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 1vay_1_D DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.002 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 2.053 122.452 120.400 -0.002 0.000 2.262 12 K HA 0.765 5.085 4.320 -0.000 0.000 0.282 12 K C -0.216 176.382 176.600 -0.003 0.000 1.066 12 K CA -0.381 55.905 56.287 -0.003 0.000 0.901 12 K CB 0.662 33.160 32.500 -0.003 0.000 1.089 12 K HN 0.651 nan 8.250 nan 0.000 0.476 13 V N 2.451 122.363 119.914 -0.003 0.000 2.472 13 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 13 V C -0.105 175.987 176.094 -0.004 0.000 1.037 13 V CA -0.857 61.442 62.300 -0.002 0.000 0.908 13 V CB 1.626 33.449 31.823 -0.000 0.000 0.985 13 V HN 0.622 nan 8.190 nan 0.000 0.454 14 V N 4.672 124.582 119.914 -0.006 0.000 2.914 14 V HA 0.469 4.589 4.120 -0.000 0.000 0.314 14 V C -0.557 175.527 176.094 -0.018 0.000 1.084 14 V CA -0.836 61.457 62.300 -0.011 0.000 0.963 14 V CB 2.151 33.967 31.823 -0.012 0.000 1.025 14 V HN 0.714 nan 8.190 nan 0.000 0.432 15 L N 3.495 124.700 121.223 -0.030 0.000 2.281 15 L HA 0.740 5.080 4.340 -0.000 0.000 0.285 15 L C 0.618 177.451 176.870 -0.061 0.000 1.074 15 L CA 0.873 55.677 54.840 -0.059 0.000 0.817 15 L CB 0.594 42.591 42.059 -0.104 0.000 1.168 15 L HN 0.743 nan 8.230 nan 0.000 0.434 16 G N 3.772 112.540 108.800 -0.053 0.000 2.773 16 G HA2 0.239 4.199 3.960 -0.000 0.000 0.186 16 G HA3 0.239 4.199 3.960 -0.000 0.000 0.186 16 G C -0.597 174.275 174.900 -0.047 0.000 1.411 16 G CA -0.666 44.411 45.100 -0.039 0.000 1.054 16 G HN 0.679 nan 8.290 nan 0.000 0.579 17 Q N 0.083 119.867 119.800 -0.026 0.000 2.414 17 Q HA 0.266 4.606 4.340 -0.000 0.000 0.288 17 Q C -0.376 175.614 176.000 -0.016 0.000 1.086 17 Q CA 0.866 56.660 55.803 -0.015 0.000 0.943 17 Q CB 0.364 29.100 28.738 -0.004 0.000 1.282 17 Q HN 0.689 nan 8.270 nan 0.000 0.438 18 N N -0.510 118.196 118.700 0.011 0.000 3.043 18 N HA 0.332 5.072 4.740 -0.000 0.000 0.243 18 N C -1.993 173.582 175.510 0.107 0.000 1.347 18 N CA -0.902 52.174 53.050 0.043 0.000 0.896 18 N CB 1.323 39.792 38.487 -0.030 0.000 1.501 18 N HN 0.607 nan 8.380 nan 0.000 0.504 19 Q N -0.941 118.926 119.800 0.111 0.000 2.578 19 Q HA 0.556 4.896 4.340 -0.000 0.000 0.284 19 Q C -1.910 174.136 176.000 0.078 0.000 0.960 19 Q CA -1.113 54.739 55.803 0.081 0.000 0.809 19 Q CB 1.930 30.640 28.738 -0.045 0.000 1.462 19 Q HN 0.856 nan 8.270 nan 0.000 0.392 20 Y N -1.400 118.768 120.300 -0.220 0.000 2.624 20 Y HA 0.876 5.426 4.550 -0.000 0.000 0.334 20 Y C -0.752 174.968 175.900 -0.301 0.000 1.155 20 Y CA 0.027 57.975 58.100 -0.253 0.000 1.046 20 Y CB 1.386 39.665 38.460 -0.302 0.000 1.316 20 Y HN 1.140 nan 8.280 nan 0.000 0.457 21 G N 1.714 110.195 108.800 -0.530 0.000 2.336 21 G HA2 0.390 4.350 3.960 -0.000 0.000 0.286 21 G HA3 0.390 4.350 3.960 -0.000 0.000 0.286 21 G C -2.208 172.523 174.900 -0.283 0.000 1.269 21 G CA -1.197 43.547 45.100 -0.594 0.000 0.873 21 G HN 0.611 nan 8.290 nan 0.000 0.494 22 K N 0.450 120.700 120.400 -0.249 0.000 2.265 22 K HA 0.775 5.095 4.320 -0.000 0.000 0.267 22 K C 0.101 176.626 176.600 -0.125 0.000 0.994 22 K CA 0.182 56.386 56.287 -0.139 0.000 0.860 22 K CB 1.055 33.498 32.500 -0.096 0.000 1.099 22 K HN 0.975 nan 8.250 nan 0.000 0.448 23 A N 3.721 126.487 122.820 -0.091 0.000 2.303 23 A HA 0.416 4.736 4.320 -0.000 0.000 0.317 23 A C -0.775 176.788 177.584 -0.036 0.000 1.149 23 A CA -0.345 51.647 52.037 -0.074 0.000 0.822 23 A CB 0.097 19.056 19.000 -0.068 0.000 1.131 23 A HN 0.921 nan 8.150 nan 0.000 0.493 24 E N -0.144 120.042 120.200 -0.024 0.000 2.240 24 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 24 E C -0.907 175.708 176.600 0.025 0.000 1.385 24 E CA 0.381 56.787 56.400 0.010 0.000 0.686 24 E CB -1.635 28.078 29.700 0.022 0.000 1.125 24 E HN 0.368 nan 8.360 nan 0.000 0.359 25 V N 2.494 122.412 119.914 0.006 0.000 2.353 25 V HA 0.126 4.246 4.120 -0.000 0.000 0.264 25 V C 0.826 176.944 176.094 0.042 0.000 1.049 25 V CA -0.324 61.980 62.300 0.006 0.000 0.896 25 V CB 0.964 32.723 31.823 -0.107 0.000 1.025 25 V HN 0.221 nan 8.190 nan 0.000 0.475 26 R N 4.449 125.027 120.500 0.130 0.000 2.248 26 R HA 0.360 4.700 4.340 -0.000 0.000 0.337 26 R C -0.603 175.835 176.300 0.232 0.000 1.085 26 R CA -0.400 55.801 56.100 0.169 0.000 0.934 26 R CB 0.822 31.217 30.300 0.158 0.000 1.034 26 R HN 0.539 nan 8.270 nan 0.000 0.465 27 L N 3.092 124.418 121.223 0.172 0.000 2.329 27 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 27 L C -0.973 175.988 176.870 0.151 0.000 1.014 27 L CA -0.634 54.329 54.840 0.206 0.000 0.814 27 L CB 2.173 44.262 42.059 0.051 0.000 1.257 27 L HN 0.237 nan 8.230 nan 0.000 0.424 28 V N 4.427 124.421 119.914 0.134 0.000 2.482 28 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 28 V C -0.677 175.423 176.094 0.011 0.000 1.026 28 V CA -0.673 61.653 62.300 0.044 0.000 0.856 28 V CB 1.497 33.316 31.823 -0.007 0.000 1.001 28 V HN 0.755 nan 8.190 nan 0.000 0.424 29 K N 4.816 125.203 120.400 -0.021 0.000 2.293 29 K HA 0.635 4.955 4.320 -0.000 0.000 0.267 29 K C -1.136 175.369 176.600 -0.157 0.000 1.010 29 K CA -0.303 55.949 56.287 -0.058 0.000 0.875 29 K CB 1.542 34.016 32.500 -0.043 0.000 1.106 29 K HN 0.386 nan 8.250 nan 0.000 0.450 30 V N 4.155 123.977 119.914 -0.152 0.000 2.394 30 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 30 V C -0.232 175.736 176.094 -0.210 0.000 1.031 30 V CA -0.711 61.473 62.300 -0.194 0.000 0.881 30 V CB 1.655 33.371 31.823 -0.178 0.000 0.982 30 V HN 0.832 nan 8.190 nan 0.000 0.451 31 T N 5.850 120.275 114.554 -0.215 0.000 2.753 31 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 31 T C 0.466 175.012 174.700 -0.256 0.000 0.981 31 T CA -0.491 61.492 62.100 -0.195 0.000 0.956 31 T CB 0.237 69.015 68.868 -0.150 0.000 0.936 31 T HN 0.854 nan 8.240 nan 0.000 0.463 32 R N 1.327 121.647 120.500 -0.300 0.000 2.617 32 R HA 0.203 4.543 4.340 -0.000 0.000 0.432 32 R C 0.351 176.561 176.300 -0.150 0.000 1.018 32 R CA -0.559 55.299 56.100 -0.404 0.000 1.077 32 R CB -0.832 28.919 30.300 -0.915 0.000 1.394 32 R HN 0.373 nan 8.270 nan 0.000 0.608 33 N N -0.087 118.562 118.700 -0.085 0.000 2.521 33 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 33 N C -0.037 175.472 175.510 -0.001 0.000 1.146 33 N CA 0.789 53.815 53.050 -0.040 0.000 0.893 33 N CB 0.348 38.812 38.487 -0.038 0.000 0.975 33 N HN 0.463 nan 8.380 nan 0.000 0.451 34 T N -5.801 108.768 114.554 0.026 0.000 2.864 34 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 34 T C 0.721 175.512 174.700 0.152 0.000 1.082 34 T CA -0.538 61.602 62.100 0.067 0.000 1.009 34 T CB 1.293 70.196 68.868 0.058 0.000 1.234 34 T HN -0.064 nan 8.240 nan 0.000 0.526 35 A N -0.026 122.875 122.820 0.134 0.000 2.067 35 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 35 A C 1.486 179.187 177.584 0.195 0.000 1.156 35 A CA 0.580 52.707 52.037 0.152 0.000 0.683 35 A CB -0.520 18.522 19.000 0.069 0.000 0.808 35 A HN 0.649 nan 8.150 nan 0.000 0.455 36 R N 1.510 122.122 120.500 0.186 0.000 2.308 36 R HA 0.211 4.551 4.340 -0.000 0.000 0.325 36 R C -0.698 175.788 176.300 0.310 0.000 1.161 36 R CA -0.104 56.107 56.100 0.186 0.000 1.022 36 R CB -1.012 29.356 30.300 0.113 0.000 1.091 36 R HN 0.619 nan 8.270 nan 0.000 0.497 37 H N 2.222 121.403 119.070 0.186 0.000 2.629 37 H HA 0.158 4.714 4.556 -0.000 0.000 0.357 37 H C -0.154 175.312 175.328 0.230 0.000 1.121 37 H CA -0.389 55.779 56.048 0.201 0.000 1.406 37 H CB 1.135 31.062 29.762 0.276 0.000 1.456 37 H HN 0.428 nan 8.280 nan 0.000 0.579 38 E N 2.434 122.725 120.200 0.151 0.000 2.227 38 E HA 0.329 4.679 4.350 -0.000 0.000 0.268 38 E C -0.458 176.033 176.600 -0.182 0.000 0.907 38 E CA -0.801 55.611 56.400 0.019 0.000 0.786 38 E CB 2.607 32.292 29.700 -0.025 0.000 1.191 38 E HN 0.364 nan 8.360 nan 0.000 0.411 39 I N 2.109 122.485 120.570 -0.322 0.000 2.418 39 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 39 I C -0.177 175.788 176.117 -0.253 0.000 1.008 39 I CA -0.519 60.506 61.300 -0.458 0.000 1.104 39 I CB 1.436 38.861 38.000 -0.958 0.000 1.264 39 I HN 0.301 nan 8.210 nan 0.000 0.438 40 Q N 4.074 123.751 119.800 -0.205 0.000 2.333 40 Q HA 0.411 4.751 4.340 -0.000 0.000 0.268 40 Q C -1.194 174.802 176.000 -0.007 0.000 1.007 40 Q CA -0.680 55.068 55.803 -0.092 0.000 0.810 40 Q CB 2.808 31.431 28.738 -0.192 0.000 1.264 40 Q HN 0.386 nan 8.270 nan 0.000 0.452 41 D N 3.726 124.173 120.400 0.078 0.000 2.505 41 D HA 0.489 5.129 4.640 -0.000 0.000 0.250 41 D C -1.472 174.888 176.300 0.100 0.000 1.164 41 D CA -0.271 53.839 54.000 0.183 0.000 0.870 41 D CB 0.806 41.891 40.800 0.474 0.000 1.160 41 D HN 0.433 nan 8.370 nan 0.000 0.549 42 L N 2.626 123.891 121.223 0.070 0.000 2.350 42 L HA 0.557 4.897 4.340 -0.000 0.000 0.260 42 L C 0.039 176.932 176.870 0.038 0.000 1.015 42 L CA -1.028 53.763 54.840 -0.081 0.000 0.821 42 L CB 2.354 44.341 42.059 -0.120 0.000 1.370 42 L HN 0.282 nan 8.230 nan 0.000 0.416 43 N N 0.625 119.297 118.700 -0.047 0.000 2.569 43 N HA 0.489 5.229 4.740 -0.000 0.000 0.254 43 N C -1.614 173.882 175.510 -0.022 0.000 1.004 43 N CA -0.347 52.745 53.050 0.069 0.000 0.904 43 N CB 1.544 40.143 38.487 0.186 0.000 1.165 43 N HN 0.275 nan 8.380 nan 0.000 0.513 44 V N 2.241 122.146 119.914 -0.014 0.000 2.472 44 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 44 V C 0.290 176.363 176.094 -0.034 0.000 1.037 44 V CA -0.311 61.975 62.300 -0.022 0.000 0.908 44 V CB 1.604 33.427 31.823 0.001 0.000 0.985 44 V HN 0.537 nan 8.190 nan 0.000 0.454 45 T N 3.069 117.597 114.554 -0.043 0.000 2.841 45 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 45 T C -0.433 174.195 174.700 -0.120 0.000 0.991 45 T CA -0.349 61.699 62.100 -0.088 0.000 0.966 45 T CB 1.484 70.290 68.868 -0.103 0.000 0.962 45 T HN 0.715 nan 8.240 nan 0.000 0.438 46 S N 3.449 119.038 115.700 -0.185 0.000 2.519 46 S HA 0.603 5.073 4.470 -0.000 0.000 0.309 46 S C -1.193 173.064 174.600 -0.570 0.000 1.100 46 S CA -0.589 57.422 58.200 -0.315 0.000 1.059 46 S CB 0.856 64.028 63.200 -0.047 0.000 1.008 46 S HN 0.686 nan 8.310 nan 0.000 0.478 47 Q N 3.358 122.613 119.800 -0.908 0.000 2.315 47 Q HA 0.521 4.861 4.340 -0.000 0.000 0.273 47 Q C -1.333 174.134 176.000 -0.887 0.000 1.053 47 Q CA -0.655 54.670 55.803 -0.795 0.000 0.817 47 Q CB 2.160 30.564 28.738 -0.556 0.000 1.326 47 Q HN 0.650 nan 8.270 nan 0.000 0.423 48 L N 1.731 122.541 121.223 -0.687 0.000 2.344 48 L HA 0.680 5.020 4.340 -0.000 0.000 0.272 48 L C -0.221 176.666 176.870 0.027 0.000 1.035 48 L CA -0.825 53.824 54.840 -0.319 0.000 0.807 48 L CB 1.335 43.275 42.059 -0.198 0.000 1.237 48 L HN 0.421 nan 8.230 nan 0.000 0.442 49 R N 0.529 121.133 120.500 0.173 0.000 2.686 49 R HA 0.813 5.153 4.340 -0.000 0.000 0.283 49 R C -0.278 176.140 176.300 0.195 0.000 0.978 49 R CA -0.477 55.772 56.100 0.248 0.000 0.897 49 R CB 2.319 32.662 30.300 0.072 0.000 1.192 49 R HN 0.892 nan 8.270 nan 0.000 0.457 50 G N 0.930 109.753 108.800 0.038 0.000 2.564 50 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.139 50 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.139 50 G C -1.767 172.872 174.900 -0.436 0.000 1.147 50 G CA -0.599 44.362 45.100 -0.231 0.000 1.031 50 G HN 0.512 nan 8.290 nan 0.000 0.482 51 D N 0.293 120.341 120.400 -0.586 0.000 2.467 51 D HA 0.611 5.251 4.640 -0.000 0.000 0.220 51 D C -0.432 175.547 176.300 -0.535 0.000 1.103 51 D CA -0.560 53.201 54.000 -0.398 0.000 0.886 51 D CB -0.086 40.627 40.800 -0.147 0.000 1.025 51 D HN 0.199 nan 8.370 nan 0.000 0.514 52 F N 2.108 122.119 119.950 0.101 0.000 2.805 52 F HA 0.207 4.734 4.527 -0.000 0.000 0.317 52 F C 1.732 177.582 175.800 0.083 0.000 1.146 52 F CA -0.625 57.438 58.000 0.104 0.000 1.265 52 F CB 0.599 39.671 39.000 0.120 0.000 0.992 52 F HN 0.275 nan 8.300 nan 0.000 0.511 53 E N 2.024 122.290 120.200 0.110 0.000 2.049 53 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 53 E C 2.299 178.942 176.600 0.072 0.000 1.007 53 E CA 2.076 58.506 56.400 0.049 0.000 0.809 53 E CB -0.132 29.574 29.700 0.010 0.000 0.749 53 E HN 0.332 nan 8.360 nan 0.000 0.450 54 A N 0.686 123.523 122.820 0.030 0.000 1.933 54 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 54 A C 2.457 180.034 177.584 -0.013 0.000 1.175 54 A CA 2.177 54.199 52.037 -0.025 0.000 0.628 54 A CB -1.084 17.844 19.000 -0.120 0.000 0.814 54 A HN 0.423 nan 8.150 nan 0.000 0.444 55 A N -0.650 122.184 122.820 0.023 0.000 1.908 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 55 A C 1.994 179.544 177.584 -0.057 0.000 1.181 55 A CA 2.124 54.136 52.037 -0.042 0.000 0.627 55 A CB -0.831 18.135 19.000 -0.058 0.000 0.818 55 A HN 0.664 nan 8.150 nan 0.000 0.445 56 H N -0.540 118.499 119.070 -0.052 0.000 2.307 56 H HA -0.044 4.512 4.556 -0.000 0.000 0.303 56 H C 2.686 177.988 175.328 -0.042 0.000 1.073 56 H CA 2.255 58.275 56.048 -0.047 0.000 1.338 56 H CB -0.506 29.244 29.762 -0.020 0.000 1.389 56 H HN 0.647 nan 8.280 nan 0.000 0.503 57 T N -2.347 112.268 114.554 0.102 0.000 2.857 57 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 57 T C 1.869 176.569 174.700 -0.001 0.000 1.048 57 T CA 1.029 63.151 62.100 0.037 0.000 1.139 57 T CB -0.120 68.761 68.868 0.022 0.000 0.874 57 T HN 0.310 nan 8.240 nan 0.000 0.455 58 A N -0.319 122.490 122.820 -0.018 0.000 2.456 58 A HA 0.699 5.019 4.320 -0.000 0.000 0.237 58 A C 1.739 179.289 177.584 -0.056 0.000 1.217 58 A CA 0.503 52.517 52.037 -0.038 0.000 0.962 58 A CB -0.148 18.825 19.000 -0.045 0.000 1.079 58 A HN 1.398 nan 8.150 nan 0.000 0.536 59 G N 0.420 109.179 108.800 -0.069 0.000 2.147 59 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 59 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 59 G C -0.194 174.645 174.900 -0.101 0.000 1.005 59 G CA 0.352 45.397 45.100 -0.092 0.000 0.713 59 G HN 0.668 nan 8.290 nan 0.000 0.515 60 D N 0.355 120.691 120.400 -0.108 0.000 2.365 60 D HA 0.321 4.961 4.640 -0.000 0.000 0.237 60 D C 1.160 177.363 176.300 -0.162 0.000 1.190 60 D CA -0.690 53.230 54.000 -0.133 0.000 0.867 60 D CB 0.047 40.757 40.800 -0.151 0.000 1.050 60 D HN 0.116 nan 8.370 nan 0.000 0.491 61 N N 3.143 121.753 118.700 -0.150 0.000 2.370 61 N HA 0.024 4.764 4.740 -0.000 0.000 0.198 61 N C 1.270 176.687 175.510 -0.156 0.000 1.156 61 N CA 0.099 53.057 53.050 -0.153 0.000 0.839 61 N CB 0.598 39.008 38.487 -0.128 0.000 0.989 61 N HN 0.503 nan 8.380 nan 0.000 0.468 62 A N 0.383 123.073 122.820 -0.218 0.000 2.024 62 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 62 A C 1.502 178.893 177.584 -0.321 0.000 1.164 62 A CA 1.334 53.225 52.037 -0.244 0.000 0.643 62 A CB -0.389 18.422 19.000 -0.316 0.000 0.806 62 A HN 0.261 nan 8.150 nan 0.000 0.451 63 H N -1.418 117.360 119.070 -0.486 0.000 2.563 63 H HA 0.205 4.761 4.556 -0.000 0.000 0.264 63 H C 0.215 175.486 175.328 -0.095 0.000 0.957 63 H CA -0.069 55.487 56.048 -0.820 0.000 1.173 63 H CB -0.123 29.142 29.762 -0.829 0.000 1.420 63 H HN 0.162 nan 8.280 nan 0.000 0.551 64 V N 2.816 122.740 119.914 0.016 0.000 2.341 64 V HA -0.008 4.112 4.120 -0.000 0.000 0.248 64 V C 0.449 176.582 176.094 0.066 0.000 1.107 64 V CA -0.236 62.029 62.300 -0.058 0.000 1.069 64 V CB -0.068 31.595 31.823 -0.267 0.000 1.177 64 V HN -0.047 nan 8.190 nan 0.000 0.492 65 V N 5.743 125.759 119.914 0.170 0.000 2.409 65 V HA 0.218 4.338 4.120 -0.000 0.000 0.270 65 V C 1.210 177.364 176.094 0.099 0.000 1.019 65 V CA -0.027 62.294 62.300 0.036 0.000 1.066 65 V CB 0.446 32.129 31.823 -0.233 0.000 1.021 65 V HN 0.952 nan 8.190 nan 0.000 0.476 66 A N 4.681 127.548 122.820 0.078 0.000 2.609 66 A HA 0.117 4.437 4.320 -0.000 0.000 0.232 66 A C 1.766 179.375 177.584 0.041 0.000 1.041 66 A CA 0.670 52.750 52.037 0.071 0.000 0.753 66 A CB 0.040 19.070 19.000 0.051 0.000 0.966 66 A HN 1.147 nan 8.150 nan 0.000 0.510 67 T N -0.499 114.079 114.554 0.041 0.000 2.881 67 T HA -0.190 4.160 4.350 -0.000 0.000 0.270 67 T C 1.227 175.915 174.700 -0.020 0.000 1.068 67 T CA 1.943 64.016 62.100 -0.045 0.000 1.131 67 T CB -0.397 68.453 68.868 -0.031 0.000 0.871 67 T HN 0.737 nan 8.240 nan 0.000 0.479 68 D N 1.000 121.410 120.400 0.017 0.000 2.144 68 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 68 D C 2.132 178.468 176.300 0.060 0.000 0.978 68 D CA 1.436 55.459 54.000 0.038 0.000 0.833 68 D CB -0.296 40.529 40.800 0.041 0.000 0.961 68 D HN 0.418 nan 8.370 nan 0.000 0.470 69 T N -0.299 114.296 114.554 0.069 0.000 2.777 69 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 69 T C 1.873 176.655 174.700 0.137 0.000 1.040 69 T CA 0.942 63.111 62.100 0.114 0.000 1.141 69 T CB -0.249 68.709 68.868 0.150 0.000 0.868 69 T HN 0.254 nan 8.240 nan 0.000 0.444 70 Q N 0.689 120.539 119.800 0.083 0.000 2.135 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 70 Q C 2.395 178.434 176.000 0.064 0.000 0.981 70 Q CA 1.236 57.095 55.803 0.093 0.000 0.856 70 Q CB -0.164 28.443 28.738 -0.219 0.000 0.902 70 Q HN 0.440 nan 8.270 nan 0.000 0.425 71 K N 0.655 121.069 120.400 0.022 0.000 2.026 71 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 71 K C 1.605 178.239 176.600 0.058 0.000 1.048 71 K CA 1.328 57.622 56.287 0.011 0.000 0.929 71 K CB 0.062 32.603 32.500 0.068 0.000 0.713 71 K HN 0.123 nan 8.250 nan 0.000 0.439 72 N N 0.455 119.225 118.700 0.117 0.000 2.104 72 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 72 N C 1.669 177.216 175.510 0.062 0.000 1.024 72 N CA 1.815 54.954 53.050 0.149 0.000 0.853 72 N CB -0.742 37.814 38.487 0.115 0.000 1.008 72 N HN 0.253 nan 8.380 nan 0.000 0.424 73 T N 0.847 115.374 114.554 -0.045 0.000 2.746 73 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 73 T C 2.160 176.620 174.700 -0.399 0.000 1.039 73 T CA 0.885 62.781 62.100 -0.341 0.000 1.142 73 T CB -0.425 68.191 68.868 -0.419 0.000 0.866 73 T HN -0.026 nan 8.240 nan 0.000 0.444 74 V N 0.417 120.191 119.914 -0.232 0.000 2.324 74 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 74 V C 2.175 178.260 176.094 -0.014 0.000 1.060 74 V CA 1.721 63.924 62.300 -0.161 0.000 1.042 74 V CB -0.755 30.914 31.823 -0.257 0.000 0.650 74 V HN 0.497 nan 8.190 nan 0.000 0.450 75 Y N 0.228 120.585 120.300 0.094 0.000 2.220 75 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 75 Y C 2.473 178.446 175.900 0.122 0.000 1.129 75 Y CA 0.811 58.973 58.100 0.103 0.000 1.161 75 Y CB -1.102 37.395 38.460 0.061 0.000 0.997 75 Y HN 0.170 nan 8.280 nan 0.000 0.522 76 A N -0.162 122.798 122.820 0.233 0.000 1.902 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 76 A C 2.193 179.983 177.584 0.344 0.000 1.181 76 A CA 1.455 53.621 52.037 0.215 0.000 0.623 76 A CB -1.350 17.730 19.000 0.132 0.000 0.818 76 A HN 0.498 nan 8.150 nan 0.000 0.443 77 F N -0.096 119.895 119.950 0.068 0.000 2.171 77 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 77 F C 2.879 178.836 175.800 0.261 0.000 1.090 77 F CA 0.355 58.417 58.000 0.104 0.000 1.293 77 F CB -0.113 38.896 39.000 0.015 0.000 1.013 77 F HN 0.328 nan 8.300 nan 0.000 0.486 78 A N 0.456 123.566 122.820 0.483 0.000 1.978 78 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 78 A C 1.965 179.686 177.584 0.230 0.000 1.170 78 A CA 1.852 54.058 52.037 0.281 0.000 0.636 78 A CB -0.745 18.353 19.000 0.164 0.000 0.810 78 A HN 0.293 nan 8.150 nan 0.000 0.448 79 R N 0.792 121.411 120.500 0.197 0.000 2.119 79 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 79 R C 1.303 177.649 176.300 0.076 0.000 1.146 79 R CA 2.312 58.480 56.100 0.114 0.000 0.962 79 R CB -0.723 29.639 30.300 0.104 0.000 0.863 79 R HN 0.542 nan 8.270 nan 0.000 0.442 80 D N -0.479 119.976 120.400 0.092 0.000 2.219 80 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 80 D C 0.858 177.183 176.300 0.042 0.000 0.970 80 D CA 1.532 55.557 54.000 0.043 0.000 0.851 80 D CB -0.173 40.632 40.800 0.008 0.000 0.943 80 D HN 0.492 nan 8.370 nan 0.000 0.488 81 G N 0.605 109.469 108.800 0.106 0.000 2.707 81 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 81 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 81 G C -0.799 174.201 174.900 0.166 0.000 1.315 81 G CA -0.485 44.622 45.100 0.011 0.000 0.832 81 G HN 0.212 nan 8.290 nan 0.000 0.573 82 F N -2.795 117.110 119.950 -0.075 0.000 2.641 82 F HA 0.850 5.377 4.527 -0.000 0.000 0.308 82 F C 0.734 176.517 175.800 -0.029 0.000 1.105 82 F CA -0.475 57.511 58.000 -0.023 0.000 0.964 82 F CB 0.902 39.905 39.000 0.005 0.000 1.294 82 F HN 1.244 nan 8.300 nan 0.000 0.442 83 A N 0.748 123.622 122.820 0.090 0.000 1.930 83 A HA 0.374 4.694 4.320 -0.000 0.000 0.215 83 A C 0.880 178.520 177.584 0.092 0.000 1.176 83 A CA 1.658 53.714 52.037 0.032 0.000 0.632 83 A CB -0.643 18.398 19.000 0.069 0.000 0.819 83 A HN 1.124 nan 8.150 nan 0.000 0.445 84 T N -6.296 108.389 114.554 0.219 0.000 2.864 84 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 84 T C 0.609 175.458 174.700 0.247 0.000 1.166 84 T CA 0.260 62.486 62.100 0.210 0.000 1.007 84 T CB 1.142 70.127 68.868 0.196 0.000 1.219 84 T HN -0.067 nan 8.240 nan 0.000 0.506 85 T N 1.064 115.696 114.554 0.130 0.000 2.720 85 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 85 T C 1.611 176.267 174.700 -0.073 0.000 1.037 85 T CA 2.107 64.228 62.100 0.035 0.000 1.144 85 T CB -0.424 68.409 68.868 -0.058 0.000 0.864 85 T HN 0.784 nan 8.240 nan 0.000 0.444 86 E N 0.847 120.887 120.200 -0.267 0.000 2.110 86 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 86 E C 2.201 178.586 176.600 -0.358 0.000 0.988 86 E CA 0.963 57.053 56.400 -0.516 0.000 0.804 86 E CB -0.158 28.716 29.700 -1.377 0.000 0.745 86 E HN 0.627 nan 8.360 nan 0.000 0.458 87 E N -0.012 120.074 120.200 -0.191 0.000 2.077 87 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 87 E C 1.839 178.443 176.600 0.007 0.000 0.989 87 E CA 0.895 57.286 56.400 -0.016 0.000 0.800 87 E CB -0.205 29.568 29.700 0.121 0.000 0.746 87 E HN 0.294 nan 8.360 nan 0.000 0.452 88 F N 1.597 121.469 119.950 -0.130 0.000 2.171 88 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 88 F C 1.975 177.639 175.800 -0.226 0.000 1.090 88 F CA 1.231 59.088 58.000 -0.238 0.000 1.293 88 F CB -0.168 38.465 39.000 -0.611 0.000 1.013 88 F HN 0.018 nan 8.300 nan 0.000 0.486 89 L N -0.665 120.412 121.223 -0.245 0.000 2.093 89 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 89 L C 2.461 179.117 176.870 -0.357 0.000 1.085 89 L CA 0.916 55.576 54.840 -0.300 0.000 0.755 89 L CB -0.707 41.270 42.059 -0.136 0.000 0.904 89 L HN 0.194 nan 8.230 nan 0.000 0.435 90 L N -0.481 120.584 121.223 -0.263 0.000 2.093 90 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 90 L C 2.848 179.546 176.870 -0.287 0.000 1.085 90 L CA 1.072 55.769 54.840 -0.239 0.000 0.755 90 L CB -0.419 41.560 42.059 -0.133 0.000 0.904 90 L HN 0.249 nan 8.230 nan 0.000 0.435 91 R N 0.370 120.702 120.500 -0.280 0.000 2.075 91 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 91 R C 2.294 178.448 176.300 -0.245 0.000 1.126 91 R CA 1.267 57.209 56.100 -0.263 0.000 0.963 91 R CB -0.132 29.999 30.300 -0.281 0.000 0.858 91 R HN 0.307 nan 8.270 nan 0.000 0.435 92 L N -0.529 120.443 121.223 -0.418 0.000 2.027 92 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 92 L C 2.615 179.034 176.870 -0.752 0.000 1.074 92 L CA 1.440 55.983 54.840 -0.495 0.000 0.745 92 L CB -0.815 40.887 42.059 -0.596 0.000 0.898 92 L HN 0.410 nan 8.230 nan 0.000 0.433 93 G N 0.125 108.186 108.800 -1.231 0.000 2.491 93 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 93 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 93 G C 1.649 176.171 174.900 -0.630 0.000 1.180 93 G CA 1.174 45.317 45.100 -1.595 0.000 0.774 93 G HN 0.320 nan 8.290 nan 0.000 0.562 94 K N -0.090 120.082 120.400 -0.381 0.000 2.026 94 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 94 K C 2.270 178.779 176.600 -0.152 0.000 1.048 94 K CA 1.781 57.948 56.287 -0.200 0.000 0.929 94 K CB -0.404 32.000 32.500 -0.160 0.000 0.713 94 K HN 0.469 nan 8.250 nan 0.000 0.439 95 H N -0.563 118.355 119.070 -0.253 0.000 2.352 95 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 95 H C 1.533 176.706 175.328 -0.259 0.000 1.097 95 H CA 2.422 58.314 56.048 -0.260 0.000 1.311 95 H CB -0.220 29.397 29.762 -0.242 0.000 1.377 95 H HN 0.222 nan 8.280 nan 0.000 0.504 96 F N 0.280 120.117 119.950 -0.189 0.000 2.187 96 F HA -0.071 4.456 4.527 -0.000 0.000 0.295 96 F C 2.935 178.759 175.800 0.040 0.000 1.091 96 F CA 1.578 59.562 58.000 -0.028 0.000 1.308 96 F CB -1.029 38.102 39.000 0.217 0.000 1.030 96 F HN 0.383 nan 8.300 nan 0.000 0.487 97 T N -1.988 112.668 114.554 0.171 0.000 2.708 97 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 97 T C 1.709 176.384 174.700 -0.042 0.000 1.037 97 T CA 1.588 63.745 62.100 0.095 0.000 1.146 97 T CB -0.587 68.330 68.868 0.081 0.000 0.865 97 T HN 0.318 nan 8.240 nan 0.000 0.435 98 E N 1.061 121.194 120.200 -0.112 0.000 2.152 98 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 98 E C 2.439 178.862 176.600 -0.294 0.000 0.983 98 E CA 0.596 56.894 56.400 -0.171 0.000 0.818 98 E CB -0.388 29.221 29.700 -0.152 0.000 0.758 98 E HN 0.695 nan 8.360 nan 0.000 0.467 99 G N 0.190 108.727 108.800 -0.440 0.000 2.650 99 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.214 99 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.214 99 G C 0.100 174.234 174.900 -1.276 0.000 1.136 99 G CA 0.172 44.768 45.100 -0.839 0.000 0.789 99 G HN 0.011 nan 8.290 nan 0.000 0.536 100 F N -0.220 119.482 119.950 -0.412 0.000 2.573 100 F HA 0.351 4.878 4.527 -0.000 0.000 0.316 100 F C 0.282 175.617 175.800 -0.774 0.000 1.148 100 F CA -1.331 56.190 58.000 -0.797 0.000 0.940 100 F CB 1.746 40.139 39.000 -1.013 0.000 1.214 100 F HN -0.158 nan 8.300 nan 0.000 0.448 101 D N 1.824 121.872 120.400 -0.587 0.000 2.123 101 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 101 D C 1.824 177.983 176.300 -0.235 0.000 0.992 101 D CA 1.976 55.803 54.000 -0.288 0.000 0.833 101 D CB -0.132 40.612 40.800 -0.094 0.000 0.954 101 D HN 0.782 nan 8.370 nan 0.000 0.455 102 W N 1.163 122.387 121.300 -0.127 0.000 2.961 102 W HA 0.188 4.848 4.660 -0.000 0.000 0.240 102 W C 0.127 176.480 176.519 -0.277 0.000 1.305 102 W CA -0.244 56.910 57.345 -0.319 0.000 1.465 102 W CB -0.574 28.412 29.460 -0.790 0.000 1.135 102 W HN -0.342 nan 8.180 nan 0.000 0.688 103 V N 3.221 122.947 119.914 -0.313 0.000 2.318 103 V HA 0.161 4.281 4.120 -0.000 0.000 0.271 103 V C 1.116 177.203 176.094 -0.013 0.000 1.030 103 V CA 0.375 62.641 62.300 -0.056 0.000 0.844 103 V CB 0.753 32.614 31.823 0.064 0.000 1.015 103 V HN 0.296 nan 8.190 nan 0.000 0.460 104 T N 0.575 115.136 114.554 0.012 0.000 3.040 104 T HA 0.521 4.871 4.350 -0.000 0.000 0.250 104 T C 0.702 175.449 174.700 0.079 0.000 1.058 104 T CA 0.439 62.554 62.100 0.025 0.000 0.988 104 T CB 0.638 69.505 68.868 -0.001 0.000 0.993 104 T HN 0.912 nan 8.240 nan 0.000 0.519 105 G N -1.173 107.708 108.800 0.135 0.000 2.427 105 G HA2 0.626 4.586 3.960 -0.000 0.000 0.306 105 G HA3 0.626 4.586 3.960 -0.000 0.000 0.306 105 G C -0.733 174.292 174.900 0.208 0.000 1.280 105 G CA -0.189 45.025 45.100 0.189 0.000 0.837 105 G HN 0.862 nan 8.290 nan 0.000 0.482 106 G N -1.355 107.493 108.800 0.081 0.000 2.320 106 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 106 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 106 G C -1.825 172.670 174.900 -0.674 0.000 1.306 106 G CA -0.397 44.401 45.100 -0.504 0.000 0.836 106 G HN 0.759 nan 8.290 nan 0.000 0.517 107 R N -0.016 119.798 120.500 -1.143 0.000 2.502 107 R HA 0.425 4.765 4.340 -0.000 0.000 0.298 107 R C -1.610 174.178 176.300 -0.852 0.000 1.018 107 R CA -0.765 54.949 56.100 -0.643 0.000 0.899 107 R CB 1.076 31.153 30.300 -0.372 0.000 1.181 107 R HN 0.528 nan 8.270 nan 0.000 0.444 108 W N 3.654 124.892 121.300 -0.103 0.000 2.532 108 W HA 0.635 5.295 4.660 -0.000 0.000 0.321 108 W C -0.507 175.937 176.519 -0.125 0.000 1.037 108 W CA -0.802 56.472 57.345 -0.118 0.000 1.220 108 W CB 2.122 31.515 29.460 -0.112 0.000 1.361 108 W HN 0.587 nan 8.180 nan 0.000 0.468 109 A N 2.267 125.087 122.820 0.001 0.000 2.413 109 A HA 1.009 5.329 4.320 -0.000 0.000 0.307 109 A C -1.237 176.318 177.584 -0.049 0.000 1.087 109 A CA -0.621 51.389 52.037 -0.045 0.000 0.750 109 A CB 1.822 20.772 19.000 -0.084 0.000 1.296 109 A HN 0.713 nan 8.150 nan 0.000 0.423 110 A N 0.733 123.501 122.820 -0.086 0.000 2.574 110 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 110 A C -1.165 176.300 177.584 -0.198 0.000 1.062 110 A CA -0.448 51.518 52.037 -0.119 0.000 0.686 110 A CB 1.224 20.165 19.000 -0.099 0.000 1.285 110 A HN 0.786 nan 8.150 nan 0.000 0.403 111 Q N 0.753 120.378 119.800 -0.293 0.000 2.312 111 Q HA 0.505 4.845 4.340 -0.000 0.000 0.263 111 Q C -0.896 174.608 176.000 -0.826 0.000 0.995 111 Q CA -0.440 55.062 55.803 -0.503 0.000 0.853 111 Q CB 2.437 30.881 28.738 -0.491 0.000 1.300 111 Q HN 0.714 nan 8.270 nan 0.000 0.448 112 Q N 3.114 122.411 119.800 -0.837 0.000 2.333 112 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 112 Q C -1.552 173.778 176.000 -1.118 0.000 1.007 112 Q CA -0.445 54.840 55.803 -0.864 0.000 0.810 112 Q CB 0.850 29.224 28.738 -0.606 0.000 1.264 112 Q HN 0.508 nan 8.270 nan 0.000 0.452 113 F N 3.303 122.984 119.950 -0.449 0.000 2.420 113 F HA 0.450 4.977 4.527 -0.000 0.000 0.342 113 F C -0.290 175.213 175.800 -0.494 0.000 1.113 113 F CA -0.825 56.896 58.000 -0.464 0.000 1.059 113 F CB 0.822 39.689 39.000 -0.221 0.000 1.128 113 F HN 0.416 nan 8.300 nan 0.000 0.475 114 F N 0.843 120.841 119.950 0.080 0.000 2.379 114 F HA 0.457 4.984 4.527 -0.000 0.000 0.332 114 F C -0.640 175.103 175.800 -0.095 0.000 1.096 114 F CA -0.825 57.216 58.000 0.068 0.000 1.105 114 F CB 0.903 39.943 39.000 0.066 0.000 1.189 114 F HN 0.360 nan 8.300 nan 0.000 0.515 115 W N 1.100 122.556 121.300 0.260 0.000 2.844 115 W HA 0.443 5.103 4.660 -0.000 0.000 0.340 115 W C -1.152 175.513 176.519 0.244 0.000 1.093 115 W CA -0.600 56.859 57.345 0.191 0.000 1.212 115 W CB 1.414 30.903 29.460 0.047 0.000 1.422 115 W HN 0.256 nan 8.180 nan 0.000 0.515 116 D N 1.545 122.235 120.400 0.482 0.000 2.350 116 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 116 D C -0.100 176.445 176.300 0.408 0.000 1.036 116 D CA -0.892 53.326 54.000 0.363 0.000 0.848 116 D CB 1.606 42.532 40.800 0.211 0.000 1.307 116 D HN 0.124 nan 8.370 nan 0.000 0.469 117 R N 0.968 121.648 120.500 0.299 0.000 2.643 117 R HA 0.276 4.616 4.340 -0.000 0.000 0.270 117 R C 0.257 176.575 176.300 0.030 0.000 1.061 117 R CA -0.121 56.020 56.100 0.069 0.000 1.107 117 R CB 0.779 31.082 30.300 0.005 0.000 0.999 117 R HN 0.358 nan 8.270 nan 0.000 0.460 118 I N 3.487 124.016 120.570 -0.067 0.000 2.308 118 I HA -0.029 4.141 4.170 -0.000 0.000 0.293 118 I C 0.128 176.237 176.117 -0.014 0.000 1.078 118 I CA -0.008 61.276 61.300 -0.026 0.000 1.292 118 I CB 0.342 38.300 38.000 -0.070 0.000 1.423 118 I HN 0.742 nan 8.210 nan 0.000 0.493 119 N N 4.423 123.126 118.700 0.006 0.000 2.725 119 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 119 N C 0.381 175.886 175.510 -0.008 0.000 1.031 119 N CA 1.137 54.189 53.050 0.003 0.000 0.720 119 N CB -0.892 37.598 38.487 0.004 0.000 0.930 119 N HN 0.821 nan 8.380 nan 0.000 0.543 120 D N -1.922 118.474 120.400 -0.007 0.000 2.955 120 D HA -0.307 4.333 4.640 -0.000 0.000 0.226 120 D C -0.111 176.153 176.300 -0.060 0.000 1.178 120 D CA 1.412 55.400 54.000 -0.021 0.000 0.808 120 D CB -0.833 39.956 40.800 -0.018 0.000 1.099 120 D HN 0.683 nan 8.370 nan 0.000 0.421 121 H N 0.252 119.203 119.070 -0.199 0.000 2.929 121 H HA 0.021 4.577 4.556 -0.000 0.000 0.358 121 H C 0.930 176.043 175.328 -0.359 0.000 1.111 121 H CA 1.093 56.967 56.048 -0.291 0.000 1.409 121 H CB 0.896 30.442 29.762 -0.361 0.000 1.373 121 H HN 0.095 nan 8.280 nan 0.000 0.610 122 D N 0.761 121.021 120.400 -0.234 0.000 2.149 122 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 122 D C 1.099 177.378 176.300 -0.035 0.000 0.972 122 D CA 1.481 55.420 54.000 -0.102 0.000 0.835 122 D CB 0.041 40.777 40.800 -0.107 0.000 0.966 122 D HN 0.742 nan 8.370 nan 0.000 0.476 123 H N -2.164 116.925 119.070 0.032 0.000 2.750 123 H HA 0.704 5.260 4.556 -0.000 0.000 0.239 123 H C -0.830 174.264 175.328 -0.391 0.000 1.210 123 H CA -0.507 55.436 56.048 -0.175 0.000 0.936 123 H CB -0.036 29.563 29.762 -0.271 0.000 2.074 123 H HN -0.057 nan 8.280 nan 0.000 0.622 124 A N 1.279 123.508 122.820 -0.986 0.000 2.359 124 A HA 0.635 4.955 4.320 -0.000 0.000 0.303 124 A C -1.647 175.462 177.584 -0.793 0.000 1.066 124 A CA -0.491 51.103 52.037 -0.738 0.000 0.730 124 A CB 1.267 19.695 19.000 -0.954 0.000 1.211 124 A HN 0.199 nan 8.150 nan 0.000 0.439 125 F N 0.561 120.519 119.950 0.014 0.000 2.650 125 F HA 0.775 5.302 4.527 -0.000 0.000 0.320 125 F C 0.584 176.591 175.800 0.346 0.000 1.091 125 F CA -0.678 57.437 58.000 0.192 0.000 0.962 125 F CB 2.233 41.390 39.000 0.261 0.000 1.363 125 F HN 0.576 nan 8.300 nan 0.000 0.482 126 S N 0.392 116.436 115.700 0.573 0.000 2.521 126 S HA 0.721 5.191 4.470 -0.000 0.000 0.295 126 S C -0.957 173.752 174.600 0.182 0.000 1.098 126 S CA -0.935 57.473 58.200 0.347 0.000 0.999 126 S CB 2.030 65.329 63.200 0.166 0.000 1.034 126 S HN 0.720 nan 8.310 nan 0.000 0.483 127 R N 2.024 122.374 120.500 -0.249 0.000 2.442 127 R HA 0.291 4.631 4.340 -0.000 0.000 0.291 127 R C -0.394 175.740 176.300 -0.276 0.000 1.069 127 R CA 0.123 55.808 56.100 -0.692 0.000 1.022 127 R CB 0.077 29.830 30.300 -0.912 0.000 0.976 127 R HN 0.748 nan 8.270 nan 0.000 0.443 128 N N 3.325 121.913 118.700 -0.186 0.000 2.462 128 N HA 0.110 4.850 4.740 -0.000 0.000 0.242 128 N C -0.807 174.695 175.510 -0.013 0.000 1.010 128 N CA -0.180 52.857 53.050 -0.022 0.000 0.939 128 N CB 0.876 39.417 38.487 0.091 0.000 1.127 128 N HN 0.631 nan 8.380 nan 0.000 0.509 129 K N 1.288 121.666 120.400 -0.036 0.000 2.410 129 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 129 K C 0.674 177.291 176.600 0.029 0.000 1.023 129 K CA -0.046 56.228 56.287 -0.021 0.000 1.149 129 K CB 0.429 32.886 32.500 -0.071 0.000 0.859 129 K HN 0.357 nan 8.250 nan 0.000 0.514 130 S N 1.612 117.342 115.700 0.051 0.000 2.603 130 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 130 S C 0.189 174.837 174.600 0.080 0.000 0.972 130 S CA 0.530 58.758 58.200 0.047 0.000 0.935 130 S CB -0.346 62.873 63.200 0.031 0.000 0.769 130 S HN 0.525 nan 8.310 nan 0.000 0.536 131 E N -1.277 119.013 120.200 0.149 0.000 2.392 131 E HA 0.460 4.810 4.350 -0.000 0.000 0.281 131 E C -1.984 174.789 176.600 0.289 0.000 1.088 131 E CA -0.925 55.596 56.400 0.203 0.000 0.850 131 E CB 1.045 30.885 29.700 0.235 0.000 1.267 131 E HN -0.104 nan 8.360 nan 0.000 0.438 132 V N 1.309 121.370 119.914 0.246 0.000 2.531 132 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 132 V C -0.192 175.987 176.094 0.142 0.000 1.034 132 V CA -0.811 61.586 62.300 0.162 0.000 0.865 132 V CB 1.654 33.558 31.823 0.135 0.000 0.995 132 V HN 0.708 nan 8.190 nan 0.000 0.424 133 R N 2.676 123.174 120.500 -0.003 0.000 2.410 133 R HA 0.694 5.034 4.340 -0.000 0.000 0.288 133 R C -0.135 176.071 176.300 -0.157 0.000 1.051 133 R CA -0.015 56.075 56.100 -0.017 0.000 1.021 133 R CB 1.346 31.485 30.300 -0.269 0.000 1.032 133 R HN 0.921 nan 8.270 nan 0.000 0.481 134 T N 0.079 114.575 114.554 -0.097 0.000 2.916 134 T HA 0.825 5.175 4.350 -0.000 0.000 0.292 134 T C -1.016 173.579 174.700 -0.176 0.000 1.055 134 T CA -0.874 61.134 62.100 -0.155 0.000 1.009 134 T CB 2.014 70.807 68.868 -0.125 0.000 1.118 134 T HN 0.678 nan 8.240 nan 0.000 0.497 135 A N 1.178 123.897 122.820 -0.169 0.000 2.488 135 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 135 A C -1.321 176.181 177.584 -0.137 0.000 1.045 135 A CA -0.757 51.183 52.037 -0.162 0.000 0.703 135 A CB 1.657 20.565 19.000 -0.152 0.000 1.271 135 A HN 1.014 nan 8.150 nan 0.000 0.400 136 V N 2.927 122.754 119.914 -0.146 0.000 2.482 136 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 136 V C -0.880 175.162 176.094 -0.087 0.000 1.026 136 V CA -0.434 61.796 62.300 -0.116 0.000 0.856 136 V CB 1.396 33.123 31.823 -0.160 0.000 1.001 136 V HN 0.926 nan 8.190 nan 0.000 0.424 137 L N 4.192 125.419 121.223 0.007 0.000 2.296 137 L HA 0.710 5.050 4.340 -0.000 0.000 0.286 137 L C -0.355 176.615 176.870 0.167 0.000 1.023 137 L CA 0.238 55.121 54.840 0.070 0.000 0.812 137 L CB 1.515 43.631 42.059 0.096 0.000 1.223 137 L HN 0.769 nan 8.230 nan 0.000 0.421 138 E N 5.043 125.310 120.200 0.111 0.000 2.218 138 E HA 0.479 4.829 4.350 -0.000 0.000 0.263 138 E C -1.309 175.402 176.600 0.184 0.000 0.879 138 E CA -0.491 55.989 56.400 0.133 0.000 0.762 138 E CB 1.418 31.136 29.700 0.030 0.000 1.166 138 E HN 0.666 nan 8.360 nan 0.000 0.415 139 I N 2.394 123.138 120.570 0.289 0.000 2.392 139 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 139 I C -0.090 176.123 176.117 0.160 0.000 0.985 139 I CA -0.463 60.974 61.300 0.227 0.000 1.221 139 I CB 1.905 40.072 38.000 0.278 0.000 1.366 139 I HN 0.305 nan 8.210 nan 0.000 0.467 140 S N 4.367 120.130 115.700 0.106 0.000 2.652 140 S HA 0.611 5.081 4.470 -0.000 0.000 0.252 140 S C 0.203 174.833 174.600 0.051 0.000 1.219 140 S CA 0.269 58.509 58.200 0.068 0.000 1.151 140 S CB 0.387 63.612 63.200 0.042 0.000 1.080 140 S HN 1.128 nan 8.310 nan 0.000 0.481 141 G N 3.949 112.778 108.800 0.047 0.000 2.565 141 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.295 141 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.295 141 G C 1.157 176.075 174.900 0.029 0.000 1.165 141 G CA 0.884 46.002 45.100 0.029 0.000 0.977 141 G HN 1.704 nan 8.290 nan 0.000 0.546 142 S N 0.563 116.277 115.700 0.023 0.000 2.528 142 S HA 0.296 4.766 4.470 -0.000 0.000 0.219 142 S C 0.784 175.404 174.600 0.032 0.000 0.985 142 S CA 1.385 59.597 58.200 0.020 0.000 0.914 142 S CB 0.329 63.538 63.200 0.014 0.000 0.776 142 S HN 0.828 nan 8.310 nan 0.000 0.526 143 E N 2.097 122.324 120.200 0.045 0.000 2.301 143 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 143 E C -0.645 176.004 176.600 0.081 0.000 1.030 143 E CA -0.478 55.960 56.400 0.064 0.000 0.852 143 E CB 0.598 30.340 29.700 0.070 0.000 1.060 143 E HN 0.574 nan 8.360 nan 0.000 0.401 144 Q N 2.223 122.075 119.800 0.085 0.000 2.294 144 Q HA 0.618 4.958 4.340 -0.000 0.000 0.264 144 Q C -1.632 174.419 176.000 0.085 0.000 0.992 144 Q CA -1.005 54.849 55.803 0.086 0.000 0.747 144 Q CB 1.711 30.482 28.738 0.054 0.000 1.262 144 Q HN 0.390 nan 8.270 nan 0.000 0.452 145 A N 4.334 127.198 122.820 0.074 0.000 2.312 145 A HA 0.821 5.141 4.320 -0.000 0.000 0.328 145 A C -0.642 176.917 177.584 -0.042 0.000 1.158 145 A CA -0.778 51.248 52.037 -0.019 0.000 0.821 145 A CB 0.869 19.757 19.000 -0.188 0.000 1.170 145 A HN 0.808 nan 8.150 nan 0.000 0.490 146 I N 2.069 122.631 120.570 -0.014 0.000 2.499 146 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 146 I C -1.077 175.017 176.117 -0.039 0.000 1.048 146 I CA -0.741 60.576 61.300 0.028 0.000 1.062 146 I CB 2.182 40.301 38.000 0.198 0.000 1.238 146 I HN 0.292 nan 8.210 nan 0.000 0.426 147 V N 5.503 125.293 119.914 -0.208 0.000 2.409 147 V HA 0.674 4.794 4.120 -0.000 0.000 0.291 147 V C 0.268 176.129 176.094 -0.389 0.000 1.020 147 V CA -0.418 61.656 62.300 -0.377 0.000 0.848 147 V CB 1.550 33.049 31.823 -0.540 0.000 0.990 147 V HN 0.833 nan 8.190 nan 0.000 0.430 148 A N 3.708 126.137 122.820 -0.651 0.000 2.281 148 A HA 1.034 5.354 4.320 -0.000 0.000 0.329 148 A C 0.297 177.119 177.584 -1.270 0.000 1.122 148 A CA 0.070 51.693 52.037 -0.691 0.000 0.850 148 A CB 1.651 20.460 19.000 -0.317 0.000 1.207 148 A HN 1.252 nan 8.150 nan 0.000 0.495 149 G N -1.145 107.145 108.800 -0.851 0.000 2.608 149 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 149 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 149 G C -1.720 173.132 174.900 -0.081 0.000 1.425 149 G CA -0.310 44.341 45.100 -0.749 0.000 0.787 149 G HN 1.068 nan 8.290 nan 0.000 0.484 150 I N -0.029 120.605 120.570 0.107 0.000 2.769 150 I HA 0.707 4.877 4.170 -0.000 0.000 0.298 150 I C -1.049 175.159 176.117 0.152 0.000 1.128 150 I CA -0.795 60.669 61.300 0.272 0.000 1.031 150 I CB 2.253 40.460 38.000 0.343 0.000 1.235 150 I HN 0.897 nan 8.210 nan 0.000 0.423 151 E N 4.112 124.393 120.200 0.134 0.000 2.437 151 E HA 0.541 4.891 4.350 -0.000 0.000 0.280 151 E C 0.034 176.678 176.600 0.073 0.000 1.044 151 E CA -0.522 55.925 56.400 0.077 0.000 0.826 151 E CB 1.553 31.284 29.700 0.052 0.000 1.358 151 E HN 0.895 nan 8.360 nan 0.000 0.459 152 G N 0.145 108.964 108.800 0.032 0.000 2.162 152 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 152 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 152 G C -0.227 174.678 174.900 0.009 0.000 0.976 152 G CA 0.419 45.532 45.100 0.020 0.000 0.655 152 G HN 0.439 nan 8.290 nan 0.000 0.533 153 L N 2.925 124.149 121.223 0.002 0.000 2.312 153 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 153 L C 0.498 177.311 176.870 -0.094 0.000 1.091 153 L CA -0.166 54.658 54.840 -0.026 0.000 0.846 153 L CB 0.486 42.537 42.059 -0.014 0.000 1.219 153 L HN 0.097 nan 8.230 nan 0.000 0.439 154 T N 5.111 119.608 114.554 -0.094 0.000 2.780 154 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 154 T C -0.156 174.442 174.700 -0.171 0.000 0.949 154 T CA -0.286 61.734 62.100 -0.134 0.000 1.074 154 T CB 0.990 69.802 68.868 -0.093 0.000 0.910 154 T HN 0.506 nan 8.240 nan 0.000 0.501 155 V N 2.212 121.961 119.914 -0.276 0.000 3.001 155 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 155 V C -0.920 175.054 176.094 -0.200 0.000 1.099 155 V CA -1.187 60.922 62.300 -0.318 0.000 0.989 155 V CB 2.014 33.390 31.823 -0.744 0.000 1.040 155 V HN 0.857 nan 8.190 nan 0.000 0.434 156 L N 1.555 122.782 121.223 0.008 0.000 2.513 156 L HA 0.662 5.002 4.340 -0.000 0.000 0.261 156 L C -1.194 175.744 176.870 0.112 0.000 0.945 156 L CA -0.520 54.347 54.840 0.046 0.000 0.848 156 L CB 2.224 44.204 42.059 -0.132 0.000 1.334 156 L HN 0.807 nan 8.230 nan 0.000 0.407 157 K N 2.118 122.544 120.400 0.044 0.000 2.323 157 K HA 0.344 4.664 4.320 -0.000 0.000 0.259 157 K C 0.352 176.873 176.600 -0.132 0.000 0.947 157 K CA -0.255 55.998 56.287 -0.057 0.000 0.819 157 K CB 2.051 34.450 32.500 -0.168 0.000 1.109 157 K HN 0.741 nan 8.250 nan 0.000 0.429 158 S N 0.158 115.789 115.700 -0.114 0.000 2.593 158 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 158 S C 0.825 175.379 174.600 -0.076 0.000 0.966 158 S CA 0.130 58.246 58.200 -0.141 0.000 0.914 158 S CB 0.216 63.361 63.200 -0.092 0.000 0.776 158 S HN 0.667 nan 8.310 nan 0.000 0.523 159 T N -0.949 113.570 114.554 -0.057 0.000 2.661 159 T HA 0.486 4.836 4.350 -0.000 0.000 0.303 159 T C -0.082 174.598 174.700 -0.033 0.000 1.658 159 T CA 0.296 62.388 62.100 -0.013 0.000 0.974 159 T CB 0.662 69.550 68.868 0.033 0.000 1.857 159 T HN 1.143 nan 8.240 nan 0.000 0.475 160 G N 0.878 109.688 108.800 0.017 0.000 2.225 160 G HA2 0.032 3.992 3.960 -0.000 0.000 0.264 160 G HA3 0.032 3.992 3.960 -0.000 0.000 0.264 160 G C 0.003 174.760 174.900 -0.238 0.000 1.060 160 G CA 1.039 46.148 45.100 0.016 0.000 0.833 160 G HN 1.371 nan 8.290 nan 0.000 0.498 161 S N -0.579 114.992 115.700 -0.215 0.000 2.543 161 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 161 S C -0.640 173.895 174.600 -0.109 0.000 1.148 161 S CA 0.361 58.415 58.200 -0.243 0.000 0.914 161 S CB 1.496 64.594 63.200 -0.170 0.000 1.096 161 S HN 1.022 nan 8.310 nan 0.000 0.471 162 E N 2.272 122.420 120.200 -0.086 0.000 2.458 162 E HA 0.719 5.069 4.350 -0.000 0.000 0.278 162 E C -1.803 174.879 176.600 0.136 0.000 1.004 162 E CA -1.014 55.426 56.400 0.066 0.000 0.823 162 E CB 1.511 31.290 29.700 0.132 0.000 1.396 162 E HN 0.373 nan 8.360 nan 0.000 0.463 163 F N 1.649 121.591 119.950 -0.014 0.000 2.991 163 F HA 0.367 4.894 4.527 -0.000 0.000 0.355 163 F C -1.812 174.111 175.800 0.205 0.000 1.262 163 F CA -0.030 57.969 58.000 -0.000 0.000 1.127 163 F CB 1.133 40.163 39.000 0.050 0.000 1.447 163 F HN 0.766 nan 8.300 nan 0.000 0.584 164 H N 1.886 120.861 119.070 -0.158 0.000 2.960 164 H HA 0.719 5.275 4.556 -0.000 0.000 0.323 164 H C 0.424 175.574 175.328 -0.295 0.000 1.326 164 H CA -1.439 54.487 56.048 -0.204 0.000 1.124 164 H CB 1.412 31.110 29.762 -0.107 0.000 1.853 164 H HN 0.845 nan 8.280 nan 0.000 0.536 165 G N -0.597 108.099 108.800 -0.174 0.000 2.159 165 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 165 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 165 G C -0.002 174.786 174.900 -0.187 0.000 0.977 165 G CA 0.236 45.253 45.100 -0.139 0.000 0.652 165 G HN 0.868 nan 8.290 nan 0.000 0.531 166 F N 0.177 119.996 119.950 -0.219 0.000 2.380 166 F HA 0.774 5.301 4.527 -0.000 0.000 0.325 166 F C -1.268 174.495 175.800 -0.061 0.000 1.136 166 F CA -3.047 54.853 58.000 -0.166 0.000 1.171 166 F CB -0.601 38.254 39.000 -0.241 0.000 1.230 166 F HN -0.037 nan 8.300 nan 0.000 0.554 167 P HA 0.243 nan 4.420 nan 0.000 0.269 167 P C -1.216 176.205 177.300 0.201 0.000 1.217 167 P CA -0.335 62.849 63.100 0.140 0.000 0.783 167 P CB 0.467 32.249 31.700 0.138 0.000 0.898 168 R N 1.639 122.200 120.500 0.101 0.000 2.500 168 R HA 0.319 4.659 4.340 -0.000 0.000 0.299 168 R C -0.669 175.672 176.300 0.068 0.000 1.038 168 R CA -0.693 55.471 56.100 0.106 0.000 0.903 168 R CB 1.355 31.674 30.300 0.031 0.000 1.177 168 R HN 0.543 nan 8.270 nan 0.000 0.455 169 D N 1.071 121.522 120.400 0.085 0.000 2.616 169 D HA 0.094 4.734 4.640 -0.000 0.000 0.260 169 D C 0.753 177.034 176.300 -0.032 0.000 1.158 169 D CA -0.930 53.092 54.000 0.037 0.000 1.085 169 D CB 0.616 41.468 40.800 0.087 0.000 1.222 169 D HN 0.321 nan 8.370 nan 0.000 0.626 170 K N -1.101 119.194 120.400 -0.175 0.000 2.442 170 K HA -0.135 4.185 4.320 -0.000 0.000 0.198 170 K C 0.282 176.629 176.600 -0.423 0.000 1.044 170 K CA 1.059 57.134 56.287 -0.353 0.000 0.948 170 K CB -0.445 31.729 32.500 -0.543 0.000 0.762 170 K HN 0.392 nan 8.250 nan 0.000 0.472 171 Y N 1.345 121.669 120.300 0.040 0.000 2.555 171 Y HA 0.233 4.783 4.550 -0.000 0.000 0.259 171 Y C -0.063 175.870 175.900 0.055 0.000 1.179 171 Y CA -0.465 57.658 58.100 0.039 0.000 1.230 171 Y CB 0.712 39.191 38.460 0.031 0.000 1.146 171 Y HN -0.125 nan 8.280 nan 0.000 0.526 172 T N 0.532 115.180 114.554 0.157 0.000 2.744 172 T HA 0.262 4.612 4.350 -0.000 0.000 0.291 172 T C 1.064 175.854 174.700 0.149 0.000 0.957 172 T CA 0.049 62.253 62.100 0.174 0.000 1.002 172 T CB 1.025 70.016 68.868 0.204 0.000 0.919 172 T HN 0.424 nan 8.240 nan 0.000 0.468 173 T N 0.498 115.145 114.554 0.154 0.000 2.986 173 T HA 0.219 4.569 4.350 -0.000 0.000 0.264 173 T C 0.518 175.319 174.700 0.168 0.000 0.964 173 T CA -0.486 61.693 62.100 0.131 0.000 0.895 173 T CB -0.090 68.833 68.868 0.092 0.000 1.163 173 T HN 0.314 nan 8.240 nan 0.000 0.517 174 L N 3.062 124.412 121.223 0.211 0.000 2.540 174 L HA 0.262 4.602 4.340 -0.000 0.000 0.276 174 L C 0.098 177.201 176.870 0.388 0.000 1.212 174 L CA 0.505 55.495 54.840 0.250 0.000 0.893 174 L CB 0.198 42.345 42.059 0.147 0.000 1.138 174 L HN 0.275 nan 8.230 nan 0.000 0.491 175 Q N 3.925 123.910 119.800 0.307 0.000 2.243 175 Q HA 0.227 4.567 4.340 -0.000 0.000 0.252 175 Q C -0.472 175.742 176.000 0.356 0.000 0.909 175 Q CA -0.519 55.447 55.803 0.272 0.000 0.922 175 Q CB 1.076 29.920 28.738 0.177 0.000 1.215 175 Q HN 0.623 nan 8.270 nan 0.000 0.427 176 E N 0.988 121.344 120.200 0.260 0.000 2.415 176 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 176 E C -0.367 176.377 176.600 0.239 0.000 1.038 176 E CA 0.374 56.924 56.400 0.251 0.000 0.921 176 E CB 0.957 30.662 29.700 0.009 0.000 0.950 176 E HN 0.331 nan 8.360 nan 0.000 0.438 177 T N -0.352 114.378 114.554 0.292 0.000 2.894 177 T HA 0.277 4.627 4.350 -0.000 0.000 0.309 177 T C 0.149 175.015 174.700 0.275 0.000 1.208 177 T CA -0.472 61.773 62.100 0.243 0.000 1.016 177 T CB 1.470 70.480 68.868 0.236 0.000 1.192 177 T HN 0.535 nan 8.240 nan 0.000 0.491 178 T N -0.452 114.230 114.554 0.213 0.000 3.040 178 T HA 0.379 4.729 4.350 -0.000 0.000 0.266 178 T C -0.206 174.598 174.700 0.173 0.000 1.005 178 T CA -0.144 62.089 62.100 0.222 0.000 0.906 178 T CB 0.013 68.978 68.868 0.160 0.000 1.082 178 T HN 0.536 nan 8.240 nan 0.000 0.531 179 D N 1.067 121.559 120.400 0.153 0.000 2.548 179 D HA 0.357 4.997 4.640 -0.000 0.000 0.214 179 D C -0.531 175.851 176.300 0.136 0.000 1.345 179 D CA -0.557 53.519 54.000 0.128 0.000 0.945 179 D CB 1.304 42.178 40.800 0.124 0.000 1.499 179 D HN 0.581 nan 8.370 nan 0.000 0.579 180 R N 2.194 122.753 120.500 0.098 0.000 2.781 180 R HA 0.644 4.984 4.340 -0.000 0.000 0.268 180 R C -0.875 175.420 176.300 -0.008 0.000 1.047 180 R CA -1.041 55.120 56.100 0.102 0.000 0.925 180 R CB 0.720 31.086 30.300 0.109 0.000 1.246 180 R HN 0.211 nan 8.270 nan 0.000 0.456 181 I N 1.354 121.873 120.570 -0.086 0.000 2.428 181 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 181 I C -0.791 175.217 176.117 -0.181 0.000 1.019 181 I CA -0.988 60.163 61.300 -0.249 0.000 1.351 181 I CB 1.613 39.283 38.000 -0.549 0.000 1.412 181 I HN 0.391 nan 8.210 nan 0.000 0.513 182 L N 7.689 128.815 121.223 -0.163 0.000 2.345 182 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 182 L C -0.578 176.296 176.870 0.008 0.000 0.999 182 L CA -0.099 54.692 54.840 -0.082 0.000 0.849 182 L CB 1.000 43.004 42.059 -0.093 0.000 1.220 182 L HN 0.609 nan 8.230 nan 0.000 0.422 183 A N 3.057 125.840 122.820 -0.062 0.000 2.386 183 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 183 A C -0.488 177.047 177.584 -0.081 0.000 1.068 183 A CA -0.290 51.701 52.037 -0.077 0.000 0.743 183 A CB 1.822 20.687 19.000 -0.225 0.000 1.258 183 A HN 0.628 nan 8.150 nan 0.000 0.429 184 T N -0.042 114.427 114.554 -0.143 0.000 2.762 184 T HA 0.503 4.853 4.350 -0.000 0.000 0.301 184 T C -2.080 172.498 174.700 -0.203 0.000 1.299 184 T CA -0.525 61.476 62.100 -0.164 0.000 1.005 184 T CB 1.487 70.274 68.868 -0.135 0.000 1.377 184 T HN 0.526 nan 8.240 nan 0.000 0.504 185 D N 1.999 122.301 120.400 -0.163 0.000 2.392 185 D HA 0.392 5.032 4.640 -0.000 0.000 0.228 185 D C -0.244 175.983 176.300 -0.122 0.000 1.074 185 D CA -0.117 53.798 54.000 -0.141 0.000 0.838 185 D CB 1.628 42.358 40.800 -0.117 0.000 1.067 185 D HN 0.307 nan 8.370 nan 0.000 0.511 186 V N 2.346 122.175 119.914 -0.142 0.000 2.403 186 V HA 0.082 4.202 4.120 -0.000 0.000 0.265 186 V C 0.715 176.796 176.094 -0.022 0.000 1.034 186 V CA 0.298 62.538 62.300 -0.101 0.000 1.036 186 V CB 0.522 32.269 31.823 -0.128 0.000 1.032 186 V HN 0.422 nan 8.190 nan 0.000 0.478 187 S N 4.730 120.431 115.700 0.001 0.000 2.640 187 S HA 0.811 5.281 4.470 -0.000 0.000 0.320 187 S C -0.301 174.337 174.600 0.064 0.000 1.097 187 S CA -0.061 58.159 58.200 0.034 0.000 1.092 187 S CB 0.890 64.102 63.200 0.020 0.000 0.988 187 S HN 1.028 nan 8.310 nan 0.000 0.470 188 A N 5.027 127.917 122.820 0.117 0.000 2.449 188 A HA 0.881 5.201 4.320 -0.000 0.000 0.302 188 A C -0.779 176.907 177.584 0.170 0.000 1.048 188 A CA -0.881 51.269 52.037 0.188 0.000 0.708 188 A CB 1.423 20.596 19.000 0.287 0.000 1.274 188 A HN 0.784 nan 8.150 nan 0.000 0.410 189 R N 0.604 121.216 120.500 0.187 0.000 2.574 189 R HA 0.526 4.866 4.340 -0.000 0.000 0.288 189 R C -1.786 174.699 176.300 0.308 0.000 1.004 189 R CA -0.305 55.833 56.100 0.062 0.000 0.895 189 R CB 1.834 32.256 30.300 0.204 0.000 1.191 189 R HN 0.824 nan 8.270 nan 0.000 0.444 190 W N 1.452 122.796 121.300 0.074 0.000 2.736 190 W HA 0.601 5.261 4.660 -0.000 0.000 0.335 190 W C -0.641 175.785 176.519 -0.155 0.000 1.059 190 W CA -1.302 56.036 57.345 -0.011 0.000 1.226 190 W CB 0.864 30.234 29.460 -0.149 0.000 1.416 190 W HN 0.265 nan 8.180 nan 0.000 0.505 191 R N 2.670 123.246 120.500 0.127 0.000 2.346 191 R HA 0.375 4.715 4.340 -0.000 0.000 0.311 191 R C -1.196 175.087 176.300 -0.029 0.000 0.983 191 R CA -0.677 55.382 56.100 -0.068 0.000 0.880 191 R CB 0.656 30.961 30.300 0.008 0.000 1.100 191 R HN 0.655 nan 8.270 nan 0.000 0.453 192 Y N 2.424 122.795 120.300 0.118 0.000 2.304 192 Y HA 0.079 4.629 4.550 -0.000 0.000 0.327 192 Y C 1.370 177.320 175.900 0.083 0.000 1.209 192 Y CA -0.364 57.821 58.100 0.142 0.000 1.299 192 Y CB 1.168 39.738 38.460 0.183 0.000 1.249 192 Y HN 0.659 nan 8.280 nan 0.000 0.519 193 N N -0.527 118.333 118.700 0.266 0.000 2.336 193 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 193 N C -0.043 175.549 175.510 0.137 0.000 1.113 193 N CA 0.237 53.387 53.050 0.167 0.000 0.858 193 N CB 0.705 39.276 38.487 0.141 0.000 0.970 193 N HN 0.512 nan 8.380 nan 0.000 0.471 194 T N -0.322 114.320 114.554 0.147 0.000 2.942 194 T HA 0.171 4.521 4.350 -0.000 0.000 0.327 194 T C 0.461 175.198 174.700 0.060 0.000 1.360 194 T CA -0.730 61.419 62.100 0.082 0.000 1.055 194 T CB 1.744 70.633 68.868 0.036 0.000 1.261 194 T HN -0.028 nan 8.240 nan 0.000 0.485 195 V N 0.482 120.432 119.914 0.060 0.000 3.573 195 V HA 0.447 4.567 4.120 -0.000 0.000 0.270 195 V C 0.631 176.715 176.094 -0.016 0.000 1.221 195 V CA 0.531 62.893 62.300 0.102 0.000 1.163 195 V CB -0.380 31.514 31.823 0.118 0.000 0.847 195 V HN 0.708 nan 8.190 nan 0.000 0.468 196 E N 1.698 121.838 120.200 -0.100 0.000 1.932 196 E HA 0.527 4.877 4.350 -0.000 0.000 0.259 196 E C -0.807 175.602 176.600 -0.319 0.000 1.099 196 E CA 0.104 56.405 56.400 -0.165 0.000 0.970 196 E CB 1.320 30.969 29.700 -0.085 0.000 1.143 196 E HN 0.459 nan 8.360 nan 0.000 0.441 197 V N 1.171 120.699 119.914 -0.644 0.000 3.049 197 V HA 0.144 4.264 4.120 -0.000 0.000 0.309 197 V C -0.084 175.516 176.094 -0.823 0.000 1.148 197 V CA -1.044 60.775 62.300 -0.803 0.000 0.990 197 V CB 2.614 33.682 31.823 -1.258 0.000 1.039 197 V HN 0.320 nan 8.190 nan 0.000 0.430 198 D N 1.941 122.085 120.400 -0.428 0.000 2.558 198 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 198 D C 0.928 177.151 176.300 -0.129 0.000 1.143 198 D CA -0.171 53.706 54.000 -0.205 0.000 1.010 198 D CB 0.111 40.873 40.800 -0.064 0.000 1.068 198 D HN 0.346 nan 8.370 nan 0.000 0.511 199 F N 1.081 121.037 119.950 0.010 0.000 2.082 199 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 199 F C 2.096 178.016 175.800 0.199 0.000 1.091 199 F CA 1.321 59.370 58.000 0.082 0.000 1.230 199 F CB -0.304 38.732 39.000 0.061 0.000 0.983 199 F HN 0.301 nan 8.300 nan 0.000 0.485 200 D N -0.350 120.249 120.400 0.332 0.000 2.123 200 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 200 D C 2.365 178.826 176.300 0.268 0.000 0.976 200 D CA 1.371 55.547 54.000 0.294 0.000 0.831 200 D CB -0.641 40.283 40.800 0.207 0.000 0.974 200 D HN 0.265 nan 8.370 nan 0.000 0.469 201 A N 0.735 123.664 122.820 0.182 0.000 1.898 201 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 201 A C 2.505 180.182 177.584 0.154 0.000 1.181 201 A CA 1.071 53.193 52.037 0.141 0.000 0.620 201 A CB -0.644 18.411 19.000 0.091 0.000 0.819 201 A HN 0.136 nan 8.150 nan 0.000 0.442 202 V N -1.408 118.605 119.914 0.166 0.000 2.358 202 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 202 V C 2.319 178.462 176.094 0.081 0.000 1.047 202 V CA 1.940 64.291 62.300 0.084 0.000 1.035 202 V CB -1.102 30.803 31.823 0.136 0.000 0.658 202 V HN 0.712 nan 8.190 nan 0.000 0.452 203 Y N 1.632 122.073 120.300 0.234 0.000 2.128 203 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 203 Y C 2.416 178.395 175.900 0.131 0.000 1.154 203 Y CA 1.974 60.264 58.100 0.317 0.000 1.149 203 Y CB -0.503 38.182 38.460 0.375 0.000 0.976 203 Y HN 0.150 nan 8.280 nan 0.000 0.505 204 A N -0.903 122.000 122.820 0.138 0.000 1.902 204 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 204 A C 2.478 180.013 177.584 -0.082 0.000 1.181 204 A CA 1.947 53.991 52.037 0.011 0.000 0.623 204 A CB -1.480 17.579 19.000 0.098 0.000 0.818 204 A HN 0.540 nan 8.150 nan 0.000 0.443 205 S N -0.549 115.132 115.700 -0.031 0.000 2.351 205 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 205 S C 1.942 176.468 174.600 -0.123 0.000 1.035 205 S CA 1.856 60.056 58.200 -0.000 0.000 1.031 205 S CB -0.609 62.725 63.200 0.223 0.000 0.928 205 S HN 0.327 nan 8.310 nan 0.000 0.433 206 V N 2.800 122.503 119.914 -0.351 0.000 2.332 206 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 206 V C 2.683 178.526 176.094 -0.418 0.000 1.055 206 V CA 2.336 64.306 62.300 -0.551 0.000 1.038 206 V CB -0.935 30.169 31.823 -1.199 0.000 0.651 206 V HN 0.522 nan 8.190 nan 0.000 0.450 207 R N 0.514 120.766 120.500 -0.414 0.000 2.083 207 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 207 R C 2.354 178.550 176.300 -0.172 0.000 1.137 207 R CA 2.070 57.988 56.100 -0.303 0.000 0.951 207 R CB -0.848 29.233 30.300 -0.365 0.000 0.851 207 R HN 0.513 nan 8.270 nan 0.000 0.434 208 G N 0.984 109.702 108.800 -0.138 0.000 2.422 208 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 208 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 208 G C 1.509 176.372 174.900 -0.063 0.000 1.146 208 G CA 0.688 45.742 45.100 -0.077 0.000 0.769 208 G HN 0.257 nan 8.290 nan 0.000 0.547 209 L N -0.154 121.020 121.223 -0.082 0.000 2.056 209 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 209 L C 2.897 179.733 176.870 -0.056 0.000 1.078 209 L CA 0.467 55.268 54.840 -0.065 0.000 0.749 209 L CB -0.380 41.636 42.059 -0.072 0.000 0.901 209 L HN 0.188 nan 8.230 nan 0.000 0.433 210 L N -1.006 120.167 121.223 -0.084 0.000 2.017 210 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 210 L C 2.557 179.439 176.870 0.020 0.000 1.073 210 L CA 0.802 55.616 54.840 -0.042 0.000 0.745 210 L CB -0.517 41.501 42.059 -0.069 0.000 0.894 210 L HN 0.219 nan 8.230 nan 0.000 0.432 211 L N 0.266 121.486 121.223 -0.005 0.000 2.012 211 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 211 L C 2.591 179.513 176.870 0.087 0.000 1.073 211 L CA 1.751 56.613 54.840 0.036 0.000 0.748 211 L CB -0.992 41.063 42.059 -0.006 0.000 0.891 211 L HN 0.257 nan 8.230 nan 0.000 0.431 212 K N -0.737 119.686 120.400 0.038 0.000 2.025 212 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 212 K C 2.020 178.643 176.600 0.037 0.000 1.049 212 K CA 1.389 57.693 56.287 0.030 0.000 0.933 212 K CB -0.055 32.446 32.500 0.002 0.000 0.714 212 K HN 0.250 nan 8.250 nan 0.000 0.438 213 A N 0.779 123.621 122.820 0.037 0.000 1.902 213 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 213 A C 1.990 179.604 177.584 0.048 0.000 1.181 213 A CA 1.300 53.355 52.037 0.029 0.000 0.623 213 A CB -0.794 18.216 19.000 0.017 0.000 0.818 213 A HN 0.525 nan 8.150 nan 0.000 0.443 214 F N 0.986 120.916 119.950 -0.033 0.000 2.075 214 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 214 F C 2.554 178.335 175.800 -0.031 0.000 1.113 214 F CA 1.425 59.405 58.000 -0.034 0.000 1.218 214 F CB -0.584 38.391 39.000 -0.041 0.000 0.984 214 F HN 0.247 nan 8.300 nan 0.000 0.472 215 A N 0.189 123.022 122.820 0.022 0.000 1.877 215 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 215 A C 2.078 179.597 177.584 -0.107 0.000 1.186 215 A CA 1.928 53.929 52.037 -0.060 0.000 0.620 215 A CB -0.928 18.109 19.000 0.063 0.000 0.822 215 A HN 0.601 nan 8.150 nan 0.000 0.443 216 E N -0.449 119.718 120.200 -0.054 0.000 2.285 216 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 216 E C -0.028 176.550 176.600 -0.036 0.000 0.997 216 E CA 0.523 56.901 56.400 -0.035 0.000 0.845 216 E CB -0.248 29.445 29.700 -0.012 0.000 0.782 216 E HN 0.396 nan 8.360 nan 0.000 0.491 217 T N 1.485 115.999 114.554 -0.067 0.000 2.799 217 T HA -0.005 4.345 4.350 -0.000 0.000 0.296 217 T C -0.317 174.351 174.700 -0.055 0.000 0.947 217 T CA 0.022 62.096 62.100 -0.044 0.000 1.141 217 T CB 0.174 69.008 68.868 -0.057 0.000 0.891 217 T HN 0.135 nan 8.240 nan 0.000 0.533 218 H N 2.958 121.989 119.070 -0.066 0.000 3.086 218 H HA 0.304 4.860 4.556 -0.000 0.000 0.265 218 H C 0.460 175.757 175.328 -0.052 0.000 1.092 218 H CA 0.025 56.038 56.048 -0.058 0.000 1.487 218 H CB 0.074 29.822 29.762 -0.024 0.000 1.514 218 H HN 0.480 nan 8.280 nan 0.000 0.497 219 S N 4.591 120.063 115.700 -0.381 0.000 2.528 219 S HA 0.124 4.594 4.470 -0.000 0.000 0.277 219 S C 1.085 175.529 174.600 -0.260 0.000 1.297 219 S CA -0.657 57.383 58.200 -0.266 0.000 1.052 219 S CB 0.221 63.276 63.200 -0.241 0.000 0.917 219 S HN 0.807 nan 8.310 nan 0.000 0.492 220 L N 3.642 124.801 121.223 -0.107 0.000 2.616 220 L HA 0.498 4.838 4.340 -0.000 0.000 0.229 220 L C 0.575 177.470 176.870 0.041 0.000 1.110 220 L CA 0.026 54.825 54.840 -0.068 0.000 0.884 220 L CB 0.096 42.133 42.059 -0.037 0.000 1.115 220 L HN 0.769 nan 8.230 nan 0.000 0.481 221 A N -0.803 122.049 122.820 0.053 0.000 2.571 221 A HA 0.231 4.551 4.320 -0.000 0.000 0.296 221 A C -0.016 177.574 177.584 0.009 0.000 1.005 221 A CA -0.622 51.484 52.037 0.115 0.000 0.682 221 A CB 0.406 19.541 19.000 0.226 0.000 1.292 221 A HN -0.047 nan 8.150 nan 0.000 0.420 222 L N 0.294 121.489 121.223 -0.046 0.000 2.079 222 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 222 L C 2.454 179.337 176.870 0.022 0.000 1.081 222 L CA 2.240 57.067 54.840 -0.021 0.000 0.752 222 L CB -0.162 41.866 42.059 -0.051 0.000 0.896 222 L HN 1.040 nan 8.230 nan 0.000 0.433 223 Q N -0.602 119.213 119.800 0.024 0.000 2.096 223 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 223 Q C 2.092 178.137 176.000 0.076 0.000 0.982 223 Q CA 2.056 57.888 55.803 0.048 0.000 0.850 223 Q CB -0.270 28.494 28.738 0.043 0.000 0.901 223 Q HN 0.510 nan 8.270 nan 0.000 0.422 224 Q N -0.473 119.364 119.800 0.062 0.000 2.079 224 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 224 Q C 1.708 177.774 176.000 0.111 0.000 0.974 224 Q CA 1.729 57.581 55.803 0.081 0.000 0.840 224 Q CB 0.032 28.797 28.738 0.044 0.000 0.898 224 Q HN 0.406 nan 8.270 nan 0.000 0.430 225 T N 1.313 115.902 114.554 0.058 0.000 2.684 225 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 225 T C 1.697 176.456 174.700 0.100 0.000 1.036 225 T CA 1.640 63.767 62.100 0.045 0.000 1.148 225 T CB -0.249 68.620 68.868 0.002 0.000 0.863 225 T HN 0.385 nan 8.240 nan 0.000 0.436 226 M N -0.145 119.523 119.600 0.114 0.000 2.117 226 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 226 M C 2.151 178.515 176.300 0.107 0.000 1.065 226 M CA 1.647 57.010 55.300 0.106 0.000 1.114 226 M CB -0.276 32.377 32.600 0.089 0.000 1.361 226 M HN 0.310 nan 8.290 nan 0.000 0.408 227 Y N 1.496 121.807 120.300 0.018 0.000 2.128 227 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 227 Y C 2.172 178.080 175.900 0.013 0.000 1.154 227 Y CA 2.059 60.167 58.100 0.013 0.000 1.149 227 Y CB -0.265 38.202 38.460 0.012 0.000 0.976 227 Y HN 0.299 nan 8.280 nan 0.000 0.505 228 E N -0.115 120.109 120.200 0.041 0.000 2.153 228 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 228 E C 2.228 178.782 176.600 -0.077 0.000 0.988 228 E CA 1.550 57.925 56.400 -0.042 0.000 0.811 228 E CB -0.429 29.292 29.700 0.035 0.000 0.746 228 E HN 0.613 nan 8.360 nan 0.000 0.466 229 M N -0.153 119.429 119.600 -0.030 0.000 2.099 229 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 229 M C 2.359 178.612 176.300 -0.080 0.000 1.067 229 M CA 1.815 57.100 55.300 -0.026 0.000 1.124 229 M CB -0.496 32.121 32.600 0.028 0.000 1.353 229 M HN 0.141 nan 8.290 nan 0.000 0.410 230 G N -0.245 108.492 108.800 -0.105 0.000 2.421 230 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 230 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 230 G C 1.568 176.359 174.900 -0.181 0.000 1.171 230 G CA 0.784 45.808 45.100 -0.127 0.000 0.775 230 G HN 0.369 nan 8.290 nan 0.000 0.543 231 R N 0.564 120.883 120.500 -0.302 0.000 2.083 231 R HA -0.058 4.282 4.340 -0.000 0.000 0.237 231 R C 2.854 179.063 176.300 -0.152 0.000 1.137 231 R CA 1.598 57.526 56.100 -0.287 0.000 0.951 231 R CB -0.421 29.640 30.300 -0.398 0.000 0.851 231 R HN 0.290 nan 8.270 nan 0.000 0.434 232 A N 0.184 122.929 122.820 -0.123 0.000 1.908 232 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 232 A C 2.273 179.818 177.584 -0.065 0.000 1.181 232 A CA 1.736 53.724 52.037 -0.082 0.000 0.627 232 A CB -0.548 18.412 19.000 -0.066 0.000 0.818 232 A HN 0.242 nan 8.150 nan 0.000 0.445 233 V N 0.666 120.534 119.914 -0.076 0.000 2.270 233 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 233 V C 2.458 178.557 176.094 0.007 0.000 1.043 233 V CA 1.774 64.042 62.300 -0.053 0.000 1.014 233 V CB -0.691 31.026 31.823 -0.178 0.000 0.645 233 V HN 0.518 nan 8.190 nan 0.000 0.447 234 I N 0.280 120.830 120.570 -0.033 0.000 2.179 234 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 234 I C 2.512 178.625 176.117 -0.006 0.000 1.088 234 I CA 1.696 62.992 61.300 -0.006 0.000 1.357 234 I CB -1.381 36.604 38.000 -0.025 0.000 1.051 234 I HN 0.462 nan 8.210 nan 0.000 0.409 235 E N 0.265 120.444 120.200 -0.036 0.000 2.153 235 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 235 E C 2.065 178.626 176.600 -0.065 0.000 0.988 235 E CA 1.685 58.059 56.400 -0.043 0.000 0.811 235 E CB -0.057 29.612 29.700 -0.052 0.000 0.746 235 E HN 0.490 nan 8.360 nan 0.000 0.466 236 T N -0.467 114.035 114.554 -0.087 0.000 2.894 236 T HA -0.034 4.316 4.350 -0.000 0.000 0.258 236 T C 0.119 174.591 174.700 -0.380 0.000 1.043 236 T CA 0.856 62.815 62.100 -0.234 0.000 1.141 236 T CB -0.047 68.647 68.868 -0.289 0.000 0.873 236 T HN 0.149 nan 8.240 nan 0.000 0.449 237 H N 0.584 119.624 119.070 -0.049 0.000 2.551 237 H HA 0.319 4.875 4.556 -0.000 0.000 0.321 237 H C -1.965 173.372 175.328 0.015 0.000 1.028 237 H CA -2.168 53.869 56.048 -0.017 0.000 1.215 237 H CB 1.439 31.190 29.762 -0.019 0.000 1.414 237 H HN -0.024 nan 8.280 nan 0.000 0.480 238 P HA -0.170 nan 4.420 nan 0.000 0.218 238 P C 1.176 178.547 177.300 0.120 0.000 1.149 238 P CA 0.952 64.100 63.100 0.080 0.000 0.817 238 P CB 0.464 32.190 31.700 0.043 0.000 0.785 239 E N -0.276 120.022 120.200 0.164 0.000 2.516 239 E HA -0.044 4.306 4.350 -0.000 0.000 0.199 239 E C 0.464 177.252 176.600 0.313 0.000 1.069 239 E CA 0.450 56.974 56.400 0.207 0.000 0.876 239 E CB -0.461 29.343 29.700 0.173 0.000 0.843 239 E HN 0.323 nan 8.360 nan 0.000 0.530 240 I N 1.974 122.693 120.570 0.248 0.000 2.339 240 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 240 I C 0.381 176.587 176.117 0.147 0.000 0.994 240 I CA -0.542 60.876 61.300 0.198 0.000 1.191 240 I CB 1.505 39.571 38.000 0.111 0.000 1.343 240 I HN -0.270 nan 8.210 nan 0.000 0.458 241 D N 4.214 124.704 120.400 0.151 0.000 2.240 241 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 241 D C 0.202 176.582 176.300 0.134 0.000 0.963 241 D CA 1.033 55.115 54.000 0.136 0.000 0.863 241 D CB 0.537 41.426 40.800 0.147 0.000 0.973 241 D HN 0.743 nan 8.370 nan 0.000 0.501 242 E N -0.919 119.378 120.200 0.161 0.000 2.396 242 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 242 E C -1.305 175.413 176.600 0.196 0.000 1.065 242 E CA -0.833 55.659 56.400 0.152 0.000 0.831 242 E CB 1.595 31.395 29.700 0.166 0.000 1.272 242 E HN -0.049 nan 8.360 nan 0.000 0.443 243 I N 0.543 121.189 120.570 0.127 0.000 2.569 243 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 243 I C -1.668 174.469 176.117 0.034 0.000 1.088 243 I CA -0.717 60.681 61.300 0.164 0.000 1.047 243 I CB 1.615 39.698 38.000 0.139 0.000 1.237 243 I HN 0.516 nan 8.210 nan 0.000 0.421 244 K N 7.759 128.154 120.400 -0.010 0.000 2.207 244 K HA 0.691 5.011 4.320 -0.000 0.000 0.255 244 K C -1.281 175.303 176.600 -0.027 0.000 0.941 244 K CA -0.755 55.444 56.287 -0.146 0.000 0.825 244 K CB 2.400 34.622 32.500 -0.462 0.000 1.119 244 K HN 0.564 nan 8.250 nan 0.000 0.430 245 M N 0.905 120.487 119.600 -0.030 0.000 2.457 245 M HA 0.235 4.715 4.480 -0.000 0.000 0.300 245 M C -0.860 175.436 176.300 -0.007 0.000 1.141 245 M CA -0.612 54.693 55.300 0.008 0.000 0.901 245 M CB 2.496 35.112 32.600 0.026 0.000 1.687 245 M HN 0.404 nan 8.290 nan 0.000 0.449 246 S N 4.024 119.727 115.700 0.005 0.000 2.718 246 S HA 0.684 5.153 4.470 -0.000 0.000 0.294 246 S C -1.379 173.226 174.600 0.008 0.000 1.157 246 S CA -0.644 57.560 58.200 0.006 0.000 1.121 246 S CB 0.281 63.487 63.200 0.012 0.000 1.015 246 S HN 0.636 nan 8.310 nan 0.000 0.479 247 L N 7.071 128.299 121.223 0.007 0.000 2.319 247 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 247 L C -2.285 174.589 176.870 0.007 0.000 1.005 247 L CA -2.095 52.743 54.840 -0.005 0.000 0.828 247 L CB 2.086 44.142 42.059 -0.004 0.000 1.227 247 L HN 0.425 nan 8.230 nan 0.000 0.415 248 P HA 0.103 nan 4.420 nan 0.000 0.281 248 P C -1.065 176.208 177.300 -0.045 0.000 1.249 248 P CA -0.552 62.591 63.100 0.072 0.000 0.810 248 P CB 1.373 33.106 31.700 0.054 0.000 1.008 249 N N 2.475 121.117 118.700 -0.096 0.000 2.527 249 N HA 0.076 4.816 4.740 -0.000 0.000 0.236 249 N C -0.399 174.816 175.510 -0.492 0.000 0.999 249 N CA -0.223 52.664 53.050 -0.272 0.000 0.935 249 N CB 0.154 38.459 38.487 -0.303 0.000 1.132 249 N HN 0.159 nan 8.380 nan 0.000 0.511 250 K N 3.362 123.579 120.400 -0.305 0.000 2.228 250 K HA 0.083 4.403 4.320 -0.000 0.000 0.284 250 K C -0.432 176.046 176.600 -0.204 0.000 1.088 250 K CA -0.342 55.794 56.287 -0.251 0.000 0.941 250 K CB -0.064 32.367 32.500 -0.114 0.000 1.158 250 K HN 0.543 nan 8.250 nan 0.000 0.438 251 H N 1.786 120.765 119.070 -0.152 0.000 2.929 251 H HA 0.026 4.582 4.556 -0.000 0.000 0.317 251 H C -0.445 174.567 175.328 -0.528 0.000 1.031 251 H CA 0.133 55.937 56.048 -0.408 0.000 1.466 251 H CB 0.215 29.557 29.762 -0.700 0.000 1.482 251 H HN 0.386 nan 8.280 nan 0.000 0.561 252 H N 3.443 122.284 119.070 -0.382 0.000 2.718 252 H HA 0.175 4.731 4.556 -0.000 0.000 0.295 252 H C -0.810 174.505 175.328 -0.022 0.000 1.051 252 H CA -0.642 55.295 56.048 -0.185 0.000 1.260 252 H CB -0.165 29.473 29.762 -0.207 0.000 1.403 252 H HN 0.467 nan 8.280 nan 0.000 0.488 253 F N 2.370 122.505 119.950 0.309 0.000 2.427 253 F HA 0.099 4.626 4.527 -0.000 0.000 0.352 253 F C 0.455 176.455 175.800 0.334 0.000 1.100 253 F CA -0.830 57.364 58.000 0.324 0.000 1.191 253 F CB 0.525 39.697 39.000 0.286 0.000 1.128 253 F HN 0.335 nan 8.300 nan 0.000 0.533 254 L N 5.330 126.768 121.223 0.359 0.000 2.456 254 L HA 0.242 4.582 4.340 -0.000 0.000 0.277 254 L C -0.277 176.633 176.870 0.066 0.000 1.124 254 L CA -0.001 54.815 54.840 -0.039 0.000 0.880 254 L CB -0.070 41.944 42.059 -0.076 0.000 1.192 254 L HN 0.345 nan 8.230 nan 0.000 0.463 255 V N 4.015 123.954 119.914 0.041 0.000 2.763 255 V HA -0.005 4.114 4.120 -0.000 0.000 0.306 255 V C 0.359 176.477 176.094 0.040 0.000 1.059 255 V CA -0.382 61.971 62.300 0.088 0.000 1.138 255 V CB 0.759 32.649 31.823 0.112 0.000 0.940 255 V HN 0.763 nan 8.190 nan 0.000 0.489 256 D N 3.924 124.342 120.400 0.030 0.000 2.393 256 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 256 D C 0.605 176.858 176.300 -0.078 0.000 1.192 256 D CA 0.020 54.001 54.000 -0.033 0.000 0.882 256 D CB 0.577 41.339 40.800 -0.064 0.000 1.038 256 D HN 0.466 nan 8.370 nan 0.000 0.499 257 L N 2.907 124.106 121.223 -0.040 0.000 2.607 257 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 257 L C 2.055 178.814 176.870 -0.186 0.000 1.123 257 L CA -0.091 54.754 54.840 0.007 0.000 0.890 257 L CB -0.109 42.054 42.059 0.174 0.000 1.103 257 L HN 0.418 nan 8.230 nan 0.000 0.468 258 Q N 0.810 120.490 119.800 -0.200 0.000 2.181 258 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 258 Q C -0.568 175.265 176.000 -0.277 0.000 0.980 258 Q CA 1.421 57.120 55.803 -0.174 0.000 0.862 258 Q CB -0.956 27.706 28.738 -0.126 0.000 0.905 258 Q HN 0.457 nan 8.270 nan 0.000 0.429 259 P HA -0.106 nan 4.420 nan 0.000 0.234 259 P C -0.057 176.951 177.300 -0.486 0.000 1.167 259 P CA 1.069 63.832 63.100 -0.562 0.000 0.763 259 P CB -0.059 31.201 31.700 -0.734 0.000 0.835 260 F N -2.633 117.313 119.950 -0.007 0.000 2.661 260 F HA 0.424 4.951 4.527 -0.000 0.000 0.306 260 F C 1.443 177.241 175.800 -0.004 0.000 1.094 260 F CA -0.212 57.784 58.000 -0.006 0.000 1.254 260 F CB 0.095 39.091 39.000 -0.006 0.000 1.040 260 F HN -0.124 nan 8.300 nan 0.000 0.562 261 G N 1.414 110.252 108.800 0.064 0.000 2.171 261 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.238 261 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.238 261 G C -0.351 174.581 174.900 0.053 0.000 1.039 261 G CA -0.251 44.876 45.100 0.046 0.000 0.759 261 G HN 0.428 nan 8.290 nan 0.000 0.501 262 Q N -0.358 119.474 119.800 0.055 0.000 2.495 262 Q HA 0.580 4.919 4.340 -0.000 0.000 0.287 262 Q C -0.774 175.241 176.000 0.025 0.000 1.078 262 Q CA -0.817 55.019 55.803 0.054 0.000 0.793 262 Q CB 1.811 30.606 28.738 0.095 0.000 1.459 262 Q HN 0.367 nan 8.270 nan 0.000 0.422 263 D N -0.287 120.126 120.400 0.022 0.000 2.442 263 D HA 0.311 4.951 4.640 -0.000 0.000 0.254 263 D C -0.637 175.668 176.300 0.008 0.000 1.069 263 D CA -0.675 53.330 54.000 0.008 0.000 1.017 263 D CB 0.768 41.574 40.800 0.009 0.000 1.172 263 D HN 0.346 nan 8.370 nan 0.000 0.561 264 N N -0.049 118.646 118.700 -0.008 0.000 2.707 264 N HA 0.239 4.979 4.740 -0.000 0.000 0.249 264 N C -2.663 172.825 175.510 -0.036 0.000 1.299 264 N CA -1.465 51.565 53.050 -0.033 0.000 0.769 264 N CB 1.283 39.731 38.487 -0.065 0.000 1.236 264 N HN 0.188 nan 8.380 nan 0.000 0.524 265 P HA 0.192 nan 4.420 nan 0.000 0.231 265 P C -0.809 176.512 177.300 0.034 0.000 1.756 265 P CA -0.021 63.090 63.100 0.018 0.000 0.990 265 P CB -0.522 31.195 31.700 0.030 0.000 1.973 266 N N 0.968 119.668 118.700 -0.000 0.000 2.740 266 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 266 N C 0.464 176.064 175.510 0.151 0.000 1.062 266 N CA 0.956 54.052 53.050 0.078 0.000 0.704 266 N CB -1.319 37.295 38.487 0.212 0.000 0.968 266 N HN 0.547 nan 8.380 nan 0.000 0.547 267 E N -1.055 119.105 120.200 -0.067 0.000 2.354 267 E HA 0.139 4.489 4.350 -0.000 0.000 0.203 267 E C 0.125 176.765 176.600 0.066 0.000 0.841 267 E CA 0.192 56.658 56.400 0.109 0.000 1.046 267 E CB 0.665 30.409 29.700 0.073 0.000 1.040 267 E HN 0.046 nan 8.360 nan 0.000 0.504 268 V N 2.901 122.688 119.914 -0.212 0.000 2.350 268 V HA 0.300 4.420 4.120 -0.000 0.000 0.276 268 V C -0.872 175.058 176.094 -0.274 0.000 1.028 268 V CA -0.208 62.045 62.300 -0.079 0.000 0.860 268 V CB 0.162 31.978 31.823 -0.010 0.000 0.990 268 V HN 0.041 nan 8.190 nan 0.000 0.453 269 F N 3.564 123.616 119.950 0.170 0.000 2.579 269 F HA 0.525 5.052 4.527 -0.000 0.000 0.324 269 F C -0.426 175.525 175.800 0.253 0.000 1.058 269 F CA -1.113 57.017 58.000 0.218 0.000 0.944 269 F CB 1.724 40.858 39.000 0.224 0.000 1.245 269 F HN 0.487 nan 8.300 nan 0.000 0.477 270 Y N 1.488 121.993 120.300 0.341 0.000 2.356 270 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 270 Y C -0.757 175.225 175.900 0.137 0.000 0.958 270 Y CA -1.139 57.093 58.100 0.220 0.000 1.196 270 Y CB 0.967 39.565 38.460 0.231 0.000 1.137 270 Y HN 0.735 nan 8.280 nan 0.000 0.485 271 A N 5.847 128.444 122.820 -0.371 0.000 2.415 271 A HA 0.660 4.980 4.320 -0.000 0.000 0.309 271 A C 0.105 177.235 177.584 -0.757 0.000 1.356 271 A CA -0.087 51.500 52.037 -0.751 0.000 0.998 271 A CB -0.744 17.862 19.000 -0.656 0.000 1.145 271 A HN 0.984 nan 8.150 nan 0.000 0.545 272 A N 2.561 124.904 122.820 -0.795 0.000 2.407 272 A HA 0.438 4.758 4.320 -0.000 0.000 0.248 272 A C 0.576 178.063 177.584 -0.162 0.000 1.082 272 A CA -0.277 51.485 52.037 -0.458 0.000 0.785 272 A CB 0.205 19.202 19.000 -0.005 0.000 1.020 272 A HN 0.758 nan 8.150 nan 0.000 0.489 273 D N 0.591 120.974 120.400 -0.028 0.000 2.154 273 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 273 D C 0.579 176.930 176.300 0.085 0.000 0.977 273 D CA 1.330 55.327 54.000 -0.005 0.000 0.869 273 D CB 0.092 40.911 40.800 0.033 0.000 1.022 273 D HN 0.622 nan 8.370 nan 0.000 0.461 274 R N 0.096 120.696 120.500 0.168 0.000 2.774 274 R HA 0.459 4.799 4.340 -0.000 0.000 0.272 274 R C -2.163 174.266 176.300 0.215 0.000 1.000 274 R CA -1.284 54.973 56.100 0.263 0.000 0.906 274 R CB 1.955 32.394 30.300 0.232 0.000 1.227 274 R HN 0.056 nan 8.270 nan 0.000 0.468 275 P HA 0.253 nan 4.420 nan 0.000 0.289 275 P C -1.461 176.033 177.300 0.323 0.000 1.299 275 P CA -0.208 62.994 63.100 0.171 0.000 0.766 275 P CB 0.461 32.193 31.700 0.052 0.000 1.226 276 Y N -4.352 116.009 120.300 0.102 0.000 2.552 276 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 276 Y C -0.096 175.815 175.900 0.018 0.000 1.094 276 Y CA -1.523 56.595 58.100 0.030 0.000 1.028 276 Y CB 0.406 38.804 38.460 -0.104 0.000 1.321 276 Y HN 0.550 nan 8.280 nan 0.000 0.456 277 G N 1.711 110.544 108.800 0.055 0.000 2.491 277 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 277 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 277 G C -1.599 173.293 174.900 -0.013 0.000 1.266 277 G CA -0.431 44.666 45.100 -0.006 0.000 0.844 277 G HN 0.759 nan 8.290 nan 0.000 0.571 278 L N 2.757 123.951 121.223 -0.049 0.000 2.388 278 L HA 0.547 4.887 4.340 -0.000 0.000 0.267 278 L C -1.064 175.796 176.870 -0.016 0.000 0.995 278 L CA -0.814 54.023 54.840 -0.005 0.000 0.864 278 L CB 1.345 43.380 42.059 -0.039 0.000 1.216 278 L HN 0.302 nan 8.230 nan 0.000 0.430 279 I N 4.324 124.890 120.570 -0.007 0.000 2.321 279 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 279 I C -0.139 175.978 176.117 -0.001 0.000 0.998 279 I CA -0.059 61.234 61.300 -0.010 0.000 1.227 279 I CB 1.385 39.375 38.000 -0.016 0.000 1.368 279 I HN 0.550 nan 8.210 nan 0.000 0.466 280 E N 5.279 125.476 120.200 -0.006 0.000 2.293 280 E HA 0.911 5.261 4.350 -0.000 0.000 0.270 280 E C -1.178 175.413 176.600 -0.015 0.000 0.879 280 E CA -1.178 55.215 56.400 -0.013 0.000 0.756 280 E CB 2.683 32.369 29.700 -0.023 0.000 1.208 280 E HN 0.610 nan 8.360 nan 0.000 0.428 281 A N 1.421 124.228 122.820 -0.022 0.000 2.601 281 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 281 A C -1.169 176.387 177.584 -0.047 0.000 1.075 281 A CA -0.737 51.289 52.037 -0.018 0.000 0.671 281 A CB 2.030 21.049 19.000 0.032 0.000 1.277 281 A HN 0.395 nan 8.150 nan 0.000 0.417 282 T N 2.012 116.535 114.554 -0.052 0.000 2.792 282 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 282 T C -0.663 174.033 174.700 -0.008 0.000 0.990 282 T CA -0.225 61.825 62.100 -0.084 0.000 0.960 282 T CB 0.622 69.397 68.868 -0.155 0.000 0.939 282 T HN 0.416 nan 8.240 nan 0.000 0.439 283 I N 4.906 125.473 120.570 -0.005 0.000 2.382 283 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 283 I C 0.222 176.345 176.117 0.010 0.000 1.002 283 I CA -0.812 60.493 61.300 0.009 0.000 1.135 283 I CB 1.235 39.198 38.000 -0.061 0.000 1.288 283 I HN 0.730 nan 8.210 nan 0.000 0.448 284 Q N 5.267 125.086 119.800 0.033 0.000 2.458 284 Q HA 0.639 4.979 4.340 -0.000 0.000 0.282 284 Q C -0.406 175.623 176.000 0.048 0.000 1.106 284 Q CA -1.128 54.705 55.803 0.049 0.000 0.814 284 Q CB 2.314 31.093 28.738 0.067 0.000 1.425 284 Q HN 0.487 nan 8.270 nan 0.000 0.437 285 R N 1.102 121.636 120.500 0.058 0.000 2.489 285 R HA 0.020 4.360 4.340 -0.000 0.000 0.287 285 R C -0.268 176.066 176.300 0.057 0.000 1.053 285 R CA -0.015 56.116 56.100 0.053 0.000 1.036 285 R CB 0.685 31.023 30.300 0.062 0.000 0.966 285 R HN 0.775 nan 8.270 nan 0.000 0.432 286 E N 2.562 122.792 120.200 0.050 0.000 2.452 286 E HA -0.004 4.346 4.350 -0.000 0.000 0.261 286 E C 0.495 177.125 176.600 0.050 0.000 0.987 286 E CA 1.176 57.606 56.400 0.050 0.000 0.926 286 E CB 0.322 30.048 29.700 0.044 0.000 0.934 286 E HN 0.879 nan 8.360 nan 0.000 0.452 287 G N 3.111 111.942 108.800 0.052 0.000 2.199 287 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 287 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 287 G C 0.265 175.202 174.900 0.062 0.000 0.982 287 G CA 0.434 45.565 45.100 0.051 0.000 0.632 287 G HN 0.852 nan 8.290 nan 0.000 0.529 288 S N -0.345 115.398 115.700 0.072 0.000 2.608 288 S HA 0.578 5.048 4.470 -0.000 0.000 0.261 288 S C 0.557 175.216 174.600 0.099 0.000 1.314 288 S CA 0.137 58.391 58.200 0.090 0.000 0.992 288 S CB 1.376 64.637 63.200 0.102 0.000 0.935 288 S HN 0.740 nan 8.310 nan 0.000 0.564 289 R N 0.136 120.710 120.500 0.123 0.000 2.585 289 R HA 0.279 4.619 4.340 -0.000 0.000 0.275 289 R C 1.358 177.742 176.300 0.140 0.000 1.018 289 R CA 0.476 56.655 56.100 0.133 0.000 1.072 289 R CB -0.016 30.388 30.300 0.173 0.000 0.953 289 R HN 0.840 nan 8.270 nan 0.000 0.419 290 A N 3.542 126.429 122.820 0.112 0.000 1.825 290 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 290 A C 0.907 178.568 177.584 0.129 0.000 1.206 290 A CA 2.027 54.123 52.037 0.098 0.000 0.609 290 A CB -0.637 18.405 19.000 0.070 0.000 0.851 290 A HN 0.880 nan 8.150 nan 0.000 0.445 291 D N -1.625 118.866 120.400 0.151 0.000 2.405 291 D HA 0.476 5.116 4.640 -0.000 0.000 0.264 291 D C -0.420 176.040 176.300 0.267 0.000 1.240 291 D CA -0.336 53.791 54.000 0.211 0.000 0.893 291 D CB -0.373 40.507 40.800 0.133 0.000 1.198 291 D HN 0.602 nan 8.370 nan 0.000 0.514 292 H N 1.144 120.391 119.070 0.295 0.000 2.972 292 H HA 0.218 4.774 4.556 -0.000 0.000 0.343 292 H C -1.441 173.967 175.328 0.134 0.000 1.054 292 H CA -0.274 55.876 56.048 0.170 0.000 1.412 292 H CB 1.623 31.440 29.762 0.091 0.000 1.385 292 H HN 0.195 nan 8.280 nan 0.000 0.600 293 P HA -0.166 nan 4.420 nan 0.000 0.216 293 P C 1.672 179.046 177.300 0.123 0.000 1.150 293 P CA 1.087 64.216 63.100 0.048 0.000 0.837 293 P CB 0.085 31.744 31.700 -0.067 0.000 0.786 294 I N -1.795 118.907 120.570 0.219 0.000 2.381 294 I HA -0.232 3.938 4.170 -0.000 0.000 0.255 294 I C 1.370 177.380 176.117 -0.179 0.000 1.140 294 I CA 1.456 62.708 61.300 -0.080 0.000 1.404 294 I CB -0.211 37.577 38.000 -0.354 0.000 1.075 294 I HN 0.022 nan 8.210 nan 0.000 0.433 295 W N -0.190 121.167 121.300 0.096 0.000 2.595 295 W HA -0.075 4.585 4.660 -0.000 0.000 0.257 295 W C 2.534 179.070 176.519 0.028 0.000 1.267 295 W CA 0.278 57.650 57.345 0.044 0.000 1.300 295 W CB -0.108 29.383 29.460 0.052 0.000 1.120 295 W HN 0.023 nan 8.180 nan 0.000 0.618 296 S N -0.375 115.448 115.700 0.206 0.000 2.478 296 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 296 S C 1.000 175.641 174.600 0.068 0.000 1.008 296 S CA 0.793 59.068 58.200 0.125 0.000 0.928 296 S CB -1.112 62.142 63.200 0.091 0.000 0.781 296 S HN 0.510 nan 8.310 nan 0.000 0.518 297 N N 0.000 118.722 118.700 0.037 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 297 N CB 0.000 38.489 38.487 0.003 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667