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 2e6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT LAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.366 55.300 0.109 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 R N 1.829 122.419 120.500 0.151 0.000 2.445 2 R HA 0.844 5.180 4.340 -0.005 0.000 0.308 2 R C -1.356 175.064 176.300 0.200 0.000 0.961 2 R CA -0.557 55.685 56.100 0.236 0.000 0.862 2 R CB 2.027 32.484 30.300 0.262 0.000 1.144 2 R HN 0.665 nan 8.270 nan 0.000 0.447 3 I N 3.709 124.409 120.570 0.217 0.000 2.436 3 I HA 0.272 4.439 4.170 -0.005 0.000 0.289 3 I C -0.944 175.264 176.117 0.151 0.000 1.010 3 I CA -1.086 60.298 61.300 0.140 0.000 1.098 3 I CB 1.896 39.938 38.000 0.070 0.000 1.266 3 I HN 0.293 nan 8.210 nan 0.000 0.434 4 L N 8.148 129.444 121.223 0.122 0.000 2.264 4 L HA 0.568 4.905 4.340 -0.005 0.000 0.289 4 L C -0.715 176.163 176.870 0.013 0.000 1.044 4 L CA -0.187 54.716 54.840 0.104 0.000 0.807 4 L CB 1.377 43.521 42.059 0.143 0.000 1.192 4 L HN 0.339 nan 8.230 nan 0.000 0.425 5 V N 4.889 124.757 119.914 -0.077 0.000 2.459 5 V HA 0.734 4.850 4.120 -0.005 0.000 0.295 5 V C 0.173 176.173 176.094 -0.156 0.000 1.029 5 V CA -0.255 61.950 62.300 -0.158 0.000 0.874 5 V CB 1.516 33.148 31.823 -0.318 0.000 0.985 5 V HN 0.928 nan 8.190 nan 0.000 0.438 6 T N 3.394 117.873 114.554 -0.125 0.000 2.681 6 T HA 0.681 5.028 4.350 -0.005 0.000 0.296 6 T C -1.411 173.220 174.700 -0.114 0.000 1.157 6 T CA -0.391 61.645 62.100 -0.107 0.000 1.025 6 T CB 1.933 70.788 68.868 -0.022 0.000 1.441 6 T HN 0.974 nan 8.240 nan 0.000 0.504 7 N N -0.044 118.605 118.700 -0.085 0.000 3.441 7 N HA 0.282 5.019 4.740 -0.005 0.000 0.313 7 N C -1.098 174.394 175.510 -0.029 0.000 1.526 7 N CA -0.084 52.928 53.050 -0.063 0.000 0.871 7 N CB 0.260 38.686 38.487 -0.102 0.000 1.779 7 N HN 0.623 nan 8.380 nan 0.000 0.529 8 D N -2.324 118.068 120.400 -0.013 0.000 2.500 8 D HA 0.179 4.815 4.640 -0.005 0.000 0.217 8 D C -0.370 175.958 176.300 0.046 0.000 1.159 8 D CA 0.139 54.151 54.000 0.019 0.000 0.828 8 D CB -0.029 40.768 40.800 -0.004 0.000 1.039 8 D HN 0.380 nan 8.370 nan 0.000 0.512 9 D N 0.971 121.391 120.400 0.033 0.000 2.347 9 D HA 0.271 4.908 4.640 -0.005 0.000 0.213 9 D C 1.213 177.557 176.300 0.073 0.000 0.985 9 D CA 1.404 55.440 54.000 0.060 0.000 0.879 9 D CB 0.613 41.450 40.800 0.061 0.000 0.919 9 D HN 0.489 nan 8.370 nan 0.000 0.526 10 G N 0.617 109.439 108.800 0.037 0.000 2.629 10 G HA2 -0.229 3.727 3.960 -0.005 0.000 0.686 10 G HA3 -0.229 3.727 3.960 -0.005 0.000 0.686 10 G C 0.447 175.337 174.900 -0.016 0.000 1.232 10 G CA -0.376 44.747 45.100 0.039 0.000 0.803 10 G HN 0.117 nan 8.290 nan 0.000 0.638 11 I N 0.112 120.614 120.570 -0.114 0.000 2.657 11 I HA -0.037 4.130 4.170 -0.005 0.000 0.261 11 I C 1.953 178.017 176.117 -0.089 0.000 1.212 11 I CA 1.756 62.920 61.300 -0.227 0.000 1.453 11 I CB -0.189 37.472 38.000 -0.564 0.000 1.092 11 I HN 0.545 nan 8.210 nan 0.000 0.452 12 Y N -1.066 119.357 120.300 0.205 0.000 2.462 12 Y HA 0.246 4.793 4.550 -0.005 0.000 0.261 12 Y C 1.655 177.719 175.900 0.274 0.000 1.146 12 Y CA 0.101 58.363 58.100 0.271 0.000 1.283 12 Y CB -0.180 38.383 38.460 0.170 0.000 1.090 12 Y HN 0.007 nan 8.280 nan 0.000 0.526 13 S N 2.917 118.790 115.700 0.290 0.000 2.533 13 S HA 0.021 4.488 4.470 -0.005 0.000 0.282 13 S C -1.187 173.544 174.600 0.219 0.000 1.304 13 S CA -1.299 57.023 58.200 0.203 0.000 1.063 13 S CB 0.728 63.979 63.200 0.085 0.000 0.881 13 S HN 0.121 nan 8.310 nan 0.000 0.493 14 P HA 0.015 nan 4.420 nan 0.000 0.223 14 P C 1.484 178.652 177.300 -0.220 0.000 1.151 14 P CA 1.075 64.284 63.100 0.181 0.000 0.787 14 P CB -0.315 31.545 31.700 0.267 0.000 0.788 15 G N 0.802 109.442 108.800 -0.267 0.000 2.422 15 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.218 15 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.218 15 G C 1.505 176.101 174.900 -0.507 0.000 1.146 15 G CA 0.541 45.269 45.100 -0.619 0.000 0.769 15 G HN 0.257 nan 8.290 nan 0.000 0.547 16 L N -0.532 120.448 121.223 -0.405 0.000 2.017 16 L HA 0.068 4.405 4.340 -0.005 0.000 0.208 16 L C 2.486 178.908 176.870 -0.745 0.000 1.073 16 L CA 1.587 56.068 54.840 -0.599 0.000 0.745 16 L CB -0.600 41.002 42.059 -0.761 0.000 0.894 16 L HN 0.402 nan 8.230 nan 0.000 0.432 17 W N -0.606 120.557 121.300 -0.229 0.000 2.465 17 W HA 0.062 4.719 4.660 -0.005 0.000 0.268 17 W C 2.457 178.842 176.519 -0.223 0.000 1.242 17 W CA 0.835 58.064 57.345 -0.193 0.000 1.248 17 W CB -0.633 28.791 29.460 -0.059 0.000 1.118 17 W HN 0.264 nan 8.180 nan 0.000 0.587 18 A N 0.168 122.843 122.820 -0.242 0.000 1.898 18 A HA -0.134 4.183 4.320 -0.005 0.000 0.216 18 A C 1.923 179.361 177.584 -0.243 0.000 1.181 18 A CA 1.373 53.244 52.037 -0.276 0.000 0.620 18 A CB -0.861 17.694 19.000 -0.741 0.000 0.819 18 A HN 0.239 nan 8.150 nan 0.000 0.442 19 L N -0.188 120.821 121.223 -0.357 0.000 2.056 19 L HA -0.005 4.332 4.340 -0.005 0.000 0.207 19 L C 2.643 179.305 176.870 -0.347 0.000 1.078 19 L CA 2.043 56.661 54.840 -0.371 0.000 0.749 19 L CB -0.853 40.952 42.059 -0.424 0.000 0.901 19 L HN 0.341 nan 8.230 nan 0.000 0.433 20 A N -0.920 121.635 122.820 -0.443 0.000 1.902 20 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 20 A C 2.324 179.658 177.584 -0.417 0.000 1.181 20 A CA 1.742 53.390 52.037 -0.649 0.000 0.623 20 A CB -0.701 17.634 19.000 -1.109 0.000 0.818 20 A HN 0.537 nan 8.150 nan 0.000 0.443 21 E N 0.331 120.475 120.200 -0.093 0.000 2.072 21 E HA -0.129 4.218 4.350 -0.005 0.000 0.191 21 E C 2.221 178.880 176.600 0.097 0.000 0.985 21 E CA 1.270 57.790 56.400 0.201 0.000 0.801 21 E CB -0.330 29.503 29.700 0.222 0.000 0.750 21 E HN 0.455 nan 8.360 nan 0.000 0.452 22 A N 1.312 124.148 122.820 0.028 0.000 1.902 22 A HA -0.068 4.249 4.320 -0.005 0.000 0.217 22 A C 2.440 180.123 177.584 0.164 0.000 1.181 22 A CA 2.153 54.235 52.037 0.075 0.000 0.623 22 A CB -0.732 18.287 19.000 0.032 0.000 0.818 22 A HN 0.347 nan 8.150 nan 0.000 0.443 23 A N 0.344 123.204 122.820 0.067 0.000 1.972 23 A HA -0.064 4.253 4.320 -0.005 0.000 0.219 23 A C 2.394 180.090 177.584 0.187 0.000 1.169 23 A CA 2.086 54.214 52.037 0.152 0.000 0.635 23 A CB -0.933 18.043 19.000 -0.040 0.000 0.810 23 A HN 1.064 nan 8.150 nan 0.000 0.446 24 S N -0.646 115.118 115.700 0.107 0.000 2.500 24 S HA -0.147 4.320 4.470 -0.005 0.000 0.239 24 S C 1.455 176.068 174.600 0.020 0.000 0.989 24 S CA 1.121 59.391 58.200 0.116 0.000 0.951 24 S CB -0.312 63.049 63.200 0.267 0.000 0.759 24 S HN 0.574 nan 8.310 nan 0.000 0.523 25 Q N -0.157 119.599 119.800 -0.074 0.000 2.472 25 Q HA 0.211 4.547 4.340 -0.005 0.000 0.208 25 Q C 0.449 176.100 176.000 -0.581 0.000 0.958 25 Q CA 0.641 56.232 55.803 -0.354 0.000 0.932 25 Q CB -0.374 28.049 28.738 -0.525 0.000 1.007 25 Q HN 0.785 nan 8.270 nan 0.000 0.508 26 F N -1.005 118.955 119.950 0.016 0.000 2.728 26 F HA 0.440 4.964 4.527 -0.006 0.000 0.314 26 F C 1.161 176.980 175.800 0.031 0.000 1.094 26 F CA 0.160 58.175 58.000 0.026 0.000 1.217 26 F CB 1.180 40.202 39.000 0.036 0.000 1.056 26 F HN -0.020 nan 8.300 nan 0.000 0.577 27 G N -0.125 108.766 108.800 0.151 0.000 2.321 27 G HA2 0.317 4.274 3.960 -0.005 0.000 0.296 27 G HA3 0.317 4.274 3.960 -0.005 0.000 0.296 27 G C -1.679 173.252 174.900 0.051 0.000 1.287 27 G CA -1.029 44.136 45.100 0.107 0.000 0.846 27 G HN -0.053 nan 8.290 nan 0.000 0.508 28 E N -0.618 119.602 120.200 0.033 0.000 2.289 28 E HA 0.478 4.825 4.350 -0.005 0.000 0.278 28 E C -0.329 176.114 176.600 -0.261 0.000 1.032 28 E CA -0.332 56.005 56.400 -0.105 0.000 0.854 28 E CB 2.119 31.800 29.700 -0.030 0.000 1.046 28 E HN 0.301 nan 8.360 nan 0.000 0.409 29 V N 4.412 124.067 119.914 -0.432 0.000 2.513 29 V HA 0.446 4.563 4.120 -0.005 0.000 0.299 29 V C -0.817 174.749 176.094 -0.881 0.000 1.035 29 V CA -0.660 61.367 62.300 -0.454 0.000 0.889 29 V CB 0.545 32.207 31.823 -0.268 0.000 0.988 29 V HN 0.505 nan 8.190 nan 0.000 0.440 30 F N 2.808 122.577 119.950 -0.300 0.000 2.551 30 F HA 0.736 5.261 4.527 -0.004 0.000 0.316 30 F C -0.143 175.370 175.800 -0.478 0.000 1.089 30 F CA -1.003 56.608 58.000 -0.649 0.000 0.915 30 F CB 2.042 40.204 39.000 -1.397 0.000 1.186 30 F HN 0.136 nan 8.300 nan 0.000 0.456 31 V N 1.969 121.763 119.914 -0.200 0.000 2.555 31 V HA 0.869 4.986 4.120 -0.005 0.000 0.302 31 V C -0.670 175.552 176.094 0.213 0.000 1.038 31 V CA -0.821 61.438 62.300 -0.068 0.000 0.887 31 V CB 1.629 33.342 31.823 -0.183 0.000 0.991 31 V HN 0.915 nan 8.190 nan 0.000 0.434 32 A N 3.712 126.628 122.820 0.160 0.000 2.446 32 A HA 0.935 5.251 4.320 -0.005 0.000 0.282 32 A C -0.453 177.173 177.584 0.069 0.000 1.102 32 A CA -0.039 52.132 52.037 0.223 0.000 0.737 32 A CB 1.327 20.486 19.000 0.264 0.000 1.212 32 A HN 1.401 nan 8.150 nan 0.000 0.434 33 A N 3.692 126.534 122.820 0.036 0.000 2.469 33 A HA 1.010 5.327 4.320 -0.005 0.000 0.299 33 A C -3.077 174.511 177.584 0.006 0.000 1.098 33 A CA -1.983 50.039 52.037 -0.026 0.000 0.737 33 A CB 1.353 20.277 19.000 -0.125 0.000 1.312 33 A HN 0.528 nan 8.150 nan 0.000 0.414 34 P HA 0.040 nan 4.420 nan 0.000 0.269 34 P C -0.240 177.089 177.300 0.048 0.000 1.209 34 P CA 0.417 63.546 63.100 0.049 0.000 0.776 34 P CB 0.860 32.599 31.700 0.066 0.000 0.876 35 D N 1.188 121.637 120.400 0.082 0.000 2.219 35 D HA -0.061 4.576 4.640 -0.005 0.000 0.205 35 D C 0.218 176.598 176.300 0.133 0.000 0.970 35 D CA 1.523 55.589 54.000 0.109 0.000 0.851 35 D CB 0.287 41.178 40.800 0.152 0.000 0.943 35 D HN 0.305 nan 8.370 nan 0.000 0.488 44 A N 1.197 124.071 122.820 0.089 0.000 2.257 44 A HA 0.498 4.815 4.320 -0.005 0.000 0.289 44 A C 0.487 178.083 177.584 0.020 0.000 1.095 44 A CA -0.471 51.591 52.037 0.042 0.000 0.836 44 A CB 0.619 19.635 19.000 0.027 0.000 1.111 44 A HN 0.302 nan 8.150 nan 0.000 0.497 45 I N 0.455 121.027 120.570 0.004 0.000 2.710 45 I HA 0.076 4.243 4.170 -0.005 0.000 0.286 45 I C 0.020 176.118 176.117 -0.031 0.000 1.181 45 I CA 0.329 61.630 61.300 0.002 0.000 1.430 45 I CB 0.742 38.762 38.000 0.033 0.000 1.367 45 I HN 0.608 nan 8.210 nan 0.000 0.577 46 T N 8.566 123.075 114.554 -0.075 0.000 2.723 46 T HA 0.268 4.614 4.350 -0.005 0.000 0.297 46 T C 1.111 175.698 174.700 -0.188 0.000 0.925 46 T CA -0.247 61.750 62.100 -0.172 0.000 1.030 46 T CB 0.406 69.090 68.868 -0.306 0.000 0.905 46 T HN 0.582 nan 8.240 nan 0.000 0.502 47 I N 0.881 121.367 120.570 -0.139 0.000 4.032 47 I HA 0.365 4.532 4.170 -0.005 0.000 0.313 47 I C 2.235 178.307 176.117 -0.076 0.000 1.272 47 I CA -0.140 61.103 61.300 -0.094 0.000 1.307 47 I CB -0.274 37.702 38.000 -0.041 0.000 1.155 47 I HN 0.538 nan 8.210 nan 0.000 0.431 48 A N 2.077 124.862 122.820 -0.057 0.000 2.024 48 A HA -0.107 4.210 4.320 -0.005 0.000 0.220 48 A C 1.146 178.802 177.584 0.121 0.000 1.164 48 A CA 1.792 53.859 52.037 0.050 0.000 0.643 48 A CB -0.860 18.218 19.000 0.130 0.000 0.806 48 A HN 0.841 nan 8.150 nan 0.000 0.451 49 H N -3.508 115.561 119.070 -0.002 0.000 2.947 49 H HA 0.595 5.148 4.556 -0.005 0.000 0.290 49 H C -3.295 172.027 175.328 -0.010 0.000 1.430 49 H CA -1.582 54.464 56.048 -0.003 0.000 1.189 49 H CB 0.126 29.889 29.762 0.003 0.000 1.875 49 H HN 0.075 nan 8.280 nan 0.000 0.568 50 P HA 0.387 nan 4.420 nan 0.000 0.317 50 P C -0.633 176.661 177.300 -0.010 0.000 1.307 50 P CA -0.668 62.425 63.100 -0.011 0.000 0.749 50 P CB 1.508 33.219 31.700 0.018 0.000 1.377 51 V N 0.126 120.018 119.914 -0.036 0.000 2.686 51 V HA 0.379 4.496 4.120 -0.005 0.000 0.306 51 V C 0.172 176.233 176.094 -0.056 0.000 1.065 51 V CA -0.802 61.480 62.300 -0.029 0.000 0.894 51 V CB 2.010 33.790 31.823 -0.071 0.000 1.004 51 V HN 0.442 nan 8.190 nan 0.000 0.424 52 R N 2.659 123.129 120.500 -0.048 0.000 2.486 52 R HA 0.899 5.235 4.340 -0.005 0.000 0.286 52 R C -0.391 175.706 176.300 -0.338 0.000 0.999 52 R CA -0.438 55.551 56.100 -0.185 0.000 0.993 52 R CB 1.966 32.233 30.300 -0.054 0.000 1.084 52 R HN 0.853 nan 8.270 nan 0.000 0.487 53 A N 2.331 124.787 122.820 -0.606 0.000 2.549 53 A HA 0.707 5.023 4.320 -0.005 0.000 0.297 53 A C -1.810 175.430 177.584 -0.573 0.000 1.061 53 A CA -0.700 51.099 52.037 -0.397 0.000 0.690 53 A CB 1.407 20.353 19.000 -0.091 0.000 1.287 53 A HN 0.612 nan 8.150 nan 0.000 0.402 54 Y N 0.216 120.702 120.300 0.309 0.000 2.457 54 Y HA 0.531 5.078 4.550 -0.005 0.000 0.343 54 Y C -2.596 173.255 175.900 -0.081 0.000 0.994 54 Y CA -2.534 55.664 58.100 0.164 0.000 1.031 54 Y CB 1.827 40.361 38.460 0.123 0.000 1.246 54 Y HN 0.434 nan 8.280 nan 0.000 0.449 55 P HA 0.031 nan 4.420 nan 0.000 0.266 55 P C -0.985 176.275 177.300 -0.067 0.000 1.195 55 P CA 0.588 63.347 63.100 -0.568 0.000 0.768 55 P CB 0.317 31.814 31.700 -0.339 0.000 0.838 56 H N 2.399 121.414 119.070 -0.092 0.000 2.865 56 H HA 0.443 4.996 4.556 -0.006 0.000 0.362 56 H C -2.591 172.769 175.328 0.055 0.000 1.114 56 H CA -2.109 53.955 56.048 0.026 0.000 1.208 56 H CB 1.531 31.337 29.762 0.074 0.000 1.727 56 H HN 0.252 nan 8.280 nan 0.000 0.534 57 P HA 0.127 nan 4.420 nan 0.000 0.278 57 P C -0.706 176.523 177.300 -0.118 0.000 1.238 57 P CA -0.508 62.507 63.100 -0.141 0.000 0.794 57 P CB 1.281 32.858 31.700 -0.205 0.000 0.955 58 S N 2.884 118.511 115.700 -0.121 0.000 2.601 58 S HA 0.371 4.837 4.470 -0.005 0.000 0.271 58 S C -2.057 172.232 174.600 -0.519 0.000 1.305 58 S CA -1.349 56.549 58.200 -0.502 0.000 1.022 58 S CB -0.483 62.548 63.200 -0.281 0.000 0.940 58 S HN 0.412 nan 8.310 nan 0.000 0.525 59 P HA 0.018 nan 4.420 nan 0.000 0.262 59 P C -0.263 176.863 177.300 -0.289 0.000 1.182 59 P CA -0.319 62.485 63.100 -0.493 0.000 0.761 59 P CB 0.222 31.550 31.700 -0.620 0.000 0.795 60 L N 4.328 125.411 121.223 -0.233 0.000 2.506 60 L HA -0.031 4.305 4.340 -0.005 0.000 0.281 60 L C 1.552 178.268 176.870 -0.256 0.000 1.228 60 L CA 0.853 55.496 54.840 -0.327 0.000 0.850 60 L CB -1.325 40.472 42.059 -0.437 0.000 1.110 60 L HN 0.687 nan 8.230 nan 0.000 0.496 61 H N -0.983 118.056 119.070 -0.052 0.000 2.886 61 H HA -0.127 4.426 4.556 -0.005 0.000 0.294 61 H C 0.033 175.345 175.328 -0.026 0.000 1.246 61 H CA 0.751 56.780 56.048 -0.032 0.000 1.142 61 H CB -1.390 28.362 29.762 -0.016 0.000 1.358 61 H HN 0.691 nan 8.280 nan 0.000 0.406 62 A N -0.175 122.653 122.820 0.013 0.000 2.547 62 A HA 0.633 4.950 4.320 -0.005 0.000 0.297 62 A C -2.431 175.125 177.584 -0.047 0.000 1.056 62 A CA -1.399 50.651 52.037 0.020 0.000 0.688 62 A CB 1.523 20.532 19.000 0.015 0.000 1.282 62 A HN -0.040 nan 8.150 nan 0.000 0.400 63 P HA 0.013 nan 4.420 nan 0.000 0.269 63 P C -0.528 176.494 177.300 -0.463 0.000 1.205 63 P CA 0.304 63.236 63.100 -0.279 0.000 0.780 63 P CB 0.198 31.679 31.700 -0.365 0.000 0.858 64 H N 2.320 121.059 119.070 -0.550 0.000 2.502 64 H HA 0.361 4.914 4.556 -0.006 0.000 0.327 64 H C -1.112 173.839 175.328 -0.628 0.000 1.099 64 H CA -0.234 55.554 56.048 -0.433 0.000 1.323 64 H CB 0.251 29.872 29.762 -0.235 0.000 1.450 64 H HN 0.183 nan 8.280 nan 0.000 0.502 65 F N 4.287 123.811 119.950 -0.710 0.000 2.556 65 F HA 0.319 4.843 4.527 -0.006 0.000 0.314 65 F C -2.123 173.379 175.800 -0.496 0.000 1.106 65 F CA -2.483 55.246 58.000 -0.451 0.000 0.911 65 F CB 1.696 40.638 39.000 -0.096 0.000 1.190 65 F HN 0.470 nan 8.300 nan 0.000 0.448 66 P HA 0.361 nan 4.420 nan 0.000 0.268 66 P C -1.129 176.312 177.300 0.235 0.000 1.204 66 P CA 0.105 63.298 63.100 0.157 0.000 0.768 66 P CB 0.746 32.637 31.700 0.318 0.000 0.842 67 A N 3.041 126.081 122.820 0.366 0.000 2.574 67 A HA 0.717 5.034 4.320 -0.005 0.000 0.297 67 A C -1.942 175.893 177.584 0.417 0.000 1.062 67 A CA -0.381 51.925 52.037 0.449 0.000 0.686 67 A CB 1.109 20.381 19.000 0.454 0.000 1.285 67 A HN 0.377 nan 8.150 nan 0.000 0.403 68 Y N 0.574 121.094 120.300 0.367 0.000 2.442 68 Y HA 0.589 5.137 4.550 -0.004 0.000 0.344 68 Y C 0.509 176.514 175.900 0.174 0.000 0.976 68 Y CA -0.516 57.747 58.100 0.272 0.000 1.040 68 Y CB 2.096 40.674 38.460 0.197 0.000 1.228 68 Y HN 0.803 nan 8.280 nan 0.000 0.451 69 R N 1.826 122.488 120.500 0.268 0.000 2.294 69 R HA 0.807 5.144 4.340 -0.005 0.000 0.319 69 R C -1.793 174.617 176.300 0.182 0.000 0.984 69 R CA -0.736 55.439 56.100 0.125 0.000 0.861 69 R CB 1.097 31.392 30.300 -0.009 0.000 1.104 69 R HN 0.364 nan 8.270 nan 0.000 0.451 70 V N 3.890 123.877 119.914 0.121 0.000 2.435 70 V HA 0.352 4.469 4.120 -0.005 0.000 0.290 70 V C 0.513 176.661 176.094 0.091 0.000 1.030 70 V CA -1.001 61.349 62.300 0.084 0.000 0.881 70 V CB 1.581 33.438 31.823 0.057 0.000 0.983 70 V HN 0.768 nan 8.190 nan 0.000 0.445 71 R N 3.230 123.782 120.500 0.087 0.000 3.657 71 R HA 0.552 4.889 4.340 -0.005 0.000 0.220 71 R C 0.471 176.828 176.300 0.094 0.000 1.548 71 R CA 0.079 56.249 56.100 0.117 0.000 1.465 71 R CB 0.398 30.793 30.300 0.158 0.000 1.330 71 R HN 0.969 nan 8.270 nan 0.000 0.707 72 G N -0.455 108.393 108.800 0.080 0.000 2.570 72 G HA2 0.135 4.092 3.960 -0.005 0.000 0.310 72 G HA3 0.135 4.092 3.960 -0.005 0.000 0.310 72 G C -0.592 174.351 174.900 0.071 0.000 1.266 72 G CA -0.596 44.544 45.100 0.068 0.000 0.825 72 G HN 0.205 nan 8.290 nan 0.000 0.483 73 T N -1.210 113.382 114.554 0.064 0.000 2.816 73 T HA 0.509 4.856 4.350 -0.005 0.000 0.282 73 T C -1.649 173.108 174.700 0.094 0.000 0.993 73 T CA -1.017 61.140 62.100 0.096 0.000 0.994 73 T CB 1.936 70.859 68.868 0.092 0.000 1.025 73 T HN 0.100 nan 8.240 nan 0.000 0.529 74 P HA -0.043 nan 4.420 nan 0.000 0.216 74 P C 1.633 178.965 177.300 0.053 0.000 1.150 74 P CA 1.547 64.688 63.100 0.068 0.000 0.837 74 P CB -0.299 31.425 31.700 0.041 0.000 0.786 75 A N -0.335 122.519 122.820 0.057 0.000 1.933 75 A HA -0.213 4.103 4.320 -0.005 0.000 0.218 75 A C 1.971 179.589 177.584 0.057 0.000 1.175 75 A CA 1.946 54.002 52.037 0.032 0.000 0.628 75 A CB -1.346 17.661 19.000 0.011 0.000 0.814 75 A HN 0.089 nan 8.150 nan 0.000 0.444 76 D N -0.368 120.062 120.400 0.050 0.000 2.144 76 D HA -0.122 4.515 4.640 -0.005 0.000 0.199 76 D C 1.990 178.316 176.300 0.043 0.000 0.984 76 D CA 1.357 55.380 54.000 0.037 0.000 0.834 76 D CB -0.597 40.211 40.800 0.013 0.000 0.955 76 D HN 0.464 nan 8.370 nan 0.000 0.465 77 C N 0.131 119.462 119.300 0.052 0.000 2.425 77 C HA -0.061 4.396 4.460 -0.005 0.000 0.277 77 C C 2.902 177.940 174.990 0.080 0.000 1.280 77 C CA 0.124 59.176 59.018 0.057 0.000 1.744 77 C CB -0.797 26.978 27.740 0.058 0.000 1.989 77 C HN 0.170 nan 8.230 nan 0.000 0.491 78 V N 1.382 121.358 119.914 0.103 0.000 2.307 78 V HA -0.164 3.953 4.120 -0.005 0.000 0.245 78 V C 2.741 178.954 176.094 0.198 0.000 1.045 78 V CA 2.189 64.582 62.300 0.155 0.000 1.024 78 V CB -1.296 30.624 31.823 0.162 0.000 0.651 78 V HN 0.572 nan 8.190 nan 0.000 0.449 79 A N -0.397 122.564 122.820 0.235 0.000 1.902 79 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 79 A C 2.279 179.861 177.584 -0.003 0.000 1.181 79 A CA 1.696 53.829 52.037 0.160 0.000 0.623 79 A CB -0.531 18.578 19.000 0.182 0.000 0.818 79 A HN 0.409 nan 8.150 nan 0.000 0.443 80 L N -0.484 120.728 121.223 -0.018 0.000 2.056 80 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 80 L C 2.524 179.317 176.870 -0.128 0.000 1.078 80 L CA 2.049 56.831 54.840 -0.098 0.000 0.749 80 L CB -1.352 40.639 42.059 -0.112 0.000 0.901 80 L HN 0.451 nan 8.230 nan 0.000 0.433 81 G N -0.152 108.628 108.800 -0.032 0.000 2.422 81 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.218 81 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.218 81 G C 1.502 176.410 174.900 0.013 0.000 1.146 81 G CA 0.478 45.610 45.100 0.052 0.000 0.769 81 G HN 0.286 nan 8.290 nan 0.000 0.547 82 L N 0.093 121.315 121.223 -0.000 0.000 2.131 82 L HA -0.024 4.313 4.340 -0.005 0.000 0.210 82 L C 2.438 179.234 176.870 -0.124 0.000 1.092 82 L CA 1.476 56.284 54.840 -0.054 0.000 0.759 82 L CB -0.774 41.222 42.059 -0.105 0.000 0.903 82 L HN 0.420 nan 8.230 nan 0.000 0.435 83 H N -0.655 118.274 119.070 -0.236 0.000 2.363 83 H HA -0.031 4.521 4.556 -0.006 0.000 0.301 83 H C 2.147 177.269 175.328 -0.344 0.000 1.074 83 H CA 1.430 57.321 56.048 -0.263 0.000 1.354 83 H CB 0.281 29.893 29.762 -0.251 0.000 1.397 83 H HN 0.267 nan 8.280 nan 0.000 0.516 84 L N -0.437 120.472 121.223 -0.523 0.000 2.179 84 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 84 L C 1.251 177.605 176.870 -0.860 0.000 1.096 84 L CA 0.884 55.208 54.840 -0.860 0.000 0.779 84 L CB -0.122 41.122 42.059 -1.360 0.000 0.922 84 L HN 0.167 nan 8.230 nan 0.000 0.443 85 F N -0.660 119.096 119.950 -0.324 0.000 2.698 85 F HA 0.329 4.853 4.527 -0.005 0.000 0.304 85 F C 1.470 176.986 175.800 -0.473 0.000 1.108 85 F CA -0.756 56.934 58.000 -0.517 0.000 1.263 85 F CB -0.083 38.495 39.000 -0.703 0.000 1.013 85 F HN -0.115 nan 8.300 nan 0.000 0.532 86 G N 2.699 111.377 108.800 -0.204 0.000 2.559 86 G HA2 0.281 4.238 3.960 -0.005 0.000 0.235 86 G HA3 0.281 4.238 3.960 -0.005 0.000 0.235 86 G C -2.142 172.668 174.900 -0.150 0.000 1.266 86 G CA -0.631 44.372 45.100 -0.161 0.000 0.847 86 G HN -0.026 nan 8.290 nan 0.000 0.583 87 P HA 0.425 nan 4.420 nan 0.000 0.282 87 P C -0.884 176.391 177.300 -0.042 0.000 1.249 87 P CA -0.432 62.626 63.100 -0.069 0.000 0.806 87 P CB 1.896 33.570 31.700 -0.044 0.000 0.984 88 V N 2.332 122.235 119.914 -0.019 0.000 2.604 88 V HA 0.197 4.313 4.120 -0.005 0.000 0.305 88 V C 0.724 176.833 176.094 0.026 0.000 1.043 88 V CA -0.257 62.060 62.300 0.027 0.000 0.888 88 V CB 1.927 33.777 31.823 0.046 0.000 0.995 88 V HN 0.573 nan 8.190 nan 0.000 0.429 89 D N 2.249 122.676 120.400 0.046 0.000 2.380 89 D HA 0.181 4.818 4.640 -0.005 0.000 0.212 89 D C -0.047 176.253 176.300 -0.000 0.000 1.021 89 D CA 0.654 54.667 54.000 0.022 0.000 0.884 89 D CB 1.539 42.364 40.800 0.041 0.000 1.001 89 D HN 0.271 nan 8.370 nan 0.000 0.506 90 L N 0.842 122.083 121.223 0.031 0.000 2.455 90 L HA 0.363 4.700 4.340 -0.005 0.000 0.264 90 L C -1.648 175.254 176.870 0.053 0.000 0.968 90 L CA -0.732 54.118 54.840 0.016 0.000 0.827 90 L CB 2.551 44.643 42.059 0.054 0.000 1.317 90 L HN -0.359 nan 8.230 nan 0.000 0.407 91 V N 5.721 125.664 119.914 0.049 0.000 2.417 91 V HA 0.548 4.665 4.120 -0.005 0.000 0.291 91 V C -0.361 175.798 176.094 0.109 0.000 1.024 91 V CA -0.429 61.916 62.300 0.075 0.000 0.861 91 V CB 1.534 33.401 31.823 0.074 0.000 0.985 91 V HN 0.611 nan 8.190 nan 0.000 0.436 92 L N 3.797 125.079 121.223 0.100 0.000 2.362 92 L HA 0.655 4.992 4.340 -0.005 0.000 0.275 92 L C -0.127 176.801 176.870 0.097 0.000 0.998 92 L CA -0.249 54.689 54.840 0.164 0.000 0.820 92 L CB 2.099 44.214 42.059 0.094 0.000 1.270 92 L HN 0.623 nan 8.230 nan 0.000 0.415 93 S N 1.552 117.355 115.700 0.171 0.000 2.519 93 S HA 0.935 5.402 4.470 -0.005 0.000 0.309 93 S C -0.119 174.561 174.600 0.132 0.000 1.100 93 S CA 0.317 58.569 58.200 0.085 0.000 1.059 93 S CB 1.467 64.699 63.200 0.054 0.000 1.008 93 S HN 1.021 nan 8.310 nan 0.000 0.478 94 G N 2.196 111.007 108.800 0.018 0.000 2.270 94 G HA2 0.016 3.973 3.960 -0.005 0.000 0.268 94 G HA3 0.016 3.973 3.960 -0.005 0.000 0.268 94 G C -1.367 173.464 174.900 -0.115 0.000 1.312 94 G CA -0.343 44.770 45.100 0.023 0.000 1.050 94 G HN 1.022 nan 8.290 nan 0.000 0.474 95 V N 1.644 121.484 119.914 -0.123 0.000 2.427 95 V HA 0.346 4.463 4.120 -0.005 0.000 0.268 95 V C 0.870 177.015 176.094 0.085 0.000 1.046 95 V CA -0.076 62.256 62.300 0.052 0.000 0.970 95 V CB 0.779 32.667 31.823 0.108 0.000 1.001 95 V HN 0.747 nan 8.190 nan 0.000 0.476 96 N N 4.604 123.368 118.700 0.108 0.000 2.492 96 N HA 0.118 4.855 4.740 -0.005 0.000 0.262 96 N C -0.327 175.260 175.510 0.130 0.000 1.202 96 N CA -0.104 53.001 53.050 0.090 0.000 0.926 96 N CB 0.462 38.987 38.487 0.064 0.000 1.078 96 N HN 0.620 nan 8.380 nan 0.000 0.454 97 L N 3.345 124.644 121.223 0.127 0.000 2.401 97 L HA 0.459 4.795 4.340 -0.005 0.000 0.283 97 L C 0.789 177.714 176.870 0.091 0.000 1.151 97 L CA -0.442 54.480 54.840 0.137 0.000 0.942 97 L CB -0.536 41.610 42.059 0.145 0.000 1.283 97 L HN 0.772 nan 8.230 nan 0.000 0.442 98 G N 0.973 109.818 108.800 0.076 0.000 2.351 98 G HA2 0.003 3.960 3.960 -0.005 0.000 0.472 98 G HA3 0.003 3.960 3.960 -0.005 0.000 0.472 98 G C -0.484 174.440 174.900 0.040 0.000 1.570 98 G CA -0.452 44.679 45.100 0.052 0.000 0.921 98 G HN 0.526 nan 8.290 nan 0.000 0.674 99 S N 0.914 116.628 115.700 0.024 0.000 2.584 99 S HA 0.549 5.016 4.470 -0.005 0.000 0.270 99 S C 0.225 174.822 174.600 -0.005 0.000 1.346 99 S CA -0.239 57.966 58.200 0.009 0.000 1.018 99 S CB 1.259 64.459 63.200 -0.000 0.000 0.899 99 S HN 0.691 nan 8.310 nan 0.000 0.542 100 N N 1.728 120.417 118.700 -0.018 0.000 2.750 100 N HA 0.373 5.110 4.740 -0.005 0.000 0.253 100 N C -1.564 173.918 175.510 -0.046 0.000 1.408 100 N CA -0.156 52.872 53.050 -0.038 0.000 0.780 100 N CB 0.780 39.247 38.487 -0.034 0.000 1.191 100 N HN 0.577 nan 8.380 nan 0.000 0.511 101 L N -0.398 120.792 121.223 -0.054 0.000 2.354 101 L HA 0.665 5.002 4.340 -0.005 0.000 0.269 101 L C 1.425 178.272 176.870 -0.038 0.000 1.005 101 L CA -0.575 54.246 54.840 -0.032 0.000 0.819 101 L CB 1.768 43.824 42.059 -0.004 0.000 1.311 101 L HN 0.450 nan 8.230 nan 0.000 0.423 102 G N 1.315 110.128 108.800 0.022 0.000 2.651 102 G HA2 -0.451 3.506 3.960 -0.005 0.000 0.315 102 G HA3 -0.451 3.506 3.960 -0.005 0.000 0.315 102 G C 0.760 175.705 174.900 0.075 0.000 1.258 102 G CA 1.216 46.367 45.100 0.084 0.000 1.002 102 G HN 1.155 nan 8.290 nan 0.000 0.551 103 H N 0.407 119.545 119.070 0.112 0.000 2.518 103 H HA 0.162 4.715 4.556 -0.005 0.000 0.292 103 H C 2.112 177.494 175.328 0.091 0.000 1.068 103 H CA 1.880 57.978 56.048 0.083 0.000 1.275 103 H CB -0.297 29.449 29.762 -0.026 0.000 1.375 103 H HN 0.699 nan 8.280 nan 0.000 0.563 104 E N 0.694 120.565 120.200 -0.549 0.000 2.268 104 E HA -0.064 4.283 4.350 -0.005 0.000 0.195 104 E C 1.854 178.419 176.600 -0.059 0.000 0.995 104 E CA 0.933 57.141 56.400 -0.319 0.000 0.836 104 E CB -0.011 29.511 29.700 -0.297 0.000 0.763 104 E HN 0.623 nan 8.360 nan 0.000 0.491 105 I N -0.055 120.502 120.570 -0.021 0.000 2.163 105 I HA -0.277 3.890 4.170 -0.005 0.000 0.243 105 I C 1.983 178.101 176.117 0.003 0.000 1.085 105 I CA 1.216 62.507 61.300 -0.015 0.000 1.347 105 I CB -0.404 37.578 38.000 -0.031 0.000 1.044 105 I HN 0.242 nan 8.210 nan 0.000 0.408 106 W N 0.905 122.099 121.300 -0.176 0.000 2.277 106 W HA -0.266 4.391 4.660 -0.005 0.000 0.327 106 W C 2.150 178.427 176.519 -0.403 0.000 1.284 106 W CA 1.708 58.856 57.345 -0.329 0.000 1.277 106 W CB -0.403 28.776 29.460 -0.468 0.000 1.141 106 W HN 0.229 nan 8.180 nan 0.000 0.482 107 H N -1.555 117.680 119.070 0.276 0.000 2.469 107 H HA 0.242 4.795 4.556 -0.006 0.000 0.286 107 H C 0.217 175.602 175.328 0.096 0.000 1.106 107 H CA 0.102 56.274 56.048 0.207 0.000 1.055 107 H CB -0.062 29.828 29.762 0.214 0.000 1.618 107 H HN -0.160 nan 8.280 nan 0.000 0.559 108 S N 0.270 116.003 115.700 0.056 0.000 2.505 108 S HA 0.224 4.690 4.470 -0.005 0.000 0.276 108 S C 1.616 176.042 174.600 -0.290 0.000 1.274 108 S CA -0.148 58.013 58.200 -0.066 0.000 1.053 108 S CB 1.038 64.201 63.200 -0.063 0.000 0.919 108 S HN 0.513 nan 8.310 nan 0.000 0.490 109 G N 3.507 111.979 108.800 -0.546 0.000 2.422 109 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.218 109 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.218 109 G C 1.255 175.961 174.900 -0.323 0.000 1.140 109 G CA 1.078 45.633 45.100 -0.907 0.000 0.775 109 G HN 0.729 nan 8.290 nan 0.000 0.545 110 T N 0.919 115.366 114.554 -0.178 0.000 2.708 110 T HA -0.110 4.236 4.350 -0.005 0.000 0.266 110 T C 2.547 177.201 174.700 -0.076 0.000 1.037 110 T CA 1.291 63.342 62.100 -0.081 0.000 1.146 110 T CB -0.223 68.625 68.868 -0.034 0.000 0.865 110 T HN 0.073 nan 8.240 nan 0.000 0.435 111 V N 1.699 121.553 119.914 -0.099 0.000 2.427 111 V HA -0.099 4.017 4.120 -0.005 0.000 0.248 111 V C 2.903 178.936 176.094 -0.101 0.000 1.051 111 V CA 1.421 63.664 62.300 -0.095 0.000 1.048 111 V CB -1.230 30.528 31.823 -0.108 0.000 0.666 111 V HN 0.514 nan 8.190 nan 0.000 0.456 112 A N 0.225 122.972 122.820 -0.121 0.000 1.948 112 A HA -0.195 4.121 4.320 -0.005 0.000 0.220 112 A C 2.411 179.955 177.584 -0.067 0.000 1.177 112 A CA 2.308 54.292 52.037 -0.088 0.000 0.636 112 A CB -0.703 18.258 19.000 -0.065 0.000 0.815 112 A HN 0.579 nan 8.150 nan 0.000 0.449 113 A N -0.341 122.445 122.820 -0.057 0.000 1.873 113 A HA 0.231 4.548 4.320 -0.005 0.000 0.215 113 A C 2.521 180.092 177.584 -0.021 0.000 1.186 113 A CA 1.918 53.939 52.037 -0.027 0.000 0.616 113 A CB -1.029 17.966 19.000 -0.008 0.000 0.823 113 A HN 1.066 nan 8.150 nan 0.000 0.442 114 A N 0.034 122.844 122.820 -0.017 0.000 1.902 114 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 114 A C 2.122 179.700 177.584 -0.010 0.000 1.181 114 A CA 2.124 54.164 52.037 0.005 0.000 0.623 114 A CB -0.482 18.522 19.000 0.006 0.000 0.818 114 A HN 0.574 nan 8.150 nan 0.000 0.443 115 K N -0.845 119.523 120.400 -0.055 0.000 2.097 115 K HA -0.253 4.064 4.320 -0.005 0.000 0.206 115 K C 2.244 178.793 176.600 -0.085 0.000 1.049 115 K CA 1.787 58.032 56.287 -0.069 0.000 0.933 115 K CB -0.158 32.272 32.500 -0.117 0.000 0.717 115 K HN 0.393 nan 8.250 nan 0.000 0.442 116 Q N 0.272 119.984 119.800 -0.146 0.000 2.084 116 Q HA -0.075 4.261 4.340 -0.005 0.000 0.202 116 Q C 1.890 177.669 176.000 -0.368 0.000 0.978 116 Q CA 2.218 57.823 55.803 -0.330 0.000 0.844 116 Q CB -0.814 27.761 28.738 -0.272 0.000 0.898 116 Q HN 0.446 nan 8.270 nan 0.000 0.426 117 G N -0.911 107.831 108.800 -0.096 0.000 2.418 117 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.217 117 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.217 117 G C 1.342 176.258 174.900 0.027 0.000 1.158 117 G CA 0.893 46.014 45.100 0.035 0.000 0.771 117 G HN 0.510 nan 8.290 nan 0.000 0.545 118 Y N 0.924 121.160 120.300 -0.106 0.000 2.242 118 Y HA 0.043 4.590 4.550 -0.004 0.000 0.291 118 Y C 2.570 178.414 175.900 -0.093 0.000 1.137 118 Y CA 1.125 59.167 58.100 -0.098 0.000 1.181 118 Y CB -0.075 38.324 38.460 -0.101 0.000 0.989 118 Y HN 0.096 nan 8.280 nan 0.000 0.527 119 L N -1.108 120.079 121.223 -0.060 0.000 2.191 119 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 119 L C 1.662 178.486 176.870 -0.077 0.000 1.103 119 L CA 1.079 55.840 54.840 -0.131 0.000 0.769 119 L CB -0.509 41.406 42.059 -0.241 0.000 0.908 119 L HN 0.243 nan 8.230 nan 0.000 0.438 120 F N -0.475 119.426 119.950 -0.081 0.000 2.773 120 F HA 0.132 4.657 4.527 -0.004 0.000 0.304 120 F C 1.684 177.405 175.800 -0.131 0.000 1.129 120 F CA 0.175 58.123 58.000 -0.086 0.000 1.378 120 F CB 0.245 39.211 39.000 -0.058 0.000 1.095 120 F HN 0.253 nan 8.300 nan 0.000 0.565 121 G N 1.055 109.822 108.800 -0.055 0.000 2.141 121 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.242 121 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.242 121 G C 0.021 174.811 174.900 -0.184 0.000 0.982 121 G CA -0.154 44.845 45.100 -0.169 0.000 0.662 121 G HN 0.249 nan 8.290 nan 0.000 0.527 122 L N 0.077 121.212 121.223 -0.147 0.000 2.347 122 L HA 0.749 5.086 4.340 -0.005 0.000 0.268 122 L C 0.862 177.612 176.870 -0.200 0.000 1.019 122 L CA -1.024 53.736 54.840 -0.134 0.000 0.806 122 L CB 1.439 43.472 42.059 -0.044 0.000 1.339 122 L HN 0.090 nan 8.230 nan 0.000 0.463 123 S N -0.264 115.266 115.700 -0.284 0.000 2.632 123 S HA 0.773 5.239 4.470 -0.005 0.000 0.271 123 S C -0.328 174.046 174.600 -0.378 0.000 1.260 123 S CA -0.465 57.374 58.200 -0.601 0.000 1.010 123 S CB 1.603 64.062 63.200 -1.236 0.000 0.965 123 S HN 0.680 nan 8.310 nan 0.000 0.534 124 A N 0.677 123.319 122.820 -0.297 0.000 2.605 124 A HA 0.849 5.165 4.320 -0.005 0.000 0.294 124 A C -1.422 176.301 177.584 0.231 0.000 1.062 124 A CA -0.445 51.614 52.037 0.037 0.000 0.682 124 A CB 1.069 20.106 19.000 0.062 0.000 1.278 124 A HN 1.247 nan 8.150 nan 0.000 0.410 125 A N -0.128 122.834 122.820 0.237 0.000 2.574 125 A HA 0.952 5.269 4.320 -0.005 0.000 0.297 125 A C -0.408 177.213 177.584 0.062 0.000 1.062 125 A CA 0.096 52.211 52.037 0.129 0.000 0.686 125 A CB 1.198 20.267 19.000 0.115 0.000 1.285 125 A HN 2.565 nan 8.150 nan 0.000 0.403 126 A N 0.791 123.532 122.820 -0.132 0.000 2.337 126 A HA 0.901 5.218 4.320 -0.005 0.000 0.329 126 A C -1.256 176.173 177.584 -0.258 0.000 1.146 126 A CA -0.339 51.669 52.037 -0.047 0.000 0.800 126 A CB 0.430 19.398 19.000 -0.054 0.000 1.220 126 A HN 0.859 nan 8.150 nan 0.000 0.472 127 F N 0.669 120.625 119.950 0.010 0.000 2.540 127 F HA 0.672 5.196 4.527 -0.006 0.000 0.317 127 F C 0.458 176.273 175.800 0.026 0.000 1.104 127 F CA -0.145 57.869 58.000 0.025 0.000 0.913 127 F CB 2.738 41.758 39.000 0.034 0.000 1.170 127 F HN 0.479 nan 8.300 nan 0.000 0.450 128 S N 1.143 116.949 115.700 0.177 0.000 2.556 128 S HA 0.819 5.286 4.470 -0.005 0.000 0.271 128 S C -1.213 173.458 174.600 0.118 0.000 1.135 128 S CA -0.903 57.372 58.200 0.125 0.000 0.858 128 S CB 2.335 65.568 63.200 0.054 0.000 1.114 128 S HN 0.562 nan 8.310 nan 0.000 0.468 129 V N -0.179 119.802 119.914 0.111 0.000 2.789 129 V HA 0.802 4.919 4.120 -0.005 0.000 0.311 129 V C -2.892 173.222 176.094 0.034 0.000 1.073 129 V CA -2.681 59.659 62.300 0.068 0.000 0.921 129 V CB 1.683 33.549 31.823 0.071 0.000 1.009 129 V HN 0.691 nan 8.190 nan 0.000 0.426 130 P HA 0.408 nan 4.420 nan 0.000 0.274 130 P C -0.599 176.696 177.300 -0.008 0.000 1.237 130 P CA -0.237 62.859 63.100 -0.006 0.000 0.793 130 P CB 1.802 33.485 31.700 -0.027 0.000 0.977 131 L N 0.801 122.025 121.223 0.002 0.000 2.798 131 L HA 0.461 4.797 4.340 -0.005 0.000 0.230 131 L C 0.332 177.199 176.870 -0.005 0.000 1.868 131 L CA -1.014 53.828 54.840 0.002 0.000 2.126 131 L CB -0.010 42.062 42.059 0.021 0.000 2.569 131 L HN 0.512 nan 8.230 nan 0.000 0.592 132 N N -0.170 118.531 118.700 0.002 0.000 3.779 132 N HA -0.151 4.586 4.740 -0.005 0.000 0.279 132 N C 0.152 175.656 175.510 -0.010 0.000 2.052 132 N CA 0.106 53.156 53.050 -0.001 0.000 2.429 132 N CB -0.543 37.942 38.487 -0.003 0.000 0.554 132 N HN 1.083 nan 8.380 nan 0.000 0.551 133 G N 1.913 110.709 108.800 -0.007 0.000 4.951 133 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.295 133 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.295 133 G C -0.089 174.802 174.900 -0.014 0.000 1.540 133 G CA 0.746 45.840 45.100 -0.012 0.000 1.044 133 G HN 0.799 nan 8.290 nan 0.000 0.731 134 E N 0.606 120.792 120.200 -0.023 0.000 2.313 134 E HA 0.509 4.856 4.350 -0.005 0.000 0.272 134 E C 0.068 176.647 176.600 -0.035 0.000 1.038 134 E CA -0.539 55.843 56.400 -0.030 0.000 0.863 134 E CB 1.257 30.932 29.700 -0.042 0.000 1.060 134 E HN 0.360 nan 8.360 nan 0.000 0.402 135 V N 6.001 125.894 119.914 -0.035 0.000 2.546 135 V HA 0.241 4.357 4.120 -0.005 0.000 0.284 135 V C -1.904 174.126 176.094 -0.107 0.000 1.050 135 V CA -1.525 60.751 62.300 -0.040 0.000 0.981 135 V CB 0.968 32.786 31.823 -0.008 0.000 0.990 135 V HN 0.760 nan 8.190 nan 0.000 0.474 136 P HA 0.045 nan 4.420 nan 0.000 0.264 136 P C -0.842 176.167 177.300 -0.484 0.000 1.193 136 P CA 0.036 62.890 63.100 -0.410 0.000 0.763 136 P CB 0.639 31.959 31.700 -0.634 0.000 0.810 137 D N 2.703 122.878 120.400 -0.374 0.000 2.485 137 D HA 0.142 4.779 4.640 -0.005 0.000 0.221 137 D C 0.519 176.700 176.300 -0.199 0.000 1.112 137 D CA -0.672 53.206 54.000 -0.204 0.000 0.911 137 D CB -0.381 40.368 40.800 -0.084 0.000 1.019 137 D HN 0.048 nan 8.370 nan 0.000 0.516 138 F N 2.127 122.117 119.950 0.067 0.000 2.333 138 F HA -0.030 4.494 4.527 -0.005 0.000 0.300 138 F C 2.407 178.250 175.800 0.072 0.000 1.083 138 F CA 0.870 58.914 58.000 0.073 0.000 1.395 138 F CB -0.485 38.562 39.000 0.079 0.000 1.056 138 F HN 0.497 nan 8.300 nan 0.000 0.529 139 A N 0.140 123.075 122.820 0.192 0.000 1.873 139 A HA -0.003 4.314 4.320 -0.005 0.000 0.215 139 A C 2.614 180.261 177.584 0.105 0.000 1.186 139 A CA 1.634 53.751 52.037 0.134 0.000 0.616 139 A CB -1.480 17.577 19.000 0.094 0.000 0.823 139 A HN 0.369 nan 8.150 nan 0.000 0.442 140 G N -0.572 108.276 108.800 0.079 0.000 2.422 140 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.218 140 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.218 140 G C 1.478 176.450 174.900 0.120 0.000 1.140 140 G CA 0.859 46.004 45.100 0.075 0.000 0.775 140 G HN 0.413 nan 8.290 nan 0.000 0.545 141 L N -0.384 120.918 121.223 0.132 0.000 2.313 141 L HA 0.128 4.465 4.340 -0.005 0.000 0.214 141 L C 2.810 179.826 176.870 0.242 0.000 1.119 141 L CA 0.233 55.196 54.840 0.204 0.000 0.809 141 L CB -0.228 41.938 42.059 0.178 0.000 0.933 141 L HN 0.190 nan 8.230 nan 0.000 0.449 142 R N 0.757 121.374 120.500 0.194 0.000 2.113 142 R HA -0.214 4.123 4.340 -0.005 0.000 0.244 142 R C -0.517 175.848 176.300 0.109 0.000 1.142 142 R CA 2.039 58.231 56.100 0.152 0.000 0.953 142 R CB -1.056 29.314 30.300 0.116 0.000 0.860 142 R HN 0.233 nan 8.270 nan 0.000 0.438 143 P HA -0.150 nan 4.420 nan 0.000 0.217 143 P C 0.296 177.522 177.300 -0.123 0.000 1.150 143 P CA 1.319 64.371 63.100 -0.080 0.000 0.832 143 P CB -0.165 31.434 31.700 -0.168 0.000 0.787 144 W N -1.135 120.211 121.300 0.077 0.000 2.518 144 W HA 0.057 4.714 4.660 -0.006 0.000 0.273 144 W C 2.118 178.701 176.519 0.106 0.000 1.247 144 W CA 0.181 57.579 57.345 0.087 0.000 1.288 144 W CB -0.487 29.029 29.460 0.094 0.000 1.107 144 W HN -0.140 nan 8.180 nan 0.000 0.586 145 L N -0.282 121.133 121.223 0.320 0.000 2.056 145 L HA -0.225 4.112 4.340 -0.005 0.000 0.207 145 L C 2.191 179.170 176.870 0.182 0.000 1.078 145 L CA 1.164 56.142 54.840 0.230 0.000 0.749 145 L CB -0.751 41.390 42.059 0.137 0.000 0.901 145 L HN 0.040 nan 8.230 nan 0.000 0.433 146 L N -0.902 120.424 121.223 0.173 0.000 2.046 146 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 146 L C 2.841 179.820 176.870 0.181 0.000 1.077 146 L CA 0.908 55.893 54.840 0.242 0.000 0.747 146 L CB -0.649 41.510 42.059 0.166 0.000 0.896 146 L HN 0.264 nan 8.230 nan 0.000 0.432 147 R N 0.217 120.750 120.500 0.056 0.000 2.081 147 R HA -0.128 4.208 4.340 -0.005 0.000 0.235 147 R C 2.124 178.397 176.300 -0.044 0.000 1.131 147 R CA 2.128 58.205 56.100 -0.039 0.000 0.960 147 R CB -0.738 29.433 30.300 -0.215 0.000 0.856 147 R HN 0.286 nan 8.270 nan 0.000 0.436 148 T N 1.990 116.593 114.554 0.083 0.000 2.708 148 T HA -0.093 4.254 4.350 -0.005 0.000 0.266 148 T C 1.985 176.671 174.700 -0.025 0.000 1.037 148 T CA 1.443 63.568 62.100 0.042 0.000 1.146 148 T CB -0.181 68.880 68.868 0.321 0.000 0.865 148 T HN 0.179 nan 8.240 nan 0.000 0.435 149 L N 0.739 121.945 121.223 -0.030 0.000 2.046 149 L HA -0.098 4.238 4.340 -0.005 0.000 0.208 149 L C 2.827 179.410 176.870 -0.479 0.000 1.077 149 L CA 1.447 56.124 54.840 -0.272 0.000 0.747 149 L CB -0.515 41.217 42.059 -0.544 0.000 0.896 149 L HN 0.382 nan 8.230 nan 0.000 0.432 150 E N -0.219 119.770 120.200 -0.351 0.000 2.077 150 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 150 E C 1.931 178.453 176.600 -0.130 0.000 0.989 150 E CA 1.861 58.166 56.400 -0.159 0.000 0.800 150 E CB 0.073 29.825 29.700 0.088 0.000 0.746 150 E HN 0.399 nan 8.360 nan 0.000 0.452 151 T N 1.610 116.061 114.554 -0.173 0.000 2.737 151 T HA -0.100 4.247 4.350 -0.005 0.000 0.265 151 T C 1.925 176.572 174.700 -0.090 0.000 1.038 151 T CA 1.242 63.242 62.100 -0.166 0.000 1.144 151 T CB -0.200 68.410 68.868 -0.430 0.000 0.866 151 T HN 0.166 nan 8.240 nan 0.000 0.434 152 L N 0.626 121.758 121.223 -0.152 0.000 2.079 152 L HA -0.028 4.308 4.340 -0.005 0.000 0.210 152 L C 2.238 178.923 176.870 -0.308 0.000 1.081 152 L CA 1.076 55.735 54.840 -0.302 0.000 0.752 152 L CB -0.668 41.179 42.059 -0.353 0.000 0.896 152 L HN 0.258 nan 8.230 nan 0.000 0.433 153 L N -0.507 120.638 121.223 -0.130 0.000 2.622 153 L HA -0.090 4.246 4.340 -0.005 0.000 0.233 153 L C 2.147 179.044 176.870 0.045 0.000 1.156 153 L CA 0.572 55.422 54.840 0.016 0.000 0.866 153 L CB -0.332 41.710 42.059 -0.028 0.000 0.980 153 L HN 0.225 nan 8.230 nan 0.000 0.448 154 R N -0.805 119.697 120.500 0.004 0.000 2.362 154 R HA 0.234 4.571 4.340 -0.005 0.000 0.227 154 R C 0.340 176.656 176.300 0.028 0.000 0.905 154 R CA -0.213 55.906 56.100 0.030 0.000 1.067 154 R CB 0.353 30.669 30.300 0.027 0.000 1.078 154 R HN 0.223 nan 8.270 nan 0.000 0.516 155 L N 1.689 122.911 121.223 -0.000 0.000 2.452 155 L HA 0.081 4.417 4.340 -0.005 0.000 0.267 155 L C 0.543 177.478 176.870 0.108 0.000 1.188 155 L CA -0.031 54.805 54.840 -0.006 0.000 0.821 155 L CB 0.538 42.514 42.059 -0.139 0.000 1.102 155 L HN 0.060 nan 8.230 nan 0.000 0.470 156 E N 2.305 122.551 120.200 0.077 0.000 2.384 156 E HA 0.158 4.505 4.350 -0.005 0.000 0.266 156 E C -0.667 176.043 176.600 0.184 0.000 1.012 156 E CA -0.128 56.330 56.400 0.097 0.000 0.901 156 E CB 0.759 30.487 29.700 0.046 0.000 0.967 156 E HN 0.411 nan 8.360 nan 0.000 0.435 157 R N 2.557 123.151 120.500 0.157 0.000 2.668 157 R HA 0.409 4.746 4.340 -0.005 0.000 0.279 157 R C -1.933 174.400 176.300 0.055 0.000 0.976 157 R CA -1.653 54.527 56.100 0.134 0.000 0.978 157 R CB 0.498 30.845 30.300 0.078 0.000 1.133 157 R HN 0.463 nan 8.270 nan 0.000 0.484 158 P HA 0.243 nan 4.420 nan 0.000 0.281 158 P C -1.214 176.195 177.300 0.181 0.000 1.249 158 P CA -0.323 62.758 63.100 -0.033 0.000 0.810 158 P CB 0.639 32.241 31.700 -0.163 0.000 1.008 159 F N 0.376 120.454 119.950 0.212 0.000 2.598 159 F HA 0.741 5.266 4.527 -0.004 0.000 0.327 159 F C -1.384 174.501 175.800 0.141 0.000 1.057 159 F CA -1.790 56.302 58.000 0.154 0.000 0.957 159 F CB 1.083 40.128 39.000 0.075 0.000 1.278 159 F HN 0.151 nan 8.300 nan 0.000 0.484 160 L N 2.695 124.072 121.223 0.257 0.000 2.504 160 L HA 0.757 5.094 4.340 -0.005 0.000 0.265 160 L C -1.877 175.034 176.870 0.067 0.000 0.975 160 L CA -0.497 54.363 54.840 0.034 0.000 0.864 160 L CB 1.569 43.338 42.059 -0.483 0.000 1.212 160 L HN 0.630 nan 8.230 nan 0.000 0.416 161 V N 3.813 123.807 119.914 0.134 0.000 2.709 161 V HA 0.555 4.672 4.120 -0.005 0.000 0.308 161 V C -0.611 175.438 176.094 -0.074 0.000 1.062 161 V CA -0.742 61.582 62.300 0.040 0.000 0.901 161 V CB 2.172 34.040 31.823 0.074 0.000 1.003 161 V HN 0.769 nan 8.190 nan 0.000 0.425 162 N N 2.856 121.499 118.700 -0.095 0.000 2.437 162 N HA 0.556 5.293 4.740 -0.005 0.000 0.259 162 N C -1.118 174.281 175.510 -0.185 0.000 0.983 162 N CA -0.174 52.788 53.050 -0.145 0.000 0.937 162 N CB 1.588 40.013 38.487 -0.105 0.000 1.122 162 N HN 0.431 nan 8.380 nan 0.000 0.499 163 V N 3.502 123.238 119.914 -0.296 0.000 2.459 163 V HA 0.479 4.596 4.120 -0.005 0.000 0.295 163 V C -0.469 175.539 176.094 -0.143 0.000 1.029 163 V CA -0.863 61.267 62.300 -0.282 0.000 0.874 163 V CB 1.373 32.883 31.823 -0.522 0.000 0.985 163 V HN 0.682 nan 8.190 nan 0.000 0.438 164 N N 3.846 122.487 118.700 -0.098 0.000 2.354 164 N HA 0.749 5.485 4.740 -0.005 0.000 0.287 164 N C -1.431 174.052 175.510 -0.045 0.000 1.016 164 N CA -0.457 52.566 53.050 -0.045 0.000 0.871 164 N CB 1.970 40.425 38.487 -0.054 0.000 1.299 164 N HN 0.505 nan 8.380 nan 0.000 0.482 165 L N 3.282 124.507 121.223 0.004 0.000 2.333 165 L HA 0.614 4.951 4.340 -0.005 0.000 0.280 165 L C -2.141 174.692 176.870 -0.061 0.000 1.004 165 L CA -1.720 53.106 54.840 -0.024 0.000 0.820 165 L CB 1.496 43.599 42.059 0.073 0.000 1.247 165 L HN 0.383 nan 8.230 nan 0.000 0.416 166 P HA 0.160 nan 4.420 nan 0.000 0.274 166 P C 0.944 178.177 177.300 -0.111 0.000 1.246 166 P CA -0.439 62.580 63.100 -0.134 0.000 0.795 166 P CB 1.051 32.633 31.700 -0.197 0.000 1.006 167 L N 0.183 121.345 121.223 -0.102 0.000 2.013 167 L HA -0.142 4.195 4.340 -0.005 0.000 0.212 167 L C 1.413 178.241 176.870 -0.070 0.000 1.073 167 L CA 1.834 56.617 54.840 -0.094 0.000 0.753 167 L CB -0.546 41.456 42.059 -0.094 0.000 0.890 167 L HN 0.390 nan 8.230 nan 0.000 0.432 168 R N -0.349 120.102 120.500 -0.081 0.000 2.494 168 R HA 0.306 4.642 4.340 -0.005 0.000 0.284 168 R C -2.379 173.855 176.300 -0.109 0.000 1.525 168 R CA -1.671 54.402 56.100 -0.045 0.000 1.460 168 R CB 1.064 31.345 30.300 -0.032 0.000 1.134 168 R HN -0.012 nan 8.270 nan 0.000 0.592 169 P HA -0.016 nan 4.420 nan 0.000 0.269 169 P C -0.124 177.015 177.300 -0.268 0.000 1.215 169 P CA -0.013 62.797 63.100 -0.483 0.000 0.780 169 P CB 0.705 31.721 31.700 -1.141 0.000 0.898 170 K N 0.511 120.762 120.400 -0.249 0.000 2.520 170 K HA 0.540 4.857 4.320 -0.005 0.000 0.206 170 K C 0.334 177.068 176.600 0.223 0.000 1.122 170 K CA -0.549 55.768 56.287 0.050 0.000 1.045 170 K CB 0.593 33.066 32.500 -0.045 0.000 0.932 170 K HN 0.532 nan 8.250 nan 0.000 0.571 171 G N 0.901 109.714 108.800 0.021 0.000 2.349 171 G HA2 0.410 4.367 3.960 -0.005 0.000 0.294 171 G HA3 0.410 4.367 3.960 -0.005 0.000 0.294 171 G C -2.411 172.406 174.900 -0.138 0.000 1.380 171 G CA -0.890 44.336 45.100 0.210 0.000 0.811 171 G HN 0.103 nan 8.290 nan 0.000 0.519 172 F N -0.026 119.801 119.950 -0.206 0.000 2.569 172 F HA 0.864 5.387 4.527 -0.006 0.000 0.312 172 F C -1.365 174.229 175.800 -0.342 0.000 1.109 172 F CA -0.907 56.930 58.000 -0.272 0.000 0.919 172 F CB 1.791 40.722 39.000 -0.115 0.000 1.211 172 F HN 0.464 nan 8.300 nan 0.000 0.446 173 L N 4.616 125.162 121.223 -1.129 0.000 2.472 173 L HA 0.369 4.705 4.340 -0.005 0.000 0.260 173 L C -1.447 174.848 176.870 -0.958 0.000 0.963 173 L CA -0.651 53.714 54.840 -0.792 0.000 0.829 173 L CB 2.134 43.955 42.059 -0.397 0.000 1.348 173 L HN 0.667 nan 8.230 nan 0.000 0.408 174 W N 1.312 122.406 121.300 -0.343 0.000 2.202 174 W HA 0.545 5.202 4.660 -0.005 0.000 0.332 174 W C 0.505 176.926 176.519 -0.162 0.000 1.263 174 W CA 0.093 57.304 57.345 -0.222 0.000 1.223 174 W CB 1.504 30.922 29.460 -0.069 0.000 1.128 174 W HN 0.464 nan 8.180 nan 0.000 0.573 175 T N -0.604 114.012 114.554 0.102 0.000 2.841 175 T HA 0.609 4.955 4.350 -0.005 0.000 0.296 175 T C -0.587 174.143 174.700 0.049 0.000 1.166 175 T CA -1.397 60.734 62.100 0.052 0.000 1.007 175 T CB 1.704 70.582 68.868 0.017 0.000 1.253 175 T HN 0.410 nan 8.240 nan 0.000 0.511 176 R N 0.483 121.002 120.500 0.031 0.000 2.573 176 R HA 0.409 4.746 4.340 -0.005 0.000 0.272 176 R C 0.052 176.368 176.300 0.026 0.000 1.009 176 R CA -0.864 55.247 56.100 0.018 0.000 1.059 176 R CB 1.122 31.425 30.300 0.004 0.000 1.112 176 R HN 0.722 nan 8.270 nan 0.000 0.517 177 Q N 1.405 121.220 119.800 0.024 0.000 2.313 177 Q HA 0.041 4.378 4.340 -0.005 0.000 0.266 177 Q C -0.557 175.479 176.000 0.059 0.000 0.989 177 Q CA 0.116 55.942 55.803 0.038 0.000 0.890 177 Q CB 1.176 29.938 28.738 0.039 0.000 1.200 177 Q HN 0.483 nan 8.270 nan 0.000 0.396 178 S N 2.723 118.469 115.700 0.078 0.000 2.549 178 S HA 0.228 4.695 4.470 -0.005 0.000 0.279 178 S C -0.541 174.131 174.600 0.119 0.000 1.321 178 S CA -0.517 57.740 58.200 0.095 0.000 1.054 178 S CB 0.423 63.692 63.200 0.115 0.000 0.899 178 S HN 0.492 nan 8.310 nan 0.000 0.497 179 V N 7.039 127.015 119.914 0.103 0.000 2.467 179 V HA 0.368 4.485 4.120 -0.005 0.000 0.260 179 V C 0.067 176.222 176.094 0.100 0.000 0.963 179 V CA -0.592 61.779 62.300 0.118 0.000 0.856 179 V CB 0.363 32.240 31.823 0.089 0.000 1.087 179 V HN 0.808 nan 8.190 nan 0.000 0.467 180 R N 1.761 122.339 120.500 0.130 0.000 2.536 180 R HA 0.835 5.171 4.340 -0.005 0.000 0.279 180 R C 0.294 176.651 176.300 0.094 0.000 1.001 180 R CA -0.329 55.806 56.100 0.059 0.000 1.027 180 R CB 1.911 32.192 30.300 -0.031 0.000 1.096 180 R HN 0.640 nan 8.270 nan 0.000 0.502 181 A N 1.902 124.735 122.820 0.020 0.000 2.322 181 A HA 0.405 4.722 4.320 -0.005 0.000 0.269 181 A C -1.135 176.445 177.584 -0.006 0.000 1.094 181 A CA -0.085 51.985 52.037 0.055 0.000 0.807 181 A CB 0.331 19.338 19.000 0.011 0.000 1.047 181 A HN 0.585 nan 8.150 nan 0.000 0.487 182 Y N -0.475 119.785 120.300 -0.067 0.000 2.549 182 Y HA 0.499 5.046 4.550 -0.005 0.000 0.339 182 Y C 0.383 176.252 175.900 -0.051 0.000 1.053 182 Y CA -0.576 57.482 58.100 -0.069 0.000 1.105 182 Y CB 1.752 40.141 38.460 -0.119 0.000 1.258 182 Y HN 0.767 nan 8.280 nan 0.000 0.478 183 E N 0.852 121.098 120.200 0.076 0.000 2.171 183 E HA 0.526 4.873 4.350 -0.005 0.000 0.271 183 E C -0.409 176.239 176.600 0.080 0.000 0.916 183 E CA -0.801 55.627 56.400 0.047 0.000 0.774 183 E CB 1.109 30.816 29.700 0.011 0.000 1.128 183 E HN 0.882 nan 8.360 nan 0.000 0.403 184 G N 2.084 110.917 108.800 0.054 0.000 2.432 184 G HA2 0.421 4.378 3.960 -0.005 0.000 0.257 184 G HA3 0.421 4.378 3.960 -0.005 0.000 0.257 184 G C -0.804 174.144 174.900 0.079 0.000 1.238 184 G CA -0.346 44.785 45.100 0.053 0.000 0.838 184 G HN 0.356 nan 8.290 nan 0.000 0.547 185 V N 2.512 122.498 119.914 0.120 0.000 2.569 185 V HA 0.405 4.522 4.120 -0.005 0.000 0.301 185 V C -0.500 175.734 176.094 0.233 0.000 1.044 185 V CA -0.591 61.796 62.300 0.145 0.000 0.874 185 V CB 1.856 33.757 31.823 0.130 0.000 1.002 185 V HN 0.579 nan 8.190 nan 0.000 0.424 186 V N 6.429 126.485 119.914 0.236 0.000 2.531 186 V HA 0.554 4.671 4.120 -0.005 0.000 0.301 186 V C -0.434 175.820 176.094 0.266 0.000 1.034 186 V CA -0.424 62.077 62.300 0.336 0.000 0.865 186 V CB 2.062 34.090 31.823 0.341 0.000 0.995 186 V HN 0.724 nan 8.190 nan 0.000 0.424 187 I N 6.849 127.596 120.570 0.295 0.000 2.405 187 I HA 0.377 4.544 4.170 -0.005 0.000 0.280 187 I C -2.489 173.748 176.117 0.200 0.000 1.027 187 I CA -1.839 59.605 61.300 0.240 0.000 1.161 187 I CB 1.962 40.114 38.000 0.254 0.000 1.300 187 I HN 0.413 nan 8.210 nan 0.000 0.463 188 P HA 0.312 nan 4.420 nan 0.000 0.271 188 P C 0.032 177.129 177.300 -0.337 0.000 1.218 188 P CA -0.128 62.854 63.100 -0.197 0.000 0.780 188 P CB 1.051 32.679 31.700 -0.120 0.000 0.901 189 G N 0.548 108.872 108.800 -0.793 0.000 2.663 189 G HA2 0.536 4.493 3.960 -0.005 0.000 0.299 189 G HA3 0.536 4.493 3.960 -0.005 0.000 0.299 189 G C -1.800 172.335 174.900 -1.275 0.000 1.372 189 G CA -0.512 44.019 45.100 -0.947 0.000 0.781 189 G HN 0.407 nan 8.290 nan 0.000 0.491 190 E N -0.064 119.618 120.200 -0.864 0.000 2.314 190 E HA 0.336 4.683 4.350 -0.005 0.000 0.272 190 E C -1.124 175.546 176.600 0.118 0.000 0.884 190 E CA -0.791 55.371 56.400 -0.397 0.000 0.753 190 E CB 2.472 32.055 29.700 -0.195 0.000 1.213 190 E HN 0.675 nan 8.360 nan 0.000 0.432 191 D N 1.677 122.272 120.400 0.325 0.000 2.398 191 D HA 0.077 4.714 4.640 -0.005 0.000 0.247 191 D C -1.476 174.902 176.300 0.130 0.000 1.227 191 D CA -1.402 52.778 54.000 0.300 0.000 0.980 191 D CB 0.150 41.040 40.800 0.149 0.000 1.106 191 D HN 0.111 nan 8.370 nan 0.000 0.493 192 P HA -0.126 nan 4.420 nan 0.000 0.223 192 P C 0.856 178.175 177.300 0.032 0.000 1.144 192 P CA 0.977 64.108 63.100 0.052 0.000 0.783 192 P CB 0.053 31.776 31.700 0.038 0.000 0.771 193 M N -1.507 118.111 119.600 0.030 0.000 2.505 193 M HA 0.255 4.732 4.480 -0.005 0.000 0.230 193 M C 1.214 177.520 176.300 0.011 0.000 1.153 193 M CA 0.392 55.702 55.300 0.016 0.000 0.997 193 M CB -1.040 31.566 32.600 0.011 0.000 1.606 193 M HN 0.086 nan 8.290 nan 0.000 0.481 194 G N 1.803 110.610 108.800 0.012 0.000 2.153 194 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.252 194 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.252 194 G C 0.282 175.168 174.900 -0.022 0.000 0.994 194 G CA 0.277 45.371 45.100 -0.010 0.000 0.698 194 G HN 0.475 nan 8.290 nan 0.000 0.521 195 R N 1.213 121.713 120.500 0.001 0.000 2.297 195 R HA 0.471 4.808 4.340 -0.005 0.000 0.308 195 R C -1.967 174.315 176.300 -0.030 0.000 1.029 195 R CA -1.789 54.307 56.100 -0.005 0.000 0.929 195 R CB 1.258 31.570 30.300 0.020 0.000 1.046 195 R HN 0.144 nan 8.270 nan 0.000 0.461 196 P HA 0.101 nan 4.420 nan 0.000 0.275 196 P C -1.235 175.919 177.300 -0.243 0.000 1.228 196 P CA 0.152 63.079 63.100 -0.288 0.000 0.786 196 P CB 0.568 32.105 31.700 -0.272 0.000 0.927 197 F N -0.170 119.477 119.950 -0.505 0.000 2.745 197 F HA 0.698 5.221 4.527 -0.005 0.000 0.316 197 F C -1.842 173.464 175.800 -0.822 0.000 1.155 197 F CA -1.350 56.336 58.000 -0.524 0.000 0.937 197 F CB 1.013 39.753 39.000 -0.434 0.000 1.361 197 F HN 0.128 nan 8.300 nan 0.000 0.472 198 Y N -0.052 120.187 120.300 -0.102 0.000 2.442 198 Y HA 0.464 5.011 4.550 -0.005 0.000 0.344 198 Y C -1.483 174.138 175.900 -0.465 0.000 0.976 198 Y CA -1.151 56.781 58.100 -0.281 0.000 1.040 198 Y CB 1.897 40.176 38.460 -0.301 0.000 1.228 198 Y HN 0.653 nan 8.280 nan 0.000 0.451 199 W N 3.199 124.461 121.300 -0.064 0.000 2.469 199 W HA 0.606 5.263 4.660 -0.006 0.000 0.320 199 W C -1.355 175.090 176.519 -0.124 0.000 1.086 199 W CA -0.527 56.759 57.345 -0.097 0.000 1.211 199 W CB 1.017 30.516 29.460 0.064 0.000 1.298 199 W HN 0.239 nan 8.180 nan 0.000 0.525 200 F N 2.432 122.628 119.950 0.410 0.000 2.444 200 F HA 0.564 5.088 4.527 -0.005 0.000 0.342 200 F C 0.487 176.413 175.800 0.210 0.000 1.121 200 F CA -1.858 56.289 58.000 0.245 0.000 0.997 200 F CB 1.598 40.695 39.000 0.162 0.000 1.130 200 F HN 0.408 nan 8.300 nan 0.000 0.454 201 A N 4.414 127.443 122.820 0.349 0.000 3.308 201 A HA 0.452 4.768 4.320 -0.005 0.000 0.275 201 A C -2.695 174.999 177.584 0.183 0.000 0.950 201 A CA -1.208 50.961 52.037 0.220 0.000 0.987 201 A CB -0.463 18.625 19.000 0.145 0.000 1.146 201 A HN 0.371 nan 8.150 nan 0.000 0.488 202 P HA 0.246 nan 4.420 nan 0.000 0.267 202 P C -0.547 176.907 177.300 0.257 0.000 1.200 202 P CA 0.334 63.545 63.100 0.186 0.000 0.772 202 P CB 0.656 32.427 31.700 0.117 0.000 0.855 203 R N 2.123 122.760 120.500 0.228 0.000 2.725 203 R HA 0.627 4.963 4.340 -0.005 0.000 0.277 203 R C -2.943 173.194 176.300 -0.271 0.000 0.987 203 R CA -2.504 53.649 56.100 0.088 0.000 0.901 203 R CB 1.469 31.784 30.300 0.024 0.000 1.207 203 R HN 0.208 nan 8.270 nan 0.000 0.463 204 P HA 0.055 nan 4.420 nan 0.000 0.271 204 P C 0.382 177.434 177.300 -0.412 0.000 1.218 204 P CA -0.368 62.143 63.100 -0.982 0.000 0.780 204 P CB 1.150 32.440 31.700 -0.684 0.000 0.901 205 L N 1.248 122.277 121.223 -0.324 0.000 2.131 205 L HA -0.033 4.303 4.340 -0.005 0.000 0.206 205 L C 1.543 178.349 176.870 -0.108 0.000 1.087 205 L CA 1.498 56.242 54.840 -0.159 0.000 0.767 205 L CB -0.487 41.506 42.059 -0.111 0.000 0.917 205 L HN 0.527 nan 8.230 nan 0.000 0.441 206 K N -1.450 118.888 120.400 -0.103 0.000 2.208 206 K HA 0.414 4.730 4.320 -0.005 0.000 0.241 206 K C -0.629 175.945 176.600 -0.043 0.000 1.087 206 K CA -0.981 55.272 56.287 -0.058 0.000 0.883 206 K CB 0.912 33.389 32.500 -0.039 0.000 1.360 206 K HN -0.317 nan 8.250 nan 0.000 0.496 207 E N 0.343 120.537 120.200 -0.010 0.000 2.349 207 E HA 0.249 4.596 4.350 -0.005 0.000 0.265 207 E C -0.338 176.287 176.600 0.042 0.000 1.064 207 E CA -0.390 56.023 56.400 0.022 0.000 0.886 207 E CB 1.410 31.137 29.700 0.046 0.000 1.036 207 E HN 0.665 nan 8.360 nan 0.000 0.413 208 A N 2.826 125.696 122.820 0.084 0.000 2.498 208 A HA 0.034 4.351 4.320 -0.005 0.000 0.239 208 A C 0.327 177.977 177.584 0.110 0.000 1.068 208 A CA 0.030 52.134 52.037 0.112 0.000 0.766 208 A CB 0.040 19.141 19.000 0.170 0.000 1.003 208 A HN 0.539 nan 8.150 nan 0.000 0.497 209 E N 1.112 121.328 120.200 0.026 0.000 2.374 209 E HA 0.182 4.528 4.350 -0.005 0.000 0.260 209 E C -0.333 176.074 176.600 -0.322 0.000 1.101 209 E CA -0.311 56.025 56.400 -0.106 0.000 0.907 209 E CB 0.630 30.269 29.700 -0.102 0.000 1.014 209 E HN 0.723 nan 8.360 nan 0.000 0.427 210 E N 0.027 119.809 120.200 -0.696 0.000 2.413 210 E HA 0.123 4.470 4.350 -0.005 0.000 0.263 210 E C 0.745 176.870 176.600 -0.792 0.000 1.015 210 E CA 0.608 56.121 56.400 -1.479 0.000 0.916 210 E CB 0.465 29.466 29.700 -1.165 0.000 0.947 210 E HN 0.818 nan 8.360 nan 0.000 0.440 211 G N 2.293 110.649 108.800 -0.739 0.000 2.217 211 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.246 211 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.246 211 G C 0.499 175.391 174.900 -0.013 0.000 0.990 211 G CA 0.443 45.409 45.100 -0.224 0.000 0.627 211 G HN 0.694 nan 8.290 nan 0.000 0.522 212 T N -0.879 113.706 114.554 0.052 0.000 2.902 212 T HA 0.521 4.868 4.350 -0.005 0.000 0.280 212 T C 1.411 176.218 174.700 0.179 0.000 0.992 212 T CA 0.591 62.755 62.100 0.107 0.000 1.015 212 T CB 1.588 70.514 68.868 0.096 0.000 1.044 212 T HN 0.237 nan 8.240 nan 0.000 0.520 213 D N 0.933 121.392 120.400 0.099 0.000 2.097 213 D HA -0.196 4.441 4.640 -0.005 0.000 0.195 213 D C 1.954 178.299 176.300 0.075 0.000 0.989 213 D CA 1.107 55.143 54.000 0.060 0.000 0.827 213 D CB -0.397 40.411 40.800 0.013 0.000 0.966 213 D HN 0.637 nan 8.370 nan 0.000 0.456 214 R N -0.883 119.676 120.500 0.098 0.000 2.081 214 R HA -0.106 4.231 4.340 -0.005 0.000 0.235 214 R C 2.232 178.595 176.300 0.104 0.000 1.131 214 R CA 1.373 57.523 56.100 0.084 0.000 0.960 214 R CB -0.516 29.843 30.300 0.098 0.000 0.856 214 R HN 0.372 nan 8.270 nan 0.000 0.436 215 W N 0.749 122.047 121.300 -0.004 0.000 2.355 215 W HA -0.154 4.502 4.660 -0.006 0.000 0.309 215 W C 1.990 178.515 176.519 0.011 0.000 1.206 215 W CA 1.932 59.278 57.345 0.001 0.000 1.284 215 W CB -0.408 29.057 29.460 0.009 0.000 1.145 215 W HN 0.151 nan 8.180 nan 0.000 0.502 216 A N 0.464 123.383 122.820 0.165 0.000 1.883 216 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 216 A C 2.109 179.576 177.584 -0.195 0.000 1.186 216 A CA 3.220 55.238 52.037 -0.031 0.000 0.624 216 A CB -1.630 17.446 19.000 0.127 0.000 0.822 216 A HN 0.599 nan 8.150 nan 0.000 0.444 217 V N -2.360 117.466 119.914 -0.146 0.000 2.427 217 V HA -0.039 4.078 4.120 -0.005 0.000 0.248 217 V C 2.549 178.490 176.094 -0.256 0.000 1.051 217 V CA 1.756 63.946 62.300 -0.184 0.000 1.048 217 V CB -1.601 30.152 31.823 -0.117 0.000 0.666 217 V HN 0.530 nan 8.190 nan 0.000 0.456 218 A N -0.383 122.280 122.820 -0.261 0.000 2.070 218 A HA -0.138 4.179 4.320 -0.005 0.000 0.220 218 A C 2.121 179.455 177.584 -0.417 0.000 1.159 218 A CA 1.605 53.473 52.037 -0.281 0.000 0.656 218 A CB -0.460 18.404 19.000 -0.226 0.000 0.800 218 A HN 0.606 nan 8.150 nan 0.000 0.453 219 Q N -1.482 117.950 119.800 -0.614 0.000 2.360 219 Q HA 0.186 4.523 4.340 -0.005 0.000 0.202 219 Q C 1.101 176.536 176.000 -0.941 0.000 0.915 219 Q CA 0.726 56.059 55.803 -0.784 0.000 0.943 219 Q CB 0.191 28.320 28.738 -1.015 0.000 1.064 219 Q HN 0.976 nan 8.270 nan 0.000 0.511 220 G N 0.781 109.165 108.800 -0.694 0.000 2.132 220 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.234 220 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.234 220 G C -0.346 174.154 174.900 -0.667 0.000 0.989 220 G CA -0.218 44.506 45.100 -0.626 0.000 0.676 220 G HN 0.199 nan 8.290 nan 0.000 0.522 221 F N -0.322 119.424 119.950 -0.341 0.000 2.458 221 F HA 0.660 5.184 4.527 -0.005 0.000 0.330 221 F C 0.828 176.389 175.800 -0.398 0.000 1.082 221 F CA -1.491 56.282 58.000 -0.378 0.000 0.995 221 F CB 1.684 40.487 39.000 -0.327 0.000 1.170 221 F HN -0.040 nan 8.300 nan 0.000 0.478 222 V N 1.860 121.613 119.914 -0.269 0.000 2.572 222 V HA 0.174 4.291 4.120 -0.005 0.000 0.291 222 V C 0.204 176.058 176.094 -0.400 0.000 1.039 222 V CA -0.072 62.054 62.300 -0.290 0.000 1.055 222 V CB 1.086 32.792 31.823 -0.195 0.000 0.969 222 V HN 0.772 nan 8.190 nan 0.000 0.482 223 S N 4.511 120.024 115.700 -0.311 0.000 2.437 223 S HA 0.758 5.225 4.470 -0.005 0.000 0.305 223 S C -0.259 174.130 174.600 -0.350 0.000 1.109 223 S CA -0.213 57.788 58.200 -0.332 0.000 1.099 223 S CB 1.092 64.198 63.200 -0.157 0.000 1.004 223 S HN 1.095 nan 8.310 nan 0.000 0.475 224 A N 4.426 126.974 122.820 -0.454 0.000 2.363 224 A HA 0.635 4.952 4.320 -0.005 0.000 0.296 224 A C -0.234 177.353 177.584 0.005 0.000 1.237 224 A CA -0.647 51.233 52.037 -0.261 0.000 0.773 224 A CB 0.837 19.582 19.000 -0.424 0.000 1.153 224 A HN 0.709 nan 8.150 nan 0.000 0.473 225 T N 5.859 120.417 114.554 0.008 0.000 2.756 225 T HA 0.542 4.888 4.350 -0.005 0.000 0.290 225 T C -2.703 172.021 174.700 0.040 0.000 0.985 225 T CA -1.133 60.992 62.100 0.043 0.000 0.955 225 T CB 1.284 70.147 68.868 -0.009 0.000 0.930 225 T HN 0.535 nan 8.240 nan 0.000 0.451 226 P HA 0.315 nan 4.420 nan 0.000 0.276 226 P C -0.819 176.443 177.300 -0.063 0.000 1.230 226 P CA -0.434 62.662 63.100 -0.006 0.000 0.776 226 P CB 0.985 32.660 31.700 -0.040 0.000 0.888 227 L N 2.994 124.148 121.223 -0.116 0.000 2.331 227 L HA 0.587 4.924 4.340 -0.005 0.000 0.275 227 L C 0.932 177.673 176.870 -0.216 0.000 1.022 227 L CA -0.973 53.769 54.840 -0.164 0.000 0.812 227 L CB 1.947 43.890 42.059 -0.193 0.000 1.257 227 L HN 0.371 nan 8.230 nan 0.000 0.435 228 R N 2.146 122.532 120.500 -0.191 0.000 2.514 228 R HA 0.460 4.796 4.340 -0.005 0.000 0.301 228 R C 0.057 176.235 176.300 -0.203 0.000 0.962 228 R CA -0.643 55.350 56.100 -0.179 0.000 0.882 228 R CB 1.259 31.490 30.300 -0.115 0.000 1.143 228 R HN 0.729 nan 8.270 nan 0.000 0.452 229 L N 1.352 122.464 121.223 -0.184 0.000 2.375 229 L HA 0.107 4.443 4.340 -0.005 0.000 0.215 229 L C 0.431 177.221 176.870 -0.133 0.000 1.108 229 L CA 0.281 55.020 54.840 -0.169 0.000 0.830 229 L CB -0.061 41.936 42.059 -0.103 0.000 0.959 229 L HN 0.672 nan 8.230 nan 0.000 0.457 230 D N 0.956 121.301 120.400 -0.091 0.000 2.352 230 D HA 0.118 4.755 4.640 -0.005 0.000 0.245 230 D C 0.841 177.104 176.300 -0.062 0.000 1.224 230 D CA 0.033 53.997 54.000 -0.060 0.000 0.879 230 D CB 1.211 41.992 40.800 -0.032 0.000 1.057 230 D HN 0.070 nan 8.370 nan 0.000 0.491 231 L N 2.614 123.803 121.223 -0.057 0.000 2.599 231 L HA 0.059 4.396 4.340 -0.005 0.000 0.230 231 L C 0.949 177.838 176.870 0.031 0.000 1.141 231 L CA 0.165 54.997 54.840 -0.014 0.000 0.877 231 L CB -0.338 41.728 42.059 0.012 0.000 1.009 231 L HN 0.232 nan 8.230 nan 0.000 0.447 232 T N 0.431 114.993 114.554 0.014 0.000 2.902 232 T HA -0.042 4.305 4.350 -0.005 0.000 0.301 232 T C 0.214 174.927 174.700 0.022 0.000 1.012 232 T CA 0.012 62.125 62.100 0.021 0.000 1.151 232 T CB 0.774 69.648 68.868 0.010 0.000 0.946 232 T HN 0.021 nan 8.240 nan 0.000 0.542 233 D N 2.730 123.147 120.400 0.028 0.000 2.468 233 D HA 0.102 4.739 4.640 -0.005 0.000 0.218 233 D C 1.083 177.391 176.300 0.014 0.000 1.155 233 D CA -0.386 53.628 54.000 0.023 0.000 0.924 233 D CB 0.451 41.269 40.800 0.029 0.000 1.029 233 D HN 0.536 nan 8.370 nan 0.000 0.515 234 E N 0.891 121.095 120.200 0.008 0.000 2.265 234 E HA -0.160 4.187 4.350 -0.005 0.000 0.196 234 E C 1.635 178.236 176.600 0.003 0.000 0.996 234 E CA 1.239 57.642 56.400 0.004 0.000 0.832 234 E CB 0.114 29.814 29.700 0.001 0.000 0.756 234 E HN 0.599 nan 8.360 nan 0.000 0.491 235 T N -1.176 113.380 114.554 0.004 0.000 3.051 235 T HA -0.067 4.280 4.350 -0.005 0.000 0.269 235 T C 1.557 176.258 174.700 0.002 0.000 1.127 235 T CA 0.573 62.674 62.100 0.002 0.000 1.107 235 T CB -0.023 68.846 68.868 0.002 0.000 0.898 235 T HN 0.083 nan 8.240 nan 0.000 0.517 236 R N -0.107 120.395 120.500 0.004 0.000 2.508 236 R HA 0.424 4.761 4.340 -0.005 0.000 0.300 236 R C 0.051 176.352 176.300 0.003 0.000 0.970 236 R CA -0.318 55.784 56.100 0.004 0.000 1.102 236 R CB 0.323 30.627 30.300 0.006 0.000 1.246 236 R HN 0.359 nan 8.270 nan 0.000 0.539 237 L N 1.917 123.142 121.223 0.002 0.000 2.467 237 L HA 0.047 4.383 4.340 -0.005 0.000 0.270 237 L C 0.406 177.274 176.870 -0.003 0.000 1.205 237 L CA 0.504 55.345 54.840 0.001 0.000 0.828 237 L CB 0.400 42.459 42.059 0.000 0.000 1.101 237 L HN -0.009 nan 8.230 nan 0.000 0.479 238 Q N 1.835 121.632 119.800 -0.005 0.000 2.495 238 Q HA 0.574 4.911 4.340 -0.005 0.000 0.287 238 Q C -2.234 173.759 176.000 -0.013 0.000 1.078 238 Q CA -1.423 54.375 55.803 -0.009 0.000 0.793 238 Q CB 1.554 30.287 28.738 -0.009 0.000 1.459 238 Q HN 0.470 nan 8.270 nan 0.000 0.422 239 P HA 0.290 nan 4.420 nan 0.000 0.281 239 P C -0.487 176.795 177.300 -0.030 0.000 1.281 239 P CA -0.282 62.803 63.100 -0.024 0.000 0.811 239 P CB 0.536 32.219 31.700 -0.027 0.000 1.154 240 T N -2.165 112.364 114.554 -0.042 0.000 2.874 240 T HA 0.336 4.682 4.350 -0.005 0.000 0.281 240 T C 0.886 175.546 174.700 -0.067 0.000 0.994 240 T CA -0.784 61.287 62.100 -0.049 0.000 1.015 240 T CB 0.317 69.152 68.868 -0.055 0.000 1.028 240 T HN 0.282 nan 8.240 nan 0.000 0.523 241 L N 0.991 122.176 121.223 -0.063 0.000 2.848 241 L HA 0.374 4.710 4.340 -0.005 0.000 0.240 241 L C 1.318 178.127 176.870 -0.102 0.000 1.232 241 L CA -0.698 54.101 54.840 -0.069 0.000 1.031 241 L CB -0.640 41.395 42.059 -0.040 0.000 1.338 241 L HN 0.864 nan 8.230 nan 0.000 0.509 242 A N 0.615 123.335 122.820 -0.167 0.000 2.515 242 A HA 0.271 4.588 4.320 -0.005 0.000 0.263 242 A C 0.523 177.774 177.584 -0.554 0.000 1.096 242 A CA -0.039 51.836 52.037 -0.269 0.000 0.769 242 A CB -0.697 18.132 19.000 -0.284 0.000 1.040 242 A HN 0.782 nan 8.150 nan 0.000 0.505 243 H N 0.000 119.070 119.070 0.000 0.000 2.539 243 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 243 H CA 0.000 56.048 56.048 0.000 0.000 1.023 243 H CB 0.000 29.762 29.762 0.000 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496