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 2yzc_1_G 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 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.271 121.669 120.400 -0.004 0.000 2.185 12 K HA 0.897 5.217 4.320 0.001 0.000 0.269 12 K C -0.501 176.096 176.600 -0.005 0.000 0.987 12 K CA -0.459 55.825 56.287 -0.005 0.000 0.865 12 K CB 1.614 34.111 32.500 -0.005 0.000 1.090 12 K HN 0.790 nan 8.250 nan 0.000 0.450 13 V N 2.067 121.977 119.914 -0.006 0.000 2.815 13 V HA 0.789 4.909 4.120 0.001 0.000 0.314 13 V C -1.005 175.083 176.094 -0.010 0.000 1.064 13 V CA -0.563 61.732 62.300 -0.007 0.000 0.952 13 V CB 2.133 33.953 31.823 -0.006 0.000 1.020 13 V HN 0.685 nan 8.190 nan 0.000 0.439 14 V N 5.537 125.443 119.914 -0.014 0.000 2.876 14 V HA 0.447 4.567 4.120 0.001 0.000 0.312 14 V C -0.330 175.746 176.094 -0.031 0.000 1.085 14 V CA -0.746 61.542 62.300 -0.020 0.000 0.945 14 V CB 1.984 33.797 31.823 -0.017 0.000 1.017 14 V HN 0.790 nan 8.190 nan 0.000 0.428 15 L N 3.311 124.506 121.223 -0.047 0.000 2.361 15 L HA 0.602 4.943 4.340 0.001 0.000 0.278 15 L C 0.876 177.700 176.870 -0.078 0.000 1.113 15 L CA 0.406 55.193 54.840 -0.087 0.000 0.849 15 L CB 0.663 42.639 42.059 -0.137 0.000 1.155 15 L HN 0.889 nan 8.230 nan 0.000 0.452 16 G N 3.895 112.651 108.800 -0.073 0.000 2.882 16 G HA2 0.213 4.173 3.960 0.001 0.000 0.164 16 G HA3 0.213 4.173 3.960 0.001 0.000 0.164 16 G C -0.605 174.264 174.900 -0.051 0.000 1.429 16 G CA -0.505 44.566 45.100 -0.049 0.000 1.059 16 G HN 0.649 nan 8.290 nan 0.000 0.581 17 Q N 0.410 120.194 119.800 -0.028 0.000 2.361 17 Q HA 0.306 4.647 4.340 0.001 0.000 0.276 17 Q C -0.503 175.488 176.000 -0.015 0.000 1.022 17 Q CA 0.581 56.377 55.803 -0.012 0.000 0.898 17 Q CB 0.563 29.299 28.738 -0.003 0.000 1.246 17 Q HN 0.663 nan 8.270 nan 0.000 0.410 18 N N 0.041 118.753 118.700 0.020 0.000 2.710 18 N HA 0.385 5.125 4.740 0.001 0.000 0.257 18 N C -1.914 173.672 175.510 0.127 0.000 1.327 18 N CA -0.919 52.163 53.050 0.055 0.000 0.861 18 N CB 1.496 39.977 38.487 -0.010 0.000 1.532 18 N HN 0.571 nan 8.380 nan 0.000 0.499 19 Q N -0.823 119.050 119.800 0.122 0.000 2.594 19 Q HA 0.494 4.834 4.340 0.001 0.000 0.278 19 Q C -1.931 174.113 176.000 0.075 0.000 0.961 19 Q CA -1.092 54.763 55.803 0.085 0.000 0.844 19 Q CB 1.790 30.504 28.738 -0.039 0.000 1.475 19 Q HN 0.831 nan 8.270 nan 0.000 0.389 20 Y N -1.301 118.863 120.300 -0.226 0.000 2.624 20 Y HA 0.887 5.438 4.550 0.001 0.000 0.334 20 Y C -0.741 174.982 175.900 -0.294 0.000 1.155 20 Y CA 0.006 57.954 58.100 -0.253 0.000 1.046 20 Y CB 1.385 39.664 38.460 -0.301 0.000 1.316 20 Y HN 1.128 nan 8.280 nan 0.000 0.457 21 G N 1.594 110.085 108.800 -0.515 0.000 2.335 21 G HA2 0.397 4.357 3.960 0.001 0.000 0.291 21 G HA3 0.397 4.357 3.960 0.001 0.000 0.291 21 G C -2.195 172.542 174.900 -0.271 0.000 1.261 21 G CA -1.167 43.583 45.100 -0.583 0.000 0.871 21 G HN 0.639 nan 8.290 nan 0.000 0.491 22 K N 0.261 120.517 120.400 -0.239 0.000 2.235 22 K HA 0.787 5.107 4.320 0.001 0.000 0.266 22 K C 0.012 176.541 176.600 -0.119 0.000 0.980 22 K CA 0.179 56.387 56.287 -0.132 0.000 0.849 22 K CB 1.264 33.708 32.500 -0.093 0.000 1.098 22 K HN 0.999 nan 8.250 nan 0.000 0.445 23 A N 3.520 126.291 122.820 -0.082 0.000 2.325 23 A HA 0.435 4.756 4.320 0.001 0.000 0.333 23 A C -0.830 176.736 177.584 -0.031 0.000 1.155 23 A CA -0.420 51.577 52.037 -0.066 0.000 0.814 23 A CB 0.194 19.158 19.000 -0.061 0.000 1.206 23 A HN 0.937 nan 8.150 nan 0.000 0.482 24 E N -0.159 120.029 120.200 -0.020 0.000 2.230 24 E HA -0.131 4.219 4.350 0.001 0.000 0.206 24 E C -0.805 175.811 176.600 0.027 0.000 1.309 24 E CA 0.399 56.806 56.400 0.012 0.000 0.697 24 E CB -1.603 28.112 29.700 0.025 0.000 1.146 24 E HN 0.384 nan 8.360 nan 0.000 0.363 25 V N 2.144 122.061 119.914 0.004 0.000 2.389 25 V HA 0.096 4.216 4.120 0.001 0.000 0.264 25 V C 0.910 177.026 176.094 0.037 0.000 1.049 25 V CA -0.095 62.207 62.300 0.003 0.000 0.932 25 V CB 0.884 32.637 31.823 -0.117 0.000 1.011 25 V HN 0.204 nan 8.190 nan 0.000 0.475 26 R N 4.562 125.137 120.500 0.125 0.000 2.210 26 R HA 0.417 4.758 4.340 0.001 0.000 0.338 26 R C -0.654 175.777 176.300 0.219 0.000 1.062 26 R CA -0.473 55.724 56.100 0.163 0.000 0.902 26 R CB 1.034 31.428 30.300 0.156 0.000 1.050 26 R HN 0.554 nan 8.270 nan 0.000 0.461 27 L N 3.050 124.370 121.223 0.161 0.000 2.346 27 L HA 0.513 4.854 4.340 0.001 0.000 0.276 27 L C -1.083 175.872 176.870 0.143 0.000 1.006 27 L CA -0.652 54.301 54.840 0.189 0.000 0.817 27 L CB 2.223 44.301 42.059 0.033 0.000 1.272 27 L HN 0.239 nan 8.230 nan 0.000 0.421 28 V N 4.262 124.254 119.914 0.131 0.000 2.482 28 V HA 0.527 4.647 4.120 0.001 0.000 0.295 28 V C -0.702 175.400 176.094 0.014 0.000 1.026 28 V CA -0.662 61.666 62.300 0.047 0.000 0.856 28 V CB 1.574 33.399 31.823 0.003 0.000 1.001 28 V HN 0.762 nan 8.190 nan 0.000 0.424 29 K N 4.613 124.996 120.400 -0.028 0.000 2.307 29 K HA 0.663 4.984 4.320 0.001 0.000 0.263 29 K C -1.226 175.279 176.600 -0.159 0.000 0.973 29 K CA -0.327 55.922 56.287 -0.064 0.000 0.846 29 K CB 1.651 34.116 32.500 -0.058 0.000 1.100 29 K HN 0.394 nan 8.250 nan 0.000 0.438 30 V N 4.103 123.926 119.914 -0.151 0.000 2.394 30 V HA 0.389 4.510 4.120 0.001 0.000 0.282 30 V C -0.294 175.679 176.094 -0.201 0.000 1.031 30 V CA -0.712 61.474 62.300 -0.191 0.000 0.881 30 V CB 1.685 33.405 31.823 -0.172 0.000 0.982 30 V HN 0.850 nan 8.190 nan 0.000 0.451 31 T N 5.821 120.253 114.554 -0.204 0.000 2.743 31 T HA 0.445 4.795 4.350 0.001 0.000 0.292 31 T C 0.343 174.906 174.700 -0.228 0.000 0.972 31 T CA -0.526 61.464 62.100 -0.183 0.000 0.967 31 T CB 0.296 69.077 68.868 -0.146 0.000 0.926 31 T HN 0.825 nan 8.240 nan 0.000 0.459 32 R N 2.187 122.524 120.500 -0.272 0.000 2.718 32 R HA 0.360 4.701 4.340 0.001 0.000 0.307 32 R C 0.215 176.434 176.300 -0.135 0.000 1.244 32 R CA -0.515 55.367 56.100 -0.365 0.000 1.348 32 R CB -0.691 29.136 30.300 -0.788 0.000 1.304 32 R HN 0.393 nan 8.270 nan 0.000 0.663 33 N N 0.510 119.170 118.700 -0.068 0.000 2.216 33 N HA -0.104 4.637 4.740 0.001 0.000 0.183 33 N C 0.431 175.946 175.510 0.008 0.000 1.017 33 N CA 1.491 54.523 53.050 -0.030 0.000 0.861 33 N CB 0.270 38.741 38.487 -0.026 0.000 0.986 33 N HN 0.551 nan 8.380 nan 0.000 0.428 34 T N -3.193 111.385 114.554 0.041 0.000 2.841 34 T HA 0.621 4.972 4.350 0.001 0.000 0.276 34 T C 1.026 175.818 174.700 0.153 0.000 1.003 34 T CA -0.622 61.521 62.100 0.073 0.000 0.995 34 T CB 1.540 70.444 68.868 0.061 0.000 1.260 34 T HN -0.049 nan 8.240 nan 0.000 0.581 35 A N -0.131 122.767 122.820 0.129 0.000 2.119 35 A HA 0.177 4.497 4.320 0.001 0.000 0.217 35 A C 1.607 179.294 177.584 0.172 0.000 1.153 35 A CA 0.612 52.734 52.037 0.141 0.000 0.692 35 A CB -0.627 18.407 19.000 0.057 0.000 0.799 35 A HN 0.627 nan 8.150 nan 0.000 0.458 36 R N 1.620 122.221 120.500 0.169 0.000 2.612 36 R HA 0.179 4.519 4.340 0.001 0.000 0.273 36 R C -0.596 175.882 176.300 0.297 0.000 1.376 36 R CA -0.085 56.114 56.100 0.166 0.000 1.171 36 R CB -1.293 29.067 30.300 0.101 0.000 1.151 36 R HN 0.640 nan 8.270 nan 0.000 0.560 37 H N 1.781 120.959 119.070 0.180 0.000 2.690 37 H HA 0.153 4.709 4.556 0.001 0.000 0.365 37 H C -0.111 175.362 175.328 0.243 0.000 1.142 37 H CA -0.299 55.871 56.048 0.203 0.000 1.417 37 H CB 1.067 30.998 29.762 0.282 0.000 1.446 37 H HN 0.419 nan 8.280 nan 0.000 0.599 38 E N 2.109 122.412 120.200 0.172 0.000 2.288 38 E HA 0.348 4.698 4.350 0.001 0.000 0.268 38 E C -0.575 175.911 176.600 -0.190 0.000 0.885 38 E CA -0.783 55.630 56.400 0.022 0.000 0.767 38 E CB 2.769 32.459 29.700 -0.017 0.000 1.220 38 E HN 0.338 nan 8.360 nan 0.000 0.427 39 I N 1.661 122.021 120.570 -0.350 0.000 2.509 39 I HA 0.302 4.472 4.170 0.001 0.000 0.293 39 I C -0.259 175.700 176.117 -0.264 0.000 1.020 39 I CA -0.587 60.440 61.300 -0.456 0.000 1.088 39 I CB 1.704 39.152 38.000 -0.920 0.000 1.267 39 I HN 0.350 nan 8.210 nan 0.000 0.430 40 Q N 3.624 123.297 119.800 -0.213 0.000 2.310 40 Q HA 0.379 4.719 4.340 0.001 0.000 0.270 40 Q C -1.352 174.637 176.000 -0.018 0.000 1.025 40 Q CA -0.655 55.082 55.803 -0.111 0.000 0.772 40 Q CB 2.810 31.416 28.738 -0.221 0.000 1.253 40 Q HN 0.389 nan 8.270 nan 0.000 0.450 41 D N 3.591 124.035 120.400 0.074 0.000 2.481 41 D HA 0.509 5.150 4.640 0.001 0.000 0.246 41 D C -1.342 175.020 176.300 0.102 0.000 1.109 41 D CA -0.228 53.889 54.000 0.194 0.000 0.845 41 D CB 0.899 42.002 40.800 0.506 0.000 1.160 41 D HN 0.445 nan 8.370 nan 0.000 0.534 42 L N 2.747 124.017 121.223 0.077 0.000 2.350 42 L HA 0.531 4.871 4.340 0.001 0.000 0.260 42 L C -0.007 176.886 176.870 0.039 0.000 1.015 42 L CA -0.988 53.806 54.840 -0.076 0.000 0.821 42 L CB 2.441 44.424 42.059 -0.126 0.000 1.370 42 L HN 0.281 nan 8.230 nan 0.000 0.416 43 N N 0.752 119.417 118.700 -0.058 0.000 2.573 43 N HA 0.468 5.208 4.740 0.001 0.000 0.262 43 N C -1.655 173.835 175.510 -0.034 0.000 1.029 43 N CA -0.316 52.766 53.050 0.054 0.000 0.882 43 N CB 1.630 40.213 38.487 0.160 0.000 1.204 43 N HN 0.243 nan 8.380 nan 0.000 0.519 44 V N 2.233 122.135 119.914 -0.021 0.000 2.472 44 V HA 0.468 4.588 4.120 0.001 0.000 0.290 44 V C 0.217 176.292 176.094 -0.031 0.000 1.037 44 V CA -0.266 62.020 62.300 -0.023 0.000 0.908 44 V CB 1.647 33.474 31.823 0.005 0.000 0.985 44 V HN 0.530 nan 8.190 nan 0.000 0.454 45 T N 3.074 117.607 114.554 -0.036 0.000 2.848 45 T HA 0.462 4.813 4.350 0.001 0.000 0.285 45 T C -0.456 174.182 174.700 -0.104 0.000 0.995 45 T CA -0.395 61.659 62.100 -0.078 0.000 0.970 45 T CB 1.518 70.329 68.868 -0.095 0.000 0.976 45 T HN 0.701 nan 8.240 nan 0.000 0.441 46 S N 3.396 118.993 115.700 -0.171 0.000 2.519 46 S HA 0.573 5.044 4.470 0.001 0.000 0.309 46 S C -1.216 173.053 174.600 -0.552 0.000 1.100 46 S CA -0.609 57.406 58.200 -0.309 0.000 1.059 46 S CB 0.799 63.966 63.200 -0.055 0.000 1.008 46 S HN 0.672 nan 8.310 nan 0.000 0.478 47 Q N 3.567 122.857 119.800 -0.850 0.000 2.305 47 Q HA 0.521 4.861 4.340 0.001 0.000 0.271 47 Q C -1.242 174.255 176.000 -0.838 0.000 1.046 47 Q CA -0.661 54.694 55.803 -0.746 0.000 0.798 47 Q CB 2.202 30.630 28.738 -0.517 0.000 1.286 47 Q HN 0.649 nan 8.270 nan 0.000 0.435 48 L N 1.664 122.481 121.223 -0.677 0.000 2.352 48 L HA 0.676 5.017 4.340 0.001 0.000 0.269 48 L C -0.163 176.731 176.870 0.041 0.000 1.034 48 L CA -0.835 53.815 54.840 -0.318 0.000 0.806 48 L CB 1.279 43.218 42.059 -0.200 0.000 1.244 48 L HN 0.421 nan 8.230 nan 0.000 0.447 49 R N 0.207 120.839 120.500 0.220 0.000 2.744 49 R HA 0.825 5.166 4.340 0.001 0.000 0.279 49 R C -0.369 176.072 176.300 0.235 0.000 0.977 49 R CA -0.493 55.793 56.100 0.310 0.000 0.906 49 R CB 2.312 32.671 30.300 0.098 0.000 1.197 49 R HN 0.881 nan 8.270 nan 0.000 0.463 50 G N 0.790 109.609 108.800 0.032 0.000 2.441 50 G HA2 -0.060 3.900 3.960 0.001 0.000 0.222 50 G HA3 -0.060 3.900 3.960 0.001 0.000 0.222 50 G C -1.774 172.836 174.900 -0.483 0.000 1.254 50 G CA -0.736 44.200 45.100 -0.274 0.000 0.959 50 G HN 0.515 nan 8.290 nan 0.000 0.474 51 D N 0.367 120.459 120.400 -0.514 0.000 2.422 51 D HA 0.548 5.189 4.640 0.001 0.000 0.227 51 D C -0.160 175.924 176.300 -0.360 0.000 1.190 51 D CA -0.385 53.442 54.000 -0.289 0.000 0.905 51 D CB -0.412 40.359 40.800 -0.048 0.000 1.034 51 D HN 0.233 nan 8.370 nan 0.000 0.507 52 F N 2.004 122.059 119.950 0.175 0.000 2.805 52 F HA 0.193 4.721 4.527 0.001 0.000 0.317 52 F C 1.737 177.641 175.800 0.174 0.000 1.146 52 F CA -0.630 57.469 58.000 0.165 0.000 1.265 52 F CB 0.597 39.719 39.000 0.204 0.000 0.992 52 F HN 0.259 nan 8.300 nan 0.000 0.511 53 E N 1.951 122.257 120.200 0.177 0.000 2.038 53 E HA -0.222 4.128 4.350 0.001 0.000 0.195 53 E C 2.313 178.970 176.600 0.095 0.000 1.000 53 E CA 1.950 58.410 56.400 0.100 0.000 0.803 53 E CB -0.100 29.618 29.700 0.030 0.000 0.750 53 E HN 0.327 nan 8.360 nan 0.000 0.448 54 A N 0.640 123.470 122.820 0.017 0.000 1.933 54 A HA -0.042 4.278 4.320 0.001 0.000 0.218 54 A C 2.426 179.983 177.584 -0.045 0.000 1.175 54 A CA 2.029 54.037 52.037 -0.048 0.000 0.628 54 A CB -0.998 17.910 19.000 -0.154 0.000 0.814 54 A HN 0.406 nan 8.150 nan 0.000 0.444 55 A N -0.718 122.087 122.820 -0.024 0.000 1.940 55 A HA -0.171 4.150 4.320 0.001 0.000 0.219 55 A C 1.953 179.434 177.584 -0.171 0.000 1.176 55 A CA 2.037 53.996 52.037 -0.130 0.000 0.631 55 A CB -0.752 18.136 19.000 -0.186 0.000 0.814 55 A HN 0.683 nan 8.150 nan 0.000 0.446 56 H N -0.689 118.344 119.070 -0.061 0.000 2.384 56 H HA -0.013 4.543 4.556 0.001 0.000 0.300 56 H C 2.592 177.891 175.328 -0.048 0.000 1.057 56 H CA 1.972 57.988 56.048 -0.054 0.000 1.370 56 H CB -0.283 29.463 29.762 -0.025 0.000 1.417 56 H HN 0.635 nan 8.280 nan 0.000 0.527 57 T N -2.614 111.993 114.554 0.088 0.000 2.985 57 T HA 0.180 4.531 4.350 0.001 0.000 0.266 57 T C 1.801 176.495 174.700 -0.009 0.000 1.076 57 T CA 0.816 62.934 62.100 0.029 0.000 1.135 57 T CB 0.068 68.947 68.868 0.017 0.000 0.890 57 T HN 0.315 nan 8.240 nan 0.000 0.480 58 A N -0.069 122.732 122.820 -0.031 0.000 2.498 58 A HA 0.700 5.020 4.320 0.001 0.000 0.238 58 A C 1.687 179.229 177.584 -0.071 0.000 1.225 58 A CA 0.436 52.443 52.037 -0.050 0.000 0.978 58 A CB -0.131 18.836 19.000 -0.056 0.000 1.142 58 A HN 1.312 nan 8.150 nan 0.000 0.552 59 G N 0.578 109.323 108.800 -0.091 0.000 2.176 59 G HA2 -0.233 3.728 3.960 0.001 0.000 0.252 59 G HA3 -0.233 3.728 3.960 0.001 0.000 0.252 59 G C -0.246 174.580 174.900 -0.123 0.000 1.024 59 G CA 0.375 45.405 45.100 -0.117 0.000 0.755 59 G HN 0.646 nan 8.290 nan 0.000 0.507 60 D N 0.173 120.494 120.400 -0.132 0.000 2.339 60 D HA 0.300 4.940 4.640 0.001 0.000 0.241 60 D C 1.109 177.298 176.300 -0.184 0.000 1.183 60 D CA -0.710 53.200 54.000 -0.151 0.000 0.859 60 D CB 0.133 40.834 40.800 -0.166 0.000 1.067 60 D HN 0.106 nan 8.370 nan 0.000 0.484 61 N N 3.071 121.672 118.700 -0.165 0.000 2.314 61 N HA 0.040 4.781 4.740 0.001 0.000 0.200 61 N C 1.280 176.693 175.510 -0.161 0.000 1.135 61 N CA 0.067 53.017 53.050 -0.167 0.000 0.835 61 N CB 0.633 39.038 38.487 -0.136 0.000 0.989 61 N HN 0.501 nan 8.380 nan 0.000 0.478 62 A N 0.478 123.166 122.820 -0.219 0.000 1.986 62 A HA -0.195 4.125 4.320 0.001 0.000 0.220 62 A C 1.428 178.828 177.584 -0.305 0.000 1.171 62 A CA 1.444 53.340 52.037 -0.235 0.000 0.640 62 A CB -0.416 18.403 19.000 -0.302 0.000 0.811 62 A HN 0.269 nan 8.150 nan 0.000 0.451 63 H N -1.546 117.197 119.070 -0.544 0.000 2.575 63 H HA 0.245 4.801 4.556 0.001 0.000 0.267 63 H C 0.068 175.343 175.328 -0.088 0.000 0.966 63 H CA -0.185 55.324 56.048 -0.899 0.000 1.165 63 H CB -0.150 29.121 29.762 -0.819 0.000 1.433 63 H HN 0.171 nan 8.280 nan 0.000 0.544 64 V N 2.662 122.589 119.914 0.023 0.000 2.326 64 V HA 0.033 4.154 4.120 0.001 0.000 0.249 64 V C 0.412 176.557 176.094 0.085 0.000 1.114 64 V CA -0.435 61.844 62.300 -0.034 0.000 1.028 64 V CB 0.170 31.820 31.823 -0.288 0.000 1.170 64 V HN -0.046 nan 8.190 nan 0.000 0.494 65 V N 5.165 125.199 119.914 0.201 0.000 2.450 65 V HA 0.213 4.333 4.120 0.001 0.000 0.281 65 V C 1.191 177.352 176.094 0.111 0.000 1.019 65 V CA 0.018 62.355 62.300 0.061 0.000 1.062 65 V CB 0.572 32.283 31.823 -0.186 0.000 0.979 65 V HN 0.940 nan 8.190 nan 0.000 0.477 66 A N 4.533 127.402 122.820 0.080 0.000 2.565 66 A HA 0.203 4.524 4.320 0.001 0.000 0.237 66 A C 1.701 179.313 177.584 0.045 0.000 1.053 66 A CA 0.524 52.602 52.037 0.069 0.000 0.755 66 A CB 0.070 19.101 19.000 0.050 0.000 0.980 66 A HN 1.163 nan 8.150 nan 0.000 0.506 67 T N -0.462 114.118 114.554 0.044 0.000 2.881 67 T HA -0.188 4.163 4.350 0.001 0.000 0.270 67 T C 1.223 175.915 174.700 -0.013 0.000 1.068 67 T CA 1.913 63.993 62.100 -0.034 0.000 1.131 67 T CB -0.400 68.452 68.868 -0.028 0.000 0.871 67 T HN 0.727 nan 8.240 nan 0.000 0.479 68 D N 1.038 121.450 120.400 0.020 0.000 2.144 68 D HA -0.085 4.555 4.640 0.001 0.000 0.199 68 D C 2.151 178.487 176.300 0.059 0.000 0.984 68 D CA 1.464 55.488 54.000 0.040 0.000 0.834 68 D CB -0.387 40.438 40.800 0.042 0.000 0.955 68 D HN 0.393 nan 8.370 nan 0.000 0.465 69 T N -0.276 114.318 114.554 0.067 0.000 2.821 69 T HA -0.135 4.216 4.350 0.001 0.000 0.267 69 T C 1.853 176.627 174.700 0.124 0.000 1.046 69 T CA 0.998 63.161 62.100 0.106 0.000 1.139 69 T CB -0.198 68.754 68.868 0.140 0.000 0.871 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 Q N 0.577 120.416 119.800 0.065 0.000 2.124 70 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 70 Q C 2.401 178.429 176.000 0.046 0.000 0.977 70 Q CA 1.109 56.945 55.803 0.056 0.000 0.850 70 Q CB -0.133 28.468 28.738 -0.229 0.000 0.901 70 Q HN 0.432 nan 8.270 nan 0.000 0.429 71 K N 0.761 121.171 120.400 0.017 0.000 2.026 71 K HA -0.167 4.153 4.320 0.001 0.000 0.208 71 K C 1.593 178.231 176.600 0.064 0.000 1.048 71 K CA 1.326 57.621 56.287 0.014 0.000 0.929 71 K CB 0.050 32.595 32.500 0.076 0.000 0.713 71 K HN 0.123 nan 8.250 nan 0.000 0.439 72 N N 0.470 119.240 118.700 0.117 0.000 2.149 72 N HA -0.123 4.617 4.740 0.001 0.000 0.188 72 N C 1.653 177.192 175.510 0.047 0.000 1.019 72 N CA 1.811 54.948 53.050 0.146 0.000 0.857 72 N CB -0.702 37.849 38.487 0.107 0.000 0.997 72 N HN 0.273 nan 8.380 nan 0.000 0.426 73 T N 0.787 115.298 114.554 -0.072 0.000 2.788 73 T HA -0.037 4.314 4.350 0.001 0.000 0.268 73 T C 2.176 176.594 174.700 -0.471 0.000 1.044 73 T CA 0.690 62.553 62.100 -0.395 0.000 1.139 73 T CB -0.296 68.271 68.868 -0.502 0.000 0.867 73 T HN -0.022 nan 8.240 nan 0.000 0.454 74 V N 0.423 120.182 119.914 -0.259 0.000 2.287 74 V HA -0.198 3.922 4.120 0.001 0.000 0.248 74 V C 2.170 178.259 176.094 -0.008 0.000 1.053 74 V CA 1.662 63.852 62.300 -0.184 0.000 1.027 74 V CB -0.759 30.913 31.823 -0.252 0.000 0.646 74 V HN 0.459 nan 8.190 nan 0.000 0.447 75 Y N 0.534 120.888 120.300 0.090 0.000 2.200 75 Y HA -0.084 4.466 4.550 0.001 0.000 0.290 75 Y C 2.516 178.492 175.900 0.126 0.000 1.137 75 Y CA 1.052 59.216 58.100 0.106 0.000 1.163 75 Y CB -1.131 37.365 38.460 0.061 0.000 0.988 75 Y HN 0.181 nan 8.280 nan 0.000 0.518 76 A N -0.339 122.621 122.820 0.233 0.000 1.902 76 A HA -0.173 4.147 4.320 0.001 0.000 0.217 76 A C 2.186 179.980 177.584 0.349 0.000 1.181 76 A CA 1.400 53.567 52.037 0.217 0.000 0.623 76 A CB -1.331 17.749 19.000 0.133 0.000 0.818 76 A HN 0.514 nan 8.150 nan 0.000 0.443 77 F N -0.205 119.779 119.950 0.058 0.000 2.234 77 F HA -0.115 4.412 4.527 0.001 0.000 0.299 77 F C 2.786 178.766 175.800 0.301 0.000 1.087 77 F CA 0.256 58.305 58.000 0.082 0.000 1.340 77 F CB -0.019 38.919 39.000 -0.104 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.380 123.521 122.820 0.535 0.000 2.019 78 A HA -0.244 4.076 4.320 0.001 0.000 0.219 78 A C 1.966 179.716 177.584 0.277 0.000 1.164 78 A CA 1.526 53.780 52.037 0.361 0.000 0.644 78 A CB -0.635 18.490 19.000 0.208 0.000 0.805 78 A HN 0.265 nan 8.150 nan 0.000 0.449 79 R N 0.870 121.505 120.500 0.226 0.000 2.127 79 R HA -0.126 4.214 4.340 0.001 0.000 0.238 79 R C 0.901 177.258 176.300 0.096 0.000 1.134 79 R CA 2.019 58.199 56.100 0.133 0.000 0.975 79 R CB -0.549 29.820 30.300 0.115 0.000 0.865 79 R HN 0.506 nan 8.270 nan 0.000 0.447 80 D N -0.271 120.200 120.400 0.117 0.000 2.347 80 D HA 0.119 4.759 4.640 0.001 0.000 0.215 80 D C 0.617 176.960 176.300 0.072 0.000 0.976 80 D CA 1.210 55.248 54.000 0.062 0.000 0.884 80 D CB 0.043 40.852 40.800 0.015 0.000 0.915 80 D HN 0.442 nan 8.370 nan 0.000 0.526 81 G N 1.232 110.115 108.800 0.138 0.000 2.758 81 G HA2 -0.058 3.903 3.960 0.001 0.000 0.686 81 G HA3 -0.058 3.903 3.960 0.001 0.000 0.686 81 G C -0.658 174.370 174.900 0.213 0.000 1.389 81 G CA -0.473 44.654 45.100 0.045 0.000 0.845 81 G HN 0.210 nan 8.290 nan 0.000 0.572 82 F N -2.280 117.647 119.950 -0.039 0.000 2.628 82 F HA 0.839 5.366 4.527 0.001 0.000 0.309 82 F C 0.753 176.545 175.800 -0.013 0.000 1.108 82 F CA -0.526 57.476 58.000 0.003 0.000 0.971 82 F CB 0.873 39.903 39.000 0.050 0.000 1.279 82 F HN 1.168 nan 8.300 nan 0.000 0.441 83 A N 1.014 123.904 122.820 0.118 0.000 1.897 83 A HA 0.316 4.637 4.320 0.001 0.000 0.215 83 A C 0.992 178.635 177.584 0.100 0.000 1.181 83 A CA 1.847 53.917 52.037 0.054 0.000 0.620 83 A CB -0.727 18.323 19.000 0.084 0.000 0.821 83 A HN 1.108 nan 8.150 nan 0.000 0.443 84 T N -6.389 108.294 114.554 0.216 0.000 2.865 84 T HA 0.449 4.799 4.350 0.001 0.000 0.294 84 T C 0.642 175.491 174.700 0.249 0.000 1.119 84 T CA 0.266 62.488 62.100 0.202 0.000 1.007 84 T CB 1.150 70.135 68.868 0.196 0.000 1.225 84 T HN -0.052 nan 8.240 nan 0.000 0.515 85 T N 0.824 115.445 114.554 0.111 0.000 2.746 85 T HA -0.050 4.300 4.350 0.001 0.000 0.267 85 T C 1.633 176.286 174.700 -0.078 0.000 1.039 85 T CA 1.872 63.982 62.100 0.017 0.000 1.142 85 T CB -0.412 68.405 68.868 -0.084 0.000 0.866 85 T HN 0.761 nan 8.240 nan 0.000 0.444 86 E N 1.061 121.109 120.200 -0.253 0.000 2.077 86 E HA -0.132 4.218 4.350 0.001 0.000 0.193 86 E C 2.172 178.590 176.600 -0.303 0.000 0.989 86 E CA 1.039 57.142 56.400 -0.494 0.000 0.800 86 E CB -0.154 28.701 29.700 -1.409 0.000 0.746 86 E HN 0.594 nan 8.360 nan 0.000 0.452 87 E N -0.349 119.775 120.200 -0.127 0.000 2.077 87 E HA -0.220 4.131 4.350 0.001 0.000 0.193 87 E C 1.781 178.389 176.600 0.015 0.000 0.989 87 E CA 0.847 57.255 56.400 0.015 0.000 0.800 87 E CB -0.154 29.628 29.700 0.137 0.000 0.746 87 E HN 0.249 nan 8.360 nan 0.000 0.452 88 F N 1.396 121.255 119.950 -0.151 0.000 2.095 88 F HA -0.170 4.357 4.527 0.001 0.000 0.298 88 F C 1.949 177.603 175.800 -0.244 0.000 1.104 88 F CA 1.414 59.242 58.000 -0.287 0.000 1.232 88 F CB -0.311 38.273 39.000 -0.693 0.000 0.987 88 F HN 0.014 nan 8.300 nan 0.000 0.475 89 L N -0.545 120.552 121.223 -0.211 0.000 2.083 89 L HA -0.243 4.097 4.340 0.001 0.000 0.209 89 L C 2.517 179.186 176.870 -0.334 0.000 1.083 89 L CA 1.071 55.748 54.840 -0.272 0.000 0.752 89 L CB -0.838 41.148 42.059 -0.120 0.000 0.899 89 L HN 0.206 nan 8.230 nan 0.000 0.433 90 L N -0.424 120.653 121.223 -0.243 0.000 2.042 90 L HA -0.237 4.103 4.340 0.001 0.000 0.210 90 L C 2.883 179.589 176.870 -0.273 0.000 1.076 90 L CA 1.306 56.014 54.840 -0.219 0.000 0.749 90 L CB -0.480 41.508 42.059 -0.119 0.000 0.893 90 L HN 0.261 nan 8.230 nan 0.000 0.432 91 R N 0.401 120.739 120.500 -0.271 0.000 2.081 91 R HA -0.156 4.184 4.340 0.001 0.000 0.235 91 R C 2.337 178.479 176.300 -0.263 0.000 1.131 91 R CA 1.299 57.237 56.100 -0.269 0.000 0.960 91 R CB -0.186 29.936 30.300 -0.297 0.000 0.856 91 R HN 0.294 nan 8.270 nan 0.000 0.436 92 L N -0.340 120.634 121.223 -0.414 0.000 2.017 92 L HA -0.098 4.243 4.340 0.001 0.000 0.208 92 L C 2.620 179.045 176.870 -0.742 0.000 1.073 92 L CA 1.544 56.075 54.840 -0.514 0.000 0.745 92 L CB -0.839 40.845 42.059 -0.624 0.000 0.894 92 L HN 0.455 nan 8.230 nan 0.000 0.432 93 G N 0.059 108.169 108.800 -1.151 0.000 2.446 93 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 93 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 93 G C 1.662 176.187 174.900 -0.625 0.000 1.168 93 G CA 0.719 44.888 45.100 -1.553 0.000 0.771 93 G HN 0.326 nan 8.290 nan 0.000 0.551 94 K N -0.454 119.717 120.400 -0.383 0.000 2.097 94 K HA -0.093 4.227 4.320 0.001 0.000 0.206 94 K C 2.211 178.702 176.600 -0.180 0.000 1.049 94 K CA 1.282 57.441 56.287 -0.212 0.000 0.933 94 K CB -0.291 32.107 32.500 -0.170 0.000 0.717 94 K HN 0.519 nan 8.250 nan 0.000 0.442 95 H N 0.304 119.201 119.070 -0.288 0.000 2.293 95 H HA -0.132 4.425 4.556 0.001 0.000 0.300 95 H C 1.656 176.813 175.328 -0.286 0.000 1.082 95 H CA 1.919 57.786 56.048 -0.301 0.000 1.308 95 H CB -0.134 29.429 29.762 -0.331 0.000 1.375 95 H HN 0.071 nan 8.280 nan 0.000 0.495 96 F N 0.404 120.289 119.950 -0.108 0.000 2.206 96 F HA -0.100 4.428 4.527 0.001 0.000 0.298 96 F C 2.925 178.769 175.800 0.073 0.000 1.090 96 F CA 1.601 59.643 58.000 0.070 0.000 1.323 96 F CB -1.027 38.161 39.000 0.313 0.000 1.028 96 F HN 0.403 nan 8.300 nan 0.000 0.492 97 T N -2.176 112.484 114.554 0.176 0.000 2.777 97 T HA -0.135 4.215 4.350 0.001 0.000 0.266 97 T C 1.640 176.313 174.700 -0.045 0.000 1.040 97 T CA 1.461 63.623 62.100 0.103 0.000 1.141 97 T CB -0.486 68.437 68.868 0.093 0.000 0.868 97 T HN 0.341 nan 8.240 nan 0.000 0.444 98 E N 1.041 121.162 120.200 -0.131 0.000 2.230 98 E HA 0.125 4.475 4.350 0.001 0.000 0.192 98 E C 2.477 178.885 176.600 -0.321 0.000 0.987 98 E CA 0.501 56.786 56.400 -0.192 0.000 0.841 98 E CB -0.337 29.258 29.700 -0.175 0.000 0.783 98 E HN 0.668 nan 8.360 nan 0.000 0.481 99 G N 0.605 109.111 108.800 -0.490 0.000 2.534 99 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 99 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 99 G C 0.164 174.347 174.900 -1.195 0.000 1.128 99 G CA 0.241 44.821 45.100 -0.868 0.000 0.784 99 G HN 0.016 nan 8.290 nan 0.000 0.542 100 F N 0.225 119.912 119.950 -0.439 0.000 2.536 100 F HA 0.355 4.883 4.527 0.001 0.000 0.322 100 F C 0.298 175.653 175.800 -0.741 0.000 1.144 100 F CA -1.402 56.115 58.000 -0.804 0.000 0.924 100 F CB 1.836 40.214 39.000 -1.037 0.000 1.181 100 F HN -0.145 nan 8.300 nan 0.000 0.438 101 D N 1.861 121.952 120.400 -0.514 0.000 2.149 101 D HA -0.206 4.434 4.640 0.001 0.000 0.198 101 D C 1.816 178.012 176.300 -0.172 0.000 0.990 101 D CA 1.801 55.657 54.000 -0.240 0.000 0.839 101 D CB -0.131 40.625 40.800 -0.073 0.000 0.948 101 D HN 0.782 nan 8.370 nan 0.000 0.460 102 W N 0.935 122.165 121.300 -0.116 0.000 2.937 102 W HA 0.224 4.884 4.660 0.001 0.000 0.245 102 W C 0.162 176.543 176.519 -0.230 0.000 1.306 102 W CA -0.298 56.880 57.345 -0.278 0.000 1.470 102 W CB -0.494 28.554 29.460 -0.687 0.000 1.132 102 W HN -0.348 nan 8.180 nan 0.000 0.675 103 V N 3.366 123.121 119.914 -0.264 0.000 2.334 103 V HA 0.117 4.237 4.120 0.001 0.000 0.267 103 V C 1.285 177.383 176.094 0.008 0.000 1.040 103 V CA 0.521 62.801 62.300 -0.033 0.000 0.866 103 V CB 0.600 32.472 31.823 0.081 0.000 1.019 103 V HN 0.319 nan 8.190 nan 0.000 0.468 104 T N 0.844 115.411 114.554 0.023 0.000 3.060 104 T HA 0.492 4.842 4.350 0.001 0.000 0.249 104 T C 0.770 175.522 174.700 0.087 0.000 1.079 104 T CA 0.507 62.627 62.100 0.034 0.000 1.013 104 T CB 0.522 69.395 68.868 0.009 0.000 0.975 104 T HN 0.932 nan 8.240 nan 0.000 0.518 105 G N -1.159 107.727 108.800 0.143 0.000 2.364 105 G HA2 0.592 4.552 3.960 0.001 0.000 0.286 105 G HA3 0.592 4.552 3.960 0.001 0.000 0.286 105 G C -0.516 174.497 174.900 0.189 0.000 1.241 105 G CA -0.119 45.100 45.100 0.200 0.000 0.887 105 G HN 0.997 nan 8.290 nan 0.000 0.484 106 G N -1.308 107.504 108.800 0.019 0.000 2.327 106 G HA2 0.595 4.555 3.960 0.001 0.000 0.291 106 G HA3 0.595 4.555 3.960 0.001 0.000 0.291 106 G C -1.735 172.755 174.900 -0.682 0.000 1.290 106 G CA -0.026 44.760 45.100 -0.522 0.000 0.857 106 G HN 0.887 nan 8.290 nan 0.000 0.520 107 R N -0.310 119.523 120.500 -1.111 0.000 2.515 107 R HA 0.503 4.844 4.340 0.001 0.000 0.291 107 R C -1.682 174.115 176.300 -0.838 0.000 1.046 107 R CA -0.801 54.924 56.100 -0.625 0.000 0.914 107 R CB 1.236 31.322 30.300 -0.355 0.000 1.191 107 R HN 0.548 nan 8.270 nan 0.000 0.435 108 W N 3.481 124.724 121.300 -0.095 0.000 2.600 108 W HA 0.681 5.341 4.660 0.001 0.000 0.325 108 W C -0.668 175.780 176.519 -0.118 0.000 1.034 108 W CA -0.797 56.483 57.345 -0.109 0.000 1.226 108 W CB 2.240 31.642 29.460 -0.097 0.000 1.379 108 W HN 0.637 nan 8.180 nan 0.000 0.466 109 A N 1.980 124.817 122.820 0.027 0.000 2.469 109 A HA 1.016 5.336 4.320 0.001 0.000 0.299 109 A C -1.401 176.156 177.584 -0.046 0.000 1.098 109 A CA -0.606 51.411 52.037 -0.034 0.000 0.737 109 A CB 1.916 20.870 19.000 -0.076 0.000 1.312 109 A HN 0.771 nan 8.150 nan 0.000 0.414 110 A N 0.361 123.127 122.820 -0.090 0.000 2.604 110 A HA 0.713 5.034 4.320 0.001 0.000 0.295 110 A C -1.246 176.215 177.584 -0.205 0.000 1.067 110 A CA -0.450 51.511 52.037 -0.126 0.000 0.683 110 A CB 1.224 20.158 19.000 -0.110 0.000 1.281 110 A HN 0.787 nan 8.150 nan 0.000 0.407 111 Q N 0.599 120.219 119.800 -0.299 0.000 2.312 111 Q HA 0.529 4.869 4.340 0.001 0.000 0.263 111 Q C -0.861 174.668 176.000 -0.784 0.000 0.995 111 Q CA -0.466 55.046 55.803 -0.486 0.000 0.853 111 Q CB 2.406 30.856 28.738 -0.480 0.000 1.300 111 Q HN 0.709 nan 8.270 nan 0.000 0.448 112 Q N 2.795 122.114 119.800 -0.801 0.000 2.333 112 Q HA 0.444 4.784 4.340 0.001 0.000 0.267 112 Q C -1.565 173.804 176.000 -1.052 0.000 1.012 112 Q CA -0.462 54.843 55.803 -0.829 0.000 0.824 112 Q CB 0.965 29.334 28.738 -0.616 0.000 1.290 112 Q HN 0.516 nan 8.270 nan 0.000 0.449 113 F N 2.909 122.613 119.950 -0.409 0.000 2.443 113 F HA 0.473 5.000 4.527 0.001 0.000 0.335 113 F C -0.408 175.124 175.800 -0.445 0.000 1.104 113 F CA -0.853 56.908 58.000 -0.399 0.000 1.013 113 F CB 0.987 39.876 39.000 -0.184 0.000 1.136 113 F HN 0.433 nan 8.300 nan 0.000 0.470 114 F N 0.828 120.835 119.950 0.095 0.000 2.397 114 F HA 0.453 4.980 4.527 0.001 0.000 0.331 114 F C -0.692 175.065 175.800 -0.072 0.000 1.090 114 F CA -0.800 57.245 58.000 0.075 0.000 1.065 114 F CB 1.008 40.051 39.000 0.071 0.000 1.184 114 F HN 0.361 nan 8.300 nan 0.000 0.499 115 W N 1.447 122.905 121.300 0.263 0.000 2.844 115 W HA 0.448 5.109 4.660 0.001 0.000 0.340 115 W C -1.082 175.578 176.519 0.236 0.000 1.093 115 W CA -0.564 56.896 57.345 0.191 0.000 1.212 115 W CB 1.473 30.967 29.460 0.056 0.000 1.422 115 W HN 0.279 nan 8.180 nan 0.000 0.515 116 D N 1.377 122.068 120.400 0.484 0.000 2.342 116 D HA 0.390 5.031 4.640 0.001 0.000 0.243 116 D C -0.172 176.384 176.300 0.427 0.000 1.019 116 D CA -0.892 53.328 54.000 0.368 0.000 0.864 116 D CB 1.704 42.632 40.800 0.215 0.000 1.315 116 D HN 0.131 nan 8.370 nan 0.000 0.468 117 R N 0.657 121.343 120.500 0.310 0.000 2.641 117 R HA 0.379 4.720 4.340 0.001 0.000 0.269 117 R C 0.180 176.509 176.300 0.048 0.000 1.074 117 R CA -0.338 55.824 56.100 0.103 0.000 1.133 117 R CB 0.868 31.176 30.300 0.014 0.000 1.029 117 R HN 0.334 nan 8.270 nan 0.000 0.488 118 I N 3.181 123.722 120.570 -0.048 0.000 2.308 118 I HA 0.006 4.176 4.170 0.001 0.000 0.293 118 I C -0.103 176.008 176.117 -0.010 0.000 1.078 118 I CA -0.088 61.201 61.300 -0.018 0.000 1.292 118 I CB 0.431 38.392 38.000 -0.065 0.000 1.423 118 I HN 0.707 nan 8.210 nan 0.000 0.493 119 N N 4.425 123.130 118.700 0.008 0.000 2.725 119 N HA -0.255 4.485 4.740 0.001 0.000 0.251 119 N C 0.213 175.720 175.510 -0.006 0.000 1.031 119 N CA 1.090 54.143 53.050 0.005 0.000 0.720 119 N CB -0.973 37.517 38.487 0.004 0.000 0.930 119 N HN 0.796 nan 8.380 nan 0.000 0.543 120 D N -1.863 118.534 120.400 -0.005 0.000 2.882 120 D HA -0.296 4.345 4.640 0.001 0.000 0.229 120 D C -0.224 176.036 176.300 -0.067 0.000 1.167 120 D CA 1.161 55.148 54.000 -0.021 0.000 0.759 120 D CB -0.774 40.014 40.800 -0.019 0.000 1.088 120 D HN 0.657 nan 8.370 nan 0.000 0.425 121 H N 0.273 119.222 119.070 -0.201 0.000 2.790 121 H HA 0.033 4.590 4.556 0.001 0.000 0.358 121 H C 0.961 176.073 175.328 -0.361 0.000 1.103 121 H CA 0.803 56.674 56.048 -0.295 0.000 1.426 121 H CB 0.974 30.515 29.762 -0.367 0.000 1.424 121 H HN 0.086 nan 8.280 nan 0.000 0.599 122 D N 1.216 121.363 120.400 -0.423 0.000 2.144 122 D HA -0.141 4.499 4.640 0.001 0.000 0.199 122 D C 1.081 177.332 176.300 -0.083 0.000 0.984 122 D CA 1.523 55.400 54.000 -0.204 0.000 0.834 122 D CB 0.056 40.727 40.800 -0.214 0.000 0.955 122 D HN 0.749 nan 8.370 nan 0.000 0.465 123 H N -2.492 116.600 119.070 0.037 0.000 2.885 123 H HA 0.690 5.247 4.556 0.001 0.000 0.237 123 H C -0.876 174.235 175.328 -0.363 0.000 1.229 123 H CA -0.500 55.449 56.048 -0.164 0.000 0.947 123 H CB -0.105 29.491 29.762 -0.278 0.000 2.223 123 H HN -0.058 nan 8.280 nan 0.000 0.628 124 A N 1.304 123.593 122.820 -0.884 0.000 2.359 124 A HA 0.637 4.957 4.320 0.001 0.000 0.303 124 A C -1.675 175.425 177.584 -0.808 0.000 1.066 124 A CA -0.493 51.109 52.037 -0.724 0.000 0.730 124 A CB 1.262 19.689 19.000 -0.956 0.000 1.211 124 A HN 0.209 nan 8.150 nan 0.000 0.439 125 F N 0.626 120.588 119.950 0.020 0.000 2.629 125 F HA 0.768 5.295 4.527 0.001 0.000 0.316 125 F C 0.581 176.597 175.800 0.361 0.000 1.081 125 F CA -0.608 57.505 58.000 0.188 0.000 0.954 125 F CB 2.350 41.478 39.000 0.214 0.000 1.337 125 F HN 0.578 nan 8.300 nan 0.000 0.474 126 S N 0.790 116.859 115.700 0.615 0.000 2.536 126 S HA 0.639 5.109 4.470 0.001 0.000 0.287 126 S C -0.893 173.840 174.600 0.222 0.000 1.101 126 S CA -1.091 57.349 58.200 0.400 0.000 0.950 126 S CB 1.977 65.288 63.200 0.186 0.000 1.056 126 S HN 0.514 nan 8.310 nan 0.000 0.481 127 R N 2.136 122.467 120.500 -0.281 0.000 2.537 127 R HA 0.216 4.557 4.340 0.001 0.000 0.280 127 R C -0.328 175.810 176.300 -0.269 0.000 1.058 127 R CA -0.045 55.621 56.100 -0.723 0.000 1.057 127 R CB -0.021 29.741 30.300 -0.897 0.000 0.973 127 R HN 0.811 nan 8.270 nan 0.000 0.438 128 N N 2.559 121.151 118.700 -0.179 0.000 2.589 128 N HA 0.071 4.811 4.740 0.001 0.000 0.232 128 N C -0.307 175.200 175.510 -0.006 0.000 1.015 128 N CA -0.117 52.922 53.050 -0.018 0.000 0.931 128 N CB 0.598 39.137 38.487 0.087 0.000 1.150 128 N HN 0.350 nan 8.380 nan 0.000 0.512 129 K N 1.057 121.433 120.400 -0.040 0.000 2.417 129 K HA 0.149 4.470 4.320 0.001 0.000 0.196 129 K C 0.785 177.404 176.600 0.031 0.000 1.023 129 K CA 0.012 56.287 56.287 -0.021 0.000 1.122 129 K CB 0.386 32.843 32.500 -0.072 0.000 0.850 129 K HN 0.349 nan 8.250 nan 0.000 0.521 130 S N 1.516 117.244 115.700 0.046 0.000 2.555 130 S HA -0.092 4.379 4.470 0.001 0.000 0.230 130 S C 0.241 174.884 174.600 0.071 0.000 0.978 130 S CA 0.631 58.854 58.200 0.040 0.000 0.934 130 S CB -0.304 62.908 63.200 0.019 0.000 0.766 130 S HN 0.520 nan 8.310 nan 0.000 0.533 131 E N -1.226 119.063 120.200 0.147 0.000 2.396 131 E HA 0.497 4.848 4.350 0.001 0.000 0.280 131 E C -1.938 174.848 176.600 0.310 0.000 1.065 131 E CA -0.912 55.608 56.400 0.200 0.000 0.831 131 E CB 1.149 30.974 29.700 0.209 0.000 1.272 131 E HN -0.113 nan 8.360 nan 0.000 0.443 132 V N 1.320 121.390 119.914 0.259 0.000 2.588 132 V HA 0.514 4.634 4.120 0.001 0.000 0.304 132 V C -0.234 175.955 176.094 0.159 0.000 1.042 132 V CA -0.793 61.613 62.300 0.177 0.000 0.877 132 V CB 1.731 33.629 31.823 0.125 0.000 0.996 132 V HN 0.691 nan 8.190 nan 0.000 0.425 133 R N 2.573 123.075 120.500 0.002 0.000 2.404 133 R HA 0.724 5.064 4.340 0.001 0.000 0.291 133 R C -0.249 175.941 176.300 -0.182 0.000 1.025 133 R CA -0.077 55.999 56.100 -0.040 0.000 0.991 133 R CB 1.500 31.605 30.300 -0.324 0.000 1.053 133 R HN 0.917 nan 8.270 nan 0.000 0.479 134 T N 0.063 114.542 114.554 -0.126 0.000 2.906 134 T HA 0.826 5.177 4.350 0.001 0.000 0.295 134 T C -1.055 173.525 174.700 -0.200 0.000 1.075 134 T CA -0.856 61.140 62.100 -0.174 0.000 1.005 134 T CB 2.002 70.791 68.868 -0.132 0.000 1.136 134 T HN 0.676 nan 8.240 nan 0.000 0.498 135 A N 1.246 123.951 122.820 -0.191 0.000 2.517 135 A HA 0.747 5.067 4.320 0.001 0.000 0.297 135 A C -1.306 176.184 177.584 -0.156 0.000 1.050 135 A CA -0.761 51.162 52.037 -0.191 0.000 0.694 135 A CB 1.780 20.667 19.000 -0.188 0.000 1.277 135 A HN 1.061 nan 8.150 nan 0.000 0.400 136 V N 2.170 121.988 119.914 -0.160 0.000 2.686 136 V HA 0.650 4.770 4.120 0.001 0.000 0.306 136 V C -1.099 174.941 176.094 -0.089 0.000 1.065 136 V CA -0.485 61.743 62.300 -0.118 0.000 0.894 136 V CB 1.674 33.406 31.823 -0.152 0.000 1.004 136 V HN 0.997 nan 8.190 nan 0.000 0.424 137 L N 3.784 125.011 121.223 0.006 0.000 2.356 137 L HA 0.709 5.050 4.340 0.001 0.000 0.277 137 L C -0.483 176.484 176.870 0.162 0.000 0.996 137 L CA 0.267 55.150 54.840 0.071 0.000 0.822 137 L CB 1.733 43.856 42.059 0.106 0.000 1.256 137 L HN 0.717 nan 8.230 nan 0.000 0.413 138 E N 5.570 125.832 120.200 0.104 0.000 2.210 138 E HA 0.532 4.883 4.350 0.001 0.000 0.266 138 E C -1.259 175.444 176.600 0.172 0.000 0.883 138 E CA -0.600 55.871 56.400 0.118 0.000 0.761 138 E CB 2.470 32.184 29.700 0.023 0.000 1.156 138 E HN 0.576 nan 8.360 nan 0.000 0.412 139 I N 1.557 122.274 120.570 0.247 0.000 2.509 139 I HA 0.239 4.409 4.170 0.001 0.000 0.293 139 I C -0.310 175.894 176.117 0.145 0.000 1.020 139 I CA -0.547 60.880 61.300 0.211 0.000 1.088 139 I CB 2.062 40.236 38.000 0.290 0.000 1.267 139 I HN 0.270 nan 8.210 nan 0.000 0.430 140 S N 4.357 120.113 115.700 0.094 0.000 2.746 140 S HA 0.651 5.121 4.470 0.001 0.000 0.273 140 S C 0.209 174.837 174.600 0.047 0.000 1.172 140 S CA 0.301 58.537 58.200 0.059 0.000 1.116 140 S CB 0.566 63.784 63.200 0.031 0.000 1.057 140 S HN 1.143 nan 8.310 nan 0.000 0.483 141 G N 4.107 112.935 108.800 0.046 0.000 2.565 141 G HA2 -0.346 3.614 3.960 0.001 0.000 0.295 141 G HA3 -0.346 3.614 3.960 0.001 0.000 0.295 141 G C 1.061 175.977 174.900 0.028 0.000 1.165 141 G CA 0.877 45.995 45.100 0.029 0.000 0.977 141 G HN 1.806 nan 8.290 nan 0.000 0.546 142 S N 0.487 116.200 115.700 0.021 0.000 2.575 142 S HA 0.407 4.878 4.470 0.001 0.000 0.215 142 S C 0.589 175.205 174.600 0.027 0.000 0.966 142 S CA 1.239 59.449 58.200 0.017 0.000 0.911 142 S CB 0.533 63.739 63.200 0.010 0.000 0.780 142 S HN 0.864 nan 8.310 nan 0.000 0.514 143 E N 1.529 121.751 120.200 0.038 0.000 2.202 143 E HA 0.439 4.789 4.350 0.001 0.000 0.272 143 E C -0.721 175.921 176.600 0.071 0.000 0.951 143 E CA -0.706 55.725 56.400 0.052 0.000 0.813 143 E CB 1.011 30.741 29.700 0.050 0.000 1.151 143 E HN 0.569 nan 8.360 nan 0.000 0.398 144 Q N 1.488 121.337 119.800 0.082 0.000 2.462 144 Q HA 0.781 5.122 4.340 0.001 0.000 0.285 144 Q C -1.947 174.112 176.000 0.098 0.000 1.035 144 Q CA -1.183 54.675 55.803 0.092 0.000 0.799 144 Q CB 1.997 30.776 28.738 0.069 0.000 1.452 144 Q HN 0.452 nan 8.270 nan 0.000 0.404 145 A N 1.906 124.775 122.820 0.082 0.000 2.549 145 A HA 0.783 5.103 4.320 0.001 0.000 0.297 145 A C -1.448 176.123 177.584 -0.020 0.000 1.061 145 A CA -0.772 51.277 52.037 0.020 0.000 0.690 145 A CB 1.564 20.528 19.000 -0.059 0.000 1.287 145 A HN 0.695 nan 8.150 nan 0.000 0.402 146 I N 1.337 121.906 120.570 -0.002 0.000 2.509 146 I HA 0.517 4.688 4.170 0.001 0.000 0.293 146 I C -0.991 175.067 176.117 -0.099 0.000 1.020 146 I CA -1.003 60.299 61.300 0.003 0.000 1.088 146 I CB 2.182 40.277 38.000 0.159 0.000 1.267 146 I HN 0.337 nan 8.210 nan 0.000 0.430 147 V N 5.146 124.911 119.914 -0.248 0.000 2.487 147 V HA 0.713 4.833 4.120 0.001 0.000 0.298 147 V C 0.081 175.906 176.094 -0.448 0.000 1.028 147 V CA -0.420 61.621 62.300 -0.431 0.000 0.860 147 V CB 1.652 33.147 31.823 -0.547 0.000 0.991 147 V HN 0.844 nan 8.190 nan 0.000 0.427 148 A N 3.475 125.830 122.820 -0.774 0.000 2.299 148 A HA 1.052 5.373 4.320 0.001 0.000 0.332 148 A C 0.192 176.975 177.584 -1.335 0.000 1.131 148 A CA 0.030 51.583 52.037 -0.807 0.000 0.844 148 A CB 1.852 20.547 19.000 -0.509 0.000 1.251 148 A HN 1.295 nan 8.150 nan 0.000 0.486 149 G N -1.095 107.188 108.800 -0.861 0.000 2.600 149 G HA2 0.560 4.520 3.960 0.001 0.000 0.293 149 G HA3 0.560 4.520 3.960 0.001 0.000 0.293 149 G C -1.719 173.178 174.900 -0.004 0.000 1.408 149 G CA -0.216 44.492 45.100 -0.654 0.000 0.782 149 G HN 1.167 nan 8.290 nan 0.000 0.482 150 I N -0.088 120.587 120.570 0.176 0.000 2.802 150 I HA 0.695 4.866 4.170 0.001 0.000 0.298 150 I C -1.210 175.002 176.117 0.159 0.000 1.176 150 I CA -0.819 60.655 61.300 0.290 0.000 1.025 150 I CB 2.278 40.493 38.000 0.359 0.000 1.243 150 I HN 0.898 nan 8.210 nan 0.000 0.424 151 E N 4.223 124.505 120.200 0.136 0.000 2.430 151 E HA 0.537 4.887 4.350 0.001 0.000 0.279 151 E C 0.045 176.688 176.600 0.071 0.000 1.003 151 E CA -0.505 55.941 56.400 0.076 0.000 0.801 151 E CB 1.702 31.432 29.700 0.051 0.000 1.313 151 E HN 0.938 nan 8.360 nan 0.000 0.459 152 G N 0.368 109.185 108.800 0.029 0.000 2.155 152 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 152 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 152 G C -0.246 174.657 174.900 0.005 0.000 0.983 152 G CA 0.479 45.590 45.100 0.017 0.000 0.676 152 G HN 0.443 nan 8.290 nan 0.000 0.528 153 L N 2.693 123.912 121.223 -0.007 0.000 2.282 153 L HA 0.646 4.986 4.340 0.001 0.000 0.287 153 L C 0.456 177.264 176.870 -0.102 0.000 1.075 153 L CA -0.318 54.501 54.840 -0.036 0.000 0.839 153 L CB 0.525 42.568 42.059 -0.027 0.000 1.219 153 L HN 0.081 nan 8.230 nan 0.000 0.434 154 T N 5.155 119.649 114.554 -0.101 0.000 2.817 154 T HA 0.586 4.936 4.350 0.001 0.000 0.293 154 T C -0.111 174.482 174.700 -0.178 0.000 0.964 154 T CA -0.233 61.783 62.100 -0.140 0.000 1.085 154 T CB 1.001 69.810 68.868 -0.098 0.000 0.921 154 T HN 0.524 nan 8.240 nan 0.000 0.502 155 V N 2.116 121.859 119.914 -0.286 0.000 3.074 155 V HA 0.923 5.043 4.120 0.001 0.000 0.314 155 V C -0.945 175.014 176.094 -0.225 0.000 1.117 155 V CA -1.190 60.907 62.300 -0.337 0.000 1.014 155 V CB 2.056 33.421 31.823 -0.763 0.000 1.057 155 V HN 0.848 nan 8.190 nan 0.000 0.438 156 L N 1.107 122.336 121.223 0.011 0.000 2.545 156 L HA 0.641 4.981 4.340 0.001 0.000 0.258 156 L C -1.230 175.729 176.870 0.148 0.000 0.942 156 L CA -0.508 54.373 54.840 0.069 0.000 0.855 156 L CB 2.213 44.191 42.059 -0.135 0.000 1.374 156 L HN 0.826 nan 8.230 nan 0.000 0.411 157 K N 2.104 122.538 120.400 0.057 0.000 2.323 157 K HA 0.328 4.648 4.320 0.001 0.000 0.259 157 K C 0.460 176.978 176.600 -0.136 0.000 0.947 157 K CA -0.209 56.033 56.287 -0.074 0.000 0.819 157 K CB 2.022 34.384 32.500 -0.230 0.000 1.109 157 K HN 0.741 nan 8.250 nan 0.000 0.429 158 S N 0.381 116.011 115.700 -0.118 0.000 2.562 158 S HA -0.018 4.452 4.470 0.001 0.000 0.221 158 S C 0.902 175.455 174.600 -0.078 0.000 0.975 158 S CA 0.335 58.451 58.200 -0.139 0.000 0.918 158 S CB 0.165 63.316 63.200 -0.082 0.000 0.772 158 S HN 0.650 nan 8.310 nan 0.000 0.531 159 T N -1.170 113.348 114.554 -0.060 0.000 2.658 159 T HA 0.507 4.858 4.350 0.001 0.000 0.305 159 T C -0.008 174.668 174.700 -0.039 0.000 1.551 159 T CA 0.299 62.389 62.100 -0.016 0.000 0.985 159 T CB 0.817 69.703 68.868 0.030 0.000 1.731 159 T HN 1.080 nan 8.240 nan 0.000 0.486 160 G N 0.934 109.740 108.800 0.010 0.000 2.171 160 G HA2 -0.022 3.939 3.960 0.001 0.000 0.238 160 G HA3 -0.022 3.939 3.960 0.001 0.000 0.238 160 G C -0.009 174.741 174.900 -0.250 0.000 1.039 160 G CA 0.798 45.898 45.100 0.001 0.000 0.759 160 G HN 1.214 nan 8.290 nan 0.000 0.501 161 S N -0.776 114.805 115.700 -0.197 0.000 2.548 161 S HA 0.717 5.187 4.470 0.001 0.000 0.276 161 S C -0.568 173.978 174.600 -0.091 0.000 1.129 161 S CA -0.215 57.856 58.200 -0.215 0.000 0.931 161 S CB 1.679 64.790 63.200 -0.149 0.000 1.068 161 S HN 0.434 nan 8.310 nan 0.000 0.480 162 E N 1.845 121.999 120.200 -0.076 0.000 2.416 162 E HA 0.616 4.966 4.350 0.001 0.000 0.273 162 E C -1.897 174.778 176.600 0.124 0.000 0.935 162 E CA -0.824 55.618 56.400 0.070 0.000 0.784 162 E CB 2.103 31.873 29.700 0.117 0.000 1.301 162 E HN 0.418 nan 8.360 nan 0.000 0.454 163 F N 2.326 122.260 119.950 -0.027 0.000 3.152 163 F HA 0.295 4.823 4.527 0.001 0.000 0.367 163 F C -1.675 174.251 175.800 0.210 0.000 1.272 163 F CA -0.217 57.774 58.000 -0.015 0.000 1.172 163 F CB 0.679 39.694 39.000 0.025 0.000 1.552 163 F HN 0.639 nan 8.300 nan 0.000 0.616 164 H N 1.685 120.683 119.070 -0.120 0.000 2.990 164 H HA 0.704 5.260 4.556 0.001 0.000 0.336 164 H C 0.441 175.607 175.328 -0.270 0.000 1.306 164 H CA -1.378 54.562 56.048 -0.180 0.000 1.118 164 H CB 1.388 31.095 29.762 -0.092 0.000 1.856 164 H HN 0.814 nan 8.280 nan 0.000 0.538 165 G N -0.516 108.155 108.800 -0.214 0.000 2.143 165 G HA2 -0.254 3.706 3.960 0.001 0.000 0.249 165 G HA3 -0.254 3.706 3.960 0.001 0.000 0.249 165 G C -0.057 174.715 174.900 -0.214 0.000 0.981 165 G CA 0.249 45.249 45.100 -0.167 0.000 0.665 165 G HN 0.842 nan 8.290 nan 0.000 0.528 166 F N 0.785 120.594 119.950 -0.236 0.000 2.382 166 F HA 0.738 5.265 4.527 0.001 0.000 0.331 166 F C -0.892 174.861 175.800 -0.077 0.000 1.121 166 F CA -3.120 54.775 58.000 -0.176 0.000 1.183 166 F CB -0.324 38.518 39.000 -0.264 0.000 1.207 166 F HN 0.030 nan 8.300 nan 0.000 0.555 167 P HA 0.172 nan 4.420 nan 0.000 0.268 167 P C -1.162 176.215 177.300 0.128 0.000 1.205 167 P CA -0.389 62.754 63.100 0.071 0.000 0.771 167 P CB 0.773 32.525 31.700 0.085 0.000 0.858 168 R N 2.242 122.767 120.500 0.040 0.000 2.332 168 R HA 0.203 4.544 4.340 0.001 0.000 0.306 168 R C 0.466 176.794 176.300 0.048 0.000 1.117 168 R CA -0.603 55.538 56.100 0.068 0.000 1.108 168 R CB 0.529 30.828 30.300 -0.003 0.000 1.126 168 R HN 0.575 nan 8.270 nan 0.000 0.548 169 D N 1.822 122.266 120.400 0.073 0.000 2.478 169 D HA -0.017 4.624 4.640 0.001 0.000 0.269 169 D C 0.820 177.103 176.300 -0.027 0.000 1.232 169 D CA -0.631 53.385 54.000 0.026 0.000 1.059 169 D CB 0.818 41.653 40.800 0.058 0.000 1.104 169 D HN 0.311 nan 8.370 nan 0.000 0.566 170 K N -1.029 119.284 120.400 -0.145 0.000 2.442 170 K HA -0.172 4.148 4.320 0.001 0.000 0.198 170 K C 0.531 176.917 176.600 -0.358 0.000 1.044 170 K CA 1.126 57.233 56.287 -0.299 0.000 0.948 170 K CB -0.442 31.776 32.500 -0.470 0.000 0.762 170 K HN 0.345 nan 8.250 nan 0.000 0.472 171 Y N 1.436 121.760 120.300 0.039 0.000 2.584 171 Y HA 0.224 4.775 4.550 0.001 0.000 0.254 171 Y C -0.003 175.928 175.900 0.052 0.000 1.177 171 Y CA -0.525 57.598 58.100 0.038 0.000 1.216 171 Y CB 0.677 39.156 38.460 0.032 0.000 1.172 171 Y HN -0.118 nan 8.280 nan 0.000 0.529 172 T N 0.480 115.134 114.554 0.168 0.000 2.780 172 T HA 0.252 4.603 4.350 0.001 0.000 0.294 172 T C 1.162 175.951 174.700 0.147 0.000 0.949 172 T CA 0.295 62.498 62.100 0.171 0.000 1.074 172 T CB 1.101 70.087 68.868 0.197 0.000 0.910 172 T HN 0.425 nan 8.240 nan 0.000 0.501 173 T N 0.428 115.071 114.554 0.150 0.000 2.986 173 T HA 0.219 4.569 4.350 0.001 0.000 0.264 173 T C 0.500 175.292 174.700 0.153 0.000 0.964 173 T CA -0.480 61.695 62.100 0.125 0.000 0.895 173 T CB -0.092 68.831 68.868 0.092 0.000 1.163 173 T HN 0.312 nan 8.240 nan 0.000 0.517 174 L N 3.441 124.780 121.223 0.193 0.000 2.499 174 L HA 0.326 4.667 4.340 0.001 0.000 0.273 174 L C -0.150 176.934 176.870 0.357 0.000 1.195 174 L CA 0.347 55.323 54.840 0.227 0.000 0.882 174 L CB 0.324 42.459 42.059 0.127 0.000 1.133 174 L HN 0.171 nan 8.230 nan 0.000 0.483 175 Q N 3.970 123.944 119.800 0.290 0.000 2.230 175 Q HA 0.292 4.632 4.340 0.001 0.000 0.248 175 Q C -0.457 175.746 176.000 0.339 0.000 0.915 175 Q CA -0.408 55.548 55.803 0.254 0.000 0.900 175 Q CB 1.177 30.009 28.738 0.157 0.000 1.229 175 Q HN 0.637 nan 8.270 nan 0.000 0.439 176 E N 0.609 120.939 120.200 0.216 0.000 2.404 176 E HA 0.192 4.542 4.350 0.001 0.000 0.261 176 E C -0.331 176.400 176.600 0.219 0.000 1.074 176 E CA 0.328 56.854 56.400 0.210 0.000 0.917 176 E CB 0.760 30.461 29.700 0.001 0.000 0.965 176 E HN 0.358 nan 8.360 nan 0.000 0.433 177 T N -0.291 114.429 114.554 0.276 0.000 2.923 177 T HA 0.227 4.577 4.350 0.001 0.000 0.311 177 T C 0.091 174.958 174.700 0.278 0.000 1.183 177 T CA -0.542 61.700 62.100 0.235 0.000 1.020 177 T CB 1.364 70.371 68.868 0.232 0.000 1.165 177 T HN 0.523 nan 8.240 nan 0.000 0.482 178 T N -0.157 114.525 114.554 0.212 0.000 3.085 178 T HA 0.373 4.723 4.350 0.001 0.000 0.264 178 T C -0.179 174.627 174.700 0.177 0.000 1.019 178 T CA -0.222 62.015 62.100 0.227 0.000 0.910 178 T CB 0.046 69.008 68.868 0.156 0.000 1.059 178 T HN 0.482 nan 8.240 nan 0.000 0.542 179 D N 1.296 121.791 120.400 0.157 0.000 2.591 179 D HA 0.328 4.968 4.640 0.001 0.000 0.222 179 D C -0.650 175.736 176.300 0.143 0.000 1.360 179 D CA -0.502 53.578 54.000 0.133 0.000 0.967 179 D CB 1.507 42.384 40.800 0.128 0.000 1.456 179 D HN 0.625 nan 8.370 nan 0.000 0.588 180 R N 2.234 122.797 120.500 0.105 0.000 2.781 180 R HA 0.646 4.986 4.340 0.001 0.000 0.269 180 R C -0.789 175.508 176.300 -0.005 0.000 1.025 180 R CA -0.951 55.213 56.100 0.106 0.000 0.914 180 R CB 0.902 31.267 30.300 0.108 0.000 1.236 180 R HN 0.171 nan 8.270 nan 0.000 0.465 181 I N 1.387 121.904 120.570 -0.088 0.000 2.472 181 I HA 0.214 4.384 4.170 0.001 0.000 0.290 181 I C -0.661 175.350 176.117 -0.176 0.000 1.016 181 I CA -0.967 60.183 61.300 -0.250 0.000 1.348 181 I CB 1.527 39.194 38.000 -0.556 0.000 1.417 181 I HN 0.419 nan 8.210 nan 0.000 0.521 182 L N 7.030 128.158 121.223 -0.159 0.000 2.377 182 L HA 0.690 5.030 4.340 0.001 0.000 0.270 182 L C -0.609 176.261 176.870 -0.001 0.000 0.991 182 L CA -0.100 54.695 54.840 -0.075 0.000 0.851 182 L CB 1.048 43.066 42.059 -0.069 0.000 1.218 182 L HN 0.616 nan 8.230 nan 0.000 0.420 183 A N 3.105 125.880 122.820 -0.075 0.000 2.371 183 A HA 0.888 5.208 4.320 0.001 0.000 0.311 183 A C -0.483 177.040 177.584 -0.102 0.000 1.068 183 A CA -0.270 51.708 52.037 -0.099 0.000 0.744 183 A CB 1.759 20.618 19.000 -0.235 0.000 1.239 183 A HN 0.644 nan 8.150 nan 0.000 0.435 184 T N 0.074 114.528 114.554 -0.166 0.000 2.762 184 T HA 0.535 4.885 4.350 0.001 0.000 0.301 184 T C -2.055 172.512 174.700 -0.221 0.000 1.299 184 T CA -0.545 61.444 62.100 -0.185 0.000 1.005 184 T CB 1.531 70.303 68.868 -0.160 0.000 1.377 184 T HN 0.530 nan 8.240 nan 0.000 0.504 185 D N 1.939 122.228 120.400 -0.185 0.000 2.414 185 D HA 0.401 5.042 4.640 0.001 0.000 0.232 185 D C -0.315 175.902 176.300 -0.138 0.000 1.070 185 D CA -0.147 53.758 54.000 -0.159 0.000 0.839 185 D CB 1.794 42.512 40.800 -0.137 0.000 1.079 185 D HN 0.320 nan 8.370 nan 0.000 0.521 186 V N 2.360 122.186 119.914 -0.147 0.000 2.421 186 V HA 0.097 4.217 4.120 0.001 0.000 0.271 186 V C 0.539 176.615 176.094 -0.029 0.000 1.031 186 V CA 0.389 62.627 62.300 -0.104 0.000 1.032 186 V CB 0.485 32.236 31.823 -0.121 0.000 1.009 186 V HN 0.414 nan 8.190 nan 0.000 0.477 187 S N 4.282 119.978 115.700 -0.008 0.000 2.640 187 S HA 0.802 5.272 4.470 0.001 0.000 0.320 187 S C -0.082 174.554 174.600 0.060 0.000 1.097 187 S CA -0.353 57.864 58.200 0.028 0.000 1.092 187 S CB 1.437 64.644 63.200 0.011 0.000 0.988 187 S HN 1.005 nan 8.310 nan 0.000 0.470 188 A N 3.984 126.877 122.820 0.121 0.000 2.449 188 A HA 0.875 5.196 4.320 0.001 0.000 0.302 188 A C -0.711 177.012 177.584 0.232 0.000 1.048 188 A CA -0.860 51.296 52.037 0.198 0.000 0.708 188 A CB 1.385 20.542 19.000 0.262 0.000 1.274 188 A HN 0.714 nan 8.150 nan 0.000 0.410 189 R N 0.641 121.281 120.500 0.235 0.000 2.538 189 R HA 0.548 4.888 4.340 0.001 0.000 0.292 189 R C -1.800 174.699 176.300 0.333 0.000 1.008 189 R CA -0.297 55.871 56.100 0.114 0.000 0.896 189 R CB 1.799 32.211 30.300 0.186 0.000 1.187 189 R HN 0.840 nan 8.270 nan 0.000 0.440 190 W N 1.611 122.959 121.300 0.079 0.000 2.819 190 W HA 0.595 5.256 4.660 0.001 0.000 0.337 190 W C -0.820 175.594 176.519 -0.174 0.000 1.077 190 W CA -1.294 56.053 57.345 0.004 0.000 1.226 190 W CB 0.863 30.249 29.460 -0.123 0.000 1.419 190 W HN 0.271 nan 8.180 nan 0.000 0.502 191 R N 2.825 123.379 120.500 0.091 0.000 2.265 191 R HA 0.361 4.702 4.340 0.001 0.000 0.319 191 R C -1.178 175.087 176.300 -0.059 0.000 1.006 191 R CA -0.652 55.370 56.100 -0.129 0.000 0.880 191 R CB 0.601 30.846 30.300 -0.092 0.000 1.077 191 R HN 0.653 nan 8.270 nan 0.000 0.454 192 Y N 2.425 122.785 120.300 0.100 0.000 2.309 192 Y HA 0.071 4.622 4.550 0.001 0.000 0.327 192 Y C 1.328 177.268 175.900 0.067 0.000 1.172 192 Y CA -0.443 57.737 58.100 0.135 0.000 1.280 192 Y CB 1.138 39.705 38.460 0.178 0.000 1.234 192 Y HN 0.654 nan 8.280 nan 0.000 0.512 193 N N -0.447 118.406 118.700 0.255 0.000 2.270 193 N HA 0.034 4.774 4.740 0.001 0.000 0.198 193 N C -0.096 175.492 175.510 0.130 0.000 1.117 193 N CA 0.153 53.296 53.050 0.155 0.000 0.845 193 N CB 0.654 39.221 38.487 0.133 0.000 0.980 193 N HN 0.520 nan 8.380 nan 0.000 0.486 194 T N -1.114 113.527 114.554 0.145 0.000 2.885 194 T HA 0.198 4.548 4.350 0.001 0.000 0.322 194 T C 0.280 175.027 174.700 0.077 0.000 1.387 194 T CA -0.595 61.556 62.100 0.084 0.000 1.041 194 T CB 1.832 70.721 68.868 0.035 0.000 1.287 194 T HN -0.183 nan 8.240 nan 0.000 0.491 195 V N 2.171 122.126 119.914 0.069 0.000 3.235 195 V HA 0.133 4.253 4.120 0.001 0.000 0.259 195 V C 1.142 177.243 176.094 0.012 0.000 1.133 195 V CA 1.143 63.514 62.300 0.117 0.000 1.128 195 V CB -0.503 31.390 31.823 0.118 0.000 0.757 195 V HN 0.840 nan 8.190 nan 0.000 0.469 196 E N 1.071 121.225 120.200 -0.077 0.000 1.893 196 E HA 0.454 4.804 4.350 0.001 0.000 0.269 196 E C -1.015 175.394 176.600 -0.319 0.000 1.129 196 E CA -0.018 56.289 56.400 -0.156 0.000 0.904 196 E CB 0.821 30.470 29.700 -0.084 0.000 1.077 196 E HN 0.193 nan 8.360 nan 0.000 0.407 197 V N 2.134 121.660 119.914 -0.648 0.000 3.012 197 V HA 0.102 4.223 4.120 0.001 0.000 0.307 197 V C -0.579 174.972 176.094 -0.906 0.000 1.166 197 V CA -1.085 60.718 62.300 -0.828 0.000 0.974 197 V CB 2.191 33.286 31.823 -1.213 0.000 1.040 197 V HN 0.660 nan 8.190 nan 0.000 0.428 198 D N 2.345 122.461 120.400 -0.474 0.000 2.551 198 D HA 0.184 4.824 4.640 0.001 0.000 0.223 198 D C 0.893 177.090 176.300 -0.172 0.000 1.144 198 D CA -0.082 53.772 54.000 -0.244 0.000 1.025 198 D CB 0.157 40.904 40.800 -0.087 0.000 1.085 198 D HN 0.355 nan 8.370 nan 0.000 0.506 199 F N 1.164 121.113 119.950 -0.001 0.000 2.087 199 F HA -0.235 4.292 4.527 0.001 0.000 0.299 199 F C 2.092 178.001 175.800 0.181 0.000 1.100 199 F CA 1.140 59.182 58.000 0.070 0.000 1.226 199 F CB -0.354 38.681 39.000 0.058 0.000 0.983 199 F HN 0.271 nan 8.300 nan 0.000 0.479 200 D N -0.135 120.456 120.400 0.319 0.000 2.117 200 D HA -0.109 4.531 4.640 0.001 0.000 0.198 200 D C 2.363 178.824 176.300 0.269 0.000 0.982 200 D CA 1.483 55.652 54.000 0.282 0.000 0.828 200 D CB -0.713 40.208 40.800 0.202 0.000 0.967 200 D HN 0.230 nan 8.370 nan 0.000 0.464 201 A N 0.460 123.389 122.820 0.181 0.000 1.902 201 A HA -0.122 4.198 4.320 0.001 0.000 0.217 201 A C 2.493 180.172 177.584 0.158 0.000 1.181 201 A CA 1.194 53.317 52.037 0.143 0.000 0.623 201 A CB -0.698 18.355 19.000 0.088 0.000 0.818 201 A HN 0.146 nan 8.150 nan 0.000 0.443 202 V N -1.390 118.621 119.914 0.163 0.000 2.358 202 V HA -0.267 3.853 4.120 0.001 0.000 0.246 202 V C 2.337 178.503 176.094 0.119 0.000 1.047 202 V CA 2.003 64.357 62.300 0.091 0.000 1.035 202 V CB -1.057 30.835 31.823 0.115 0.000 0.658 202 V HN 0.724 nan 8.190 nan 0.000 0.452 203 Y N 1.595 122.043 120.300 0.248 0.000 2.128 203 Y HA -0.267 4.284 4.550 0.001 0.000 0.284 203 Y C 2.401 178.391 175.900 0.151 0.000 1.154 203 Y CA 1.868 60.164 58.100 0.328 0.000 1.149 203 Y CB -0.505 38.192 38.460 0.396 0.000 0.976 203 Y HN 0.148 nan 8.280 nan 0.000 0.505 204 A N -0.907 122.024 122.820 0.186 0.000 1.933 204 A HA -0.213 4.107 4.320 0.001 0.000 0.218 204 A C 2.482 180.029 177.584 -0.062 0.000 1.175 204 A CA 1.984 54.044 52.037 0.038 0.000 0.628 204 A CB -1.388 17.684 19.000 0.121 0.000 0.814 204 A HN 0.541 nan 8.150 nan 0.000 0.444 205 S N -0.709 114.982 115.700 -0.015 0.000 2.355 205 S HA -0.113 4.357 4.470 0.001 0.000 0.222 205 S C 1.923 176.469 174.600 -0.091 0.000 1.031 205 S CA 1.565 59.771 58.200 0.011 0.000 0.993 205 S CB -0.504 62.813 63.200 0.196 0.000 0.859 205 S HN 0.289 nan 8.310 nan 0.000 0.453 206 V N 2.698 122.439 119.914 -0.288 0.000 2.295 206 V HA -0.157 3.963 4.120 0.001 0.000 0.246 206 V C 2.718 178.580 176.094 -0.386 0.000 1.049 206 V CA 2.275 64.278 62.300 -0.494 0.000 1.024 206 V CB -0.872 30.304 31.823 -1.079 0.000 0.648 206 V HN 0.530 nan 8.190 nan 0.000 0.447 207 R N 0.408 120.667 120.500 -0.401 0.000 2.096 207 R HA -0.172 4.168 4.340 0.001 0.000 0.240 207 R C 2.331 178.525 176.300 -0.177 0.000 1.139 207 R CA 2.099 58.015 56.100 -0.308 0.000 0.952 207 R CB -0.857 29.207 30.300 -0.393 0.000 0.854 207 R HN 0.520 nan 8.270 nan 0.000 0.436 208 G N 1.010 109.725 108.800 -0.143 0.000 2.418 208 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 208 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 208 G C 1.516 176.378 174.900 -0.064 0.000 1.158 208 G CA 0.774 45.826 45.100 -0.080 0.000 0.771 208 G HN 0.263 nan 8.290 nan 0.000 0.545 209 L N -0.104 121.071 121.223 -0.079 0.000 2.046 209 L HA 0.005 4.346 4.340 0.001 0.000 0.208 209 L C 2.904 179.740 176.870 -0.057 0.000 1.077 209 L CA 0.483 55.285 54.840 -0.063 0.000 0.747 209 L CB -0.402 41.616 42.059 -0.069 0.000 0.896 209 L HN 0.183 nan 8.230 nan 0.000 0.432 210 L N -0.927 120.245 121.223 -0.086 0.000 2.017 210 L HA -0.240 4.100 4.340 0.001 0.000 0.208 210 L C 2.516 179.393 176.870 0.012 0.000 1.073 210 L CA 0.903 55.712 54.840 -0.051 0.000 0.745 210 L CB -0.488 41.521 42.059 -0.083 0.000 0.894 210 L HN 0.216 nan 8.230 nan 0.000 0.432 211 L N 0.034 121.253 121.223 -0.007 0.000 2.083 211 L HA -0.208 4.132 4.340 0.001 0.000 0.209 211 L C 2.537 179.462 176.870 0.092 0.000 1.083 211 L CA 1.661 56.528 54.840 0.045 0.000 0.752 211 L CB -0.917 41.142 42.059 -0.000 0.000 0.899 211 L HN 0.223 nan 8.230 nan 0.000 0.433 212 K N -0.453 119.969 120.400 0.037 0.000 2.025 212 K HA -0.140 4.180 4.320 0.001 0.000 0.207 212 K C 2.093 178.711 176.600 0.031 0.000 1.049 212 K CA 1.283 57.585 56.287 0.026 0.000 0.933 212 K CB -0.059 32.440 32.500 -0.000 0.000 0.714 212 K HN 0.244 nan 8.250 nan 0.000 0.438 213 A N 0.761 123.601 122.820 0.034 0.000 1.902 213 A HA -0.159 4.162 4.320 0.001 0.000 0.217 213 A C 1.987 179.598 177.584 0.046 0.000 1.181 213 A CA 1.313 53.367 52.037 0.028 0.000 0.623 213 A CB -0.788 18.223 19.000 0.019 0.000 0.818 213 A HN 0.531 nan 8.150 nan 0.000 0.443 214 F N 0.998 120.926 119.950 -0.037 0.000 2.102 214 F HA -0.051 4.477 4.527 0.001 0.000 0.298 214 F C 2.479 178.258 175.800 -0.036 0.000 1.105 214 F CA 1.381 59.358 58.000 -0.039 0.000 1.239 214 F CB -0.478 38.493 39.000 -0.048 0.000 0.991 214 F HN 0.233 nan 8.300 nan 0.000 0.474 215 A N -0.015 122.779 122.820 -0.043 0.000 1.898 215 A HA -0.133 4.188 4.320 0.001 0.000 0.216 215 A C 2.035 179.536 177.584 -0.139 0.000 1.181 215 A CA 1.706 53.668 52.037 -0.126 0.000 0.620 215 A CB -0.724 18.298 19.000 0.037 0.000 0.819 215 A HN 0.586 nan 8.150 nan 0.000 0.442 216 E N -0.507 119.647 120.200 -0.076 0.000 2.447 216 E HA 0.030 4.380 4.350 0.001 0.000 0.195 216 E C -0.225 176.350 176.600 -0.042 0.000 1.028 216 E CA 0.139 56.511 56.400 -0.048 0.000 0.876 216 E CB 0.038 29.726 29.700 -0.019 0.000 0.885 216 E HN 0.358 nan 8.360 nan 0.000 0.500 217 T N 1.222 115.733 114.554 -0.073 0.000 2.794 217 T HA 0.036 4.387 4.350 0.001 0.000 0.296 217 T C -0.402 174.269 174.700 -0.049 0.000 0.949 217 T CA -0.159 61.917 62.100 -0.040 0.000 1.101 217 T CB 0.349 69.191 68.868 -0.045 0.000 0.905 217 T HN 0.111 nan 8.240 nan 0.000 0.516 218 H N 2.735 121.768 119.070 -0.062 0.000 3.015 218 H HA 0.310 4.866 4.556 0.001 0.000 0.268 218 H C 0.388 175.690 175.328 -0.043 0.000 1.113 218 H CA 0.039 56.055 56.048 -0.054 0.000 1.479 218 H CB 0.100 29.850 29.762 -0.021 0.000 1.493 218 H HN 0.476 nan 8.280 nan 0.000 0.486 219 S N 4.886 120.365 115.700 -0.367 0.000 2.481 219 S HA 0.132 4.602 4.470 0.001 0.000 0.276 219 S C 1.043 175.497 174.600 -0.244 0.000 1.247 219 S CA -0.642 57.408 58.200 -0.250 0.000 1.053 219 S CB 0.094 63.161 63.200 -0.222 0.000 0.925 219 S HN 0.796 nan 8.310 nan 0.000 0.491 220 L N 3.849 125.009 121.223 -0.104 0.000 2.664 220 L HA 0.507 4.847 4.340 0.001 0.000 0.233 220 L C 0.574 177.463 176.870 0.032 0.000 1.113 220 L CA -0.095 54.706 54.840 -0.066 0.000 0.896 220 L CB 0.065 42.108 42.059 -0.027 0.000 1.163 220 L HN 0.723 nan 8.230 nan 0.000 0.497 221 A N -0.618 122.218 122.820 0.026 0.000 2.590 221 A HA 0.282 4.602 4.320 0.001 0.000 0.296 221 A C 0.006 177.577 177.584 -0.021 0.000 1.050 221 A CA -0.595 51.474 52.037 0.053 0.000 0.697 221 A CB 0.652 19.723 19.000 0.118 0.000 1.277 221 A HN -0.036 nan 8.150 nan 0.000 0.411 222 L N 0.387 121.564 121.223 -0.076 0.000 2.131 222 L HA -0.213 4.128 4.340 0.001 0.000 0.210 222 L C 2.434 179.306 176.870 0.004 0.000 1.092 222 L CA 1.994 56.808 54.840 -0.043 0.000 0.759 222 L CB -0.141 41.872 42.059 -0.077 0.000 0.903 222 L HN 1.045 nan 8.230 nan 0.000 0.435 223 Q N -0.644 119.159 119.800 0.005 0.000 2.096 223 Q HA -0.300 4.040 4.340 0.001 0.000 0.204 223 Q C 2.075 178.119 176.000 0.073 0.000 0.982 223 Q CA 1.939 57.765 55.803 0.037 0.000 0.850 223 Q CB -0.240 28.516 28.738 0.030 0.000 0.901 223 Q HN 0.496 nan 8.270 nan 0.000 0.422 224 Q N -0.458 119.376 119.800 0.056 0.000 2.079 224 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 224 Q C 1.666 177.729 176.000 0.104 0.000 0.974 224 Q CA 1.656 57.505 55.803 0.077 0.000 0.840 224 Q CB 0.037 28.799 28.738 0.040 0.000 0.898 224 Q HN 0.380 nan 8.270 nan 0.000 0.430 225 T N 1.325 115.914 114.554 0.058 0.000 2.708 225 T HA -0.197 4.153 4.350 0.001 0.000 0.266 225 T C 1.706 176.461 174.700 0.093 0.000 1.037 225 T CA 1.621 63.753 62.100 0.054 0.000 1.146 225 T CB -0.223 68.665 68.868 0.035 0.000 0.865 225 T HN 0.372 nan 8.240 nan 0.000 0.435 226 M N -0.263 119.395 119.600 0.098 0.000 2.117 226 M HA -0.138 4.343 4.480 0.001 0.000 0.262 226 M C 2.122 178.475 176.300 0.087 0.000 1.065 226 M CA 1.645 56.996 55.300 0.085 0.000 1.114 226 M CB -0.262 32.381 32.600 0.071 0.000 1.361 226 M HN 0.309 nan 8.290 nan 0.000 0.408 227 Y N 1.406 121.712 120.300 0.011 0.000 2.128 227 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 227 Y C 2.228 178.133 175.900 0.009 0.000 1.154 227 Y CA 2.070 60.175 58.100 0.008 0.000 1.149 227 Y CB -0.220 38.245 38.460 0.009 0.000 0.976 227 Y HN 0.288 nan 8.280 nan 0.000 0.505 228 E N -0.102 120.148 120.200 0.084 0.000 2.110 228 E HA -0.231 4.120 4.350 0.001 0.000 0.193 228 E C 2.250 178.815 176.600 -0.057 0.000 0.988 228 E CA 1.633 58.036 56.400 0.004 0.000 0.804 228 E CB -0.450 29.285 29.700 0.058 0.000 0.745 228 E HN 0.611 nan 8.360 nan 0.000 0.458 229 M N -0.159 119.425 119.600 -0.025 0.000 2.086 229 M HA -0.098 4.383 4.480 0.001 0.000 0.261 229 M C 2.365 178.613 176.300 -0.088 0.000 1.067 229 M CA 1.879 57.161 55.300 -0.031 0.000 1.116 229 M CB -0.525 32.083 32.600 0.014 0.000 1.348 229 M HN 0.142 nan 8.290 nan 0.000 0.407 230 G N -0.384 108.342 108.800 -0.123 0.000 2.402 230 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 230 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 230 G C 1.565 176.343 174.900 -0.203 0.000 1.162 230 G CA 0.665 45.673 45.100 -0.153 0.000 0.777 230 G HN 0.366 nan 8.290 nan 0.000 0.539 231 R N 0.536 120.847 120.500 -0.315 0.000 2.091 231 R HA -0.068 4.273 4.340 0.001 0.000 0.238 231 R C 2.836 179.048 176.300 -0.147 0.000 1.136 231 R CA 1.574 57.502 56.100 -0.286 0.000 0.959 231 R CB -0.385 29.706 30.300 -0.347 0.000 0.856 231 R HN 0.294 nan 8.270 nan 0.000 0.437 232 A N 0.050 122.800 122.820 -0.118 0.000 1.933 232 A HA -0.113 4.207 4.320 0.001 0.000 0.218 232 A C 2.243 179.785 177.584 -0.070 0.000 1.175 232 A CA 1.637 53.626 52.037 -0.080 0.000 0.628 232 A CB -0.443 18.518 19.000 -0.064 0.000 0.814 232 A HN 0.240 nan 8.150 nan 0.000 0.444 233 V N 0.489 120.354 119.914 -0.083 0.000 2.270 233 V HA -0.207 3.914 4.120 0.001 0.000 0.245 233 V C 2.438 178.532 176.094 0.000 0.000 1.043 233 V CA 1.655 63.921 62.300 -0.056 0.000 1.014 233 V CB -0.608 31.110 31.823 -0.175 0.000 0.645 233 V HN 0.505 nan 8.190 nan 0.000 0.447 234 I N 0.236 120.783 120.570 -0.039 0.000 2.226 234 I HA -0.213 3.958 4.170 0.001 0.000 0.245 234 I C 2.498 178.609 176.117 -0.010 0.000 1.100 234 I CA 1.646 62.940 61.300 -0.009 0.000 1.374 234 I CB -1.289 36.693 38.000 -0.029 0.000 1.057 234 I HN 0.469 nan 8.210 nan 0.000 0.413 235 E N 0.129 120.305 120.200 -0.039 0.000 2.204 235 E HA -0.146 4.205 4.350 0.001 0.000 0.194 235 E C 1.972 178.528 176.600 -0.074 0.000 0.989 235 E CA 1.547 57.919 56.400 -0.045 0.000 0.824 235 E CB -0.008 29.662 29.700 -0.050 0.000 0.756 235 E HN 0.472 nan 8.360 nan 0.000 0.477 236 T N -0.716 113.773 114.554 -0.108 0.000 3.009 236 T HA -0.006 4.344 4.350 0.001 0.000 0.258 236 T C 0.018 174.460 174.700 -0.431 0.000 1.063 236 T CA 0.637 62.579 62.100 -0.264 0.000 1.139 236 T CB 0.023 68.693 68.868 -0.330 0.000 0.890 236 T HN 0.131 nan 8.240 nan 0.000 0.471 237 H N 0.565 119.610 119.070 -0.040 0.000 2.685 237 H HA 0.307 4.863 4.556 0.001 0.000 0.307 237 H C -2.037 173.305 175.328 0.022 0.000 1.017 237 H CA -2.002 54.041 56.048 -0.009 0.000 1.237 237 H CB 1.609 31.366 29.762 -0.008 0.000 1.409 237 H HN -0.040 nan 8.280 nan 0.000 0.488 238 P HA -0.178 nan 4.420 nan 0.000 0.220 238 P C 1.281 178.654 177.300 0.122 0.000 1.148 238 P CA 0.940 64.090 63.100 0.082 0.000 0.803 238 P CB 0.455 32.181 31.700 0.044 0.000 0.782 239 E N -0.311 119.988 120.200 0.166 0.000 2.482 239 E HA -0.049 4.302 4.350 0.001 0.000 0.196 239 E C 0.401 177.193 176.600 0.320 0.000 1.047 239 E CA 0.488 57.009 56.400 0.202 0.000 0.869 239 E CB -0.377 29.416 29.700 0.154 0.000 0.836 239 E HN 0.306 nan 8.360 nan 0.000 0.520 240 I N 1.984 122.717 120.570 0.271 0.000 2.354 240 I HA 0.105 4.275 4.170 0.001 0.000 0.292 240 I C 0.315 176.528 176.117 0.159 0.000 0.989 240 I CA -0.566 60.873 61.300 0.232 0.000 1.188 240 I CB 1.596 39.687 38.000 0.152 0.000 1.342 240 I HN -0.256 nan 8.210 nan 0.000 0.457 241 D N 4.132 124.625 120.400 0.154 0.000 2.301 241 D HA 0.025 4.666 4.640 0.001 0.000 0.206 241 D C 0.151 176.529 176.300 0.130 0.000 0.979 241 D CA 0.958 55.037 54.000 0.132 0.000 0.874 241 D CB 0.551 41.432 40.800 0.134 0.000 0.968 241 D HN 0.726 nan 8.370 nan 0.000 0.510 242 E N -0.652 119.645 120.200 0.161 0.000 2.388 242 E HA 0.453 4.803 4.350 0.001 0.000 0.280 242 E C -1.289 175.430 176.600 0.198 0.000 1.019 242 E CA -0.819 55.672 56.400 0.153 0.000 0.806 242 E CB 1.800 31.602 29.700 0.170 0.000 1.246 242 E HN -0.060 nan 8.360 nan 0.000 0.443 243 I N 0.799 121.441 120.570 0.120 0.000 2.569 243 I HA 0.451 4.621 4.170 0.001 0.000 0.290 243 I C -1.595 174.536 176.117 0.023 0.000 1.088 243 I CA -0.738 60.654 61.300 0.155 0.000 1.047 243 I CB 1.565 39.638 38.000 0.122 0.000 1.237 243 I HN 0.501 nan 8.210 nan 0.000 0.421 244 K N 8.017 128.408 120.400 -0.015 0.000 2.221 244 K HA 0.687 5.007 4.320 0.001 0.000 0.258 244 K C -1.250 175.333 176.600 -0.029 0.000 0.944 244 K CA -0.705 55.494 56.287 -0.147 0.000 0.823 244 K CB 2.276 34.512 32.500 -0.441 0.000 1.113 244 K HN 0.572 nan 8.250 nan 0.000 0.431 245 M N 0.849 120.429 119.600 -0.034 0.000 2.518 245 M HA 0.252 4.732 4.480 0.001 0.000 0.300 245 M C -0.824 175.468 176.300 -0.013 0.000 1.175 245 M CA -0.709 54.592 55.300 0.001 0.000 0.890 245 M CB 2.509 35.117 32.600 0.013 0.000 1.710 245 M HN 0.421 nan 8.290 nan 0.000 0.453 246 S N 3.480 119.178 115.700 -0.004 0.000 2.774 246 S HA 0.686 5.156 4.470 0.001 0.000 0.297 246 S C -1.505 173.090 174.600 -0.008 0.000 1.143 246 S CA -0.652 57.545 58.200 -0.004 0.000 1.090 246 S CB 0.405 63.607 63.200 0.003 0.000 1.019 246 S HN 0.665 nan 8.310 nan 0.000 0.482 247 L N 7.049 128.267 121.223 -0.010 0.000 2.316 247 L HA 0.560 4.901 4.340 0.001 0.000 0.280 247 L C -2.265 174.591 176.870 -0.023 0.000 1.006 247 L CA -2.086 52.737 54.840 -0.029 0.000 0.836 247 L CB 2.156 44.200 42.059 -0.025 0.000 1.221 247 L HN 0.449 nan 8.230 nan 0.000 0.418 248 P HA 0.080 nan 4.420 nan 0.000 0.278 248 P C -1.041 176.205 177.300 -0.090 0.000 1.238 248 P CA -0.518 62.574 63.100 -0.013 0.000 0.794 248 P CB 1.312 32.923 31.700 -0.150 0.000 0.955 249 N N 2.749 121.379 118.700 -0.117 0.000 2.558 249 N HA 0.085 4.825 4.740 0.001 0.000 0.233 249 N C -0.551 174.694 175.510 -0.441 0.000 1.038 249 N CA -0.214 52.693 53.050 -0.238 0.000 0.934 249 N CB 0.004 38.347 38.487 -0.239 0.000 1.175 249 N HN 0.195 nan 8.380 nan 0.000 0.512 250 K N 3.075 123.303 120.400 -0.287 0.000 2.228 250 K HA 0.087 4.408 4.320 0.001 0.000 0.284 250 K C -0.354 176.134 176.600 -0.187 0.000 1.088 250 K CA -0.295 55.840 56.287 -0.254 0.000 0.941 250 K CB -0.031 32.389 32.500 -0.133 0.000 1.158 250 K HN 0.517 nan 8.250 nan 0.000 0.438 251 H N 1.710 120.683 119.070 -0.161 0.000 3.004 251 H HA -0.018 4.538 4.556 0.001 0.000 0.316 251 H C -0.431 174.608 175.328 -0.481 0.000 1.014 251 H CA 0.141 55.941 56.048 -0.414 0.000 1.454 251 H CB 0.245 29.547 29.762 -0.767 0.000 1.472 251 H HN 0.406 nan 8.280 nan 0.000 0.571 252 H N 3.245 122.105 119.070 -0.349 0.000 2.718 252 H HA 0.175 4.732 4.556 0.001 0.000 0.295 252 H C -0.842 174.491 175.328 0.007 0.000 1.051 252 H CA -0.641 55.312 56.048 -0.159 0.000 1.260 252 H CB -0.115 29.517 29.762 -0.216 0.000 1.403 252 H HN 0.463 nan 8.280 nan 0.000 0.488 253 F N 2.645 122.770 119.950 0.292 0.000 2.438 253 F HA 0.081 4.609 4.527 0.001 0.000 0.356 253 F C 0.479 176.481 175.800 0.336 0.000 1.099 253 F CA -0.774 57.412 58.000 0.310 0.000 1.185 253 F CB 0.455 39.607 39.000 0.254 0.000 1.115 253 F HN 0.356 nan 8.300 nan 0.000 0.526 254 L N 5.507 126.965 121.223 0.391 0.000 2.500 254 L HA 0.206 4.546 4.340 0.001 0.000 0.272 254 L C -0.301 176.599 176.870 0.050 0.000 1.149 254 L CA 0.156 54.977 54.840 -0.033 0.000 0.897 254 L CB 0.004 42.041 42.059 -0.037 0.000 1.178 254 L HN 0.344 nan 8.230 nan 0.000 0.473 255 V N 4.510 124.421 119.914 -0.005 0.000 2.655 255 V HA 0.037 4.157 4.120 0.001 0.000 0.300 255 V C 0.227 176.319 176.094 -0.003 0.000 1.044 255 V CA -0.372 61.957 62.300 0.050 0.000 1.095 255 V CB 1.034 32.902 31.823 0.075 0.000 0.952 255 V HN 0.775 nan 8.190 nan 0.000 0.485 256 D N 4.234 124.625 120.400 -0.015 0.000 2.365 256 D HA 0.240 4.881 4.640 0.001 0.000 0.237 256 D C 0.479 176.690 176.300 -0.148 0.000 1.190 256 D CA 0.025 53.981 54.000 -0.074 0.000 0.867 256 D CB 0.737 41.482 40.800 -0.091 0.000 1.050 256 D HN 0.447 nan 8.370 nan 0.000 0.491 257 L N 3.065 124.221 121.223 -0.112 0.000 2.667 257 L HA 0.139 4.480 4.340 0.001 0.000 0.232 257 L C 1.992 178.738 176.870 -0.206 0.000 1.138 257 L CA -0.142 54.633 54.840 -0.108 0.000 0.921 257 L CB 0.026 42.145 42.059 0.101 0.000 1.180 257 L HN 0.406 nan 8.230 nan 0.000 0.487 258 Q N 0.755 120.431 119.800 -0.207 0.000 2.170 258 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 258 Q C -0.518 175.350 176.000 -0.220 0.000 0.976 258 Q CA 1.394 57.103 55.803 -0.156 0.000 0.858 258 Q CB -0.801 27.870 28.738 -0.112 0.000 0.907 258 Q HN 0.434 nan 8.270 nan 0.000 0.433 259 P HA -0.133 nan 4.420 nan 0.000 0.225 259 P C 0.069 177.219 177.300 -0.249 0.000 1.148 259 P CA 1.131 63.991 63.100 -0.400 0.000 0.779 259 P CB -0.019 31.331 31.700 -0.584 0.000 0.780 260 F N -2.421 117.525 119.950 -0.008 0.000 2.664 260 F HA 0.388 4.916 4.527 0.001 0.000 0.303 260 F C 1.491 177.289 175.800 -0.005 0.000 1.092 260 F CA -0.170 57.826 58.000 -0.007 0.000 1.305 260 F CB -0.129 38.866 39.000 -0.008 0.000 1.054 260 F HN -0.098 nan 8.300 nan 0.000 0.565 261 G N 1.380 110.232 108.800 0.085 0.000 2.160 261 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 261 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 261 G C -0.309 174.623 174.900 0.054 0.000 1.022 261 G CA -0.213 44.920 45.100 0.056 0.000 0.741 261 G HN 0.448 nan 8.290 nan 0.000 0.508 262 Q N -0.081 119.751 119.800 0.055 0.000 2.451 262 Q HA 0.575 4.915 4.340 0.001 0.000 0.281 262 Q C -0.670 175.342 176.000 0.019 0.000 1.099 262 Q CA -0.878 54.954 55.803 0.049 0.000 0.806 262 Q CB 1.914 30.701 28.738 0.083 0.000 1.419 262 Q HN 0.385 nan 8.270 nan 0.000 0.427 263 D N 0.078 120.488 120.400 0.016 0.000 2.437 263 D HA 0.263 4.904 4.640 0.001 0.000 0.259 263 D C -0.614 175.687 176.300 0.001 0.000 1.118 263 D CA -0.610 53.392 54.000 0.003 0.000 1.017 263 D CB 0.843 41.647 40.800 0.007 0.000 1.120 263 D HN 0.397 nan 8.370 nan 0.000 0.541 264 N N 0.040 118.732 118.700 -0.014 0.000 2.685 264 N HA 0.216 4.956 4.740 0.001 0.000 0.252 264 N C -2.728 172.759 175.510 -0.039 0.000 1.261 264 N CA -1.436 51.591 53.050 -0.037 0.000 0.768 264 N CB 1.319 39.763 38.487 -0.072 0.000 1.304 264 N HN 0.150 nan 8.380 nan 0.000 0.536 265 P HA 0.207 nan 4.420 nan 0.000 0.231 265 P C -0.809 176.515 177.300 0.040 0.000 1.756 265 P CA -0.005 63.106 63.100 0.019 0.000 0.990 265 P CB -0.515 31.203 31.700 0.030 0.000 1.973 266 N N 0.989 119.696 118.700 0.012 0.000 2.740 266 N HA -0.155 4.586 4.740 0.001 0.000 0.248 266 N C 0.473 176.099 175.510 0.193 0.000 1.062 266 N CA 0.928 54.047 53.050 0.115 0.000 0.704 266 N CB -1.346 37.279 38.487 0.230 0.000 0.968 266 N HN 0.543 nan 8.380 nan 0.000 0.547 267 E N -0.832 119.349 120.200 -0.032 0.000 2.354 267 E HA 0.142 4.492 4.350 0.001 0.000 0.203 267 E C 0.064 176.696 176.600 0.055 0.000 0.841 267 E CA 0.284 56.750 56.400 0.110 0.000 1.046 267 E CB 0.747 30.487 29.700 0.068 0.000 1.040 267 E HN 0.056 nan 8.360 nan 0.000 0.504 268 V N 2.596 122.366 119.914 -0.241 0.000 2.347 268 V HA 0.324 4.445 4.120 0.001 0.000 0.280 268 V C -0.893 174.999 176.094 -0.336 0.000 1.021 268 V CA -0.297 61.931 62.300 -0.120 0.000 0.847 268 V CB 0.315 32.118 31.823 -0.033 0.000 0.990 268 V HN 0.043 nan 8.190 nan 0.000 0.444 269 F N 3.334 123.388 119.950 0.173 0.000 2.577 269 F HA 0.509 5.036 4.527 0.001 0.000 0.318 269 F C -0.402 175.550 175.800 0.253 0.000 1.065 269 F CA -1.082 57.050 58.000 0.220 0.000 0.929 269 F CB 1.734 40.873 39.000 0.231 0.000 1.237 269 F HN 0.492 nan 8.300 nan 0.000 0.468 270 Y N 1.617 122.118 120.300 0.334 0.000 2.342 270 Y HA 0.714 5.264 4.550 0.001 0.000 0.338 270 Y C -0.653 175.332 175.900 0.143 0.000 0.965 270 Y CA -1.126 57.107 58.100 0.222 0.000 1.159 270 Y CB 0.957 39.556 38.460 0.233 0.000 1.157 270 Y HN 0.726 nan 8.280 nan 0.000 0.486 271 A N 6.055 128.738 122.820 -0.228 0.000 2.506 271 A HA 0.658 4.978 4.320 0.001 0.000 0.320 271 A C 0.005 177.202 177.584 -0.644 0.000 1.424 271 A CA -0.172 51.485 52.037 -0.633 0.000 1.044 271 A CB -0.738 17.949 19.000 -0.523 0.000 1.140 271 A HN 0.955 nan 8.150 nan 0.000 0.538 272 A N 2.349 124.709 122.820 -0.766 0.000 2.388 272 A HA 0.450 4.770 4.320 0.001 0.000 0.257 272 A C 0.565 178.057 177.584 -0.154 0.000 1.095 272 A CA -0.335 51.405 52.037 -0.496 0.000 0.791 272 A CB 0.231 19.153 19.000 -0.130 0.000 1.029 272 A HN 0.748 nan 8.150 nan 0.000 0.489 273 D N 0.779 121.169 120.400 -0.017 0.000 2.146 273 D HA 0.063 4.703 4.640 0.001 0.000 0.209 273 D C 0.496 176.866 176.300 0.116 0.000 0.973 273 D CA 1.287 55.299 54.000 0.020 0.000 0.860 273 D CB 0.117 40.947 40.800 0.050 0.000 1.015 273 D HN 0.628 nan 8.370 nan 0.000 0.465 274 R N 0.317 120.921 120.500 0.174 0.000 2.740 274 R HA 0.448 4.789 4.340 0.001 0.000 0.273 274 R C -2.225 174.190 176.300 0.192 0.000 0.998 274 R CA -1.261 54.985 56.100 0.242 0.000 0.900 274 R CB 2.057 32.478 30.300 0.202 0.000 1.223 274 R HN 0.043 nan 8.270 nan 0.000 0.466 275 P HA 0.254 nan 4.420 nan 0.000 0.279 275 P C -1.443 175.998 177.300 0.234 0.000 1.282 275 P CA -0.244 62.917 63.100 0.103 0.000 0.788 275 P CB 0.492 32.201 31.700 0.016 0.000 1.139 276 Y N -4.059 116.276 120.300 0.058 0.000 2.571 276 Y HA 0.642 5.193 4.550 0.001 0.000 0.341 276 Y C 0.005 175.868 175.900 -0.062 0.000 1.076 276 Y CA -1.503 56.547 58.100 -0.084 0.000 1.029 276 Y CB 0.474 38.828 38.460 -0.177 0.000 1.308 276 Y HN 0.545 nan 8.280 nan 0.000 0.461 277 G N 1.450 110.230 108.800 -0.033 0.000 2.527 277 G HA2 0.438 4.398 3.960 0.001 0.000 0.248 277 G HA3 0.438 4.398 3.960 0.001 0.000 0.248 277 G C -1.707 173.213 174.900 0.034 0.000 1.231 277 G CA -0.450 44.642 45.100 -0.014 0.000 0.838 277 G HN 0.770 nan 8.290 nan 0.000 0.570 278 L N 2.050 123.272 121.223 -0.000 0.000 2.457 278 L HA 0.577 4.917 4.340 0.001 0.000 0.266 278 L C -1.257 175.613 176.870 0.000 0.000 0.979 278 L CA -0.732 54.133 54.840 0.041 0.000 0.857 278 L CB 1.551 43.635 42.059 0.043 0.000 1.213 278 L HN 0.321 nan 8.230 nan 0.000 0.418 279 I N 4.235 124.803 120.570 -0.003 0.000 2.378 279 I HA 0.512 4.682 4.170 0.001 0.000 0.291 279 I C -0.291 175.823 176.117 -0.004 0.000 0.992 279 I CA -0.063 61.231 61.300 -0.011 0.000 1.154 279 I CB 1.730 39.717 38.000 -0.021 0.000 1.315 279 I HN 0.565 nan 8.210 nan 0.000 0.448 280 E N 5.088 125.284 120.200 -0.006 0.000 2.314 280 E HA 0.909 5.260 4.350 0.001 0.000 0.272 280 E C -1.266 175.324 176.600 -0.016 0.000 0.884 280 E CA -1.182 55.210 56.400 -0.014 0.000 0.753 280 E CB 2.684 32.371 29.700 -0.022 0.000 1.213 280 E HN 0.610 nan 8.360 nan 0.000 0.432 281 A N 1.320 124.126 122.820 -0.024 0.000 2.601 281 A HA 0.671 4.992 4.320 0.001 0.000 0.291 281 A C -1.168 176.385 177.584 -0.053 0.000 1.075 281 A CA -0.739 51.286 52.037 -0.020 0.000 0.671 281 A CB 2.018 21.037 19.000 0.032 0.000 1.277 281 A HN 0.393 nan 8.150 nan 0.000 0.417 282 T N 1.263 115.783 114.554 -0.058 0.000 2.779 282 T HA 0.588 4.939 4.350 0.001 0.000 0.280 282 T C -0.808 173.879 174.700 -0.021 0.000 0.987 282 T CA 0.016 62.061 62.100 -0.091 0.000 0.966 282 T CB 0.484 69.262 68.868 -0.150 0.000 0.933 282 T HN 0.387 nan 8.240 nan 0.000 0.442 283 I N 4.372 124.927 120.570 -0.025 0.000 2.362 283 I HA 0.365 4.535 4.170 0.001 0.000 0.289 283 I C 0.210 176.322 176.117 -0.010 0.000 0.994 283 I CA -0.369 60.915 61.300 -0.026 0.000 1.158 283 I CB 1.483 39.408 38.000 -0.123 0.000 1.315 283 I HN 0.619 nan 8.210 nan 0.000 0.451 284 Q N 5.172 124.982 119.800 0.017 0.000 2.528 284 Q HA 0.641 4.982 4.340 0.001 0.000 0.289 284 Q C -0.613 175.411 176.000 0.041 0.000 1.091 284 Q CA -1.233 54.594 55.803 0.040 0.000 0.797 284 Q CB 1.958 30.731 28.738 0.059 0.000 1.466 284 Q HN 0.481 nan 8.270 nan 0.000 0.436 285 R N 1.113 121.646 120.500 0.054 0.000 2.389 285 R HA 0.050 4.391 4.340 0.001 0.000 0.295 285 R C -0.265 176.069 176.300 0.056 0.000 1.075 285 R CA -0.114 56.017 56.100 0.051 0.000 1.005 285 R CB 0.798 31.135 30.300 0.061 0.000 0.987 285 R HN 0.786 nan 8.270 nan 0.000 0.452 286 E N 2.894 123.124 120.200 0.050 0.000 2.558 286 E HA -0.084 4.267 4.350 0.001 0.000 0.255 286 E C 0.401 177.033 176.600 0.052 0.000 0.968 286 E CA 1.270 57.701 56.400 0.051 0.000 0.939 286 E CB 0.179 29.906 29.700 0.045 0.000 0.921 286 E HN 0.903 nan 8.360 nan 0.000 0.477 287 G N 3.234 112.066 108.800 0.054 0.000 2.176 287 G HA2 -0.315 3.645 3.960 0.001 0.000 0.253 287 G HA3 -0.315 3.645 3.960 0.001 0.000 0.253 287 G C 0.171 175.110 174.900 0.065 0.000 0.979 287 G CA 0.359 45.492 45.100 0.054 0.000 0.641 287 G HN 0.874 nan 8.290 nan 0.000 0.530 288 S N -0.325 115.420 115.700 0.075 0.000 2.617 288 S HA 0.653 5.123 4.470 0.001 0.000 0.269 288 S C 0.549 175.213 174.600 0.106 0.000 1.292 288 S CA -0.026 58.231 58.200 0.095 0.000 1.010 288 S CB 1.829 65.092 63.200 0.105 0.000 0.944 288 S HN 0.732 nan 8.310 nan 0.000 0.536 289 R N 0.113 120.693 120.500 0.133 0.000 2.758 289 R HA 0.228 4.569 4.340 0.001 0.000 0.263 289 R C 0.990 177.382 176.300 0.153 0.000 1.010 289 R CA 0.694 56.881 56.100 0.145 0.000 1.114 289 R CB 0.004 30.422 30.300 0.196 0.000 0.985 289 R HN 0.887 nan 8.270 nan 0.000 0.439 290 A N 2.300 125.197 122.820 0.128 0.000 2.167 290 A HA 0.152 4.472 4.320 0.001 0.000 0.208 290 A C 0.654 178.316 177.584 0.131 0.000 1.198 290 A CA 1.050 53.153 52.037 0.109 0.000 0.863 290 A CB 0.168 19.210 19.000 0.070 0.000 0.904 290 A HN 0.871 nan 8.150 nan 0.000 0.484 291 D N -0.708 119.789 120.400 0.162 0.000 2.772 291 D HA 0.429 5.070 4.640 0.001 0.000 0.326 291 D C -0.383 176.059 176.300 0.237 0.000 1.207 291 D CA -0.513 53.600 54.000 0.189 0.000 0.777 291 D CB -0.622 40.244 40.800 0.109 0.000 1.169 291 D HN 0.544 nan 8.370 nan 0.000 0.506 292 H N 0.666 119.906 119.070 0.283 0.000 2.928 292 H HA 0.246 4.802 4.556 0.001 0.000 0.338 292 H C -1.468 173.935 175.328 0.126 0.000 1.047 292 H CA -0.519 55.634 56.048 0.175 0.000 1.435 292 H CB 1.704 31.539 29.762 0.122 0.000 1.428 292 H HN 0.099 nan 8.280 nan 0.000 0.590 293 P HA -0.190 nan 4.420 nan 0.000 0.218 293 P C 1.527 178.868 177.300 0.068 0.000 1.146 293 P CA 1.130 64.225 63.100 -0.009 0.000 0.813 293 P CB 0.082 31.713 31.700 -0.114 0.000 0.778 294 I N -2.154 118.502 120.570 0.144 0.000 2.700 294 I HA -0.164 4.007 4.170 0.001 0.000 0.261 294 I C 0.967 176.959 176.117 -0.208 0.000 1.219 294 I CA 1.140 62.370 61.300 -0.116 0.000 1.463 294 I CB -0.157 37.642 38.000 -0.335 0.000 1.092 294 I HN 0.003 nan 8.210 nan 0.000 0.452 295 W N -0.523 120.831 121.300 0.089 0.000 3.256 295 W HA 0.108 4.769 4.660 0.001 0.000 0.269 295 W C 1.949 178.483 176.519 0.024 0.000 1.310 295 W CA -0.314 57.055 57.345 0.040 0.000 1.673 295 W CB 0.058 29.546 29.460 0.047 0.000 1.115 295 W HN -0.041 nan 8.180 nan 0.000 0.686 296 S N 0.252 116.062 115.700 0.184 0.000 2.572 296 S HA 0.181 4.652 4.470 0.001 0.000 0.228 296 S C 0.825 175.458 174.600 0.057 0.000 0.963 296 S CA 0.581 58.848 58.200 0.112 0.000 0.939 296 S CB -1.276 61.974 63.200 0.084 0.000 0.804 296 S HN 0.478 nan 8.310 nan 0.000 0.480 297 N N 0.000 118.724 118.700 0.040 0.000 1.763 297 N HA 0.000 4.740 4.740 0.001 0.000 0.220 297 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 297 N CB 0.000 38.492 38.487 0.007 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667