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 1yyw_1_B DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFEA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEES 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.500 32.500 0.001 0.000 1.064 3 M N 3.609 123.229 119.600 0.034 0.000 2.722 3 M HA 0.060 4.530 4.480 -0.016 0.000 0.238 3 M C 0.472 176.852 176.300 0.133 0.000 1.098 3 M CA 1.093 56.432 55.300 0.066 0.000 1.062 3 M CB -1.113 31.510 32.600 0.038 0.000 1.573 3 M HN 0.605 nan 8.290 nan 0.000 0.531 4 L N 1.058 122.324 121.223 0.072 0.000 2.012 4 L HA -0.217 4.113 4.340 -0.016 0.000 0.210 4 L C 2.398 179.267 176.870 -0.001 0.000 1.073 4 L CA 1.747 56.602 54.840 0.025 0.000 0.748 4 L CB -0.966 41.056 42.059 -0.061 0.000 0.891 4 L HN 0.377 nan 8.230 nan 0.000 0.431 5 E N 0.044 120.248 120.200 0.008 0.000 2.208 5 E HA -0.335 4.005 4.350 -0.016 0.000 0.202 5 E C 2.086 178.696 176.600 0.017 0.000 1.014 5 E CA 1.510 57.910 56.400 0.002 0.000 0.819 5 E CB -0.305 29.402 29.700 0.012 0.000 0.735 5 E HN 0.632 nan 8.360 nan 0.000 0.469 6 Q N -0.169 119.693 119.800 0.102 0.000 2.437 6 Q HA -0.105 4.225 4.340 -0.016 0.000 0.210 6 Q C 1.958 177.971 176.000 0.021 0.000 0.972 6 Q CA 0.550 56.459 55.803 0.177 0.000 0.903 6 Q CB 0.071 29.030 28.738 0.368 0.000 0.967 6 Q HN 0.223 nan 8.270 nan 0.000 0.486 7 L N -0.048 121.001 121.223 -0.290 0.000 2.362 7 L HA 0.052 4.382 4.340 -0.016 0.000 0.204 7 L C 1.717 178.405 176.870 -0.303 0.000 1.060 7 L CA 1.365 55.787 54.840 -0.696 0.000 0.827 7 L CB 0.025 41.407 42.059 -1.128 0.000 1.027 7 L HN -0.032 nan 8.230 nan 0.000 0.474 8 E N 0.010 120.105 120.200 -0.175 0.000 2.118 8 E HA -0.267 4.074 4.350 -0.016 0.000 0.195 8 E C 2.000 178.583 176.600 -0.028 0.000 0.992 8 E CA 1.447 57.818 56.400 -0.048 0.000 0.804 8 E CB -0.105 29.585 29.700 -0.017 0.000 0.741 8 E HN 0.449 nan 8.360 nan 0.000 0.458 9 K N 0.901 121.278 120.400 -0.038 0.000 2.032 9 K HA -0.164 4.147 4.320 -0.016 0.000 0.209 9 K C 2.100 178.690 176.600 -0.017 0.000 1.048 9 K CA 1.304 57.582 56.287 -0.015 0.000 0.927 9 K CB -0.015 32.484 32.500 -0.001 0.000 0.712 9 K HN 0.019 nan 8.250 nan 0.000 0.441 10 K N 0.438 120.813 120.400 -0.041 0.000 2.062 10 K HA -0.112 4.198 4.320 -0.016 0.000 0.205 10 K C 2.092 178.676 176.600 -0.027 0.000 1.051 10 K CA 0.688 56.956 56.287 -0.031 0.000 0.941 10 K CB -0.143 32.332 32.500 -0.042 0.000 0.719 10 K HN -0.018 nan 8.250 nan 0.000 0.440 11 L N 0.341 121.535 121.223 -0.047 0.000 2.017 11 L HA -0.084 4.246 4.340 -0.016 0.000 0.208 11 L C 1.231 178.132 176.870 0.052 0.000 1.073 11 L CA 2.455 57.284 54.840 -0.019 0.000 0.745 11 L CB -0.563 41.471 42.059 -0.042 0.000 0.894 11 L HN 0.537 nan 8.230 nan 0.000 0.432 12 G N -3.151 105.689 108.800 0.066 0.000 2.134 12 G HA2 -0.300 3.650 3.960 -0.016 0.000 0.209 12 G HA3 -0.300 3.650 3.960 -0.016 0.000 0.209 12 G C -0.135 174.881 174.900 0.193 0.000 0.993 12 G CA 0.067 45.220 45.100 0.088 0.000 0.669 12 G HN 0.423 nan 8.290 nan 0.000 0.519 13 Y N 0.491 120.827 120.300 0.059 0.000 2.504 13 Y HA 0.662 5.200 4.550 -0.020 0.000 0.344 13 Y C -0.592 175.368 175.900 0.099 0.000 1.023 13 Y CA -0.635 57.518 58.100 0.088 0.000 1.020 13 Y CB 2.017 40.529 38.460 0.086 0.000 1.282 13 Y HN 0.079 nan 8.280 nan 0.000 0.454 14 T N 7.303 121.448 114.554 -0.682 0.000 2.842 14 T HA 0.357 4.697 4.350 -0.016 0.000 0.308 14 T C -0.776 173.514 174.700 -0.684 0.000 1.041 14 T CA -0.323 61.511 62.100 -0.444 0.000 0.964 14 T CB -0.504 68.223 68.868 -0.235 0.000 0.972 14 T HN 0.366 nan 8.240 nan 0.000 0.460 15 F N 2.499 122.130 119.950 -0.531 0.000 2.628 15 F HA 0.096 4.609 4.527 -0.023 0.000 0.362 15 F C 1.787 177.469 175.800 -0.197 0.000 1.148 15 F CA 0.158 57.990 58.000 -0.281 0.000 1.352 15 F CB 0.674 39.628 39.000 -0.077 0.000 1.081 15 F HN 0.486 nan 8.300 nan 0.000 0.605 16 K N 0.153 120.554 120.400 0.001 0.000 2.308 16 K HA 0.033 4.343 4.320 -0.016 0.000 0.197 16 K C -0.247 176.383 176.600 0.050 0.000 1.049 16 K CA 0.459 56.742 56.287 -0.006 0.000 0.991 16 K CB 0.190 32.669 32.500 -0.035 0.000 0.836 16 K HN 0.470 nan 8.250 nan 0.000 0.500 17 D N 1.188 121.659 120.400 0.119 0.000 2.461 17 D HA 0.096 4.726 4.640 -0.016 0.000 0.240 17 D C 0.682 177.076 176.300 0.156 0.000 1.094 17 D CA -0.254 53.813 54.000 0.113 0.000 0.868 17 D CB 0.834 41.694 40.800 0.099 0.000 1.062 17 D HN -0.261 nan 8.370 nan 0.000 0.530 18 K N 1.398 121.843 120.400 0.074 0.000 2.002 18 K HA -0.137 4.174 4.320 -0.016 0.000 0.209 18 K C 2.074 178.658 176.600 -0.026 0.000 1.048 18 K CA 1.408 57.700 56.287 0.008 0.000 0.930 18 K CB -1.081 31.412 32.500 -0.011 0.000 0.714 18 K HN 0.553 nan 8.250 nan 0.000 0.438 19 S N 1.868 117.568 115.700 -0.001 0.000 2.400 19 S HA -0.219 4.241 4.470 -0.016 0.000 0.234 19 S C 2.066 176.664 174.600 -0.004 0.000 1.049 19 S CA 1.511 59.708 58.200 -0.006 0.000 1.039 19 S CB -0.746 62.459 63.200 0.009 0.000 0.856 19 S HN 0.204 nan 8.310 nan 0.000 0.465 20 L N 1.352 122.597 121.223 0.037 0.000 1.970 20 L HA 0.035 4.365 4.340 -0.016 0.000 0.212 20 L C 2.534 179.403 176.870 -0.000 0.000 1.071 20 L CA 1.849 56.737 54.840 0.079 0.000 0.751 20 L CB -0.684 41.499 42.059 0.206 0.000 0.889 20 L HN 0.443 nan 8.230 nan 0.000 0.432 21 L N -0.772 120.334 121.223 -0.195 0.000 2.042 21 L HA -0.283 4.047 4.340 -0.016 0.000 0.210 21 L C 2.519 179.210 176.870 -0.299 0.000 1.076 21 L CA 1.882 56.361 54.840 -0.601 0.000 0.749 21 L CB -0.335 40.983 42.059 -1.234 0.000 0.893 21 L HN 0.462 nan 8.230 nan 0.000 0.432 22 E N -0.323 119.762 120.200 -0.192 0.000 2.077 22 E HA -0.309 4.032 4.350 -0.016 0.000 0.193 22 E C 2.081 178.650 176.600 -0.052 0.000 0.989 22 E CA 1.343 57.674 56.400 -0.115 0.000 0.800 22 E CB -0.091 29.557 29.700 -0.087 0.000 0.746 22 E HN 0.427 nan 8.360 nan 0.000 0.452 23 K N 1.082 121.472 120.400 -0.018 0.000 2.020 23 K HA -0.196 4.114 4.320 -0.016 0.000 0.212 23 K C 2.155 178.823 176.600 0.113 0.000 1.050 23 K CA 1.490 57.802 56.287 0.041 0.000 0.929 23 K CB -0.187 32.336 32.500 0.039 0.000 0.714 23 K HN 0.087 nan 8.250 nan 0.000 0.443 24 A N 0.836 123.707 122.820 0.085 0.000 2.070 24 A HA -0.085 4.225 4.320 -0.016 0.000 0.220 24 A C 2.021 179.669 177.584 0.106 0.000 1.159 24 A CA 1.223 53.336 52.037 0.128 0.000 0.656 24 A CB -0.374 18.654 19.000 0.047 0.000 0.800 24 A HN 0.347 nan 8.150 nan 0.000 0.453 25 L N -1.523 119.729 121.223 0.049 0.000 2.168 25 L HA 0.034 4.364 4.340 -0.016 0.000 0.203 25 L C 1.585 178.533 176.870 0.130 0.000 1.078 25 L CA 0.732 55.595 54.840 0.039 0.000 0.780 25 L CB -0.544 41.502 42.059 -0.023 0.000 0.939 25 L HN 0.306 nan 8.230 nan 0.000 0.451 26 T N 0.276 114.888 114.554 0.097 0.000 2.888 26 T HA -0.010 4.331 4.350 -0.016 0.000 0.301 26 T C -0.087 174.804 174.700 0.318 0.000 1.001 26 T CA -0.145 61.998 62.100 0.072 0.000 1.147 26 T CB 0.050 68.877 68.868 -0.069 0.000 0.931 26 T HN 0.170 nan 8.240 nan 0.000 0.541 27 H N 3.576 122.773 119.070 0.212 0.000 2.495 27 H HA 0.306 4.853 4.556 -0.016 0.000 0.350 27 H C 1.262 176.635 175.328 0.074 0.000 1.202 27 H CA -0.734 55.408 56.048 0.156 0.000 1.322 27 H CB 1.635 31.529 29.762 0.220 0.000 1.544 27 H HN 0.523 nan 8.280 nan 0.000 0.565 28 V N 2.728 122.105 119.914 -0.895 0.000 2.332 28 V HA -0.270 3.840 4.120 -0.016 0.000 0.248 28 V C 2.323 178.174 176.094 -0.404 0.000 1.055 28 V CA 2.727 64.602 62.300 -0.708 0.000 1.038 28 V CB -0.798 30.331 31.823 -1.156 0.000 0.651 28 V HN 0.902 nan 8.190 nan 0.000 0.450 29 S N -1.262 114.127 115.700 -0.519 0.000 2.440 29 S HA -0.276 4.184 4.470 -0.016 0.000 0.238 29 S C 1.923 176.549 174.600 0.044 0.000 1.010 29 S CA 1.962 60.106 58.200 -0.092 0.000 0.972 29 S CB -0.751 62.528 63.200 0.132 0.000 0.774 29 S HN 0.817 nan 8.310 nan 0.000 0.501 30 Y N 1.701 121.994 120.300 -0.013 0.000 2.389 30 Y HA 0.417 4.957 4.550 -0.017 0.000 0.292 30 Y C 0.855 176.766 175.900 0.017 0.000 1.117 30 Y CA 0.471 58.592 58.100 0.035 0.000 1.195 30 Y CB 0.268 38.780 38.460 0.086 0.000 1.076 30 Y HN 0.365 nan 8.280 nan 0.000 0.548 31 S N 0.177 116.037 115.700 0.266 0.000 2.461 31 S HA 0.190 4.650 4.470 -0.016 0.000 0.245 31 S C -0.089 174.607 174.600 0.160 0.000 1.039 31 S CA -0.765 57.550 58.200 0.191 0.000 1.077 31 S CB 0.621 63.992 63.200 0.284 0.000 1.171 31 S HN 0.321 nan 8.310 nan 0.000 0.433 32 K N 2.813 123.277 120.400 0.107 0.000 2.555 32 K HA 0.143 4.454 4.320 -0.016 0.000 0.193 32 K C 1.526 178.202 176.600 0.127 0.000 1.032 32 K CA 0.667 57.057 56.287 0.171 0.000 1.004 32 K CB 0.087 32.620 32.500 0.054 0.000 0.804 32 K HN 0.466 nan 8.250 nan 0.000 0.496 33 K N 0.027 120.461 120.400 0.057 0.000 2.314 33 K HA 0.028 4.338 4.320 -0.016 0.000 0.198 33 K C -0.313 176.237 176.600 -0.083 0.000 1.045 33 K CA 0.694 56.973 56.287 -0.013 0.000 0.988 33 K CB 0.633 33.137 32.500 0.007 0.000 0.783 33 K HN -0.015 nan 8.250 nan 0.000 0.484 34 E N 0.630 120.783 120.200 -0.079 0.000 2.934 34 E HA 0.072 4.412 4.350 -0.016 0.000 0.343 34 E C -1.394 175.160 176.600 -0.075 0.000 1.148 34 E CA -0.238 56.089 56.400 -0.121 0.000 0.803 34 E CB 0.759 30.439 29.700 -0.034 0.000 1.541 34 E HN 0.350 nan 8.360 nan 0.000 0.380 35 H N -1.644 117.412 119.070 -0.023 0.000 2.713 35 H HA 0.357 4.907 4.556 -0.009 0.000 0.340 35 H C 0.707 176.037 175.328 0.003 0.000 1.271 35 H CA -1.041 54.979 56.048 -0.047 0.000 1.306 35 H CB 0.178 29.819 29.762 -0.201 0.000 1.839 35 H HN 0.263 nan 8.280 nan 0.000 0.627 36 Y N -1.241 119.223 120.300 0.274 0.000 2.488 36 Y HA 0.153 4.691 4.550 -0.019 0.000 0.319 36 Y C 1.610 177.655 175.900 0.243 0.000 1.212 36 Y CA 0.048 58.272 58.100 0.207 0.000 1.273 36 Y CB -0.542 38.026 38.460 0.179 0.000 1.074 36 Y HN 0.817 nan 8.280 nan 0.000 0.503 37 E N 1.006 121.348 120.200 0.236 0.000 2.031 37 E HA -0.188 4.152 4.350 -0.016 0.000 0.193 37 E C 1.431 178.170 176.600 0.232 0.000 0.994 37 E CA 2.185 58.720 56.400 0.225 0.000 0.800 37 E CB -0.003 29.853 29.700 0.261 0.000 0.752 37 E HN 0.589 nan 8.360 nan 0.000 0.447 38 T N 1.783 116.432 114.554 0.158 0.000 2.643 38 T HA -0.154 4.186 4.350 -0.016 0.000 0.264 38 T C 2.010 176.856 174.700 0.243 0.000 1.045 38 T CA 1.424 63.616 62.100 0.153 0.000 1.155 38 T CB -0.386 68.525 68.868 0.071 0.000 0.863 38 T HN 0.146 nan 8.240 nan 0.000 0.420 39 L N 0.905 122.260 121.223 0.219 0.000 2.081 39 L HA -0.166 4.164 4.340 -0.016 0.000 0.212 39 L C 2.831 179.846 176.870 0.242 0.000 1.080 39 L CA 1.600 56.571 54.840 0.218 0.000 0.754 39 L CB -0.603 41.575 42.059 0.198 0.000 0.893 39 L HN 0.422 nan 8.230 nan 0.000 0.433 40 E N 0.160 120.548 120.200 0.313 0.000 2.077 40 E HA -0.284 4.056 4.350 -0.016 0.000 0.193 40 E C 2.190 178.950 176.600 0.267 0.000 0.989 40 E CA 1.341 57.926 56.400 0.308 0.000 0.800 40 E CB -0.152 29.813 29.700 0.441 0.000 0.746 40 E HN 0.383 nan 8.360 nan 0.000 0.452 41 F N 1.482 121.517 119.950 0.141 0.000 2.095 41 F HA -0.193 4.321 4.527 -0.021 0.000 0.298 41 F C 2.114 177.956 175.800 0.071 0.000 1.104 41 F CA 1.508 59.566 58.000 0.097 0.000 1.232 41 F CB -0.364 38.685 39.000 0.082 0.000 0.987 41 F HN 0.062 nan 8.300 nan 0.000 0.475 42 L N -0.404 120.904 121.223 0.141 0.000 2.005 42 L HA -0.054 4.276 4.340 -0.016 0.000 0.207 42 L C 2.580 179.419 176.870 -0.052 0.000 1.072 42 L CA 1.720 56.577 54.840 0.029 0.000 0.744 42 L CB -1.417 40.735 42.059 0.155 0.000 0.895 42 L HN 0.318 nan 8.230 nan 0.000 0.433 43 G N -0.365 108.447 108.800 0.020 0.000 2.507 43 G HA2 -0.388 3.562 3.960 -0.016 0.000 0.221 43 G HA3 -0.388 3.562 3.960 -0.016 0.000 0.221 43 G C 1.312 176.159 174.900 -0.089 0.000 1.119 43 G CA 1.043 46.126 45.100 -0.029 0.000 0.751 43 G HN 0.513 nan 8.290 nan 0.000 0.574 44 D N 1.095 121.467 120.400 -0.046 0.000 2.088 44 D HA -0.118 4.513 4.640 -0.016 0.000 0.191 44 D C 2.844 179.066 176.300 -0.130 0.000 0.992 44 D CA 1.528 55.507 54.000 -0.035 0.000 0.831 44 D CB -0.349 40.407 40.800 -0.075 0.000 0.973 44 D HN 0.237 nan 8.370 nan 0.000 0.447 45 A N 0.856 123.550 122.820 -0.211 0.000 1.892 45 A HA -0.190 4.120 4.320 -0.016 0.000 0.218 45 A C 2.240 179.670 177.584 -0.256 0.000 1.188 45 A CA 1.579 53.487 52.037 -0.215 0.000 0.631 45 A CB -0.938 17.919 19.000 -0.238 0.000 0.822 45 A HN 0.387 nan 8.150 nan 0.000 0.447 46 L N -0.056 120.942 121.223 -0.375 0.000 1.910 46 L HA -0.139 4.191 4.340 -0.016 0.000 0.221 46 L C 2.411 178.720 176.870 -0.936 0.000 1.084 46 L CA 2.365 56.780 54.840 -0.707 0.000 0.779 46 L CB -0.973 40.615 42.059 -0.784 0.000 0.888 46 L HN 0.190 nan 8.230 nan 0.000 0.432 47 V N 0.662 120.035 119.914 -0.902 0.000 2.311 47 V HA -0.428 3.682 4.120 -0.016 0.000 0.256 47 V C 2.436 178.298 176.094 -0.388 0.000 1.077 47 V CA 2.237 64.049 62.300 -0.814 0.000 1.067 47 V CB -1.334 30.184 31.823 -0.507 0.000 0.659 47 V HN 0.760 nan 8.190 nan 0.000 0.451 48 N N 0.172 118.764 118.700 -0.181 0.000 2.007 48 N HA -0.263 4.467 4.740 -0.016 0.000 0.197 48 N C 1.728 177.235 175.510 -0.005 0.000 1.050 48 N CA 2.292 55.330 53.050 -0.020 0.000 0.856 48 N CB -0.468 38.014 38.487 -0.008 0.000 1.050 48 N HN 0.429 nan 8.380 nan 0.000 0.423 49 F N 0.606 120.443 119.950 -0.189 0.000 2.043 49 F HA -0.232 4.285 4.527 -0.016 0.000 0.297 49 F C 1.863 177.702 175.800 0.064 0.000 1.118 49 F CA 1.480 59.420 58.000 -0.099 0.000 1.202 49 F CB -1.046 37.842 39.000 -0.186 0.000 0.965 49 F HN 0.039 nan 8.300 nan 0.000 0.482 50 F N 0.893 120.463 119.950 -0.635 0.000 2.045 50 F HA -0.290 4.227 4.527 -0.017 0.000 0.297 50 F C 2.614 178.299 175.800 -0.192 0.000 1.114 50 F CA 1.628 59.222 58.000 -0.677 0.000 1.207 50 F CB -1.618 36.884 39.000 -0.830 0.000 0.964 50 F HN 0.090 nan 8.300 nan 0.000 0.486 51 I N -0.729 119.928 120.570 0.145 0.000 2.133 51 I HA -0.267 3.893 4.170 -0.016 0.000 0.238 51 I C 2.344 178.533 176.117 0.119 0.000 1.074 51 I CA 1.073 62.496 61.300 0.207 0.000 1.342 51 I CB -0.709 37.417 38.000 0.211 0.000 1.053 51 I HN -0.104 nan 8.210 nan 0.000 0.404 52 V N 1.023 120.984 119.914 0.077 0.000 2.324 52 V HA -0.357 3.753 4.120 -0.016 0.000 0.250 52 V C 2.305 178.439 176.094 0.067 0.000 1.060 52 V CA 2.337 64.679 62.300 0.070 0.000 1.042 52 V CB -0.764 31.111 31.823 0.087 0.000 0.650 52 V HN 0.518 nan 8.190 nan 0.000 0.450 53 D N 0.051 120.470 120.400 0.032 0.000 2.087 53 D HA -0.192 4.438 4.640 -0.016 0.000 0.192 53 D C 2.164 178.496 176.300 0.053 0.000 0.993 53 D CA 1.716 55.728 54.000 0.020 0.000 0.828 53 D CB -0.294 40.406 40.800 -0.166 0.000 0.968 53 D HN 0.377 nan 8.370 nan 0.000 0.448 54 L N -0.174 121.109 121.223 0.099 0.000 2.042 54 L HA -0.187 4.143 4.340 -0.016 0.000 0.210 54 L C 2.505 179.491 176.870 0.193 0.000 1.076 54 L CA 1.142 56.053 54.840 0.118 0.000 0.749 54 L CB -0.310 41.795 42.059 0.076 0.000 0.893 54 L HN 0.165 nan 8.230 nan 0.000 0.432 55 L N -0.631 120.667 121.223 0.124 0.000 1.961 55 L HA -0.189 4.141 4.340 -0.016 0.000 0.210 55 L C 2.372 179.289 176.870 0.079 0.000 1.072 55 L CA 2.005 56.904 54.840 0.099 0.000 0.749 55 L CB -0.834 41.254 42.059 0.048 0.000 0.889 55 L HN 0.029 nan 8.230 nan 0.000 0.432 56 V N -0.085 119.858 119.914 0.048 0.000 2.439 56 V HA -0.386 3.724 4.120 -0.016 0.000 0.253 56 V C 2.636 178.715 176.094 -0.026 0.000 1.074 56 V CA 2.269 64.584 62.300 0.024 0.000 1.076 56 V CB -0.845 30.996 31.823 0.030 0.000 0.664 56 V HN 0.731 nan 8.190 nan 0.000 0.461 57 Q N -1.821 117.932 119.800 -0.079 0.000 2.389 57 Q HA -0.079 4.251 4.340 -0.016 0.000 0.204 57 Q C 1.326 177.001 176.000 -0.543 0.000 0.944 57 Q CA 1.114 56.729 55.803 -0.314 0.000 0.908 57 Q CB 0.215 28.704 28.738 -0.415 0.000 1.002 57 Q HN 0.795 nan 8.270 nan 0.000 0.493 58 Y N -1.216 119.074 120.300 -0.017 0.000 2.626 58 Y HA 0.301 4.841 4.550 -0.017 0.000 0.248 58 Y C 0.133 176.048 175.900 0.026 0.000 1.147 58 Y CA -0.463 57.631 58.100 -0.009 0.000 1.219 58 Y CB 1.056 39.496 38.460 -0.033 0.000 1.279 58 Y HN -0.107 nan 8.280 nan 0.000 0.541 59 S N 2.197 117.983 115.700 0.144 0.000 2.516 59 S HA 0.084 4.544 4.470 -0.016 0.000 0.282 59 S C -1.528 173.173 174.600 0.169 0.000 1.286 59 S CA -1.104 57.199 58.200 0.171 0.000 1.066 59 S CB 0.867 64.160 63.200 0.156 0.000 0.884 59 S HN 0.060 nan 8.310 nan 0.000 0.491 60 P HA -0.095 nan 4.420 nan 0.000 0.213 60 P C -0.046 177.287 177.300 0.055 0.000 1.170 60 P CA 1.066 64.229 63.100 0.104 0.000 0.902 60 P CB 0.038 31.789 31.700 0.086 0.000 0.789 61 N N -0.034 118.702 118.700 0.060 0.000 2.645 61 N HA 0.067 4.797 4.740 -0.016 0.000 0.233 61 N C -0.565 175.055 175.510 0.183 0.000 1.058 61 N CA -0.219 52.823 53.050 -0.013 0.000 0.942 61 N CB -0.288 37.972 38.487 -0.378 0.000 1.210 61 N HN -0.153 nan 8.380 nan 0.000 0.512 62 K N 2.925 123.387 120.400 0.104 0.000 2.121 62 K HA 0.079 4.389 4.320 -0.016 0.000 0.235 62 K C -0.185 176.467 176.600 0.087 0.000 1.200 62 K CA 0.037 56.384 56.287 0.099 0.000 1.115 62 K CB 0.041 32.570 32.500 0.048 0.000 1.474 62 K HN 0.414 nan 8.250 nan 0.000 0.295 63 R N 1.447 122.027 120.500 0.133 0.000 2.564 63 R HA 0.026 4.357 4.340 -0.016 0.000 0.284 63 R C 0.500 176.865 176.300 0.109 0.000 1.031 63 R CA -0.385 55.775 56.100 0.100 0.000 0.904 63 R CB 1.213 31.566 30.300 0.088 0.000 1.199 63 R HN 0.435 nan 8.270 nan 0.000 0.443 64 E N 2.627 122.864 120.200 0.061 0.000 2.219 64 E HA -0.160 4.180 4.350 -0.016 0.000 0.198 64 E C 1.184 177.809 176.600 0.042 0.000 0.998 64 E CA 1.883 58.306 56.400 0.039 0.000 0.818 64 E CB -0.047 29.665 29.700 0.019 0.000 0.741 64 E HN 0.894 nan 8.360 nan 0.000 0.477 65 G N -0.352 108.484 108.800 0.061 0.000 2.509 65 G HA2 -0.221 3.729 3.960 -0.016 0.000 0.218 65 G HA3 -0.221 3.729 3.960 -0.016 0.000 0.218 65 G C 1.115 176.095 174.900 0.133 0.000 1.124 65 G CA 0.457 45.594 45.100 0.061 0.000 0.776 65 G HN 0.372 nan 8.290 nan 0.000 0.547 66 F N 0.356 120.300 119.950 -0.010 0.000 2.653 66 F HA 0.397 4.915 4.527 -0.015 0.000 0.288 66 F C 2.112 177.918 175.800 0.009 0.000 1.121 66 F CA -0.200 57.799 58.000 -0.001 0.000 1.384 66 F CB 0.015 39.014 39.000 -0.002 0.000 1.115 66 F HN -0.015 nan 8.300 nan 0.000 0.599 67 L N -0.515 120.650 121.223 -0.097 0.000 1.988 67 L HA -0.165 4.165 4.340 -0.016 0.000 0.207 67 L C 2.495 179.270 176.870 -0.158 0.000 1.071 67 L CA 1.421 56.153 54.840 -0.181 0.000 0.744 67 L CB -1.347 40.685 42.059 -0.044 0.000 0.893 67 L HN -0.013 nan 8.230 nan 0.000 0.433 68 S N 0.423 116.076 115.700 -0.078 0.000 2.406 68 S HA -0.187 4.273 4.470 -0.016 0.000 0.242 68 S C -0.267 174.289 174.600 -0.073 0.000 1.079 68 S CA 2.371 60.536 58.200 -0.058 0.000 1.133 68 S CB -1.633 61.546 63.200 -0.035 0.000 1.005 68 S HN 0.446 nan 8.310 nan 0.000 0.443 69 P HA 0.038 nan 4.420 nan 0.000 0.220 69 P C 1.550 178.787 177.300 -0.106 0.000 1.152 69 P CA 0.753 63.809 63.100 -0.072 0.000 0.812 69 P CB -0.045 31.633 31.700 -0.037 0.000 0.792 70 L N 0.592 121.686 121.223 -0.215 0.000 2.217 70 L HA 0.021 4.351 4.340 -0.016 0.000 0.211 70 L C 2.461 179.254 176.870 -0.128 0.000 1.107 70 L CA 1.751 56.451 54.840 -0.233 0.000 0.783 70 L CB -1.107 40.660 42.059 -0.486 0.000 0.919 70 L HN -0.181 nan 8.230 nan 0.000 0.442 71 K N -0.535 119.797 120.400 -0.113 0.000 2.155 71 K HA -0.074 4.236 4.320 -0.016 0.000 0.203 71 K C 1.971 178.545 176.600 -0.043 0.000 1.052 71 K CA 0.947 57.194 56.287 -0.066 0.000 0.948 71 K CB -0.099 32.374 32.500 -0.045 0.000 0.728 71 K HN 0.363 nan 8.250 nan 0.000 0.448 72 A N 0.929 123.728 122.820 -0.035 0.000 1.903 72 A HA -0.252 4.059 4.320 -0.016 0.000 0.219 72 A C 2.072 179.656 177.584 -0.000 0.000 1.191 72 A CA 1.787 53.812 52.037 -0.020 0.000 0.638 72 A CB -1.035 17.958 19.000 -0.013 0.000 0.823 72 A HN 0.636 nan 8.150 nan 0.000 0.451 73 Y N 0.350 120.580 120.300 -0.116 0.000 2.314 73 Y HA -0.029 4.512 4.550 -0.015 0.000 0.293 73 Y C 1.860 177.667 175.900 -0.154 0.000 1.129 73 Y CA 1.421 59.444 58.100 -0.128 0.000 1.201 73 Y CB -0.230 38.126 38.460 -0.175 0.000 0.999 73 Y HN 0.218 nan 8.280 nan 0.000 0.541 74 L N 0.027 121.050 121.223 -0.334 0.000 2.109 74 L HA -0.114 4.217 4.340 -0.016 0.000 0.207 74 L C 1.623 178.583 176.870 0.150 0.000 1.086 74 L CA 1.257 55.878 54.840 -0.365 0.000 0.760 74 L CB -0.547 41.394 42.059 -0.197 0.000 0.910 74 L HN 0.313 nan 8.230 nan 0.000 0.437 75 I N -3.022 117.603 120.570 0.090 0.000 3.855 75 I HA 0.154 4.314 4.170 -0.016 0.000 0.327 75 I C 0.914 176.825 176.117 -0.343 0.000 1.359 75 I CA -0.575 60.807 61.300 0.137 0.000 1.142 75 I CB -0.690 37.359 38.000 0.081 0.000 1.041 75 I HN 0.014 nan 8.210 nan 0.000 0.403 76 S N -0.035 115.495 115.700 -0.283 0.000 2.616 76 S HA 0.384 4.844 4.470 -0.016 0.000 0.277 76 S C 0.872 175.186 174.600 -0.476 0.000 1.234 76 S CA -0.569 57.430 58.200 -0.334 0.000 1.028 76 S CB 1.274 64.397 63.200 -0.128 0.000 0.988 76 S HN 0.242 nan 8.310 nan 0.000 0.522 77 E N 1.114 121.082 120.200 -0.388 0.000 2.268 77 E HA -0.147 4.193 4.350 -0.016 0.000 0.195 77 E C 1.612 178.160 176.600 -0.085 0.000 0.995 77 E CA 0.906 57.147 56.400 -0.264 0.000 0.836 77 E CB -0.287 29.320 29.700 -0.156 0.000 0.763 77 E HN 0.927 nan 8.360 nan 0.000 0.491 78 E N -0.100 120.073 120.200 -0.045 0.000 2.047 78 E HA -0.175 4.165 4.350 -0.016 0.000 0.191 78 E C 1.797 178.429 176.600 0.053 0.000 0.987 78 E CA 0.713 57.136 56.400 0.039 0.000 0.799 78 E CB -0.117 29.659 29.700 0.127 0.000 0.752 78 E HN 0.188 nan 8.360 nan 0.000 0.449 79 F N 0.336 120.162 119.950 -0.207 0.000 2.163 79 F HA -0.086 4.431 4.527 -0.017 0.000 0.297 79 F C 1.793 177.506 175.800 -0.145 0.000 1.094 79 F CA 0.868 58.686 58.000 -0.303 0.000 1.290 79 F CB -0.373 38.211 39.000 -0.694 0.000 1.017 79 F HN 0.017 nan 8.300 nan 0.000 0.483 80 F N 1.223 120.944 119.950 -0.382 0.000 2.184 80 F HA -0.269 4.247 4.527 -0.018 0.000 0.301 80 F C 2.138 177.431 175.800 -0.844 0.000 1.076 80 F CA 1.366 58.973 58.000 -0.655 0.000 1.295 80 F CB -1.317 37.498 39.000 -0.307 0.000 1.026 80 F HN 0.083 nan 8.300 nan 0.000 0.494 81 N N -0.175 118.350 118.700 -0.292 0.000 2.250 81 N HA -0.033 4.697 4.740 -0.016 0.000 0.181 81 N C 2.041 177.368 175.510 -0.305 0.000 1.017 81 N CA 0.662 53.559 53.050 -0.256 0.000 0.866 81 N CB -0.573 37.856 38.487 -0.098 0.000 0.985 81 N HN 0.244 nan 8.380 nan 0.000 0.429 82 L N 0.326 121.346 121.223 -0.338 0.000 2.191 82 L HA -0.056 4.274 4.340 -0.016 0.000 0.212 82 L C 1.842 178.449 176.870 -0.440 0.000 1.103 82 L CA 0.801 55.457 54.840 -0.306 0.000 0.769 82 L CB -0.276 41.630 42.059 -0.256 0.000 0.908 82 L HN 0.144 nan 8.230 nan 0.000 0.438 83 L N -0.969 119.790 121.223 -0.773 0.000 2.202 83 L HA 0.030 4.361 4.340 -0.016 0.000 0.205 83 L C 2.757 179.247 176.870 -0.634 0.000 1.083 83 L CA 0.659 54.960 54.840 -0.898 0.000 0.790 83 L CB -0.512 40.650 42.059 -1.494 0.000 0.942 83 L HN 0.146 nan 8.230 nan 0.000 0.452 84 A N -0.724 121.648 122.820 -0.748 0.000 2.014 84 A HA -0.149 4.162 4.320 -0.016 0.000 0.218 84 A C 2.159 179.725 177.584 -0.030 0.000 1.163 84 A CA 0.851 52.722 52.037 -0.277 0.000 0.652 84 A CB -0.215 18.611 19.000 -0.291 0.000 0.808 84 A HN 0.314 nan 8.150 nan 0.000 0.449 85 Q N 0.288 120.043 119.800 -0.073 0.000 2.226 85 Q HA -0.120 4.211 4.340 -0.016 0.000 0.204 85 Q C 1.557 177.589 176.000 0.053 0.000 0.975 85 Q CA 1.318 57.132 55.803 0.017 0.000 0.866 85 Q CB -0.304 28.436 28.738 0.003 0.000 0.915 85 Q HN 0.708 nan 8.270 nan 0.000 0.440 86 K N -0.017 120.429 120.400 0.077 0.000 2.362 86 K HA -0.006 4.304 4.320 -0.016 0.000 0.200 86 K C 1.739 178.415 176.600 0.127 0.000 1.046 86 K CA 0.526 56.886 56.287 0.121 0.000 0.952 86 K CB 0.201 32.824 32.500 0.206 0.000 0.753 86 K HN 0.174 nan 8.250 nan 0.000 0.466 87 L N -0.171 121.135 121.223 0.137 0.000 2.609 87 L HA 0.091 4.421 4.340 -0.016 0.000 0.230 87 L C -0.092 176.826 176.870 0.081 0.000 1.087 87 L CA 0.061 54.958 54.840 0.095 0.000 0.874 87 L CB 0.131 42.261 42.059 0.119 0.000 1.114 87 L HN 0.138 nan 8.230 nan 0.000 0.488 88 E N -0.056 120.172 120.200 0.047 0.000 2.476 88 E HA -0.277 4.063 4.350 -0.016 0.000 0.251 88 E C 1.142 177.670 176.600 -0.120 0.000 1.130 88 E CA 0.232 56.568 56.400 -0.107 0.000 0.736 88 E CB -1.352 28.321 29.700 -0.044 0.000 1.298 88 E HN 0.229 nan 8.360 nan 0.000 0.400 89 L N 1.304 122.542 121.223 0.025 0.000 2.034 89 L HA -0.299 4.031 4.340 -0.016 0.000 0.217 89 L C 2.655 179.599 176.870 0.124 0.000 1.077 89 L CA 2.851 57.760 54.840 0.114 0.000 0.769 89 L CB -0.686 41.444 42.059 0.119 0.000 0.890 89 L HN 0.622 nan 8.230 nan 0.000 0.435 90 H N -0.959 118.195 119.070 0.141 0.000 2.357 90 H HA -0.267 4.280 4.556 -0.016 0.000 0.296 90 H C 2.046 177.404 175.328 0.050 0.000 1.108 90 H CA 1.920 58.014 56.048 0.077 0.000 1.273 90 H CB -0.595 29.189 29.762 0.037 0.000 1.367 90 H HN 0.406 nan 8.280 nan 0.000 0.498 91 K N 0.315 120.568 120.400 -0.245 0.000 2.113 91 K HA -0.129 4.181 4.320 -0.016 0.000 0.208 91 K C 1.834 178.237 176.600 -0.328 0.000 1.047 91 K CA 1.978 58.113 56.287 -0.253 0.000 0.928 91 K CB -0.164 31.985 32.500 -0.586 0.000 0.716 91 K HN 0.256 nan 8.250 nan 0.000 0.446 92 F N 0.751 120.656 119.950 -0.075 0.000 2.743 92 F HA 0.151 4.669 4.527 -0.016 0.000 0.297 92 F C 0.983 176.751 175.800 -0.054 0.000 1.131 92 F CA -0.135 57.825 58.000 -0.066 0.000 1.426 92 F CB -0.264 38.681 39.000 -0.092 0.000 1.116 92 F HN -0.136 nan 8.300 nan 0.000 0.583 93 I N 1.130 121.778 120.570 0.130 0.000 2.993 93 I HA -0.012 4.148 4.170 -0.016 0.000 0.286 93 I C 0.604 176.748 176.117 0.045 0.000 1.215 93 I CA 0.385 61.738 61.300 0.089 0.000 1.393 93 I CB 0.394 38.456 38.000 0.104 0.000 1.371 93 I HN 0.031 nan 8.210 nan 0.000 0.602 94 R N 5.088 125.602 120.500 0.024 0.000 2.629 94 R HA 0.470 4.800 4.340 -0.016 0.000 0.277 94 R C -0.740 175.641 176.300 0.134 0.000 1.637 94 R CA -0.338 55.705 56.100 -0.095 0.000 1.663 94 R CB 0.974 30.939 30.300 -0.557 0.000 1.228 94 R HN 0.547 nan 8.270 nan 0.000 0.632 95 I N 0.474 121.190 120.570 0.243 0.000 2.676 95 I HA 0.258 4.419 4.170 -0.016 0.000 0.309 95 I C 0.430 176.731 176.117 0.306 0.000 0.990 95 I CA -0.250 61.244 61.300 0.323 0.000 1.168 95 I CB 1.834 39.947 38.000 0.189 0.000 1.343 95 I HN 0.344 nan 8.210 nan 0.000 0.482 96 K N 3.233 123.798 120.400 0.275 0.000 2.550 96 K HA 0.251 4.562 4.320 -0.016 0.000 0.225 96 K C 0.240 176.909 176.600 0.114 0.000 1.361 96 K CA -0.464 55.919 56.287 0.160 0.000 0.801 96 K CB 0.400 32.951 32.500 0.085 0.000 1.698 96 K HN 0.357 nan 8.250 nan 0.000 0.411 97 R N 1.415 121.986 120.500 0.117 0.000 2.413 97 R HA 0.177 4.508 4.340 -0.016 0.000 0.333 97 R C -0.824 175.530 176.300 0.091 0.000 1.074 97 R CA 1.373 57.525 56.100 0.085 0.000 0.982 97 R CB -0.125 30.220 30.300 0.075 0.000 0.981 97 R HN 0.603 nan 8.270 nan 0.000 0.452 98 G N 2.746 111.581 108.800 0.059 0.000 3.295 98 G HA2 -0.245 3.705 3.960 -0.016 0.000 0.686 98 G HA3 -0.245 3.705 3.960 -0.016 0.000 0.686 98 G C -0.372 174.551 174.900 0.038 0.000 0.958 98 G CA -0.336 44.790 45.100 0.042 0.000 0.787 98 G HN 0.673 nan 8.290 nan 0.000 0.523 99 K N 1.313 121.727 120.400 0.023 0.000 2.229 99 K HA 0.298 4.609 4.320 -0.016 0.000 0.250 99 K C 1.577 178.180 176.600 0.005 0.000 1.016 99 K CA -0.730 55.567 56.287 0.017 0.000 0.866 99 K CB 0.129 32.631 32.500 0.002 0.000 1.028 99 K HN 0.437 nan 8.250 nan 0.000 0.514 100 I N 2.306 122.876 120.570 -0.001 0.000 2.993 100 I HA -0.176 3.985 4.170 -0.016 0.000 0.301 100 I C 0.425 176.529 176.117 -0.021 0.000 1.229 100 I CA 0.665 61.959 61.300 -0.009 0.000 1.435 100 I CB -0.518 37.474 38.000 -0.014 0.000 1.328 100 I HN 0.643 nan 8.210 nan 0.000 0.584 101 N N 2.883 121.571 118.700 -0.021 0.000 2.238 101 N HA 0.150 4.880 4.740 -0.016 0.000 0.302 101 N C 0.541 176.045 175.510 -0.010 0.000 1.072 101 N CA -0.475 52.565 53.050 -0.017 0.000 0.792 101 N CB 1.488 39.965 38.487 -0.016 0.000 1.425 101 N HN 0.448 nan 8.380 nan 0.000 0.478 102 E N 0.783 120.976 120.200 -0.011 0.000 2.147 102 E HA -0.216 4.125 4.350 -0.016 0.000 0.199 102 E C 1.094 177.692 176.600 -0.002 0.000 1.005 102 E CA 2.648 59.042 56.400 -0.009 0.000 0.810 102 E CB -0.082 29.612 29.700 -0.010 0.000 0.736 102 E HN 0.798 nan 8.360 nan 0.000 0.460 103 T N -2.588 111.967 114.554 0.002 0.000 3.051 103 T HA 0.135 4.475 4.350 -0.016 0.000 0.255 103 T C 1.989 176.708 174.700 0.031 0.000 1.085 103 T CA 0.402 62.509 62.100 0.011 0.000 1.109 103 T CB -0.226 68.648 68.868 0.010 0.000 0.921 103 T HN 0.125 nan 8.240 nan 0.000 0.488 104 I N 2.169 122.752 120.570 0.021 0.000 2.252 104 I HA -0.063 4.097 4.170 -0.016 0.000 0.245 104 I C 2.584 178.689 176.117 -0.021 0.000 1.102 104 I CA 1.506 62.820 61.300 0.024 0.000 1.385 104 I CB -0.410 37.571 38.000 -0.031 0.000 1.064 104 I HN 0.356 nan 8.210 nan 0.000 0.414 105 I N -0.858 119.712 120.570 -0.001 0.000 2.202 105 I HA -0.063 4.097 4.170 -0.016 0.000 0.242 105 I C 2.502 178.656 176.117 0.062 0.000 1.091 105 I CA 1.817 63.127 61.300 0.016 0.000 1.368 105 I CB -1.404 36.632 38.000 0.060 0.000 1.058 105 I HN 0.087 nan 8.210 nan 0.000 0.410 106 G N 0.850 109.700 108.800 0.084 0.000 2.479 106 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.220 106 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.220 106 G C 1.105 176.167 174.900 0.269 0.000 1.115 106 G CA 1.166 46.384 45.100 0.196 0.000 0.757 106 G HN 0.423 nan 8.290 nan 0.000 0.560 107 D N -0.403 120.064 120.400 0.112 0.000 2.271 107 D HA 0.027 4.657 4.640 -0.016 0.000 0.206 107 D C 2.634 178.861 176.300 -0.123 0.000 0.967 107 D CA 0.137 54.194 54.000 0.095 0.000 0.867 107 D CB 0.152 41.057 40.800 0.175 0.000 0.960 107 D HN 0.215 nan 8.370 nan 0.000 0.509 108 V N 0.662 120.402 119.914 -0.290 0.000 2.591 108 V HA -0.137 3.973 4.120 -0.016 0.000 0.249 108 V C 1.987 178.048 176.094 -0.055 0.000 1.053 108 V CA 0.727 62.776 62.300 -0.418 0.000 1.068 108 V CB -0.447 31.169 31.823 -0.345 0.000 0.689 108 V HN 0.084 nan 8.190 nan 0.000 0.462 109 F N 1.568 121.494 119.950 -0.040 0.000 2.216 109 F HA -0.157 4.362 4.527 -0.012 0.000 0.300 109 F C 2.257 178.136 175.800 0.131 0.000 1.085 109 F CA 1.865 59.890 58.000 0.043 0.000 1.326 109 F CB -0.024 39.012 39.000 0.061 0.000 1.027 109 F HN 0.257 nan 8.300 nan 0.000 0.497 110 E N -0.247 120.071 120.200 0.197 0.000 2.170 110 E HA -0.049 4.291 4.350 -0.016 0.000 0.191 110 E C 2.367 179.022 176.600 0.092 0.000 0.981 110 E CA 0.717 57.203 56.400 0.143 0.000 0.830 110 E CB -0.333 29.520 29.700 0.256 0.000 0.775 110 E HN 0.437 nan 8.360 nan 0.000 0.470 111 A N 1.569 124.436 122.820 0.079 0.000 1.898 111 A HA -0.157 4.153 4.320 -0.016 0.000 0.216 111 A C 2.170 179.787 177.584 0.055 0.000 1.181 111 A CA 0.876 52.977 52.037 0.107 0.000 0.620 111 A CB -0.557 18.519 19.000 0.127 0.000 0.819 111 A HN 0.198 nan 8.150 nan 0.000 0.442 112 L N -1.081 120.109 121.223 -0.055 0.000 1.956 112 L HA -0.177 4.154 4.340 -0.016 0.000 0.216 112 L C 2.238 179.028 176.870 -0.133 0.000 1.073 112 L CA 2.197 56.942 54.840 -0.159 0.000 0.762 112 L CB -1.000 40.838 42.059 -0.368 0.000 0.889 112 L HN 0.600 nan 8.230 nan 0.000 0.433 113 W N -0.754 120.508 121.300 -0.063 0.000 2.387 113 W HA -0.165 4.484 4.660 -0.020 0.000 0.272 113 W C 2.396 178.932 176.519 0.029 0.000 1.224 113 W CA 1.038 58.364 57.345 -0.032 0.000 1.210 113 W CB -0.458 28.898 29.460 -0.174 0.000 1.125 113 W HN 0.355 nan 8.180 nan 0.000 0.572 114 A N 0.021 122.972 122.820 0.218 0.000 1.930 114 A HA 0.066 4.376 4.320 -0.016 0.000 0.215 114 A C 2.053 179.776 177.584 0.231 0.000 1.176 114 A CA 1.620 53.795 52.037 0.231 0.000 0.632 114 A CB -1.053 18.054 19.000 0.179 0.000 0.819 114 A HN 0.149 nan 8.150 nan 0.000 0.445 115 A N -0.413 122.531 122.820 0.207 0.000 1.930 115 A HA 0.037 4.347 4.320 -0.016 0.000 0.217 115 A C 2.180 179.903 177.584 0.232 0.000 1.175 115 A CA 1.749 53.952 52.037 0.278 0.000 0.627 115 A CB -0.759 18.448 19.000 0.343 0.000 0.815 115 A HN 0.349 nan 8.150 nan 0.000 0.443 116 V N -1.350 118.642 119.914 0.130 0.000 2.323 116 V HA -0.227 3.884 4.120 -0.016 0.000 0.244 116 V C 2.339 178.330 176.094 -0.171 0.000 1.041 116 V CA 1.894 64.042 62.300 -0.255 0.000 1.025 116 V CB -1.077 30.638 31.823 -0.180 0.000 0.656 116 V HN 0.688 nan 8.190 nan 0.000 0.451 117 Y N 1.123 121.399 120.300 -0.041 0.000 2.097 117 Y HA -0.244 4.305 4.550 -0.001 0.000 0.282 117 Y C 2.240 178.094 175.900 -0.077 0.000 1.152 117 Y CA 1.655 59.744 58.100 -0.018 0.000 1.136 117 Y CB -0.459 38.038 38.460 0.062 0.000 0.975 117 Y HN 0.205 nan 8.280 nan 0.000 0.498 118 I N -0.126 120.361 120.570 -0.138 0.000 2.394 118 I HA -0.220 3.940 4.170 -0.016 0.000 0.251 118 I C 1.950 177.956 176.117 -0.185 0.000 1.136 118 I CA 1.697 62.858 61.300 -0.233 0.000 1.425 118 I CB -0.434 37.521 38.000 -0.075 0.000 1.079 118 I HN 0.176 nan 8.210 nan 0.000 0.425 119 D N 0.585 120.885 120.400 -0.168 0.000 2.317 119 D HA -0.099 4.531 4.640 -0.016 0.000 0.211 119 D C 2.081 178.253 176.300 -0.214 0.000 0.966 119 D CA 1.069 54.971 54.000 -0.164 0.000 0.876 119 D CB 0.164 40.820 40.800 -0.241 0.000 0.927 119 D HN 0.295 nan 8.370 nan 0.000 0.519 120 S N -1.438 114.057 115.700 -0.342 0.000 2.593 120 S HA 0.303 4.763 4.470 -0.016 0.000 0.217 120 S C 1.580 176.001 174.600 -0.298 0.000 0.966 120 S CA 0.462 58.397 58.200 -0.441 0.000 0.914 120 S CB 0.166 62.938 63.200 -0.714 0.000 0.776 120 S HN 0.299 nan 8.310 nan 0.000 0.523 121 G N 1.611 110.266 108.800 -0.242 0.000 2.132 121 G HA2 -0.284 3.666 3.960 -0.016 0.000 0.234 121 G HA3 -0.284 3.666 3.960 -0.016 0.000 0.234 121 G C 0.270 175.032 174.900 -0.231 0.000 0.989 121 G CA -0.147 44.838 45.100 -0.192 0.000 0.676 121 G HN 0.631 nan 8.290 nan 0.000 0.522 122 R N -0.768 119.501 120.500 -0.385 0.000 3.407 122 R HA -0.172 4.159 4.340 -0.016 0.000 0.277 122 R C -0.225 175.992 176.300 -0.139 0.000 1.119 122 R CA 0.947 56.666 56.100 -0.634 0.000 0.750 122 R CB -1.463 28.546 30.300 -0.486 0.000 1.258 122 R HN 0.456 nan 8.270 nan 0.000 0.432 123 D N -0.207 120.192 120.400 -0.002 0.000 2.422 123 D HA 0.290 4.920 4.640 -0.016 0.000 0.227 123 D C 1.176 177.690 176.300 0.358 0.000 1.190 123 D CA 0.669 54.758 54.000 0.148 0.000 0.905 123 D CB 0.833 41.669 40.800 0.060 0.000 1.034 123 D HN 0.354 nan 8.370 nan 0.000 0.507 124 A N 4.871 127.939 122.820 0.414 0.000 1.865 124 A HA -0.261 4.049 4.320 -0.016 0.000 0.217 124 A C 1.962 179.693 177.584 0.245 0.000 1.191 124 A CA 1.192 53.435 52.037 0.343 0.000 0.623 124 A CB -0.341 18.806 19.000 0.245 0.000 0.826 124 A HN 0.556 nan 8.150 nan 0.000 0.444 125 N N -0.786 118.031 118.700 0.195 0.000 2.061 125 N HA -0.189 4.541 4.740 -0.016 0.000 0.193 125 N C 1.440 177.006 175.510 0.094 0.000 1.030 125 N CA 1.742 54.863 53.050 0.118 0.000 0.856 125 N CB -0.769 37.786 38.487 0.114 0.000 1.023 125 N HN 0.532 nan 8.380 nan 0.000 0.424 126 F N 1.989 121.944 119.950 0.008 0.000 2.046 126 F HA -0.205 4.317 4.527 -0.008 0.000 0.297 126 F C 2.301 178.061 175.800 -0.066 0.000 1.123 126 F CA 1.622 59.609 58.000 -0.022 0.000 1.199 126 F CB -0.982 38.013 39.000 -0.008 0.000 0.972 126 F HN -0.035 nan 8.300 nan 0.000 0.474 127 T N 1.160 115.982 114.554 0.446 0.000 2.652 127 T HA -0.277 4.063 4.350 -0.016 0.000 0.267 127 T C 2.135 176.701 174.700 -0.224 0.000 1.039 127 T CA 1.851 64.126 62.100 0.291 0.000 1.153 127 T CB -0.515 68.598 68.868 0.407 0.000 0.863 127 T HN 0.277 nan 8.240 nan 0.000 0.428 128 R N 0.879 121.048 120.500 -0.552 0.000 2.119 128 R HA -0.178 4.152 4.340 -0.016 0.000 0.246 128 R C 2.236 177.877 176.300 -1.098 0.000 1.146 128 R CA 1.612 56.807 56.100 -1.508 0.000 0.962 128 R CB -0.146 29.563 30.300 -0.986 0.000 0.863 128 R HN 0.355 nan 8.270 nan 0.000 0.442 129 E N 0.795 120.669 120.200 -0.542 0.000 2.031 129 E HA -0.208 4.133 4.350 -0.016 0.000 0.193 129 E C 2.014 178.417 176.600 -0.328 0.000 0.994 129 E CA 0.926 57.117 56.400 -0.349 0.000 0.800 129 E CB -0.539 29.004 29.700 -0.261 0.000 0.752 129 E HN 0.264 nan 8.360 nan 0.000 0.447 130 L N 0.506 121.556 121.223 -0.287 0.000 2.189 130 L HA -0.184 4.146 4.340 -0.016 0.000 0.214 130 L C 2.165 178.965 176.870 -0.116 0.000 1.097 130 L CA 1.367 56.142 54.840 -0.109 0.000 0.764 130 L CB -0.462 41.682 42.059 0.143 0.000 0.900 130 L HN 0.044 nan 8.230 nan 0.000 0.436 131 F N -1.919 117.646 119.950 -0.642 0.000 2.234 131 F HA -0.155 4.363 4.527 -0.014 0.000 0.296 131 F C 1.900 177.403 175.800 -0.495 0.000 1.089 131 F CA 1.128 58.584 58.000 -0.906 0.000 1.343 131 F CB -0.266 37.902 39.000 -1.386 0.000 1.040 131 F HN 0.080 nan 8.300 nan 0.000 0.498 132 Y N 0.635 120.702 120.300 -0.388 0.000 2.373 132 Y HA -0.071 4.471 4.550 -0.013 0.000 0.293 132 Y C 2.386 178.070 175.900 -0.360 0.000 1.129 132 Y CA 0.873 58.769 58.100 -0.340 0.000 1.226 132 Y CB -1.101 37.225 38.460 -0.223 0.000 1.000 132 Y HN 0.071 nan 8.280 nan 0.000 0.549 133 K N -0.268 120.019 120.400 -0.189 0.000 2.442 133 K HA -0.094 4.216 4.320 -0.016 0.000 0.198 133 K C 1.266 177.676 176.600 -0.318 0.000 1.042 133 K CA 0.675 56.841 56.287 -0.202 0.000 0.958 133 K CB 0.041 32.443 32.500 -0.163 0.000 0.766 133 K HN 0.219 nan 8.250 nan 0.000 0.474 134 L N -0.909 119.958 121.223 -0.593 0.000 2.467 134 L HA 0.118 4.448 4.340 -0.016 0.000 0.213 134 L C 0.962 177.209 176.870 -1.039 0.000 1.053 134 L CA 0.943 55.204 54.840 -0.965 0.000 0.847 134 L CB -0.147 40.962 42.059 -1.583 0.000 1.075 134 L HN 0.116 nan 8.230 nan 0.000 0.479 135 F N -1.143 118.612 119.950 -0.324 0.000 2.831 135 F HA 0.261 4.778 4.527 -0.018 0.000 0.334 135 F C 2.018 177.712 175.800 -0.176 0.000 1.071 135 F CA -0.576 57.257 58.000 -0.279 0.000 1.172 135 F CB -0.336 38.403 39.000 -0.435 0.000 1.054 135 F HN -0.171 nan 8.300 nan 0.000 0.572 136 K N 1.756 122.120 120.400 -0.061 0.000 2.097 136 K HA -0.331 3.979 4.320 -0.016 0.000 0.214 136 K C 2.046 178.577 176.600 -0.114 0.000 1.052 136 K CA 2.426 58.654 56.287 -0.099 0.000 0.932 136 K CB -0.189 32.183 32.500 -0.214 0.000 0.716 136 K HN 0.459 nan 8.250 nan 0.000 0.455 137 E N 0.253 120.397 120.200 -0.095 0.000 2.058 137 E HA -0.225 4.115 4.350 -0.016 0.000 0.194 137 E C 1.390 177.992 176.600 0.002 0.000 0.997 137 E CA 2.090 58.446 56.400 -0.073 0.000 0.801 137 E CB -0.058 29.607 29.700 -0.059 0.000 0.746 137 E HN 0.402 nan 8.360 nan 0.000 0.450 138 D N 0.438 120.881 120.400 0.072 0.000 2.097 138 D HA -0.161 4.469 4.640 -0.016 0.000 0.195 138 D C 1.979 178.429 176.300 0.251 0.000 0.989 138 D CA 1.494 55.591 54.000 0.162 0.000 0.827 138 D CB -0.119 40.785 40.800 0.174 0.000 0.966 138 D HN 0.284 nan 8.370 nan 0.000 0.456 139 I N 0.373 121.097 120.570 0.257 0.000 2.226 139 I HA -0.229 3.931 4.170 -0.016 0.000 0.245 139 I C 2.218 178.370 176.117 0.059 0.000 1.100 139 I CA 0.799 62.231 61.300 0.220 0.000 1.374 139 I CB -0.281 37.841 38.000 0.203 0.000 1.057 139 I HN 0.053 nan 8.210 nan 0.000 0.413 140 L N -0.129 121.080 121.223 -0.024 0.000 2.127 140 L HA -0.227 4.103 4.340 -0.016 0.000 0.211 140 L C 2.727 179.588 176.870 -0.016 0.000 1.089 140 L CA 1.268 56.053 54.840 -0.090 0.000 0.757 140 L CB -0.513 41.412 42.059 -0.222 0.000 0.899 140 L HN 0.278 nan 8.230 nan 0.000 0.434 141 S N -0.312 115.403 115.700 0.026 0.000 2.357 141 S HA -0.099 4.361 4.470 -0.016 0.000 0.221 141 S C 2.129 176.770 174.600 0.067 0.000 1.031 141 S CA 1.056 59.286 58.200 0.050 0.000 0.982 141 S CB -0.039 63.206 63.200 0.074 0.000 0.853 141 S HN 0.433 nan 8.310 nan 0.000 0.458 142 A N 0.922 123.800 122.820 0.097 0.000 2.076 142 A HA 0.024 4.334 4.320 -0.016 0.000 0.220 142 A C 1.967 179.563 177.584 0.020 0.000 1.160 142 A CA 1.310 53.392 52.037 0.075 0.000 0.653 142 A CB -0.629 18.378 19.000 0.011 0.000 0.801 142 A HN 0.653 nan 8.150 nan 0.000 0.455 143 I N -1.541 119.042 120.570 0.021 0.000 2.703 143 I HA -0.079 4.081 4.170 -0.016 0.000 0.259 143 I C 2.332 178.494 176.117 0.075 0.000 1.151 143 I CA 1.055 62.375 61.300 0.034 0.000 1.470 143 I CB -0.125 37.900 38.000 0.042 0.000 1.112 143 I HN 0.268 nan 8.210 nan 0.000 0.437 144 K N 1.249 121.685 120.400 0.060 0.000 2.217 144 K HA -0.134 4.176 4.320 -0.016 0.000 0.202 144 K C 1.721 178.361 176.600 0.067 0.000 1.051 144 K CA 1.241 57.567 56.287 0.064 0.000 0.952 144 K CB 0.225 32.749 32.500 0.040 0.000 0.736 144 K HN 0.345 nan 8.250 nan 0.000 0.453 145 E N -1.418 118.816 120.200 0.057 0.000 2.127 145 E HA 0.050 4.390 4.350 -0.016 0.000 0.191 145 E C 0.857 177.499 176.600 0.071 0.000 0.964 145 E CA 0.691 57.121 56.400 0.050 0.000 0.832 145 E CB 0.442 30.157 29.700 0.025 0.000 0.790 145 E HN 0.462 nan 8.360 nan 0.000 0.465 146 G N 1.714 110.551 108.800 0.062 0.000 2.154 146 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.186 146 G HA3 -0.252 3.698 3.960 -0.016 0.000 0.186 146 G C -0.216 174.677 174.900 -0.013 0.000 1.000 146 G CA -0.244 44.907 45.100 0.086 0.000 0.664 146 G HN 0.061 nan 8.290 nan 0.000 0.513 147 R N 0.278 120.707 120.500 -0.119 0.000 2.560 147 R HA 0.202 4.533 4.340 -0.016 0.000 0.296 147 R C 1.012 177.087 176.300 -0.375 0.000 0.873 147 R CA 1.010 56.892 56.100 -0.363 0.000 1.140 147 R CB 0.124 30.011 30.300 -0.688 0.000 0.875 147 R HN 0.813 nan 8.270 nan 0.000 0.419 148 V N 0.195 119.899 119.914 -0.349 0.000 2.850 148 V HA 0.254 4.364 4.120 -0.016 0.000 0.315 148 V C 1.121 177.064 176.094 -0.252 0.000 1.064 148 V CA -0.851 61.305 62.300 -0.240 0.000 0.979 148 V CB 2.056 33.738 31.823 -0.236 0.000 1.039 148 V HN 0.750 nan 8.190 nan 0.000 0.452 149 K N 0.411 120.758 120.400 -0.089 0.000 2.243 149 K HA 0.202 4.512 4.320 -0.016 0.000 0.201 149 K C 0.517 177.081 176.600 -0.061 0.000 1.051 149 K CA 0.805 57.088 56.287 -0.007 0.000 0.970 149 K CB 0.209 32.738 32.500 0.049 0.000 0.755 149 K HN 0.799 nan 8.250 nan 0.000 0.465 150 K N 0.837 121.171 120.400 -0.111 0.000 2.439 150 K HA 0.101 4.411 4.320 -0.016 0.000 0.260 150 K C -1.366 175.114 176.600 -0.201 0.000 1.032 150 K CA -0.955 55.264 56.287 -0.113 0.000 0.882 150 K CB 1.179 33.642 32.500 -0.061 0.000 1.420 150 K HN 0.101 nan 8.250 nan 0.000 0.455 151 D N 0.429 120.728 120.400 -0.168 0.000 2.400 151 D HA -0.079 4.552 4.640 -0.016 0.000 0.238 151 D C 0.505 176.705 176.300 -0.167 0.000 1.157 151 D CA 0.316 54.185 54.000 -0.217 0.000 0.889 151 D CB 0.457 41.199 40.800 -0.098 0.000 1.199 151 D HN 0.441 nan 8.370 nan 0.000 0.436 152 Y N 0.717 121.023 120.300 0.010 0.000 2.207 152 Y HA -0.159 4.381 4.550 -0.016 0.000 0.287 152 Y C 2.712 178.643 175.900 0.053 0.000 1.156 152 Y CA 1.240 59.358 58.100 0.030 0.000 1.182 152 Y CB -0.605 37.878 38.460 0.038 0.000 0.979 152 Y HN 0.429 nan 8.280 nan 0.000 0.521 153 K N -0.320 120.199 120.400 0.199 0.000 2.063 153 K HA -0.162 4.148 4.320 -0.016 0.000 0.208 153 K C 2.042 178.723 176.600 0.134 0.000 1.048 153 K CA 1.991 58.384 56.287 0.177 0.000 0.928 153 K CB -0.297 32.262 32.500 0.098 0.000 0.713 153 K HN 0.229 nan 8.250 nan 0.000 0.442 154 T N 0.871 115.470 114.554 0.075 0.000 2.737 154 T HA -0.061 4.279 4.350 -0.016 0.000 0.265 154 T C 1.757 176.492 174.700 0.057 0.000 1.038 154 T CA 1.430 63.561 62.100 0.052 0.000 1.144 154 T CB -0.185 68.692 68.868 0.015 0.000 0.866 154 T HN 0.138 nan 8.240 nan 0.000 0.434 155 I N 0.889 121.494 120.570 0.059 0.000 2.127 155 I HA -0.188 3.972 4.170 -0.016 0.000 0.241 155 I C 2.399 178.560 176.117 0.073 0.000 1.075 155 I CA 1.061 62.397 61.300 0.060 0.000 1.334 155 I CB -0.535 37.516 38.000 0.085 0.000 1.040 155 I HN 0.161 nan 8.210 nan 0.000 0.405 156 L N 0.810 122.099 121.223 0.110 0.000 2.013 156 L HA -0.302 4.028 4.340 -0.016 0.000 0.212 156 L C 2.615 179.536 176.870 0.085 0.000 1.073 156 L CA 2.054 56.956 54.840 0.102 0.000 0.753 156 L CB -0.838 41.303 42.059 0.138 0.000 0.890 156 L HN 0.309 nan 8.230 nan 0.000 0.432 157 Q N -0.512 119.347 119.800 0.098 0.000 2.002 157 Q HA -0.280 4.050 4.340 -0.016 0.000 0.204 157 Q C 2.093 178.128 176.000 0.057 0.000 0.988 157 Q CA 2.451 58.306 55.803 0.087 0.000 0.843 157 Q CB -0.295 28.499 28.738 0.093 0.000 0.908 157 Q HN 0.676 nan 8.270 nan 0.000 0.420 158 E N 0.179 120.404 120.200 0.042 0.000 2.130 158 E HA -0.218 4.122 4.350 -0.016 0.000 0.196 158 E C 2.095 178.694 176.600 -0.003 0.000 0.998 158 E CA 1.422 57.833 56.400 0.019 0.000 0.806 158 E CB -0.218 29.489 29.700 0.012 0.000 0.738 158 E HN 0.502 nan 8.360 nan 0.000 0.459 159 I N 1.201 121.768 120.570 -0.005 0.000 2.113 159 I HA -0.279 3.881 4.170 -0.016 0.000 0.238 159 I C 2.942 179.007 176.117 -0.088 0.000 1.070 159 I CA 1.742 63.011 61.300 -0.051 0.000 1.332 159 I CB -0.872 37.105 38.000 -0.039 0.000 1.044 159 I HN 0.259 nan 8.210 nan 0.000 0.402 160 T N -0.985 113.565 114.554 -0.007 0.000 2.708 160 T HA -0.236 4.104 4.350 -0.016 0.000 0.266 160 T C 1.775 176.517 174.700 0.069 0.000 1.037 160 T CA 1.187 63.330 62.100 0.072 0.000 1.146 160 T CB -0.654 68.343 68.868 0.216 0.000 0.865 160 T HN 0.400 nan 8.240 nan 0.000 0.435 161 Q N 0.975 120.809 119.800 0.057 0.000 2.181 161 Q HA -0.118 4.212 4.340 -0.016 0.000 0.205 161 Q C 2.372 178.378 176.000 0.011 0.000 0.980 161 Q CA 1.526 57.361 55.803 0.053 0.000 0.862 161 Q CB -0.248 28.515 28.738 0.042 0.000 0.905 161 Q HN 0.680 nan 8.270 nan 0.000 0.429 162 K N 1.261 121.637 120.400 -0.040 0.000 1.973 162 K HA -0.141 4.170 4.320 -0.016 0.000 0.210 162 K C 2.173 178.689 176.600 -0.140 0.000 1.045 162 K CA 0.941 57.182 56.287 -0.077 0.000 0.937 162 K CB -0.048 32.396 32.500 -0.094 0.000 0.721 162 K HN -0.052 nan 8.250 nan 0.000 0.438 163 R N -1.129 119.196 120.500 -0.292 0.000 2.115 163 R HA -0.093 4.238 4.340 -0.016 0.000 0.230 163 R C 0.574 176.545 176.300 -0.548 0.000 1.111 163 R CA 1.381 57.137 56.100 -0.573 0.000 0.976 163 R CB 0.158 29.817 30.300 -1.068 0.000 0.870 163 R HN 0.466 nan 8.270 nan 0.000 0.445 164 W N 0.190 121.503 121.300 0.021 0.000 2.252 164 W HA 0.269 4.920 4.660 -0.015 0.000 0.338 164 W C -0.301 176.228 176.519 0.017 0.000 0.914 164 W CA -0.612 56.746 57.345 0.021 0.000 1.754 164 W CB 0.238 29.714 29.460 0.028 0.000 1.135 164 W HN -0.012 nan 8.180 nan 0.000 0.531 165 K N 1.051 121.549 120.400 0.162 0.000 2.948 165 K HA -0.273 4.037 4.320 -0.016 0.000 0.253 165 K C -0.043 176.631 176.600 0.123 0.000 0.970 165 K CA 1.278 57.631 56.287 0.111 0.000 0.716 165 K CB -0.887 31.667 32.500 0.090 0.000 1.249 165 K HN 0.163 nan 8.250 nan 0.000 0.483 166 E N 0.377 120.675 120.200 0.163 0.000 2.340 166 E HA 0.362 4.703 4.350 -0.016 0.000 0.273 166 E C -0.881 175.794 176.600 0.125 0.000 0.891 166 E CA -0.872 55.609 56.400 0.135 0.000 0.757 166 E CB 1.308 31.096 29.700 0.146 0.000 1.231 166 E HN 0.167 nan 8.360 nan 0.000 0.439 167 R N 3.137 123.687 120.500 0.083 0.000 2.573 167 R HA 0.496 4.826 4.340 -0.016 0.000 0.272 167 R C -1.952 174.370 176.300 0.037 0.000 1.009 167 R CA -1.839 54.304 56.100 0.072 0.000 1.059 167 R CB 0.691 31.033 30.300 0.069 0.000 1.112 167 R HN 0.480 nan 8.270 nan 0.000 0.517 168 P HA 0.040 nan 4.420 nan 0.000 0.274 168 P C -0.951 176.198 177.300 -0.252 0.000 1.237 168 P CA -0.053 62.959 63.100 -0.146 0.000 0.793 168 P CB 0.820 32.380 31.700 -0.234 0.000 0.977 169 E N 1.139 121.152 120.200 -0.311 0.000 2.179 169 E HA 0.324 4.664 4.350 -0.016 0.000 0.275 169 E C -0.918 175.456 176.600 -0.378 0.000 0.945 169 E CA -0.430 55.834 56.400 -0.227 0.000 0.792 169 E CB 1.017 30.653 29.700 -0.107 0.000 1.125 169 E HN 0.410 nan 8.360 nan 0.000 0.397 170 Y N 1.013 121.329 120.300 0.026 0.000 2.331 170 Y HA 0.386 4.926 4.550 -0.016 0.000 0.334 170 Y C 0.416 176.329 175.900 0.022 0.000 0.960 170 Y CA -0.640 57.475 58.100 0.025 0.000 1.130 170 Y CB 1.786 40.260 38.460 0.022 0.000 1.164 170 Y HN 0.244 nan 8.280 nan 0.000 0.458 171 R N 2.976 123.576 120.500 0.166 0.000 2.621 171 R HA 0.595 4.925 4.340 -0.016 0.000 0.292 171 R C -1.797 174.567 176.300 0.107 0.000 0.969 171 R CA -1.116 55.048 56.100 0.106 0.000 0.887 171 R CB 1.388 31.725 30.300 0.062 0.000 1.180 171 R HN 0.676 nan 8.270 nan 0.000 0.450 172 L N 5.627 126.906 121.223 0.093 0.000 2.319 172 L HA 0.218 4.548 4.340 -0.016 0.000 0.280 172 L C 0.249 177.167 176.870 0.080 0.000 1.099 172 L CA 0.250 55.150 54.840 0.100 0.000 0.828 172 L CB 1.125 43.249 42.059 0.107 0.000 1.150 172 L HN 0.757 nan 8.230 nan 0.000 0.442 173 I N 1.719 122.336 120.570 0.079 0.000 3.445 173 I HA 0.216 4.376 4.170 -0.016 0.000 0.288 173 I C 0.572 176.712 176.117 0.038 0.000 1.198 173 I CA 0.517 61.848 61.300 0.051 0.000 1.417 173 I CB -0.226 37.800 38.000 0.044 0.000 1.205 173 I HN 0.629 nan 8.210 nan 0.000 0.448 174 S N -0.009 115.719 115.700 0.047 0.000 2.572 174 S HA 0.521 4.981 4.470 -0.016 0.000 0.274 174 S C -0.029 174.558 174.600 -0.022 0.000 1.150 174 S CA -0.339 57.862 58.200 0.002 0.000 0.944 174 S CB 2.124 65.312 63.200 -0.019 0.000 1.071 174 S HN -0.128 nan 8.310 nan 0.000 0.479 175 V N 3.613 123.470 119.914 -0.096 0.000 3.477 175 V HA 0.461 4.571 4.120 -0.016 0.000 0.297 175 V C 0.485 176.354 176.094 -0.374 0.000 1.433 175 V CA 0.163 62.302 62.300 -0.268 0.000 1.052 175 V CB -0.128 31.647 31.823 -0.079 0.000 0.895 175 V HN 0.844 nan 8.190 nan 0.000 0.438 176 E N -1.030 119.026 120.200 -0.240 0.000 2.437 176 E HA 0.579 4.919 4.350 -0.016 0.000 0.280 176 E C -0.434 176.067 176.600 -0.166 0.000 1.044 176 E CA -0.129 56.141 56.400 -0.216 0.000 0.826 176 E CB 2.112 31.692 29.700 -0.200 0.000 1.358 176 E HN 0.149 nan 8.360 nan 0.000 0.459 177 G N 0.427 109.142 108.800 -0.143 0.000 2.795 177 G HA2 0.425 4.375 3.960 -0.016 0.000 0.267 177 G HA3 0.425 4.375 3.960 -0.016 0.000 0.267 177 G C -2.076 172.761 174.900 -0.105 0.000 1.362 177 G CA -0.949 44.096 45.100 -0.091 0.000 1.048 177 G HN 0.402 nan 8.290 nan 0.000 0.547 178 P HA -0.001 nan 4.420 nan 0.000 0.215 178 P C 0.742 178.042 177.300 -0.001 0.000 1.157 178 P CA 1.074 64.174 63.100 -0.001 0.000 0.859 178 P CB 0.111 31.882 31.700 0.118 0.000 0.786 179 H N -1.694 117.362 119.070 -0.024 0.000 2.592 179 H HA 0.126 4.672 4.556 -0.016 0.000 0.291 179 H C -0.241 175.177 175.328 0.151 0.000 1.052 179 H CA -0.002 56.086 56.048 0.067 0.000 1.175 179 H CB -1.504 28.283 29.762 0.042 0.000 1.378 179 H HN 0.238 nan 8.280 nan 0.000 0.576 180 H N 0.186 119.282 119.070 0.043 0.000 2.889 180 H HA -0.149 4.397 4.556 -0.016 0.000 0.324 180 H C -0.161 175.166 175.328 -0.002 0.000 1.274 180 H CA 0.286 56.336 56.048 0.002 0.000 1.176 180 H CB -0.731 29.026 29.762 -0.007 0.000 1.479 180 H HN 0.337 nan 8.280 nan 0.000 0.438 181 K N 1.043 121.467 120.400 0.040 0.000 2.245 181 K HA 0.471 4.781 4.320 -0.016 0.000 0.234 181 K C 0.658 177.220 176.600 -0.063 0.000 1.021 181 K CA -0.830 55.461 56.287 0.007 0.000 0.898 181 K CB 1.337 33.837 32.500 0.000 0.000 1.163 181 K HN 0.141 nan 8.250 nan 0.000 0.459 182 K N 2.185 122.540 120.400 -0.075 0.000 2.299 182 K HA 0.185 4.495 4.320 -0.016 0.000 0.268 182 K C -0.650 175.832 176.600 -0.196 0.000 1.075 182 K CA -0.348 55.838 56.287 -0.169 0.000 0.936 182 K CB 0.610 33.055 32.500 -0.092 0.000 1.228 182 K HN 0.441 nan 8.250 nan 0.000 0.454 183 K N 2.125 122.328 120.400 -0.328 0.000 2.553 183 K HA 0.343 4.654 4.320 -0.016 0.000 0.250 183 K C -1.293 175.103 176.600 -0.339 0.000 0.953 183 K CA -0.752 55.406 56.287 -0.215 0.000 0.800 183 K CB 1.008 33.456 32.500 -0.088 0.000 1.243 183 K HN 0.047 nan 8.250 nan 0.000 0.435 184 F N 2.672 122.625 119.950 0.006 0.000 2.399 184 F HA 0.514 5.031 4.527 -0.016 0.000 0.334 184 F C 0.230 176.036 175.800 0.010 0.000 1.097 184 F CA -0.809 57.195 58.000 0.006 0.000 1.076 184 F CB 1.297 40.300 39.000 0.005 0.000 1.162 184 F HN 0.314 nan 8.300 nan 0.000 0.495 185 I N 4.230 124.909 120.570 0.182 0.000 2.468 185 I HA 0.410 4.570 4.170 -0.016 0.000 0.284 185 I C -1.078 175.111 176.117 0.121 0.000 1.038 185 I CA -0.921 60.448 61.300 0.116 0.000 1.083 185 I CB 1.657 39.692 38.000 0.059 0.000 1.223 185 I HN 0.363 nan 8.210 nan 0.000 0.443 186 V N 2.715 122.700 119.914 0.119 0.000 2.864 186 V HA 0.662 4.772 4.120 -0.016 0.000 0.314 186 V C -0.441 175.727 176.094 0.123 0.000 1.073 186 V CA -0.677 61.698 62.300 0.125 0.000 0.956 186 V CB 1.963 33.869 31.823 0.139 0.000 1.023 186 V HN 0.846 nan 8.190 nan 0.000 0.435 187 E N 3.124 123.394 120.200 0.117 0.000 2.063 187 E HA 0.724 5.064 4.350 -0.016 0.000 0.265 187 E C -0.029 176.620 176.600 0.082 0.000 0.919 187 E CA -0.559 55.893 56.400 0.086 0.000 0.756 187 E CB 1.407 31.137 29.700 0.050 0.000 1.120 187 E HN 1.179 nan 8.360 nan 0.000 0.414 188 A N 4.537 127.414 122.820 0.096 0.000 2.488 188 A HA 0.222 4.533 4.320 -0.016 0.000 0.249 188 A C -0.126 177.409 177.584 -0.083 0.000 1.083 188 A CA -0.090 51.928 52.037 -0.031 0.000 0.768 188 A CB 0.430 19.475 19.000 0.075 0.000 1.017 188 A HN 0.674 nan 8.150 nan 0.000 0.496 189 K N 1.721 122.013 120.400 -0.179 0.000 2.498 189 K HA 0.656 4.966 4.320 -0.016 0.000 0.254 189 K C -2.215 174.329 176.600 -0.093 0.000 0.933 189 K CA -0.656 55.578 56.287 -0.089 0.000 0.806 189 K CB 1.675 34.134 32.500 -0.068 0.000 1.301 189 K HN 0.603 nan 8.250 nan 0.000 0.432 190 I N 3.460 124.022 120.570 -0.014 0.000 2.644 190 I HA 0.299 4.460 4.170 -0.016 0.000 0.291 190 I C -0.132 175.948 176.117 -0.061 0.000 1.180 190 I CA 0.006 61.307 61.300 0.003 0.000 1.040 190 I CB 1.484 39.567 38.000 0.139 0.000 1.255 190 I HN 0.815 nan 8.210 nan 0.000 0.422 191 K N 4.220 124.501 120.400 -0.199 0.000 1.902 191 K HA -0.249 4.061 4.320 -0.016 0.000 0.144 191 K C 0.336 176.778 176.600 -0.263 0.000 0.912 191 K CA 1.957 58.041 56.287 -0.338 0.000 0.315 191 K CB -0.844 31.286 32.500 -0.616 0.000 0.723 191 K HN 0.760 nan 8.250 nan 0.000 0.785 192 E N 0.178 120.157 120.200 -0.368 0.000 2.526 192 E HA 0.104 4.444 4.350 -0.016 0.000 0.208 192 E C -0.219 176.180 176.600 -0.335 0.000 0.997 192 E CA 0.186 56.376 56.400 -0.350 0.000 0.961 192 E CB 0.239 29.693 29.700 -0.410 0.000 1.030 192 E HN 0.326 nan 8.360 nan 0.000 0.483 193 Y N 1.264 121.513 120.300 -0.086 0.000 2.393 193 Y HA 0.273 4.813 4.550 -0.016 0.000 0.338 193 Y C 0.903 176.781 175.900 -0.038 0.000 1.029 193 Y CA -0.051 58.026 58.100 -0.038 0.000 1.239 193 Y CB 0.728 39.190 38.460 0.003 0.000 1.170 193 Y HN -0.273 nan 8.280 nan 0.000 0.515 194 R N 1.843 122.409 120.500 0.109 0.000 2.744 194 R HA 0.681 5.011 4.340 -0.016 0.000 0.279 194 R C -1.119 175.214 176.300 0.055 0.000 0.977 194 R CA -0.428 55.704 56.100 0.053 0.000 0.906 194 R CB 1.972 32.280 30.300 0.014 0.000 1.197 194 R HN 0.836 nan 8.270 nan 0.000 0.463 195 T N 0.121 114.700 114.554 0.041 0.000 2.841 195 T HA 0.556 4.896 4.350 -0.016 0.000 0.296 195 T C -0.477 174.247 174.700 0.040 0.000 1.166 195 T CA -0.841 61.281 62.100 0.037 0.000 1.007 195 T CB 1.570 70.458 68.868 0.032 0.000 1.253 195 T HN 0.362 nan 8.240 nan 0.000 0.511 196 L N 0.241 121.485 121.223 0.035 0.000 2.333 196 L HA 0.864 5.195 4.340 -0.016 0.000 0.269 196 L C 0.296 177.193 176.870 0.045 0.000 1.010 196 L CA -1.004 53.862 54.840 0.043 0.000 0.818 196 L CB 2.231 44.309 42.059 0.031 0.000 1.306 196 L HN 1.116 nan 8.230 nan 0.000 0.430 197 G N 0.992 109.828 108.800 0.060 0.000 2.684 197 G HA2 0.513 4.464 3.960 -0.016 0.000 0.289 197 G HA3 0.513 4.464 3.960 -0.016 0.000 0.289 197 G C -1.454 173.488 174.900 0.070 0.000 1.416 197 G CA -0.392 44.743 45.100 0.059 0.000 1.235 197 G HN 0.550 nan 8.290 nan 0.000 0.576 198 E N 0.331 120.567 120.200 0.060 0.000 2.214 198 E HA 0.750 5.090 4.350 -0.016 0.000 0.274 198 E C 0.171 176.822 176.600 0.084 0.000 0.977 198 E CA -0.858 55.587 56.400 0.076 0.000 0.827 198 E CB 2.582 32.313 29.700 0.051 0.000 1.130 198 E HN 0.714 nan 8.360 nan 0.000 0.394 199 G N 0.746 109.622 108.800 0.127 0.000 2.646 199 G HA2 0.125 4.076 3.960 -0.016 0.000 0.291 199 G HA3 0.125 4.076 3.960 -0.016 0.000 0.291 199 G C -0.021 175.000 174.900 0.201 0.000 1.445 199 G CA -0.659 44.516 45.100 0.124 0.000 0.814 199 G HN 0.239 nan 8.290 nan 0.000 0.495 200 K N -0.401 120.091 120.400 0.154 0.000 2.442 200 K HA 0.031 4.341 4.320 -0.016 0.000 0.198 200 K C 1.106 177.878 176.600 0.287 0.000 1.042 200 K CA 1.123 57.524 56.287 0.191 0.000 0.958 200 K CB -0.033 32.531 32.500 0.106 0.000 0.766 200 K HN 0.676 nan 8.250 nan 0.000 0.474 201 S N -1.195 114.598 115.700 0.154 0.000 2.564 201 S HA 0.323 4.784 4.470 -0.016 0.000 0.274 201 S C 0.508 174.891 174.600 -0.361 0.000 1.124 201 S CA -1.010 57.096 58.200 -0.157 0.000 0.869 201 S CB 2.639 65.760 63.200 -0.131 0.000 1.105 201 S HN -0.000 nan 8.310 nan 0.000 0.472 202 K N 0.831 120.712 120.400 -0.866 0.000 2.211 202 K HA -0.133 4.178 4.320 -0.016 0.000 0.204 202 K C 1.745 178.180 176.600 -0.274 0.000 1.047 202 K CA 1.561 57.506 56.287 -0.571 0.000 0.935 202 K CB -0.153 31.984 32.500 -0.604 0.000 0.728 202 K HN 0.636 nan 8.250 nan 0.000 0.452 203 K N 0.797 121.050 120.400 -0.245 0.000 2.067 203 K HA -0.105 4.205 4.320 -0.016 0.000 0.203 203 K C 1.893 178.426 176.600 -0.111 0.000 1.048 203 K CA 1.257 57.438 56.287 -0.176 0.000 0.954 203 K CB 0.055 32.466 32.500 -0.147 0.000 0.737 203 K HN 0.165 nan 8.250 nan 0.000 0.444 204 E N -0.246 119.910 120.200 -0.074 0.000 2.204 204 E HA -0.177 4.163 4.350 -0.016 0.000 0.195 204 E C 1.444 178.051 176.600 0.011 0.000 0.990 204 E CA 1.052 57.444 56.400 -0.015 0.000 0.821 204 E CB -0.040 29.665 29.700 0.008 0.000 0.750 204 E HN 0.411 nan 8.360 nan 0.000 0.477 205 A N 0.615 123.438 122.820 0.005 0.000 2.016 205 A HA -0.067 4.243 4.320 -0.016 0.000 0.217 205 A C 1.771 179.375 177.584 0.032 0.000 1.162 205 A CA 0.862 52.926 52.037 0.045 0.000 0.662 205 A CB -0.123 18.933 19.000 0.093 0.000 0.812 205 A HN 0.266 nan 8.150 nan 0.000 0.450 206 E N -0.705 119.471 120.200 -0.040 0.000 2.371 206 E HA -0.056 4.284 4.350 -0.016 0.000 0.194 206 E C 1.631 178.223 176.600 -0.013 0.000 1.012 206 E CA 0.250 56.594 56.400 -0.093 0.000 0.860 206 E CB 0.091 29.539 29.700 -0.419 0.000 0.811 206 E HN 0.470 nan 8.360 nan 0.000 0.502 207 Q N 0.032 119.842 119.800 0.018 0.000 2.354 207 Q HA 0.007 4.337 4.340 -0.016 0.000 0.203 207 Q C 1.829 177.915 176.000 0.144 0.000 0.933 207 Q CA 0.562 56.429 55.803 0.108 0.000 0.901 207 Q CB 0.272 29.069 28.738 0.099 0.000 1.007 207 Q HN 0.011 nan 8.270 nan 0.000 0.495 208 R N 0.928 121.476 120.500 0.081 0.000 2.052 208 R HA 0.098 4.428 4.340 -0.016 0.000 0.226 208 R C 2.052 178.362 176.300 0.018 0.000 1.145 208 R CA 1.502 57.622 56.100 0.033 0.000 0.952 208 R CB -0.796 29.526 30.300 0.036 0.000 0.847 208 R HN 0.162 nan 8.270 nan 0.000 0.431 209 A N 0.262 123.125 122.820 0.072 0.000 2.032 209 A HA -0.155 4.155 4.320 -0.016 0.000 0.221 209 A C 2.219 179.867 177.584 0.107 0.000 1.165 209 A CA 1.995 54.089 52.037 0.096 0.000 0.645 209 A CB -0.902 18.195 19.000 0.161 0.000 0.807 209 A HN 0.474 nan 8.150 nan 0.000 0.453 210 A N -0.533 122.377 122.820 0.150 0.000 1.874 210 A HA -0.094 4.216 4.320 -0.016 0.000 0.214 210 A C 2.009 179.608 177.584 0.025 0.000 1.189 210 A CA 1.504 53.639 52.037 0.164 0.000 0.615 210 A CB -0.533 18.625 19.000 0.263 0.000 0.830 210 A HN 0.638 nan 8.150 nan 0.000 0.443 211 E N -0.201 119.913 120.200 -0.143 0.000 2.130 211 E HA -0.247 4.093 4.350 -0.016 0.000 0.196 211 E C 1.745 178.181 176.600 -0.273 0.000 0.998 211 E CA 1.457 57.528 56.400 -0.548 0.000 0.806 211 E CB -0.068 29.029 29.700 -1.005 0.000 0.738 211 E HN 0.577 nan 8.360 nan 0.000 0.459 212 E N 0.558 120.671 120.200 -0.144 0.000 2.072 212 E HA -0.133 4.207 4.350 -0.016 0.000 0.190 212 E C 2.210 178.782 176.600 -0.047 0.000 0.982 212 E CA 0.488 56.839 56.400 -0.083 0.000 0.803 212 E CB -0.256 29.419 29.700 -0.041 0.000 0.755 212 E HN 0.381 nan 8.360 nan 0.000 0.453 213 L N 0.948 122.162 121.223 -0.015 0.000 2.549 213 L HA -0.041 4.290 4.340 -0.016 0.000 0.229 213 L C 2.030 178.894 176.870 -0.009 0.000 1.158 213 L CA 0.230 55.071 54.840 0.003 0.000 0.842 213 L CB -0.041 42.036 42.059 0.030 0.000 0.952 213 L HN 0.099 nan 8.230 nan 0.000 0.452 214 I N -0.956 119.604 120.570 -0.016 0.000 2.400 214 I HA -0.224 3.936 4.170 -0.016 0.000 0.248 214 I C 2.324 178.434 176.117 -0.011 0.000 1.109 214 I CA 0.793 62.096 61.300 0.005 0.000 1.425 214 I CB -0.018 38.004 38.000 0.037 0.000 1.094 214 I HN 0.137 nan 8.210 nan 0.000 0.425 215 K N 0.556 120.933 120.400 -0.039 0.000 2.031 215 K HA -0.119 4.191 4.320 -0.016 0.000 0.205 215 K C 1.691 178.248 176.600 -0.073 0.000 1.049 215 K CA 0.999 57.251 56.287 -0.058 0.000 0.939 215 K CB -0.181 32.264 32.500 -0.092 0.000 0.717 215 K HN 0.055 nan 8.250 nan 0.000 0.438 216 L N 1.451 122.629 121.223 -0.074 0.000 2.834 216 L HA -0.064 4.266 4.340 -0.016 0.000 0.252 216 L C 0.790 177.535 176.870 -0.209 0.000 1.152 216 L CA 1.183 55.966 54.840 -0.096 0.000 0.898 216 L CB -0.136 41.896 42.059 -0.046 0.000 1.078 216 L HN 0.165 nan 8.230 nan 0.000 0.439 217 L N -2.470 118.653 121.223 -0.167 0.000 3.284 217 L HA 0.092 4.422 4.340 -0.016 0.000 0.294 217 L C 1.948 178.750 176.870 -0.114 0.000 1.183 217 L CA 0.346 55.061 54.840 -0.208 0.000 1.056 217 L CB 0.067 42.028 42.059 -0.163 0.000 1.513 217 L HN 0.259 nan 8.230 nan 0.000 0.601 218 E N 1.622 121.785 120.200 -0.062 0.000 2.097 218 E HA -0.269 4.071 4.350 -0.016 0.000 0.196 218 E C 1.351 177.938 176.600 -0.022 0.000 1.000 218 E CA 1.843 58.234 56.400 -0.015 0.000 0.804 218 E CB -0.213 29.496 29.700 0.015 0.000 0.740 218 E HN 0.495 nan 8.360 nan 0.000 0.454 219 E N 1.594 121.772 120.200 -0.037 0.000 2.474 219 E HA 0.118 4.458 4.350 -0.016 0.000 0.195 219 E C -0.118 176.473 176.600 -0.015 0.000 1.039 219 E CA 0.319 56.708 56.400 -0.019 0.000 0.881 219 E CB 0.094 29.785 29.700 -0.014 0.000 0.970 219 E HN 0.126 nan 8.360 nan 0.000 0.486 220 S N 0.000 115.669 115.700 -0.051 0.000 2.498 220 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 220 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 220 S CB 0.000 63.221 63.200 0.035 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517