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 1k3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEGPEIRRAA DNLEAAIKGK PLTDVWFAFP QLKTYQSQLI GQHVTHVETR DATA SEQUENCE GKALLTHFSN DLTLYSHNQL YGVWRVVDTG EEPQTTRVLR VKLQTADKTI DATA SEQUENCE LLYSASDIEM LRPEQLTTHP FLQRVGPDVL DPNLTPEVVK ERLLSPRFRN DATA SEQUENCE RQFAGLLLDQ AFLAGLGNYL RVEILWQVGL TGNHKAKDLN AAQLDALAHA DATA SEQUENCE LLEIPRFSYA TRGXXXXXXX XXALFRFKVF HRDGEPCERC GSIIEKTTLS DATA SEQUENCE SRPFYWCPGC QH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.162 63.100 0.103 0.000 0.800 1 P CB 0.000 31.743 31.700 0.071 0.000 0.726 2 E N -0.017 120.214 120.200 0.052 0.000 2.601 2 E HA 0.513 4.863 4.350 0.000 0.000 0.250 2 E C 1.195 177.754 176.600 -0.068 0.000 1.099 2 E CA -0.636 55.729 56.400 -0.059 0.000 0.968 2 E CB 0.596 30.153 29.700 -0.238 0.000 1.290 2 E HN 0.403 nan 8.360 nan 0.000 0.505 3 G N 0.989 109.725 108.800 -0.108 0.000 2.469 3 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 3 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 3 G C -1.036 173.804 174.900 -0.100 0.000 1.150 3 G CA 0.865 45.900 45.100 -0.108 0.000 0.763 3 G HN 0.336 nan 8.290 nan 0.000 0.561 4 P HA -0.037 nan 4.420 nan 0.000 0.215 4 P C 1.484 178.830 177.300 0.077 0.000 1.153 4 P CA 1.370 64.480 63.100 0.016 0.000 0.853 4 P CB 0.052 31.764 31.700 0.019 0.000 0.788 5 E N -1.043 119.187 120.200 0.051 0.000 2.107 5 E HA -0.097 4.253 4.350 0.000 0.000 0.191 5 E C 1.922 178.545 176.600 0.039 0.000 0.982 5 E CA 0.796 57.231 56.400 0.059 0.000 0.809 5 E CB -0.805 28.941 29.700 0.077 0.000 0.756 5 E HN 0.161 nan 8.360 nan 0.000 0.459 6 I N 0.508 121.075 120.570 -0.004 0.000 2.315 6 I HA -0.137 4.033 4.170 0.000 0.000 0.248 6 I C 2.246 178.332 176.117 -0.051 0.000 1.117 6 I CA 0.975 62.255 61.300 -0.034 0.000 1.404 6 I CB -0.674 37.272 38.000 -0.090 0.000 1.071 6 I HN 0.047 nan 8.210 nan 0.000 0.419 7 R N 1.414 121.872 120.500 -0.070 0.000 2.092 7 R HA -0.072 4.268 4.340 0.000 0.000 0.231 7 R C 2.358 178.705 176.300 0.079 0.000 1.119 7 R CA 1.282 57.324 56.100 -0.097 0.000 0.970 7 R CB -0.307 29.771 30.300 -0.369 0.000 0.864 7 R HN 0.195 nan 8.270 nan 0.000 0.440 8 R N -0.369 120.244 120.500 0.189 0.000 2.091 8 R HA -0.085 4.255 4.340 0.000 0.000 0.238 8 R C 2.236 178.565 176.300 0.048 0.000 1.136 8 R CA 1.661 57.853 56.100 0.154 0.000 0.959 8 R CB -0.496 29.859 30.300 0.091 0.000 0.856 8 R HN 0.309 nan 8.270 nan 0.000 0.437 9 A N 1.026 123.859 122.820 0.021 0.000 1.877 9 A HA -0.121 4.199 4.320 0.000 0.000 0.216 9 A C 2.368 179.881 177.584 -0.120 0.000 1.186 9 A CA 1.687 53.714 52.037 -0.017 0.000 0.620 9 A CB -0.781 18.241 19.000 0.037 0.000 0.822 9 A HN 0.412 nan 8.150 nan 0.000 0.443 10 A N 0.051 122.787 122.820 -0.140 0.000 1.940 10 A HA -0.211 4.109 4.320 0.000 0.000 0.219 10 A C 1.737 179.240 177.584 -0.135 0.000 1.176 10 A CA 1.985 53.901 52.037 -0.203 0.000 0.631 10 A CB -0.626 18.272 19.000 -0.169 0.000 0.814 10 A HN 0.477 nan 8.150 nan 0.000 0.446 11 D N 0.191 120.561 120.400 -0.049 0.000 2.117 11 D HA -0.124 4.516 4.640 0.000 0.000 0.197 11 D C 1.607 177.882 176.300 -0.043 0.000 0.987 11 D CA 1.167 55.157 54.000 -0.016 0.000 0.829 11 D CB -0.377 40.452 40.800 0.048 0.000 0.961 11 D HN 0.382 nan 8.370 nan 0.000 0.460 12 N N 0.386 119.055 118.700 -0.051 0.000 2.188 12 N HA -0.044 4.696 4.740 0.000 0.000 0.184 12 N C 2.083 177.543 175.510 -0.085 0.000 1.018 12 N CA 0.313 53.333 53.050 -0.050 0.000 0.858 12 N CB -0.213 38.259 38.487 -0.026 0.000 0.989 12 N HN 0.268 nan 8.380 nan 0.000 0.426 13 L N 1.185 122.309 121.223 -0.164 0.000 2.046 13 L HA -0.109 4.231 4.340 0.000 0.000 0.208 13 L C 2.097 178.876 176.870 -0.152 0.000 1.077 13 L CA 1.146 55.849 54.840 -0.230 0.000 0.747 13 L CB -0.418 41.357 42.059 -0.474 0.000 0.896 13 L HN 0.171 nan 8.230 nan 0.000 0.432 14 E N 0.470 120.595 120.200 -0.124 0.000 2.051 14 E HA -0.202 4.148 4.350 0.000 0.000 0.192 14 E C 2.345 178.921 176.600 -0.040 0.000 0.991 14 E CA 1.153 57.512 56.400 -0.069 0.000 0.799 14 E CB -0.174 29.500 29.700 -0.043 0.000 0.748 14 E HN 0.483 nan 8.360 nan 0.000 0.449 15 A N 1.434 124.231 122.820 -0.038 0.000 1.978 15 A HA -0.145 4.175 4.320 0.000 0.000 0.220 15 A C 2.335 179.908 177.584 -0.019 0.000 1.170 15 A CA 1.745 53.768 52.037 -0.023 0.000 0.636 15 A CB -0.517 18.471 19.000 -0.021 0.000 0.810 15 A HN 0.298 nan 8.150 nan 0.000 0.448 16 A N -0.020 122.785 122.820 -0.026 0.000 1.872 16 A HA 0.145 4.466 4.320 0.000 0.000 0.214 16 A C 1.906 179.487 177.584 -0.005 0.000 1.187 16 A CA 1.584 53.613 52.037 -0.013 0.000 0.614 16 A CB -0.393 18.600 19.000 -0.012 0.000 0.826 16 A HN 1.151 nan 8.150 nan 0.000 0.442 17 I N -4.656 115.908 120.570 -0.011 0.000 4.541 17 I HA 0.338 4.508 4.170 0.000 0.000 0.337 17 I C 0.316 176.450 176.117 0.028 0.000 1.338 17 I CA -0.397 60.912 61.300 0.015 0.000 1.244 17 I CB 0.110 38.129 38.000 0.031 0.000 1.417 17 I HN -0.006 nan 8.210 nan 0.000 0.501 18 K N 2.628 123.036 120.400 0.013 0.000 2.484 18 K HA 0.249 4.569 4.320 0.000 0.000 0.280 18 K C 1.274 177.898 176.600 0.040 0.000 1.013 18 K CA 1.450 57.761 56.287 0.039 0.000 1.029 18 K CB 0.216 32.731 32.500 0.024 0.000 0.902 18 K HN 0.536 nan 8.250 nan 0.000 0.481 19 G N 3.214 112.065 108.800 0.084 0.000 2.205 19 G HA2 -0.297 3.664 3.960 0.000 0.000 0.261 19 G HA3 -0.297 3.664 3.960 0.000 0.000 0.261 19 G C -0.363 174.458 174.900 -0.132 0.000 0.980 19 G CA 0.448 45.508 45.100 -0.066 0.000 0.632 19 G HN 0.611 nan 8.290 nan 0.000 0.533 20 K N 1.350 121.758 120.400 0.014 0.000 2.183 20 K HA 0.465 4.786 4.320 0.000 0.000 0.274 20 K C -2.563 174.089 176.600 0.087 0.000 1.009 20 K CA -1.982 54.315 56.287 0.017 0.000 0.888 20 K CB 1.471 33.989 32.500 0.030 0.000 1.078 20 K HN -0.002 nan 8.250 nan 0.000 0.459 21 P HA -0.030 nan 4.420 nan 0.000 0.265 21 P C -0.739 176.622 177.300 0.102 0.000 1.193 21 P CA 0.087 63.257 63.100 0.116 0.000 0.765 21 P CB 0.416 32.160 31.700 0.074 0.000 0.823 22 L N 2.903 124.196 121.223 0.116 0.000 2.361 22 L HA 0.146 4.486 4.340 0.000 0.000 0.278 22 L C 1.715 178.618 176.870 0.055 0.000 1.113 22 L CA 0.159 55.050 54.840 0.085 0.000 0.849 22 L CB 0.344 42.451 42.059 0.081 0.000 1.155 22 L HN 0.488 nan 8.230 nan 0.000 0.452 23 T N -2.388 112.192 114.554 0.043 0.000 3.057 23 T HA 0.114 4.464 4.350 0.000 0.000 0.254 23 T C 0.242 174.956 174.700 0.024 0.000 1.094 23 T CA -0.013 62.105 62.100 0.031 0.000 1.088 23 T CB 0.198 69.081 68.868 0.025 0.000 0.934 23 T HN 0.506 nan 8.240 nan 0.000 0.497 24 D N -0.469 119.945 120.400 0.022 0.000 2.655 24 D HA 0.558 5.199 4.640 0.000 0.000 0.229 24 D C -1.839 174.463 176.300 0.004 0.000 1.229 24 D CA -0.534 53.477 54.000 0.017 0.000 0.807 24 D CB 2.469 43.277 40.800 0.014 0.000 1.514 24 D HN 0.003 nan 8.370 nan 0.000 0.444 25 V N 2.753 122.660 119.914 -0.012 0.000 2.623 25 V HA 0.630 4.751 4.120 0.000 0.000 0.304 25 V C -1.278 174.751 176.094 -0.108 0.000 1.054 25 V CA -0.760 61.474 62.300 -0.110 0.000 0.882 25 V CB 1.912 33.659 31.823 -0.128 0.000 1.002 25 V HN 0.670 nan 8.190 nan 0.000 0.424 26 W N 6.078 127.084 121.300 -0.491 0.000 2.998 26 W HA 0.816 5.476 4.660 0.000 0.000 0.335 26 W C -2.092 174.022 176.519 -0.674 0.000 1.110 26 W CA -0.750 56.346 57.345 -0.414 0.000 1.230 26 W CB 1.868 31.198 29.460 -0.217 0.000 1.405 26 W HN 0.397 nan 8.180 nan 0.000 0.493 27 F N 4.038 123.486 119.950 -0.835 0.000 2.540 27 F HA 0.550 5.077 4.527 0.000 0.000 0.317 27 F C 1.006 175.853 175.800 -1.587 0.000 1.104 27 F CA -0.517 56.930 58.000 -0.921 0.000 0.913 27 F CB 1.707 40.454 39.000 -0.422 0.000 1.170 27 F HN 0.508 nan 8.300 nan 0.000 0.450 28 A N 2.107 124.203 122.820 -1.208 0.000 1.929 28 A HA 0.047 4.367 4.320 0.000 0.000 0.216 28 A C 0.579 178.060 177.584 -0.171 0.000 1.176 28 A CA 0.885 52.466 52.037 -0.761 0.000 0.628 28 A CB -0.458 18.394 19.000 -0.246 0.000 0.816 28 A HN 0.424 nan 8.150 nan 0.000 0.444 29 F N 0.020 119.865 119.950 -0.176 0.000 2.495 29 F HA 0.295 4.822 4.527 0.000 0.000 0.365 29 F C -1.424 174.320 175.800 -0.094 0.000 1.090 29 F CA -2.505 55.439 58.000 -0.093 0.000 1.235 29 F CB 0.158 39.121 39.000 -0.062 0.000 1.119 29 F HN 0.027 nan 8.300 nan 0.000 0.562 30 P HA -0.221 nan 4.420 nan 0.000 0.216 30 P C 1.476 178.782 177.300 0.011 0.000 1.150 30 P CA 1.552 64.671 63.100 0.031 0.000 0.843 30 P CB 0.011 31.716 31.700 0.010 0.000 0.787 31 Q N -0.528 119.286 119.800 0.023 0.000 2.436 31 Q HA -0.046 4.294 4.340 0.000 0.000 0.209 31 Q C 1.584 177.589 176.000 0.009 0.000 0.965 31 Q CA 1.153 56.956 55.803 0.001 0.000 0.910 31 Q CB -0.907 27.833 28.738 0.003 0.000 0.980 31 Q HN 0.341 nan 8.270 nan 0.000 0.491 32 L N -0.077 121.161 121.223 0.026 0.000 2.616 32 L HA 0.138 4.478 4.340 0.000 0.000 0.229 32 L C 1.941 178.818 176.870 0.011 0.000 1.110 32 L CA -0.166 54.659 54.840 -0.025 0.000 0.884 32 L CB 0.050 41.916 42.059 -0.323 0.000 1.115 32 L HN -0.041 nan 8.230 nan 0.000 0.481 33 K N -0.153 120.248 120.400 0.002 0.000 2.147 33 K HA -0.155 4.166 4.320 0.000 0.000 0.205 33 K C 2.020 178.606 176.600 -0.024 0.000 1.049 33 K CA 1.454 57.754 56.287 0.022 0.000 0.936 33 K CB -0.423 32.062 32.500 -0.023 0.000 0.722 33 K HN 0.132 nan 8.250 nan 0.000 0.446 34 T N 0.095 114.539 114.554 -0.183 0.000 2.929 34 T HA -0.142 4.208 4.350 0.000 0.000 0.271 34 T C 1.261 175.781 174.700 -0.300 0.000 1.085 34 T CA 1.034 62.960 62.100 -0.290 0.000 1.125 34 T CB -0.124 68.471 68.868 -0.455 0.000 0.874 34 T HN 0.167 nan 8.240 nan 0.000 0.494 35 Y N 1.238 121.546 120.300 0.013 0.000 2.511 35 Y HA 0.248 4.799 4.550 0.000 0.000 0.279 35 Y C 2.476 178.442 175.900 0.110 0.000 1.157 35 Y CA -0.184 57.932 58.100 0.028 0.000 1.300 35 Y CB -0.339 38.091 38.460 -0.051 0.000 1.052 35 Y HN 0.346 nan 8.280 nan 0.000 0.529 36 Q N -0.353 119.596 119.800 0.249 0.000 2.020 36 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 36 Q C 2.267 178.311 176.000 0.074 0.000 0.982 36 Q CA 2.055 57.950 55.803 0.153 0.000 0.838 36 Q CB -0.298 28.500 28.738 0.100 0.000 0.899 36 Q HN 0.333 nan 8.270 nan 0.000 0.423 37 S N 0.840 116.571 115.700 0.051 0.000 2.402 37 S HA -0.190 4.281 4.470 0.000 0.000 0.229 37 S C 1.857 176.474 174.600 0.028 0.000 1.021 37 S CA 0.999 59.217 58.200 0.031 0.000 0.974 37 S CB -0.173 63.039 63.200 0.019 0.000 0.800 37 S HN 0.332 nan 8.310 nan 0.000 0.484 38 Q N 0.418 120.242 119.800 0.039 0.000 2.226 38 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 38 Q C 1.585 177.590 176.000 0.007 0.000 0.975 38 Q CA 0.970 56.796 55.803 0.039 0.000 0.866 38 Q CB -0.053 28.737 28.738 0.086 0.000 0.915 38 Q HN 0.486 nan 8.270 nan 0.000 0.440 39 L N 0.074 121.285 121.223 -0.020 0.000 2.554 39 L HA 0.235 4.575 4.340 0.000 0.000 0.225 39 L C 0.378 177.216 176.870 -0.054 0.000 1.104 39 L CA -0.409 54.360 54.840 -0.119 0.000 0.866 39 L CB 0.453 42.336 42.059 -0.293 0.000 1.047 39 L HN 0.138 nan 8.230 nan 0.000 0.468 40 I N 0.739 121.303 120.570 -0.010 0.000 2.598 40 I HA 0.020 4.190 4.170 0.000 0.000 0.284 40 I C 1.454 177.588 176.117 0.028 0.000 1.140 40 I CA 0.963 62.271 61.300 0.013 0.000 1.420 40 I CB 0.480 38.492 38.000 0.019 0.000 1.387 40 I HN 0.345 nan 8.210 nan 0.000 0.553 41 G N 3.908 112.737 108.800 0.047 0.000 2.225 41 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 41 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 41 G C 0.420 175.380 174.900 0.099 0.000 0.988 41 G CA -0.381 44.759 45.100 0.067 0.000 0.625 41 G HN 0.535 nan 8.290 nan 0.000 0.527 42 Q N 0.795 120.640 119.800 0.075 0.000 2.272 42 Q HA 0.526 4.866 4.340 0.000 0.000 0.192 42 Q C 0.572 176.679 176.000 0.179 0.000 1.059 42 Q CA 0.244 56.091 55.803 0.074 0.000 1.084 42 Q CB 0.708 29.443 28.738 -0.006 0.000 1.139 42 Q HN 0.900 nan 8.270 nan 0.000 0.593 43 H N -3.368 115.802 119.070 0.167 0.000 3.016 43 H HA 0.449 5.005 4.556 0.000 0.000 0.362 43 H C -0.916 174.571 175.328 0.264 0.000 1.233 43 H CA -0.952 55.206 56.048 0.184 0.000 1.124 43 H CB 0.336 30.165 29.762 0.111 0.000 1.850 43 H HN 0.216 nan 8.280 nan 0.000 0.549 44 V N 2.344 122.449 119.914 0.320 0.000 2.521 44 V HA -0.015 4.105 4.120 0.000 0.000 0.286 44 V C 1.654 177.866 176.094 0.196 0.000 1.034 44 V CA 0.889 63.264 62.300 0.125 0.000 1.045 44 V CB 0.999 32.829 31.823 0.013 0.000 0.974 44 V HN 1.036 nan 8.190 nan 0.000 0.480 45 T N 0.980 115.620 114.554 0.143 0.000 3.031 45 T HA 0.115 4.465 4.350 0.000 0.000 0.254 45 T C 0.451 175.327 174.700 0.294 0.000 1.060 45 T CA 0.754 63.006 62.100 0.254 0.000 1.135 45 T CB 0.071 69.084 68.868 0.241 0.000 0.896 45 T HN 0.888 nan 8.240 nan 0.000 0.472 46 H N -1.336 117.728 119.070 -0.010 0.000 3.024 46 H HA 0.546 5.103 4.556 0.000 0.000 0.324 46 H C -2.220 173.094 175.328 -0.023 0.000 1.347 46 H CA -1.368 54.666 56.048 -0.025 0.000 1.182 46 H CB 0.975 30.714 29.762 -0.039 0.000 1.889 46 H HN 0.027 nan 8.280 nan 0.000 0.528 47 V N 1.713 121.582 119.914 -0.074 0.000 2.313 47 V HA 0.205 4.325 4.120 0.000 0.000 0.278 47 V C 0.527 176.554 176.094 -0.111 0.000 1.017 47 V CA -0.494 61.689 62.300 -0.195 0.000 0.823 47 V CB 1.007 32.684 31.823 -0.244 0.000 1.010 47 V HN 0.777 nan 8.190 nan 0.000 0.443 48 E N 3.575 123.710 120.200 -0.108 0.000 2.313 48 E HA 0.574 4.924 4.350 0.000 0.000 0.272 48 E C -0.371 176.179 176.600 -0.083 0.000 1.038 48 E CA -0.380 56.010 56.400 -0.016 0.000 0.863 48 E CB 1.414 31.186 29.700 0.121 0.000 1.060 48 E HN 0.759 nan 8.360 nan 0.000 0.402 49 T N 1.524 116.037 114.554 -0.068 0.000 2.876 49 T HA 0.565 4.915 4.350 0.000 0.000 0.289 49 T C -0.325 174.345 174.700 -0.050 0.000 1.014 49 T CA -1.067 60.980 62.100 -0.089 0.000 0.986 49 T CB 1.289 70.084 68.868 -0.122 0.000 1.021 49 T HN 0.440 nan 8.240 nan 0.000 0.458 50 R N 1.804 122.294 120.500 -0.018 0.000 2.407 50 R HA 0.564 4.904 4.340 0.000 0.000 0.298 50 R C 1.049 177.385 176.300 0.059 0.000 1.166 50 R CA -0.323 55.789 56.100 0.020 0.000 1.006 50 R CB 1.040 31.377 30.300 0.060 0.000 1.145 50 R HN 1.210 nan 8.270 nan 0.000 0.538 51 G N 2.713 111.510 108.800 -0.006 0.000 2.591 51 G HA2 -0.420 3.540 3.960 0.000 0.000 0.298 51 G HA3 -0.420 3.540 3.960 0.000 0.000 0.298 51 G C 0.503 175.379 174.900 -0.041 0.000 1.195 51 G CA 0.299 45.403 45.100 0.007 0.000 0.989 51 G HN 0.548 nan 8.290 nan 0.000 0.551 52 K N 1.469 121.843 120.400 -0.042 0.000 2.404 52 K HA 0.548 4.868 4.320 0.000 0.000 0.194 52 K C 1.122 177.410 176.600 -0.519 0.000 1.023 52 K CA 0.541 56.656 56.287 -0.287 0.000 1.094 52 K CB 0.392 32.693 32.500 -0.332 0.000 0.841 52 K HN 0.756 nan 8.250 nan 0.000 0.523 53 A N 1.555 124.235 122.820 -0.233 0.000 2.366 53 A HA 0.351 4.671 4.320 0.000 0.000 0.272 53 A C -0.741 176.687 177.584 -0.261 0.000 1.135 53 A CA -0.393 51.471 52.037 -0.288 0.000 0.804 53 A CB 0.227 19.297 19.000 0.117 0.000 1.064 53 A HN 0.310 nan 8.150 nan 0.000 0.499 54 L N 3.393 124.400 121.223 -0.360 0.000 2.313 54 L HA 0.649 4.990 4.340 0.000 0.000 0.283 54 L C -1.284 175.418 176.870 -0.281 0.000 1.013 54 L CA -0.607 54.086 54.840 -0.245 0.000 0.816 54 L CB 1.172 43.145 42.059 -0.143 0.000 1.236 54 L HN 0.661 nan 8.230 nan 0.000 0.419 55 L N 4.932 125.988 121.223 -0.278 0.000 2.353 55 L HA 0.388 4.728 4.340 0.000 0.000 0.270 55 L C -0.390 176.157 176.870 -0.538 0.000 1.003 55 L CA -0.368 54.237 54.840 -0.392 0.000 0.862 55 L CB 1.637 43.461 42.059 -0.392 0.000 1.221 55 L HN 0.546 nan 8.230 nan 0.000 0.430 56 T N 1.893 116.140 114.554 -0.512 0.000 2.794 56 T HA 0.245 4.595 4.350 0.000 0.000 0.304 56 T C 0.020 174.186 174.700 -0.890 0.000 0.973 56 T CA -0.367 61.364 62.100 -0.615 0.000 0.972 56 T CB -0.380 68.191 68.868 -0.495 0.000 0.952 56 T HN 0.269 nan 8.240 nan 0.000 0.509 57 H N 3.019 121.679 119.070 -0.683 0.000 2.646 57 H HA 0.282 4.838 4.556 0.000 0.000 0.325 57 H C -0.238 174.750 175.328 -0.566 0.000 1.075 57 H CA 0.002 55.717 56.048 -0.555 0.000 1.421 57 H CB 0.548 29.996 29.762 -0.523 0.000 1.461 57 H HN 0.400 nan 8.280 nan 0.000 0.525 58 F N -0.170 119.800 119.950 0.033 0.000 2.497 58 F HA 0.078 4.605 4.527 0.000 0.000 0.331 58 F C 1.730 177.490 175.800 -0.067 0.000 1.060 58 F CA -0.855 57.129 58.000 -0.026 0.000 0.989 58 F CB 1.073 40.057 39.000 -0.026 0.000 1.245 58 F HN 0.449 nan 8.300 nan 0.000 0.486 59 S N -0.525 115.170 115.700 -0.008 0.000 2.603 59 S HA -0.111 4.359 4.470 0.000 0.000 0.229 59 S C 0.616 175.199 174.600 -0.027 0.000 0.972 59 S CA 0.646 58.744 58.200 -0.169 0.000 0.935 59 S CB -0.890 61.925 63.200 -0.642 0.000 0.769 59 S HN 0.689 nan 8.310 nan 0.000 0.536 60 N N 0.324 119.052 118.700 0.047 0.000 2.328 60 N HA 0.167 4.907 4.740 0.000 0.000 0.247 60 N C -0.703 174.853 175.510 0.077 0.000 1.165 60 N CA 0.046 53.127 53.050 0.051 0.000 0.873 60 N CB -0.231 38.280 38.487 0.039 0.000 1.125 60 N HN -0.006 nan 8.380 nan 0.000 0.513 61 D N -0.547 119.911 120.400 0.096 0.000 3.028 61 D HA -0.148 4.492 4.640 0.000 0.000 0.207 61 D C -0.578 175.789 176.300 0.112 0.000 1.100 61 D CA 0.626 54.685 54.000 0.099 0.000 0.995 61 D CB -1.300 39.542 40.800 0.070 0.000 1.108 61 D HN 0.430 nan 8.370 nan 0.000 0.421 62 L N -0.123 121.187 121.223 0.144 0.000 2.399 62 L HA 0.552 4.892 4.340 0.000 0.000 0.265 62 L C 0.662 177.654 176.870 0.203 0.000 1.089 62 L CA -0.006 54.915 54.840 0.136 0.000 0.802 62 L CB 1.581 43.691 42.059 0.085 0.000 1.180 62 L HN -0.176 nan 8.230 nan 0.000 0.454 63 T N 2.428 117.025 114.554 0.071 0.000 2.928 63 T HA 0.352 4.702 4.350 0.000 0.000 0.296 63 T C -0.771 173.893 174.700 -0.060 0.000 1.000 63 T CA -0.455 61.576 62.100 -0.114 0.000 0.989 63 T CB 1.718 70.416 68.868 -0.283 0.000 1.005 63 T HN 0.225 nan 8.240 nan 0.000 0.442 64 L N 4.367 125.566 121.223 -0.039 0.000 2.319 64 L HA 0.482 4.822 4.340 0.000 0.000 0.280 64 L C -0.773 176.089 176.870 -0.013 0.000 1.099 64 L CA -0.430 54.444 54.840 0.056 0.000 0.828 64 L CB 0.090 42.297 42.059 0.247 0.000 1.150 64 L HN 0.693 nan 8.230 nan 0.000 0.442 65 Y N 5.135 125.381 120.300 -0.090 0.000 2.327 65 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 65 Y C -0.178 175.723 175.900 0.001 0.000 1.035 65 Y CA -0.080 57.962 58.100 -0.097 0.000 1.165 65 Y CB 0.986 39.344 38.460 -0.169 0.000 1.181 65 Y HN 0.752 nan 8.280 nan 0.000 0.494 66 S N 5.552 120.998 115.700 -0.423 0.000 2.546 66 S HA 0.428 4.898 4.470 0.000 0.000 0.274 66 S C -1.836 172.514 174.600 -0.416 0.000 1.121 66 S CA -0.857 57.203 58.200 -0.233 0.000 0.887 66 S CB 1.828 65.045 63.200 0.028 0.000 1.094 66 S HN 0.850 nan 8.310 nan 0.000 0.474 67 H N 1.150 120.032 119.070 -0.313 0.000 2.840 67 H HA 0.460 5.016 4.556 0.000 0.000 0.340 67 H C -0.334 174.881 175.328 -0.189 0.000 1.004 67 H CA -0.600 55.272 56.048 -0.295 0.000 1.288 67 H CB 1.557 31.131 29.762 -0.314 0.000 1.607 67 H HN 0.899 nan 8.280 nan 0.000 0.522 68 N N 3.343 122.012 118.700 -0.050 0.000 2.412 68 N HA -0.074 4.666 4.740 0.000 0.000 0.184 68 N C 0.962 176.359 175.510 -0.188 0.000 1.101 68 N CA 0.060 53.058 53.050 -0.087 0.000 0.881 68 N CB 0.620 39.057 38.487 -0.083 0.000 0.969 68 N HN 0.633 nan 8.380 nan 0.000 0.459 69 Q N 0.078 119.928 119.800 0.083 0.000 1.669 69 Q HA -0.304 4.036 4.340 0.000 0.000 0.383 69 Q C 0.527 176.405 176.000 -0.204 0.000 0.879 69 Q CA 1.542 57.253 55.803 -0.153 0.000 0.787 69 Q CB -1.166 27.297 28.738 -0.460 0.000 3.896 69 Q HN 0.328 nan 8.270 nan 0.000 0.687 70 L N 0.450 121.481 121.223 -0.320 0.000 2.567 70 L HA 0.002 4.342 4.340 0.000 0.000 0.225 70 L C 1.350 178.223 176.870 0.004 0.000 1.119 70 L CA 0.782 55.585 54.840 -0.062 0.000 0.871 70 L CB -0.027 42.090 42.059 0.097 0.000 1.036 70 L HN 0.589 nan 8.230 nan 0.000 0.459 71 Y N -3.126 117.224 120.300 0.082 0.000 2.476 71 Y HA 0.486 5.036 4.550 0.000 0.000 0.261 71 Y C 0.994 176.927 175.900 0.056 0.000 1.077 71 Y CA -0.840 57.301 58.100 0.068 0.000 1.240 71 Y CB -0.867 37.631 38.460 0.064 0.000 1.317 71 Y HN -0.152 nan 8.280 nan 0.000 0.540 72 G N 1.525 110.356 108.800 0.052 0.000 2.503 72 G HA2 0.454 4.414 3.960 0.000 0.000 0.257 72 G HA3 0.454 4.414 3.960 0.000 0.000 0.257 72 G C -1.190 173.735 174.900 0.041 0.000 1.214 72 G CA -0.110 45.035 45.100 0.074 0.000 0.839 72 G HN 0.285 nan 8.290 nan 0.000 0.559 73 V N 2.076 122.005 119.914 0.025 0.000 2.891 73 V HA 0.591 4.711 4.120 0.000 0.000 0.304 73 V C -1.593 174.527 176.094 0.045 0.000 1.171 73 V CA -1.156 61.188 62.300 0.072 0.000 0.943 73 V CB 1.669 33.559 31.823 0.113 0.000 1.037 73 V HN 0.801 nan 8.190 nan 0.000 0.427 74 W N 5.693 127.051 121.300 0.097 0.000 2.381 74 W HA 0.742 5.402 4.660 0.000 0.000 0.329 74 W C 0.429 177.020 176.519 0.119 0.000 1.157 74 W CA -0.418 56.984 57.345 0.094 0.000 1.240 74 W CB 1.053 30.535 29.460 0.036 0.000 1.199 74 W HN 0.307 nan 8.180 nan 0.000 0.579 75 R N 1.663 122.411 120.500 0.414 0.000 2.686 75 R HA 0.596 4.936 4.340 0.000 0.000 0.286 75 R C -1.482 174.967 176.300 0.250 0.000 0.969 75 R CA -1.204 55.070 56.100 0.290 0.000 0.898 75 R CB 1.757 32.233 30.300 0.292 0.000 1.183 75 R HN 0.245 nan 8.270 nan 0.000 0.456 76 V N 3.166 123.177 119.914 0.162 0.000 2.398 76 V HA 0.437 4.557 4.120 0.000 0.000 0.286 76 V C 0.250 176.398 176.094 0.089 0.000 1.026 76 V CA -0.658 61.709 62.300 0.111 0.000 0.868 76 V CB 1.537 33.400 31.823 0.067 0.000 0.982 76 V HN 0.622 nan 8.190 nan 0.000 0.443 77 V N 0.967 120.929 119.914 0.080 0.000 3.102 77 V HA 0.720 4.840 4.120 0.000 0.000 0.312 77 V C -0.711 175.408 176.094 0.041 0.000 1.135 77 V CA -1.010 61.325 62.300 0.059 0.000 1.022 77 V CB 2.298 34.161 31.823 0.066 0.000 1.056 77 V HN 0.625 nan 8.190 nan 0.000 0.436 78 D N 1.411 121.828 120.400 0.029 0.000 2.341 78 D HA 0.299 4.939 4.640 0.000 0.000 0.245 78 D C 0.352 176.662 176.300 0.017 0.000 1.106 78 D CA 0.271 54.283 54.000 0.020 0.000 0.905 78 D CB 1.315 42.123 40.800 0.014 0.000 1.202 78 D HN 0.790 nan 8.370 nan 0.000 0.426 79 T N 0.871 115.433 114.554 0.014 0.000 2.908 79 T HA 0.357 4.707 4.350 0.000 0.000 0.301 79 T C 1.414 176.115 174.700 0.001 0.000 1.019 79 T CA 0.947 63.052 62.100 0.009 0.000 1.152 79 T CB 0.616 69.490 68.868 0.009 0.000 0.966 79 T HN 0.606 nan 8.240 nan 0.000 0.540 80 G N 2.864 111.660 108.800 -0.007 0.000 2.225 80 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 80 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 80 G C 0.034 174.926 174.900 -0.013 0.000 0.988 80 G CA -0.251 44.840 45.100 -0.015 0.000 0.625 80 G HN 0.649 nan 8.290 nan 0.000 0.527 81 E N 1.026 121.225 120.200 -0.002 0.000 2.277 81 E HA 0.606 4.956 4.350 0.000 0.000 0.274 81 E C 0.233 176.839 176.600 0.011 0.000 1.022 81 E CA 0.534 56.937 56.400 0.004 0.000 0.853 81 E CB 1.411 31.118 29.700 0.011 0.000 1.086 81 E HN 1.084 nan 8.360 nan 0.000 0.397 82 E N 1.925 122.133 120.200 0.013 0.000 2.640 82 E HA 0.372 4.722 4.350 0.000 0.000 0.360 82 E C -2.686 173.929 176.600 0.025 0.000 1.014 82 E CA -1.417 55.003 56.400 0.033 0.000 0.757 82 E CB 0.161 29.870 29.700 0.014 0.000 1.565 82 E HN 0.200 nan 8.360 nan 0.000 0.381 83 P HA 0.450 nan 4.420 nan 0.000 0.265 83 P C 0.455 177.750 177.300 -0.010 0.000 1.193 83 P CA 0.294 63.397 63.100 0.004 0.000 0.765 83 P CB 0.842 32.542 31.700 0.001 0.000 0.823 84 Q N 1.140 120.929 119.800 -0.018 0.000 2.304 84 Q HA 0.390 4.730 4.340 0.000 0.000 0.301 84 Q C 0.316 176.279 176.000 -0.061 0.000 1.063 84 Q CA 0.609 56.395 55.803 -0.028 0.000 0.947 84 Q CB -0.218 28.506 28.738 -0.024 0.000 1.201 84 Q HN 0.623 nan 8.270 nan 0.000 0.389 85 T N -0.626 113.883 114.554 -0.074 0.000 2.889 85 T HA 0.430 4.780 4.350 0.000 0.000 0.315 85 T C 0.663 175.312 174.700 -0.085 0.000 1.291 85 T CA 0.361 62.380 62.100 -0.133 0.000 1.028 85 T CB 1.845 70.521 68.868 -0.320 0.000 1.235 85 T HN 0.816 nan 8.240 nan 0.000 0.491 86 T N 1.765 116.273 114.554 -0.078 0.000 3.113 86 T HA 0.232 4.583 4.350 0.000 0.000 0.256 86 T C 0.803 175.491 174.700 -0.021 0.000 1.131 86 T CA 0.403 62.481 62.100 -0.036 0.000 1.074 86 T CB -0.274 68.578 68.868 -0.028 0.000 0.944 86 T HN 0.492 nan 8.240 nan 0.000 0.516 87 R N 0.847 121.307 120.500 -0.066 0.000 2.641 87 R HA 0.353 4.693 4.340 0.000 0.000 0.269 87 R C -0.388 176.021 176.300 0.182 0.000 1.074 87 R CA -0.344 55.762 56.100 0.009 0.000 1.133 87 R CB 0.894 31.120 30.300 -0.123 0.000 1.029 87 R HN 0.114 nan 8.270 nan 0.000 0.488 88 V N 4.759 124.797 119.914 0.207 0.000 2.461 88 V HA 0.110 4.230 4.120 0.000 0.000 0.275 88 V C -0.396 175.852 176.094 0.256 0.000 1.047 88 V CA -0.516 61.912 62.300 0.212 0.000 0.955 88 V CB 1.013 32.919 31.823 0.139 0.000 0.988 88 V HN 0.444 nan 8.190 nan 0.000 0.471 89 L N 8.619 129.940 121.223 0.164 0.000 2.367 89 L HA 0.451 4.792 4.340 0.000 0.000 0.275 89 L C 1.107 178.015 176.870 0.063 0.000 1.129 89 L CA 0.731 55.486 54.840 -0.141 0.000 0.839 89 L CB 0.706 42.629 42.059 -0.227 0.000 1.133 89 L HN 0.673 nan 8.230 nan 0.000 0.453 90 R N 3.285 123.727 120.500 -0.096 0.000 2.310 90 R HA 0.389 4.729 4.340 0.000 0.000 0.199 90 R C -0.849 175.360 176.300 -0.151 0.000 0.891 90 R CA 0.283 56.285 56.100 -0.164 0.000 1.060 90 R CB 0.658 30.770 30.300 -0.312 0.000 1.188 90 R HN 0.465 nan 8.270 nan 0.000 0.607 91 V N 1.465 121.313 119.914 -0.109 0.000 2.851 91 V HA 0.358 4.478 4.120 0.000 0.000 0.307 91 V C -0.833 175.264 176.094 0.004 0.000 1.129 91 V CA -1.095 61.175 62.300 -0.051 0.000 0.932 91 V CB 3.028 34.831 31.823 -0.033 0.000 1.024 91 V HN -0.035 nan 8.190 nan 0.000 0.426 92 K N 4.232 124.665 120.400 0.054 0.000 2.426 92 K HA 0.745 5.065 4.320 0.000 0.000 0.254 92 K C -1.888 174.719 176.600 0.010 0.000 0.936 92 K CA -0.657 55.656 56.287 0.043 0.000 0.801 92 K CB 1.674 34.190 32.500 0.026 0.000 1.139 92 K HN 0.674 nan 8.250 nan 0.000 0.424 93 L N 4.593 125.871 121.223 0.091 0.000 2.342 93 L HA 0.369 4.710 4.340 0.000 0.000 0.276 93 L C -0.535 176.384 176.870 0.082 0.000 0.997 93 L CA -0.632 54.266 54.840 0.096 0.000 0.838 93 L CB 1.796 43.970 42.059 0.191 0.000 1.224 93 L HN 0.635 nan 8.230 nan 0.000 0.416 94 Q N 2.704 122.536 119.800 0.054 0.000 2.312 94 Q HA 0.641 4.981 4.340 0.000 0.000 0.263 94 Q C -0.604 175.424 176.000 0.046 0.000 0.995 94 Q CA -0.509 55.319 55.803 0.041 0.000 0.853 94 Q CB 2.308 31.058 28.738 0.020 0.000 1.300 94 Q HN 0.689 nan 8.270 nan 0.000 0.448 95 T N -0.659 113.920 114.554 0.042 0.000 2.807 95 T HA 0.655 5.005 4.350 0.000 0.000 0.277 95 T C 0.895 175.611 174.700 0.027 0.000 1.006 95 T CA -0.112 62.012 62.100 0.040 0.000 1.006 95 T CB 0.882 69.777 68.868 0.045 0.000 1.274 95 T HN 0.591 nan 8.240 nan 0.000 0.569 96 A N 0.713 123.547 122.820 0.023 0.000 1.940 96 A HA -0.048 4.272 4.320 0.000 0.000 0.219 96 A C 1.890 179.482 177.584 0.013 0.000 1.176 96 A CA 2.216 54.262 52.037 0.016 0.000 0.631 96 A CB -0.984 18.023 19.000 0.013 0.000 0.814 96 A HN 0.964 nan 8.150 nan 0.000 0.446 97 D N -2.377 118.032 120.400 0.014 0.000 2.531 97 D HA 0.099 4.739 4.640 0.000 0.000 0.263 97 D C 0.335 176.644 176.300 0.015 0.000 1.057 97 D CA 0.387 54.394 54.000 0.011 0.000 0.909 97 D CB 0.028 40.833 40.800 0.008 0.000 1.236 97 D HN 0.112 nan 8.370 nan 0.000 0.494 98 K N 0.173 120.585 120.400 0.019 0.000 2.328 98 K HA 0.622 4.942 4.320 0.000 0.000 0.246 98 K C -0.721 175.899 176.600 0.033 0.000 0.955 98 K CA -0.451 55.850 56.287 0.024 0.000 0.817 98 K CB 2.230 34.743 32.500 0.021 0.000 1.208 98 K HN -0.070 nan 8.250 nan 0.000 0.432 99 T N 1.837 116.416 114.554 0.042 0.000 2.876 99 T HA 0.592 4.942 4.350 0.000 0.000 0.289 99 T C -0.127 174.624 174.700 0.086 0.000 1.014 99 T CA -0.755 61.378 62.100 0.056 0.000 0.986 99 T CB 1.092 69.984 68.868 0.041 0.000 1.021 99 T HN 0.562 nan 8.240 nan 0.000 0.458 100 I N 0.712 121.354 120.570 0.120 0.000 2.441 100 I HA 0.754 4.924 4.170 0.000 0.000 0.295 100 I C -1.372 174.922 176.117 0.295 0.000 0.994 100 I CA -1.126 60.302 61.300 0.213 0.000 1.144 100 I CB 1.328 39.421 38.000 0.156 0.000 1.314 100 I HN 0.411 nan 8.210 nan 0.000 0.445 101 L N 6.243 127.653 121.223 0.312 0.000 2.381 101 L HA 0.515 4.855 4.340 0.000 0.000 0.274 101 L C -0.989 175.794 176.870 -0.143 0.000 0.988 101 L CA -0.788 54.071 54.840 0.033 0.000 0.824 101 L CB 2.118 44.142 42.059 -0.058 0.000 1.263 101 L HN 0.549 nan 8.230 nan 0.000 0.410 102 L N 3.683 124.544 121.223 -0.603 0.000 2.287 102 L HA 0.504 4.844 4.340 0.000 0.000 0.287 102 L C -1.174 175.314 176.870 -0.636 0.000 1.022 102 L CA 0.030 54.269 54.840 -1.002 0.000 0.814 102 L CB 0.673 41.796 42.059 -1.559 0.000 1.217 102 L HN 0.260 nan 8.230 nan 0.000 0.420 103 Y N 4.061 124.194 120.300 -0.278 0.000 2.361 103 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 103 Y C 1.507 177.363 175.900 -0.075 0.000 1.101 103 Y CA 0.436 58.465 58.100 -0.119 0.000 1.137 103 Y CB 1.919 40.348 38.460 -0.051 0.000 1.207 103 Y HN 0.841 nan 8.280 nan 0.000 0.463 104 S N -0.734 115.059 115.700 0.156 0.000 1.929 104 S HA -0.282 4.188 4.470 0.000 0.000 0.234 104 S C 0.563 175.330 174.600 0.277 0.000 1.022 104 S CA 0.662 58.977 58.200 0.191 0.000 1.520 104 S CB -1.585 61.755 63.200 0.233 0.000 1.942 104 S HN 1.040 nan 8.310 nan 0.000 0.555 105 A N 1.442 124.368 122.820 0.177 0.000 2.531 105 A HA 0.502 4.822 4.320 0.000 0.000 0.236 105 A C 1.221 178.968 177.584 0.272 0.000 1.062 105 A CA 0.712 52.869 52.037 0.199 0.000 0.760 105 A CB 0.149 19.138 19.000 -0.019 0.000 0.995 105 A HN 1.265 nan 8.150 nan 0.000 0.501 106 S N 0.161 116.092 115.700 0.385 0.000 2.505 106 S HA 0.118 4.588 4.470 0.000 0.000 0.216 106 S C -0.112 174.721 174.600 0.388 0.000 1.018 106 S CA 0.036 58.494 58.200 0.431 0.000 0.911 106 S CB 0.155 63.574 63.200 0.366 0.000 0.818 106 S HN 0.646 nan 8.310 nan 0.000 0.497 107 D N 2.268 122.831 120.400 0.272 0.000 2.485 107 D HA 0.483 5.124 4.640 0.000 0.000 0.221 107 D C -0.799 175.685 176.300 0.307 0.000 1.112 107 D CA 0.064 54.224 54.000 0.267 0.000 0.911 107 D CB 0.767 41.680 40.800 0.188 0.000 1.019 107 D HN 0.410 nan 8.370 nan 0.000 0.516 108 I N 1.831 122.625 120.570 0.373 0.000 2.534 108 I HA 0.256 4.426 4.170 0.000 0.000 0.288 108 I C -0.202 176.089 176.117 0.290 0.000 1.077 108 I CA -0.705 60.768 61.300 0.288 0.000 1.051 108 I CB 2.124 40.196 38.000 0.118 0.000 1.234 108 I HN 0.158 nan 8.210 nan 0.000 0.425 109 E N 5.510 125.847 120.200 0.229 0.000 2.412 109 E HA 0.597 4.947 4.350 0.000 0.000 0.279 109 E C -1.603 175.002 176.600 0.008 0.000 0.984 109 E CA -1.155 55.313 56.400 0.114 0.000 0.788 109 E CB 2.487 32.261 29.700 0.123 0.000 1.277 109 E HN 0.367 nan 8.360 nan 0.000 0.455 110 M N 2.427 121.959 119.600 -0.115 0.000 2.157 110 M HA 0.396 4.876 4.480 0.000 0.000 0.354 110 M C -1.768 174.441 176.300 -0.153 0.000 1.170 110 M CA -0.493 54.644 55.300 -0.271 0.000 1.060 110 M CB 0.868 32.980 32.600 -0.814 0.000 1.615 110 M HN 0.565 nan 8.290 nan 0.000 0.460 111 L N 5.387 126.551 121.223 -0.099 0.000 2.329 111 L HA 0.611 4.951 4.340 0.000 0.000 0.279 111 L C 0.255 177.110 176.870 -0.025 0.000 1.014 111 L CA -1.108 53.709 54.840 -0.039 0.000 0.814 111 L CB 1.325 43.370 42.059 -0.023 0.000 1.257 111 L HN 0.616 nan 8.230 nan 0.000 0.424 112 R N 2.440 122.944 120.500 0.006 0.000 2.577 112 R HA 0.225 4.565 4.340 0.000 0.000 0.269 112 R C -1.656 174.669 176.300 0.042 0.000 1.084 112 R CA -1.781 54.337 56.100 0.029 0.000 1.163 112 R CB 0.400 30.723 30.300 0.038 0.000 1.100 112 R HN 0.295 nan 8.270 nan 0.000 0.547 113 P HA -0.203 nan 4.420 nan 0.000 0.216 113 P C 1.028 178.359 177.300 0.052 0.000 1.153 113 P CA 1.384 64.521 63.100 0.061 0.000 0.858 113 P CB 0.151 31.885 31.700 0.057 0.000 0.789 114 E N 0.497 120.722 120.200 0.043 0.000 2.153 114 E HA -0.233 4.117 4.350 0.000 0.000 0.194 114 E C 1.659 178.284 176.600 0.042 0.000 0.988 114 E CA 1.336 57.758 56.400 0.037 0.000 0.811 114 E CB -1.171 28.547 29.700 0.030 0.000 0.746 114 E HN 0.418 nan 8.360 nan 0.000 0.466 115 Q N 0.322 120.149 119.800 0.045 0.000 2.435 115 Q HA 0.119 4.459 4.340 0.000 0.000 0.207 115 Q C 2.329 178.369 176.000 0.068 0.000 0.956 115 Q CA 0.324 56.161 55.803 0.056 0.000 0.917 115 Q CB -0.093 28.678 28.738 0.055 0.000 0.997 115 Q HN 0.296 nan 8.270 nan 0.000 0.497 116 L N 0.257 121.516 121.223 0.060 0.000 2.353 116 L HA -0.129 4.211 4.340 0.000 0.000 0.220 116 L C 2.127 179.038 176.870 0.069 0.000 1.133 116 L CA 1.402 56.282 54.840 0.067 0.000 0.798 116 L CB -0.376 41.737 42.059 0.091 0.000 0.922 116 L HN 0.370 nan 8.230 nan 0.000 0.445 117 T N -7.043 107.547 114.554 0.060 0.000 2.971 117 T HA 0.009 4.360 4.350 0.000 0.000 0.252 117 T C 1.536 176.266 174.700 0.049 0.000 1.022 117 T CA 0.579 62.708 62.100 0.049 0.000 0.980 117 T CB 0.059 68.947 68.868 0.034 0.000 1.044 117 T HN 0.294 nan 8.240 nan 0.000 0.501 118 T N -1.371 113.217 114.554 0.056 0.000 2.990 118 T HA 0.166 4.516 4.350 0.000 0.000 0.250 118 T C 0.756 175.483 174.700 0.045 0.000 1.041 118 T CA -0.371 61.752 62.100 0.038 0.000 1.010 118 T CB -0.599 68.282 68.868 0.022 0.000 1.003 118 T HN 0.529 nan 8.240 nan 0.000 0.499 119 H N 3.395 122.446 119.070 -0.032 0.000 3.064 119 H HA 0.054 4.610 4.556 0.000 0.000 0.329 119 H C -1.830 173.477 175.328 -0.036 0.000 1.020 119 H CA -0.859 55.149 56.048 -0.066 0.000 1.402 119 H CB 1.206 30.893 29.762 -0.124 0.000 1.379 119 H HN 0.004 nan 8.280 nan 0.000 0.594 120 P HA -0.179 nan 4.420 nan 0.000 0.216 120 P C 1.400 178.733 177.300 0.056 0.000 1.150 120 P CA 1.188 64.196 63.100 -0.153 0.000 0.837 120 P CB -0.138 31.437 31.700 -0.209 0.000 0.786 121 F N -0.041 119.965 119.950 0.094 0.000 2.149 121 F HA -0.044 4.483 4.527 0.000 0.000 0.294 121 F C 1.971 177.915 175.800 0.241 0.000 1.095 121 F CA 1.194 59.332 58.000 0.231 0.000 1.276 121 F CB -0.813 38.410 39.000 0.371 0.000 1.023 121 F HN -0.291 nan 8.300 nan 0.000 0.480 122 L N 0.083 121.517 121.223 0.352 0.000 2.131 122 L HA -0.207 4.133 4.340 0.000 0.000 0.210 122 L C 2.536 179.414 176.870 0.013 0.000 1.092 122 L CA 1.262 56.178 54.840 0.127 0.000 0.759 122 L CB -0.865 41.290 42.059 0.160 0.000 0.903 122 L HN 0.268 nan 8.230 nan 0.000 0.435 123 Q N 0.850 120.669 119.800 0.031 0.000 2.172 123 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 123 Q C 2.201 178.173 176.000 -0.047 0.000 0.964 123 Q CA 1.371 57.172 55.803 -0.004 0.000 0.855 123 Q CB 0.142 28.884 28.738 0.006 0.000 0.918 123 Q HN 0.439 nan 8.270 nan 0.000 0.444 124 R N 0.317 120.759 120.500 -0.097 0.000 2.223 124 R HA 0.064 4.404 4.340 0.000 0.000 0.198 124 R C 0.714 176.921 176.300 -0.154 0.000 0.984 124 R CA 0.370 56.411 56.100 -0.098 0.000 1.018 124 R CB 0.245 30.490 30.300 -0.091 0.000 0.945 124 R HN 0.097 nan 8.270 nan 0.000 0.479 125 V N -0.089 119.647 119.914 -0.296 0.000 2.740 125 V HA 0.402 4.522 4.120 0.000 0.000 0.303 125 V C 0.790 176.804 176.094 -0.134 0.000 1.054 125 V CA -0.315 61.802 62.300 -0.306 0.000 1.106 125 V CB 0.972 32.549 31.823 -0.410 0.000 0.957 125 V HN 0.200 nan 8.190 nan 0.000 0.486 126 G N 3.348 112.086 108.800 -0.102 0.000 2.525 126 G HA2 0.589 4.549 3.960 0.000 0.000 0.287 126 G HA3 0.589 4.549 3.960 0.000 0.000 0.287 126 G C -2.712 172.118 174.900 -0.117 0.000 1.350 126 G CA -1.509 43.540 45.100 -0.086 0.000 1.039 126 G HN 0.737 nan 8.290 nan 0.000 0.513 127 P HA 0.100 nan 4.420 nan 0.000 0.267 127 P C -0.664 176.543 177.300 -0.156 0.000 1.200 127 P CA -0.096 62.925 63.100 -0.132 0.000 0.772 127 P CB 0.667 32.279 31.700 -0.148 0.000 0.855 128 D N 1.478 121.804 120.400 -0.123 0.000 2.249 128 D HA 0.024 4.664 4.640 0.000 0.000 0.246 128 D C 1.278 177.497 176.300 -0.135 0.000 1.114 128 D CA -0.366 53.562 54.000 -0.121 0.000 0.854 128 D CB 1.298 42.039 40.800 -0.097 0.000 1.132 128 D HN 0.114 nan 8.370 nan 0.000 0.461 129 V N 2.832 122.660 119.914 -0.143 0.000 2.594 129 V HA -0.155 3.965 4.120 0.000 0.000 0.253 129 V C 1.829 177.856 176.094 -0.113 0.000 1.069 129 V CA 1.187 63.408 62.300 -0.132 0.000 1.082 129 V CB -0.735 31.015 31.823 -0.121 0.000 0.680 129 V HN 0.564 nan 8.190 nan 0.000 0.469 130 L N 0.485 121.627 121.223 -0.136 0.000 2.591 130 L HA 0.272 4.612 4.340 0.000 0.000 0.228 130 L C 0.865 177.658 176.870 -0.129 0.000 1.133 130 L CA 0.151 54.896 54.840 -0.157 0.000 0.880 130 L CB -0.373 41.517 42.059 -0.283 0.000 1.033 130 L HN 0.304 nan 8.230 nan 0.000 0.450 131 D N 2.002 122.338 120.400 -0.106 0.000 2.358 131 D HA 0.042 4.682 4.640 0.000 0.000 0.258 131 D C -1.355 174.907 176.300 -0.063 0.000 1.223 131 D CA -1.981 51.970 54.000 -0.082 0.000 0.886 131 D CB 1.399 42.152 40.800 -0.077 0.000 1.120 131 D HN -0.041 nan 8.370 nan 0.000 0.482 132 P HA -0.084 nan 4.420 nan 0.000 0.226 132 P C 0.614 177.895 177.300 -0.032 0.000 1.153 132 P CA 0.462 63.545 63.100 -0.029 0.000 0.777 132 P CB 0.429 32.121 31.700 -0.014 0.000 0.794 133 N N -0.277 118.401 118.700 -0.037 0.000 2.512 133 N HA -0.027 4.713 4.740 0.000 0.000 0.183 133 N C 0.653 176.136 175.510 -0.044 0.000 1.073 133 N CA 0.216 53.245 53.050 -0.035 0.000 0.911 133 N CB -0.493 37.974 38.487 -0.033 0.000 0.964 133 N HN 0.202 nan 8.380 nan 0.000 0.447 134 L N 1.692 122.881 121.223 -0.058 0.000 2.319 134 L HA 0.216 4.556 4.340 0.000 0.000 0.280 134 L C 0.412 177.236 176.870 -0.076 0.000 1.099 134 L CA -0.122 54.674 54.840 -0.073 0.000 0.828 134 L CB 0.555 42.556 42.059 -0.096 0.000 1.150 134 L HN 0.061 nan 8.230 nan 0.000 0.442 135 T N 2.200 116.707 114.554 -0.078 0.000 2.940 135 T HA 0.564 4.914 4.350 0.000 0.000 0.288 135 T C -2.046 172.575 174.700 -0.131 0.000 1.033 135 T CA -1.879 60.167 62.100 -0.088 0.000 1.033 135 T CB 1.447 70.278 68.868 -0.062 0.000 1.079 135 T HN 0.418 nan 8.240 nan 0.000 0.496 136 P HA -0.057 nan 4.420 nan 0.000 0.218 136 P C 1.104 178.301 177.300 -0.172 0.000 1.148 136 P CA 1.020 63.934 63.100 -0.309 0.000 0.822 136 P CB 0.088 31.332 31.700 -0.761 0.000 0.784 137 E N -0.788 119.348 120.200 -0.106 0.000 2.077 137 E HA -0.110 4.240 4.350 0.000 0.000 0.193 137 E C 2.015 178.598 176.600 -0.028 0.000 0.989 137 E CA 0.906 57.282 56.400 -0.041 0.000 0.800 137 E CB -1.190 28.499 29.700 -0.018 0.000 0.746 137 E HN 0.014 nan 8.360 nan 0.000 0.452 138 V N 0.217 120.106 119.914 -0.041 0.000 2.427 138 V HA -0.205 3.915 4.120 0.000 0.000 0.248 138 V C 2.152 178.229 176.094 -0.028 0.000 1.051 138 V CA 1.198 63.481 62.300 -0.028 0.000 1.048 138 V CB -0.294 31.505 31.823 -0.039 0.000 0.666 138 V HN 0.145 nan 8.190 nan 0.000 0.456 139 V N -0.189 119.687 119.914 -0.063 0.000 2.343 139 V HA -0.273 3.848 4.120 0.000 0.000 0.247 139 V C 2.404 178.514 176.094 0.026 0.000 1.051 139 V CA 1.981 64.245 62.300 -0.060 0.000 1.036 139 V CB -0.696 31.063 31.823 -0.107 0.000 0.654 139 V HN 0.544 nan 8.190 nan 0.000 0.451 140 K N -0.019 120.391 120.400 0.016 0.000 2.057 140 K HA -0.215 4.105 4.320 0.000 0.000 0.207 140 K C 2.145 178.797 176.600 0.086 0.000 1.049 140 K CA 1.815 58.136 56.287 0.057 0.000 0.931 140 K CB -0.226 32.298 32.500 0.040 0.000 0.714 140 K HN 0.547 nan 8.250 nan 0.000 0.440 141 E N 0.304 120.545 120.200 0.069 0.000 2.110 141 E HA -0.209 4.141 4.350 0.000 0.000 0.193 141 E C 2.151 178.835 176.600 0.140 0.000 0.988 141 E CA 0.962 57.414 56.400 0.086 0.000 0.804 141 E CB -0.003 29.732 29.700 0.059 0.000 0.745 141 E HN 0.199 nan 8.360 nan 0.000 0.458 142 R N 0.733 121.330 120.500 0.162 0.000 2.066 142 R HA -0.104 4.236 4.340 0.000 0.000 0.232 142 R C 2.364 178.916 176.300 0.420 0.000 1.131 142 R CA 0.868 57.143 56.100 0.291 0.000 0.955 142 R CB -0.174 30.232 30.300 0.176 0.000 0.851 142 R HN 0.131 nan 8.270 nan 0.000 0.432 143 L N 0.571 121.999 121.223 0.341 0.000 2.043 143 L HA -0.219 4.121 4.340 0.000 0.000 0.212 143 L C 2.147 179.158 176.870 0.235 0.000 1.075 143 L CA 1.307 56.316 54.840 0.282 0.000 0.752 143 L CB -0.235 41.950 42.059 0.210 0.000 0.891 143 L HN 0.296 nan 8.230 nan 0.000 0.432 144 L N -0.740 120.596 121.223 0.187 0.000 2.558 144 L HA 0.048 4.388 4.340 0.000 0.000 0.225 144 L C 1.403 178.348 176.870 0.125 0.000 1.128 144 L CA -0.375 54.547 54.840 0.136 0.000 0.868 144 L CB -0.271 41.850 42.059 0.102 0.000 1.006 144 L HN 0.281 nan 8.230 nan 0.000 0.454 145 S N -0.622 115.178 115.700 0.167 0.000 2.573 145 S HA 0.105 4.576 4.470 0.000 0.000 0.277 145 S C -1.646 172.992 174.600 0.064 0.000 1.346 145 S CA -1.037 57.234 58.200 0.119 0.000 1.034 145 S CB 0.748 64.047 63.200 0.164 0.000 0.879 145 S HN -0.107 nan 8.310 nan 0.000 0.528 146 P HA -0.137 nan 4.420 nan 0.000 0.216 146 P C 1.612 178.859 177.300 -0.089 0.000 1.150 146 P CA 1.179 64.263 63.100 -0.027 0.000 0.843 146 P CB 0.021 31.700 31.700 -0.034 0.000 0.787 147 R N -1.463 118.926 120.500 -0.185 0.000 2.120 147 R HA -0.085 4.255 4.340 0.000 0.000 0.234 147 R C 1.037 177.024 176.300 -0.522 0.000 1.123 147 R CA 1.504 57.342 56.100 -0.437 0.000 0.975 147 R CB -0.308 29.576 30.300 -0.693 0.000 0.866 147 R HN 0.166 nan 8.270 nan 0.000 0.446 148 F N -0.357 119.612 119.950 0.033 0.000 2.746 148 F HA 0.245 4.772 4.527 0.000 0.000 0.313 148 F C 1.778 177.563 175.800 -0.024 0.000 1.095 148 F CA -0.341 57.654 58.000 -0.007 0.000 1.224 148 F CB 0.167 39.167 39.000 -0.001 0.000 1.060 148 F HN -0.038 nan 8.300 nan 0.000 0.584 149 R N -0.009 120.575 120.500 0.141 0.000 2.237 149 R HA -0.081 4.259 4.340 0.000 0.000 0.219 149 R C 0.973 177.294 176.300 0.034 0.000 1.080 149 R CA 1.645 57.803 56.100 0.098 0.000 0.995 149 R CB -0.594 29.751 30.300 0.075 0.000 0.875 149 R HN 0.139 nan 8.270 nan 0.000 0.462 150 N N 0.475 119.182 118.700 0.011 0.000 2.235 150 N HA 0.042 4.783 4.740 0.000 0.000 0.209 150 N C -0.649 174.833 175.510 -0.047 0.000 1.122 150 N CA -0.265 52.767 53.050 -0.029 0.000 0.845 150 N CB 0.442 38.911 38.487 -0.030 0.000 1.004 150 N HN 0.023 nan 8.380 nan 0.000 0.499 151 R N 1.102 121.589 120.500 -0.021 0.000 2.297 151 R HA 0.119 4.459 4.340 0.000 0.000 0.308 151 R C -0.197 176.036 176.300 -0.112 0.000 1.029 151 R CA -0.350 55.734 56.100 -0.026 0.000 0.929 151 R CB 0.868 31.200 30.300 0.054 0.000 1.046 151 R HN 0.420 nan 8.270 nan 0.000 0.461 152 Q N 2.121 121.843 119.800 -0.130 0.000 2.337 152 Q HA -0.027 4.313 4.340 0.000 0.000 0.270 152 Q C 0.252 176.213 176.000 -0.065 0.000 1.002 152 Q CA -0.033 55.649 55.803 -0.203 0.000 0.888 152 Q CB 0.482 29.124 28.738 -0.160 0.000 1.222 152 Q HN 0.385 nan 8.270 nan 0.000 0.400 153 F N 2.361 122.273 119.950 -0.064 0.000 2.216 153 F HA -0.146 4.381 4.527 0.000 0.000 0.300 153 F C 2.138 177.906 175.800 -0.054 0.000 1.085 153 F CA 0.937 58.903 58.000 -0.056 0.000 1.326 153 F CB -1.311 37.697 39.000 0.013 0.000 1.027 153 F HN 0.781 nan 8.300 nan 0.000 0.497 154 A N 0.460 123.322 122.820 0.071 0.000 1.884 154 A HA -0.191 4.129 4.320 0.000 0.000 0.219 154 A C 2.621 180.208 177.584 0.005 0.000 1.197 154 A CA 2.356 54.369 52.037 -0.041 0.000 0.637 154 A CB -1.486 17.416 19.000 -0.162 0.000 0.827 154 A HN 0.411 nan 8.150 nan 0.000 0.450 155 G N -1.474 107.331 108.800 0.008 0.000 2.595 155 G HA2 0.151 4.111 3.960 0.000 0.000 0.213 155 G HA3 0.151 4.111 3.960 0.000 0.000 0.213 155 G C 1.399 176.331 174.900 0.054 0.000 1.141 155 G CA 0.751 45.869 45.100 0.030 0.000 0.806 155 G HN 0.435 nan 8.290 nan 0.000 0.530 156 L N 0.338 121.587 121.223 0.043 0.000 2.042 156 L HA 0.070 4.410 4.340 0.000 0.000 0.210 156 L C 2.161 179.054 176.870 0.038 0.000 1.076 156 L CA 1.380 56.209 54.840 -0.019 0.000 0.749 156 L CB -0.288 41.689 42.059 -0.138 0.000 0.893 156 L HN 0.098 nan 8.230 nan 0.000 0.432 157 L N -0.883 120.388 121.223 0.080 0.000 2.610 157 L HA 0.001 4.341 4.340 0.000 0.000 0.232 157 L C 1.708 178.650 176.870 0.121 0.000 1.149 157 L CA 1.041 55.958 54.840 0.128 0.000 0.872 157 L CB -0.478 41.645 42.059 0.107 0.000 0.992 157 L HN 0.259 nan 8.230 nan 0.000 0.447 158 L N -1.865 119.425 121.223 0.112 0.000 2.638 158 L HA 0.183 4.523 4.340 0.000 0.000 0.232 158 L C 0.388 177.333 176.870 0.124 0.000 1.099 158 L CA -0.142 54.764 54.840 0.108 0.000 0.883 158 L CB 0.185 42.305 42.059 0.102 0.000 1.136 158 L HN 0.043 nan 8.230 nan 0.000 0.492 159 D N 0.817 121.299 120.400 0.137 0.000 2.336 159 D HA 0.023 4.663 4.640 0.000 0.000 0.249 159 D C 0.893 177.286 176.300 0.155 0.000 1.213 159 D CA 0.003 54.093 54.000 0.152 0.000 0.870 159 D CB 1.245 42.141 40.800 0.160 0.000 1.076 159 D HN -0.003 nan 8.370 nan 0.000 0.483 160 Q N 2.745 122.634 119.800 0.148 0.000 2.436 160 Q HA -0.028 4.312 4.340 0.000 0.000 0.209 160 Q C 1.497 177.509 176.000 0.019 0.000 0.965 160 Q CA 0.459 56.321 55.803 0.098 0.000 0.910 160 Q CB -0.039 28.812 28.738 0.187 0.000 0.980 160 Q HN 0.618 nan 8.270 nan 0.000 0.491 161 A N -0.185 122.682 122.820 0.079 0.000 2.119 161 A HA -0.087 4.233 4.320 0.000 0.000 0.217 161 A C 1.671 179.353 177.584 0.164 0.000 1.153 161 A CA 0.455 52.559 52.037 0.111 0.000 0.692 161 A CB -0.372 18.743 19.000 0.192 0.000 0.799 161 A HN 0.304 nan 8.150 nan 0.000 0.458 162 F N -0.081 119.802 119.950 -0.111 0.000 2.084 162 F HA 0.383 4.910 4.527 0.000 0.000 0.283 162 F C 0.330 175.953 175.800 -0.296 0.000 1.141 162 F CA 0.600 58.311 58.000 -0.482 0.000 1.146 162 F CB -0.127 38.525 39.000 -0.579 0.000 1.035 162 F HN -0.015 nan 8.300 nan 0.000 0.485 163 L N 0.849 121.756 121.223 -0.527 0.000 2.376 163 L HA 0.556 4.897 4.340 0.000 0.000 0.275 163 L C -0.559 176.194 176.870 -0.194 0.000 0.987 163 L CA -1.152 53.391 54.840 -0.494 0.000 0.828 163 L CB 1.504 43.192 42.059 -0.619 0.000 1.249 163 L HN 0.202 nan 8.230 nan 0.000 0.409 164 A N 1.866 124.593 122.820 -0.154 0.000 2.401 164 A HA 0.620 4.940 4.320 0.000 0.000 0.259 164 A C 1.058 178.604 177.584 -0.063 0.000 1.103 164 A CA 0.757 52.757 52.037 -0.062 0.000 0.789 164 A CB 0.473 19.440 19.000 -0.055 0.000 1.035 164 A HN 1.128 nan 8.150 nan 0.000 0.491 165 G N 1.128 109.916 108.800 -0.020 0.000 2.253 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 165 G C 0.159 175.008 174.900 -0.085 0.000 0.997 165 G CA -0.045 45.021 45.100 -0.057 0.000 0.640 165 G HN 0.763 nan 8.290 nan 0.000 0.496 166 L N 1.554 122.736 121.223 -0.069 0.000 2.455 166 L HA 0.545 4.885 4.340 0.000 0.000 0.272 166 L C 1.290 178.119 176.870 -0.067 0.000 1.174 166 L CA 0.586 55.375 54.840 -0.085 0.000 0.869 166 L CB 0.801 42.846 42.059 -0.024 0.000 1.130 166 L HN 0.356 nan 8.230 nan 0.000 0.474 167 G N 1.258 109.970 108.800 -0.148 0.000 3.243 167 G HA2 0.107 4.067 3.960 0.000 0.000 0.248 167 G HA3 0.107 4.067 3.960 0.000 0.000 0.248 167 G C 0.331 175.185 174.900 -0.076 0.000 1.267 167 G CA -0.363 44.690 45.100 -0.079 0.000 0.906 167 G HN 0.521 nan 8.290 nan 0.000 0.592 168 N N -1.254 117.450 118.700 0.006 0.000 2.188 168 N HA -0.117 4.623 4.740 0.000 0.000 0.184 168 N C 2.070 177.600 175.510 0.035 0.000 1.018 168 N CA 2.176 55.297 53.050 0.118 0.000 0.858 168 N CB -0.324 38.312 38.487 0.249 0.000 0.989 168 N HN 0.566 nan 8.380 nan 0.000 0.426 169 Y N 0.014 120.136 120.300 -0.297 0.000 2.200 169 Y HA 0.038 4.588 4.550 0.000 0.000 0.290 169 Y C 1.871 177.662 175.900 -0.182 0.000 1.137 169 Y CA 1.048 58.691 58.100 -0.761 0.000 1.163 169 Y CB -0.870 36.723 38.460 -1.445 0.000 0.988 169 Y HN 0.005 nan 8.280 nan 0.000 0.518 170 L N 0.448 121.391 121.223 -0.466 0.000 2.046 170 L HA -0.160 4.180 4.340 0.000 0.000 0.208 170 L C 2.966 179.860 176.870 0.040 0.000 1.077 170 L CA 1.806 56.527 54.840 -0.198 0.000 0.747 170 L CB -0.599 41.252 42.059 -0.347 0.000 0.896 170 L HN 0.229 nan 8.230 nan 0.000 0.432 171 R N 0.059 120.595 120.500 0.059 0.000 2.094 171 R HA -0.185 4.155 4.340 0.000 0.000 0.239 171 R C 2.205 178.679 176.300 0.291 0.000 1.137 171 R CA 1.976 58.186 56.100 0.183 0.000 0.943 171 R CB -0.358 30.074 30.300 0.221 0.000 0.850 171 R HN 0.138 nan 8.270 nan 0.000 0.433 172 V N 1.317 121.414 119.914 0.305 0.000 2.358 172 V HA -0.177 3.943 4.120 0.000 0.000 0.246 172 V C 2.274 178.551 176.094 0.306 0.000 1.047 172 V CA 1.829 64.305 62.300 0.293 0.000 1.035 172 V CB -0.321 31.676 31.823 0.291 0.000 0.658 172 V HN 0.387 nan 8.190 nan 0.000 0.452 173 E N -0.218 120.167 120.200 0.309 0.000 2.072 173 E HA -0.087 4.263 4.350 0.000 0.000 0.190 173 E C 2.164 178.989 176.600 0.375 0.000 0.982 173 E CA 1.118 57.733 56.400 0.359 0.000 0.803 173 E CB -0.172 29.785 29.700 0.427 0.000 0.755 173 E HN 0.555 nan 8.360 nan 0.000 0.453 174 I N 0.915 121.659 120.570 0.290 0.000 2.252 174 I HA -0.251 3.919 4.170 0.000 0.000 0.245 174 I C 2.433 178.689 176.117 0.231 0.000 1.102 174 I CA 0.819 62.257 61.300 0.230 0.000 1.385 174 I CB -0.182 37.905 38.000 0.146 0.000 1.064 174 I HN 0.028 nan 8.210 nan 0.000 0.414 175 L N -0.945 120.442 121.223 0.273 0.000 2.093 175 L HA -0.217 4.123 4.340 0.000 0.000 0.208 175 L C 2.428 179.487 176.870 0.314 0.000 1.085 175 L CA 1.399 56.410 54.840 0.286 0.000 0.755 175 L CB -0.558 41.739 42.059 0.398 0.000 0.904 175 L HN 0.437 nan 8.230 nan 0.000 0.435 176 W N 1.095 122.508 121.300 0.189 0.000 2.381 176 W HA -0.259 4.401 4.660 0.000 0.000 0.301 176 W C 2.735 179.330 176.519 0.127 0.000 1.205 176 W CA 1.589 59.030 57.345 0.160 0.000 1.285 176 W CB -0.040 29.506 29.460 0.144 0.000 1.133 176 W HN 0.122 nan 8.180 nan 0.000 0.521 177 Q N 0.844 120.858 119.800 0.357 0.000 2.152 177 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 177 Q C 1.847 177.792 176.000 -0.092 0.000 0.985 177 Q CA 3.050 58.924 55.803 0.118 0.000 0.863 177 Q CB -0.773 28.117 28.738 0.254 0.000 0.904 177 Q HN 0.347 nan 8.270 nan 0.000 0.422 178 V N -3.563 116.343 119.914 -0.013 0.000 3.596 178 V HA 0.485 4.605 4.120 0.000 0.000 0.289 178 V C 1.076 177.141 176.094 -0.048 0.000 1.336 178 V CA 0.567 62.850 62.300 -0.029 0.000 1.137 178 V CB -0.401 31.431 31.823 0.014 0.000 0.966 178 V HN 0.424 nan 8.190 nan 0.000 0.428 179 G N 0.678 109.414 108.800 -0.107 0.000 2.160 179 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 179 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 179 G C -0.270 174.653 174.900 0.038 0.000 1.022 179 G CA 0.584 45.632 45.100 -0.088 0.000 0.741 179 G HN 0.608 nan 8.290 nan 0.000 0.508 180 L N 0.605 121.893 121.223 0.110 0.000 2.342 180 L HA 0.710 5.051 4.340 0.000 0.000 0.271 180 L C 1.216 178.280 176.870 0.323 0.000 1.008 180 L CA -0.562 54.390 54.840 0.187 0.000 0.818 180 L CB 2.017 44.197 42.059 0.202 0.000 1.296 180 L HN 0.348 nan 8.230 nan 0.000 0.427 181 T N -1.893 112.890 114.554 0.381 0.000 2.810 181 T HA 0.221 4.571 4.350 0.000 0.000 0.277 181 T C 1.177 176.050 174.700 0.288 0.000 0.973 181 T CA -0.025 62.251 62.100 0.292 0.000 0.949 181 T CB 1.278 70.174 68.868 0.046 0.000 1.075 181 T HN 0.699 nan 8.240 nan 0.000 0.537 182 G N 0.110 108.925 108.800 0.024 0.000 2.744 182 G HA2 -0.006 3.954 3.960 0.000 0.000 0.211 182 G HA3 -0.006 3.954 3.960 0.000 0.000 0.211 182 G C 0.597 175.425 174.900 -0.121 0.000 1.143 182 G CA -0.280 44.806 45.100 -0.024 0.000 0.788 182 G HN 0.717 nan 8.290 nan 0.000 0.534 183 N N 1.141 119.676 118.700 -0.275 0.000 3.209 183 N HA 0.245 4.985 4.740 0.000 0.000 0.309 183 N C -0.954 174.047 175.510 -0.847 0.000 1.384 183 N CA -0.015 52.762 53.050 -0.455 0.000 1.173 183 N CB 0.242 38.481 38.487 -0.414 0.000 1.460 183 N HN 0.413 nan 8.380 nan 0.000 0.534 184 H N -0.859 118.024 119.070 -0.311 0.000 2.980 184 H HA 0.465 5.021 4.556 0.000 0.000 0.367 184 H C -0.464 174.248 175.328 -1.027 0.000 1.206 184 H CA -0.728 55.030 56.048 -0.482 0.000 1.126 184 H CB 2.036 31.613 29.762 -0.309 0.000 1.838 184 H HN -0.077 nan 8.280 nan 0.000 0.552 185 K N 0.234 120.249 120.400 -0.642 0.000 2.328 185 K HA 0.586 4.906 4.320 0.000 0.000 0.246 185 K C 0.311 176.722 176.600 -0.316 0.000 0.955 185 K CA -0.605 55.312 56.287 -0.617 0.000 0.817 185 K CB 2.404 34.747 32.500 -0.263 0.000 1.208 185 K HN 0.615 nan 8.250 nan 0.000 0.432 186 A N 2.120 124.937 122.820 -0.005 0.000 1.972 186 A HA -0.197 4.123 4.320 0.000 0.000 0.219 186 A C 1.841 179.497 177.584 0.120 0.000 1.169 186 A CA 1.675 53.864 52.037 0.254 0.000 0.635 186 A CB -0.576 18.592 19.000 0.280 0.000 0.810 186 A HN 0.862 nan 8.150 nan 0.000 0.446 187 K N -0.867 119.565 120.400 0.054 0.000 2.281 187 K HA -0.157 4.163 4.320 0.000 0.000 0.203 187 K C 0.248 176.868 176.600 0.033 0.000 1.046 187 K CA 1.665 57.975 56.287 0.040 0.000 0.938 187 K CB -0.215 32.294 32.500 0.016 0.000 0.737 187 K HN 0.292 nan 8.250 nan 0.000 0.458 188 D N 0.775 121.191 120.400 0.025 0.000 2.349 188 D HA 0.142 4.782 4.640 0.000 0.000 0.214 188 D C 0.464 176.791 176.300 0.044 0.000 1.063 188 D CA 0.065 54.082 54.000 0.029 0.000 0.847 188 D CB 0.262 41.075 40.800 0.023 0.000 0.933 188 D HN 0.181 nan 8.370 nan 0.000 0.513 189 L N 1.862 123.126 121.223 0.069 0.000 2.436 189 L HA 0.112 4.452 4.340 0.000 0.000 0.265 189 L C 0.887 177.788 176.870 0.052 0.000 1.168 189 L CA -0.741 54.141 54.840 0.069 0.000 0.815 189 L CB 0.374 42.507 42.059 0.122 0.000 1.109 189 L HN -0.047 nan 8.230 nan 0.000 0.462 190 N N 1.150 119.872 118.700 0.037 0.000 2.347 190 N HA 0.193 4.933 4.740 0.000 0.000 0.253 190 N C 0.535 176.068 175.510 0.039 0.000 1.274 190 N CA 0.026 53.095 53.050 0.031 0.000 0.941 190 N CB 0.712 39.211 38.487 0.019 0.000 1.200 190 N HN 0.619 nan 8.380 nan 0.000 0.514 191 A N -0.150 122.691 122.820 0.034 0.000 1.972 191 A HA 0.011 4.331 4.320 0.000 0.000 0.219 191 A C 2.141 179.749 177.584 0.039 0.000 1.169 191 A CA 1.838 53.898 52.037 0.040 0.000 0.635 191 A CB -1.488 17.532 19.000 0.033 0.000 0.810 191 A HN 0.862 nan 8.150 nan 0.000 0.446 192 A N -0.600 122.236 122.820 0.028 0.000 1.898 192 A HA -0.180 4.140 4.320 0.000 0.000 0.216 192 A C 2.119 179.719 177.584 0.027 0.000 1.181 192 A CA 1.567 53.617 52.037 0.021 0.000 0.620 192 A CB -0.533 18.471 19.000 0.007 0.000 0.819 192 A HN 0.637 nan 8.150 nan 0.000 0.442 193 Q N -1.074 118.743 119.800 0.029 0.000 2.079 193 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 193 Q C 2.068 178.100 176.000 0.054 0.000 0.974 193 Q CA 1.350 57.173 55.803 0.034 0.000 0.840 193 Q CB -0.316 28.442 28.738 0.033 0.000 0.898 193 Q HN 0.555 nan 8.270 nan 0.000 0.430 194 L N 1.143 122.406 121.223 0.068 0.000 2.046 194 L HA -0.213 4.127 4.340 0.000 0.000 0.208 194 L C 1.760 178.678 176.870 0.081 0.000 1.077 194 L CA 2.094 56.983 54.840 0.082 0.000 0.747 194 L CB -0.388 41.724 42.059 0.088 0.000 0.896 194 L HN 0.166 nan 8.230 nan 0.000 0.432 195 D N -1.100 119.354 120.400 0.089 0.000 2.117 195 D HA -0.177 4.463 4.640 0.000 0.000 0.197 195 D C 2.163 178.573 176.300 0.182 0.000 0.987 195 D CA 1.272 55.357 54.000 0.141 0.000 0.829 195 D CB 0.001 40.873 40.800 0.120 0.000 0.961 195 D HN 0.430 nan 8.370 nan 0.000 0.460 196 A N 0.035 122.912 122.820 0.094 0.000 1.902 196 A HA -0.118 4.202 4.320 0.000 0.000 0.217 196 A C 2.122 179.759 177.584 0.088 0.000 1.181 196 A CA 1.343 53.424 52.037 0.073 0.000 0.623 196 A CB -0.899 18.115 19.000 0.023 0.000 0.818 196 A HN 0.398 nan 8.150 nan 0.000 0.443 197 L N -0.258 120.995 121.223 0.050 0.000 2.027 197 L HA -0.016 4.324 4.340 0.000 0.000 0.206 197 L C 2.669 179.551 176.870 0.020 0.000 1.074 197 L CA 2.195 57.037 54.840 0.003 0.000 0.745 197 L CB -0.893 41.120 42.059 -0.076 0.000 0.898 197 L HN 0.338 nan 8.230 nan 0.000 0.433 198 A N -1.246 121.596 122.820 0.037 0.000 1.917 198 A HA -0.276 4.044 4.320 0.000 0.000 0.219 198 A C 2.281 179.832 177.584 -0.055 0.000 1.182 198 A CA 1.953 53.985 52.037 -0.008 0.000 0.633 198 A CB -1.062 17.924 19.000 -0.023 0.000 0.819 198 A HN 0.700 nan 8.150 nan 0.000 0.448 199 H N -0.853 118.219 119.070 0.003 0.000 2.357 199 H HA -0.034 4.522 4.556 0.000 0.000 0.301 199 H C 2.575 177.911 175.328 0.013 0.000 1.082 199 H CA 1.487 57.538 56.048 0.005 0.000 1.342 199 H CB -0.252 29.512 29.762 0.004 0.000 1.389 199 H HN 0.545 nan 8.280 nan 0.000 0.511 200 A N 1.034 123.936 122.820 0.136 0.000 1.969 200 A HA -0.085 4.235 4.320 0.000 0.000 0.218 200 A C 2.609 180.240 177.584 0.079 0.000 1.169 200 A CA 0.698 52.801 52.037 0.110 0.000 0.635 200 A CB -0.780 18.283 19.000 0.105 0.000 0.810 200 A HN 0.263 nan 8.150 nan 0.000 0.445 201 L N -0.823 120.421 121.223 0.035 0.000 2.191 201 L HA -0.167 4.173 4.340 0.000 0.000 0.212 201 L C 2.310 179.170 176.870 -0.017 0.000 1.103 201 L CA 0.920 55.763 54.840 0.005 0.000 0.769 201 L CB -0.292 41.756 42.059 -0.019 0.000 0.908 201 L HN 0.409 nan 8.230 nan 0.000 0.438 202 L N -1.683 119.531 121.223 -0.015 0.000 2.269 202 L HA -0.014 4.326 4.340 0.000 0.000 0.200 202 L C 2.269 179.162 176.870 0.039 0.000 1.069 202 L CA 0.538 55.366 54.840 -0.020 0.000 0.804 202 L CB -0.260 41.767 42.059 -0.053 0.000 0.987 202 L HN 0.116 nan 8.230 nan 0.000 0.468 203 E N 0.589 120.833 120.200 0.074 0.000 2.107 203 E HA -0.116 4.234 4.350 0.000 0.000 0.191 203 E C 2.254 178.959 176.600 0.174 0.000 0.982 203 E CA 0.937 57.403 56.400 0.110 0.000 0.809 203 E CB 0.130 29.892 29.700 0.104 0.000 0.756 203 E HN 0.419 nan 8.360 nan 0.000 0.459 204 I N 0.982 121.666 120.570 0.191 0.000 2.202 204 I HA -0.151 4.019 4.170 0.000 0.000 0.242 204 I C -0.807 175.449 176.117 0.231 0.000 1.091 204 I CA 0.844 62.324 61.300 0.300 0.000 1.368 204 I CB -1.137 37.049 38.000 0.311 0.000 1.058 204 I HN 0.044 nan 8.210 nan 0.000 0.410 205 P HA -0.131 nan 4.420 nan 0.000 0.215 205 P C 1.472 178.814 177.300 0.070 0.000 1.153 205 P CA 1.513 64.628 63.100 0.025 0.000 0.853 205 P CB -0.075 31.607 31.700 -0.030 0.000 0.788 206 R N -2.068 118.503 120.500 0.119 0.000 2.092 206 R HA -0.098 4.242 4.340 0.000 0.000 0.231 206 R C 2.197 178.646 176.300 0.249 0.000 1.119 206 R CA 1.030 57.235 56.100 0.176 0.000 0.970 206 R CB -0.919 29.466 30.300 0.141 0.000 0.864 206 R HN 0.172 nan 8.270 nan 0.000 0.440 207 F N 1.089 121.085 119.950 0.076 0.000 2.146 207 F HA -0.126 4.401 4.527 0.000 0.000 0.298 207 F C 2.487 178.293 175.800 0.009 0.000 1.096 207 F CA 1.395 59.445 58.000 0.084 0.000 1.275 207 F CB -0.691 38.409 39.000 0.166 0.000 1.008 207 F HN -0.112 nan 8.300 nan 0.000 0.480 208 S N -0.732 114.853 115.700 -0.192 0.000 2.356 208 S HA -0.291 4.179 4.470 0.000 0.000 0.223 208 S C 2.165 176.566 174.600 -0.331 0.000 1.032 208 S CA 1.485 59.250 58.200 -0.725 0.000 1.005 208 S CB -1.045 61.588 63.200 -0.945 0.000 0.867 208 S HN 0.560 nan 8.310 nan 0.000 0.449 209 Y N 2.123 122.291 120.300 -0.219 0.000 2.165 209 Y HA -0.054 4.497 4.550 0.000 0.000 0.286 209 Y C 2.348 178.179 175.900 -0.115 0.000 1.155 209 Y CA 1.347 59.363 58.100 -0.139 0.000 1.164 209 Y CB -1.047 37.364 38.460 -0.083 0.000 0.978 209 Y HN 0.298 nan 8.280 nan 0.000 0.513 210 A N -1.128 121.538 122.820 -0.257 0.000 1.968 210 A HA -0.055 4.265 4.320 0.000 0.000 0.217 210 A C 2.008 179.431 177.584 -0.267 0.000 1.169 210 A CA 2.164 54.019 52.037 -0.304 0.000 0.638 210 A CB -0.912 18.061 19.000 -0.044 0.000 0.812 210 A HN 0.592 nan 8.150 nan 0.000 0.446 211 T N -5.138 109.242 114.554 -0.291 0.000 3.041 211 T HA 0.198 4.548 4.350 0.000 0.000 0.276 211 T C 1.470 176.014 174.700 -0.259 0.000 0.948 211 T CA 0.381 62.318 62.100 -0.272 0.000 0.885 211 T CB -0.152 68.517 68.868 -0.332 0.000 1.175 211 T HN 0.340 nan 8.240 nan 0.000 0.529 212 R N 1.551 121.880 120.500 -0.284 0.000 2.115 212 R HA 0.210 4.550 4.340 0.000 0.000 0.230 212 R C 1.414 177.621 176.300 -0.154 0.000 1.111 212 R CA 1.085 57.059 56.100 -0.210 0.000 0.976 212 R CB -0.662 29.444 30.300 -0.323 0.000 0.870 212 R HN 0.469 nan 8.270 nan 0.000 0.445 224 L N 1.851 123.195 121.223 0.200 0.000 2.370 224 L HA 0.629 4.969 4.340 0.000 0.000 0.266 224 L C -0.031 176.725 176.870 -0.191 0.000 1.002 224 L CA -0.905 53.922 54.840 -0.021 0.000 0.818 224 L CB 1.978 43.991 42.059 -0.077 0.000 1.325 224 L HN 0.822 nan 8.230 nan 0.000 0.418 225 F N 3.273 122.677 119.950 -0.910 0.000 2.629 225 F HA 0.234 4.762 4.527 0.000 0.000 0.377 225 F C 0.462 176.015 175.800 -0.411 0.000 1.101 225 F CA 0.172 57.693 58.000 -0.799 0.000 1.301 225 F CB 0.296 38.765 39.000 -0.886 0.000 1.062 225 F HN 0.520 nan 8.300 nan 0.000 0.583 226 R N 4.167 123.920 120.500 -1.245 0.000 2.710 226 R HA 0.508 4.848 4.340 0.000 0.000 0.270 226 R C -1.997 173.601 176.300 -1.171 0.000 1.021 226 R CA -1.011 54.461 56.100 -1.047 0.000 0.889 226 R CB 0.730 30.755 30.300 -0.459 0.000 1.243 226 R HN 0.372 nan 8.270 nan 0.000 0.464 227 F N 1.904 121.504 119.950 -0.583 0.000 2.456 227 F HA 0.291 4.818 4.527 0.000 0.000 0.358 227 F C 1.349 176.923 175.800 -0.375 0.000 1.095 227 F CA -0.484 57.278 58.000 -0.397 0.000 1.216 227 F CB 0.867 39.752 39.000 -0.191 0.000 1.125 227 F HN 0.475 nan 8.300 nan 0.000 0.549 228 K N 2.115 122.370 120.400 -0.240 0.000 2.242 228 K HA 0.080 4.400 4.320 0.000 0.000 0.200 228 K C 1.383 177.625 176.600 -0.597 0.000 1.050 228 K CA 1.206 57.145 56.287 -0.579 0.000 0.981 228 K CB -0.036 31.789 32.500 -1.125 0.000 0.795 228 K HN 0.576 nan 8.250 nan 0.000 0.477 229 V N -3.599 116.085 119.914 -0.382 0.000 3.294 229 V HA 0.296 4.416 4.120 0.000 0.000 0.255 229 V C 0.508 176.486 176.094 -0.194 0.000 1.528 229 V CA -0.566 61.566 62.300 -0.280 0.000 1.086 229 V CB -0.499 31.182 31.823 -0.236 0.000 0.906 229 V HN -0.031 nan 8.190 nan 0.000 0.433 230 F N 4.134 123.860 119.950 -0.372 0.000 2.602 230 F HA 0.307 4.834 4.527 0.000 0.000 0.385 230 F C 1.285 176.516 175.800 -0.948 0.000 1.063 230 F CA 1.052 58.606 58.000 -0.743 0.000 1.233 230 F CB -0.954 37.544 39.000 -0.837 0.000 1.067 230 F HN 0.500 nan 8.300 nan 0.000 0.564 231 H N 3.609 121.359 119.070 -2.200 0.000 2.958 231 H HA -0.213 4.343 4.556 0.000 0.000 0.274 231 H C 0.894 175.850 175.328 -0.621 0.000 1.184 231 H CA 0.838 56.076 56.048 -1.351 0.000 1.143 231 H CB -0.727 28.441 29.762 -0.990 0.000 1.297 231 H HN 0.669 nan 8.280 nan 0.000 0.356 232 R N 1.740 122.017 120.500 -0.373 0.000 2.586 232 R HA 0.034 4.374 4.340 0.000 0.000 0.336 232 R C -0.005 176.258 176.300 -0.061 0.000 1.060 232 R CA 0.013 56.016 56.100 -0.161 0.000 1.079 232 R CB 0.419 30.623 30.300 -0.160 0.000 1.317 232 R HN 0.318 nan 8.270 nan 0.000 0.568 233 D N 0.226 120.651 120.400 0.042 0.000 2.488 233 D HA -0.028 4.612 4.640 0.000 0.000 0.238 233 D C 1.079 177.377 176.300 -0.004 0.000 1.138 233 D CA 1.218 55.256 54.000 0.064 0.000 0.873 233 D CB 0.906 41.784 40.800 0.131 0.000 1.183 233 D HN 0.254 nan 8.370 nan 0.000 0.458 234 G N 2.204 110.990 108.800 -0.024 0.000 2.225 234 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 234 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 234 G C 0.069 174.947 174.900 -0.036 0.000 0.988 234 G CA 0.328 45.409 45.100 -0.031 0.000 0.625 234 G HN 0.658 nan 8.290 nan 0.000 0.527 235 E N 1.610 121.784 120.200 -0.043 0.000 2.283 235 E HA 0.479 4.830 4.350 0.000 0.000 0.271 235 E C -2.507 174.066 176.600 -0.045 0.000 1.031 235 E CA -2.078 54.295 56.400 -0.045 0.000 0.868 235 E CB 1.364 31.030 29.700 -0.057 0.000 1.094 235 E HN 0.145 nan 8.360 nan 0.000 0.401 236 P HA -0.018 nan 4.420 nan 0.000 0.276 236 P C -0.244 177.046 177.300 -0.016 0.000 1.230 236 P CA -0.460 62.628 63.100 -0.020 0.000 0.776 236 P CB 0.381 32.077 31.700 -0.008 0.000 0.888 237 C N 4.315 123.621 119.300 0.010 0.000 2.596 237 C HA -0.004 4.456 4.460 0.000 0.000 0.414 237 C C 2.114 177.161 174.990 0.094 0.000 1.396 237 C CA 0.098 59.156 59.018 0.066 0.000 1.698 237 C CB -1.302 26.538 27.740 0.168 0.000 2.572 237 C HN 0.793 nan 8.230 nan 0.000 0.604 238 E N 3.823 124.078 120.200 0.092 0.000 2.418 238 E HA -0.174 4.176 4.350 0.000 0.000 0.197 238 E C 1.984 178.697 176.600 0.188 0.000 1.026 238 E CA 0.773 57.236 56.400 0.105 0.000 0.862 238 E CB -0.014 29.718 29.700 0.054 0.000 0.799 238 E HN 0.851 nan 8.360 nan 0.000 0.518 239 R N 0.519 121.207 120.500 0.313 0.000 2.087 239 R HA 0.018 4.358 4.340 0.000 0.000 0.216 239 R C 2.016 178.394 176.300 0.130 0.000 1.114 239 R CA 1.504 57.743 56.100 0.231 0.000 1.002 239 R CB 0.062 30.499 30.300 0.229 0.000 0.903 239 R HN 0.436 nan 8.270 nan 0.000 0.445 240 C N -2.643 116.738 119.300 0.135 0.000 3.559 240 C HA 0.596 5.056 4.460 0.000 0.000 0.314 240 C C 1.408 176.437 174.990 0.065 0.000 1.419 240 C CA -0.009 59.058 59.018 0.082 0.000 1.775 240 C CB 0.365 28.149 27.740 0.074 0.000 2.430 240 C HN 0.665 nan 8.230 nan 0.000 0.686 241 G N 1.649 110.490 108.800 0.068 0.000 2.205 241 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 241 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 241 G C 0.220 175.133 174.900 0.021 0.000 0.980 241 G CA 0.483 45.607 45.100 0.039 0.000 0.632 241 G HN 0.744 nan 8.290 nan 0.000 0.533 242 S N 0.747 116.459 115.700 0.020 0.000 2.584 242 S HA 0.505 4.975 4.470 0.000 0.000 0.270 242 S C 0.824 175.402 174.600 -0.037 0.000 1.346 242 S CA -0.239 57.952 58.200 -0.014 0.000 1.018 242 S CB 0.641 63.821 63.200 -0.032 0.000 0.899 242 S HN 0.308 nan 8.310 nan 0.000 0.542 243 I N 2.510 123.042 120.570 -0.064 0.000 2.396 243 I HA 0.201 4.371 4.170 0.000 0.000 0.289 243 I C 0.420 176.458 176.117 -0.132 0.000 1.056 243 I CA -0.283 60.971 61.300 -0.076 0.000 1.365 243 I CB -0.132 37.831 38.000 -0.062 0.000 1.407 243 I HN 0.531 nan 8.210 nan 0.000 0.509 244 I N 6.478 126.980 120.570 -0.113 0.000 2.710 244 I HA -0.023 4.147 4.170 0.000 0.000 0.286 244 I C 0.871 176.893 176.117 -0.158 0.000 1.181 244 I CA 0.386 61.596 61.300 -0.148 0.000 1.430 244 I CB 0.340 38.290 38.000 -0.084 0.000 1.367 244 I HN 0.536 nan 8.210 nan 0.000 0.577 245 E N 5.612 125.642 120.200 -0.283 0.000 2.221 245 E HA 0.403 4.753 4.350 0.000 0.000 0.268 245 E C -0.751 175.832 176.600 -0.028 0.000 0.933 245 E CA -1.070 55.221 56.400 -0.183 0.000 0.809 245 E CB 2.201 31.709 29.700 -0.319 0.000 1.190 245 E HN 0.363 nan 8.360 nan 0.000 0.406 246 K N 1.582 121.972 120.400 -0.016 0.000 2.274 246 K HA 0.387 4.707 4.320 0.000 0.000 0.262 246 K C -0.866 175.728 176.600 -0.009 0.000 0.961 246 K CA -0.108 56.076 56.287 -0.172 0.000 0.833 246 K CB 1.820 34.167 32.500 -0.254 0.000 1.102 246 K HN 0.506 nan 8.250 nan 0.000 0.436 247 T N 0.614 115.191 114.554 0.037 0.000 2.590 247 T HA 0.459 4.809 4.350 0.000 0.000 0.282 247 T C -1.199 173.542 174.700 0.068 0.000 0.989 247 T CA -0.424 61.741 62.100 0.108 0.000 1.091 247 T CB 1.224 70.233 68.868 0.234 0.000 1.460 247 T HN 0.713 nan 8.240 nan 0.000 0.499 248 T N 0.688 115.284 114.554 0.071 0.000 2.887 248 T HA 0.790 5.140 4.350 0.000 0.000 0.288 248 T C -1.353 173.351 174.700 0.006 0.000 1.021 248 T CA -0.764 61.370 62.100 0.057 0.000 1.000 248 T CB 1.473 70.358 68.868 0.027 0.000 1.034 248 T HN 0.524 nan 8.240 nan 0.000 0.467 249 L N 2.207 123.422 121.223 -0.014 0.000 2.543 249 L HA 0.570 4.910 4.340 0.000 0.000 0.265 249 L C 0.110 176.927 176.870 -0.089 0.000 0.945 249 L CA 0.363 55.099 54.840 -0.173 0.000 0.869 249 L CB 1.941 43.666 42.059 -0.558 0.000 1.294 249 L HN 1.029 nan 8.230 nan 0.000 0.405 250 S N 2.286 117.937 115.700 -0.082 0.000 3.641 250 S HA -0.202 4.268 4.470 0.000 0.000 0.346 250 S C 0.748 175.356 174.600 0.012 0.000 1.074 250 S CA 1.024 59.206 58.200 -0.030 0.000 1.026 250 S CB -1.908 61.282 63.200 -0.016 0.000 0.908 250 S HN 1.162 nan 8.310 nan 0.000 0.479 251 S N -0.927 114.780 115.700 0.011 0.000 3.561 251 S HA -0.213 4.257 4.470 0.000 0.000 0.318 251 S C 0.320 174.958 174.600 0.062 0.000 1.181 251 S CA 1.459 59.678 58.200 0.032 0.000 0.916 251 S CB -0.605 62.614 63.200 0.031 0.000 0.966 251 S HN 0.747 nan 8.310 nan 0.000 0.550 252 R N -0.309 120.240 120.500 0.082 0.000 2.837 252 R HA 0.561 4.901 4.340 0.000 0.000 0.271 252 R C -3.168 173.226 176.300 0.156 0.000 0.993 252 R CA -2.362 53.818 56.100 0.133 0.000 0.931 252 R CB -0.025 30.375 30.300 0.167 0.000 1.206 252 R HN -0.014 nan 8.270 nan 0.000 0.474 253 P HA 0.113 nan 4.420 nan 0.000 0.267 253 P C -0.893 176.554 177.300 0.245 0.000 1.200 253 P CA 0.188 63.368 63.100 0.135 0.000 0.772 253 P CB 0.289 32.097 31.700 0.180 0.000 0.855 254 F N 3.176 123.048 119.950 -0.130 0.000 2.574 254 F HA 0.493 5.020 4.527 0.000 0.000 0.313 254 F C -1.579 174.162 175.800 -0.099 0.000 1.130 254 F CA -0.801 57.212 58.000 0.021 0.000 0.936 254 F CB 1.248 40.269 39.000 0.035 0.000 1.219 254 F HN 0.202 nan 8.300 nan 0.000 0.445 255 Y N 5.696 125.763 120.300 -0.388 0.000 2.393 255 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 255 Y C -0.721 175.049 175.900 -0.216 0.000 0.988 255 Y CA -0.881 57.125 58.100 -0.157 0.000 1.078 255 Y CB 1.494 39.910 38.460 -0.073 0.000 1.203 255 Y HN 0.637 nan 8.280 nan 0.000 0.453 256 W N 1.299 122.523 121.300 -0.126 0.000 3.059 256 W HA 0.519 5.179 4.660 0.000 0.000 0.329 256 W C -2.227 174.364 176.519 0.120 0.000 1.246 256 W CA -1.990 55.353 57.345 -0.003 0.000 1.190 256 W CB 0.942 30.437 29.460 0.058 0.000 1.423 256 W HN 0.724 nan 8.180 nan 0.000 0.571 257 C N 5.247 124.598 119.300 0.085 0.000 2.264 257 C HA 0.462 4.922 4.460 0.000 0.000 0.324 257 C C -0.399 174.397 174.990 -0.323 0.000 1.267 257 C CA -1.970 56.960 59.018 -0.147 0.000 1.618 257 C CB 0.498 28.362 27.740 0.206 0.000 2.278 257 C HN 0.396 nan 8.230 nan 0.000 0.499 258 P HA 0.065 nan 4.420 nan 0.000 0.233 258 P C 1.153 178.400 177.300 -0.089 0.000 1.167 258 P CA 1.267 64.103 63.100 -0.440 0.000 0.770 258 P CB 0.137 31.555 31.700 -0.471 0.000 0.837 259 G N -0.041 108.718 108.800 -0.070 0.000 2.603 259 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 259 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 259 G C 1.279 176.205 174.900 0.043 0.000 1.140 259 G CA 0.773 45.889 45.100 0.027 0.000 0.800 259 G HN 0.467 nan 8.290 nan 0.000 0.533 260 C N -1.817 117.449 119.300 -0.056 0.000 3.772 260 C HA 0.544 5.004 4.460 0.000 0.000 0.293 260 C C 0.083 174.919 174.990 -0.257 0.000 1.659 260 C CA -0.869 58.103 59.018 -0.077 0.000 1.810 260 C CB -0.721 26.989 27.740 -0.049 0.000 3.059 260 C HN 0.157 nan 8.230 nan 0.000 0.617 261 Q N 1.635 121.262 119.800 -0.288 0.000 2.322 261 Q HA 0.591 4.932 4.340 0.000 0.000 0.265 261 Q C -0.672 175.122 176.000 -0.343 0.000 0.985 261 Q CA -0.029 55.700 55.803 -0.124 0.000 0.849 261 Q CB 1.561 30.488 28.738 0.313 0.000 1.274 261 Q HN 0.635 nan 8.270 nan 0.000 0.449 262 H N 0.000 119.212 119.070 0.237 0.000 2.539 262 H HA 0.000 4.556 4.556 0.000 0.000 0.296 262 H CA 0.000 56.187 56.048 0.231 0.000 1.023 262 H CB 0.000 29.844 29.762 0.137 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496