0.000 0.511 184 L N 1.255 122.383 121.223 -0.159 0.000 2.466 184 L HA 0.259 4.609 4.340 0.016 0.000 0.257 184 L C -1.654 174.990 176.870 -0.376 0.000 1.189 184 L CA -2.223 52.419 54.840 -0.330 0.000 0.813 184 L CB 0.410 42.266 42.059 -0.338 0.000 1.118 184 L HN -0.030 nan 8.230 nan 0.000 0.471 185 P HA -0.008 nan 4.420 nan 0.000 0.269 185 P C -0.272 176.901 177.300 -0.211 0.000 1.461 185 P CA 0.070 62.948 63.100 -0.371 0.000 0.809 185 P CB -0.315 31.153 31.700 -0.387 0.000 1.503 186 V N -3.158 116.634 119.914 -0.204 0.000 3.295 186 V HA 0.500 4.630 4.120 0.016 0.000 0.308 186 V C 0.636 176.651 176.094 -0.132 0.000 1.068 186 V CA -1.290 60.948 62.300 -0.104 0.000 1.062 186 V CB 0.735 32.489 31.823 -0.115 0.000 1.162 186 V HN -0.232 nan 8.190 nan 0.000 0.456 187 R N 0.921 121.335 120.500 -0.143 0.000 2.490 187 R HA 0.541 4.891 4.340 0.016 0.000 0.278 187 R C -0.503 175.662 176.300 -0.225 0.000 1.069 187 R CA 0.057 56.061 56.100 -0.160 0.000 1.080 187 R CB 0.579 30.715 30.300 -0.273 0.000 1.030 187 R HN 0.913 nan 8.270 nan 0.000 0.491 188 K N 1.518 121.840 120.400 -0.129 0.000 2.422 188 K HA 0.776 5.106 4.320 0.016 0.000 0.251 188 K C -1.525 175.159 176.600 0.140 0.000 0.933 188 K CA -0.923 55.247 56.287 -0.196 0.000 0.798 188 K CB 2.352 34.681 32.500 -0.285 0.000 1.238 188 K HN 0.625 nan 8.250 nan 0.000 0.428 189 A N 1.036 123.980 122.820 0.207 0.000 2.572 189 A HA 0.834 5.164 4.320 0.016 0.000 0.295 189 A C -1.113 176.694 177.584 0.372 0.000 1.072 189 A CA -0.745 51.516 52.037 0.374 0.000 0.691 189 A CB 0.910 20.211 19.000 0.501 0.000 1.291 189 A HN 0.990 nan 8.150 nan 0.000 0.404 190 C N -0.526 118.912 119.300 0.231 0.000 3.318 190 C HA 0.957 5.427 4.460 0.016 0.000 0.322 190 C C -3.046 171.945 174.990 0.003 0.000 1.398 190 C CA -1.644 57.443 59.018 0.115 0.000 1.339 190 C CB 1.531 29.289 27.740 0.030 0.000 1.668 190 C HN 0.728 nan 8.230 nan 0.000 0.462 191 P HA 0.335 nan 4.420 nan 0.000 0.279 191 P C 0.517 177.741 177.300 -0.127 0.000 1.276 191 P CA 0.330 63.384 63.100 -0.077 0.000 0.801 191 P CB 0.933 32.572 31.700 -0.103 0.000 1.127 192 A N 1.467 124.207 122.820 -0.134 0.000 2.070 192 A HA -0.166 4.164 4.320 0.016 0.000 0.220 192 A C 1.416 178.910 177.584 -0.149 0.000 1.159 192 A CA 1.643 53.588 52.037 -0.153 0.000 0.656 192 A CB -1.307 17.601 19.000 -0.154 0.000 0.800 192 A HN 0.721 nan 8.150 nan 0.000 0.453 193 N N -0.062 118.534 118.700 -0.172 0.000 2.251 193 N HA 0.360 5.110 4.740 0.016 0.000 0.217 193 N C 0.223 175.633 175.510 -0.167 0.000 1.124 193 N CA 0.449 53.395 53.050 -0.173 0.000 0.843 193 N CB -0.501 37.849 38.487 -0.229 0.000 1.024 193 N HN 0.308 nan 8.380 nan 0.000 0.501 194 A N 0.739 123.463 122.820 -0.160 0.000 2.406 194 A HA 0.434 4.764 4.320 0.016 0.000 0.243 194 A C 0.835 178.327 177.584 -0.152 0.000 1.082 194 A CA -0.104 51.833 52.037 -0.167 0.000 0.786 194 A CB -0.300 18.595 19.000 -0.176 0.000 1.029 194 A HN 0.504 nan 8.150 nan 0.000 0.495 195 T N -0.621 113.836 114.554 -0.162 0.000 2.856 195 T HA 0.134 4.494 4.350 0.016 0.000 0.306 195 T C 0.391 175.014 174.700 -0.128 0.000 1.062 195 T CA 0.287 62.306 62.100 -0.135 0.000 1.083 195 T CB 0.384 69.170 68.868 -0.137 0.000 0.984 195 T HN 0.531 nan 8.240 nan 0.000 0.542 196 D N 1.056 121.397 120.400 -0.099 0.000 2.123 196 D HA -0.103 4.547 4.640 0.016 0.000 0.196 196 D C 1.933 178.183 176.300 -0.084 0.000 0.992 196 D CA 1.187 55.136 54.000 -0.084 0.000 0.833 196 D CB -0.339 40.422 40.800 -0.064 0.000 0.954 196 D HN 0.532 nan 8.370 nan 0.000 0.455 197 N N 0.250 118.897 118.700 -0.089 0.000 2.244 197 N HA -0.073 4.677 4.740 0.016 0.000 0.183 197 N C 1.736 177.184 175.510 -0.104 0.000 1.016 197 N CA 0.284 53.285 53.050 -0.080 0.000 0.866 197 N CB -0.080 38.361 38.487 -0.075 0.000 0.980 197 N HN 0.187 nan 8.380 nan 0.000 0.430 198 I N 1.265 121.728 120.570 -0.178 0.000 2.286 198 I HA -0.161 4.019 4.170 0.016 0.000 0.245 198 I C 1.851 177.878 176.117 -0.149 0.000 1.104 198 I CA 1.038 62.163 61.300 -0.291 0.000 1.397 198 I CB -0.620 37.076 38.000 -0.506 0.000 1.072 198 I HN 0.153 nan 8.210 nan 0.000 0.417 199 K N 0.930 121.258 120.400 -0.120 0.000 2.057 199 K HA -0.125 4.205 4.320 0.016 0.000 0.207 199 K C 2.122 178.705 176.600 -0.028 0.000 1.049 199 K CA 1.542 57.786 56.287 -0.071 0.000 0.931 199 K CB -0.209 32.236 32.500 -0.092 0.000 0.714 199 K HN 0.263 nan 8.250 nan 0.000 0.440 200 A N 1.114 123.915 122.820 -0.032 0.000 2.070 200 A HA -0.108 4.222 4.320 0.016 0.000 0.220 200 A C 2.066 179.663 177.584 0.022 0.000 1.159 200 A CA 1.704 53.734 52.037 -0.011 0.000 0.656 200 A CB -0.428 18.560 19.000 -0.020 0.000 0.800 200 A HN 0.235 nan 8.150 nan 0.000 0.453 201 V N -3.887 116.059 119.914 0.054 0.000 3.578 201 V HA 0.277 4.407 4.120 0.016 0.000 0.290 201 V C 0.548 176.735 176.094 0.155 0.000 1.376 201 V CA 0.023 62.381 62.300 0.097 0.000 1.083 201 V CB -0.388 31.505 31.823 0.117 0.000 0.911 201 V HN 0.193 nan 8.190 nan 0.000 0.433 202 S N 1.859 117.659 115.700 0.166 0.000 2.584 202 S HA 0.275 4.754 4.470 0.016 0.000 0.273 202 S C 0.697 175.394 174.600 0.162 0.000 1.311 202 S CA -0.164 58.164 58.200 0.213 0.000 1.034 202 S CB 1.207 64.535 63.200 0.215 0.000 0.939 202 S HN 0.518 nan 8.310 nan 0.000 0.513 203 D N 0.331 120.864 120.400 0.221 0.000 2.234 203 D HA 0.074 4.723 4.640 0.016 0.000 0.205 203 D C -0.234 176.241 176.300 0.292 0.000 0.962 203 D CA 1.067 55.227 54.000 0.268 0.000 0.855 203 D CB 0.210 41.238 40.800 0.380 0.000 0.951 203 D HN 0.398 nan 8.370 nan 0.000 0.500 204 F N 0.866 120.863 119.950 0.079 0.000 2.588 204 F HA 0.290 4.826 4.527 0.016 0.000 0.318 204 F C -1.394 174.373 175.800 -0.055 0.000 1.155 204 F CA -0.894 57.022 58.000 -0.140 0.000 0.967 204 F CB 1.530 40.262 39.000 -0.447 0.000 1.236 204 F HN -0.438 nan 8.300 nan 0.000 0.455 205 V N 5.342 124.792 119.914 -0.773 0.000 2.347 205 V HA 0.368 4.497 4.120 0.016 0.000 0.280 205 V C 0.237 175.771 176.094 -0.934 0.000 1.021 205 V CA -0.594 61.357 62.300 -0.582 0.000 0.847 205 V CB 1.156 32.774 31.823 -0.342 0.000 0.990 205 V HN 0.847 nan 8.190 nan 0.000 0.444 206 S N 2.818 118.165 115.700 -0.589 0.000 2.584 206 S HA 0.092 4.572 4.470 0.016 0.000 0.270 206 S C 0.897 175.337 174.600 -0.267 0.000 1.346 206 S CA -0.396 57.596 58.200 -0.347 0.000 1.018 206 S CB 0.583 63.809 63.200 0.043 0.000 0.899 206 S HN 0.781 nan 8.310 nan 0.000 0.542 207 D N 1.306 121.565 120.400 -0.236 0.000 2.340 207 D HA 0.115 4.765 4.640 0.016 0.000 0.220 207 D C -0.421 175.559 176.300 -0.534 0.000 1.039 207 D CA 0.746 54.499 54.000 -0.413 0.000 0.866 207 D CB 0.136 40.610 40.800 -0.544 0.000 0.913 207 D HN 0.492 nan 8.370 nan 0.000 0.523 208 Y N -0.182 120.090 120.300 -0.046 0.000 2.621 208 Y HA 0.453 5.013 4.550 0.016 0.000 0.334 208 Y C 0.636 176.499 175.900 -0.061 0.000 1.074 208 Y CA -0.723 57.361 58.100 -0.026 0.000 1.149 208 Y CB 1.799 40.263 38.460 0.007 0.000 1.302 208 Y HN -0.371 nan 8.280 nan 0.000 0.501 209 S N -1.546 114.230 115.700 0.127 0.000 2.776 209 S HA 0.397 4.877 4.470 0.016 0.000 0.292 209 S C -1.740 172.889 174.600 0.048 0.000 1.187 209 S CA -1.031 57.130 58.200 -0.065 0.000 0.834 209 S CB 0.828 63.832 63.200 -0.326 0.000 1.199 209 S HN 0.635 nan 8.310 nan 0.000 0.514 210 Y N 0.822 121.139 120.300 0.027 0.000 3.589 210 Y HA -0.184 4.376 4.550 0.016 0.000 0.218 210 Y C 1.361 177.267 175.900 0.010 0.000 1.234 210 Y CA 1.541 59.650 58.100 0.016 0.000 1.576 210 Y CB -1.834 36.637 38.460 0.017 0.000 1.487 210 Y HN 1.389 nan 8.280 nan 0.000 0.616 211 G N -1.414 107.447 108.800 0.101 0.000 2.254 211 G HA2 -0.301 3.669 3.960 0.016 0.000 0.225 211 G HA3 -0.301 3.669 3.960 0.016 0.000 0.225 211 G C 0.925 175.827 174.900 0.004 0.000 1.003 211 G CA 0.202 45.330 45.100 0.048 0.000 0.622 211 G HN 0.477 nan 8.290 nan 0.000 0.507 212 E N 0.944 121.159 120.200 0.026 0.000 2.418 212 E HA -0.027 4.332 4.350 0.016 0.000 0.197 212 E C 2.246 178.805 176.600 -0.068 0.000 1.026 212 E CA 0.875 57.233 56.400 -0.069 0.000 0.862 212 E CB -0.018 29.631 29.700 -0.084 0.000 0.799 212 E HN 0.809 nan 8.360 nan 0.000 0.518 213 E N 1.143 121.365 120.200 0.037 0.000 2.285 213 E HA -0.146 4.214 4.350 0.016 0.000 0.194 213 E C 1.884 178.469 176.600 -0.025 0.000 0.997 213 E CA 0.482 56.932 56.400 0.083 0.000 0.845 213 E CB -0.050 29.695 29.700 0.076 0.000 0.782 213 E HN 0.187 nan 8.360 nan 0.000 0.491 214 I N 2.299 122.782 120.570 -0.144 0.000 2.127 214 I HA -0.154 4.025 4.170 0.016 0.000 0.241 214 I C 2.683 178.524 176.117 -0.459 0.000 1.075 214 I CA 1.653 62.713 61.300 -0.400 0.000 1.334 214 I CB -1.818 35.954 38.000 -0.380 0.000 1.040 214 I HN 0.242 nan 8.210 nan 0.000 0.405 215 G N -0.131 108.543 108.800 -0.210 0.000 2.418 215 G HA2 -0.293 3.676 3.960 0.016 0.000 0.217 215 G HA3 -0.293 3.676 3.960 0.016 0.000 0.217 215 G C 1.620 176.519 174.900 -0.001 0.000 1.158 215 G CA 0.717 45.772 45.100 -0.074 0.000 0.771 215 G HN 0.467 nan 8.290 nan 0.000 0.545 216 Q N -0.262 119.545 119.800 0.011 0.000 2.119 216 Q HA -0.014 4.336 4.340 0.016 0.000 0.201 216 Q C 2.570 178.642 176.000 0.120 0.000 0.972 216 Q CA 0.849 56.731 55.803 0.132 0.000 0.847 216 Q CB -0.169 28.764 28.738 0.324 0.000 0.903 216 Q HN 0.571 nan 8.270 nan 0.000 0.433 217 I N 0.145 120.801 120.570 0.144 0.000 2.179 217 I HA -0.266 3.914 4.170 0.016 0.000 0.242 217 I C 1.851 178.141 176.117 0.289 0.000 1.088 217 I CA 0.886 62.291 61.300 0.175 0.000 1.357 217 I CB -0.286 37.855 38.000 0.234 0.000 1.051 217 I HN 0.205 nan 8.210 nan 0.000 0.409 218 F N 1.483 121.520 119.950 0.145 0.000 2.134 218 F HA -0.186 4.350 4.527 0.016 0.000 0.299 218 F C 2.462 178.297 175.800 0.059 0.000 1.097 218 F CA 1.232 59.307 58.000 0.126 0.000 1.264 218 F CB -1.071 37.974 39.000 0.076 0.000 1.001 218 F HN 0.003 nan 8.300 nan 0.000 0.479 219 K N -0.951 119.570 120.400 0.202 0.000 2.057 219 K HA -0.216 4.113 4.320 0.016 0.000 0.207 219 K C 2.196 178.764 176.600 -0.054 0.000 1.049 219 K CA 1.387 57.712 56.287 0.065 0.000 0.931 219 K CB -0.578 31.949 32.500 0.045 0.000 0.714 219 K HN 0.312 nan 8.250 nan 0.000 0.440 220 H N -0.111 118.777 119.070 -0.303 0.000 2.352 220 H HA -0.133 4.432 4.556 0.016 0.000 0.299 220 H C 0.982 175.980 175.328 -0.549 0.000 1.097 220 H CA 1.562 57.227 56.048 -0.639 0.000 1.311 220 H CB 0.081 28.952 29.762 -1.486 0.000 1.377 220 H HN 0.111 nan 8.280 nan 0.000 0.504 221 F N 1.020 120.885 119.950 -0.141 0.000 2.692 221 F HA 0.133 4.670 4.527 0.016 0.000 0.303 221 F C 0.626 176.363 175.800 -0.104 0.000 1.114 221 F CA 0.250 58.179 58.000 -0.119 0.000 1.361 221 F CB -0.052 38.959 39.000 0.018 0.000 1.063 221 F HN 0.145 nan 8.300 nan 0.000 0.550 222 E N -0.112 120.091 120.200 0.005 0.000 2.389 222 E HA -0.252 4.107 4.350 0.016 0.000 0.243 222 E C 0.779 177.381 176.600 0.004 0.000 1.154 222 E CA 0.154 56.548 56.400 -0.011 0.000 0.723 222 E CB -1.773 27.904 29.700 -0.037 0.000 1.261 222 E HN 0.493 nan 8.360 nan 0.000 0.390 223 L N -1.144 120.095 121.223 0.026 0.000 2.616 223 L HA 0.303 4.653 4.340 0.016 0.000 0.229 223 L C 1.156 177.976 176.870 -0.084 0.000 1.110 223 L CA 0.312 55.107 54.840 -0.076 0.000 0.884 223 L CB 0.195 42.137 42.059 -0.194 0.000 1.115 223 L HN 0.184 nan 8.230 nan 0.000 0.481 224 M N 0.000 119.607 119.600 0.012 0.000 2.572 224 M HA 0.000 4.490 4.480 0.016 0.000 0.227 224 M CA 0.000 55.321 55.300 0.035 0.000 0.988 224 M CB 0.000 32.677 32.600 0.128 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411