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 3cnw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NXAHTTTSXE IFGSPEQVWQ LIGGFNSLPD WLPYIPSSKL TEGGRVRHLA DATA SEQUENCE NPDGDTIIER LEVFNDKERY YTYSIXNAPF PVTNYLSTIQ VKEGTESNTS DATA SEQUENCE LVEWSGTFTP VEVSDEEAIN LFHGIYSDGL KALQQAFLDL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.448 175.510 -0.103 0.000 1.280 2 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 5 H N -0.518 118.320 119.070 -0.388 0.000 2.895 5 H HA 0.871 5.427 4.556 0.000 0.000 0.373 5 H C -0.930 174.308 175.328 -0.150 0.000 1.174 5 H CA 0.126 55.955 56.048 -0.365 0.000 1.144 5 H CB 2.243 31.879 29.762 -0.211 0.000 1.793 5 H HN 0.861 nan 8.280 nan 0.000 0.551 6 T N 0.538 115.148 114.554 0.094 0.000 2.957 6 T HA 0.440 4.790 4.350 0.000 0.000 0.336 6 T C -1.253 173.606 174.700 0.265 0.000 1.462 6 T CA -0.452 61.776 62.100 0.213 0.000 1.073 6 T CB 1.975 71.045 68.868 0.337 0.000 1.319 6 T HN 0.767 nan 8.240 nan 0.000 0.485 7 T N 0.907 115.630 114.554 0.282 0.000 2.840 7 T HA 0.722 5.072 4.350 0.000 0.000 0.317 7 T C -1.743 173.145 174.700 0.313 0.000 1.401 7 T CA -0.214 62.039 62.100 0.255 0.000 1.028 7 T CB 2.004 70.942 68.868 0.117 0.000 1.317 7 T HN 0.845 nan 8.240 nan 0.000 0.495 8 T N 1.773 116.484 114.554 0.261 0.000 3.193 8 T HA 0.663 5.013 4.350 0.000 0.000 0.332 8 T C -1.110 173.704 174.700 0.189 0.000 1.208 8 T CA -0.366 61.886 62.100 0.253 0.000 1.080 8 T CB 1.229 70.239 68.868 0.237 0.000 1.180 8 T HN 0.688 nan 8.240 nan 0.000 0.469 12 I N 2.078 122.653 120.570 0.009 0.000 2.530 12 I HA 0.322 4.492 4.170 0.000 0.000 0.297 12 I C 0.172 176.316 176.117 0.045 0.000 1.011 12 I CA -0.886 60.409 61.300 -0.008 0.000 1.107 12 I CB 0.861 38.750 38.000 -0.185 0.000 1.285 12 I HN 0.496 nan 8.210 nan 0.000 0.436 13 F N 5.340 125.260 119.950 -0.051 0.000 2.605 13 F HA 0.641 5.168 4.527 0.000 0.000 0.352 13 F C 0.408 176.206 175.800 -0.004 0.000 1.236 13 F CA -0.809 57.190 58.000 -0.001 0.000 1.267 13 F CB -0.385 38.661 39.000 0.077 0.000 1.632 13 F HN 0.464 nan 8.300 nan 0.000 0.639 14 G N 1.665 110.315 108.800 -0.250 0.000 2.655 14 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 14 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 14 G C -1.169 173.568 174.900 -0.272 0.000 1.485 14 G CA -0.540 44.344 45.100 -0.360 0.000 0.869 14 G HN 0.554 nan 8.290 nan 0.000 0.540 15 S N 1.875 117.485 115.700 -0.150 0.000 2.560 15 S HA 0.292 4.762 4.470 0.000 0.000 0.284 15 S C -1.176 173.359 174.600 -0.108 0.000 1.327 15 S CA -0.280 57.864 58.200 -0.094 0.000 1.055 15 S CB 1.644 64.819 63.200 -0.042 0.000 0.868 15 S HN 0.254 nan 8.310 nan 0.000 0.506 16 P HA -0.165 nan 4.420 nan 0.000 0.216 16 P C 1.180 178.477 177.300 -0.006 0.000 1.157 16 P CA 1.611 64.669 63.100 -0.071 0.000 0.880 16 P CB 0.004 31.662 31.700 -0.071 0.000 0.791 17 E N -1.025 119.182 120.200 0.011 0.000 2.051 17 E HA -0.226 4.124 4.350 0.000 0.000 0.192 17 E C 2.197 178.877 176.600 0.132 0.000 0.991 17 E CA 1.172 57.621 56.400 0.082 0.000 0.799 17 E CB -0.667 29.063 29.700 0.051 0.000 0.748 17 E HN 0.186 nan 8.360 nan 0.000 0.449 18 Q N 0.099 119.951 119.800 0.087 0.000 2.079 18 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 18 Q C 2.036 178.166 176.000 0.218 0.000 0.974 18 Q CA 1.109 57.005 55.803 0.156 0.000 0.840 18 Q CB -0.090 28.757 28.738 0.181 0.000 0.898 18 Q HN 0.167 nan 8.270 nan 0.000 0.430 19 V N -0.075 119.835 119.914 -0.006 0.000 2.407 19 V HA -0.223 3.897 4.120 0.000 0.000 0.248 19 V C 1.835 177.945 176.094 0.026 0.000 1.055 19 V CA 1.794 63.998 62.300 -0.162 0.000 1.049 19 V CB -0.767 30.789 31.823 -0.446 0.000 0.662 19 V HN 0.640 nan 8.190 nan 0.000 0.455 20 W N 0.339 121.577 121.300 -0.102 0.000 2.402 20 W HA -0.139 4.521 4.660 0.000 0.000 0.286 20 W C 2.206 178.717 176.519 -0.013 0.000 1.221 20 W CA 1.091 58.389 57.345 -0.078 0.000 1.257 20 W CB -0.078 29.337 29.460 -0.073 0.000 1.120 20 W HN 0.278 nan 8.180 nan 0.000 0.551 21 Q N 0.520 120.343 119.800 0.038 0.000 2.170 21 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 21 Q C 2.283 178.216 176.000 -0.113 0.000 0.976 21 Q CA 1.155 56.927 55.803 -0.051 0.000 0.858 21 Q CB -0.749 28.024 28.738 0.059 0.000 0.907 21 Q HN 0.363 nan 8.270 nan 0.000 0.433 22 L N 0.790 121.980 121.223 -0.055 0.000 2.209 22 L HA 0.008 4.348 4.340 0.000 0.000 0.207 22 L C 1.870 178.623 176.870 -0.194 0.000 1.094 22 L CA 1.218 56.023 54.840 -0.057 0.000 0.790 22 L CB -0.208 41.891 42.059 0.067 0.000 0.932 22 L HN 0.223 nan 8.230 nan 0.000 0.447 23 I N -4.718 115.623 120.570 -0.382 0.000 4.057 23 I HA 0.292 4.463 4.170 0.000 0.000 0.334 23 I C 1.793 177.647 176.117 -0.437 0.000 1.308 23 I CA 0.510 61.470 61.300 -0.567 0.000 1.125 23 I CB -0.267 37.120 38.000 -1.022 0.000 1.034 23 I HN 0.022 nan 8.210 nan 0.000 0.401 24 G N 1.557 109.840 108.800 -0.861 0.000 2.848 24 G HA2 0.174 4.135 3.960 0.000 0.000 0.208 24 G HA3 0.174 4.135 3.960 0.000 0.000 0.208 24 G C 0.818 175.435 174.900 -0.472 0.000 1.152 24 G CA 0.275 44.525 45.100 -1.417 0.000 0.789 24 G HN 0.514 nan 8.290 nan 0.000 0.531 25 G N -0.387 108.265 108.800 -0.246 0.000 2.370 25 G HA2 0.346 4.306 3.960 0.000 0.000 0.272 25 G HA3 0.346 4.306 3.960 0.000 0.000 0.272 25 G C 0.276 175.123 174.900 -0.089 0.000 1.208 25 G CA -0.664 44.365 45.100 -0.117 0.000 0.856 25 G HN 0.007 nan 8.290 nan 0.000 0.500 26 F N 2.117 121.853 119.950 -0.357 0.000 2.234 26 F HA -0.064 4.463 4.527 0.000 0.000 0.299 26 F C 1.996 177.686 175.800 -0.182 0.000 1.087 26 F CA 1.235 58.978 58.000 -0.428 0.000 1.340 26 F CB 0.250 39.025 39.000 -0.374 0.000 1.031 26 F HN 0.552 nan 8.300 nan 0.000 0.500 27 N N -0.525 118.126 118.700 -0.082 0.000 2.268 27 N HA -0.005 4.735 4.740 0.000 0.000 0.204 27 N C 0.450 175.924 175.510 -0.060 0.000 1.124 27 N CA 0.300 53.281 53.050 -0.115 0.000 0.838 27 N CB 0.163 38.620 38.487 -0.049 0.000 0.994 27 N HN 0.070 nan 8.380 nan 0.000 0.489 28 S N 0.402 116.098 115.700 -0.008 0.000 2.597 28 S HA 0.214 4.684 4.470 0.000 0.000 0.224 28 S C 1.740 176.429 174.600 0.149 0.000 0.955 28 S CA -0.438 57.804 58.200 0.071 0.000 0.933 28 S CB 0.255 63.510 63.200 0.091 0.000 0.788 28 S HN 0.332 nan 8.310 nan 0.000 0.488 29 L N 1.627 122.868 121.223 0.030 0.000 2.042 29 L HA -0.091 4.249 4.340 0.000 0.000 0.210 29 L C -0.918 175.806 176.870 -0.244 0.000 1.076 29 L CA 1.424 56.158 54.840 -0.177 0.000 0.749 29 L CB -1.711 40.232 42.059 -0.193 0.000 0.893 29 L HN 0.186 nan 8.230 nan 0.000 0.432 30 P HA -0.136 nan 4.420 nan 0.000 0.222 30 P C 0.771 178.044 177.300 -0.044 0.000 1.147 30 P CA 1.178 64.224 63.100 -0.089 0.000 0.790 30 P CB -0.013 31.655 31.700 -0.054 0.000 0.780 31 D N -1.938 118.486 120.400 0.039 0.000 2.277 31 D HA -0.074 4.566 4.640 0.000 0.000 0.208 31 D C 1.414 177.838 176.300 0.207 0.000 0.962 31 D CA 0.852 54.917 54.000 0.109 0.000 0.865 31 D CB -0.234 40.649 40.800 0.138 0.000 0.939 31 D HN 0.466 nan 8.370 nan 0.000 0.510 32 W N -0.399 120.900 121.300 -0.002 0.000 2.520 32 W HA 0.298 4.958 4.660 0.000 0.000 0.272 32 W C -0.478 176.063 176.519 0.037 0.000 0.984 32 W CA -0.248 57.110 57.345 0.022 0.000 1.314 32 W CB 0.165 29.654 29.460 0.047 0.000 0.945 32 W HN -0.270 nan 8.180 nan 0.000 0.596 33 L N 4.995 125.878 121.223 -0.567 0.000 2.255 33 L HA 0.254 4.594 4.340 0.000 0.000 0.289 33 L C -0.959 175.711 176.870 -0.333 0.000 1.046 33 L CA -1.462 53.083 54.840 -0.492 0.000 0.816 33 L CB 1.589 43.321 42.059 -0.544 0.000 1.197 33 L HN -0.387 nan 8.230 nan 0.000 0.427 34 P HA -0.086 nan 4.420 nan 0.000 0.247 34 P C 0.193 177.106 177.300 -0.645 0.000 1.225 34 P CA 0.797 63.564 63.100 -0.555 0.000 0.768 34 P CB 0.037 31.378 31.700 -0.599 0.000 1.020 35 Y N -0.685 119.581 120.300 -0.056 0.000 2.481 35 Y HA 0.273 4.824 4.550 0.000 0.000 0.247 35 Y C 1.099 176.972 175.900 -0.044 0.000 1.151 35 Y CA -0.515 57.562 58.100 -0.037 0.000 1.238 35 Y CB 0.396 38.843 38.460 -0.021 0.000 1.179 35 Y HN -0.172 nan 8.280 nan 0.000 0.524 36 I N 1.973 122.549 120.570 0.010 0.000 2.382 36 I HA 0.283 4.454 4.170 0.000 0.000 0.285 36 I C -2.004 174.089 176.117 -0.039 0.000 1.007 36 I CA -2.739 58.553 61.300 -0.012 0.000 1.142 36 I CB 1.454 39.424 38.000 -0.051 0.000 1.289 36 I HN -0.074 nan 8.210 nan 0.000 0.453 37 P HA -0.053 nan 4.420 nan 0.000 0.213 37 P C 0.189 177.470 177.300 -0.032 0.000 1.170 37 P CA 1.102 64.186 63.100 -0.028 0.000 0.889 37 P CB 0.374 32.063 31.700 -0.018 0.000 0.782 38 S N -3.010 112.673 115.700 -0.029 0.000 2.579 38 S HA 0.654 5.124 4.470 0.000 0.000 0.272 38 S C -0.974 173.606 174.600 -0.033 0.000 1.141 38 S CA -0.663 57.518 58.200 -0.031 0.000 0.843 38 S CB 1.785 64.969 63.200 -0.026 0.000 1.122 38 S HN -0.048 nan 8.310 nan 0.000 0.468 39 S N 0.419 116.096 115.700 -0.038 0.000 2.538 39 S HA 0.675 5.145 4.470 0.000 0.000 0.288 39 S C -1.538 173.043 174.600 -0.032 0.000 1.108 39 S CA -0.694 57.479 58.200 -0.045 0.000 0.971 39 S CB 0.927 64.077 63.200 -0.082 0.000 1.041 39 S HN 0.732 nan 8.310 nan 0.000 0.483 40 K N 3.194 123.590 120.400 -0.006 0.000 2.371 40 K HA 0.574 4.894 4.320 0.000 0.000 0.251 40 K C -1.206 175.418 176.600 0.041 0.000 0.934 40 K CA -0.661 55.618 56.287 -0.015 0.000 0.798 40 K CB 1.824 34.280 32.500 -0.074 0.000 1.204 40 K HN 0.521 nan 8.250 nan 0.000 0.427 41 L N 1.364 122.602 121.223 0.025 0.000 2.334 41 L HA 0.524 4.864 4.340 0.000 0.000 0.275 41 L C 0.076 176.985 176.870 0.065 0.000 1.036 41 L CA -0.470 54.420 54.840 0.084 0.000 0.807 41 L CB 1.922 44.020 42.059 0.065 0.000 1.231 41 L HN 0.631 nan 8.230 nan 0.000 0.438 42 T N -0.251 114.387 114.554 0.140 0.000 2.887 42 T HA 0.252 4.603 4.350 0.000 0.000 0.292 42 T C -0.594 174.168 174.700 0.103 0.000 1.087 42 T CA -0.601 61.566 62.100 0.111 0.000 1.009 42 T CB 1.573 70.577 68.868 0.226 0.000 1.203 42 T HN 0.671 nan 8.240 nan 0.000 0.518 43 E N 0.467 120.710 120.200 0.072 0.000 2.297 43 E HA -0.229 4.122 4.350 0.000 0.000 0.228 43 E C 0.709 177.328 176.600 0.032 0.000 1.213 43 E CA 0.521 56.953 56.400 0.053 0.000 0.712 43 E CB -1.650 28.090 29.700 0.068 0.000 1.202 43 E HN 1.211 nan 8.360 nan 0.000 0.376 44 G N -1.131 107.681 108.800 0.020 0.000 2.233 44 G HA2 -0.202 3.758 3.960 0.000 0.000 0.270 44 G HA3 -0.202 3.758 3.960 0.000 0.000 0.270 44 G C 0.862 175.759 174.900 -0.006 0.000 1.011 44 G CA 1.048 46.149 45.100 0.002 0.000 0.762 44 G HN 1.500 nan 8.290 nan 0.000 0.511 45 G N -1.817 106.995 108.800 0.021 0.000 2.184 45 G HA2 -0.211 3.749 3.960 0.000 0.000 0.206 45 G HA3 -0.211 3.749 3.960 0.000 0.000 0.206 45 G C 0.867 175.784 174.900 0.029 0.000 0.995 45 G CA 0.922 46.035 45.100 0.023 0.000 0.651 45 G HN 0.856 nan 8.290 nan 0.000 0.511 46 R N -0.775 119.747 120.500 0.035 0.000 2.254 46 R HA 0.402 4.743 4.340 0.000 0.000 0.195 46 R C 0.433 176.820 176.300 0.145 0.000 0.957 46 R CA 0.914 57.015 56.100 0.001 0.000 1.024 46 R CB 0.639 30.939 30.300 -0.001 0.000 0.952 46 R HN 0.301 nan 8.270 nan 0.000 0.484 47 V N 2.148 122.210 119.914 0.247 0.000 2.588 47 V HA 0.320 4.440 4.120 0.000 0.000 0.304 47 V C -0.633 175.655 176.094 0.324 0.000 1.042 47 V CA -1.028 61.464 62.300 0.319 0.000 0.877 47 V CB 1.862 33.806 31.823 0.201 0.000 0.996 47 V HN 0.223 nan 8.190 nan 0.000 0.425 48 R N 2.166 122.794 120.500 0.213 0.000 2.514 48 R HA 0.711 5.051 4.340 0.000 0.000 0.301 48 R C -1.371 174.906 176.300 -0.037 0.000 0.962 48 R CA -0.773 55.331 56.100 0.008 0.000 0.882 48 R CB 1.416 31.428 30.300 -0.479 0.000 1.143 48 R HN 0.720 nan 8.270 nan 0.000 0.452 49 H N 3.371 122.403 119.070 -0.063 0.000 2.623 49 H HA 0.313 4.869 4.556 0.000 0.000 0.299 49 H C -0.579 174.709 175.328 -0.066 0.000 1.052 49 H CA -0.538 55.482 56.048 -0.045 0.000 1.231 49 H CB 1.077 30.823 29.762 -0.026 0.000 1.389 49 H HN 0.356 nan 8.280 nan 0.000 0.469 50 L N 1.993 123.219 121.223 0.005 0.000 2.276 50 L HA 0.457 4.797 4.340 0.000 0.000 0.286 50 L C 0.532 177.399 176.870 -0.005 0.000 1.061 50 L CA -1.045 53.785 54.840 -0.016 0.000 0.807 50 L CB 1.138 43.180 42.059 -0.029 0.000 1.177 50 L HN 0.619 nan 8.230 nan 0.000 0.429 51 A N 3.744 126.562 122.820 -0.004 0.000 2.922 51 A HA 0.086 4.406 4.320 0.000 0.000 0.298 51 A C 0.395 177.972 177.584 -0.012 0.000 1.588 51 A CA -0.396 51.636 52.037 -0.008 0.000 1.288 51 A CB -0.573 18.422 19.000 -0.008 0.000 1.130 51 A HN 0.794 nan 8.150 nan 0.000 0.557 52 N N 3.516 122.203 118.700 -0.022 0.000 2.357 52 N HA -0.009 4.731 4.740 0.000 0.000 0.257 52 N C -1.995 173.506 175.510 -0.014 0.000 1.250 52 N CA -0.826 52.212 53.050 -0.020 0.000 0.862 52 N CB 0.963 39.416 38.487 -0.057 0.000 1.066 52 N HN 0.314 nan 8.380 nan 0.000 0.468 53 P HA 0.104 nan 4.420 nan 0.000 0.262 53 P C -0.906 176.392 177.300 -0.005 0.000 1.647 53 P CA 0.453 63.556 63.100 0.004 0.000 0.865 53 P CB -0.027 31.688 31.700 0.025 0.000 1.834 54 D N -1.069 119.320 120.400 -0.018 0.000 2.682 54 D HA 0.119 4.760 4.640 0.000 0.000 0.291 54 D C 1.400 177.681 176.300 -0.031 0.000 1.585 54 D CA 0.487 54.472 54.000 -0.025 0.000 0.845 54 D CB 0.736 41.516 40.800 -0.033 0.000 1.323 54 D HN 0.250 nan 8.370 nan 0.000 0.438 55 G N 1.936 110.719 108.800 -0.029 0.000 2.383 55 G HA2 -0.281 3.680 3.960 0.000 0.000 0.229 55 G HA3 -0.281 3.680 3.960 0.000 0.000 0.229 55 G C 0.260 175.136 174.900 -0.039 0.000 1.089 55 G CA 0.475 45.558 45.100 -0.029 0.000 0.640 55 G HN 0.425 nan 8.290 nan 0.000 0.510 56 D N 1.026 121.392 120.400 -0.056 0.000 2.371 56 D HA 0.502 5.142 4.640 0.000 0.000 0.242 56 D C 0.045 176.296 176.300 -0.081 0.000 1.218 56 D CA 0.908 54.861 54.000 -0.079 0.000 0.945 56 D CB 0.812 41.543 40.800 -0.114 0.000 1.137 56 D HN 0.277 nan 8.370 nan 0.000 0.464 57 T N -0.463 114.031 114.554 -0.099 0.000 2.896 57 T HA 0.557 4.907 4.350 0.000 0.000 0.297 57 T C -0.241 174.376 174.700 -0.139 0.000 1.108 57 T CA -0.678 61.370 62.100 -0.086 0.000 1.004 57 T CB 1.310 70.159 68.868 -0.032 0.000 1.159 57 T HN 0.332 nan 8.240 nan 0.000 0.499 58 I N 1.961 122.461 120.570 -0.116 0.000 2.439 58 I HA 0.457 4.627 4.170 0.000 0.000 0.285 58 I C -0.871 175.186 176.117 -0.099 0.000 1.021 58 I CA -0.596 60.627 61.300 -0.129 0.000 1.091 58 I CB 1.410 39.350 38.000 -0.099 0.000 1.242 58 I HN 0.413 nan 8.210 nan 0.000 0.439 59 I N 6.349 126.850 120.570 -0.115 0.000 2.354 59 I HA 0.395 4.565 4.170 0.000 0.000 0.292 59 I C -0.227 175.880 176.117 -0.018 0.000 0.989 59 I CA -0.314 60.874 61.300 -0.187 0.000 1.188 59 I CB 1.266 39.101 38.000 -0.274 0.000 1.342 59 I HN 0.584 nan 8.210 nan 0.000 0.457 60 E N 5.540 125.768 120.200 0.047 0.000 2.343 60 E HA 0.540 4.890 4.350 0.000 0.000 0.270 60 E C -0.968 175.874 176.600 0.404 0.000 0.895 60 E CA -1.124 55.440 56.400 0.273 0.000 0.767 60 E CB 2.986 32.905 29.700 0.364 0.000 1.248 60 E HN 0.415 nan 8.360 nan 0.000 0.440 61 R N 1.996 122.768 120.500 0.453 0.000 2.445 61 R HA 0.327 4.668 4.340 0.000 0.000 0.308 61 R C -1.138 175.337 176.300 0.291 0.000 0.961 61 R CA -0.821 55.486 56.100 0.345 0.000 0.862 61 R CB 0.777 31.205 30.300 0.213 0.000 1.144 61 R HN 0.425 nan 8.270 nan 0.000 0.447 62 L N 4.251 125.395 121.223 -0.132 0.000 2.418 62 L HA 0.134 4.474 4.340 0.000 0.000 0.274 62 L C 0.422 177.259 176.870 -0.055 0.000 1.135 62 L CA 0.759 55.328 54.840 -0.452 0.000 0.870 62 L CB 0.939 42.417 42.059 -0.969 0.000 1.154 62 L HN 0.801 nan 8.230 nan 0.000 0.462 63 E N 3.848 124.110 120.200 0.103 0.000 2.162 63 E HA 0.216 4.566 4.350 0.000 0.000 0.193 63 E C -0.375 176.300 176.600 0.125 0.000 0.953 63 E CA 0.636 57.109 56.400 0.122 0.000 0.849 63 E CB 0.468 30.262 29.700 0.157 0.000 0.810 63 E HN 0.453 nan 8.360 nan 0.000 0.470 64 V N 0.655 120.684 119.914 0.192 0.000 3.012 64 V HA 0.441 4.562 4.120 0.000 0.000 0.307 64 V C -1.420 174.845 176.094 0.285 0.000 1.166 64 V CA -0.972 61.457 62.300 0.216 0.000 0.974 64 V CB 2.642 34.627 31.823 0.271 0.000 1.040 64 V HN 0.115 nan 8.190 nan 0.000 0.428 65 F N 3.561 123.512 119.950 0.002 0.000 2.588 65 F HA 0.674 5.201 4.527 0.000 0.000 0.318 65 F C -1.051 174.620 175.800 -0.214 0.000 1.155 65 F CA -0.303 57.669 58.000 -0.048 0.000 0.967 65 F CB 1.853 40.847 39.000 -0.010 0.000 1.236 65 F HN 0.505 nan 8.300 nan 0.000 0.455 66 N N 5.093 123.158 118.700 -1.058 0.000 2.480 66 N HA 0.152 4.892 4.740 0.000 0.000 0.289 66 N C -0.182 174.705 175.510 -1.038 0.000 1.073 66 N CA -0.199 52.330 53.050 -0.868 0.000 0.885 66 N CB 1.835 39.753 38.487 -0.947 0.000 1.421 66 N HN 0.910 nan 8.380 nan 0.000 0.503 67 D N 2.601 122.653 120.400 -0.580 0.000 2.077 67 D HA -0.067 4.574 4.640 0.000 0.000 0.196 67 D C 1.293 177.299 176.300 -0.490 0.000 0.986 67 D CA 1.575 55.379 54.000 -0.326 0.000 0.829 67 D CB 0.535 41.431 40.800 0.159 0.000 0.983 67 D HN 0.375 nan 8.370 nan 0.000 0.453 68 K N 0.520 120.735 120.400 -0.309 0.000 2.147 68 K HA -0.078 4.242 4.320 0.000 0.000 0.205 68 K C 1.827 178.214 176.600 -0.355 0.000 1.049 68 K CA 0.870 56.992 56.287 -0.274 0.000 0.936 68 K CB -0.321 32.091 32.500 -0.146 0.000 0.722 68 K HN 0.448 nan 8.250 nan 0.000 0.446 69 E N 0.841 120.809 120.200 -0.387 0.000 2.502 69 E HA 0.038 4.389 4.350 0.000 0.000 0.194 69 E C -0.695 175.645 176.600 -0.434 0.000 1.062 69 E CA -0.236 56.001 56.400 -0.272 0.000 0.867 69 E CB -0.059 29.619 29.700 -0.038 0.000 0.888 69 E HN 0.167 nan 8.360 nan 0.000 0.510 70 R N 0.445 120.362 120.500 -0.971 0.000 2.939 70 R HA -0.234 4.107 4.340 0.000 0.000 0.255 70 R C -1.107 174.467 176.300 -1.209 0.000 0.882 70 R CA 0.719 55.744 56.100 -1.792 0.000 0.658 70 R CB -2.210 27.392 30.300 -1.163 0.000 1.447 70 R HN 0.307 nan 8.270 nan 0.000 0.506 71 Y N -0.913 118.717 120.300 -1.118 0.000 2.702 71 Y HA 0.637 5.188 4.550 0.000 0.000 0.336 71 Y C -1.539 174.441 175.900 0.133 0.000 1.203 71 Y CA -1.986 55.958 58.100 -0.260 0.000 1.072 71 Y CB 1.088 39.415 38.460 -0.221 0.000 1.327 71 Y HN 0.229 nan 8.280 nan 0.000 0.456 72 Y N -0.946 119.627 120.300 0.454 0.000 2.480 72 Y HA 0.787 5.337 4.550 0.000 0.000 0.329 72 Y C -1.805 174.376 175.900 0.469 0.000 1.127 72 Y CA -1.357 56.990 58.100 0.411 0.000 1.037 72 Y CB 1.519 40.273 38.460 0.489 0.000 1.320 72 Y HN 0.783 nan 8.280 nan 0.000 0.446 73 T N 4.914 119.829 114.554 0.602 0.000 2.859 73 T HA 0.656 5.006 4.350 0.000 0.000 0.281 73 T C -1.331 173.691 174.700 0.536 0.000 1.005 73 T CA -0.550 61.800 62.100 0.416 0.000 1.025 73 T CB 0.926 69.938 68.868 0.241 0.000 0.977 73 T HN 0.722 nan 8.240 nan 0.000 0.458 74 Y N -0.710 119.826 120.300 0.393 0.000 2.625 74 Y HA 0.798 5.348 4.550 0.000 0.000 0.338 74 Y C -0.443 175.686 175.900 0.381 0.000 1.123 74 Y CA -1.367 56.989 58.100 0.426 0.000 1.046 74 Y CB 1.079 39.977 38.460 0.729 0.000 1.299 74 Y HN 0.674 nan 8.280 nan 0.000 0.464 75 S N 1.606 117.619 115.700 0.521 0.000 2.634 75 S HA 0.779 5.249 4.470 0.000 0.000 0.296 75 S C -1.040 173.876 174.600 0.527 0.000 1.104 75 S CA -0.784 57.669 58.200 0.422 0.000 0.920 75 S CB 1.684 65.042 63.200 0.264 0.000 1.111 75 S HN 0.787 nan 8.310 nan 0.000 0.493 79 A N 3.519 126.274 122.820 -0.108 0.000 2.609 79 A HA 0.769 5.089 4.320 0.000 0.000 0.291 79 A C -2.320 175.076 177.584 -0.313 0.000 1.096 79 A CA -0.752 51.112 52.037 -0.287 0.000 0.684 79 A CB 1.478 20.241 19.000 -0.395 0.000 1.282 79 A HN 0.419 nan 8.150 nan 0.000 0.412 80 P HA 0.191 nan 4.420 nan 0.000 0.249 80 P C -0.269 176.902 177.300 -0.216 0.000 1.229 80 P CA 0.137 63.052 63.100 -0.308 0.000 0.788 80 P CB -0.187 31.340 31.700 -0.288 0.000 1.072 81 F N 3.154 123.072 119.950 -0.053 0.000 2.553 81 F HA 0.145 4.672 4.527 0.000 0.000 0.356 81 F C -0.961 174.829 175.800 -0.017 0.000 1.142 81 F CA -2.575 55.394 58.000 -0.051 0.000 1.322 81 F CB -0.763 38.263 39.000 0.043 0.000 1.126 81 F HN -0.044 nan 8.300 nan 0.000 0.599 82 P HA 0.169 nan 4.420 nan 0.000 0.220 82 P C -0.809 176.565 177.300 0.123 0.000 1.778 82 P CA 0.265 63.428 63.100 0.104 0.000 0.912 82 P CB -0.060 31.668 31.700 0.047 0.000 1.861 83 V N -3.417 116.597 119.914 0.167 0.000 3.181 83 V HA 0.829 4.949 4.120 0.000 0.000 0.307 83 V C -0.681 175.519 176.094 0.176 0.000 1.310 83 V CA -0.746 61.656 62.300 0.170 0.000 1.067 83 V CB 1.865 33.789 31.823 0.168 0.000 1.081 83 V HN 0.033 nan 8.190 nan 0.000 0.453 84 T N 0.057 114.724 114.554 0.188 0.000 2.816 84 T HA 0.549 4.899 4.350 0.000 0.000 0.299 84 T C -0.313 174.499 174.700 0.185 0.000 1.230 84 T CA -0.032 62.169 62.100 0.168 0.000 1.007 84 T CB 1.312 70.249 68.868 0.116 0.000 1.289 84 T HN 1.213 nan 8.240 nan 0.000 0.508 85 N N -0.357 118.438 118.700 0.159 0.000 2.725 85 N HA -0.198 4.543 4.740 0.000 0.000 0.249 85 N C -0.935 174.667 175.510 0.154 0.000 1.103 85 N CA 0.475 53.601 53.050 0.127 0.000 0.707 85 N CB -1.482 37.048 38.487 0.072 0.000 1.043 85 N HN 0.621 nan 8.380 nan 0.000 0.553 86 Y N 0.798 121.156 120.300 0.095 0.000 2.465 86 Y HA 0.389 4.939 4.550 0.000 0.000 0.331 86 Y C -0.208 175.720 175.900 0.046 0.000 1.102 86 Y CA -0.258 57.892 58.100 0.083 0.000 1.358 86 Y CB 0.412 38.911 38.460 0.066 0.000 1.213 86 Y HN 0.195 nan 8.280 nan 0.000 0.525 87 L N 6.159 127.085 121.223 -0.496 0.000 2.476 87 L HA 0.507 4.847 4.340 0.000 0.000 0.269 87 L C -1.256 175.230 176.870 -0.641 0.000 0.965 87 L CA -0.144 54.463 54.840 -0.388 0.000 0.845 87 L CB 1.936 43.887 42.059 -0.179 0.000 1.259 87 L HN 0.577 nan 8.230 nan 0.000 0.403 88 S N 2.643 117.922 115.700 -0.702 0.000 2.536 88 S HA 0.851 5.321 4.470 0.000 0.000 0.287 88 S C -0.947 173.438 174.600 -0.358 0.000 1.101 88 S CA -0.203 57.652 58.200 -0.574 0.000 0.950 88 S CB 1.555 64.425 63.200 -0.550 0.000 1.056 88 S HN 0.821 nan 8.310 nan 0.000 0.481 89 T N 3.598 118.095 114.554 -0.094 0.000 2.893 89 T HA 0.667 5.018 4.350 0.000 0.000 0.293 89 T C -1.203 173.493 174.700 -0.007 0.000 1.027 89 T CA -0.669 61.422 62.100 -0.014 0.000 0.988 89 T CB 0.927 69.767 68.868 -0.046 0.000 1.043 89 T HN 0.660 nan 8.240 nan 0.000 0.461 90 I N 4.189 124.666 120.570 -0.156 0.000 2.439 90 I HA 0.544 4.714 4.170 0.000 0.000 0.285 90 I C -0.808 175.242 176.117 -0.112 0.000 1.021 90 I CA -0.492 60.643 61.300 -0.276 0.000 1.091 90 I CB 1.512 39.106 38.000 -0.678 0.000 1.242 90 I HN 0.785 nan 8.210 nan 0.000 0.439 91 Q N 5.977 125.746 119.800 -0.051 0.000 2.394 91 Q HA 0.580 4.920 4.340 0.000 0.000 0.273 91 Q C -1.988 173.996 176.000 -0.026 0.000 1.089 91 Q CA -0.806 54.992 55.803 -0.007 0.000 0.812 91 Q CB 2.688 31.387 28.738 -0.064 0.000 1.353 91 Q HN 0.525 nan 8.270 nan 0.000 0.438 92 V N 4.018 123.909 119.914 -0.037 0.000 2.275 92 V HA 0.325 4.446 4.120 0.000 0.000 0.272 92 V C -0.417 175.624 176.094 -0.090 0.000 1.028 92 V CA -0.530 61.743 62.300 -0.046 0.000 0.810 92 V CB 0.813 32.650 31.823 0.023 0.000 1.043 92 V HN 0.717 nan 8.190 nan 0.000 0.453 93 K N 2.200 122.556 120.400 -0.073 0.000 2.179 93 K HA 0.497 4.818 4.320 0.000 0.000 0.238 93 K C -0.031 176.530 176.600 -0.065 0.000 1.033 93 K CA -0.904 55.339 56.287 -0.074 0.000 0.926 93 K CB 1.003 33.466 32.500 -0.061 0.000 1.151 93 K HN 0.444 nan 8.250 nan 0.000 0.492 94 E N 0.470 120.635 120.200 -0.058 0.000 2.384 94 E HA 0.094 4.444 4.350 0.000 0.000 0.266 94 E C -0.021 176.559 176.600 -0.033 0.000 1.012 94 E CA 0.356 56.728 56.400 -0.046 0.000 0.901 94 E CB 0.630 30.306 29.700 -0.040 0.000 0.967 94 E HN 0.592 nan 8.360 nan 0.000 0.435 95 G N 1.446 110.230 108.800 -0.027 0.000 2.510 95 G HA2 0.124 4.084 3.960 0.000 0.000 0.280 95 G HA3 0.124 4.084 3.960 0.000 0.000 0.280 95 G C 0.776 175.676 174.900 -0.001 0.000 1.386 95 G CA 0.204 45.297 45.100 -0.011 0.000 1.047 95 G HN 0.646 nan 8.290 nan 0.000 0.527 96 T N -2.481 112.080 114.554 0.011 0.000 3.023 96 T HA 0.170 4.520 4.350 0.000 0.000 0.266 96 T C 0.489 175.199 174.700 0.017 0.000 1.093 96 T CA 0.801 62.907 62.100 0.011 0.000 1.129 96 T CB 0.106 68.981 68.868 0.012 0.000 0.899 96 T HN 0.319 nan 8.240 nan 0.000 0.491 97 E N 1.057 121.275 120.200 0.029 0.000 2.378 97 E HA 0.408 4.758 4.350 0.000 0.000 0.265 97 E C 0.901 177.518 176.600 0.028 0.000 0.932 97 E CA -0.208 56.214 56.400 0.036 0.000 0.795 97 E CB 1.756 31.495 29.700 0.066 0.000 1.296 97 E HN 0.233 nan 8.360 nan 0.000 0.438 98 S N 0.381 116.095 115.700 0.023 0.000 2.474 98 S HA -0.142 4.328 4.470 0.000 0.000 0.235 98 S C 0.830 175.433 174.600 0.005 0.000 0.997 98 S CA 1.079 59.285 58.200 0.009 0.000 0.949 98 S CB -0.284 62.920 63.200 0.007 0.000 0.766 98 S HN 0.513 nan 8.310 nan 0.000 0.517 99 N N 0.624 119.340 118.700 0.027 0.000 2.273 99 N HA 0.162 4.902 4.740 0.000 0.000 0.231 99 N C -0.571 174.949 175.510 0.016 0.000 1.134 99 N CA -0.170 52.880 53.050 0.001 0.000 0.856 99 N CB 0.216 38.709 38.487 0.010 0.000 1.068 99 N HN 0.203 nan 8.380 nan 0.000 0.510 100 T N 0.142 114.719 114.554 0.037 0.000 2.906 100 T HA 0.637 4.988 4.350 0.000 0.000 0.295 100 T C -0.684 174.004 174.700 -0.020 0.000 1.075 100 T CA -0.565 61.566 62.100 0.052 0.000 1.005 100 T CB 1.985 70.915 68.868 0.103 0.000 1.136 100 T HN 0.332 nan 8.240 nan 0.000 0.498 101 S N 0.979 116.651 115.700 -0.046 0.000 2.618 101 S HA 0.808 5.278 4.470 0.000 0.000 0.277 101 S C -1.755 172.815 174.600 -0.050 0.000 1.138 101 S CA -0.917 57.242 58.200 -0.070 0.000 0.844 101 S CB 1.641 64.765 63.200 -0.128 0.000 1.127 101 S HN 0.571 nan 8.310 nan 0.000 0.474 102 L N 2.194 123.390 121.223 -0.044 0.000 2.342 102 L HA 0.686 5.026 4.340 0.000 0.000 0.276 102 L C -1.314 175.540 176.870 -0.028 0.000 0.997 102 L CA -0.471 54.355 54.840 -0.022 0.000 0.838 102 L CB 1.433 43.485 42.059 -0.012 0.000 1.224 102 L HN 0.692 nan 8.230 nan 0.000 0.416 103 V N 4.302 124.205 119.914 -0.018 0.000 2.509 103 V HA 0.452 4.573 4.120 0.000 0.000 0.284 103 V C 0.092 176.206 176.094 0.034 0.000 1.047 103 V CA -0.578 61.712 62.300 -0.017 0.000 0.952 103 V CB 1.458 33.253 31.823 -0.047 0.000 0.988 103 V HN 0.708 nan 8.190 nan 0.000 0.469 104 E N 3.137 123.352 120.200 0.025 0.000 2.176 104 E HA 0.277 4.627 4.350 0.000 0.000 0.267 104 E C -1.813 174.854 176.600 0.111 0.000 0.893 104 E CA -0.647 55.791 56.400 0.064 0.000 0.761 104 E CB 1.727 31.436 29.700 0.014 0.000 1.133 104 E HN 0.663 nan 8.360 nan 0.000 0.409 105 W N 3.953 125.199 121.300 -0.090 0.000 2.453 105 W HA 0.347 5.007 4.660 0.000 0.000 0.310 105 W C -1.108 175.206 176.519 -0.342 0.000 1.000 105 W CA -0.845 56.351 57.345 -0.248 0.000 1.367 105 W CB 0.831 30.131 29.460 -0.266 0.000 1.269 105 W HN 0.291 nan 8.180 nan 0.000 0.418 106 S N 1.924 117.635 115.700 0.018 0.000 2.767 106 S HA 0.985 5.455 4.470 0.000 0.000 0.300 106 S C -0.163 174.417 174.600 -0.034 0.000 1.123 106 S CA -0.676 57.520 58.200 -0.007 0.000 0.992 106 S CB 2.000 65.191 63.200 -0.015 0.000 1.138 106 S HN 0.603 nan 8.310 nan 0.000 0.550 107 G N 0.936 109.764 108.800 0.048 0.000 2.657 107 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 107 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 107 G C -0.945 173.782 174.900 -0.289 0.000 1.457 107 G CA -0.584 44.473 45.100 -0.071 0.000 0.982 107 G HN 0.783 nan 8.290 nan 0.000 0.583 108 T N -0.738 113.556 114.554 -0.433 0.000 2.888 108 T HA 0.917 5.267 4.350 0.000 0.000 0.284 108 T C -0.434 173.892 174.700 -0.623 0.000 1.017 108 T CA -0.840 60.883 62.100 -0.628 0.000 1.022 108 T CB 1.560 70.273 68.868 -0.259 0.000 1.013 108 T HN 1.593 nan 8.240 nan 0.000 0.465 109 F N -2.004 117.804 119.950 -0.236 0.000 2.770 109 F HA 0.613 5.141 4.527 0.000 0.000 0.313 109 F C -0.992 174.754 175.800 -0.090 0.000 1.154 109 F CA -1.296 56.622 58.000 -0.137 0.000 0.923 109 F CB 0.957 39.894 39.000 -0.104 0.000 1.301 109 F HN 0.512 nan 8.300 nan 0.000 0.449 110 T N 2.412 117.110 114.554 0.240 0.000 2.770 110 T HA 0.475 4.825 4.350 0.000 0.000 0.297 110 T C -2.830 171.987 174.700 0.195 0.000 0.997 110 T CA -1.379 60.811 62.100 0.150 0.000 0.949 110 T CB 1.248 70.168 68.868 0.088 0.000 0.941 110 T HN 0.222 nan 8.240 nan 0.000 0.457 111 P HA 0.308 nan 4.420 nan 0.000 0.271 111 P C -1.053 176.305 177.300 0.097 0.000 1.216 111 P CA -0.332 62.858 63.100 0.150 0.000 0.771 111 P CB 0.624 32.404 31.700 0.133 0.000 0.864 112 V N 3.453 123.417 119.914 0.084 0.000 2.668 112 V HA 0.241 4.362 4.120 0.000 0.000 0.304 112 V C 0.545 176.667 176.094 0.047 0.000 1.071 112 V CA -0.624 61.713 62.300 0.062 0.000 0.894 112 V CB 1.420 33.282 31.823 0.065 0.000 1.008 112 V HN 0.856 nan 8.190 nan 0.000 0.425 113 E N 2.611 122.832 120.200 0.034 0.000 3.170 113 E HA -0.244 4.106 4.350 0.000 0.000 0.284 113 E C -0.527 176.084 176.600 0.018 0.000 0.967 113 E CA 1.317 57.730 56.400 0.023 0.000 0.919 113 E CB -2.031 27.681 29.700 0.019 0.000 1.469 113 E HN 1.378 nan 8.360 nan 0.000 0.444 114 V N -2.766 117.163 119.914 0.024 0.000 3.147 114 V HA 0.710 4.830 4.120 0.000 0.000 0.299 114 V C 0.383 176.494 176.094 0.029 0.000 1.302 114 V CA -0.512 61.799 62.300 0.017 0.000 1.015 114 V CB 1.635 33.463 31.823 0.008 0.000 1.086 114 V HN 0.532 nan 8.190 nan 0.000 0.437 115 S N 0.452 116.165 115.700 0.022 0.000 2.617 115 S HA 0.253 4.723 4.470 0.000 0.000 0.259 115 S C 0.543 175.173 174.600 0.051 0.000 1.301 115 S CA 0.765 58.983 58.200 0.030 0.000 0.984 115 S CB 0.841 64.052 63.200 0.018 0.000 0.954 115 S HN 0.853 nan 8.310 nan 0.000 0.572 116 D N 0.729 121.162 120.400 0.055 0.000 2.144 116 D HA -0.001 4.639 4.640 0.000 0.000 0.200 116 D C 1.875 178.229 176.300 0.089 0.000 0.978 116 D CA 1.416 55.466 54.000 0.084 0.000 0.833 116 D CB -0.260 40.571 40.800 0.052 0.000 0.961 116 D HN 0.709 nan 8.370 nan 0.000 0.470 117 E N 0.517 120.746 120.200 0.050 0.000 2.106 117 E HA -0.121 4.229 4.350 0.000 0.000 0.192 117 E C 1.876 178.492 176.600 0.027 0.000 0.984 117 E CA 0.835 57.257 56.400 0.036 0.000 0.806 117 E CB -0.084 29.625 29.700 0.015 0.000 0.750 117 E HN 0.406 nan 8.360 nan 0.000 0.458 118 E N 0.125 120.335 120.200 0.016 0.000 2.107 118 E HA -0.077 4.274 4.350 0.000 0.000 0.191 118 E C 1.970 178.549 176.600 -0.035 0.000 0.982 118 E CA 0.889 57.280 56.400 -0.015 0.000 0.809 118 E CB -0.079 29.609 29.700 -0.020 0.000 0.756 118 E HN 0.268 nan 8.360 nan 0.000 0.459 119 A N 0.977 123.805 122.820 0.013 0.000 1.930 119 A HA -0.076 4.244 4.320 0.000 0.000 0.215 119 A C 2.128 179.753 177.584 0.069 0.000 1.176 119 A CA 0.663 52.697 52.037 -0.006 0.000 0.632 119 A CB -0.361 18.685 19.000 0.077 0.000 0.819 119 A HN 0.113 nan 8.150 nan 0.000 0.445 120 I N -0.062 120.624 120.570 0.192 0.000 2.252 120 I HA -0.233 3.937 4.170 0.000 0.000 0.245 120 I C 2.262 178.451 176.117 0.120 0.000 1.102 120 I CA 0.973 62.428 61.300 0.259 0.000 1.385 120 I CB -0.307 37.803 38.000 0.184 0.000 1.064 120 I HN 0.340 nan 8.210 nan 0.000 0.414 121 N N 0.702 119.420 118.700 0.029 0.000 2.142 121 N HA -0.164 4.576 4.740 0.000 0.000 0.186 121 N C 1.842 177.289 175.510 -0.105 0.000 1.023 121 N CA 1.137 54.180 53.050 -0.011 0.000 0.852 121 N CB -0.228 38.239 38.487 -0.033 0.000 0.998 121 N HN 0.184 nan 8.380 nan 0.000 0.424 122 L N 0.508 121.595 121.223 -0.226 0.000 1.955 122 L HA -0.101 4.239 4.340 0.000 0.000 0.213 122 L C 1.841 178.311 176.870 -0.667 0.000 1.072 122 L CA 1.757 56.312 54.840 -0.475 0.000 0.755 122 L CB -1.114 40.542 42.059 -0.671 0.000 0.888 122 L HN -0.006 nan 8.230 nan 0.000 0.432 123 F N -1.012 118.616 119.950 -0.536 0.000 2.293 123 F HA -0.134 4.393 4.527 0.000 0.000 0.300 123 F C 2.586 177.829 175.800 -0.930 0.000 1.086 123 F CA 1.539 59.011 58.000 -0.879 0.000 1.375 123 F CB -0.832 37.611 39.000 -0.928 0.000 1.045 123 F HN 0.380 nan 8.300 nan 0.000 0.516 124 H N -0.237 118.634 119.070 -0.332 0.000 2.389 124 H HA -0.017 4.539 4.556 0.000 0.000 0.299 124 H C 2.440 177.665 175.328 -0.172 0.000 1.081 124 H CA 1.575 57.520 56.048 -0.172 0.000 1.345 124 H CB -0.593 29.152 29.762 -0.028 0.000 1.393 124 H HN 0.175 nan 8.280 nan 0.000 0.520 125 G N 0.452 109.100 108.800 -0.254 0.000 2.402 125 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 125 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 125 G C 1.767 176.471 174.900 -0.326 0.000 1.162 125 G CA 0.959 45.907 45.100 -0.252 0.000 0.777 125 G HN 0.463 nan 8.290 nan 0.000 0.539 126 I N -0.366 119.939 120.570 -0.443 0.000 2.202 126 I HA -0.155 4.015 4.170 0.000 0.000 0.242 126 I C 2.495 178.426 176.117 -0.309 0.000 1.091 126 I CA 0.857 61.901 61.300 -0.425 0.000 1.368 126 I CB -0.297 37.398 38.000 -0.508 0.000 1.058 126 I HN 0.081 nan 8.210 nan 0.000 0.410 127 Y N 0.425 120.395 120.300 -0.549 0.000 2.114 127 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 127 Y C 3.080 178.914 175.900 -0.109 0.000 1.143 127 Y CA 1.154 58.877 58.100 -0.627 0.000 1.135 127 Y CB -1.447 36.664 38.460 -0.581 0.000 0.980 127 Y HN 0.120 nan 8.280 nan 0.000 0.499 128 S N -0.168 115.493 115.700 -0.066 0.000 2.370 128 S HA -0.188 4.282 4.470 0.000 0.000 0.226 128 S C 1.778 176.442 174.600 0.107 0.000 1.033 128 S CA 1.711 59.895 58.200 -0.026 0.000 1.011 128 S CB -0.397 62.657 63.200 -0.243 0.000 0.852 128 S HN 0.430 nan 8.310 nan 0.000 0.457 129 D N 0.520 120.956 120.400 0.060 0.000 2.144 129 D HA -0.036 4.604 4.640 0.000 0.000 0.199 129 D C 2.098 178.612 176.300 0.356 0.000 0.984 129 D CA 1.232 55.327 54.000 0.157 0.000 0.834 129 D CB -0.910 39.892 40.800 0.004 0.000 0.955 129 D HN 0.557 nan 8.370 nan 0.000 0.465 130 G N 1.000 110.050 108.800 0.416 0.000 2.421 130 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 130 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 130 G C 1.791 177.105 174.900 0.690 0.000 1.171 130 G CA 0.259 45.739 45.100 0.634 0.000 0.775 130 G HN 0.251 nan 8.290 nan 0.000 0.543 131 L N -0.178 121.412 121.223 0.612 0.000 2.217 131 L HA 0.070 4.411 4.340 0.000 0.000 0.211 131 L C 2.782 179.852 176.870 0.335 0.000 1.107 131 L CA 0.619 55.746 54.840 0.477 0.000 0.783 131 L CB -0.296 41.990 42.059 0.379 0.000 0.919 131 L HN 0.075 nan 8.230 nan 0.000 0.442 132 K N 1.089 121.663 120.400 0.290 0.000 2.097 132 K HA -0.079 4.241 4.320 0.000 0.000 0.205 132 K C 2.071 178.809 176.600 0.230 0.000 1.050 132 K CA 1.438 57.857 56.287 0.220 0.000 0.938 132 K CB -0.044 32.565 32.500 0.182 0.000 0.718 132 K HN 0.240 nan 8.250 nan 0.000 0.442 133 A N 1.141 124.125 122.820 0.275 0.000 1.930 133 A HA -0.142 4.178 4.320 0.000 0.000 0.217 133 A C 2.128 179.882 177.584 0.284 0.000 1.175 133 A CA 1.217 53.395 52.037 0.235 0.000 0.627 133 A CB -0.479 18.642 19.000 0.202 0.000 0.815 133 A HN 0.310 nan 8.150 nan 0.000 0.443 134 L N -0.249 121.210 121.223 0.394 0.000 2.093 134 L HA -0.147 4.193 4.340 0.000 0.000 0.208 134 L C 2.436 179.488 176.870 0.304 0.000 1.085 134 L CA 2.501 57.577 54.840 0.394 0.000 0.755 134 L CB -0.657 41.620 42.059 0.364 0.000 0.904 134 L HN 0.590 nan 8.230 nan 0.000 0.435 135 Q N -1.132 118.817 119.800 0.248 0.000 2.084 135 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 135 Q C 2.280 178.415 176.000 0.225 0.000 0.978 135 Q CA 1.829 57.759 55.803 0.212 0.000 0.844 135 Q CB -0.029 28.811 28.738 0.169 0.000 0.898 135 Q HN 0.565 nan 8.270 nan 0.000 0.426 136 Q N -0.042 119.876 119.800 0.197 0.000 2.050 136 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 136 Q C 1.820 177.916 176.000 0.159 0.000 0.980 136 Q CA 1.939 57.837 55.803 0.159 0.000 0.840 136 Q CB -0.363 28.453 28.738 0.130 0.000 0.898 136 Q HN 0.490 nan 8.270 nan 0.000 0.424 137 A N -1.220 121.706 122.820 0.176 0.000 2.015 137 A HA -0.117 4.203 4.320 0.000 0.000 0.219 137 A C 1.781 179.406 177.584 0.068 0.000 1.163 137 A CA 1.023 53.129 52.037 0.115 0.000 0.646 137 A CB -0.612 18.464 19.000 0.127 0.000 0.806 137 A HN 0.448 nan 8.150 nan 0.000 0.448 138 F N -0.034 119.968 119.950 0.086 0.000 2.335 138 F HA 0.122 4.650 4.527 0.000 0.000 0.296 138 F C 1.595 177.459 175.800 0.108 0.000 1.091 138 F CA 0.847 58.888 58.000 0.068 0.000 1.399 138 F CB 0.156 39.190 39.000 0.058 0.000 1.067 138 F HN 0.245 nan 8.300 nan 0.000 0.520 139 L N -1.038 120.387 121.223 0.338 0.000 2.939 139 L HA 0.253 4.593 4.340 0.000 0.000 0.239 139 L C -0.411 176.574 176.870 0.192 0.000 1.325 139 L CA 0.446 55.489 54.840 0.337 0.000 1.170 139 L CB -0.467 41.770 42.059 0.298 0.000 1.538 139 L HN 0.022 nan 8.230 nan 0.000 0.452 140 D N 1.059 121.528 120.400 0.116 0.000 2.772 140 D HA 0.232 4.872 4.640 0.000 0.000 0.326 140 D C -0.046 176.250 176.300 -0.007 0.000 1.207 140 D CA -0.385 53.645 54.000 0.049 0.000 0.777 140 D CB 0.693 41.510 40.800 0.029 0.000 1.169 140 D HN 0.271 nan 8.370 nan 0.000 0.506 141 L N 0.000 121.231 121.223 0.014 0.000 2.949 141 L HA 0.000 4.340 4.340 0.000 0.000 0.249 141 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 141 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502