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 3f4r_1_A DATA FIRST_RESID 20 DATA SEQUENCE TSNELLLPLP NDKLLGDPKA PILMIEYASL TCYHCSLFHR NVFPKIKEKY DATA SEQUENCE IDTGKMLYIF RHFPLDYRGL KAAMLSHcYE KQEDYFNFNK AVFNSIDSWN DATA SEQUENCE YYNLSDLTLL QRIAALSNLK QDAFNQcIND KKIMDKIVND KSLAINKLGI DATA SEQUENCE TATPIFFIKL NDDKSYIEHN KVKHGGYKEL KYFTNVIDKL YGKAIVKLE 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.682 174.700 -0.030 0.000 1.109 20 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 20 T CB 0.000 68.884 68.868 0.026 0.000 0.612 21 S N 2.722 118.393 115.700 -0.049 0.000 2.382 21 S HA -0.134 4.339 4.470 0.005 0.000 0.228 21 S C 1.672 176.222 174.600 -0.084 0.000 1.027 21 S CA 2.124 60.243 58.200 -0.135 0.000 0.991 21 S CB -0.707 62.353 63.200 -0.234 0.000 0.823 21 S HN 0.720 nan 8.310 nan 0.000 0.469 22 N N 1.477 120.182 118.700 0.009 0.000 2.166 22 N HA -0.081 4.662 4.740 0.005 0.000 0.186 22 N C 1.741 177.252 175.510 0.002 0.000 1.019 22 N CA 1.445 54.510 53.050 0.024 0.000 0.856 22 N CB -0.249 38.315 38.487 0.128 0.000 0.993 22 N HN 0.626 nan 8.380 nan 0.000 0.426 23 E N -0.388 119.814 120.200 0.004 0.000 2.204 23 E HA -0.072 4.281 4.350 0.005 0.000 0.194 23 E C 1.650 178.236 176.600 -0.024 0.000 0.989 23 E CA 0.473 56.871 56.400 -0.002 0.000 0.824 23 E CB 0.058 29.760 29.700 0.003 0.000 0.756 23 E HN 0.417 nan 8.360 nan 0.000 0.477 24 L N 0.293 121.485 121.223 -0.052 0.000 2.240 24 L HA -0.052 4.291 4.340 0.005 0.000 0.211 24 L C 1.340 178.162 176.870 -0.079 0.000 1.106 24 L CA 0.507 55.310 54.840 -0.062 0.000 0.793 24 L CB 0.116 42.119 42.059 -0.093 0.000 0.927 24 L HN 0.138 nan 8.230 nan 0.000 0.446 25 L N 0.945 122.104 121.223 -0.107 0.000 2.968 25 L HA 0.165 4.508 4.340 0.005 0.000 0.235 25 L C -0.726 176.124 176.870 -0.033 0.000 1.323 25 L CA -0.157 54.617 54.840 -0.109 0.000 1.159 25 L CB -0.098 41.864 42.059 -0.163 0.000 1.523 25 L HN 0.117 nan 8.230 nan 0.000 0.468 26 L N -0.536 120.674 121.223 -0.022 0.000 2.327 26 L HA 0.603 4.946 4.340 0.005 0.000 0.258 26 L C -2.366 174.500 176.870 -0.007 0.000 1.024 26 L CA -1.813 53.026 54.840 -0.002 0.000 0.825 26 L CB 1.794 43.856 42.059 0.004 0.000 1.386 26 L HN -0.182 nan 8.230 nan 0.000 0.417 27 P HA 0.218 nan 4.420 nan 0.000 0.267 27 P C -1.047 176.247 177.300 -0.011 0.000 1.209 27 P CA 0.193 63.288 63.100 -0.008 0.000 0.763 27 P CB 0.259 31.961 31.700 0.003 0.000 0.816 28 L N 6.472 127.683 121.223 -0.020 0.000 2.352 28 L HA 0.400 4.743 4.340 0.005 0.000 0.269 28 L C -1.186 175.674 176.870 -0.016 0.000 1.034 28 L CA -2.139 52.692 54.840 -0.015 0.000 0.806 28 L CB 1.189 43.238 42.059 -0.016 0.000 1.244 28 L HN 0.223 nan 8.230 nan 0.000 0.447 29 P HA -0.087 nan 4.420 nan 0.000 0.218 29 P C 0.518 177.809 177.300 -0.015 0.000 1.148 29 P CA 1.136 64.230 63.100 -0.010 0.000 0.822 29 P CB 0.182 31.878 31.700 -0.006 0.000 0.784 30 N N -1.111 117.580 118.700 -0.014 0.000 2.280 30 N HA 0.008 4.751 4.740 0.005 0.000 0.192 30 N C 0.053 175.542 175.510 -0.035 0.000 1.109 30 N CA 0.343 53.386 53.050 -0.012 0.000 0.855 30 N CB -0.392 38.101 38.487 0.010 0.000 0.974 30 N HN 0.153 nan 8.380 nan 0.000 0.482 31 D N 1.464 121.833 120.400 -0.051 0.000 2.423 31 D HA 0.024 4.667 4.640 0.005 0.000 0.238 31 D C 0.412 176.630 176.300 -0.137 0.000 1.142 31 D CA 0.549 54.496 54.000 -0.089 0.000 0.884 31 D CB 0.970 41.724 40.800 -0.077 0.000 1.199 31 D HN -0.163 nan 8.370 nan 0.000 0.438 32 K N 2.353 122.613 120.400 -0.232 0.000 2.227 32 K HA 0.389 4.711 4.320 0.005 0.000 0.280 32 K C -0.022 176.497 176.600 -0.135 0.000 1.041 32 K CA -0.462 55.629 56.287 -0.327 0.000 0.905 32 K CB 1.118 33.057 32.500 -0.936 0.000 1.068 32 K HN 0.321 nan 8.250 nan 0.000 0.470 33 L N 2.895 124.086 121.223 -0.052 0.000 2.334 33 L HA 0.538 4.881 4.340 0.005 0.000 0.272 33 L C -0.465 176.469 176.870 0.106 0.000 1.020 33 L CA -1.357 53.500 54.840 0.029 0.000 0.812 33 L CB 1.095 43.168 42.059 0.023 0.000 1.264 33 L HN 0.302 nan 8.230 nan 0.000 0.439 34 L N 1.823 123.144 121.223 0.163 0.000 2.406 34 L HA 0.860 5.203 4.340 0.005 0.000 0.272 34 L C -0.089 176.860 176.870 0.133 0.000 0.980 34 L CA 0.447 55.391 54.840 0.173 0.000 0.831 34 L CB 1.400 43.618 42.059 0.266 0.000 1.253 34 L HN 0.797 nan 8.230 nan 0.000 0.406 35 G N 3.261 112.104 108.800 0.071 0.000 2.549 35 G HA2 -0.105 3.858 3.960 0.005 0.000 0.404 35 G HA3 -0.105 3.858 3.960 0.005 0.000 0.404 35 G C -1.237 173.695 174.900 0.053 0.000 1.292 35 G CA -0.352 44.779 45.100 0.051 0.000 0.935 35 G HN 0.815 nan 8.290 nan 0.000 0.512 36 D N 0.700 121.129 120.400 0.048 0.000 2.343 36 D HA 0.471 5.113 4.640 0.005 0.000 0.255 36 D C -0.687 175.643 176.300 0.051 0.000 1.187 36 D CA -1.822 52.205 54.000 0.045 0.000 0.875 36 D CB 1.310 42.136 40.800 0.044 0.000 1.136 36 D HN 0.026 nan 8.370 nan 0.000 0.469 37 P HA -0.089 nan 4.420 nan 0.000 0.221 37 P C 0.398 177.722 177.300 0.041 0.000 1.145 37 P CA 0.976 64.100 63.100 0.040 0.000 0.795 37 P CB 0.290 32.008 31.700 0.030 0.000 0.775 38 K N -0.913 119.511 120.400 0.041 0.000 2.493 38 K HA 0.338 4.661 4.320 0.005 0.000 0.207 38 K C 0.577 177.208 176.600 0.052 0.000 1.033 38 K CA -0.428 55.884 56.287 0.041 0.000 1.161 38 K CB -0.078 32.442 32.500 0.034 0.000 0.873 38 K HN 0.021 nan 8.250 nan 0.000 0.491 39 A N 2.238 125.096 122.820 0.064 0.000 2.466 39 A HA 0.184 4.507 4.320 0.005 0.000 0.238 39 A C -1.363 176.274 177.584 0.089 0.000 1.074 39 A CA -0.717 51.371 52.037 0.084 0.000 0.774 39 A CB 0.119 19.173 19.000 0.091 0.000 1.015 39 A HN -0.030 nan 8.150 nan 0.000 0.498 40 P HA -0.035 nan 4.420 nan 0.000 0.217 40 P C 0.114 177.473 177.300 0.098 0.000 1.150 40 P CA 1.014 64.172 63.100 0.096 0.000 0.832 40 P CB 0.047 31.817 31.700 0.116 0.000 0.787 41 I N -0.675 119.969 120.570 0.124 0.000 2.562 41 I HA 0.319 4.492 4.170 0.005 0.000 0.301 41 I C -0.052 176.122 176.117 0.096 0.000 1.003 41 I CA -1.743 59.618 61.300 0.100 0.000 1.127 41 I CB 1.275 39.327 38.000 0.085 0.000 1.304 41 I HN -0.207 nan 8.210 nan 0.000 0.446 42 L N 6.526 127.809 121.223 0.100 0.000 2.341 42 L HA 0.631 4.974 4.340 0.005 0.000 0.278 42 L C -0.754 176.210 176.870 0.158 0.000 1.005 42 L CA -0.371 54.541 54.840 0.120 0.000 0.818 42 L CB 1.510 43.631 42.059 0.104 0.000 1.259 42 L HN 0.669 nan 8.230 nan 0.000 0.418 43 M N 6.248 125.969 119.600 0.202 0.000 2.190 43 M HA 0.573 5.056 4.480 0.005 0.000 0.312 43 M C -1.797 174.657 176.300 0.256 0.000 0.990 43 M CA -0.376 55.092 55.300 0.280 0.000 0.927 43 M CB 1.233 34.041 32.600 0.347 0.000 1.571 43 M HN 0.614 nan 8.290 nan 0.000 0.427 44 I N 3.975 124.705 120.570 0.268 0.000 2.378 44 I HA 0.377 4.550 4.170 0.005 0.000 0.291 44 I C -0.494 175.738 176.117 0.192 0.000 0.992 44 I CA -0.418 60.965 61.300 0.139 0.000 1.154 44 I CB 1.832 39.923 38.000 0.151 0.000 1.315 44 I HN 0.694 nan 8.210 nan 0.000 0.448 45 E N 6.204 126.394 120.200 -0.017 0.000 2.187 45 E HA 0.405 4.758 4.350 0.005 0.000 0.268 45 E C -1.819 174.574 176.600 -0.344 0.000 0.896 45 E CA -0.626 55.715 56.400 -0.097 0.000 0.766 45 E CB 1.456 31.271 29.700 0.191 0.000 1.142 45 E HN 0.428 nan 8.360 nan 0.000 0.408 46 Y N 1.819 121.955 120.300 -0.273 0.000 2.335 46 Y HA 0.664 5.214 4.550 0.001 0.000 0.338 46 Y C 0.088 175.848 175.900 -0.233 0.000 0.977 46 Y CA -0.464 57.472 58.100 -0.273 0.000 1.114 46 Y CB 2.216 40.573 38.460 -0.173 0.000 1.182 46 Y HN 0.600 nan 8.280 nan 0.000 0.463 47 A N 1.652 124.491 122.820 0.033 0.000 2.589 47 A HA 0.587 4.910 4.320 0.005 0.000 0.296 47 A C -1.063 176.773 177.584 0.421 0.000 1.062 47 A CA -0.824 51.378 52.037 0.274 0.000 0.686 47 A CB 1.393 20.705 19.000 0.519 0.000 1.282 47 A HN 0.525 nan 8.150 nan 0.000 0.404 48 S N 0.724 116.672 115.700 0.413 0.000 2.545 48 S HA 0.408 4.881 4.470 0.005 0.000 0.275 48 S C 0.881 175.716 174.600 0.390 0.000 1.299 48 S CA -0.560 57.863 58.200 0.372 0.000 1.048 48 S CB 0.004 63.382 63.200 0.297 0.000 0.938 48 S HN 0.616 nan 8.310 nan 0.000 0.496 49 L N 3.809 125.151 121.223 0.198 0.000 2.465 49 L HA 0.014 4.357 4.340 0.005 0.000 0.224 49 L C 2.185 179.142 176.870 0.145 0.000 1.145 49 L CA 1.191 55.972 54.840 -0.097 0.000 0.834 49 L CB -0.535 41.406 42.059 -0.196 0.000 0.944 49 L HN 0.890 nan 8.230 nan 0.000 0.451 50 T N -5.128 109.549 114.554 0.205 0.000 3.092 50 T HA 0.052 4.405 4.350 0.005 0.000 0.258 50 T C 0.610 175.487 174.700 0.294 0.000 1.031 50 T CA -0.448 61.784 62.100 0.220 0.000 0.925 50 T CB -0.584 68.248 68.868 -0.060 0.000 1.036 50 T HN 0.221 nan 8.240 nan 0.000 0.544 51 C N 2.742 122.249 119.300 0.344 0.000 2.627 51 C HA 0.337 4.800 4.460 0.005 0.000 0.404 51 C C 1.753 176.979 174.990 0.393 0.000 1.340 51 C CA -0.748 58.465 59.018 0.326 0.000 1.758 51 C CB -1.504 26.431 27.740 0.325 0.000 2.501 51 C HN 0.578 nan 8.230 nan 0.000 0.588 52 Y N 4.069 124.485 120.300 0.193 0.000 2.163 52 Y HA -0.080 4.422 4.550 -0.079 0.000 0.288 52 Y C 2.298 178.386 175.900 0.314 0.000 1.136 52 Y CA 2.432 60.665 58.100 0.221 0.000 1.147 52 Y CB -0.802 37.739 38.460 0.134 0.000 0.987 52 Y HN 0.919 nan 8.280 nan 0.000 0.509 53 H N -1.905 117.187 119.070 0.036 0.000 2.421 53 H HA -0.165 4.478 4.556 0.145 0.000 0.298 53 H C 2.262 177.698 175.328 0.180 0.000 1.087 53 H CA 0.969 57.010 56.048 -0.012 0.000 1.330 53 H CB -0.163 29.653 29.762 0.091 0.000 1.388 53 H HN 0.371 nan 8.280 nan 0.000 0.526 54 C N 0.430 119.930 119.300 0.334 0.000 2.446 54 C HA -0.154 4.308 4.460 0.005 0.000 0.277 54 C C 3.175 178.243 174.990 0.130 0.000 1.275 54 C CA 1.099 60.292 59.018 0.293 0.000 1.727 54 C CB -0.849 27.093 27.740 0.336 0.000 2.010 54 C HN 0.693 nan 8.230 nan 0.000 0.486 55 S N 1.640 117.454 115.700 0.191 0.000 2.368 55 S HA -0.123 4.350 4.470 0.005 0.000 0.225 55 S C 1.713 176.381 174.600 0.114 0.000 1.030 55 S CA 1.519 59.821 58.200 0.171 0.000 0.999 55 S CB -0.816 62.612 63.200 0.379 0.000 0.844 55 S HN 0.644 nan 8.310 nan 0.000 0.459 56 L N -0.309 120.974 121.223 0.100 0.000 2.056 56 L HA 0.044 4.387 4.340 0.005 0.000 0.207 56 L C 2.527 179.556 176.870 0.265 0.000 1.078 56 L CA 1.641 56.551 54.840 0.117 0.000 0.749 56 L CB -0.681 41.363 42.059 -0.025 0.000 0.901 56 L HN 0.324 nan 8.230 nan 0.000 0.433 57 F N 0.195 120.252 119.950 0.177 0.000 2.134 57 F HA -0.256 4.271 4.527 0.000 0.000 0.299 57 F C 2.717 178.416 175.800 -0.170 0.000 1.097 57 F CA 1.685 59.646 58.000 -0.065 0.000 1.264 57 F CB -0.378 38.538 39.000 -0.141 0.000 1.001 57 F HN 0.116 nan 8.300 nan 0.000 0.479 58 H N -0.152 118.790 119.070 -0.213 0.000 2.457 58 H HA -0.091 4.465 4.556 -0.001 0.000 0.294 58 H C 2.403 177.619 175.328 -0.187 0.000 1.064 58 H CA 1.545 57.386 56.048 -0.345 0.000 1.330 58 H CB -0.208 29.165 29.762 -0.648 0.000 1.395 58 H HN 0.349 nan 8.280 nan 0.000 0.541 59 R N 0.554 121.037 120.500 -0.029 0.000 2.075 59 R HA -0.052 4.291 4.340 0.005 0.000 0.226 59 R C 1.086 177.361 176.300 -0.042 0.000 1.114 59 R CA 1.031 57.129 56.100 -0.003 0.000 0.972 59 R CB 0.342 30.666 30.300 0.039 0.000 0.869 59 R HN 0.161 nan 8.270 nan 0.000 0.437 60 N N -0.792 117.868 118.700 -0.067 0.000 2.294 60 N HA 0.049 4.792 4.740 0.005 0.000 0.186 60 N C 1.007 176.437 175.510 -0.134 0.000 1.107 60 N CA 0.492 53.511 53.050 -0.051 0.000 0.884 60 N CB 1.343 39.859 38.487 0.048 0.000 1.030 60 N HN 0.055 nan 8.380 nan 0.000 0.482 61 V N -0.556 119.163 119.914 -0.326 0.000 3.058 61 V HA 0.117 4.240 4.120 0.005 0.000 0.233 61 V C 1.539 177.297 176.094 -0.560 0.000 1.255 61 V CA -0.058 61.983 62.300 -0.431 0.000 1.267 61 V CB -0.220 31.277 31.823 -0.542 0.000 1.049 61 V HN -0.042 nan 8.190 nan 0.000 0.486 62 F N 2.547 121.889 119.950 -1.013 0.000 2.120 62 F HA -0.092 4.439 4.527 0.007 0.000 0.300 62 F C -0.320 175.259 175.800 -0.369 0.000 1.095 62 F CA 2.176 59.715 58.000 -0.768 0.000 1.249 62 F CB -1.222 37.290 39.000 -0.812 0.000 0.995 62 F HN 0.225 nan 8.300 nan 0.000 0.480 63 P HA -0.193 nan 4.420 nan 0.000 0.216 63 P C 1.190 178.327 177.300 -0.271 0.000 1.150 63 P CA 2.072 65.078 63.100 -0.158 0.000 0.837 63 P CB -0.082 31.577 31.700 -0.068 0.000 0.786 64 K N -0.992 119.243 120.400 -0.276 0.000 2.155 64 K HA 0.005 4.328 4.320 0.005 0.000 0.203 64 K C 2.052 178.454 176.600 -0.329 0.000 1.052 64 K CA 0.872 57.005 56.287 -0.257 0.000 0.948 64 K CB -0.422 31.965 32.500 -0.188 0.000 0.728 64 K HN 0.168 nan 8.250 nan 0.000 0.448 65 I N 1.351 121.662 120.570 -0.432 0.000 2.226 65 I HA -0.292 3.881 4.170 0.005 0.000 0.245 65 I C 2.543 178.350 176.117 -0.517 0.000 1.100 65 I CA 1.220 62.269 61.300 -0.418 0.000 1.374 65 I CB -0.151 37.475 38.000 -0.624 0.000 1.057 65 I HN 0.136 nan 8.210 nan 0.000 0.413 66 K N 1.188 121.123 120.400 -0.774 0.000 2.057 66 K HA -0.212 4.111 4.320 0.005 0.000 0.207 66 K C 1.951 178.338 176.600 -0.355 0.000 1.049 66 K CA 1.613 57.542 56.287 -0.597 0.000 0.931 66 K CB -0.001 32.156 32.500 -0.571 0.000 0.714 66 K HN 0.318 nan 8.250 nan 0.000 0.440 67 E N 0.221 120.231 120.200 -0.316 0.000 2.106 67 E HA -0.196 4.157 4.350 0.005 0.000 0.192 67 E C 1.992 178.416 176.600 -0.294 0.000 0.984 67 E CA 1.104 57.355 56.400 -0.248 0.000 0.806 67 E CB 0.071 29.648 29.700 -0.206 0.000 0.750 67 E HN 0.251 nan 8.360 nan 0.000 0.458 68 K N -0.467 119.687 120.400 -0.411 0.000 2.186 68 K HA -0.083 4.240 4.320 0.005 0.000 0.202 68 K C 0.977 177.137 176.600 -0.733 0.000 1.052 68 K CA 1.012 56.916 56.287 -0.637 0.000 0.965 68 K CB 0.278 32.243 32.500 -0.891 0.000 0.746 68 K HN 0.100 nan 8.250 nan 0.000 0.457 69 Y N -1.184 118.973 120.300 -0.237 0.000 2.512 69 Y HA 0.243 4.796 4.550 0.004 0.000 0.268 69 Y C 1.544 177.338 175.900 -0.175 0.000 1.102 69 Y CA -0.328 57.642 58.100 -0.217 0.000 1.261 69 Y CB 0.430 38.762 38.460 -0.212 0.000 1.250 69 Y HN -0.108 nan 8.280 nan 0.000 0.506 70 I N -0.225 120.302 120.570 -0.072 0.000 2.556 70 I HA -0.111 4.062 4.170 0.005 0.000 0.251 70 I C 1.333 177.404 176.117 -0.077 0.000 1.105 70 I CA 0.895 62.153 61.300 -0.071 0.000 1.436 70 I CB -0.042 37.872 38.000 -0.143 0.000 1.139 70 I HN -0.016 nan 8.210 nan 0.000 0.438 71 D N 0.712 121.040 120.400 -0.120 0.000 2.263 71 D HA -0.136 4.507 4.640 0.005 0.000 0.208 71 D C 2.019 178.274 176.300 -0.075 0.000 0.971 71 D CA 1.751 55.693 54.000 -0.096 0.000 0.867 71 D CB -0.228 40.504 40.800 -0.114 0.000 0.929 71 D HN 0.386 nan 8.370 nan 0.000 0.492 72 T N -3.663 110.837 114.554 -0.089 0.000 3.107 72 T HA 0.345 4.698 4.350 0.005 0.000 0.249 72 T C 1.625 176.304 174.700 -0.034 0.000 1.096 72 T CA 0.439 62.492 62.100 -0.078 0.000 1.012 72 T CB 0.421 69.211 68.868 -0.130 0.000 0.977 72 T HN 0.171 nan 8.240 nan 0.000 0.527 73 G N 1.860 110.653 108.800 -0.011 0.000 2.148 73 G HA2 -0.305 3.658 3.960 0.005 0.000 0.254 73 G HA3 -0.305 3.658 3.960 0.005 0.000 0.254 73 G C 0.771 175.708 174.900 0.062 0.000 0.981 73 G CA 0.520 45.636 45.100 0.026 0.000 0.670 73 G HN 0.560 nan 8.290 nan 0.000 0.528 74 K N -1.219 119.210 120.400 0.049 0.000 2.262 74 K HA 0.356 4.679 4.320 0.005 0.000 0.200 74 K C 1.076 177.752 176.600 0.126 0.000 1.049 74 K CA 0.851 57.194 56.287 0.093 0.000 0.979 74 K CB 0.380 32.840 32.500 -0.066 0.000 0.773 74 K HN 0.503 nan 8.250 nan 0.000 0.474 75 M N 1.358 121.014 119.600 0.093 0.000 2.324 75 M HA 0.237 4.720 4.480 0.005 0.000 0.288 75 M C -1.968 174.396 176.300 0.107 0.000 1.097 75 M CA -1.011 54.344 55.300 0.091 0.000 0.928 75 M CB 1.789 34.420 32.600 0.052 0.000 1.648 75 M HN -0.111 nan 8.290 nan 0.000 0.460 76 L N 5.272 126.568 121.223 0.122 0.000 2.292 76 L HA 0.474 4.817 4.340 0.005 0.000 0.284 76 L C -1.829 175.175 176.870 0.223 0.000 1.065 76 L CA 0.033 54.957 54.840 0.141 0.000 0.806 76 L CB 0.968 43.089 42.059 0.103 0.000 1.175 76 L HN 0.675 nan 8.230 nan 0.000 0.431 77 Y N 5.915 126.279 120.300 0.106 0.000 2.335 77 Y HA 0.668 5.219 4.550 0.002 0.000 0.338 77 Y C -0.894 175.114 175.900 0.179 0.000 0.977 77 Y CA -1.070 57.136 58.100 0.176 0.000 1.114 77 Y CB 1.094 39.700 38.460 0.243 0.000 1.182 77 Y HN 0.543 nan 8.280 nan 0.000 0.463 78 I N 8.167 128.541 120.570 -0.326 0.000 2.439 78 I HA 0.198 4.371 4.170 0.005 0.000 0.283 78 I C -1.278 174.545 176.117 -0.489 0.000 1.023 78 I CA -0.729 60.381 61.300 -0.316 0.000 1.100 78 I CB 1.062 38.972 38.000 -0.150 0.000 1.238 78 I HN 0.522 nan 8.210 nan 0.000 0.445 79 F N 7.102 126.710 119.950 -0.569 0.000 2.404 79 F HA 0.544 5.069 4.527 -0.003 0.000 0.345 79 F C -0.012 175.616 175.800 -0.287 0.000 1.110 79 F CA -0.258 57.504 58.000 -0.397 0.000 1.130 79 F CB 0.655 39.572 39.000 -0.140 0.000 1.129 79 F HN 0.347 nan 8.300 nan 0.000 0.500 80 R N 4.674 124.556 120.500 -1.030 0.000 2.599 80 R HA 0.298 4.641 4.340 0.005 0.000 0.295 80 R C -0.847 174.936 176.300 -0.862 0.000 0.963 80 R CA -1.041 54.559 56.100 -0.835 0.000 0.883 80 R CB 1.409 31.149 30.300 -0.933 0.000 1.171 80 R HN 0.625 nan 8.270 nan 0.000 0.450 81 H N 1.731 120.633 119.070 -0.280 0.000 2.707 81 H HA 0.091 4.647 4.556 0.002 0.000 0.359 81 H C -0.713 174.702 175.328 0.145 0.000 1.113 81 H CA 0.568 56.567 56.048 -0.083 0.000 1.422 81 H CB 0.858 30.671 29.762 0.084 0.000 1.443 81 H HN 0.463 nan 8.280 nan 0.000 0.591 82 F N 3.985 124.032 119.950 0.162 0.000 2.872 82 F HA 0.245 4.770 4.527 -0.003 0.000 0.365 82 F C -2.558 173.306 175.800 0.108 0.000 1.296 82 F CA -1.906 56.178 58.000 0.141 0.000 1.199 82 F CB 1.026 40.113 39.000 0.145 0.000 1.687 82 F HN 0.289 nan 8.300 nan 0.000 0.604 83 P HA 0.236 nan 4.420 nan 0.000 0.275 83 P C 0.151 177.427 177.300 -0.041 0.000 1.227 83 P CA 0.005 63.109 63.100 0.006 0.000 0.781 83 P CB 1.712 33.369 31.700 -0.072 0.000 0.906 84 L N 0.655 121.884 121.223 0.011 0.000 2.817 84 L HA 0.263 4.606 4.340 0.005 0.000 0.248 84 L C 0.212 177.070 176.870 -0.020 0.000 1.133 84 L CA 0.133 54.980 54.840 0.011 0.000 0.935 84 L CB 0.031 42.141 42.059 0.086 0.000 1.266 84 L HN 0.434 nan 8.230 nan 0.000 0.535 85 D N -3.993 116.378 120.400 -0.048 0.000 2.677 85 D HA 0.045 4.688 4.640 0.005 0.000 0.298 85 D C 0.444 176.711 176.300 -0.055 0.000 1.250 85 D CA -0.745 53.226 54.000 -0.049 0.000 0.888 85 D CB 0.540 41.295 40.800 -0.075 0.000 1.397 85 D HN -0.128 nan 8.370 nan 0.000 0.461 86 Y N 0.598 120.806 120.300 -0.154 0.000 2.070 86 Y HA -0.143 4.407 4.550 -0.000 0.000 0.280 86 Y C 2.243 178.031 175.900 -0.186 0.000 1.148 86 Y CA 2.066 60.077 58.100 -0.148 0.000 1.125 86 Y CB -0.011 38.370 38.460 -0.132 0.000 0.975 86 Y HN 0.320 nan 8.280 nan 0.000 0.492 87 R N -0.544 119.831 120.500 -0.209 0.000 2.105 87 R HA -0.124 4.219 4.340 0.005 0.000 0.239 87 R C 2.581 178.646 176.300 -0.391 0.000 1.135 87 R CA 1.274 57.094 56.100 -0.466 0.000 0.967 87 R CB -0.991 28.585 30.300 -1.207 0.000 0.861 87 R HN 0.509 nan 8.270 nan 0.000 0.442 88 G N 1.059 109.665 108.800 -0.324 0.000 2.403 88 G HA2 -0.208 3.755 3.960 0.005 0.000 0.216 88 G HA3 -0.208 3.755 3.960 0.005 0.000 0.216 88 G C 1.318 176.133 174.900 -0.141 0.000 1.154 88 G CA 0.192 45.194 45.100 -0.164 0.000 0.784 88 G HN 0.151 nan 8.290 nan 0.000 0.538 89 L N 0.405 121.514 121.223 -0.190 0.000 2.072 89 L HA 0.182 4.525 4.340 0.005 0.000 0.205 89 L C 2.501 179.230 176.870 -0.234 0.000 1.079 89 L CA 1.593 56.313 54.840 -0.200 0.000 0.752 89 L CB -0.350 41.591 42.059 -0.197 0.000 0.906 89 L HN -0.059 nan 8.230 nan 0.000 0.436 90 K N 0.026 120.236 120.400 -0.316 0.000 2.057 90 K HA -0.020 4.303 4.320 0.005 0.000 0.207 90 K C 2.092 178.627 176.600 -0.110 0.000 1.049 90 K CA 1.322 57.438 56.287 -0.286 0.000 0.931 90 K CB -0.658 31.598 32.500 -0.407 0.000 0.714 90 K HN 0.458 nan 8.250 nan 0.000 0.440 91 A N 1.566 124.386 122.820 -0.000 0.000 1.902 91 A HA -0.103 4.220 4.320 0.005 0.000 0.217 91 A C 2.437 180.084 177.584 0.105 0.000 1.181 91 A CA 2.070 54.216 52.037 0.182 0.000 0.623 91 A CB -0.606 18.543 19.000 0.249 0.000 0.818 91 A HN 0.304 nan 8.150 nan 0.000 0.443 92 A N -0.511 122.224 122.820 -0.142 0.000 1.908 92 A HA -0.156 4.167 4.320 0.005 0.000 0.218 92 A C 2.264 179.741 177.584 -0.178 0.000 1.181 92 A CA 1.930 53.650 52.037 -0.529 0.000 0.627 92 A CB -0.568 18.016 19.000 -0.693 0.000 0.818 92 A HN 0.542 nan 8.150 nan 0.000 0.445 93 M N -1.375 118.149 119.600 -0.126 0.000 2.117 93 M HA -0.127 4.356 4.480 0.005 0.000 0.262 93 M C 2.117 178.390 176.300 -0.045 0.000 1.065 93 M CA 1.425 56.675 55.300 -0.083 0.000 1.114 93 M CB -0.383 32.121 32.600 -0.160 0.000 1.361 93 M HN 0.425 nan 8.290 nan 0.000 0.408 94 L N 0.431 121.586 121.223 -0.114 0.000 2.191 94 L HA -0.123 4.219 4.340 0.005 0.000 0.212 94 L C 2.580 179.210 176.870 -0.400 0.000 1.103 94 L CA 1.897 56.605 54.840 -0.221 0.000 0.769 94 L CB -0.710 41.266 42.059 -0.138 0.000 0.908 94 L HN 0.390 nan 8.230 nan 0.000 0.438 95 S N -2.239 113.229 115.700 -0.386 0.000 2.442 95 S HA -0.223 4.250 4.470 0.005 0.000 0.236 95 S C 1.880 176.494 174.600 0.023 0.000 1.007 95 S CA 1.028 58.982 58.200 -0.410 0.000 0.965 95 S CB -0.941 62.303 63.200 0.074 0.000 0.773 95 S HN 0.632 nan 8.310 nan 0.000 0.504 96 H N -0.628 118.472 119.070 0.050 0.000 2.555 96 H HA 0.157 4.716 4.556 0.003 0.000 0.269 96 H C 1.517 176.841 175.328 -0.007 0.000 0.988 96 H CA 0.656 56.748 56.048 0.074 0.000 1.178 96 H CB -0.214 29.565 29.762 0.027 0.000 1.373 96 H HN 0.484 nan 8.280 nan 0.000 0.588 97 c N 0.668 119.258 118.600 -0.016 0.000 2.491 97 c HA -0.054 4.519 4.570 0.005 0.000 0.277 97 c C 0.410 174.262 174.090 -0.397 0.000 1.455 97 c CA 0.277 56.470 56.329 -0.228 0.000 1.758 97 c CB -1.478 40.809 42.510 -0.371 0.000 1.745 97 c HN 0.306 nan 8.230 nan 0.000 0.558 98 Y N 0.677 120.945 120.300 -0.053 0.000 2.478 98 Y HA 0.247 4.801 4.550 0.007 0.000 0.329 98 Y C 1.102 177.042 175.900 0.066 0.000 0.967 98 Y CA -0.335 57.778 58.100 0.021 0.000 1.255 98 Y CB 0.269 38.752 38.460 0.037 0.000 1.103 98 Y HN 0.281 nan 8.280 nan 0.000 0.497 99 E N 2.066 122.337 120.200 0.119 0.000 2.086 99 E HA -0.019 4.334 4.350 0.005 0.000 0.190 99 E C 0.100 176.754 176.600 0.089 0.000 0.975 99 E CA 0.427 56.870 56.400 0.072 0.000 0.813 99 E CB 0.279 29.996 29.700 0.030 0.000 0.768 99 E HN 0.492 nan 8.360 nan 0.000 0.457 100 K N 1.958 122.431 120.400 0.122 0.000 2.382 100 K HA -0.056 4.267 4.320 0.005 0.000 0.275 100 K C 1.339 178.040 176.600 0.167 0.000 1.009 100 K CA 0.039 56.398 56.287 0.121 0.000 0.970 100 K CB 0.670 33.244 32.500 0.123 0.000 0.934 100 K HN 0.142 nan 8.250 nan 0.000 0.479 101 Q N 2.289 122.172 119.800 0.139 0.000 2.096 101 Q HA -0.237 4.106 4.340 0.005 0.000 0.204 101 Q C 0.955 177.119 176.000 0.273 0.000 0.982 101 Q CA 1.433 57.345 55.803 0.181 0.000 0.850 101 Q CB 0.104 28.915 28.738 0.122 0.000 0.901 101 Q HN 0.501 nan 8.270 nan 0.000 0.422 102 E N 1.010 121.343 120.200 0.222 0.000 2.150 102 E HA -0.147 4.206 4.350 0.005 0.000 0.193 102 E C 1.625 178.402 176.600 0.294 0.000 0.985 102 E CA 1.171 57.726 56.400 0.258 0.000 0.814 102 E CB -0.089 29.719 29.700 0.179 0.000 0.752 102 E HN 0.523 nan 8.360 nan 0.000 0.466 103 D N -0.232 120.328 120.400 0.266 0.000 2.117 103 D HA -0.155 4.488 4.640 0.005 0.000 0.198 103 D C 1.836 178.296 176.300 0.266 0.000 0.982 103 D CA 0.737 54.902 54.000 0.275 0.000 0.828 103 D CB -0.529 40.474 40.800 0.339 0.000 0.967 103 D HN 0.236 nan 8.370 nan 0.000 0.464 104 Y N 0.605 121.025 120.300 0.200 0.000 2.097 104 Y HA -0.278 4.277 4.550 0.007 0.000 0.282 104 Y C 2.187 178.180 175.900 0.156 0.000 1.152 104 Y CA 1.519 59.717 58.100 0.163 0.000 1.136 104 Y CB -0.652 37.895 38.460 0.145 0.000 0.975 104 Y HN -0.039 nan 8.280 nan 0.000 0.498 105 F N 1.405 121.459 119.950 0.174 0.000 2.126 105 F HA -0.241 4.290 4.527 0.006 0.000 0.299 105 F C 2.004 177.772 175.800 -0.053 0.000 1.096 105 F CA 2.150 60.176 58.000 0.043 0.000 1.255 105 F CB -0.716 38.401 39.000 0.195 0.000 0.997 105 F HN 0.075 nan 8.300 nan 0.000 0.479 106 N N -0.017 118.642 118.700 -0.069 0.000 2.244 106 N HA -0.189 4.554 4.740 0.005 0.000 0.183 106 N C 1.822 177.149 175.510 -0.305 0.000 1.016 106 N CA 1.274 54.208 53.050 -0.194 0.000 0.866 106 N CB -0.800 37.699 38.487 0.019 0.000 0.980 106 N HN 0.451 nan 8.380 nan 0.000 0.430 107 F N 2.293 121.961 119.950 -0.470 0.000 2.075 107 F HA -0.088 4.444 4.527 0.008 0.000 0.297 107 F C 1.910 177.395 175.800 -0.525 0.000 1.113 107 F CA 1.273 58.914 58.000 -0.598 0.000 1.218 107 F CB -0.292 38.145 39.000 -0.939 0.000 0.984 107 F HN -0.039 nan 8.300 nan 0.000 0.472 108 N N 0.949 119.320 118.700 -0.547 0.000 2.166 108 N HA -0.225 4.518 4.740 0.005 0.000 0.186 108 N C 1.886 176.956 175.510 -0.734 0.000 1.019 108 N CA 1.460 54.067 53.050 -0.738 0.000 0.856 108 N CB -0.558 37.450 38.487 -0.798 0.000 0.993 108 N HN 0.409 nan 8.380 nan 0.000 0.426 109 K N 0.943 120.943 120.400 -0.666 0.000 2.057 109 K HA -0.038 4.285 4.320 0.005 0.000 0.207 109 K C 1.920 178.331 176.600 -0.315 0.000 1.049 109 K CA 1.274 57.293 56.287 -0.447 0.000 0.931 109 K CB -0.044 32.096 32.500 -0.599 0.000 0.714 109 K HN 0.101 nan 8.250 nan 0.000 0.440 110 A N 0.490 123.054 122.820 -0.427 0.000 1.898 110 A HA -0.077 4.245 4.320 0.005 0.000 0.216 110 A C 2.205 179.544 177.584 -0.409 0.000 1.181 110 A CA 1.450 53.267 52.037 -0.366 0.000 0.620 110 A CB -0.520 18.237 19.000 -0.405 0.000 0.819 110 A HN 0.164 nan 8.150 nan 0.000 0.442 111 V N -0.986 118.556 119.914 -0.620 0.000 2.261 111 V HA -0.244 3.879 4.120 0.005 0.000 0.246 111 V C 2.314 178.254 176.094 -0.256 0.000 1.047 111 V CA 2.100 64.082 62.300 -0.530 0.000 1.015 111 V CB -1.090 30.345 31.823 -0.647 0.000 0.642 111 V HN 0.524 nan 8.190 nan 0.000 0.446 112 F N 1.065 120.884 119.950 -0.218 0.000 2.091 112 F HA -0.183 4.338 4.527 -0.010 0.000 0.299 112 F C 2.381 178.157 175.800 -0.040 0.000 1.103 112 F CA 1.749 59.699 58.000 -0.084 0.000 1.228 112 F CB -0.966 37.944 39.000 -0.150 0.000 0.984 112 F HN 0.201 nan 8.300 nan 0.000 0.477 113 N N -0.315 118.441 118.700 0.094 0.000 2.381 113 N HA -0.111 4.632 4.740 0.005 0.000 0.182 113 N C 1.553 177.071 175.510 0.014 0.000 1.025 113 N CA 1.369 54.446 53.050 0.045 0.000 0.888 113 N CB -0.483 37.990 38.487 -0.023 0.000 0.965 113 N HN 0.291 nan 8.380 nan 0.000 0.438 114 S N -0.544 115.118 115.700 -0.062 0.000 2.583 114 S HA 0.213 4.686 4.470 0.005 0.000 0.239 114 S C 1.536 176.071 174.600 -0.109 0.000 0.966 114 S CA -0.501 57.627 58.200 -0.119 0.000 0.973 114 S CB -0.334 62.717 63.200 -0.249 0.000 0.794 114 S HN 0.239 nan 8.310 nan 0.000 0.463 115 I N 1.858 122.476 120.570 0.080 0.000 2.248 115 I HA -0.258 3.915 4.170 0.005 0.000 0.248 115 I C 1.023 177.359 176.117 0.366 0.000 1.107 115 I CA 1.771 63.246 61.300 0.292 0.000 1.373 115 I CB -0.109 38.162 38.000 0.451 0.000 1.055 115 I HN 0.183 nan 8.210 nan 0.000 0.418 116 D N 0.194 120.736 120.400 0.237 0.000 2.350 116 D HA -0.089 4.554 4.640 0.005 0.000 0.216 116 D C 1.971 178.416 176.300 0.242 0.000 0.968 116 D CA 0.754 54.893 54.000 0.232 0.000 0.894 116 D CB 0.099 40.973 40.800 0.125 0.000 0.909 116 D HN 0.270 nan 8.370 nan 0.000 0.520 117 S N -0.667 115.097 115.700 0.106 0.000 2.540 117 S HA 0.088 4.561 4.470 0.005 0.000 0.218 117 S C 0.344 174.945 174.600 0.002 0.000 0.977 117 S CA -0.549 57.662 58.200 0.018 0.000 0.918 117 S CB 0.280 63.414 63.200 -0.109 0.000 0.806 117 S HN 0.272 nan 8.310 nan 0.000 0.496 118 W N 2.698 124.020 121.300 0.036 0.000 2.089 118 W HA 0.201 4.862 4.660 0.002 0.000 0.355 118 W C 0.874 177.279 176.519 -0.190 0.000 1.305 118 W CA -0.497 56.741 57.345 -0.179 0.000 1.281 118 W CB 0.261 29.430 29.460 -0.484 0.000 1.183 118 W HN 0.013 nan 8.180 nan 0.000 0.604 119 N N 1.508 120.279 118.700 0.117 0.000 2.437 119 N HA 0.042 4.785 4.740 0.005 0.000 0.243 119 N C -0.304 175.175 175.510 -0.050 0.000 1.041 119 N CA -0.143 52.961 53.050 0.089 0.000 0.940 119 N CB 0.186 38.746 38.487 0.121 0.000 1.133 119 N HN 0.349 nan 8.380 nan 0.000 0.506 120 Y N 2.384 122.789 120.300 0.175 0.000 2.529 120 Y HA -0.014 4.538 4.550 0.003 0.000 0.290 120 Y C 1.140 177.128 175.900 0.147 0.000 1.177 120 Y CA 0.304 58.482 58.100 0.130 0.000 1.305 120 Y CB -0.051 38.474 38.460 0.109 0.000 1.047 120 Y HN 0.641 nan 8.280 nan 0.000 0.522 121 Y N 0.180 120.548 120.300 0.113 0.000 2.314 121 Y HA 0.190 4.740 4.550 0.000 0.000 0.294 121 Y C 0.690 176.604 175.900 0.022 0.000 1.139 121 Y CA 0.288 58.428 58.100 0.066 0.000 1.162 121 Y CB 0.196 38.693 38.460 0.061 0.000 1.121 121 Y HN -0.107 nan 8.280 nan 0.000 0.529 122 N N 1.597 120.274 118.700 -0.038 0.000 2.558 122 N HA 0.139 4.882 4.740 0.005 0.000 0.233 122 N C -0.016 175.438 175.510 -0.093 0.000 1.038 122 N CA 0.108 53.074 53.050 -0.140 0.000 0.934 122 N CB 0.215 38.683 38.487 -0.031 0.000 1.175 122 N HN 0.461 nan 8.380 nan 0.000 0.512 123 L N 1.169 122.303 121.223 -0.148 0.000 2.622 123 L HA 0.025 4.367 4.340 0.005 0.000 0.233 123 L C 1.139 177.935 176.870 -0.124 0.000 1.156 123 L CA 0.437 55.191 54.840 -0.143 0.000 0.866 123 L CB -0.049 41.921 42.059 -0.148 0.000 0.980 123 L HN 0.382 nan 8.230 nan 0.000 0.448 124 S N -1.759 113.839 115.700 -0.170 0.000 2.540 124 S HA 0.018 4.491 4.470 0.005 0.000 0.218 124 S C 0.413 175.041 174.600 0.046 0.000 0.977 124 S CA -0.297 57.758 58.200 -0.242 0.000 0.918 124 S CB -0.115 62.808 63.200 -0.461 0.000 0.806 124 S HN 0.285 nan 8.310 nan 0.000 0.496 125 D N 1.937 122.382 120.400 0.075 0.000 2.338 125 D HA 0.130 4.773 4.640 0.005 0.000 0.255 125 D C 0.266 176.722 176.300 0.261 0.000 1.237 125 D CA -0.087 53.999 54.000 0.143 0.000 0.883 125 D CB 0.392 41.260 40.800 0.113 0.000 1.087 125 D HN 0.179 nan 8.370 nan 0.000 0.485 126 L N 3.440 124.834 121.223 0.285 0.000 2.791 126 L HA 0.096 4.439 4.340 0.005 0.000 0.239 126 L C 1.897 178.921 176.870 0.257 0.000 1.203 126 L CA -0.206 54.851 54.840 0.362 0.000 1.002 126 L CB -0.112 42.172 42.059 0.374 0.000 1.295 126 L HN 0.325 nan 8.230 nan 0.000 0.504 127 T N 0.758 115.411 114.554 0.166 0.000 2.737 127 T HA -0.237 4.116 4.350 0.005 0.000 0.269 127 T C 1.881 176.587 174.700 0.009 0.000 1.040 127 T CA 1.583 63.726 62.100 0.071 0.000 1.142 127 T CB -0.105 68.795 68.868 0.052 0.000 0.861 127 T HN 0.259 nan 8.240 nan 0.000 0.456 128 L N 0.930 122.123 121.223 -0.049 0.000 2.046 128 L HA 0.030 4.373 4.340 0.005 0.000 0.208 128 L C 2.104 178.869 176.870 -0.175 0.000 1.077 128 L CA 1.589 56.278 54.840 -0.253 0.000 0.747 128 L CB -0.739 40.886 42.059 -0.723 0.000 0.896 128 L HN 0.270 nan 8.230 nan 0.000 0.432 129 L N -1.046 120.168 121.223 -0.016 0.000 2.093 129 L HA -0.212 4.131 4.340 0.005 0.000 0.208 129 L C 2.631 179.648 176.870 0.245 0.000 1.085 129 L CA 1.233 56.197 54.840 0.206 0.000 0.755 129 L CB -0.649 41.665 42.059 0.424 0.000 0.904 129 L HN 0.406 nan 8.230 nan 0.000 0.435 130 Q N -0.445 119.402 119.800 0.077 0.000 2.096 130 Q HA -0.233 4.110 4.340 0.005 0.000 0.204 130 Q C 2.359 178.291 176.000 -0.112 0.000 0.982 130 Q CA 1.244 56.928 55.803 -0.198 0.000 0.850 130 Q CB -0.244 28.368 28.738 -0.211 0.000 0.901 130 Q HN 0.353 nan 8.270 nan 0.000 0.422 131 R N 1.165 121.626 120.500 -0.064 0.000 2.075 131 R HA -0.101 4.242 4.340 0.005 0.000 0.232 131 R C 2.025 178.306 176.300 -0.031 0.000 1.126 131 R CA 1.153 57.217 56.100 -0.059 0.000 0.963 131 R CB -0.263 29.991 30.300 -0.077 0.000 0.858 131 R HN 0.310 nan 8.270 nan 0.000 0.435 132 I N 0.871 121.430 120.570 -0.018 0.000 2.286 132 I HA -0.229 3.944 4.170 0.005 0.000 0.248 132 I C 2.571 178.779 176.117 0.152 0.000 1.115 132 I CA 1.227 62.541 61.300 0.022 0.000 1.392 132 I CB -0.363 37.610 38.000 -0.045 0.000 1.065 132 I HN 0.211 nan 8.210 nan 0.000 0.418 133 A N 0.755 123.696 122.820 0.202 0.000 1.873 133 A HA -0.114 4.209 4.320 0.005 0.000 0.215 133 A C 2.566 180.218 177.584 0.113 0.000 1.186 133 A CA 1.674 53.861 52.037 0.251 0.000 0.616 133 A CB -0.803 18.343 19.000 0.243 0.000 0.823 133 A HN 0.404 nan 8.150 nan 0.000 0.442 134 A N -0.103 122.729 122.820 0.019 0.000 1.883 134 A HA -0.094 4.229 4.320 0.005 0.000 0.217 134 A C 2.141 179.743 177.584 0.029 0.000 1.186 134 A CA 1.589 53.625 52.037 -0.000 0.000 0.624 134 A CB -0.715 18.262 19.000 -0.037 0.000 0.822 134 A HN 0.473 nan 8.150 nan 0.000 0.444 135 L N 0.495 121.738 121.223 0.033 0.000 2.191 135 L HA -0.143 4.200 4.340 0.005 0.000 0.212 135 L C 2.280 179.191 176.870 0.068 0.000 1.103 135 L CA 1.448 56.309 54.840 0.034 0.000 0.769 135 L CB -0.283 41.783 42.059 0.011 0.000 0.908 135 L HN 0.580 nan 8.230 nan 0.000 0.438 136 S N -1.938 113.835 115.700 0.122 0.000 2.597 136 S HA 0.097 4.570 4.470 0.005 0.000 0.224 136 S C 0.551 175.241 174.600 0.150 0.000 0.955 136 S CA -0.138 58.169 58.200 0.177 0.000 0.933 136 S CB -0.436 62.966 63.200 0.335 0.000 0.788 136 S HN 0.531 nan 8.310 nan 0.000 0.488 137 N N 0.183 118.939 118.700 0.093 0.000 2.714 137 N HA -0.167 4.576 4.740 0.005 0.000 0.250 137 N C -0.680 174.858 175.510 0.047 0.000 1.117 137 N CA 0.566 53.651 53.050 0.058 0.000 0.719 137 N CB -1.643 36.873 38.487 0.047 0.000 1.081 137 N HN 0.503 nan 8.380 nan 0.000 0.557 138 L N 1.243 122.506 121.223 0.066 0.000 2.361 138 L HA 0.203 4.546 4.340 0.005 0.000 0.278 138 L C 0.413 177.304 176.870 0.035 0.000 1.113 138 L CA 0.055 54.912 54.840 0.028 0.000 0.849 138 L CB 0.524 42.621 42.059 0.063 0.000 1.155 138 L HN -0.009 nan 8.230 nan 0.000 0.452 139 K N 3.162 123.572 120.400 0.017 0.000 2.355 139 K HA -0.025 4.298 4.320 0.005 0.000 0.270 139 K C 0.734 177.365 176.600 0.053 0.000 1.003 139 K CA -0.071 56.228 56.287 0.021 0.000 0.957 139 K CB 0.820 33.327 32.500 0.011 0.000 0.939 139 K HN 0.603 nan 8.250 nan 0.000 0.482 140 Q N 2.339 122.156 119.800 0.029 0.000 2.112 140 Q HA -0.237 4.106 4.340 0.005 0.000 0.206 140 Q C 1.223 177.294 176.000 0.118 0.000 0.987 140 Q CA 2.487 58.320 55.803 0.050 0.000 0.858 140 Q CB -0.149 28.587 28.738 -0.003 0.000 0.905 140 Q HN 0.738 nan 8.270 nan 0.000 0.420 141 D N -0.696 119.745 120.400 0.069 0.000 2.144 141 D HA -0.157 4.485 4.640 0.005 0.000 0.199 141 D C 1.593 177.930 176.300 0.062 0.000 0.984 141 D CA 1.622 55.658 54.000 0.060 0.000 0.834 141 D CB -0.782 40.037 40.800 0.030 0.000 0.955 141 D HN 0.318 nan 8.370 nan 0.000 0.465 142 A N -0.072 122.781 122.820 0.056 0.000 1.897 142 A HA 0.011 4.333 4.320 0.005 0.000 0.215 142 A C 2.136 179.749 177.584 0.049 0.000 1.181 142 A CA 1.072 53.122 52.037 0.021 0.000 0.620 142 A CB -1.251 17.738 19.000 -0.018 0.000 0.821 142 A HN 0.260 nan 8.150 nan 0.000 0.443 143 F N 1.651 121.578 119.950 -0.039 0.000 2.065 143 F HA -0.279 4.250 4.527 0.003 0.000 0.298 143 F C 2.065 177.860 175.800 -0.007 0.000 1.112 143 F CA 2.310 60.301 58.000 -0.016 0.000 1.212 143 F CB -0.210 38.797 39.000 0.012 0.000 0.975 143 F HN 0.210 nan 8.300 nan 0.000 0.476 144 N N 0.298 119.133 118.700 0.224 0.000 2.166 144 N HA -0.206 4.537 4.740 0.005 0.000 0.186 144 N C 1.799 177.290 175.510 -0.031 0.000 1.019 144 N CA 1.373 54.484 53.050 0.102 0.000 0.856 144 N CB -0.616 37.960 38.487 0.149 0.000 0.993 144 N HN 0.426 nan 8.380 nan 0.000 0.426 145 Q N 0.632 120.418 119.800 -0.025 0.000 2.050 145 Q HA -0.005 4.338 4.340 0.005 0.000 0.202 145 Q C 2.105 178.047 176.000 -0.097 0.000 0.980 145 Q CA 1.512 57.285 55.803 -0.049 0.000 0.840 145 Q CB -0.540 28.178 28.738 -0.033 0.000 0.898 145 Q HN 0.335 nan 8.270 nan 0.000 0.424 146 c N 0.137 118.655 118.600 -0.136 0.000 2.446 146 c HA -0.054 4.519 4.570 0.005 0.000 0.277 146 c C 2.405 176.367 174.090 -0.214 0.000 1.275 146 c CA 0.715 56.947 56.329 -0.163 0.000 1.727 146 c CB -1.259 41.148 42.510 -0.172 0.000 2.010 146 c HN 0.771 nan 8.230 nan 0.000 0.486 147 I N -0.690 119.687 120.570 -0.322 0.000 3.291 147 I HA 0.064 4.236 4.170 0.005 0.000 0.279 147 I C 1.170 177.167 176.117 -0.200 0.000 1.294 147 I CA 1.490 62.595 61.300 -0.324 0.000 1.428 147 I CB -0.531 37.172 38.000 -0.495 0.000 1.070 147 I HN 0.273 nan 8.210 nan 0.000 0.478 148 N N 0.687 119.300 118.700 -0.145 0.000 2.177 148 N HA 0.050 4.792 4.740 0.005 0.000 0.218 148 N C -0.219 175.241 175.510 -0.083 0.000 1.182 148 N CA 0.049 53.044 53.050 -0.090 0.000 0.882 148 N CB 0.304 38.760 38.487 -0.052 0.000 1.052 148 N HN 0.322 nan 8.380 nan 0.000 0.519 149 D N 2.042 122.381 120.400 -0.102 0.000 2.342 149 D HA -0.007 4.636 4.640 0.005 0.000 0.260 149 D C 1.162 177.403 176.300 -0.098 0.000 1.278 149 D CA 0.141 54.085 54.000 -0.094 0.000 0.910 149 D CB 0.988 41.726 40.800 -0.104 0.000 1.079 149 D HN 0.072 nan 8.370 nan 0.000 0.496 150 K N 3.812 124.166 120.400 -0.077 0.000 2.148 150 K HA -0.148 4.175 4.320 0.005 0.000 0.204 150 K C 1.432 177.983 176.600 -0.081 0.000 1.050 150 K CA 0.913 57.156 56.287 -0.073 0.000 0.942 150 K CB 0.258 32.727 32.500 -0.053 0.000 0.724 150 K HN 0.228 nan 8.250 nan 0.000 0.446 151 K N 0.381 120.733 120.400 -0.080 0.000 2.057 151 K HA -0.104 4.219 4.320 0.005 0.000 0.207 151 K C 2.030 178.558 176.600 -0.120 0.000 1.049 151 K CA 1.251 57.488 56.287 -0.083 0.000 0.931 151 K CB -0.048 32.410 32.500 -0.070 0.000 0.714 151 K HN 0.161 nan 8.250 nan 0.000 0.440 152 I N 1.178 121.652 120.570 -0.161 0.000 2.286 152 I HA -0.213 3.960 4.170 0.005 0.000 0.245 152 I C 2.418 178.402 176.117 -0.222 0.000 1.104 152 I CA 1.241 62.381 61.300 -0.267 0.000 1.397 152 I CB -0.791 37.003 38.000 -0.342 0.000 1.072 152 I HN 0.301 nan 8.210 nan 0.000 0.417 153 M N 0.749 120.251 119.600 -0.164 0.000 2.080 153 M HA -0.268 4.215 4.480 0.005 0.000 0.260 153 M C 1.730 177.965 176.300 -0.109 0.000 1.068 153 M CA 2.016 57.235 55.300 -0.135 0.000 1.109 153 M CB -0.205 32.326 32.600 -0.114 0.000 1.342 153 M HN 0.100 nan 8.290 nan 0.000 0.405 154 D N 0.379 120.721 120.400 -0.095 0.000 2.117 154 D HA -0.191 4.452 4.640 0.005 0.000 0.197 154 D C 1.836 178.095 176.300 -0.068 0.000 0.987 154 D CA 1.470 55.426 54.000 -0.074 0.000 0.829 154 D CB -0.396 40.367 40.800 -0.062 0.000 0.961 154 D HN 0.494 nan 8.370 nan 0.000 0.460 155 K N 0.708 121.060 120.400 -0.081 0.000 2.057 155 K HA -0.124 4.198 4.320 0.005 0.000 0.207 155 K C 2.195 178.774 176.600 -0.035 0.000 1.049 155 K CA 0.935 57.187 56.287 -0.059 0.000 0.931 155 K CB -0.211 32.244 32.500 -0.076 0.000 0.714 155 K HN 0.088 nan 8.250 nan 0.000 0.440 156 I N 0.825 121.363 120.570 -0.052 0.000 2.179 156 I HA -0.250 3.922 4.170 0.005 0.000 0.242 156 I C 2.258 178.356 176.117 -0.031 0.000 1.088 156 I CA 0.870 62.167 61.300 -0.005 0.000 1.357 156 I CB -0.081 37.899 38.000 -0.033 0.000 1.051 156 I HN 0.008 nan 8.210 nan 0.000 0.409 157 V N 0.897 120.772 119.914 -0.066 0.000 2.358 157 V HA -0.266 3.857 4.120 0.005 0.000 0.246 157 V C 1.919 177.969 176.094 -0.074 0.000 1.047 157 V CA 2.197 64.445 62.300 -0.088 0.000 1.035 157 V CB -0.904 30.866 31.823 -0.088 0.000 0.658 157 V HN 0.451 nan 8.190 nan 0.000 0.452 158 N N -0.023 118.648 118.700 -0.049 0.000 2.188 158 N HA -0.163 4.580 4.740 0.005 0.000 0.184 158 N C 1.497 176.999 175.510 -0.014 0.000 1.018 158 N CA 1.355 54.385 53.050 -0.034 0.000 0.858 158 N CB -0.126 38.345 38.487 -0.027 0.000 0.989 158 N HN 0.433 nan 8.380 nan 0.000 0.426 159 D N 0.620 121.026 120.400 0.010 0.000 2.144 159 D HA -0.163 4.480 4.640 0.005 0.000 0.199 159 D C 1.744 178.095 176.300 0.084 0.000 0.984 159 D CA 0.919 54.956 54.000 0.062 0.000 0.834 159 D CB -0.125 40.731 40.800 0.094 0.000 0.955 159 D HN 0.291 nan 8.370 nan 0.000 0.465 160 K N 0.883 121.291 120.400 0.013 0.000 2.032 160 K HA -0.155 4.168 4.320 0.005 0.000 0.209 160 K C 2.080 178.616 176.600 -0.107 0.000 1.048 160 K CA 1.902 58.122 56.287 -0.112 0.000 0.927 160 K CB -0.037 32.239 32.500 -0.374 0.000 0.712 160 K HN 0.141 nan 8.250 nan 0.000 0.441 161 S N 0.830 116.476 115.700 -0.090 0.000 2.402 161 S HA -0.146 4.327 4.470 0.005 0.000 0.229 161 S C 1.985 176.569 174.600 -0.027 0.000 1.021 161 S CA 0.910 59.073 58.200 -0.061 0.000 0.974 161 S CB -0.408 62.757 63.200 -0.057 0.000 0.800 161 S HN 0.340 nan 8.310 nan 0.000 0.484 162 L N 2.073 123.287 121.223 -0.015 0.000 2.093 162 L HA 0.200 4.543 4.340 0.005 0.000 0.208 162 L C 2.663 179.517 176.870 -0.027 0.000 1.085 162 L CA 1.593 56.426 54.840 -0.012 0.000 0.755 162 L CB -1.218 40.844 42.059 0.004 0.000 0.904 162 L HN 0.362 nan 8.230 nan 0.000 0.435 163 A N -0.494 122.315 122.820 -0.018 0.000 1.930 163 A HA -0.139 4.184 4.320 0.005 0.000 0.217 163 A C 2.256 179.801 177.584 -0.066 0.000 1.175 163 A CA 1.826 53.790 52.037 -0.121 0.000 0.627 163 A CB -0.765 18.031 19.000 -0.340 0.000 0.815 163 A HN 0.483 nan 8.150 nan 0.000 0.443 164 I N 0.201 120.795 120.570 0.038 0.000 2.179 164 I HA -0.260 3.913 4.170 0.005 0.000 0.242 164 I C 1.938 178.058 176.117 0.005 0.000 1.088 164 I CA 1.291 62.626 61.300 0.059 0.000 1.357 164 I CB -0.366 37.679 38.000 0.075 0.000 1.051 164 I HN 0.324 nan 8.210 nan 0.000 0.409 165 N N 0.393 119.085 118.700 -0.013 0.000 2.376 165 N HA -0.068 4.675 4.740 0.005 0.000 0.177 165 N C 1.587 177.073 175.510 -0.039 0.000 1.024 165 N CA 0.876 53.915 53.050 -0.018 0.000 0.893 165 N CB 0.062 38.539 38.487 -0.016 0.000 0.980 165 N HN 0.302 nan 8.380 nan 0.000 0.439 166 K N 0.225 120.579 120.400 -0.077 0.000 2.335 166 K HA 0.294 4.617 4.320 0.005 0.000 0.195 166 K C 1.524 177.959 176.600 -0.275 0.000 1.058 166 K CA 0.180 56.388 56.287 -0.132 0.000 0.988 166 K CB 0.641 33.066 32.500 -0.125 0.000 0.880 166 K HN 0.150 nan 8.250 nan 0.000 0.513 167 L N -0.341 120.730 121.223 -0.254 0.000 2.817 167 L HA 0.267 4.609 4.340 0.005 0.000 0.248 167 L C 0.510 177.347 176.870 -0.055 0.000 1.133 167 L CA 0.117 54.753 54.840 -0.341 0.000 0.935 167 L CB 0.406 42.302 42.059 -0.273 0.000 1.266 167 L HN 0.244 nan 8.230 nan 0.000 0.535 168 G N 2.081 110.869 108.800 -0.021 0.000 2.314 168 G HA2 -0.273 3.690 3.960 0.005 0.000 0.292 168 G HA3 -0.273 3.690 3.960 0.005 0.000 0.292 168 G C -0.018 174.892 174.900 0.017 0.000 1.059 168 G CA -0.019 45.105 45.100 0.041 0.000 0.982 168 G HN 0.292 nan 8.290 nan 0.000 0.505 169 I N 0.623 121.173 120.570 -0.033 0.000 2.365 169 I HA 0.447 4.620 4.170 0.005 0.000 0.291 169 I C 1.508 177.587 176.117 -0.064 0.000 1.004 169 I CA 0.176 61.395 61.300 -0.134 0.000 1.311 169 I CB 1.451 39.230 38.000 -0.367 0.000 1.401 169 I HN 0.410 nan 8.210 nan 0.000 0.491 170 T N 1.818 116.309 114.554 -0.105 0.000 3.429 170 T HA 0.302 4.655 4.350 0.005 0.000 0.212 170 T C 0.681 175.339 174.700 -0.070 0.000 0.980 170 T CA -0.010 62.081 62.100 -0.014 0.000 1.201 170 T CB -0.184 68.689 68.868 0.009 0.000 1.289 170 T HN 0.501 nan 8.240 nan 0.000 0.346 171 A N 3.468 126.244 122.820 -0.074 0.000 2.395 171 A HA 0.549 4.872 4.320 0.005 0.000 0.286 171 A C 0.808 178.298 177.584 -0.157 0.000 1.193 171 A CA -0.041 51.960 52.037 -0.061 0.000 0.852 171 A CB -0.705 18.283 19.000 -0.020 0.000 1.118 171 A HN 0.807 nan 8.150 nan 0.000 0.524 172 T N 2.250 116.699 114.554 -0.175 0.000 2.898 172 T HA 0.532 4.885 4.350 0.005 0.000 0.301 172 T C -2.290 172.389 174.700 -0.036 0.000 1.049 172 T CA -1.387 60.604 62.100 -0.182 0.000 1.095 172 T CB 0.949 69.755 68.868 -0.103 0.000 0.976 172 T HN 0.472 nan 8.240 nan 0.000 0.539 173 P HA 0.550 nan 4.420 nan 0.000 0.283 173 P C -1.066 176.092 177.300 -0.237 0.000 1.271 173 P CA -0.846 62.159 63.100 -0.158 0.000 0.841 173 P CB 1.030 32.633 31.700 -0.160 0.000 1.122 174 I N 1.458 121.810 120.570 -0.364 0.000 2.533 174 I HA 0.380 4.553 4.170 0.005 0.000 0.290 174 I C -0.436 175.396 176.117 -0.476 0.000 1.056 174 I CA -0.594 60.504 61.300 -0.336 0.000 1.057 174 I CB 1.312 39.131 38.000 -0.303 0.000 1.240 174 I HN 0.266 nan 8.210 nan 0.000 0.423 175 F N 5.442 125.318 119.950 -0.123 0.000 2.469 175 F HA 0.543 5.071 4.527 0.001 0.000 0.332 175 F C -0.338 175.361 175.800 -0.168 0.000 1.103 175 F CA -0.673 57.333 58.000 0.010 0.000 0.979 175 F CB 1.568 40.677 39.000 0.181 0.000 1.137 175 F HN 0.131 nan 8.300 nan 0.000 0.463 176 F N 3.686 123.884 119.950 0.414 0.000 2.426 176 F HA 0.596 5.128 4.527 0.007 0.000 0.348 176 F C -0.263 175.725 175.800 0.313 0.000 1.124 176 F CA -0.811 57.391 58.000 0.336 0.000 1.008 176 F CB 1.258 40.396 39.000 0.230 0.000 1.139 176 F HN 0.165 nan 8.300 nan 0.000 0.452 177 I N 5.078 125.923 120.570 0.459 0.000 2.418 177 I HA 0.479 4.652 4.170 0.005 0.000 0.287 177 I C -0.704 175.558 176.117 0.241 0.000 1.008 177 I CA -0.677 60.803 61.300 0.299 0.000 1.104 177 I CB 1.762 39.886 38.000 0.207 0.000 1.264 177 I HN 0.636 nan 8.210 nan 0.000 0.438 178 K N 5.442 125.946 120.400 0.174 0.000 2.533 178 K HA 0.610 4.933 4.320 0.005 0.000 0.284 178 K C -1.379 175.277 176.600 0.093 0.000 1.025 178 K CA -1.090 55.275 56.287 0.129 0.000 0.900 178 K CB 1.645 34.220 32.500 0.126 0.000 1.519 178 K HN 0.328 nan 8.250 nan 0.000 0.432 179 L N 1.630 122.895 121.223 0.069 0.000 2.453 179 L HA 0.101 4.444 4.340 0.005 0.000 0.272 179 L C 0.402 177.307 176.870 0.058 0.000 1.182 179 L CA -0.490 54.383 54.840 0.055 0.000 0.858 179 L CB 0.078 42.159 42.059 0.037 0.000 1.120 179 L HN 0.651 nan 8.230 nan 0.000 0.474 180 N N 2.315 121.050 118.700 0.058 0.000 3.178 180 N HA -0.000 4.743 4.740 0.005 0.000 0.300 180 N C -1.057 174.478 175.510 0.042 0.000 1.242 180 N CA -0.004 53.080 53.050 0.055 0.000 1.192 180 N CB -0.286 38.238 38.487 0.062 0.000 1.463 180 N HN 0.438 nan 8.380 nan 0.000 0.539 181 D N -0.065 120.358 120.400 0.039 0.000 2.505 181 D HA 0.207 4.850 4.640 0.005 0.000 0.250 181 D C -0.010 176.310 176.300 0.034 0.000 1.164 181 D CA -0.497 53.522 54.000 0.033 0.000 0.870 181 D CB 0.981 41.799 40.800 0.030 0.000 1.160 181 D HN 0.096 nan 8.370 nan 0.000 0.549 182 D N 2.756 123.175 120.400 0.031 0.000 2.348 182 D HA -0.064 4.579 4.640 0.005 0.000 0.216 182 D C 0.922 177.244 176.300 0.036 0.000 0.970 182 D CA 0.645 54.663 54.000 0.030 0.000 0.889 182 D CB 0.487 41.302 40.800 0.025 0.000 0.912 182 D HN 0.492 nan 8.370 nan 0.000 0.524 183 K N 0.029 120.452 120.400 0.038 0.000 2.361 183 K HA 0.132 4.455 4.320 0.005 0.000 0.194 183 K C 0.583 177.219 176.600 0.061 0.000 1.032 183 K CA 0.016 56.329 56.287 0.043 0.000 1.048 183 K CB 0.714 33.234 32.500 0.034 0.000 0.842 183 K HN -0.132 nan 8.250 nan 0.000 0.526 184 S N 0.499 116.236 115.700 0.063 0.000 2.616 184 S HA 0.214 4.686 4.470 0.005 0.000 0.277 184 S C -1.054 173.618 174.600 0.120 0.000 1.234 184 S CA -0.653 57.595 58.200 0.081 0.000 1.028 184 S CB 0.629 63.861 63.200 0.053 0.000 0.988 184 S HN 0.177 nan 8.310 nan 0.000 0.522 185 Y N 3.039 123.354 120.300 0.024 0.000 2.331 185 Y HA 0.687 5.240 4.550 0.006 0.000 0.338 185 Y C -0.877 175.043 175.900 0.033 0.000 0.992 185 Y CA -0.922 57.194 58.100 0.026 0.000 1.121 185 Y CB 0.464 38.937 38.460 0.022 0.000 1.184 185 Y HN 0.461 nan 8.280 nan 0.000 0.469 186 I N 5.848 125.983 120.570 -0.725 0.000 2.656 186 I HA 0.260 4.433 4.170 0.005 0.000 0.292 186 I C -0.945 174.789 176.117 -0.638 0.000 1.144 186 I CA -0.955 59.998 61.300 -0.579 0.000 1.038 186 I CB 2.326 40.208 38.000 -0.196 0.000 1.244 186 I HN 0.763 nan 8.210 nan 0.000 0.420 187 E N 5.719 125.634 120.200 -0.474 0.000 2.324 187 E HA 0.056 4.409 4.350 0.005 0.000 0.271 187 E C 0.928 177.438 176.600 -0.151 0.000 1.028 187 E CA -0.187 56.057 56.400 -0.259 0.000 0.890 187 E CB 0.619 30.222 29.700 -0.162 0.000 1.004 187 E HN 0.503 nan 8.360 nan 0.000 0.431 188 H N 3.750 122.793 119.070 -0.045 0.000 2.387 188 H HA -0.120 4.438 4.556 0.004 0.000 0.299 188 H C 0.778 176.210 175.328 0.173 0.000 1.099 188 H CA 1.096 57.175 56.048 0.052 0.000 1.315 188 H CB 0.135 29.895 29.762 -0.005 0.000 1.380 188 H HN 0.381 nan 8.280 nan 0.000 0.513 189 N N 1.368 119.840 118.700 -0.380 0.000 2.381 189 N HA -0.075 4.668 4.740 0.005 0.000 0.182 189 N C 1.588 177.044 175.510 -0.089 0.000 1.025 189 N CA 0.701 53.651 53.050 -0.167 0.000 0.888 189 N CB -0.108 38.231 38.487 -0.247 0.000 0.965 189 N HN 0.543 nan 8.380 nan 0.000 0.438 190 K N 0.316 120.667 120.400 -0.081 0.000 2.365 190 K HA 0.019 4.342 4.320 0.005 0.000 0.199 190 K C 1.214 177.800 176.600 -0.024 0.000 1.045 190 K CA 0.633 56.887 56.287 -0.056 0.000 0.962 190 K CB 0.378 32.846 32.500 -0.053 0.000 0.759 190 K HN 0.136 nan 8.250 nan 0.000 0.469 191 V N -1.758 118.186 119.914 0.049 0.000 3.176 191 V HA 0.246 4.369 4.120 0.005 0.000 0.332 191 V C 0.041 176.206 176.094 0.118 0.000 1.414 191 V CA -0.670 61.709 62.300 0.132 0.000 1.133 191 V CB -0.333 31.626 31.823 0.226 0.000 1.088 191 V HN -0.007 nan 8.190 nan 0.000 0.473 192 K N 1.409 121.747 120.400 -0.105 0.000 2.130 192 K HA 0.478 4.801 4.320 0.005 0.000 0.268 192 K C -1.013 175.262 176.600 -0.541 0.000 0.983 192 K CA -0.528 55.585 56.287 -0.290 0.000 0.893 192 K CB 0.654 33.047 32.500 -0.178 0.000 1.066 192 K HN 0.605 nan 8.250 nan 0.000 0.450 193 H N 1.571 120.624 119.070 -0.027 0.000 2.782 193 H HA 0.315 4.873 4.556 0.003 0.000 0.347 193 H C -0.487 174.886 175.328 0.075 0.000 1.038 193 H CA -0.941 55.155 56.048 0.080 0.000 1.255 193 H CB 2.076 31.978 29.762 0.233 0.000 1.623 193 H HN 0.842 nan 8.280 nan 0.000 0.525 194 G N 0.671 109.515 108.800 0.074 0.000 2.448 194 G HA2 0.557 4.520 3.960 0.005 0.000 0.324 194 G HA3 0.557 4.520 3.960 0.005 0.000 0.324 194 G C 0.157 175.073 174.900 0.027 0.000 1.203 194 G CA -0.176 44.947 45.100 0.039 0.000 0.954 194 G HN 0.874 nan 8.290 nan 0.000 0.480 195 G N -0.246 108.594 108.800 0.067 0.000 2.725 195 G HA2 -0.022 3.941 3.960 0.005 0.000 0.220 195 G HA3 -0.022 3.941 3.960 0.005 0.000 0.220 195 G C -0.311 174.631 174.900 0.070 0.000 1.357 195 G CA -0.210 44.939 45.100 0.082 0.000 0.866 195 G HN 1.479 nan 8.290 nan 0.000 0.548 196 Y N 1.852 122.127 120.300 -0.042 0.000 2.465 196 Y HA 0.525 5.078 4.550 0.005 0.000 0.331 196 Y C 0.518 176.307 175.900 -0.185 0.000 1.102 196 Y CA 0.222 58.272 58.100 -0.083 0.000 1.358 196 Y CB 0.548 38.952 38.460 -0.093 0.000 1.213 196 Y HN 0.404 nan 8.280 nan 0.000 0.525 197 K N 6.262 126.354 120.400 -0.512 0.000 2.316 197 K HA 0.182 4.504 4.320 0.005 0.000 0.251 197 K C -0.663 175.733 176.600 -0.339 0.000 0.934 197 K CA -0.838 55.132 56.287 -0.528 0.000 0.802 197 K CB 1.808 33.652 32.500 -1.093 0.000 1.171 197 K HN 0.858 nan 8.250 nan 0.000 0.426 198 E N 1.570 121.701 120.200 -0.115 0.000 2.371 198 E HA 0.028 4.381 4.350 0.005 0.000 0.257 198 E C 0.871 177.504 176.600 0.056 0.000 1.134 198 E CA -0.631 55.783 56.400 0.023 0.000 0.919 198 E CB 0.608 30.363 29.700 0.092 0.000 1.025 198 E HN 0.318 nan 8.360 nan 0.000 0.438 199 L N 1.784 123.048 121.223 0.068 0.000 2.013 199 L HA -0.238 4.105 4.340 0.005 0.000 0.212 199 L C 2.324 179.253 176.870 0.098 0.000 1.073 199 L CA 2.371 57.265 54.840 0.090 0.000 0.753 199 L CB -0.786 41.284 42.059 0.019 0.000 0.890 199 L HN 0.760 nan 8.230 nan 0.000 0.432 200 K N -1.480 118.956 120.400 0.060 0.000 2.152 200 K HA -0.284 4.039 4.320 0.005 0.000 0.206 200 K C 2.132 178.745 176.600 0.023 0.000 1.048 200 K CA 1.891 58.201 56.287 0.039 0.000 0.933 200 K CB -0.780 31.736 32.500 0.026 0.000 0.721 200 K HN 0.531 nan 8.250 nan 0.000 0.447 201 Y N -0.447 119.778 120.300 -0.125 0.000 2.097 201 Y HA -0.215 4.342 4.550 0.012 0.000 0.282 201 Y C 1.557 177.292 175.900 -0.275 0.000 1.152 201 Y CA 2.053 60.006 58.100 -0.245 0.000 1.136 201 Y CB -0.287 37.926 38.460 -0.410 0.000 0.975 201 Y HN 0.047 nan 8.280 nan 0.000 0.498 202 F N 0.238 120.209 119.950 0.035 0.000 2.206 202 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 202 F C 2.789 178.488 175.800 -0.168 0.000 1.090 202 F CA 1.742 59.667 58.000 -0.125 0.000 1.323 202 F CB -1.307 37.640 39.000 -0.090 0.000 1.028 202 F HN 0.206 nan 8.300 nan 0.000 0.492 203 T N -2.180 112.447 114.554 0.121 0.000 2.788 203 T HA -0.178 4.175 4.350 0.005 0.000 0.268 203 T C 1.892 176.598 174.700 0.010 0.000 1.044 203 T CA 1.526 63.703 62.100 0.128 0.000 1.139 203 T CB -0.524 68.437 68.868 0.154 0.000 0.867 203 T HN 0.079 nan 8.240 nan 0.000 0.454 204 N N 1.230 119.888 118.700 -0.071 0.000 2.084 204 N HA -0.024 4.719 4.740 0.005 0.000 0.190 204 N C 1.985 177.405 175.510 -0.150 0.000 1.030 204 N CA 1.169 54.151 53.050 -0.114 0.000 0.849 204 N CB -0.823 37.565 38.487 -0.165 0.000 1.012 204 N HN 0.323 nan 8.380 nan 0.000 0.423 205 V N 1.282 121.048 119.914 -0.247 0.000 2.307 205 V HA -0.142 3.980 4.120 0.005 0.000 0.245 205 V C 2.186 178.200 176.094 -0.133 0.000 1.045 205 V CA 1.233 63.403 62.300 -0.218 0.000 1.024 205 V CB -0.340 31.281 31.823 -0.336 0.000 0.651 205 V HN 0.225 nan 8.190 nan 0.000 0.449 206 I N -0.131 120.329 120.570 -0.184 0.000 2.286 206 I HA -0.164 4.009 4.170 0.005 0.000 0.245 206 I C 2.231 178.262 176.117 -0.143 0.000 1.104 206 I CA 1.279 62.412 61.300 -0.278 0.000 1.397 206 I CB -0.454 37.102 38.000 -0.740 0.000 1.072 206 I HN 0.280 nan 8.210 nan 0.000 0.417 207 D N 1.268 121.632 120.400 -0.060 0.000 2.123 207 D HA -0.167 4.476 4.640 0.005 0.000 0.196 207 D C 2.169 178.527 176.300 0.097 0.000 0.992 207 D CA 1.269 55.317 54.000 0.080 0.000 0.833 207 D CB -0.125 40.728 40.800 0.088 0.000 0.954 207 D HN 0.303 nan 8.370 nan 0.000 0.455 208 K N -0.151 120.267 120.400 0.031 0.000 2.057 208 K HA -0.078 4.245 4.320 0.005 0.000 0.206 208 K C 1.977 178.599 176.600 0.035 0.000 1.050 208 K CA 0.297 56.599 56.287 0.026 0.000 0.935 208 K CB -0.078 32.417 32.500 -0.008 0.000 0.715 208 K HN 0.024 nan 8.250 nan 0.000 0.439 209 L N 0.405 121.648 121.223 0.033 0.000 2.056 209 L HA -0.172 4.171 4.340 0.005 0.000 0.207 209 L C 2.198 179.110 176.870 0.069 0.000 1.078 209 L CA 1.604 56.469 54.840 0.041 0.000 0.749 209 L CB -0.689 41.391 42.059 0.035 0.000 0.901 209 L HN 0.166 nan 8.230 nan 0.000 0.433 210 Y N -0.202 120.084 120.300 -0.023 0.000 2.200 210 Y HA -0.100 4.453 4.550 0.005 0.000 0.290 210 Y C 2.263 178.169 175.900 0.009 0.000 1.137 210 Y CA 1.709 59.808 58.100 -0.001 0.000 1.163 210 Y CB -0.674 37.795 38.460 0.015 0.000 0.988 210 Y HN 0.161 nan 8.280 nan 0.000 0.518 211 G N 0.280 109.102 108.800 0.037 0.000 2.440 211 G HA2 -0.274 3.689 3.960 0.005 0.000 0.218 211 G HA3 -0.274 3.689 3.960 0.005 0.000 0.218 211 G C 1.679 176.518 174.900 -0.100 0.000 1.154 211 G CA 1.072 46.142 45.100 -0.051 0.000 0.767 211 G HN 0.393 nan 8.290 nan 0.000 0.552 212 K N 0.541 120.908 120.400 -0.055 0.000 2.057 212 K HA 0.083 4.406 4.320 0.005 0.000 0.206 212 K C 2.979 179.532 176.600 -0.080 0.000 1.050 212 K CA 0.896 57.154 56.287 -0.050 0.000 0.935 212 K CB -0.239 32.250 32.500 -0.018 0.000 0.715 212 K HN 0.259 nan 8.250 nan 0.000 0.439 213 A N 1.676 124.433 122.820 -0.105 0.000 1.883 213 A HA -0.198 4.125 4.320 0.005 0.000 0.217 213 A C 2.053 179.534 177.584 -0.172 0.000 1.186 213 A CA 1.496 53.462 52.037 -0.119 0.000 0.624 213 A CB -0.506 18.428 19.000 -0.110 0.000 0.822 213 A HN 0.108 nan 8.150 nan 0.000 0.444 214 I N -0.234 120.154 120.570 -0.303 0.000 2.252 214 I HA -0.151 4.022 4.170 0.005 0.000 0.245 214 I C 2.560 178.590 176.117 -0.145 0.000 1.102 214 I CA 0.901 62.036 61.300 -0.276 0.000 1.385 214 I CB -1.356 36.400 38.000 -0.406 0.000 1.064 214 I HN 0.130 nan 8.210 nan 0.000 0.414 215 V N 0.909 120.751 119.914 -0.119 0.000 2.287 215 V HA -0.308 3.815 4.120 0.005 0.000 0.248 215 V C 2.628 178.690 176.094 -0.052 0.000 1.053 215 V CA 1.971 64.230 62.300 -0.069 0.000 1.027 215 V CB -0.690 31.102 31.823 -0.052 0.000 0.646 215 V HN 0.395 nan 8.190 nan 0.000 0.447 216 K N -0.308 120.060 120.400 -0.054 0.000 2.057 216 K HA -0.140 4.183 4.320 0.005 0.000 0.207 216 K C 2.073 178.653 176.600 -0.032 0.000 1.049 216 K CA 1.484 57.750 56.287 -0.035 0.000 0.931 216 K CB -0.202 32.280 32.500 -0.030 0.000 0.714 216 K HN 0.387 nan 8.250 nan 0.000 0.440 217 L N 0.544 121.740 121.223 -0.046 0.000 2.201 217 L HA -0.082 4.261 4.340 0.005 0.000 0.212 217 L C 1.138 177.990 176.870 -0.029 0.000 1.105 217 L CA 0.739 55.557 54.840 -0.035 0.000 0.775 217 L CB -0.142 41.890 42.059 -0.045 0.000 0.913 217 L HN 0.243 nan 8.230 nan 0.000 0.440 218 E N 0.000 120.179 120.200 -0.035 0.000 2.725 218 E HA 0.000 4.353 4.350 0.005 0.000 0.291 218 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 218 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440