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 2atw_1_A DATA FIRST_RESID 107 DATA SEQUENCE FSTREGEIVA GVIQRDSRAN ARGLVVVRIG TETKASEGVI PAAEQVPGES DATA SEQUENCE YEHGNRLRCY VVGVTRGARE PLITLSRTHP NLVRKLFSLE VPEIADGSVE DATA SEQUENCE IVAVAREAGH RSKIAVRSNV AGLNAKGACI GPMGQRVRNV MSELSGEKID DATA SEQUENCE IIDYDDDPAR FVANALSPAK VVSVSVIDQT ARAARVVVPD FQLSLAIGKE DATA SEQUENCE GQNARLAARL TGWRIDIRGD APP 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 107 F HA 0.000 nan 4.527 nan 0.000 0.279 107 F C 0.000 175.788 175.800 -0.019 0.000 0.967 107 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 107 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 108 S N -1.062 114.730 115.700 0.153 0.000 2.458 108 S HA 0.229 4.699 4.470 -0.001 0.000 0.223 108 S C 0.673 175.289 174.600 0.028 0.000 1.019 108 S CA 0.796 59.045 58.200 0.083 0.000 0.937 108 S CB 0.105 63.340 63.200 0.058 0.000 0.788 108 S HN 0.081 nan 8.310 nan 0.000 0.511 109 T N 2.155 116.709 114.554 0.001 0.000 2.900 109 T HA 0.609 4.958 4.350 -0.001 0.000 0.295 109 T C -0.900 173.756 174.700 -0.074 0.000 1.044 109 T CA -0.828 61.250 62.100 -0.038 0.000 0.995 109 T CB 1.978 70.822 68.868 -0.039 0.000 1.072 109 T HN 0.231 nan 8.240 nan 0.000 0.473 110 R N 1.414 121.856 120.500 -0.097 0.000 2.803 110 R HA 0.424 4.764 4.340 -0.001 0.000 0.276 110 R C -0.109 176.098 176.300 -0.156 0.000 0.978 110 R CA -1.116 54.910 56.100 -0.123 0.000 0.939 110 R CB 1.786 32.018 30.300 -0.114 0.000 1.179 110 R HN 0.765 nan 8.270 nan 0.000 0.472 111 E N 0.481 120.587 120.200 -0.157 0.000 2.384 111 E HA 0.152 4.502 4.350 -0.001 0.000 0.266 111 E C 0.336 176.779 176.600 -0.262 0.000 1.012 111 E CA 0.408 56.686 56.400 -0.204 0.000 0.901 111 E CB 0.620 30.234 29.700 -0.143 0.000 0.967 111 E HN 0.814 nan 8.360 nan 0.000 0.435 112 G N 2.457 110.951 108.800 -0.509 0.000 2.157 112 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.239 112 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.239 112 G C -0.002 174.649 174.900 -0.415 0.000 0.982 112 G CA 0.265 45.023 45.100 -0.571 0.000 0.650 112 G HN 0.610 nan 8.290 nan 0.000 0.527 113 E N -0.419 119.555 120.200 -0.378 0.000 2.318 113 E HA 0.607 4.956 4.350 -0.001 0.000 0.265 113 E C -0.060 176.435 176.600 -0.175 0.000 1.069 113 E CA -0.712 55.575 56.400 -0.188 0.000 0.893 113 E CB 1.646 31.264 29.700 -0.136 0.000 1.076 113 E HN 0.329 nan 8.360 nan 0.000 0.414 114 I N 2.701 123.260 120.570 -0.018 0.000 2.377 114 I HA 0.284 4.453 4.170 -0.001 0.000 0.293 114 I C -0.825 175.294 176.117 0.003 0.000 0.987 114 I CA -0.696 60.629 61.300 0.043 0.000 1.185 114 I CB 0.840 38.900 38.000 0.099 0.000 1.341 114 I HN 0.265 nan 8.210 nan 0.000 0.455 115 V N 4.303 124.218 119.914 0.000 0.000 3.001 115 V HA 0.958 5.077 4.120 -0.001 0.000 0.314 115 V C -0.329 175.770 176.094 0.008 0.000 1.099 115 V CA -0.609 61.687 62.300 -0.006 0.000 0.989 115 V CB 1.348 33.157 31.823 -0.022 0.000 1.040 115 V HN 0.826 nan 8.190 nan 0.000 0.434 116 A N 0.908 123.731 122.820 0.004 0.000 2.330 116 A HA 1.088 5.407 4.320 -0.001 0.000 0.329 116 A C 0.223 177.810 177.584 0.004 0.000 1.135 116 A CA -0.116 51.925 52.037 0.006 0.000 0.817 116 A CB 1.452 20.453 19.000 0.002 0.000 1.269 116 A HN 2.366 nan 8.150 nan 0.000 0.469 117 G N -1.365 107.438 108.800 0.005 0.000 2.506 117 G HA2 0.552 4.512 3.960 -0.001 0.000 0.292 117 G HA3 0.552 4.512 3.960 -0.001 0.000 0.292 117 G C -1.933 172.966 174.900 -0.000 0.000 1.425 117 G CA -0.294 44.807 45.100 0.003 0.000 0.788 117 G HN 1.161 nan 8.290 nan 0.000 0.490 118 V N 0.819 120.729 119.914 -0.007 0.000 2.540 118 V HA 0.435 4.555 4.120 -0.001 0.000 0.302 118 V C 0.283 176.367 176.094 -0.018 0.000 1.035 118 V CA -0.648 61.638 62.300 -0.024 0.000 0.873 118 V CB 1.595 33.391 31.823 -0.045 0.000 0.992 118 V HN 0.670 nan 8.190 nan 0.000 0.428 119 I N 4.716 125.276 120.570 -0.017 0.000 2.598 119 I HA 0.116 4.286 4.170 -0.001 0.000 0.284 119 I C 0.130 176.263 176.117 0.026 0.000 1.140 119 I CA 0.144 61.455 61.300 0.018 0.000 1.420 119 I CB 0.437 38.472 38.000 0.059 0.000 1.387 119 I HN 0.531 nan 8.210 nan 0.000 0.553 120 Q N 5.777 125.628 119.800 0.085 0.000 2.271 120 Q HA 0.347 4.687 4.340 -0.001 0.000 0.258 120 Q C -0.340 175.773 176.000 0.189 0.000 0.936 120 Q CA -1.053 54.851 55.803 0.169 0.000 0.909 120 Q CB 1.662 30.459 28.738 0.098 0.000 1.253 120 Q HN 0.399 nan 8.270 nan 0.000 0.440 121 R N 1.992 122.651 120.500 0.265 0.000 2.538 121 R HA 0.042 4.382 4.340 -0.001 0.000 0.282 121 R C -0.758 175.563 176.300 0.035 0.000 1.009 121 R CA 0.736 56.879 56.100 0.072 0.000 1.063 121 R CB 0.259 30.476 30.300 -0.139 0.000 0.945 121 R HN 0.458 nan 8.270 nan 0.000 0.414 122 D N 2.534 122.948 120.400 0.023 0.000 2.351 122 D HA 0.046 4.685 4.640 -0.001 0.000 0.235 122 D C 0.182 176.486 176.300 0.006 0.000 1.331 122 D CA 0.009 54.016 54.000 0.012 0.000 0.959 122 D CB 0.596 41.407 40.800 0.017 0.000 1.432 122 D HN 0.538 nan 8.370 nan 0.000 0.544 123 S N 3.223 118.922 115.700 -0.002 0.000 2.368 123 S HA -0.274 4.196 4.470 -0.001 0.000 0.226 123 S C 1.757 176.357 174.600 0.000 0.000 1.044 123 S CA 0.844 59.043 58.200 -0.002 0.000 1.062 123 S CB -0.185 63.011 63.200 -0.007 0.000 0.931 123 S HN 0.547 nan 8.310 nan 0.000 0.440 124 R N 1.938 122.438 120.500 -0.001 0.000 2.073 124 R HA 0.194 4.533 4.340 -0.001 0.000 0.229 124 R C 2.807 179.107 176.300 -0.001 0.000 1.120 124 R CA 1.080 57.180 56.100 -0.001 0.000 0.967 124 R CB -0.847 29.452 30.300 -0.001 0.000 0.862 124 R HN 0.539 nan 8.270 nan 0.000 0.436 125 A N 2.200 125.019 122.820 -0.001 0.000 1.877 125 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 125 A C 1.857 179.438 177.584 -0.005 0.000 1.186 125 A CA 1.569 53.604 52.037 -0.004 0.000 0.620 125 A CB -0.779 18.219 19.000 -0.004 0.000 0.822 125 A HN 0.408 nan 8.150 nan 0.000 0.443 126 N N 0.183 118.883 118.700 0.000 0.000 2.061 126 N HA -0.181 4.559 4.740 -0.001 0.000 0.193 126 N C 1.967 177.478 175.510 0.003 0.000 1.030 126 N CA 1.120 54.172 53.050 0.003 0.000 0.856 126 N CB -0.281 38.214 38.487 0.013 0.000 1.023 126 N HN 0.510 nan 8.380 nan 0.000 0.424 127 A N 1.450 124.272 122.820 0.003 0.000 1.978 127 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 127 A C 2.002 179.586 177.584 0.001 0.000 1.170 127 A CA 1.180 53.219 52.037 0.003 0.000 0.636 127 A CB -0.320 18.681 19.000 0.002 0.000 0.810 127 A HN 0.232 nan 8.150 nan 0.000 0.448 128 R N -1.280 119.219 120.500 -0.002 0.000 2.319 128 R HA 0.186 4.526 4.340 -0.001 0.000 0.204 128 R C 1.158 177.453 176.300 -0.007 0.000 0.954 128 R CA 0.548 56.645 56.100 -0.004 0.000 1.066 128 R CB -0.243 30.054 30.300 -0.006 0.000 0.991 128 R HN 0.688 nan 8.270 nan 0.000 0.486 129 G N 0.718 109.514 108.800 -0.006 0.000 2.147 129 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 129 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 129 G C -0.003 174.878 174.900 -0.031 0.000 1.005 129 G CA -0.092 45.002 45.100 -0.010 0.000 0.713 129 G HN 0.176 nan 8.290 nan 0.000 0.515 130 L N -0.555 120.647 121.223 -0.034 0.000 2.352 130 L HA 0.736 5.075 4.340 -0.001 0.000 0.269 130 L C 0.487 177.315 176.870 -0.071 0.000 1.034 130 L CA -1.311 53.494 54.840 -0.059 0.000 0.806 130 L CB 1.813 43.848 42.059 -0.041 0.000 1.244 130 L HN -0.083 nan 8.230 nan 0.000 0.447 131 V N 2.120 121.964 119.914 -0.116 0.000 2.417 131 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 131 V C -0.000 176.057 176.094 -0.062 0.000 1.024 131 V CA -0.610 61.624 62.300 -0.110 0.000 0.861 131 V CB 2.006 33.675 31.823 -0.256 0.000 0.985 131 V HN 0.393 nan 8.190 nan 0.000 0.436 132 V N 5.749 125.653 119.914 -0.016 0.000 2.427 132 V HA 0.579 4.699 4.120 -0.001 0.000 0.286 132 V C -0.250 175.851 176.094 0.012 0.000 1.034 132 V CA -0.398 61.901 62.300 -0.002 0.000 0.893 132 V CB 1.925 33.755 31.823 0.011 0.000 0.982 132 V HN 0.634 nan 8.190 nan 0.000 0.452 133 V N 5.028 124.946 119.914 0.006 0.000 2.638 133 V HA 0.506 4.625 4.120 -0.001 0.000 0.306 133 V C -0.111 175.989 176.094 0.009 0.000 1.052 133 V CA -0.882 61.425 62.300 0.012 0.000 0.885 133 V CB 1.952 33.781 31.823 0.010 0.000 0.999 133 V HN 0.852 nan 8.190 nan 0.000 0.424 134 R N 5.175 125.681 120.500 0.011 0.000 2.202 134 R HA 0.645 4.984 4.340 -0.001 0.000 0.334 134 R C -0.508 175.794 176.300 0.003 0.000 1.036 134 R CA -0.316 55.789 56.100 0.008 0.000 0.878 134 R CB 0.768 31.074 30.300 0.011 0.000 1.067 134 R HN 0.880 nan 8.270 nan 0.000 0.457 135 I N 0.534 121.104 120.570 0.001 0.000 2.863 135 I HA 0.674 4.843 4.170 -0.001 0.000 0.311 135 I C 0.223 176.339 176.117 -0.001 0.000 1.026 135 I CA -1.155 60.144 61.300 -0.001 0.000 1.077 135 I CB 1.929 39.926 38.000 -0.006 0.000 1.262 135 I HN 0.569 nan 8.210 nan 0.000 0.461 136 G N 1.508 110.306 108.800 -0.002 0.000 2.444 136 G HA2 0.532 4.492 3.960 -0.001 0.000 0.268 136 G HA3 0.532 4.492 3.960 -0.001 0.000 0.268 136 G C -0.234 174.664 174.900 -0.002 0.000 1.203 136 G CA 0.126 45.225 45.100 -0.001 0.000 0.835 136 G HN 0.997 nan 8.290 nan 0.000 0.543 137 T N -1.710 112.844 114.554 0.001 0.000 2.693 137 T HA 0.398 4.748 4.350 -0.001 0.000 0.278 137 T C 0.902 175.606 174.700 0.007 0.000 0.994 137 T CA -0.400 61.702 62.100 0.003 0.000 1.033 137 T CB 1.723 70.596 68.868 0.008 0.000 1.342 137 T HN 0.381 nan 8.240 nan 0.000 0.538 138 E N -0.060 120.147 120.200 0.012 0.000 2.265 138 E HA -0.022 4.328 4.350 -0.001 0.000 0.196 138 E C 1.265 177.875 176.600 0.017 0.000 0.996 138 E CA 1.969 58.379 56.400 0.017 0.000 0.832 138 E CB -0.002 29.715 29.700 0.028 0.000 0.756 138 E HN 0.792 nan 8.360 nan 0.000 0.491 139 T N -3.246 111.318 114.554 0.017 0.000 2.709 139 T HA 0.244 4.594 4.350 -0.001 0.000 0.147 139 T C 0.144 174.849 174.700 0.008 0.000 0.821 139 T CA -0.694 61.413 62.100 0.012 0.000 0.830 139 T CB 0.030 68.906 68.868 0.012 0.000 2.347 139 T HN -0.193 nan 8.240 nan 0.000 0.351 140 K N 1.548 121.953 120.400 0.008 0.000 2.218 140 K HA 0.682 5.001 4.320 -0.001 0.000 0.276 140 K C 0.064 176.668 176.600 0.007 0.000 1.022 140 K CA -0.349 55.942 56.287 0.006 0.000 0.946 140 K CB 0.968 33.471 32.500 0.005 0.000 1.000 140 K HN 0.677 nan 8.250 nan 0.000 0.468 141 A N 1.954 124.778 122.820 0.005 0.000 2.466 141 A HA 0.251 4.571 4.320 -0.001 0.000 0.238 141 A C -0.100 177.487 177.584 0.006 0.000 1.074 141 A CA 0.125 52.165 52.037 0.005 0.000 0.774 141 A CB 0.159 19.162 19.000 0.005 0.000 1.015 141 A HN 0.798 nan 8.150 nan 0.000 0.498 142 S N 0.419 116.123 115.700 0.005 0.000 2.794 142 S HA 0.700 5.170 4.470 -0.001 0.000 0.299 142 S C -0.868 173.734 174.600 0.004 0.000 1.179 142 S CA -0.788 57.415 58.200 0.006 0.000 0.838 142 S CB 1.193 64.397 63.200 0.007 0.000 1.206 142 S HN 0.737 nan 8.310 nan 0.000 0.523 143 E N -0.850 119.352 120.200 0.004 0.000 2.183 143 E HA 0.648 4.997 4.350 -0.001 0.000 0.271 143 E C -0.361 176.237 176.600 -0.003 0.000 0.919 143 E CA -0.617 55.784 56.400 0.002 0.000 0.781 143 E CB 1.778 31.482 29.700 0.005 0.000 1.140 143 E HN 0.867 nan 8.360 nan 0.000 0.402 144 G N 0.941 109.737 108.800 -0.006 0.000 2.658 144 G HA2 0.571 4.531 3.960 -0.001 0.000 0.292 144 G HA3 0.571 4.531 3.960 -0.001 0.000 0.292 144 G C -1.547 173.343 174.900 -0.016 0.000 1.320 144 G CA -0.491 44.601 45.100 -0.013 0.000 0.933 144 G HN 0.430 nan 8.290 nan 0.000 0.476 145 V N 0.701 120.601 119.914 -0.022 0.000 2.656 145 V HA 0.600 4.720 4.120 -0.001 0.000 0.307 145 V C -0.742 175.326 176.094 -0.043 0.000 1.051 145 V CA -0.984 61.298 62.300 -0.031 0.000 0.893 145 V CB 1.592 33.400 31.823 -0.027 0.000 0.999 145 V HN 0.584 nan 8.190 nan 0.000 0.426 146 I N 8.872 129.398 120.570 -0.073 0.000 2.291 146 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 146 I C -2.186 173.869 176.117 -0.104 0.000 1.050 146 I CA -1.861 59.380 61.300 -0.098 0.000 1.245 146 I CB 1.247 39.139 38.000 -0.180 0.000 1.405 146 I HN 0.464 nan 8.210 nan 0.000 0.478 147 P HA 0.020 nan 4.420 nan 0.000 0.270 147 P C 0.698 177.962 177.300 -0.059 0.000 1.223 147 P CA -0.081 62.989 63.100 -0.048 0.000 0.785 147 P CB 0.851 32.539 31.700 -0.021 0.000 0.923 148 A N 2.372 125.166 122.820 -0.044 0.000 1.917 148 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 148 A C 2.158 179.732 177.584 -0.016 0.000 1.182 148 A CA 2.520 54.536 52.037 -0.034 0.000 0.633 148 A CB -1.800 17.192 19.000 -0.014 0.000 0.819 148 A HN 0.569 nan 8.150 nan 0.000 0.448 149 A N -0.907 121.910 122.820 -0.006 0.000 2.019 149 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 149 A C 1.688 179.281 177.584 0.015 0.000 1.164 149 A CA 1.540 53.582 52.037 0.008 0.000 0.644 149 A CB -0.236 18.772 19.000 0.012 0.000 0.805 149 A HN 0.440 nan 8.150 nan 0.000 0.449 150 E N 0.134 120.337 120.200 0.004 0.000 2.465 150 E HA 0.086 4.435 4.350 -0.001 0.000 0.191 150 E C 0.046 176.657 176.600 0.018 0.000 1.053 150 E CA 0.095 56.509 56.400 0.024 0.000 0.869 150 E CB 0.113 29.830 29.700 0.028 0.000 0.977 150 E HN 0.726 nan 8.360 nan 0.000 0.483 151 Q N 0.244 120.042 119.800 -0.003 0.000 2.214 151 Q HA 0.388 4.728 4.340 -0.001 0.000 0.251 151 Q C -0.521 175.558 176.000 0.130 0.000 0.936 151 Q CA -0.582 55.232 55.803 0.020 0.000 0.894 151 Q CB 2.485 31.163 28.738 -0.099 0.000 1.252 151 Q HN -0.116 nan 8.270 nan 0.000 0.448 152 V N 3.526 123.596 119.914 0.260 0.000 2.383 152 V HA 0.240 4.360 4.120 -0.001 0.000 0.275 152 V C -2.217 173.951 176.094 0.122 0.000 1.036 152 V CA -1.982 60.404 62.300 0.144 0.000 0.889 152 V CB 1.022 32.894 31.823 0.082 0.000 0.985 152 V HN 0.666 nan 8.190 nan 0.000 0.459 153 P HA 0.161 nan 4.420 nan 0.000 0.260 153 P C 0.978 178.269 177.300 -0.015 0.000 1.185 153 P CA 1.470 64.594 63.100 0.039 0.000 0.763 153 P CB 0.385 32.106 31.700 0.035 0.000 0.776 154 G N 2.159 110.954 108.800 -0.009 0.000 2.176 154 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.253 154 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.253 154 G C 0.138 174.969 174.900 -0.116 0.000 0.979 154 G CA -0.334 44.737 45.100 -0.048 0.000 0.641 154 G HN 0.556 nan 8.290 nan 0.000 0.530 155 E N 1.240 121.338 120.200 -0.170 0.000 2.229 155 E HA 0.479 4.829 4.350 -0.001 0.000 0.283 155 E C 0.593 176.824 176.600 -0.615 0.000 1.030 155 E CA 0.185 56.347 56.400 -0.396 0.000 0.836 155 E CB 0.706 30.131 29.700 -0.459 0.000 1.068 155 E HN 0.287 nan 8.360 nan 0.000 0.401 156 S N 4.128 119.548 115.700 -0.466 0.000 2.488 156 S HA 0.053 4.522 4.470 -0.001 0.000 0.278 156 S C -0.554 173.754 174.600 -0.487 0.000 1.259 156 S CA -0.252 57.745 58.200 -0.339 0.000 1.061 156 S CB 0.209 63.305 63.200 -0.173 0.000 0.910 156 S HN 0.472 nan 8.310 nan 0.000 0.491 157 Y N 2.481 122.786 120.300 0.009 0.000 2.764 157 Y HA 0.362 4.912 4.550 -0.001 0.000 0.350 157 Y C 0.835 176.748 175.900 0.022 0.000 0.982 157 Y CA -0.776 57.331 58.100 0.012 0.000 1.431 157 Y CB -0.055 38.413 38.460 0.014 0.000 1.326 157 Y HN 0.660 nan 8.280 nan 0.000 0.550 158 E N 0.951 121.205 120.200 0.091 0.000 2.392 158 E HA -0.076 4.274 4.350 -0.001 0.000 0.264 158 E C 0.268 176.924 176.600 0.094 0.000 1.024 158 E CA -0.188 56.264 56.400 0.088 0.000 0.903 158 E CB 0.508 30.232 29.700 0.041 0.000 0.963 158 E HN 0.406 nan 8.360 nan 0.000 0.432 159 H N 1.506 120.602 119.070 0.042 0.000 3.094 159 H HA -0.078 4.477 4.556 -0.001 0.000 0.320 159 H C 0.994 176.337 175.328 0.025 0.000 1.000 159 H CA 1.621 57.690 56.048 0.034 0.000 1.413 159 H CB 0.427 30.204 29.762 0.025 0.000 1.405 159 H HN 0.810 nan 8.280 nan 0.000 0.586 160 G N 4.004 112.388 108.800 -0.693 0.000 2.241 160 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 160 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 160 G C 0.243 175.033 174.900 -0.183 0.000 0.998 160 G CA 0.211 45.030 45.100 -0.469 0.000 0.621 160 G HN 0.750 nan 8.290 nan 0.000 0.519 161 N N 0.820 119.456 118.700 -0.108 0.000 2.458 161 N HA 0.317 5.057 4.740 -0.001 0.000 0.258 161 N C 0.290 175.778 175.510 -0.037 0.000 1.219 161 N CA -0.093 52.926 53.050 -0.052 0.000 0.902 161 N CB 0.441 38.914 38.487 -0.022 0.000 1.076 161 N HN 0.375 nan 8.380 nan 0.000 0.455 162 R N 3.474 123.956 120.500 -0.031 0.000 2.312 162 R HA 0.484 4.823 4.340 -0.001 0.000 0.311 162 R C -0.780 175.518 176.300 -0.003 0.000 1.004 162 R CA -0.445 55.644 56.100 -0.018 0.000 0.902 162 R CB 0.475 30.761 30.300 -0.022 0.000 1.073 162 R HN 0.585 nan 8.270 nan 0.000 0.457 163 L N 0.499 121.730 121.223 0.014 0.000 2.479 163 L HA 0.656 4.995 4.340 -0.001 0.000 0.255 163 L C -1.310 175.579 176.870 0.030 0.000 1.026 163 L CA -1.346 53.509 54.840 0.025 0.000 0.842 163 L CB 2.209 44.301 42.059 0.055 0.000 1.444 163 L HN 0.543 nan 8.230 nan 0.000 0.409 164 R N 0.702 121.222 120.500 0.033 0.000 2.428 164 R HA 0.729 5.069 4.340 -0.001 0.000 0.294 164 R C -1.198 175.141 176.300 0.064 0.000 1.000 164 R CA -0.475 55.649 56.100 0.039 0.000 0.960 164 R CB 1.714 32.033 30.300 0.031 0.000 1.076 164 R HN 0.702 nan 8.270 nan 0.000 0.475 165 C N 1.306 120.645 119.300 0.065 0.000 2.971 165 C HA 0.409 4.869 4.460 -0.001 0.000 0.310 165 C C -0.975 174.084 174.990 0.115 0.000 1.285 165 C CA -1.028 58.044 59.018 0.090 0.000 1.593 165 C CB 1.258 29.035 27.740 0.062 0.000 2.076 165 C HN 0.754 nan 8.230 nan 0.000 0.472 166 Y N 0.608 120.902 120.300 -0.009 0.000 2.342 166 Y HA 0.593 5.143 4.550 -0.001 0.000 0.334 166 Y C -0.256 175.609 175.900 -0.060 0.000 1.067 166 Y CA -0.468 57.602 58.100 -0.050 0.000 1.128 166 Y CB 1.004 39.413 38.460 -0.085 0.000 1.200 166 Y HN 0.461 nan 8.280 nan 0.000 0.464 167 V N 8.101 127.662 119.914 -0.589 0.000 2.353 167 V HA 0.075 4.195 4.120 -0.001 0.000 0.264 167 V C 0.718 176.551 176.094 -0.434 0.000 1.049 167 V CA 0.079 62.143 62.300 -0.393 0.000 0.896 167 V CB 0.403 32.036 31.823 -0.316 0.000 1.025 167 V HN 0.845 nan 8.190 nan 0.000 0.475 168 V N 1.933 121.742 119.914 -0.176 0.000 3.506 168 V HA 0.567 4.686 4.120 -0.001 0.000 0.263 168 V C 0.836 176.896 176.094 -0.056 0.000 1.203 168 V CA 0.787 63.045 62.300 -0.070 0.000 1.133 168 V CB -0.122 31.747 31.823 0.075 0.000 0.802 168 V HN 0.808 nan 8.190 nan 0.000 0.459 169 G N -0.739 108.017 108.800 -0.073 0.000 2.766 169 G HA2 0.572 4.532 3.960 -0.001 0.000 0.297 169 G HA3 0.572 4.532 3.960 -0.001 0.000 0.297 169 G C -1.728 173.135 174.900 -0.062 0.000 1.431 169 G CA -0.346 44.721 45.100 -0.054 0.000 1.042 169 G HN 0.230 nan 8.290 nan 0.000 0.542 170 V N 2.114 121.991 119.914 -0.061 0.000 2.445 170 V HA 0.674 4.794 4.120 -0.001 0.000 0.283 170 V C -0.162 175.906 176.094 -0.043 0.000 1.014 170 V CA -0.472 61.795 62.300 -0.055 0.000 0.852 170 V CB 1.374 33.151 31.823 -0.076 0.000 1.021 170 V HN 1.171 nan 8.190 nan 0.000 0.435 171 T N 1.646 116.185 114.554 -0.024 0.000 2.886 171 T HA 0.591 4.941 4.350 -0.001 0.000 0.292 171 T C -0.158 174.543 174.700 0.001 0.000 1.012 171 T CA -1.060 61.032 62.100 -0.014 0.000 0.982 171 T CB 1.613 70.474 68.868 -0.011 0.000 1.018 171 T HN 0.676 nan 8.240 nan 0.000 0.451 172 R N 1.722 122.229 120.500 0.012 0.000 2.523 172 R HA 0.437 4.777 4.340 -0.001 0.000 0.281 172 R C 0.472 176.781 176.300 0.015 0.000 0.969 172 R CA -0.291 55.824 56.100 0.025 0.000 1.093 172 R CB -0.461 29.860 30.300 0.035 0.000 0.917 172 R HN 0.879 nan 8.270 nan 0.000 0.408 173 G N 0.473 109.283 108.800 0.016 0.000 3.105 173 G HA2 0.517 4.477 3.960 -0.001 0.000 0.277 173 G HA3 0.517 4.477 3.960 -0.001 0.000 0.277 173 G C 0.194 175.101 174.900 0.010 0.000 1.375 173 G CA -0.481 44.625 45.100 0.010 0.000 0.962 173 G HN 0.622 nan 8.290 nan 0.000 0.541 174 A N 0.047 122.871 122.820 0.007 0.000 1.952 174 A HA -0.008 4.311 4.320 -0.001 0.000 0.206 174 A C 2.311 179.899 177.584 0.006 0.000 1.213 174 A CA 2.359 54.399 52.037 0.006 0.000 0.690 174 A CB -0.699 18.303 19.000 0.004 0.000 0.854 174 A HN 0.554 nan 8.150 nan 0.000 0.485 175 R N 0.279 120.782 120.500 0.005 0.000 2.056 175 R HA 0.088 4.427 4.340 -0.001 0.000 0.220 175 R C 0.998 177.303 176.300 0.008 0.000 1.187 175 R CA 1.358 57.461 56.100 0.005 0.000 0.932 175 R CB -0.420 29.882 30.300 0.003 0.000 0.821 175 R HN 0.860 nan 8.270 nan 0.000 0.449 176 E N 1.586 121.791 120.200 0.008 0.000 2.349 176 E HA 0.275 4.624 4.350 -0.001 0.000 0.262 176 E C -2.331 174.278 176.600 0.014 0.000 1.088 176 E CA -2.192 54.215 56.400 0.011 0.000 0.899 176 E CB 0.289 29.994 29.700 0.009 0.000 1.044 176 E HN 0.007 nan 8.360 nan 0.000 0.420 177 P HA -0.003 nan 4.420 nan 0.000 0.269 177 P C -0.893 176.412 177.300 0.008 0.000 1.209 177 P CA -0.399 62.713 63.100 0.020 0.000 0.776 177 P CB 0.298 32.017 31.700 0.031 0.000 0.876 178 L N 4.427 125.651 121.223 0.002 0.000 2.281 178 L HA 0.342 4.682 4.340 -0.001 0.000 0.285 178 L C -0.657 176.205 176.870 -0.013 0.000 1.074 178 L CA 0.022 54.859 54.840 -0.005 0.000 0.817 178 L CB -0.470 41.585 42.059 -0.005 0.000 1.168 178 L HN 0.236 nan 8.230 nan 0.000 0.434 179 I N 4.668 125.228 120.570 -0.017 0.000 2.355 179 I HA 0.272 4.442 4.170 -0.001 0.000 0.288 179 I C -0.097 176.003 176.117 -0.029 0.000 0.999 179 I CA -0.301 60.982 61.300 -0.028 0.000 1.163 179 I CB 1.445 39.428 38.000 -0.028 0.000 1.316 179 I HN 0.514 nan 8.210 nan 0.000 0.454 180 T N 7.342 121.875 114.554 -0.034 0.000 2.744 180 T HA 0.539 4.888 4.350 -0.001 0.000 0.291 180 T C -0.018 174.664 174.700 -0.030 0.000 0.957 180 T CA -0.365 61.719 62.100 -0.026 0.000 1.002 180 T CB 0.608 69.466 68.868 -0.016 0.000 0.919 180 T HN 0.271 nan 8.240 nan 0.000 0.468 181 L N 2.285 123.496 121.223 -0.020 0.000 2.334 181 L HA 0.734 5.073 4.340 -0.001 0.000 0.272 181 L C 0.385 177.270 176.870 0.026 0.000 1.020 181 L CA -0.781 54.054 54.840 -0.008 0.000 0.812 181 L CB 1.903 43.956 42.059 -0.010 0.000 1.264 181 L HN 0.550 nan 8.230 nan 0.000 0.439 182 S N 0.653 116.399 115.700 0.078 0.000 2.536 182 S HA 0.495 4.964 4.470 -0.001 0.000 0.287 182 S C 0.120 174.804 174.600 0.141 0.000 1.101 182 S CA -0.673 57.599 58.200 0.120 0.000 0.950 182 S CB 1.666 64.986 63.200 0.200 0.000 1.056 182 S HN 0.609 nan 8.310 nan 0.000 0.481 183 R N 1.629 122.202 120.500 0.122 0.000 2.437 183 R HA 0.141 4.480 4.340 -0.001 0.000 0.257 183 R C 1.300 177.670 176.300 0.117 0.000 0.927 183 R CA 0.826 57.007 56.100 0.134 0.000 1.078 183 R CB 0.007 30.413 30.300 0.177 0.000 1.161 183 R HN 0.840 nan 8.270 nan 0.000 0.529 184 T N -3.321 111.302 114.554 0.115 0.000 3.039 184 T HA 0.025 4.374 4.350 -0.001 0.000 0.250 184 T C 0.936 175.685 174.700 0.081 0.000 1.052 184 T CA 0.029 62.178 62.100 0.082 0.000 1.125 184 T CB -0.209 68.696 68.868 0.063 0.000 0.908 184 T HN 0.229 nan 8.240 nan 0.000 0.473 185 H N 3.712 122.789 119.070 0.012 0.000 3.070 185 H HA 0.107 4.662 4.556 -0.001 0.000 0.313 185 H C -1.531 173.717 175.328 -0.133 0.000 0.997 185 H CA -1.365 54.651 56.048 -0.054 0.000 1.438 185 H CB 0.897 30.633 29.762 -0.045 0.000 1.455 185 H HN -0.037 nan 8.280 nan 0.000 0.575 186 P HA -0.214 nan 4.420 nan 0.000 0.216 186 P C 0.516 177.833 177.300 0.027 0.000 1.153 186 P CA 1.686 64.781 63.100 -0.009 0.000 0.858 186 P CB 0.142 31.787 31.700 -0.092 0.000 0.789 187 N N -0.801 117.954 118.700 0.092 0.000 2.443 187 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 187 N C 1.571 176.854 175.510 -0.378 0.000 1.037 187 N CA 0.020 52.877 53.050 -0.321 0.000 0.896 187 N CB -0.442 37.540 38.487 -0.842 0.000 0.959 187 N HN 0.055 nan 8.380 nan 0.000 0.442 188 L N 0.971 122.030 121.223 -0.274 0.000 2.083 188 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 188 L C 1.917 178.802 176.870 0.026 0.000 1.083 188 L CA 1.384 56.195 54.840 -0.048 0.000 0.752 188 L CB -0.448 41.638 42.059 0.044 0.000 0.899 188 L HN -0.079 nan 8.230 nan 0.000 0.433 189 V N 0.006 119.947 119.914 0.046 0.000 2.343 189 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 189 V C 2.708 178.926 176.094 0.206 0.000 1.051 189 V CA 2.062 64.445 62.300 0.138 0.000 1.036 189 V CB -0.720 31.189 31.823 0.144 0.000 0.654 189 V HN 0.462 nan 8.190 nan 0.000 0.451 190 R N 0.043 120.608 120.500 0.107 0.000 2.073 190 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 190 R C 2.449 178.831 176.300 0.137 0.000 1.134 190 R CA 1.143 57.311 56.100 0.113 0.000 0.952 190 R CB -0.357 29.967 30.300 0.040 0.000 0.850 190 R HN 0.367 nan 8.270 nan 0.000 0.433 191 K N 1.011 121.469 120.400 0.096 0.000 2.057 191 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 191 K C 2.194 178.845 176.600 0.085 0.000 1.049 191 K CA 1.176 57.523 56.287 0.100 0.000 0.931 191 K CB -0.443 32.131 32.500 0.123 0.000 0.714 191 K HN 0.210 nan 8.250 nan 0.000 0.440 192 L N -0.435 120.827 121.223 0.066 0.000 2.042 192 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 192 L C 2.426 179.267 176.870 -0.049 0.000 1.076 192 L CA 1.234 56.065 54.840 -0.015 0.000 0.749 192 L CB -0.482 41.534 42.059 -0.071 0.000 0.893 192 L HN -0.003 nan 8.230 nan 0.000 0.432 193 F N -0.628 119.330 119.950 0.014 0.000 2.171 193 F HA -0.249 4.277 4.527 -0.001 0.000 0.300 193 F C 2.946 178.753 175.800 0.012 0.000 1.090 193 F CA 1.738 59.745 58.000 0.012 0.000 1.293 193 F CB -0.347 38.659 39.000 0.011 0.000 1.013 193 F HN 0.031 nan 8.300 nan 0.000 0.486 194 S N 0.017 115.820 115.700 0.172 0.000 2.402 194 S HA -0.114 4.355 4.470 -0.001 0.000 0.229 194 S C 2.094 176.733 174.600 0.064 0.000 1.021 194 S CA 0.845 59.108 58.200 0.106 0.000 0.974 194 S CB -0.333 62.915 63.200 0.081 0.000 0.800 194 S HN 0.342 nan 8.310 nan 0.000 0.484 195 L N 0.793 122.041 121.223 0.041 0.000 2.093 195 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 195 L C 2.462 179.331 176.870 -0.002 0.000 1.085 195 L CA 1.153 56.001 54.840 0.012 0.000 0.755 195 L CB -0.349 41.708 42.059 -0.004 0.000 0.904 195 L HN 0.322 nan 8.230 nan 0.000 0.435 196 E N -0.645 119.542 120.200 -0.021 0.000 2.400 196 E HA 0.087 4.436 4.350 -0.001 0.000 0.195 196 E C 0.077 176.687 176.600 0.016 0.000 1.012 196 E CA 0.303 56.681 56.400 -0.036 0.000 0.875 196 E CB 0.671 30.296 29.700 -0.124 0.000 0.859 196 E HN 0.158 nan 8.360 nan 0.000 0.498 197 V N 3.084 123.035 119.914 0.063 0.000 2.325 197 V HA 0.137 4.257 4.120 -0.001 0.000 0.280 197 V C -1.896 174.236 176.094 0.062 0.000 1.016 197 V CA -1.335 61.017 62.300 0.086 0.000 0.818 197 V CB 1.776 33.696 31.823 0.162 0.000 1.019 197 V HN -0.110 nan 8.190 nan 0.000 0.434 198 P HA -0.120 nan 4.420 nan 0.000 0.218 198 P C 1.247 178.566 177.300 0.031 0.000 1.148 198 P CA 1.074 64.192 63.100 0.031 0.000 0.822 198 P CB 0.513 32.227 31.700 0.023 0.000 0.784 199 E N -0.795 119.426 120.200 0.035 0.000 2.150 199 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 199 E C 1.983 178.599 176.600 0.027 0.000 0.985 199 E CA 0.870 57.286 56.400 0.027 0.000 0.814 199 E CB -0.778 28.938 29.700 0.026 0.000 0.752 199 E HN 0.279 nan 8.360 nan 0.000 0.466 200 I N 0.389 120.985 120.570 0.044 0.000 2.286 200 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 200 I C 2.289 178.428 176.117 0.037 0.000 1.104 200 I CA 0.844 62.170 61.300 0.042 0.000 1.397 200 I CB -0.297 37.748 38.000 0.075 0.000 1.072 200 I HN 0.098 nan 8.210 nan 0.000 0.417 201 A N 1.356 124.201 122.820 0.042 0.000 1.978 201 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 201 A C 1.727 179.324 177.584 0.022 0.000 1.170 201 A CA 2.288 54.345 52.037 0.033 0.000 0.636 201 A CB -0.659 18.360 19.000 0.032 0.000 0.810 201 A HN 0.622 nan 8.150 nan 0.000 0.448 202 D N -3.260 117.151 120.400 0.019 0.000 2.349 202 D HA 0.324 4.964 4.640 -0.001 0.000 0.214 202 D C 1.107 177.412 176.300 0.007 0.000 1.063 202 D CA 0.920 54.927 54.000 0.012 0.000 0.847 202 D CB -0.279 40.528 40.800 0.011 0.000 0.933 202 D HN 0.748 nan 8.370 nan 0.000 0.513 203 G N -0.367 108.437 108.800 0.007 0.000 2.175 203 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.244 203 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.244 203 G C 1.272 176.169 174.900 -0.005 0.000 0.982 203 G CA 0.426 45.526 45.100 -0.001 0.000 0.641 203 G HN 0.320 nan 8.290 nan 0.000 0.527 204 S N -1.218 114.482 115.700 -0.000 0.000 2.406 204 S HA 0.292 4.762 4.470 -0.001 0.000 0.228 204 S C 0.935 175.531 174.600 -0.006 0.000 1.020 204 S CA 1.209 59.408 58.200 -0.002 0.000 0.965 204 S CB 0.502 63.705 63.200 0.004 0.000 0.798 204 S HN 0.657 nan 8.310 nan 0.000 0.488 205 V N 2.492 122.403 119.914 -0.006 0.000 2.656 205 V HA 0.389 4.508 4.120 -0.001 0.000 0.307 205 V C -0.666 175.412 176.094 -0.026 0.000 1.051 205 V CA -0.988 61.303 62.300 -0.015 0.000 0.893 205 V CB 2.104 33.924 31.823 -0.006 0.000 0.999 205 V HN 0.390 nan 8.190 nan 0.000 0.426 206 E N 4.389 124.560 120.200 -0.049 0.000 2.256 206 E HA 0.668 5.017 4.350 -0.001 0.000 0.267 206 E C -1.225 175.322 176.600 -0.088 0.000 0.892 206 E CA -0.919 55.442 56.400 -0.065 0.000 0.775 206 E CB 2.636 32.290 29.700 -0.078 0.000 1.207 206 E HN 0.516 nan 8.360 nan 0.000 0.420 207 I N 3.273 123.793 120.570 -0.084 0.000 2.322 207 I HA 0.019 4.188 4.170 -0.001 0.000 0.292 207 I C 0.728 176.785 176.117 -0.100 0.000 1.060 207 I CA -0.354 60.887 61.300 -0.099 0.000 1.309 207 I CB 1.179 39.125 38.000 -0.090 0.000 1.415 207 I HN 0.529 nan 8.210 nan 0.000 0.492 208 V N 5.945 125.781 119.914 -0.129 0.000 2.649 208 V HA 0.180 4.299 4.120 -0.001 0.000 0.248 208 V C 0.861 176.918 176.094 -0.062 0.000 1.054 208 V CA 0.970 63.163 62.300 -0.179 0.000 1.073 208 V CB -0.327 31.254 31.823 -0.403 0.000 0.699 208 V HN 0.848 nan 8.190 nan 0.000 0.463 209 A N -1.008 121.817 122.820 0.008 0.000 2.605 209 A HA 0.719 5.038 4.320 -0.001 0.000 0.294 209 A C -1.583 176.028 177.584 0.046 0.000 1.062 209 A CA -0.353 51.721 52.037 0.062 0.000 0.682 209 A CB 1.891 20.993 19.000 0.170 0.000 1.278 209 A HN -0.041 nan 8.150 nan 0.000 0.410 210 V N 0.543 120.477 119.914 0.033 0.000 2.623 210 V HA 0.746 4.865 4.120 -0.001 0.000 0.304 210 V C 0.014 176.119 176.094 0.018 0.000 1.054 210 V CA -0.025 62.286 62.300 0.017 0.000 0.882 210 V CB 1.704 33.530 31.823 0.006 0.000 1.002 210 V HN 1.727 nan 8.190 nan 0.000 0.424 211 A N 5.196 128.028 122.820 0.018 0.000 2.291 211 A HA 0.869 5.188 4.320 -0.001 0.000 0.311 211 A C -0.404 177.188 177.584 0.015 0.000 1.224 211 A CA -0.634 51.409 52.037 0.010 0.000 0.821 211 A CB 0.892 19.895 19.000 0.006 0.000 1.172 211 A HN 0.839 nan 8.150 nan 0.000 0.494 212 R N 1.897 122.402 120.500 0.009 0.000 2.670 212 R HA 0.564 4.903 4.340 -0.001 0.000 0.289 212 R C -1.172 175.145 176.300 0.029 0.000 0.965 212 R CA -0.297 55.816 56.100 0.021 0.000 0.899 212 R CB 1.383 31.691 30.300 0.013 0.000 1.173 212 R HN 0.708 nan 8.270 nan 0.000 0.456 213 E N 2.591 122.825 120.200 0.057 0.000 2.346 213 E HA 0.289 4.638 4.350 -0.001 0.000 0.239 213 E C -1.003 175.653 176.600 0.093 0.000 0.943 213 E CA -0.533 55.925 56.400 0.097 0.000 0.751 213 E CB 1.701 31.478 29.700 0.129 0.000 1.241 213 E HN 0.730 nan 8.360 nan 0.000 0.423 214 A N 1.947 124.792 122.820 0.041 0.000 2.566 214 A HA 0.368 4.687 4.320 -0.001 0.000 0.245 214 A C 1.405 178.907 177.584 -0.136 0.000 1.056 214 A CA 1.152 53.181 52.037 -0.013 0.000 0.757 214 A CB -0.301 18.704 19.000 0.007 0.000 0.979 214 A HN 0.904 nan 8.150 nan 0.000 0.508 215 G N 1.555 110.246 108.800 -0.182 0.000 2.234 215 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.235 215 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.235 215 G C 0.679 175.279 174.900 -0.501 0.000 0.997 215 G CA 0.715 45.590 45.100 -0.375 0.000 0.623 215 G HN 0.921 nan 8.290 nan 0.000 0.514 216 H N -0.669 118.410 119.070 0.016 0.000 2.143 216 H HA 0.381 4.936 4.556 -0.001 0.000 0.238 216 H C 1.207 176.545 175.328 0.017 0.000 0.914 216 H CA 1.118 57.174 56.048 0.013 0.000 1.154 216 H CB 0.822 30.590 29.762 0.010 0.000 1.359 216 H HN 0.552 nan 8.280 nan 0.000 0.493 217 R N 0.525 121.114 120.500 0.148 0.000 2.604 217 R HA 0.406 4.746 4.340 -0.001 0.000 0.261 217 R C -1.697 174.647 176.300 0.074 0.000 1.080 217 R CA -0.245 55.910 56.100 0.093 0.000 0.917 217 R CB 1.818 32.167 30.300 0.082 0.000 1.252 217 R HN 0.082 nan 8.270 nan 0.000 0.456 218 S N 2.087 117.828 115.700 0.069 0.000 2.513 218 S HA 0.498 4.968 4.470 -0.001 0.000 0.299 218 S C -1.234 173.398 174.600 0.052 0.000 1.087 218 S CA -0.852 57.386 58.200 0.062 0.000 1.012 218 S CB 1.752 64.998 63.200 0.078 0.000 1.044 218 S HN 0.430 nan 8.310 nan 0.000 0.485 219 K N 2.351 122.771 120.400 0.034 0.000 2.182 219 K HA 0.601 4.920 4.320 -0.001 0.000 0.262 219 K C -0.603 176.006 176.600 0.014 0.000 0.957 219 K CA -0.532 55.769 56.287 0.025 0.000 0.842 219 K CB 1.228 33.737 32.500 0.016 0.000 1.099 219 K HN 0.645 nan 8.250 nan 0.000 0.438 220 I N -1.015 119.546 120.570 -0.015 0.000 2.509 220 I HA 0.647 4.816 4.170 -0.001 0.000 0.293 220 I C -0.747 175.366 176.117 -0.008 0.000 1.020 220 I CA -0.953 60.314 61.300 -0.055 0.000 1.088 220 I CB 2.178 40.047 38.000 -0.218 0.000 1.267 220 I HN 0.480 nan 8.210 nan 0.000 0.430 221 A N 6.128 128.983 122.820 0.057 0.000 2.292 221 A HA 0.824 5.144 4.320 -0.001 0.000 0.319 221 A C -0.201 177.392 177.584 0.016 0.000 1.206 221 A CA -0.480 51.635 52.037 0.130 0.000 0.835 221 A CB 1.171 20.393 19.000 0.371 0.000 1.164 221 A HN 1.130 nan 8.150 nan 0.000 0.505 222 V N 0.581 120.498 119.914 0.005 0.000 3.074 222 V HA 1.008 5.128 4.120 -0.001 0.000 0.314 222 V C -0.577 175.510 176.094 -0.011 0.000 1.117 222 V CA -1.057 61.217 62.300 -0.044 0.000 1.014 222 V CB 1.762 33.538 31.823 -0.078 0.000 1.057 222 V HN 1.318 nan 8.190 nan 0.000 0.438 223 R N 0.703 121.179 120.500 -0.040 0.000 2.680 223 R HA 0.735 5.074 4.340 -0.001 0.000 0.269 223 R C -1.179 175.105 176.300 -0.027 0.000 1.026 223 R CA -0.403 55.687 56.100 -0.016 0.000 0.889 223 R CB 1.655 31.943 30.300 -0.020 0.000 1.241 223 R HN 0.820 nan 8.270 nan 0.000 0.463 224 S N 0.374 116.066 115.700 -0.012 0.000 2.508 224 S HA 0.283 4.753 4.470 -0.001 0.000 0.284 224 S C -0.121 174.470 174.600 -0.015 0.000 1.192 224 S CA -0.809 57.383 58.200 -0.012 0.000 1.070 224 S CB 0.786 63.983 63.200 -0.005 0.000 1.004 224 S HN 0.679 nan 8.310 nan 0.000 0.493 225 N N 2.393 121.084 118.700 -0.016 0.000 2.270 225 N HA 0.157 4.896 4.740 -0.001 0.000 0.198 225 N C -0.854 174.651 175.510 -0.008 0.000 1.117 225 N CA 0.267 53.308 53.050 -0.015 0.000 0.845 225 N CB 0.661 39.137 38.487 -0.017 0.000 0.980 225 N HN 0.304 nan 8.380 nan 0.000 0.486 226 V N 0.830 120.741 119.914 -0.006 0.000 2.531 226 V HA 0.494 4.613 4.120 -0.001 0.000 0.301 226 V C 0.038 176.131 176.094 -0.002 0.000 1.034 226 V CA -1.637 60.661 62.300 -0.003 0.000 0.865 226 V CB 1.581 33.403 31.823 -0.001 0.000 0.995 226 V HN 0.100 nan 8.190 nan 0.000 0.424 227 A N 3.338 126.157 122.820 -0.002 0.000 2.566 227 A HA 0.460 4.779 4.320 -0.001 0.000 0.245 227 A C 1.581 179.164 177.584 -0.001 0.000 1.056 227 A CA 0.965 53.002 52.037 -0.002 0.000 0.757 227 A CB -0.639 18.360 19.000 -0.001 0.000 0.979 227 A HN 2.399 nan 8.150 nan 0.000 0.508 228 G N 0.714 109.514 108.800 -0.001 0.000 2.168 228 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.263 228 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.263 228 G C 0.055 174.956 174.900 0.002 0.000 0.977 228 G CA 0.601 45.702 45.100 0.000 0.000 0.659 228 G HN 1.776 nan 8.290 nan 0.000 0.533 229 L N 1.140 122.364 121.223 0.002 0.000 2.265 229 L HA 0.689 5.029 4.340 -0.001 0.000 0.289 229 L C 0.077 176.949 176.870 0.003 0.000 1.033 229 L CA -1.479 53.363 54.840 0.003 0.000 0.814 229 L CB 1.106 43.167 42.059 0.004 0.000 1.203 229 L HN 0.162 nan 8.230 nan 0.000 0.423 230 N N 4.173 122.876 118.700 0.006 0.000 2.399 230 N HA 0.202 4.941 4.740 -0.001 0.000 0.259 230 N C 0.824 176.339 175.510 0.008 0.000 1.160 230 N CA 0.664 53.718 53.050 0.006 0.000 0.946 230 N CB 1.427 39.919 38.487 0.008 0.000 1.156 230 N HN 0.791 nan 8.380 nan 0.000 0.489 231 A N 4.914 127.736 122.820 0.004 0.000 1.898 231 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 231 A C 2.051 179.637 177.584 0.003 0.000 1.181 231 A CA 1.262 53.300 52.037 0.001 0.000 0.620 231 A CB -0.466 18.529 19.000 -0.008 0.000 0.819 231 A HN 0.763 nan 8.150 nan 0.000 0.442 232 K N -0.526 119.877 120.400 0.004 0.000 2.026 232 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 232 K C 2.019 178.635 176.600 0.026 0.000 1.048 232 K CA 1.505 57.798 56.287 0.009 0.000 0.929 232 K CB -0.554 31.952 32.500 0.011 0.000 0.713 232 K HN 0.373 nan 8.250 nan 0.000 0.439 233 G N 0.321 109.135 108.800 0.024 0.000 2.422 233 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 233 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 233 G C 1.556 176.480 174.900 0.040 0.000 1.146 233 G CA 0.841 45.959 45.100 0.030 0.000 0.769 233 G HN 0.444 nan 8.290 nan 0.000 0.547 234 A N -0.237 122.605 122.820 0.037 0.000 1.972 234 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 234 A C 2.443 180.075 177.584 0.080 0.000 1.169 234 A CA 1.684 53.750 52.037 0.047 0.000 0.635 234 A CB -0.728 18.294 19.000 0.037 0.000 0.810 234 A HN 0.419 nan 8.150 nan 0.000 0.446 235 C N -1.087 118.267 119.300 0.090 0.000 2.495 235 C HA 0.210 4.669 4.460 -0.001 0.000 0.275 235 C C 2.439 177.563 174.990 0.223 0.000 1.392 235 C CA 0.294 59.420 59.018 0.180 0.000 1.766 235 C CB -1.119 26.661 27.740 0.067 0.000 1.933 235 C HN 0.614 nan 8.230 nan 0.000 0.519 236 I N 0.597 121.244 120.570 0.128 0.000 2.296 236 I HA 0.190 4.360 4.170 -0.001 0.000 0.242 236 I C 1.571 177.735 176.117 0.079 0.000 1.087 236 I CA 1.502 62.866 61.300 0.108 0.000 1.393 236 I CB -0.864 37.178 38.000 0.071 0.000 1.093 236 I HN 0.476 nan 8.210 nan 0.000 0.421 237 G N 1.313 110.150 108.800 0.061 0.000 2.781 237 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.683 237 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.683 237 G C -2.709 172.209 174.900 0.030 0.000 1.390 237 G CA -0.980 44.145 45.100 0.041 0.000 0.850 237 G HN 0.132 nan 8.290 nan 0.000 0.557 238 P HA 0.253 nan 4.420 nan 0.000 0.267 238 P C 1.023 178.333 177.300 0.016 0.000 1.209 238 P CA 0.778 63.888 63.100 0.017 0.000 0.763 238 P CB 0.370 32.078 31.700 0.013 0.000 0.816 239 M N 1.507 121.117 119.600 0.016 0.000 2.811 239 M HA -0.262 4.217 4.480 -0.001 0.000 0.183 239 M C 0.993 177.303 176.300 0.017 0.000 0.618 239 M CA 1.245 56.554 55.300 0.015 0.000 0.633 239 M CB -2.671 29.935 32.600 0.010 0.000 2.305 239 M HN 0.742 nan 8.290 nan 0.000 0.472 240 G N 0.044 108.859 108.800 0.024 0.000 2.160 240 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.251 240 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.251 240 G C 0.352 175.264 174.900 0.020 0.000 1.008 240 G CA 0.746 45.864 45.100 0.030 0.000 0.724 240 G HN 0.676 nan 8.290 nan 0.000 0.514 241 Q N -0.976 118.831 119.800 0.012 0.000 2.170 241 Q HA -0.036 4.304 4.340 -0.001 0.000 0.203 241 Q C 2.856 178.847 176.000 -0.015 0.000 0.976 241 Q CA 1.534 57.336 55.803 -0.002 0.000 0.858 241 Q CB -0.050 28.686 28.738 -0.003 0.000 0.907 241 Q HN 0.719 nan 8.270 nan 0.000 0.433 242 R N -0.207 120.291 120.500 -0.003 0.000 2.062 242 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 242 R C 2.377 178.626 176.300 -0.084 0.000 1.136 242 R CA 1.333 57.417 56.100 -0.026 0.000 0.948 242 R CB -0.642 29.674 30.300 0.027 0.000 0.845 242 R HN 0.109 nan 8.270 nan 0.000 0.430 243 V N 1.022 120.935 119.914 -0.002 0.000 2.626 243 V HA -0.200 3.919 4.120 -0.001 0.000 0.252 243 V C 2.006 178.068 176.094 -0.053 0.000 1.067 243 V CA 1.635 63.933 62.300 -0.004 0.000 1.081 243 V CB -0.254 31.676 31.823 0.178 0.000 0.686 243 V HN 0.180 nan 8.190 nan 0.000 0.468 244 R N 0.519 121.001 120.500 -0.030 0.000 2.092 244 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 244 R C 2.086 178.347 176.300 -0.065 0.000 1.119 244 R CA 1.664 57.745 56.100 -0.032 0.000 0.970 244 R CB -0.418 29.872 30.300 -0.015 0.000 0.864 244 R HN 0.536 nan 8.270 nan 0.000 0.440 245 N N -0.383 118.265 118.700 -0.087 0.000 2.223 245 N HA -0.127 4.613 4.740 -0.001 0.000 0.185 245 N C 1.536 176.961 175.510 -0.141 0.000 1.016 245 N CA 1.116 54.106 53.050 -0.100 0.000 0.863 245 N CB -0.136 38.295 38.487 -0.094 0.000 0.983 245 N HN 0.043 nan 8.380 nan 0.000 0.429 246 V N 1.199 120.976 119.914 -0.227 0.000 2.379 246 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 246 V C 2.263 178.273 176.094 -0.141 0.000 1.044 246 V CA 1.132 63.265 62.300 -0.279 0.000 1.036 246 V CB -0.360 31.093 31.823 -0.618 0.000 0.664 246 V HN 0.260 nan 8.190 nan 0.000 0.453 247 M N -0.431 119.111 119.600 -0.096 0.000 2.117 247 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 247 M C 2.530 178.805 176.300 -0.042 0.000 1.065 247 M CA 1.977 57.253 55.300 -0.040 0.000 1.114 247 M CB -0.576 32.016 32.600 -0.015 0.000 1.361 247 M HN 0.391 nan 8.290 nan 0.000 0.408 248 S N 0.355 116.025 115.700 -0.050 0.000 2.359 248 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 248 S C 1.783 176.356 174.600 -0.045 0.000 1.035 248 S CA 1.953 60.127 58.200 -0.044 0.000 1.018 248 S CB -0.196 62.978 63.200 -0.044 0.000 0.876 248 S HN 0.436 nan 8.310 nan 0.000 0.448 249 E N 0.985 121.153 120.200 -0.052 0.000 2.160 249 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 249 E C 1.233 177.815 176.600 -0.031 0.000 0.991 249 E CA 1.105 57.480 56.400 -0.041 0.000 0.810 249 E CB -0.341 29.332 29.700 -0.045 0.000 0.742 249 E HN 0.601 nan 8.360 nan 0.000 0.466 250 L N 1.083 122.286 121.223 -0.033 0.000 2.737 250 L HA 0.154 4.493 4.340 -0.001 0.000 0.236 250 L C 0.218 177.066 176.870 -0.037 0.000 1.219 250 L CA 0.343 55.170 54.840 -0.022 0.000 1.021 250 L CB -0.700 41.354 42.059 -0.009 0.000 1.291 250 L HN 0.143 nan 8.230 nan 0.000 0.470 251 S N -0.727 114.945 115.700 -0.047 0.000 3.427 251 S HA -0.256 4.213 4.470 -0.001 0.000 0.373 251 S C 1.166 175.738 174.600 -0.048 0.000 0.973 251 S CA 0.626 58.791 58.200 -0.058 0.000 1.218 251 S CB -2.012 61.135 63.200 -0.087 0.000 0.912 251 S HN 0.985 nan 8.310 nan 0.000 0.483 252 G N -0.326 108.455 108.800 -0.032 0.000 2.194 252 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.236 252 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.236 252 G C -0.180 174.715 174.900 -0.007 0.000 0.987 252 G CA 0.389 45.478 45.100 -0.019 0.000 0.635 252 G HN 1.282 nan 8.290 nan 0.000 0.520 253 E N 1.619 121.811 120.200 -0.013 0.000 2.652 253 E HA 0.190 4.539 4.350 -0.001 0.000 0.255 253 E C 0.404 177.021 176.600 0.030 0.000 0.952 253 E CA 0.110 56.513 56.400 0.004 0.000 0.947 253 E CB 0.373 30.073 29.700 0.001 0.000 0.912 253 E HN 0.192 nan 8.360 nan 0.000 0.489 254 K N 4.343 124.770 120.400 0.046 0.000 2.270 254 K HA 0.299 4.619 4.320 -0.001 0.000 0.276 254 K C -0.110 176.533 176.600 0.071 0.000 1.023 254 K CA -0.180 56.139 56.287 0.054 0.000 0.955 254 K CB 0.719 33.251 32.500 0.053 0.000 0.975 254 K HN 0.464 nan 8.250 nan 0.000 0.471 255 I N 2.322 122.944 120.570 0.087 0.000 2.447 255 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 255 I C -0.713 175.460 176.117 0.093 0.000 1.023 255 I CA -0.765 60.604 61.300 0.116 0.000 1.083 255 I CB 1.861 39.986 38.000 0.208 0.000 1.245 255 I HN 0.316 nan 8.210 nan 0.000 0.434 256 D N 7.723 128.162 120.400 0.066 0.000 2.347 256 D HA 0.406 5.045 4.640 -0.001 0.000 0.235 256 D C -0.117 176.202 176.300 0.031 0.000 1.149 256 D CA 0.004 54.031 54.000 0.045 0.000 0.850 256 D CB 1.359 42.176 40.800 0.029 0.000 1.061 256 D HN 0.273 nan 8.370 nan 0.000 0.487 257 I N 3.495 124.081 120.570 0.028 0.000 2.325 257 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 257 I C -0.093 176.032 176.117 0.012 0.000 1.019 257 I CA -0.485 60.810 61.300 -0.009 0.000 1.302 257 I CB 0.800 38.793 38.000 -0.011 0.000 1.401 257 I HN 0.087 nan 8.210 nan 0.000 0.485 258 I N 5.201 125.787 120.570 0.026 0.000 2.441 258 I HA 0.263 4.432 4.170 -0.001 0.000 0.295 258 I C -0.117 176.050 176.117 0.084 0.000 0.994 258 I CA -0.702 60.641 61.300 0.070 0.000 1.144 258 I CB 1.549 39.623 38.000 0.123 0.000 1.314 258 I HN 0.434 nan 8.210 nan 0.000 0.445 259 D N 4.923 125.363 120.400 0.067 0.000 2.371 259 D HA 0.013 4.652 4.640 -0.001 0.000 0.256 259 D C -0.158 176.165 176.300 0.038 0.000 1.193 259 D CA 0.154 54.179 54.000 0.040 0.000 0.881 259 D CB 0.721 41.524 40.800 0.005 0.000 1.143 259 D HN 0.321 nan 8.370 nan 0.000 0.473 260 Y N 2.335 122.543 120.300 -0.153 0.000 2.550 260 Y HA 0.110 4.659 4.550 -0.001 0.000 0.343 260 Y C 0.095 175.751 175.900 -0.406 0.000 1.245 260 Y CA 0.595 58.413 58.100 -0.470 0.000 1.462 260 Y CB 0.661 38.851 38.460 -0.450 0.000 1.340 260 Y HN 0.250 nan 8.280 nan 0.000 0.604 261 D N 3.523 122.935 120.400 -1.646 0.000 2.927 261 D HA 0.101 4.740 4.640 -0.001 0.000 0.219 261 D C -0.557 174.974 176.300 -1.281 0.000 1.248 261 D CA -0.406 52.978 54.000 -1.026 0.000 0.861 261 D CB 1.698 42.228 40.800 -0.450 0.000 1.677 261 D HN 0.691 nan 8.370 nan 0.000 0.511 262 D N 1.007 121.015 120.400 -0.654 0.000 2.269 262 D HA -0.079 4.560 4.640 -0.001 0.000 0.208 262 D C 0.119 176.304 176.300 -0.191 0.000 0.963 262 D CA 0.793 54.613 54.000 -0.301 0.000 0.864 262 D CB 0.280 41.050 40.800 -0.050 0.000 0.936 262 D HN 0.429 nan 8.370 nan 0.000 0.505 263 D N -0.005 120.268 120.400 -0.213 0.000 2.295 263 D HA 0.067 4.706 4.640 -0.001 0.000 0.248 263 D C -1.673 174.514 176.300 -0.188 0.000 1.154 263 D CA -1.773 52.136 54.000 -0.152 0.000 0.857 263 D CB 1.978 42.702 40.800 -0.128 0.000 1.117 263 D HN -0.200 nan 8.370 nan 0.000 0.468 264 P HA -0.193 nan 4.420 nan 0.000 0.215 264 P C 1.014 178.008 177.300 -0.508 0.000 1.157 264 P CA 1.542 64.334 63.100 -0.513 0.000 0.874 264 P CB 0.056 31.228 31.700 -0.880 0.000 0.790 265 A N -0.179 122.409 122.820 -0.387 0.000 1.908 265 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 265 A C 2.308 179.776 177.584 -0.193 0.000 1.181 265 A CA 1.769 53.639 52.037 -0.279 0.000 0.627 265 A CB -1.131 17.761 19.000 -0.180 0.000 0.818 265 A HN 0.076 nan 8.150 nan 0.000 0.445 266 R N -2.078 118.330 120.500 -0.154 0.000 2.090 266 R HA 0.000 4.340 4.340 -0.001 0.000 0.228 266 R C 2.120 178.394 176.300 -0.043 0.000 1.110 266 R CA 1.347 57.385 56.100 -0.103 0.000 0.973 266 R CB -0.414 29.821 30.300 -0.108 0.000 0.869 266 R HN 0.702 nan 8.270 nan 0.000 0.440 267 F N 0.838 120.618 119.950 -0.284 0.000 2.084 267 F HA -0.240 4.286 4.527 -0.001 0.000 0.296 267 F C 2.163 177.843 175.800 -0.201 0.000 1.111 267 F CA 0.893 58.731 58.000 -0.270 0.000 1.224 267 F CB 0.009 38.807 39.000 -0.337 0.000 0.991 267 F HN -0.234 nan 8.300 nan 0.000 0.471 268 V N 0.917 120.675 119.914 -0.260 0.000 2.282 268 V HA -0.397 3.722 4.120 -0.001 0.000 0.249 268 V C 2.680 178.673 176.094 -0.169 0.000 1.057 268 V CA 1.924 64.049 62.300 -0.291 0.000 1.032 268 V CB -1.477 30.167 31.823 -0.298 0.000 0.645 268 V HN 0.526 nan 8.190 nan 0.000 0.447 269 A N 0.272 123.017 122.820 -0.126 0.000 1.908 269 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 269 A C 2.053 179.603 177.584 -0.058 0.000 1.181 269 A CA 2.207 54.193 52.037 -0.085 0.000 0.627 269 A CB -0.716 18.240 19.000 -0.073 0.000 0.818 269 A HN 0.602 nan 8.150 nan 0.000 0.445 270 N N 0.463 119.147 118.700 -0.026 0.000 2.120 270 N HA -0.088 4.651 4.740 -0.001 0.000 0.188 270 N C 1.836 177.349 175.510 0.004 0.000 1.024 270 N CA 1.624 54.683 53.050 0.015 0.000 0.852 270 N CB -0.652 37.887 38.487 0.087 0.000 1.003 270 N HN 0.466 nan 8.380 nan 0.000 0.424 271 A N 0.835 123.628 122.820 -0.044 0.000 1.972 271 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 271 A C 2.176 179.720 177.584 -0.067 0.000 1.169 271 A CA 0.892 52.877 52.037 -0.086 0.000 0.635 271 A CB -0.691 18.155 19.000 -0.257 0.000 0.810 271 A HN 0.256 nan 8.150 nan 0.000 0.446 272 L N -0.039 121.141 121.223 -0.072 0.000 2.465 272 L HA -0.011 4.329 4.340 -0.001 0.000 0.224 272 L C 1.447 178.291 176.870 -0.044 0.000 1.145 272 L CA -0.012 54.792 54.840 -0.060 0.000 0.834 272 L CB -0.330 41.688 42.059 -0.068 0.000 0.944 272 L HN 0.345 nan 8.230 nan 0.000 0.451 273 S N 0.642 116.323 115.700 -0.032 0.000 2.558 273 S HA 0.027 4.497 4.470 -0.001 0.000 0.287 273 S C -1.143 173.449 174.600 -0.014 0.000 1.321 273 S CA -1.030 57.158 58.200 -0.020 0.000 1.048 273 S CB 0.631 63.828 63.200 -0.006 0.000 0.844 273 S HN 0.075 nan 8.310 nan 0.000 0.512 274 P HA 0.125 nan 4.420 nan 0.000 0.242 274 P C 0.084 177.366 177.300 -0.030 0.000 1.197 274 P CA 0.186 63.279 63.100 -0.012 0.000 0.765 274 P CB -0.271 31.427 31.700 -0.003 0.000 0.936 275 A N 1.146 123.938 122.820 -0.046 0.000 2.483 275 A HA 0.216 4.535 4.320 -0.001 0.000 0.238 275 A C 0.557 178.098 177.584 -0.073 0.000 1.070 275 A CA 0.124 52.116 52.037 -0.075 0.000 0.770 275 A CB 0.124 19.073 19.000 -0.086 0.000 1.008 275 A HN -0.085 nan 8.150 nan 0.000 0.497 276 K N 0.528 120.870 120.400 -0.096 0.000 2.144 276 K HA 0.465 4.785 4.320 -0.001 0.000 0.270 276 K C -0.195 176.355 176.600 -0.083 0.000 1.005 276 K CA -0.395 55.847 56.287 -0.075 0.000 0.932 276 K CB 1.364 33.823 32.500 -0.068 0.000 1.021 276 K HN 0.798 nan 8.250 nan 0.000 0.462 277 V N 0.480 120.358 119.914 -0.061 0.000 2.680 277 V HA 0.341 4.461 4.120 -0.001 0.000 0.309 277 V C 0.546 176.613 176.094 -0.045 0.000 1.052 277 V CA -0.708 61.556 62.300 -0.060 0.000 0.908 277 V CB 1.901 33.687 31.823 -0.061 0.000 1.001 277 V HN 0.439 nan 8.190 nan 0.000 0.431 278 V N 3.488 123.376 119.914 -0.042 0.000 2.379 278 V HA 0.192 4.311 4.120 -0.001 0.000 0.243 278 V C 1.119 177.195 176.094 -0.029 0.000 1.035 278 V CA 1.814 64.098 62.300 -0.028 0.000 1.035 278 V CB 0.397 32.208 31.823 -0.020 0.000 0.673 278 V HN 1.263 nan 8.190 nan 0.000 0.457 279 S N -1.651 114.028 115.700 -0.035 0.000 2.567 279 S HA 0.600 5.070 4.470 -0.001 0.000 0.270 279 S C -1.581 172.992 174.600 -0.045 0.000 1.152 279 S CA -0.561 57.617 58.200 -0.037 0.000 0.835 279 S CB 1.974 65.158 63.200 -0.027 0.000 1.115 279 S HN -0.066 nan 8.310 nan 0.000 0.459 280 V N 2.051 121.933 119.914 -0.054 0.000 2.656 280 V HA 0.808 4.927 4.120 -0.001 0.000 0.307 280 V C -0.277 175.782 176.094 -0.058 0.000 1.051 280 V CA -0.520 61.741 62.300 -0.066 0.000 0.893 280 V CB 2.035 33.795 31.823 -0.104 0.000 0.999 280 V HN 0.927 nan 8.190 nan 0.000 0.426 281 S N 2.302 117.978 115.700 -0.040 0.000 2.532 281 S HA 0.575 5.044 4.470 -0.001 0.000 0.299 281 S C -0.619 173.985 174.600 0.006 0.000 1.105 281 S CA -0.439 57.750 58.200 -0.019 0.000 1.018 281 S CB 1.913 65.112 63.200 -0.001 0.000 1.021 281 S HN 0.463 nan 8.310 nan 0.000 0.483 282 V N 5.800 125.726 119.914 0.020 0.000 2.427 282 V HA 0.153 4.272 4.120 -0.001 0.000 0.268 282 V C 0.747 176.910 176.094 0.115 0.000 1.046 282 V CA -0.086 62.280 62.300 0.111 0.000 0.970 282 V CB 0.580 32.480 31.823 0.128 0.000 1.001 282 V HN 0.815 nan 8.190 nan 0.000 0.476 283 I N 2.828 123.478 120.570 0.133 0.000 2.716 283 I HA 0.145 4.314 4.170 -0.001 0.000 0.259 283 I C 0.715 176.876 176.117 0.073 0.000 1.172 283 I CA 1.011 62.360 61.300 0.082 0.000 1.478 283 I CB -0.445 37.596 38.000 0.068 0.000 1.104 283 I HN 0.778 nan 8.210 nan 0.000 0.439 284 D N -0.555 119.904 120.400 0.099 0.000 2.369 284 D HA 0.085 4.725 4.640 -0.001 0.000 0.212 284 D C 0.741 177.072 176.300 0.051 0.000 1.326 284 D CA -0.191 53.841 54.000 0.053 0.000 0.933 284 D CB 0.753 41.559 40.800 0.009 0.000 1.516 284 D HN 0.148 nan 8.370 nan 0.000 0.557 285 Q N 1.357 121.208 119.800 0.084 0.000 2.083 285 Q HA -0.064 4.276 4.340 -0.001 0.000 0.198 285 Q C 1.024 176.996 176.000 -0.046 0.000 0.969 285 Q CA 1.297 57.169 55.803 0.115 0.000 0.838 285 Q CB -0.363 28.478 28.738 0.172 0.000 0.900 285 Q HN 0.393 nan 8.270 nan 0.000 0.436 286 T N 1.670 116.201 114.554 -0.040 0.000 2.720 286 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 286 T C 1.876 176.488 174.700 -0.147 0.000 1.037 286 T CA 1.507 63.564 62.100 -0.072 0.000 1.144 286 T CB -0.272 68.571 68.868 -0.041 0.000 0.864 286 T HN 0.506 nan 8.240 nan 0.000 0.444 287 A N 0.870 123.598 122.820 -0.154 0.000 2.238 287 A HA 0.144 4.464 4.320 -0.001 0.000 0.208 287 A C 0.673 178.038 177.584 -0.365 0.000 1.177 287 A CA -0.157 51.763 52.037 -0.194 0.000 0.804 287 A CB -0.337 18.590 19.000 -0.122 0.000 0.823 287 A HN 0.481 nan 8.150 nan 0.000 0.482 288 R N -1.582 118.557 120.500 -0.601 0.000 3.127 288 R HA -0.194 4.145 4.340 -0.001 0.000 0.247 288 R C -0.053 175.759 176.300 -0.813 0.000 0.896 288 R CA 0.735 55.965 56.100 -1.451 0.000 0.624 288 R CB -2.547 26.710 30.300 -1.738 0.000 1.154 288 R HN 0.851 nan 8.270 nan 0.000 0.474 289 A N 0.428 123.121 122.820 -0.211 0.000 2.343 289 A HA 0.853 5.172 4.320 -0.001 0.000 0.316 289 A C -0.189 177.595 177.584 0.334 0.000 1.104 289 A CA 0.096 52.190 52.037 0.094 0.000 0.768 289 A CB 1.873 20.880 19.000 0.013 0.000 1.213 289 A HN 0.606 nan 8.150 nan 0.000 0.456 290 A N 1.766 124.777 122.820 0.317 0.000 2.413 290 A HA 0.893 5.212 4.320 -0.001 0.000 0.307 290 A C -0.319 177.320 177.584 0.091 0.000 1.087 290 A CA -0.767 51.395 52.037 0.208 0.000 0.750 290 A CB 1.289 20.378 19.000 0.148 0.000 1.296 290 A HN 1.031 nan 8.150 nan 0.000 0.423 291 R N 0.717 121.245 120.500 0.046 0.000 2.494 291 R HA 0.652 4.992 4.340 -0.001 0.000 0.305 291 R C -1.860 174.437 176.300 -0.005 0.000 0.959 291 R CA -0.145 55.967 56.100 0.020 0.000 0.864 291 R CB 1.413 31.723 30.300 0.018 0.000 1.159 291 R HN 0.507 nan 8.270 nan 0.000 0.446 292 V N 4.776 124.682 119.914 -0.013 0.000 2.604 292 V HA 0.542 4.661 4.120 -0.001 0.000 0.305 292 V C -0.692 175.384 176.094 -0.029 0.000 1.043 292 V CA -0.888 61.394 62.300 -0.030 0.000 0.888 292 V CB 2.038 33.836 31.823 -0.040 0.000 0.995 292 V HN 0.566 nan 8.190 nan 0.000 0.429 293 V N 4.870 124.764 119.914 -0.033 0.000 2.459 293 V HA 0.714 4.834 4.120 -0.001 0.000 0.295 293 V C -0.177 175.891 176.094 -0.043 0.000 1.029 293 V CA -0.502 61.780 62.300 -0.031 0.000 0.874 293 V CB 1.853 33.663 31.823 -0.023 0.000 0.985 293 V HN 0.800 nan 8.190 nan 0.000 0.438 294 V N 2.984 122.866 119.914 -0.053 0.000 3.074 294 V HA 0.777 4.897 4.120 -0.001 0.000 0.314 294 V C -2.902 173.141 176.094 -0.085 0.000 1.117 294 V CA -3.110 59.142 62.300 -0.080 0.000 1.014 294 V CB 2.134 33.893 31.823 -0.108 0.000 1.057 294 V HN 0.642 nan 8.190 nan 0.000 0.438 295 P HA 0.161 nan 4.420 nan 0.000 0.264 295 P C 0.074 177.300 177.300 -0.123 0.000 1.193 295 P CA 0.462 63.508 63.100 -0.091 0.000 0.763 295 P CB 0.430 32.017 31.700 -0.189 0.000 0.810 296 D N 2.220 122.627 120.400 0.013 0.000 2.221 296 D HA -0.193 4.446 4.640 -0.001 0.000 0.204 296 D C 1.260 177.590 176.300 0.050 0.000 0.982 296 D CA 1.110 55.127 54.000 0.027 0.000 0.857 296 D CB -0.364 40.476 40.800 0.066 0.000 0.934 296 D HN 0.498 nan 8.370 nan 0.000 0.475 297 F N -0.476 119.471 119.950 -0.005 0.000 2.661 297 F HA 0.176 4.702 4.527 -0.002 0.000 0.298 297 F C 1.372 177.170 175.800 -0.004 0.000 1.137 297 F CA 0.289 58.286 58.000 -0.004 0.000 1.454 297 F CB -0.321 38.678 39.000 -0.003 0.000 1.103 297 F HN -0.086 nan 8.300 nan 0.000 0.577 298 Q N 0.398 119.836 119.800 -0.604 0.000 2.198 298 Q HA 0.163 4.503 4.340 -0.001 0.000 0.209 298 Q C 1.619 177.487 176.000 -0.221 0.000 0.848 298 Q CA -0.225 55.307 55.803 -0.452 0.000 0.974 298 Q CB 0.366 28.741 28.738 -0.604 0.000 1.115 298 Q HN 0.423 nan 8.270 nan 0.000 0.494 299 L N 0.325 121.462 121.223 -0.144 0.000 2.012 299 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 299 L C 1.979 178.810 176.870 -0.066 0.000 1.073 299 L CA 1.971 56.759 54.840 -0.087 0.000 0.748 299 L CB -0.487 41.542 42.059 -0.049 0.000 0.891 299 L HN 0.035 nan 8.230 nan 0.000 0.431 300 S N -0.850 114.820 115.700 -0.051 0.000 2.402 300 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 300 S C 1.763 176.338 174.600 -0.041 0.000 1.021 300 S CA 1.227 59.407 58.200 -0.034 0.000 0.974 300 S CB -0.375 62.816 63.200 -0.015 0.000 0.800 300 S HN 0.459 nan 8.310 nan 0.000 0.484 301 L N 1.675 122.862 121.223 -0.060 0.000 2.109 301 L HA 0.130 4.469 4.340 -0.001 0.000 0.207 301 L C 2.237 179.070 176.870 -0.061 0.000 1.086 301 L CA 1.649 56.455 54.840 -0.057 0.000 0.760 301 L CB -0.811 41.203 42.059 -0.074 0.000 0.910 301 L HN 0.215 nan 8.230 nan 0.000 0.437 302 A N -0.220 122.554 122.820 -0.077 0.000 1.898 302 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 302 A C 2.227 179.779 177.584 -0.052 0.000 1.181 302 A CA 2.030 54.024 52.037 -0.070 0.000 0.620 302 A CB -0.742 18.209 19.000 -0.082 0.000 0.819 302 A HN 0.509 nan 8.150 nan 0.000 0.442 303 I N -1.155 119.387 120.570 -0.047 0.000 2.333 303 I HA 0.166 4.336 4.170 -0.001 0.000 0.246 303 I C 1.414 177.511 176.117 -0.033 0.000 1.106 303 I CA 0.797 62.075 61.300 -0.037 0.000 1.411 303 I CB -0.774 37.208 38.000 -0.032 0.000 1.082 303 I HN 0.507 nan 8.210 nan 0.000 0.420 304 G N 2.013 110.793 108.800 -0.033 0.000 2.755 304 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.686 304 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.686 304 G C -0.188 174.694 174.900 -0.029 0.000 1.427 304 G CA -0.464 44.619 45.100 -0.029 0.000 0.873 304 G HN 0.389 nan 8.290 nan 0.000 0.580 305 K N 0.932 121.315 120.400 -0.029 0.000 2.491 305 K HA 0.209 4.528 4.320 -0.001 0.000 0.279 305 K C 1.104 177.678 176.600 -0.044 0.000 1.026 305 K CA 1.282 57.548 56.287 -0.034 0.000 1.070 305 K CB -0.168 32.310 32.500 -0.037 0.000 0.887 305 K HN 0.764 nan 8.250 nan 0.000 0.481 306 E N 2.278 122.454 120.200 -0.040 0.000 3.065 306 E HA -0.278 4.071 4.350 -0.001 0.000 0.277 306 E C 0.473 177.050 176.600 -0.037 0.000 1.008 306 E CA 0.639 57.014 56.400 -0.042 0.000 0.864 306 E CB -1.462 28.204 29.700 -0.057 0.000 1.439 306 E HN 1.121 nan 8.360 nan 0.000 0.445 307 G N 0.133 108.913 108.800 -0.033 0.000 2.137 307 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.237 307 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.237 307 G C 0.433 175.315 174.900 -0.031 0.000 1.002 307 G CA 0.713 45.795 45.100 -0.030 0.000 0.702 307 G HN 0.427 nan 8.290 nan 0.000 0.515 308 Q N -0.355 119.424 119.800 -0.034 0.000 2.079 308 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 308 Q C 2.308 178.294 176.000 -0.023 0.000 0.974 308 Q CA 1.889 57.673 55.803 -0.031 0.000 0.840 308 Q CB -0.162 28.553 28.738 -0.037 0.000 0.898 308 Q HN 0.583 nan 8.270 nan 0.000 0.430 309 N N -0.085 118.600 118.700 -0.025 0.000 2.106 309 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 309 N C 1.564 177.055 175.510 -0.032 0.000 1.029 309 N CA 1.712 54.746 53.050 -0.026 0.000 0.848 309 N CB -0.240 38.230 38.487 -0.029 0.000 1.007 309 N HN 0.322 nan 8.380 nan 0.000 0.423 310 A N 0.574 123.375 122.820 -0.033 0.000 1.898 310 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 310 A C 2.226 179.792 177.584 -0.030 0.000 1.181 310 A CA 1.413 53.430 52.037 -0.034 0.000 0.620 310 A CB -0.671 18.311 19.000 -0.029 0.000 0.819 310 A HN 0.386 nan 8.150 nan 0.000 0.442 311 R N -0.362 120.123 120.500 -0.025 0.000 2.073 311 R HA -0.060 4.279 4.340 -0.001 0.000 0.234 311 R C 1.947 178.234 176.300 -0.022 0.000 1.134 311 R CA 1.626 57.714 56.100 -0.021 0.000 0.952 311 R CB -0.395 29.893 30.300 -0.019 0.000 0.850 311 R HN 0.505 nan 8.270 nan 0.000 0.433 312 L N 0.146 121.357 121.223 -0.021 0.000 2.093 312 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 312 L C 2.686 179.534 176.870 -0.037 0.000 1.085 312 L CA 1.095 55.924 54.840 -0.018 0.000 0.755 312 L CB -0.473 41.583 42.059 -0.006 0.000 0.904 312 L HN 0.347 nan 8.230 nan 0.000 0.435 313 A N 0.117 122.905 122.820 -0.053 0.000 1.877 313 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 313 A C 2.548 180.069 177.584 -0.106 0.000 1.186 313 A CA 1.721 53.699 52.037 -0.098 0.000 0.620 313 A CB -0.713 18.228 19.000 -0.098 0.000 0.822 313 A HN 0.390 nan 8.150 nan 0.000 0.443 314 A N -0.116 122.671 122.820 -0.055 0.000 1.883 314 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 314 A C 2.262 179.834 177.584 -0.019 0.000 1.186 314 A CA 1.688 53.712 52.037 -0.022 0.000 0.624 314 A CB -0.504 18.490 19.000 -0.009 0.000 0.822 314 A HN 0.556 nan 8.150 nan 0.000 0.444 315 R N -1.342 119.145 120.500 -0.022 0.000 2.092 315 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 315 R C 2.090 178.387 176.300 -0.005 0.000 1.119 315 R CA 1.244 57.339 56.100 -0.010 0.000 0.970 315 R CB -0.487 29.808 30.300 -0.009 0.000 0.864 315 R HN 0.477 nan 8.270 nan 0.000 0.440 316 L N 0.767 121.969 121.223 -0.035 0.000 2.046 316 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 316 L C 2.332 179.168 176.870 -0.056 0.000 1.077 316 L CA 2.171 56.993 54.840 -0.030 0.000 0.747 316 L CB -0.424 41.593 42.059 -0.069 0.000 0.896 316 L HN 0.271 nan 8.230 nan 0.000 0.432 317 T N -4.802 109.625 114.554 -0.211 0.000 3.051 317 T HA 0.265 4.614 4.350 -0.001 0.000 0.255 317 T C 1.497 176.311 174.700 0.190 0.000 1.085 317 T CA 0.405 62.364 62.100 -0.235 0.000 1.109 317 T CB -0.038 68.533 68.868 -0.494 0.000 0.921 317 T HN 0.549 nan 8.240 nan 0.000 0.488 318 G N 0.420 109.292 108.800 0.120 0.000 2.143 318 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 318 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 318 G C -0.311 174.596 174.900 0.012 0.000 0.991 318 G CA -0.085 45.065 45.100 0.083 0.000 0.689 318 G HN 0.557 nan 8.290 nan 0.000 0.522 319 W N 0.359 121.618 121.300 -0.068 0.000 2.606 319 W HA 0.744 5.405 4.660 0.002 0.000 0.332 319 W C 0.777 177.260 176.519 -0.060 0.000 1.052 319 W CA -1.139 56.171 57.345 -0.058 0.000 1.223 319 W CB 0.897 30.312 29.460 -0.075 0.000 1.383 319 W HN 0.085 nan 8.180 nan 0.000 0.524 320 R N 3.285 123.831 120.500 0.075 0.000 2.389 320 R HA 0.409 4.748 4.340 -0.001 0.000 0.295 320 R C -0.497 175.874 176.300 0.118 0.000 1.075 320 R CA -0.068 56.065 56.100 0.055 0.000 1.005 320 R CB 0.440 30.737 30.300 -0.006 0.000 0.987 320 R HN 0.370 nan 8.270 nan 0.000 0.452 321 I N 2.338 122.947 120.570 0.065 0.000 2.420 321 I HA 0.127 4.296 4.170 -0.001 0.000 0.282 321 I C -0.721 175.407 176.117 0.019 0.000 1.019 321 I CA -0.749 60.578 61.300 0.046 0.000 1.130 321 I CB 1.660 39.669 38.000 0.014 0.000 1.262 321 I HN 0.478 nan 8.210 nan 0.000 0.454 322 D N 7.738 128.152 120.400 0.022 0.000 2.359 322 D HA 0.446 5.086 4.640 -0.001 0.000 0.230 322 D C -0.404 175.894 176.300 -0.003 0.000 1.118 322 D CA -0.126 53.879 54.000 0.008 0.000 0.844 322 D CB 0.894 41.703 40.800 0.015 0.000 1.059 322 D HN 0.313 nan 8.370 nan 0.000 0.493 323 I N 4.207 124.770 120.570 -0.012 0.000 2.385 323 I HA 0.425 4.595 4.170 -0.001 0.000 0.294 323 I C 0.547 176.652 176.117 -0.020 0.000 0.988 323 I CA -0.795 60.493 61.300 -0.021 0.000 1.265 323 I CB 0.948 38.929 38.000 -0.031 0.000 1.388 323 I HN 0.098 nan 8.210 nan 0.000 0.480 324 R N 3.663 124.150 120.500 -0.022 0.000 2.744 324 R HA 0.553 4.892 4.340 -0.001 0.000 0.279 324 R C -0.269 176.017 176.300 -0.024 0.000 0.977 324 R CA -0.853 55.236 56.100 -0.018 0.000 0.906 324 R CB 1.902 32.195 30.300 -0.011 0.000 1.197 324 R HN 0.783 nan 8.270 nan 0.000 0.463 325 G N -0.044 108.744 108.800 -0.019 0.000 2.504 325 G HA2 0.183 4.143 3.960 -0.001 0.000 0.288 325 G HA3 0.183 4.143 3.960 -0.001 0.000 0.288 325 G C 0.157 175.052 174.900 -0.007 0.000 1.182 325 G CA -0.383 44.706 45.100 -0.019 0.000 0.894 325 G HN 0.636 nan 8.290 nan 0.000 0.521 326 D N -0.970 119.430 120.400 0.000 0.000 2.340 326 D HA 0.290 4.930 4.640 -0.001 0.000 0.217 326 D C 1.229 177.540 176.300 0.018 0.000 1.081 326 D CA 0.038 54.043 54.000 0.008 0.000 0.842 326 D CB 0.039 40.845 40.800 0.011 0.000 0.934 326 D HN 0.468 nan 8.370 nan 0.000 0.511 327 A N 1.148 123.982 122.820 0.022 0.000 2.366 327 A HA 0.485 4.804 4.320 -0.001 0.000 0.249 327 A C -2.153 175.440 177.584 0.016 0.000 1.084 327 A CA -1.039 51.014 52.037 0.025 0.000 0.794 327 A CB -0.326 18.693 19.000 0.031 0.000 1.034 327 A HN 0.058 nan 8.150 nan 0.000 0.491 328 P HA 0.314 nan 4.420 nan 0.000 0.267 328 P C -2.123 175.183 177.300 0.009 0.000 1.209 328 P CA -0.383 62.723 63.100 0.010 0.000 0.763 328 P CB -0.259 31.446 31.700 0.010 0.000 0.816 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.103 63.100 0.006 0.000 0.800 329 P CB 0.000 31.702 31.700 0.004 0.000 0.726