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_E 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 0.000 174.697 174.700 -0.006 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 12 K N 1.985 122.381 120.400 -0.006 0.000 2.262 12 K HA 0.762 5.082 4.320 -0.000 0.000 0.282 12 K C -0.136 176.459 176.600 -0.008 0.000 1.066 12 K CA -0.441 55.841 56.287 -0.007 0.000 0.901 12 K CB 0.689 33.184 32.500 -0.007 0.000 1.089 12 K HN 0.819 nan 8.250 nan 0.000 0.476 13 V N 2.555 122.464 119.914 -0.009 0.000 2.546 13 V HA 0.501 4.621 4.120 -0.000 0.000 0.284 13 V C 0.049 176.136 176.094 -0.013 0.000 1.050 13 V CA -0.662 61.632 62.300 -0.010 0.000 0.981 13 V CB 1.315 33.133 31.823 -0.008 0.000 0.990 13 V HN 0.626 nan 8.190 nan 0.000 0.474 14 V N 5.203 125.107 119.914 -0.016 0.000 2.876 14 V HA 0.438 4.558 4.120 -0.000 0.000 0.312 14 V C -0.354 175.720 176.094 -0.033 0.000 1.085 14 V CA -0.764 61.523 62.300 -0.022 0.000 0.945 14 V CB 2.191 34.002 31.823 -0.020 0.000 1.017 14 V HN 0.774 nan 8.190 nan 0.000 0.428 15 L N 3.229 124.423 121.223 -0.047 0.000 2.313 15 L HA 0.696 5.036 4.340 -0.000 0.000 0.282 15 L C 0.779 177.604 176.870 -0.076 0.000 1.092 15 L CA 0.354 55.144 54.840 -0.083 0.000 0.831 15 L CB 0.550 42.532 42.059 -0.127 0.000 1.159 15 L HN 0.837 nan 8.230 nan 0.000 0.442 16 G N 3.733 112.490 108.800 -0.071 0.000 2.882 16 G HA2 0.238 4.198 3.960 -0.000 0.000 0.164 16 G HA3 0.238 4.198 3.960 -0.000 0.000 0.164 16 G C -0.653 174.215 174.900 -0.054 0.000 1.429 16 G CA -0.590 44.480 45.100 -0.050 0.000 1.059 16 G HN 0.675 nan 8.290 nan 0.000 0.581 17 Q N 0.162 119.943 119.800 -0.033 0.000 2.428 17 Q HA 0.330 4.670 4.340 -0.000 0.000 0.276 17 Q C -0.475 175.507 176.000 -0.029 0.000 1.059 17 Q CA 0.802 56.592 55.803 -0.020 0.000 0.923 17 Q CB 0.433 29.164 28.738 -0.012 0.000 1.283 17 Q HN 0.697 nan 8.270 nan 0.000 0.447 18 N N -0.551 118.150 118.700 0.002 0.000 3.171 18 N HA 0.286 5.026 4.740 -0.000 0.000 0.239 18 N C -1.992 173.572 175.510 0.090 0.000 1.275 18 N CA -0.930 52.132 53.050 0.020 0.000 0.920 18 N CB 1.203 39.650 38.487 -0.065 0.000 1.554 18 N HN 0.594 nan 8.380 nan 0.000 0.504 19 Q N -0.610 119.237 119.800 0.078 0.000 2.522 19 Q HA 0.638 4.978 4.340 -0.000 0.000 0.285 19 Q C -1.817 174.220 176.000 0.061 0.000 0.982 19 Q CA -1.099 54.736 55.803 0.053 0.000 0.805 19 Q CB 2.185 30.885 28.738 -0.064 0.000 1.457 19 Q HN 0.821 nan 8.270 nan 0.000 0.394 20 Y N -1.550 118.599 120.300 -0.252 0.000 2.624 20 Y HA 0.884 5.434 4.550 -0.000 0.000 0.334 20 Y C -0.685 175.032 175.900 -0.304 0.000 1.155 20 Y CA -0.049 57.890 58.100 -0.268 0.000 1.046 20 Y CB 1.349 39.615 38.460 -0.322 0.000 1.316 20 Y HN 1.118 nan 8.280 nan 0.000 0.457 21 G N 1.586 110.062 108.800 -0.540 0.000 2.360 21 G HA2 0.395 4.355 3.960 -0.000 0.000 0.276 21 G HA3 0.395 4.355 3.960 -0.000 0.000 0.276 21 G C -2.197 172.525 174.900 -0.297 0.000 1.256 21 G CA -1.087 43.649 45.100 -0.608 0.000 0.890 21 G HN 0.637 nan 8.290 nan 0.000 0.486 22 K N 0.269 120.513 120.400 -0.259 0.000 2.235 22 K HA 0.805 5.125 4.320 -0.000 0.000 0.266 22 K C -0.010 176.514 176.600 -0.127 0.000 0.980 22 K CA 0.201 56.400 56.287 -0.145 0.000 0.849 22 K CB 1.302 33.740 32.500 -0.104 0.000 1.098 22 K HN 1.051 nan 8.250 nan 0.000 0.445 23 A N 3.360 126.127 122.820 -0.088 0.000 2.320 23 A HA 0.440 4.760 4.320 -0.000 0.000 0.334 23 A C -0.833 176.731 177.584 -0.034 0.000 1.147 23 A CA -0.446 51.548 52.037 -0.070 0.000 0.820 23 A CB 0.177 19.138 19.000 -0.064 0.000 1.218 23 A HN 0.929 nan 8.150 nan 0.000 0.482 24 E N -0.245 119.941 120.200 -0.024 0.000 2.222 24 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 24 E C -0.816 175.799 176.600 0.024 0.000 1.415 24 E CA 0.400 56.806 56.400 0.010 0.000 0.689 24 E CB -1.569 28.145 29.700 0.024 0.000 1.107 24 E HN 0.356 nan 8.360 nan 0.000 0.350 25 V N 2.334 122.248 119.914 0.000 0.000 2.372 25 V HA 0.080 4.200 4.120 -0.000 0.000 0.261 25 V C 0.894 177.004 176.094 0.025 0.000 1.055 25 V CA -0.160 62.140 62.300 0.000 0.000 0.930 25 V CB 0.794 32.550 31.823 -0.111 0.000 1.031 25 V HN 0.217 nan 8.190 nan 0.000 0.479 26 R N 5.234 125.803 120.500 0.116 0.000 2.296 26 R HA 0.341 4.681 4.340 -0.000 0.000 0.323 26 R C -0.618 175.804 176.300 0.204 0.000 1.067 26 R CA -0.303 55.889 56.100 0.154 0.000 0.946 26 R CB 0.911 31.305 30.300 0.155 0.000 0.991 26 R HN 0.463 nan 8.270 nan 0.000 0.448 27 L N 4.153 125.458 121.223 0.138 0.000 2.362 27 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 27 L C -1.203 175.741 176.870 0.124 0.000 0.998 27 L CA -0.717 54.218 54.840 0.158 0.000 0.820 27 L CB 2.171 44.213 42.059 -0.029 0.000 1.270 27 L HN 0.199 nan 8.230 nan 0.000 0.415 28 V N 5.249 125.237 119.914 0.124 0.000 2.407 28 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 28 V C -0.370 175.727 176.094 0.005 0.000 1.018 28 V CA -0.720 61.602 62.300 0.038 0.000 0.842 28 V CB 1.876 33.694 31.823 -0.007 0.000 0.996 28 V HN 0.747 nan 8.190 nan 0.000 0.426 29 K N 4.699 125.078 120.400 -0.035 0.000 2.265 29 K HA 0.628 4.948 4.320 -0.000 0.000 0.267 29 K C -1.161 175.341 176.600 -0.163 0.000 0.994 29 K CA -0.289 55.956 56.287 -0.071 0.000 0.860 29 K CB 1.587 34.046 32.500 -0.070 0.000 1.099 29 K HN 0.391 nan 8.250 nan 0.000 0.448 30 V N 4.213 124.037 119.914 -0.151 0.000 2.394 30 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 30 V C -0.301 175.679 176.094 -0.190 0.000 1.031 30 V CA -0.681 61.510 62.300 -0.182 0.000 0.881 30 V CB 1.703 33.431 31.823 -0.160 0.000 0.982 30 V HN 0.834 nan 8.190 nan 0.000 0.451 31 T N 5.997 120.439 114.554 -0.188 0.000 2.781 31 T HA 0.377 4.727 4.350 -0.000 0.000 0.305 31 T C 0.510 175.087 174.700 -0.205 0.000 1.001 31 T CA -0.478 61.519 62.100 -0.171 0.000 0.950 31 T CB 0.124 68.910 68.868 -0.138 0.000 0.955 31 T HN 0.826 nan 8.240 nan 0.000 0.471 32 R N 1.441 121.775 120.500 -0.277 0.000 2.698 32 R HA 0.221 4.561 4.340 -0.000 0.000 0.422 32 R C 0.641 176.840 176.300 -0.169 0.000 1.073 32 R CA -0.525 55.324 56.100 -0.418 0.000 1.054 32 R CB -0.672 29.078 30.300 -0.917 0.000 1.373 32 R HN 0.368 nan 8.270 nan 0.000 0.593 33 N N 0.074 118.722 118.700 -0.087 0.000 2.396 33 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 33 N C 0.427 175.938 175.510 0.002 0.000 1.028 33 N CA 1.273 54.299 53.050 -0.040 0.000 0.893 33 N CB 0.058 38.524 38.487 -0.034 0.000 0.967 33 N HN 0.442 nan 8.380 nan 0.000 0.440 34 T N -5.101 109.472 114.554 0.033 0.000 2.940 34 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 34 T C 0.929 175.730 174.700 0.167 0.000 1.045 34 T CA -0.573 61.572 62.100 0.074 0.000 1.018 34 T CB 1.610 70.517 68.868 0.064 0.000 1.151 34 T HN 0.049 nan 8.240 nan 0.000 0.529 35 A N 0.188 123.098 122.820 0.149 0.000 2.168 35 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 35 A C 1.534 179.233 177.584 0.192 0.000 1.152 35 A CA 0.599 52.740 52.037 0.174 0.000 0.716 35 A CB -0.598 18.448 19.000 0.076 0.000 0.794 35 A HN 0.665 nan 8.150 nan 0.000 0.465 36 R N 1.433 122.050 120.500 0.195 0.000 2.593 36 R HA 0.221 4.561 4.340 -0.000 0.000 0.282 36 R C -0.673 175.813 176.300 0.311 0.000 1.300 36 R CA -0.187 56.020 56.100 0.178 0.000 1.221 36 R CB -1.066 29.299 30.300 0.108 0.000 1.157 36 R HN 0.639 nan 8.270 nan 0.000 0.555 37 H N 1.842 121.026 119.070 0.190 0.000 2.707 37 H HA 0.133 4.689 4.556 -0.000 0.000 0.359 37 H C -0.099 175.379 175.328 0.250 0.000 1.113 37 H CA -0.348 55.828 56.048 0.214 0.000 1.422 37 H CB 1.074 31.009 29.762 0.288 0.000 1.443 37 H HN 0.411 nan 8.280 nan 0.000 0.591 38 E N 2.398 122.702 120.200 0.173 0.000 2.227 38 E HA 0.349 4.699 4.350 -0.000 0.000 0.268 38 E C -0.414 176.071 176.600 -0.191 0.000 0.907 38 E CA -0.806 55.604 56.400 0.016 0.000 0.786 38 E CB 2.613 32.293 29.700 -0.033 0.000 1.191 38 E HN 0.346 nan 8.360 nan 0.000 0.411 39 I N 1.778 122.140 120.570 -0.346 0.000 2.466 39 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 39 I C -0.267 175.686 176.117 -0.273 0.000 1.026 39 I CA -0.569 60.446 61.300 -0.476 0.000 1.078 39 I CB 1.572 38.987 38.000 -0.975 0.000 1.249 39 I HN 0.328 nan 8.210 nan 0.000 0.429 40 Q N 4.029 123.697 119.800 -0.221 0.000 2.327 40 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 40 Q C -1.228 174.760 176.000 -0.020 0.000 1.022 40 Q CA -0.675 55.064 55.803 -0.107 0.000 0.773 40 Q CB 2.789 31.405 28.738 -0.204 0.000 1.251 40 Q HN 0.375 nan 8.270 nan 0.000 0.457 41 D N 3.662 124.105 120.400 0.071 0.000 2.425 41 D HA 0.504 5.144 4.640 -0.000 0.000 0.240 41 D C -1.277 175.060 176.300 0.061 0.000 1.080 41 D CA -0.235 53.875 54.000 0.184 0.000 0.836 41 D CB 0.915 42.032 40.800 0.528 0.000 1.125 41 D HN 0.449 nan 8.370 nan 0.000 0.525 42 L N 2.804 124.049 121.223 0.037 0.000 2.371 42 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 42 L C 0.044 176.908 176.870 -0.010 0.000 1.006 42 L CA -0.930 53.838 54.840 -0.120 0.000 0.818 42 L CB 2.512 44.472 42.059 -0.166 0.000 1.354 42 L HN 0.249 nan 8.230 nan 0.000 0.415 43 N N 1.186 119.825 118.700 -0.102 0.000 2.626 43 N HA 0.437 5.177 4.740 -0.000 0.000 0.242 43 N C -1.523 173.959 175.510 -0.047 0.000 1.005 43 N CA -0.345 52.721 53.050 0.026 0.000 0.905 43 N CB 1.400 39.961 38.487 0.123 0.000 1.128 43 N HN 0.258 nan 8.380 nan 0.000 0.512 44 V N 2.332 122.226 119.914 -0.033 0.000 2.439 44 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 44 V C 0.336 176.407 176.094 -0.039 0.000 1.039 44 V CA -0.285 61.996 62.300 -0.031 0.000 0.913 44 V CB 1.486 33.309 31.823 0.000 0.000 0.983 44 V HN 0.500 nan 8.190 nan 0.000 0.460 45 T N 3.317 117.844 114.554 -0.045 0.000 2.841 45 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 45 T C -0.389 174.252 174.700 -0.099 0.000 1.000 45 T CA -0.425 61.625 62.100 -0.083 0.000 0.977 45 T CB 1.557 70.366 68.868 -0.099 0.000 0.979 45 T HN 0.721 nan 8.240 nan 0.000 0.446 46 S N 3.169 118.766 115.700 -0.171 0.000 2.594 46 S HA 0.567 5.037 4.470 -0.000 0.000 0.296 46 S C -1.431 172.851 174.600 -0.530 0.000 1.124 46 S CA -0.648 57.387 58.200 -0.274 0.000 1.011 46 S CB 0.840 64.012 63.200 -0.046 0.000 1.016 46 S HN 0.670 nan 8.310 nan 0.000 0.485 47 Q N 3.539 122.848 119.800 -0.819 0.000 2.331 47 Q HA 0.530 4.870 4.340 -0.000 0.000 0.272 47 Q C -1.281 174.214 176.000 -0.842 0.000 1.062 47 Q CA -0.756 54.596 55.803 -0.752 0.000 0.806 47 Q CB 2.300 30.722 28.738 -0.527 0.000 1.312 47 Q HN 0.635 nan 8.270 nan 0.000 0.431 48 L N 1.627 122.426 121.223 -0.706 0.000 2.334 48 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 48 L C -0.185 176.719 176.870 0.056 0.000 1.036 48 L CA -0.825 53.816 54.840 -0.332 0.000 0.807 48 L CB 1.271 43.208 42.059 -0.204 0.000 1.231 48 L HN 0.402 nan 8.230 nan 0.000 0.438 49 R N 0.824 121.434 120.500 0.185 0.000 2.599 49 R HA 0.819 5.159 4.340 -0.000 0.000 0.295 49 R C -0.217 176.259 176.300 0.294 0.000 0.963 49 R CA -0.481 55.797 56.100 0.297 0.000 0.883 49 R CB 2.241 32.590 30.300 0.083 0.000 1.171 49 R HN 0.898 nan 8.270 nan 0.000 0.450 50 G N 0.915 109.826 108.800 0.185 0.000 2.392 50 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.260 50 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.260 50 G C -1.748 172.920 174.900 -0.387 0.000 1.226 50 G CA -0.721 44.273 45.100 -0.177 0.000 0.913 50 G HN 0.514 nan 8.290 nan 0.000 0.483 51 D N 0.145 120.288 120.400 -0.427 0.000 2.468 51 D HA 0.538 5.178 4.640 -0.000 0.000 0.218 51 D C -0.186 175.880 176.300 -0.391 0.000 1.155 51 D CA -0.375 53.481 54.000 -0.240 0.000 0.924 51 D CB -0.325 40.481 40.800 0.010 0.000 1.029 51 D HN 0.198 nan 8.370 nan 0.000 0.515 52 F N 1.919 121.947 119.950 0.131 0.000 2.735 52 F HA 0.208 4.735 4.527 -0.000 0.000 0.304 52 F C 1.791 177.639 175.800 0.081 0.000 1.119 52 F CA -0.625 57.430 58.000 0.092 0.000 1.280 52 F CB 0.514 39.599 39.000 0.142 0.000 0.994 52 F HN 0.262 nan 8.300 nan 0.000 0.520 53 E N 1.993 122.244 120.200 0.084 0.000 2.021 53 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 53 E C 2.353 178.969 176.600 0.027 0.000 1.015 53 E CA 2.102 58.519 56.400 0.028 0.000 0.824 53 E CB -0.241 29.442 29.700 -0.029 0.000 0.762 53 E HN 0.301 nan 8.360 nan 0.000 0.454 54 A N 0.529 123.307 122.820 -0.070 0.000 1.978 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 54 A C 2.407 179.944 177.584 -0.079 0.000 1.170 54 A CA 2.263 54.237 52.037 -0.105 0.000 0.636 54 A CB -1.022 17.849 19.000 -0.215 0.000 0.810 54 A HN 0.415 nan 8.150 nan 0.000 0.448 55 A N -0.813 121.975 122.820 -0.053 0.000 1.902 55 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 55 A C 1.976 179.479 177.584 -0.135 0.000 1.181 55 A CA 1.997 53.969 52.037 -0.108 0.000 0.623 55 A CB -0.741 18.187 19.000 -0.119 0.000 0.818 55 A HN 0.669 nan 8.150 nan 0.000 0.443 56 H N -0.616 118.411 119.070 -0.072 0.000 2.355 56 H HA -0.022 4.534 4.556 -0.000 0.000 0.303 56 H C 2.630 177.925 175.328 -0.056 0.000 1.061 56 H CA 2.072 58.082 56.048 -0.062 0.000 1.368 56 H CB -0.346 29.393 29.762 -0.038 0.000 1.412 56 H HN 0.633 nan 8.280 nan 0.000 0.523 57 T N -2.490 112.113 114.554 0.081 0.000 2.985 57 T HA 0.128 4.478 4.350 -0.000 0.000 0.266 57 T C 1.825 176.517 174.700 -0.014 0.000 1.076 57 T CA 0.926 63.039 62.100 0.021 0.000 1.135 57 T CB -0.003 68.868 68.868 0.004 0.000 0.890 57 T HN 0.316 nan 8.240 nan 0.000 0.480 58 A N -0.189 122.610 122.820 -0.034 0.000 2.498 58 A HA 0.700 5.020 4.320 -0.000 0.000 0.238 58 A C 1.701 179.247 177.584 -0.063 0.000 1.225 58 A CA 0.473 52.481 52.037 -0.049 0.000 0.978 58 A CB -0.078 18.888 19.000 -0.056 0.000 1.142 58 A HN 1.362 nan 8.150 nan 0.000 0.552 59 G N 0.470 109.222 108.800 -0.080 0.000 2.137 59 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.237 59 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.237 59 G C -0.262 174.576 174.900 -0.103 0.000 1.002 59 G CA 0.359 45.400 45.100 -0.098 0.000 0.702 59 G HN 0.687 nan 8.290 nan 0.000 0.515 60 D N 0.133 120.465 120.400 -0.114 0.000 2.347 60 D HA 0.381 5.021 4.640 -0.000 0.000 0.235 60 D C 1.068 177.277 176.300 -0.151 0.000 1.149 60 D CA -0.667 53.257 54.000 -0.127 0.000 0.850 60 D CB 0.181 40.893 40.800 -0.147 0.000 1.061 60 D HN 0.062 nan 8.370 nan 0.000 0.487 61 N N 3.210 121.836 118.700 -0.123 0.000 2.322 61 N HA 0.071 4.811 4.740 -0.000 0.000 0.216 61 N C 1.089 176.546 175.510 -0.088 0.000 1.144 61 N CA 0.029 53.011 53.050 -0.114 0.000 0.830 61 N CB 0.809 39.240 38.487 -0.093 0.000 1.034 61 N HN 0.503 nan 8.380 nan 0.000 0.484 62 A N 0.078 122.825 122.820 -0.122 0.000 2.019 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 62 A C 1.314 178.786 177.584 -0.187 0.000 1.164 62 A CA 1.343 53.320 52.037 -0.101 0.000 0.644 62 A CB -0.355 18.582 19.000 -0.105 0.000 0.805 62 A HN 0.248 nan 8.150 nan 0.000 0.449 63 H N -1.530 117.211 119.070 -0.548 0.000 2.551 63 H HA 0.253 4.809 4.556 -0.000 0.000 0.271 63 H C 0.030 175.394 175.328 0.060 0.000 0.984 63 H CA -0.221 55.282 56.048 -0.908 0.000 1.164 63 H CB 0.009 29.190 29.762 -0.969 0.000 1.437 63 H HN 0.157 nan 8.280 nan 0.000 0.550 64 V N 2.384 122.371 119.914 0.122 0.000 2.276 64 V HA 0.034 4.154 4.120 -0.000 0.000 0.249 64 V C 0.321 176.518 176.094 0.171 0.000 1.160 64 V CA -0.458 61.874 62.300 0.054 0.000 1.042 64 V CB 0.099 31.810 31.823 -0.187 0.000 1.224 64 V HN -0.012 nan 8.190 nan 0.000 0.496 65 V N 5.347 125.442 119.914 0.301 0.000 2.420 65 V HA 0.161 4.281 4.120 -0.000 0.000 0.274 65 V C 1.304 177.502 176.094 0.173 0.000 1.003 65 V CA 0.086 62.469 62.300 0.140 0.000 1.092 65 V CB 0.159 31.904 31.823 -0.129 0.000 1.002 65 V HN 0.945 nan 8.190 nan 0.000 0.473 66 A N 4.811 127.711 122.820 0.134 0.000 2.616 66 A HA 0.071 4.391 4.320 -0.000 0.000 0.234 66 A C 1.797 179.421 177.584 0.066 0.000 1.024 66 A CA 0.747 52.847 52.037 0.107 0.000 0.758 66 A CB 0.002 19.051 19.000 0.081 0.000 0.939 66 A HN 1.163 nan 8.150 nan 0.000 0.510 67 T N -0.314 114.271 114.554 0.052 0.000 2.833 67 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 67 T C 1.274 175.966 174.700 -0.014 0.000 1.054 67 T CA 1.928 64.005 62.100 -0.039 0.000 1.135 67 T CB -0.408 68.441 68.868 -0.031 0.000 0.869 67 T HN 0.723 nan 8.240 nan 0.000 0.466 68 D N 1.076 121.491 120.400 0.025 0.000 2.144 68 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 68 D C 2.167 178.506 176.300 0.065 0.000 0.984 68 D CA 1.513 55.539 54.000 0.044 0.000 0.834 68 D CB -0.455 40.373 40.800 0.048 0.000 0.955 68 D HN 0.424 nan 8.370 nan 0.000 0.465 69 T N -0.271 114.330 114.554 0.078 0.000 2.821 69 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 69 T C 1.845 176.632 174.700 0.145 0.000 1.046 69 T CA 0.954 63.126 62.100 0.120 0.000 1.139 69 T CB -0.173 68.792 68.868 0.161 0.000 0.871 69 T HN 0.292 nan 8.240 nan 0.000 0.454 70 Q N 0.666 120.522 119.800 0.093 0.000 2.124 70 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 70 Q C 2.380 178.413 176.000 0.054 0.000 0.977 70 Q CA 1.088 56.948 55.803 0.096 0.000 0.850 70 Q CB -0.144 28.451 28.738 -0.240 0.000 0.901 70 Q HN 0.446 nan 8.270 nan 0.000 0.429 71 K N 0.922 121.334 120.400 0.020 0.000 1.985 71 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 71 K C 1.657 178.303 176.600 0.075 0.000 1.047 71 K CA 1.467 57.768 56.287 0.023 0.000 0.932 71 K CB 0.006 32.554 32.500 0.079 0.000 0.716 71 K HN 0.121 nan 8.250 nan 0.000 0.439 72 N N 0.386 119.161 118.700 0.125 0.000 2.205 72 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 72 N C 1.649 177.192 175.510 0.055 0.000 1.015 72 N CA 1.743 54.884 53.050 0.152 0.000 0.862 72 N CB -0.660 37.892 38.487 0.108 0.000 0.986 72 N HN 0.305 nan 8.380 nan 0.000 0.429 73 T N 0.780 115.298 114.554 -0.061 0.000 2.821 73 T HA -0.025 4.324 4.350 -0.000 0.000 0.267 73 T C 2.192 176.627 174.700 -0.442 0.000 1.046 73 T CA 0.650 62.529 62.100 -0.369 0.000 1.139 73 T CB -0.235 68.362 68.868 -0.452 0.000 0.871 73 T HN -0.021 nan 8.240 nan 0.000 0.454 74 V N 0.493 120.262 119.914 -0.242 0.000 2.255 74 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 74 V C 2.161 178.256 176.094 0.001 0.000 1.051 74 V CA 1.685 63.883 62.300 -0.171 0.000 1.018 74 V CB -0.814 30.860 31.823 -0.249 0.000 0.641 74 V HN 0.451 nan 8.190 nan 0.000 0.445 75 Y N 0.684 121.039 120.300 0.091 0.000 2.181 75 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 75 Y C 2.531 178.505 175.900 0.123 0.000 1.146 75 Y CA 1.211 59.373 58.100 0.103 0.000 1.164 75 Y CB -1.190 37.306 38.460 0.059 0.000 0.982 75 Y HN 0.184 nan 8.280 nan 0.000 0.515 76 A N -0.157 122.806 122.820 0.238 0.000 1.877 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 76 A C 2.200 179.987 177.584 0.338 0.000 1.186 76 A CA 1.560 53.728 52.037 0.218 0.000 0.620 76 A CB -1.395 17.690 19.000 0.142 0.000 0.822 76 A HN 0.512 nan 8.150 nan 0.000 0.443 77 F N -0.091 119.885 119.950 0.044 0.000 2.216 77 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 77 F C 2.777 178.727 175.800 0.250 0.000 1.085 77 F CA 0.282 58.317 58.000 0.059 0.000 1.326 77 F CB -0.043 38.903 39.000 -0.089 0.000 1.027 77 F HN 0.330 nan 8.300 nan 0.000 0.497 78 A N 0.335 123.457 122.820 0.503 0.000 2.070 78 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 78 A C 1.967 179.714 177.584 0.272 0.000 1.159 78 A CA 1.476 53.745 52.037 0.386 0.000 0.656 78 A CB -0.635 18.510 19.000 0.241 0.000 0.800 78 A HN 0.277 nan 8.150 nan 0.000 0.453 79 R N 0.961 121.592 120.500 0.219 0.000 2.105 79 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 79 R C 0.952 177.306 176.300 0.089 0.000 1.135 79 R CA 2.106 58.282 56.100 0.127 0.000 0.967 79 R CB -0.553 29.813 30.300 0.109 0.000 0.861 79 R HN 0.499 nan 8.270 nan 0.000 0.442 80 D N -0.258 120.206 120.400 0.107 0.000 2.347 80 D HA 0.108 4.748 4.640 -0.000 0.000 0.215 80 D C 0.816 177.157 176.300 0.069 0.000 0.976 80 D CA 1.256 55.288 54.000 0.055 0.000 0.884 80 D CB -0.045 40.759 40.800 0.007 0.000 0.915 80 D HN 0.460 nan 8.370 nan 0.000 0.526 81 G N 1.056 109.938 108.800 0.138 0.000 2.795 81 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.664 81 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.664 81 G C -0.679 174.368 174.900 0.246 0.000 1.381 81 G CA -0.450 44.680 45.100 0.051 0.000 0.853 81 G HN 0.249 nan 8.290 nan 0.000 0.545 82 F N -3.478 116.455 119.950 -0.028 0.000 2.672 82 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 82 F C 0.685 176.478 175.800 -0.012 0.000 1.113 82 F CA -0.325 57.681 58.000 0.011 0.000 0.996 82 F CB 0.717 39.758 39.000 0.068 0.000 1.286 82 F HN 1.313 nan 8.300 nan 0.000 0.441 83 A N 0.950 123.840 122.820 0.117 0.000 1.897 83 A HA 0.358 4.678 4.320 -0.000 0.000 0.215 83 A C 0.936 178.580 177.584 0.100 0.000 1.181 83 A CA 1.796 53.864 52.037 0.051 0.000 0.620 83 A CB -0.680 18.368 19.000 0.080 0.000 0.821 83 A HN 1.157 nan 8.150 nan 0.000 0.443 84 T N -6.188 108.493 114.554 0.212 0.000 2.883 84 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 84 T C 0.660 175.497 174.700 0.229 0.000 1.117 84 T CA 0.222 62.440 62.100 0.196 0.000 1.006 84 T CB 1.180 70.149 68.868 0.167 0.000 1.191 84 T HN -0.020 nan 8.240 nan 0.000 0.508 85 T N 1.025 115.643 114.554 0.108 0.000 2.652 85 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 85 T C 1.650 176.299 174.700 -0.085 0.000 1.039 85 T CA 2.036 64.140 62.100 0.007 0.000 1.153 85 T CB -0.487 68.335 68.868 -0.077 0.000 0.863 85 T HN 0.792 nan 8.240 nan 0.000 0.428 86 E N 0.891 120.933 120.200 -0.263 0.000 2.118 86 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 86 E C 2.235 178.610 176.600 -0.374 0.000 0.992 86 E CA 1.089 57.186 56.400 -0.505 0.000 0.804 86 E CB -0.167 28.730 29.700 -1.339 0.000 0.741 86 E HN 0.504 nan 8.360 nan 0.000 0.458 87 E N -0.529 119.534 120.200 -0.228 0.000 2.077 87 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 87 E C 1.548 178.140 176.600 -0.015 0.000 0.989 87 E CA 0.872 57.241 56.400 -0.052 0.000 0.800 87 E CB -0.154 29.601 29.700 0.092 0.000 0.746 87 E HN 0.226 nan 8.360 nan 0.000 0.452 88 F N 0.546 120.389 119.950 -0.179 0.000 2.146 88 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 88 F C 1.667 177.313 175.800 -0.257 0.000 1.096 88 F CA 1.247 59.068 58.000 -0.299 0.000 1.275 88 F CB -0.167 38.413 39.000 -0.700 0.000 1.008 88 F HN -0.007 nan 8.300 nan 0.000 0.480 89 L N -0.581 120.494 121.223 -0.246 0.000 2.056 89 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 89 L C 2.532 179.189 176.870 -0.355 0.000 1.078 89 L CA 1.016 55.678 54.840 -0.297 0.000 0.749 89 L CB -0.843 41.142 42.059 -0.122 0.000 0.901 89 L HN 0.195 nan 8.230 nan 0.000 0.433 90 L N -0.300 120.766 121.223 -0.261 0.000 2.012 90 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 90 L C 2.918 179.619 176.870 -0.282 0.000 1.073 90 L CA 1.410 56.111 54.840 -0.231 0.000 0.748 90 L CB -0.459 41.517 42.059 -0.138 0.000 0.891 90 L HN 0.269 nan 8.230 nan 0.000 0.431 91 R N 0.259 120.597 120.500 -0.270 0.000 2.081 91 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 91 R C 2.298 178.462 176.300 -0.227 0.000 1.131 91 R CA 1.405 57.360 56.100 -0.242 0.000 0.960 91 R CB -0.197 29.958 30.300 -0.242 0.000 0.856 91 R HN 0.331 nan 8.270 nan 0.000 0.436 92 L N -0.544 120.438 121.223 -0.402 0.000 2.056 92 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 92 L C 2.609 179.074 176.870 -0.676 0.000 1.078 92 L CA 1.326 55.897 54.840 -0.450 0.000 0.749 92 L CB -0.767 40.944 42.059 -0.580 0.000 0.901 92 L HN 0.429 nan 8.230 nan 0.000 0.433 93 G N 0.260 108.356 108.800 -1.173 0.000 2.446 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 93 G C 1.688 176.235 174.900 -0.587 0.000 1.168 93 G CA 0.707 44.850 45.100 -1.595 0.000 0.771 93 G HN 0.304 nan 8.290 nan 0.000 0.551 94 K N -0.522 119.673 120.400 -0.340 0.000 2.057 94 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 94 K C 2.216 178.742 176.600 -0.122 0.000 1.050 94 K CA 1.240 57.427 56.287 -0.167 0.000 0.935 94 K CB -0.294 32.126 32.500 -0.134 0.000 0.715 94 K HN 0.506 nan 8.250 nan 0.000 0.439 95 H N 0.384 119.329 119.070 -0.208 0.000 2.267 95 H HA -0.159 4.397 4.556 -0.000 0.000 0.297 95 H C 1.700 176.913 175.328 -0.191 0.000 1.080 95 H CA 2.079 58.000 56.048 -0.212 0.000 1.278 95 H CB -0.278 29.351 29.762 -0.222 0.000 1.365 95 H HN 0.075 nan 8.280 nan 0.000 0.489 96 F N 0.610 120.484 119.950 -0.126 0.000 2.134 96 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 96 F C 2.981 178.823 175.800 0.070 0.000 1.097 96 F CA 1.796 59.812 58.000 0.027 0.000 1.264 96 F CB -1.111 38.025 39.000 0.226 0.000 1.001 96 F HN 0.425 nan 8.300 nan 0.000 0.479 97 T N -1.898 112.779 114.554 0.206 0.000 2.674 97 T HA -0.199 4.151 4.350 -0.000 0.000 0.265 97 T C 1.748 176.444 174.700 -0.006 0.000 1.039 97 T CA 1.662 63.838 62.100 0.127 0.000 1.150 97 T CB -0.677 68.258 68.868 0.112 0.000 0.864 97 T HN 0.327 nan 8.240 nan 0.000 0.427 98 E N 1.201 121.353 120.200 -0.080 0.000 2.107 98 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 98 E C 2.471 178.917 176.600 -0.257 0.000 0.982 98 E CA 0.655 56.969 56.400 -0.144 0.000 0.809 98 E CB -0.489 29.130 29.700 -0.136 0.000 0.756 98 E HN 0.674 nan 8.360 nan 0.000 0.459 99 G N 0.045 108.614 108.800 -0.385 0.000 2.625 99 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 99 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 99 G C -0.004 174.223 174.900 -1.121 0.000 1.132 99 G CA 0.281 44.943 45.100 -0.730 0.000 0.782 99 G HN 0.018 nan 8.290 nan 0.000 0.538 100 F N -0.803 118.902 119.950 -0.408 0.000 2.588 100 F HA 0.322 4.849 4.527 -0.000 0.000 0.318 100 F C 0.110 175.522 175.800 -0.646 0.000 1.155 100 F CA -1.195 56.380 58.000 -0.709 0.000 0.967 100 F CB 1.797 40.228 39.000 -0.949 0.000 1.236 100 F HN -0.161 nan 8.300 nan 0.000 0.455 101 D N 1.546 121.672 120.400 -0.457 0.000 2.224 101 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 101 D C 1.641 177.862 176.300 -0.132 0.000 0.965 101 D CA 1.340 55.215 54.000 -0.208 0.000 0.852 101 D CB -0.016 40.747 40.800 -0.061 0.000 0.947 101 D HN 0.748 nan 8.370 nan 0.000 0.494 102 W N 0.876 122.124 121.300 -0.086 0.000 3.345 102 W HA 0.297 4.957 4.660 -0.000 0.000 0.282 102 W C -0.212 176.200 176.519 -0.178 0.000 1.302 102 W CA -0.387 56.844 57.345 -0.189 0.000 1.724 102 W CB -0.436 28.752 29.460 -0.454 0.000 1.104 102 W HN -0.368 nan 8.180 nan 0.000 0.694 103 V N 3.042 122.803 119.914 -0.255 0.000 2.311 103 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 103 V C 1.125 177.224 176.094 0.008 0.000 1.022 103 V CA 0.202 62.463 62.300 -0.064 0.000 0.830 103 V CB 0.810 32.624 31.823 -0.015 0.000 1.012 103 V HN 0.293 nan 8.190 nan 0.000 0.452 104 T N 0.487 115.064 114.554 0.038 0.000 3.060 104 T HA 0.510 4.860 4.350 -0.000 0.000 0.249 104 T C 0.808 175.563 174.700 0.093 0.000 1.079 104 T CA 0.521 62.651 62.100 0.049 0.000 1.013 104 T CB 0.623 69.509 68.868 0.030 0.000 0.975 104 T HN 0.980 nan 8.240 nan 0.000 0.518 105 G N -1.083 107.800 108.800 0.140 0.000 2.364 105 G HA2 0.584 4.544 3.960 -0.000 0.000 0.286 105 G HA3 0.584 4.544 3.960 -0.000 0.000 0.286 105 G C -0.631 174.359 174.900 0.150 0.000 1.241 105 G CA -0.119 45.095 45.100 0.190 0.000 0.887 105 G HN 0.888 nan 8.290 nan 0.000 0.484 106 G N -1.304 107.470 108.800 -0.043 0.000 2.323 106 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 106 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 106 G C -1.741 172.669 174.900 -0.816 0.000 1.278 106 G CA -0.029 44.687 45.100 -0.640 0.000 0.860 106 G HN 0.899 nan 8.290 nan 0.000 0.504 107 R N -0.111 119.644 120.500 -1.241 0.000 2.510 107 R HA 0.446 4.786 4.340 -0.000 0.000 0.294 107 R C -1.750 174.034 176.300 -0.860 0.000 1.056 107 R CA -0.755 54.912 56.100 -0.722 0.000 0.918 107 R CB 1.052 31.104 30.300 -0.414 0.000 1.187 107 R HN 0.530 nan 8.270 nan 0.000 0.437 108 W N 4.056 125.285 121.300 -0.118 0.000 2.475 108 W HA 0.639 5.299 4.660 -0.000 0.000 0.320 108 W C -0.611 175.829 176.519 -0.132 0.000 1.022 108 W CA -0.803 56.462 57.345 -0.133 0.000 1.240 108 W CB 2.070 31.454 29.460 -0.128 0.000 1.328 108 W HN 0.612 nan 8.180 nan 0.000 0.439 109 A N 2.249 125.079 122.820 0.016 0.000 2.430 109 A HA 1.038 5.358 4.320 -0.000 0.000 0.300 109 A C -1.216 176.339 177.584 -0.048 0.000 1.124 109 A CA -0.599 51.416 52.037 -0.037 0.000 0.766 109 A CB 1.936 20.890 19.000 -0.078 0.000 1.328 109 A HN 0.743 nan 8.150 nan 0.000 0.424 110 A N 0.092 122.860 122.820 -0.087 0.000 2.612 110 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 110 A C -1.295 176.169 177.584 -0.199 0.000 1.075 110 A CA -0.482 51.480 52.037 -0.125 0.000 0.680 110 A CB 1.127 20.061 19.000 -0.109 0.000 1.279 110 A HN 0.791 nan 8.150 nan 0.000 0.411 111 Q N 0.416 120.033 119.800 -0.304 0.000 2.342 111 Q HA 0.567 4.907 4.340 -0.000 0.000 0.267 111 Q C -0.946 174.586 176.000 -0.781 0.000 1.038 111 Q CA -0.496 55.015 55.803 -0.486 0.000 0.832 111 Q CB 2.502 30.948 28.738 -0.486 0.000 1.323 111 Q HN 0.686 nan 8.270 nan 0.000 0.448 112 Q N 2.531 121.856 119.800 -0.793 0.000 2.331 112 Q HA 0.427 4.767 4.340 -0.000 0.000 0.267 112 Q C -1.582 173.806 176.000 -1.020 0.000 1.006 112 Q CA -0.446 54.865 55.803 -0.821 0.000 0.818 112 Q CB 0.992 29.365 28.738 -0.609 0.000 1.276 112 Q HN 0.530 nan 8.270 nan 0.000 0.450 113 F N 3.185 122.892 119.950 -0.404 0.000 2.420 113 F HA 0.440 4.967 4.527 -0.000 0.000 0.342 113 F C -0.275 175.263 175.800 -0.436 0.000 1.113 113 F CA -0.840 56.922 58.000 -0.398 0.000 1.059 113 F CB 0.890 39.783 39.000 -0.180 0.000 1.128 113 F HN 0.438 nan 8.300 nan 0.000 0.475 114 F N 1.116 121.103 119.950 0.063 0.000 2.375 114 F HA 0.390 4.917 4.527 -0.000 0.000 0.333 114 F C -0.598 175.104 175.800 -0.163 0.000 1.104 114 F CA -0.657 57.363 58.000 0.034 0.000 1.149 114 F CB 0.891 39.918 39.000 0.046 0.000 1.190 114 F HN 0.370 nan 8.300 nan 0.000 0.533 115 W N 1.557 123.015 121.300 0.263 0.000 2.915 115 W HA 0.409 5.069 4.660 -0.000 0.000 0.337 115 W C -1.199 175.453 176.519 0.221 0.000 1.102 115 W CA -0.632 56.819 57.345 0.177 0.000 1.224 115 W CB 1.456 30.930 29.460 0.024 0.000 1.416 115 W HN 0.268 nan 8.180 nan 0.000 0.503 116 D N 1.917 122.591 120.400 0.457 0.000 2.362 116 D HA 0.353 4.993 4.640 -0.000 0.000 0.247 116 D C -0.100 176.451 176.300 0.418 0.000 1.050 116 D CA -0.910 53.302 54.000 0.353 0.000 0.839 116 D CB 1.679 42.601 40.800 0.203 0.000 1.283 116 D HN 0.148 nan 8.370 nan 0.000 0.477 117 R N 0.931 121.632 120.500 0.335 0.000 2.643 117 R HA 0.277 4.617 4.340 -0.000 0.000 0.270 117 R C 0.292 176.630 176.300 0.064 0.000 1.061 117 R CA -0.141 56.040 56.100 0.135 0.000 1.107 117 R CB 0.767 31.089 30.300 0.037 0.000 0.999 117 R HN 0.357 nan 8.270 nan 0.000 0.460 118 I N 3.786 124.340 120.570 -0.028 0.000 2.308 118 I HA -0.024 4.146 4.170 -0.000 0.000 0.293 118 I C -0.135 175.981 176.117 -0.003 0.000 1.078 118 I CA 0.039 61.336 61.300 -0.005 0.000 1.292 118 I CB 0.230 38.202 38.000 -0.047 0.000 1.423 118 I HN 0.722 nan 8.210 nan 0.000 0.493 119 N N 4.479 123.186 118.700 0.012 0.000 2.738 119 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 119 N C 0.275 175.778 175.510 -0.011 0.000 1.047 119 N CA 1.110 54.163 53.050 0.004 0.000 0.707 119 N CB -1.058 37.430 38.487 0.002 0.000 0.937 119 N HN 0.786 nan 8.380 nan 0.000 0.545 120 D N -1.955 118.441 120.400 -0.006 0.000 2.983 120 D HA -0.291 4.349 4.640 -0.000 0.000 0.225 120 D C -0.244 176.014 176.300 -0.071 0.000 1.174 120 D CA 1.183 55.169 54.000 -0.023 0.000 0.831 120 D CB -0.902 39.884 40.800 -0.023 0.000 1.104 120 D HN 0.691 nan 8.370 nan 0.000 0.421 121 H N 0.420 119.367 119.070 -0.205 0.000 2.897 121 H HA 0.040 4.596 4.556 -0.000 0.000 0.347 121 H C 0.977 176.073 175.328 -0.386 0.000 1.068 121 H CA 0.876 56.738 56.048 -0.310 0.000 1.426 121 H CB 0.938 30.467 29.762 -0.388 0.000 1.410 121 H HN 0.060 nan 8.280 nan 0.000 0.597 122 D N 1.386 121.595 120.400 -0.317 0.000 2.144 122 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 122 D C 1.107 177.363 176.300 -0.073 0.000 0.984 122 D CA 1.597 55.507 54.000 -0.151 0.000 0.834 122 D CB 0.045 40.741 40.800 -0.174 0.000 0.955 122 D HN 0.766 nan 8.370 nan 0.000 0.465 123 H N -2.606 116.472 119.070 0.013 0.000 2.885 123 H HA 0.690 5.246 4.556 -0.000 0.000 0.237 123 H C -0.900 174.119 175.328 -0.516 0.000 1.229 123 H CA -0.492 55.403 56.048 -0.255 0.000 0.947 123 H CB -0.131 29.435 29.762 -0.327 0.000 2.223 123 H HN -0.049 nan 8.280 nan 0.000 0.628 124 A N 1.312 123.478 122.820 -1.090 0.000 2.359 124 A HA 0.643 4.963 4.320 -0.000 0.000 0.303 124 A C -1.669 175.404 177.584 -0.853 0.000 1.066 124 A CA -0.489 51.045 52.037 -0.839 0.000 0.730 124 A CB 1.252 19.627 19.000 -1.040 0.000 1.211 124 A HN 0.217 nan 8.150 nan 0.000 0.439 125 F N 0.519 120.481 119.950 0.021 0.000 2.650 125 F HA 0.774 5.301 4.527 -0.000 0.000 0.320 125 F C 0.516 176.520 175.800 0.340 0.000 1.091 125 F CA -0.644 57.472 58.000 0.193 0.000 0.962 125 F CB 2.231 41.387 39.000 0.260 0.000 1.363 125 F HN 0.585 nan 8.300 nan 0.000 0.482 126 S N 0.714 116.768 115.700 0.589 0.000 2.536 126 S HA 0.603 5.073 4.470 -0.000 0.000 0.287 126 S C -0.996 173.713 174.600 0.181 0.000 1.101 126 S CA -1.039 57.383 58.200 0.369 0.000 0.950 126 S CB 2.158 65.462 63.200 0.174 0.000 1.056 126 S HN 0.640 nan 8.310 nan 0.000 0.481 127 R N 1.800 122.110 120.500 -0.317 0.000 2.491 127 R HA 0.208 4.548 4.340 -0.000 0.000 0.283 127 R C -0.551 175.549 176.300 -0.333 0.000 1.072 127 R CA -0.163 55.438 56.100 -0.832 0.000 1.048 127 R CB 0.331 29.953 30.300 -1.130 0.000 0.983 127 R HN 0.804 nan 8.270 nan 0.000 0.450 128 N N 2.869 121.425 118.700 -0.239 0.000 2.439 128 N HA 0.071 4.811 4.740 -0.000 0.000 0.249 128 N C -0.390 175.097 175.510 -0.039 0.000 1.003 128 N CA -0.033 52.987 53.050 -0.050 0.000 0.942 128 N CB 0.803 39.333 38.487 0.072 0.000 1.115 128 N HN 0.423 nan 8.380 nan 0.000 0.505 129 K N 1.340 121.711 120.400 -0.049 0.000 2.358 129 K HA 0.171 4.491 4.320 -0.000 0.000 0.197 129 K C 0.832 177.445 176.600 0.022 0.000 1.025 129 K CA -0.046 56.222 56.287 -0.032 0.000 1.104 129 K CB 0.456 32.908 32.500 -0.080 0.000 0.855 129 K HN 0.366 nan 8.250 nan 0.000 0.531 130 S N 1.662 117.385 115.700 0.039 0.000 2.507 130 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 130 S C 0.348 174.991 174.600 0.071 0.000 0.988 130 S CA 0.873 59.096 58.200 0.037 0.000 0.944 130 S CB -0.316 62.898 63.200 0.023 0.000 0.762 130 S HN 0.531 nan 8.310 nan 0.000 0.526 131 E N -1.309 118.978 120.200 0.145 0.000 2.396 131 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 131 E C -1.966 174.803 176.600 0.281 0.000 1.065 131 E CA -0.929 55.589 56.400 0.196 0.000 0.831 131 E CB 1.199 31.035 29.700 0.227 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.251 121.306 119.914 0.235 0.000 2.577 132 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 132 V C -0.300 175.874 176.094 0.133 0.000 1.042 132 V CA -0.794 61.595 62.300 0.149 0.000 0.872 132 V CB 1.708 33.607 31.823 0.127 0.000 0.998 132 V HN 0.691 nan 8.190 nan 0.000 0.423 133 R N 2.675 123.165 120.500 -0.016 0.000 2.349 133 R HA 0.690 5.030 4.340 -0.000 0.000 0.299 133 R C -0.131 176.080 176.300 -0.148 0.000 1.027 133 R CA -0.053 56.042 56.100 -0.007 0.000 0.958 133 R CB 1.370 31.507 30.300 -0.272 0.000 1.047 133 R HN 0.920 nan 8.270 nan 0.000 0.468 134 T N 0.229 114.736 114.554 -0.078 0.000 2.916 134 T HA 0.841 5.191 4.350 -0.000 0.000 0.292 134 T C -0.941 173.668 174.700 -0.151 0.000 1.055 134 T CA -0.857 61.160 62.100 -0.138 0.000 1.009 134 T CB 2.021 70.822 68.868 -0.112 0.000 1.118 134 T HN 0.670 nan 8.240 nan 0.000 0.497 135 A N 1.080 123.810 122.820 -0.151 0.000 2.540 135 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 135 A C -1.344 176.166 177.584 -0.124 0.000 1.056 135 A CA -0.755 51.196 52.037 -0.143 0.000 0.700 135 A CB 1.650 20.572 19.000 -0.130 0.000 1.280 135 A HN 1.041 nan 8.150 nan 0.000 0.398 136 V N 2.325 122.161 119.914 -0.130 0.000 2.638 136 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 136 V C -1.046 175.003 176.094 -0.074 0.000 1.052 136 V CA -0.521 61.717 62.300 -0.103 0.000 0.885 136 V CB 1.634 33.370 31.823 -0.145 0.000 0.999 136 V HN 1.029 nan 8.190 nan 0.000 0.424 137 L N 3.668 124.899 121.223 0.014 0.000 2.362 137 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 137 L C -0.580 176.380 176.870 0.150 0.000 0.998 137 L CA -0.010 54.879 54.840 0.082 0.000 0.820 137 L CB 1.744 43.882 42.059 0.131 0.000 1.270 137 L HN 0.838 nan 8.230 nan 0.000 0.415 138 E N 4.708 124.967 120.200 0.099 0.000 2.234 138 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 138 E C -1.584 175.111 176.600 0.158 0.000 0.877 138 E CA -0.547 55.909 56.400 0.094 0.000 0.758 138 E CB 1.587 31.289 29.700 0.003 0.000 1.170 138 E HN 0.723 nan 8.360 nan 0.000 0.415 139 I N 2.875 123.578 120.570 0.220 0.000 2.436 139 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 139 I C -0.509 175.688 176.117 0.135 0.000 1.010 139 I CA -0.640 60.784 61.300 0.207 0.000 1.098 139 I CB 2.087 40.273 38.000 0.311 0.000 1.266 139 I HN 0.336 nan 8.210 nan 0.000 0.434 140 S N 4.699 120.455 115.700 0.093 0.000 2.653 140 S HA 0.614 5.084 4.470 -0.000 0.000 0.272 140 S C 0.487 175.119 174.600 0.053 0.000 1.221 140 S CA 0.283 58.518 58.200 0.058 0.000 1.149 140 S CB 0.385 63.602 63.200 0.028 0.000 1.029 140 S HN 1.089 nan 8.310 nan 0.000 0.481 141 G N 3.970 112.804 108.800 0.057 0.000 2.646 141 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.324 141 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.324 141 G C 1.338 176.264 174.900 0.043 0.000 1.195 141 G CA 0.935 46.060 45.100 0.042 0.000 0.976 141 G HN 1.323 nan 8.290 nan 0.000 0.546 142 S N 0.845 116.565 115.700 0.034 0.000 2.470 142 S HA 0.129 4.599 4.470 -0.000 0.000 0.225 142 S C 0.972 175.598 174.600 0.044 0.000 1.006 142 S CA 1.433 59.652 58.200 0.032 0.000 0.934 142 S CB -0.153 63.062 63.200 0.025 0.000 0.778 142 S HN 0.601 nan 8.310 nan 0.000 0.517 143 E N 1.211 121.443 120.200 0.052 0.000 2.313 143 E HA 0.210 4.560 4.350 -0.000 0.000 0.276 143 E C -0.912 175.742 176.600 0.089 0.000 1.031 143 E CA -0.109 56.333 56.400 0.070 0.000 0.857 143 E CB 0.607 30.348 29.700 0.068 0.000 1.040 143 E HN 0.462 nan 8.360 nan 0.000 0.408 144 Q N 1.544 121.400 119.800 0.094 0.000 2.321 144 Q HA 0.595 4.935 4.340 -0.000 0.000 0.270 144 Q C -1.449 174.609 176.000 0.098 0.000 1.032 144 Q CA -0.725 55.135 55.803 0.095 0.000 0.784 144 Q CB 2.248 31.029 28.738 0.072 0.000 1.264 144 Q HN 0.503 nan 8.270 nan 0.000 0.448 145 A N 3.589 126.458 122.820 0.082 0.000 2.393 145 A HA 0.784 5.104 4.320 -0.000 0.000 0.306 145 A C -1.074 176.495 177.584 -0.025 0.000 1.050 145 A CA -0.528 51.510 52.037 0.002 0.000 0.724 145 A CB 0.985 19.944 19.000 -0.068 0.000 1.248 145 A HN 0.741 nan 8.150 nan 0.000 0.424 146 I N 2.183 122.754 120.570 0.001 0.000 2.465 146 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 146 I C -1.018 175.067 176.117 -0.053 0.000 1.014 146 I CA -0.934 60.390 61.300 0.040 0.000 1.093 146 I CB 2.236 40.380 38.000 0.240 0.000 1.267 146 I HN 0.322 nan 8.210 nan 0.000 0.431 147 V N 5.396 125.192 119.914 -0.197 0.000 2.443 147 V HA 0.673 4.793 4.120 -0.000 0.000 0.293 147 V C 0.049 175.907 176.094 -0.394 0.000 1.021 147 V CA -0.446 61.625 62.300 -0.382 0.000 0.848 147 V CB 1.574 33.084 31.823 -0.522 0.000 0.998 147 V HN 0.832 nan 8.190 nan 0.000 0.424 148 A N 3.538 125.956 122.820 -0.670 0.000 2.311 148 A HA 1.053 5.373 4.320 -0.000 0.000 0.334 148 A C 0.252 177.009 177.584 -1.377 0.000 1.139 148 A CA 0.065 51.708 52.037 -0.656 0.000 0.830 148 A CB 1.839 20.754 19.000 -0.141 0.000 1.234 148 A HN 1.278 nan 8.150 nan 0.000 0.483 149 G N -0.998 107.302 108.800 -0.834 0.000 2.606 149 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 149 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 149 G C -1.673 173.234 174.900 0.011 0.000 1.360 149 G CA -0.213 44.430 45.100 -0.763 0.000 0.783 149 G HN 1.161 nan 8.290 nan 0.000 0.484 150 I N -0.125 120.539 120.570 0.157 0.000 2.769 150 I HA 0.739 4.909 4.170 -0.000 0.000 0.298 150 I C -1.102 175.101 176.117 0.144 0.000 1.128 150 I CA -0.833 60.631 61.300 0.274 0.000 1.031 150 I CB 2.272 40.447 38.000 0.293 0.000 1.235 150 I HN 0.903 nan 8.210 nan 0.000 0.423 151 E N 4.091 124.368 120.200 0.129 0.000 2.423 151 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 151 E C 0.032 176.670 176.600 0.063 0.000 1.030 151 E CA -0.528 55.914 56.400 0.069 0.000 0.812 151 E CB 1.555 31.282 29.700 0.045 0.000 1.313 151 E HN 0.954 nan 8.360 nan 0.000 0.456 152 G N 0.359 109.172 108.800 0.022 0.000 2.166 152 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 152 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 152 G C -0.246 174.653 174.900 -0.002 0.000 0.986 152 G CA 0.559 45.663 45.100 0.008 0.000 0.683 152 G HN 0.433 nan 8.290 nan 0.000 0.527 153 L N 2.567 123.784 121.223 -0.011 0.000 2.282 153 L HA 0.629 4.969 4.340 -0.000 0.000 0.287 153 L C 0.522 177.329 176.870 -0.105 0.000 1.075 153 L CA -0.259 54.559 54.840 -0.038 0.000 0.839 153 L CB 0.618 42.661 42.059 -0.026 0.000 1.219 153 L HN 0.079 nan 8.230 nan 0.000 0.434 154 T N 4.963 119.454 114.554 -0.105 0.000 2.817 154 T HA 0.592 4.942 4.350 -0.000 0.000 0.293 154 T C -0.186 174.402 174.700 -0.187 0.000 0.964 154 T CA -0.208 61.805 62.100 -0.144 0.000 1.085 154 T CB 1.029 69.836 68.868 -0.102 0.000 0.921 154 T HN 0.516 nan 8.240 nan 0.000 0.502 155 V N 2.003 121.743 119.914 -0.289 0.000 3.102 155 V HA 0.917 5.037 4.120 -0.000 0.000 0.312 155 V C -1.026 174.932 176.094 -0.228 0.000 1.135 155 V CA -1.180 60.915 62.300 -0.342 0.000 1.022 155 V CB 2.067 33.450 31.823 -0.733 0.000 1.056 155 V HN 0.856 nan 8.190 nan 0.000 0.436 156 L N 1.137 122.345 121.223 -0.025 0.000 2.545 156 L HA 0.655 4.995 4.340 -0.000 0.000 0.258 156 L C -1.291 175.650 176.870 0.118 0.000 0.942 156 L CA -0.523 54.340 54.840 0.039 0.000 0.855 156 L CB 2.276 44.244 42.059 -0.151 0.000 1.374 156 L HN 0.845 nan 8.230 nan 0.000 0.411 157 K N 2.173 122.605 120.400 0.053 0.000 2.292 157 K HA 0.345 4.665 4.320 -0.000 0.000 0.257 157 K C 0.456 176.986 176.600 -0.116 0.000 0.940 157 K CA -0.245 56.018 56.287 -0.040 0.000 0.811 157 K CB 2.035 34.446 32.500 -0.148 0.000 1.120 157 K HN 0.741 nan 8.250 nan 0.000 0.428 158 S N 0.303 115.946 115.700 -0.095 0.000 2.496 158 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 158 S C 0.973 175.541 174.600 -0.054 0.000 0.996 158 S CA 0.429 58.562 58.200 -0.111 0.000 0.927 158 S CB 0.163 63.330 63.200 -0.056 0.000 0.774 158 S HN 0.688 nan 8.310 nan 0.000 0.524 159 T N -1.152 113.380 114.554 -0.037 0.000 2.653 159 T HA 0.511 4.861 4.350 -0.000 0.000 0.306 159 T C -0.055 174.634 174.700 -0.018 0.000 1.426 159 T CA 0.312 62.412 62.100 -0.000 0.000 1.008 159 T CB 0.819 69.713 68.868 0.043 0.000 1.692 159 T HN 1.096 nan 8.240 nan 0.000 0.483 160 G N 0.899 109.720 108.800 0.035 0.000 2.182 160 G HA2 0.007 3.967 3.960 -0.000 0.000 0.248 160 G HA3 0.007 3.967 3.960 -0.000 0.000 0.248 160 G C -0.009 174.762 174.900 -0.216 0.000 1.042 160 G CA 0.867 45.999 45.100 0.054 0.000 0.775 160 G HN 1.267 nan 8.290 nan 0.000 0.501 161 S N -0.431 115.153 115.700 -0.195 0.000 2.543 161 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 161 S C -0.648 173.887 174.600 -0.108 0.000 1.148 161 S CA 0.329 58.386 58.200 -0.238 0.000 0.914 161 S CB 1.484 64.582 63.200 -0.171 0.000 1.096 161 S HN 1.011 nan 8.310 nan 0.000 0.471 162 E N 2.451 122.594 120.200 -0.095 0.000 2.433 162 E HA 0.702 5.052 4.350 -0.000 0.000 0.278 162 E C -1.818 174.845 176.600 0.106 0.000 0.976 162 E CA -0.974 55.461 56.400 0.059 0.000 0.793 162 E CB 1.614 31.399 29.700 0.142 0.000 1.311 162 E HN 0.364 nan 8.360 nan 0.000 0.460 163 F N 1.742 121.674 119.950 -0.030 0.000 2.787 163 F HA 0.426 4.953 4.527 -0.000 0.000 0.340 163 F C -1.710 174.214 175.800 0.207 0.000 1.232 163 F CA 0.000 57.971 58.000 -0.048 0.000 1.051 163 F CB 1.332 40.301 39.000 -0.052 0.000 1.330 163 F HN 0.793 nan 8.300 nan 0.000 0.522 164 H N 1.997 120.997 119.070 -0.118 0.000 2.950 164 H HA 0.633 5.189 4.556 -0.000 0.000 0.307 164 H C 0.282 175.493 175.328 -0.195 0.000 1.403 164 H CA -1.384 54.618 56.048 -0.076 0.000 1.145 164 H CB 1.238 30.977 29.762 -0.039 0.000 1.844 164 H HN 0.898 nan 8.280 nan 0.000 0.515 165 G N -0.562 108.173 108.800 -0.108 0.000 2.176 165 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 165 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 165 G C -0.005 174.787 174.900 -0.180 0.000 0.979 165 G CA 0.202 45.240 45.100 -0.104 0.000 0.641 165 G HN 0.904 nan 8.290 nan 0.000 0.530 166 F N 0.324 120.125 119.950 -0.249 0.000 2.382 166 F HA 0.764 5.291 4.527 -0.000 0.000 0.331 166 F C -1.460 174.291 175.800 -0.082 0.000 1.121 166 F CA -3.433 54.450 58.000 -0.196 0.000 1.183 166 F CB -0.676 38.143 39.000 -0.302 0.000 1.207 166 F HN -0.058 nan 8.300 nan 0.000 0.555 167 P HA 0.175 nan 4.420 nan 0.000 0.265 167 P C -1.027 176.324 177.300 0.085 0.000 1.187 167 P CA -0.118 63.019 63.100 0.062 0.000 0.766 167 P CB 0.444 32.206 31.700 0.103 0.000 0.820 168 R N 2.508 123.014 120.500 0.009 0.000 2.439 168 R HA 0.367 4.707 4.340 -0.000 0.000 0.310 168 R C -0.346 175.971 176.300 0.029 0.000 0.955 168 R CA -0.707 55.408 56.100 0.025 0.000 0.853 168 R CB 1.633 31.901 30.300 -0.053 0.000 1.171 168 R HN 0.569 nan 8.270 nan 0.000 0.449 169 D N 1.569 122.003 120.400 0.057 0.000 2.687 169 D HA 0.086 4.726 4.640 -0.000 0.000 0.264 169 D C 0.595 176.867 176.300 -0.047 0.000 1.091 169 D CA -0.875 53.136 54.000 0.017 0.000 1.123 169 D CB 0.820 41.661 40.800 0.067 0.000 1.407 169 D HN 0.358 nan 8.370 nan 0.000 0.591 170 K N -0.660 119.631 120.400 -0.182 0.000 2.366 170 K HA -0.207 4.112 4.320 -0.000 0.000 0.202 170 K C 0.559 176.901 176.600 -0.431 0.000 1.045 170 K CA 1.416 57.482 56.287 -0.368 0.000 0.934 170 K CB -0.545 31.601 32.500 -0.590 0.000 0.746 170 K HN 0.386 nan 8.250 nan 0.000 0.470 171 Y N 1.375 121.698 120.300 0.038 0.000 2.467 171 Y HA 0.204 4.754 4.550 -0.000 0.000 0.250 171 Y C 0.331 176.268 175.900 0.061 0.000 1.155 171 Y CA -0.347 57.779 58.100 0.043 0.000 1.249 171 Y CB 0.627 39.110 38.460 0.038 0.000 1.146 171 Y HN -0.134 nan 8.280 nan 0.000 0.524 172 T N 0.803 115.461 114.554 0.173 0.000 2.749 172 T HA 0.216 4.566 4.350 -0.000 0.000 0.295 172 T C 1.170 175.959 174.700 0.149 0.000 0.936 172 T CA 0.476 62.686 62.100 0.183 0.000 1.060 172 T CB 0.968 69.955 68.868 0.198 0.000 0.904 172 T HN 0.447 nan 8.240 nan 0.000 0.500 173 T N 0.779 115.430 114.554 0.161 0.000 2.954 173 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 173 T C 0.631 175.430 174.700 0.165 0.000 0.983 173 T CA -0.499 61.679 62.100 0.130 0.000 0.941 173 T CB -0.116 68.811 68.868 0.099 0.000 1.141 173 T HN 0.305 nan 8.240 nan 0.000 0.500 174 L N 3.473 124.826 121.223 0.217 0.000 2.578 174 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 174 L C -0.126 176.959 176.870 0.358 0.000 1.227 174 L CA 0.560 55.554 54.840 0.258 0.000 0.900 174 L CB 0.111 42.295 42.059 0.208 0.000 1.144 174 L HN 0.229 nan 8.230 nan 0.000 0.496 175 Q N 4.684 124.654 119.800 0.283 0.000 2.256 175 Q HA 0.258 4.598 4.340 -0.000 0.000 0.254 175 Q C -0.357 175.838 176.000 0.325 0.000 0.916 175 Q CA -0.313 55.638 55.803 0.246 0.000 0.932 175 Q CB 1.147 29.980 28.738 0.159 0.000 1.207 175 Q HN 0.625 nan 8.270 nan 0.000 0.426 176 E N 0.833 121.188 120.200 0.259 0.000 2.418 176 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 176 E C -0.201 176.545 176.600 0.243 0.000 1.070 176 E CA 0.383 56.952 56.400 0.282 0.000 0.931 176 E CB 0.670 30.420 29.700 0.083 0.000 0.954 176 E HN 0.381 nan 8.360 nan 0.000 0.439 177 T N -0.503 114.226 114.554 0.292 0.000 2.942 177 T HA 0.217 4.567 4.350 -0.000 0.000 0.327 177 T C -0.027 174.839 174.700 0.276 0.000 1.360 177 T CA -0.422 61.819 62.100 0.235 0.000 1.055 177 T CB 1.426 70.424 68.868 0.217 0.000 1.261 177 T HN 0.544 nan 8.240 nan 0.000 0.485 178 T N -0.466 114.213 114.554 0.208 0.000 3.084 178 T HA 0.375 4.725 4.350 -0.000 0.000 0.270 178 T C -0.189 174.610 174.700 0.165 0.000 1.008 178 T CA -0.195 62.036 62.100 0.218 0.000 0.900 178 T CB 0.135 69.106 68.868 0.172 0.000 1.084 178 T HN 0.467 nan 8.240 nan 0.000 0.538 179 D N 1.411 121.896 120.400 0.143 0.000 2.365 179 D HA 0.318 4.958 4.640 -0.000 0.000 0.235 179 D C -0.565 175.812 176.300 0.128 0.000 1.368 179 D CA -0.428 53.644 54.000 0.121 0.000 1.001 179 D CB 1.562 42.434 40.800 0.120 0.000 1.364 179 D HN 0.639 nan 8.370 nan 0.000 0.577 180 R N 2.019 122.574 120.500 0.092 0.000 2.795 180 R HA 0.651 4.991 4.340 -0.000 0.000 0.268 180 R C -0.746 175.552 176.300 -0.004 0.000 1.041 180 R CA -0.928 55.228 56.100 0.094 0.000 0.927 180 R CB 0.955 31.305 30.300 0.084 0.000 1.235 180 R HN 0.120 nan 8.270 nan 0.000 0.463 181 I N 1.284 121.808 120.570 -0.076 0.000 2.472 181 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 181 I C -0.751 175.266 176.117 -0.168 0.000 1.016 181 I CA -1.053 60.109 61.300 -0.229 0.000 1.348 181 I CB 1.629 39.315 38.000 -0.522 0.000 1.417 181 I HN 0.397 nan 8.210 nan 0.000 0.521 182 L N 7.060 128.193 121.223 -0.150 0.000 2.377 182 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 182 L C -0.586 176.300 176.870 0.026 0.000 0.991 182 L CA -0.175 54.627 54.840 -0.063 0.000 0.851 182 L CB 0.970 42.978 42.059 -0.086 0.000 1.218 182 L HN 0.622 nan 8.230 nan 0.000 0.420 183 A N 3.089 125.886 122.820 -0.040 0.000 2.386 183 A HA 0.913 5.233 4.320 -0.000 0.000 0.311 183 A C -0.455 177.096 177.584 -0.055 0.000 1.068 183 A CA -0.266 51.731 52.037 -0.066 0.000 0.743 183 A CB 1.780 20.651 19.000 -0.215 0.000 1.258 183 A HN 0.658 nan 8.150 nan 0.000 0.429 184 T N 0.023 114.502 114.554 -0.125 0.000 2.739 184 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 184 T C -2.165 172.416 174.700 -0.198 0.000 1.389 184 T CA -0.579 61.434 62.100 -0.147 0.000 1.001 184 T CB 1.464 70.269 68.868 -0.106 0.000 1.436 184 T HN 0.552 nan 8.240 nan 0.000 0.500 185 D N 2.100 122.402 120.400 -0.164 0.000 2.414 185 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 185 D C -0.172 176.052 176.300 -0.126 0.000 1.070 185 D CA -0.157 53.756 54.000 -0.146 0.000 0.839 185 D CB 1.762 42.488 40.800 -0.124 0.000 1.079 185 D HN 0.334 nan 8.370 nan 0.000 0.521 186 V N 2.075 121.904 119.914 -0.143 0.000 2.450 186 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 186 V C 0.743 176.821 176.094 -0.028 0.000 1.019 186 V CA 0.432 62.673 62.300 -0.098 0.000 1.062 186 V CB 0.702 32.456 31.823 -0.115 0.000 0.979 186 V HN 0.439 nan 8.190 nan 0.000 0.477 187 S N 4.391 120.087 115.700 -0.006 0.000 2.733 187 S HA 0.784 5.254 4.470 -0.000 0.000 0.307 187 S C -0.287 174.343 174.600 0.049 0.000 1.127 187 S CA -0.071 58.143 58.200 0.022 0.000 1.097 187 S CB 0.790 63.993 63.200 0.005 0.000 1.003 187 S HN 1.054 nan 8.310 nan 0.000 0.477 188 A N 4.644 127.523 122.820 0.099 0.000 2.435 188 A HA 0.928 5.248 4.320 -0.000 0.000 0.304 188 A C -0.719 176.940 177.584 0.125 0.000 1.064 188 A CA -0.859 51.275 52.037 0.163 0.000 0.727 188 A CB 1.437 20.600 19.000 0.271 0.000 1.284 188 A HN 0.748 nan 8.150 nan 0.000 0.415 189 R N 0.272 120.850 120.500 0.131 0.000 2.548 189 R HA 0.507 4.847 4.340 -0.000 0.000 0.280 189 R C -1.860 174.562 176.300 0.203 0.000 1.061 189 R CA -0.304 55.768 56.100 -0.046 0.000 0.915 189 R CB 1.823 32.183 30.300 0.101 0.000 1.210 189 R HN 0.847 nan 8.270 nan 0.000 0.442 190 W N 1.178 122.527 121.300 0.083 0.000 2.844 190 W HA 0.626 5.286 4.660 -0.000 0.000 0.340 190 W C -0.788 175.660 176.519 -0.118 0.000 1.093 190 W CA -1.307 56.047 57.345 0.015 0.000 1.212 190 W CB 0.890 30.273 29.460 -0.129 0.000 1.422 190 W HN 0.258 nan 8.180 nan 0.000 0.515 191 R N 2.426 123.008 120.500 0.137 0.000 2.294 191 R HA 0.363 4.702 4.340 -0.000 0.000 0.319 191 R C -1.245 175.049 176.300 -0.010 0.000 0.984 191 R CA -0.738 55.325 56.100 -0.061 0.000 0.861 191 R CB 0.620 30.922 30.300 0.003 0.000 1.104 191 R HN 0.637 nan 8.270 nan 0.000 0.451 192 Y N 2.793 123.173 120.300 0.133 0.000 2.319 192 Y HA 0.049 4.599 4.550 -0.000 0.000 0.328 192 Y C 1.385 177.334 175.900 0.082 0.000 1.133 192 Y CA -0.360 57.830 58.100 0.150 0.000 1.265 192 Y CB 1.082 39.654 38.460 0.187 0.000 1.218 192 Y HN 0.653 nan 8.280 nan 0.000 0.508 193 N N -0.178 118.680 118.700 0.263 0.000 2.336 193 N HA 0.006 4.745 4.740 -0.000 0.000 0.189 193 N C -0.036 175.554 175.510 0.132 0.000 1.113 193 N CA 0.195 53.342 53.050 0.161 0.000 0.858 193 N CB 0.636 39.204 38.487 0.136 0.000 0.970 193 N HN 0.512 nan 8.380 nan 0.000 0.471 194 T N -0.499 114.140 114.554 0.141 0.000 2.932 194 T HA 0.191 4.541 4.350 -0.000 0.000 0.318 194 T C 0.647 175.382 174.700 0.058 0.000 1.265 194 T CA -0.733 61.414 62.100 0.078 0.000 1.036 194 T CB 1.773 70.661 68.868 0.034 0.000 1.209 194 T HN -0.025 nan 8.240 nan 0.000 0.484 195 V N 1.111 121.063 119.914 0.062 0.000 3.306 195 V HA 0.276 4.396 4.120 -0.000 0.000 0.264 195 V C 0.969 177.062 176.094 -0.002 0.000 1.149 195 V CA 1.145 63.506 62.300 0.102 0.000 1.143 195 V CB -1.011 30.886 31.823 0.123 0.000 0.767 195 V HN 0.879 nan 8.190 nan 0.000 0.476 196 E N 1.486 121.642 120.200 -0.074 0.000 1.856 196 E HA 0.504 4.854 4.350 -0.000 0.000 0.263 196 E C -0.823 175.603 176.600 -0.289 0.000 1.137 196 E CA -0.277 56.044 56.400 -0.133 0.000 1.007 196 E CB 0.770 30.430 29.700 -0.067 0.000 1.117 196 E HN 0.372 nan 8.360 nan 0.000 0.438 197 V N 2.174 121.724 119.914 -0.608 0.000 2.709 197 V HA 0.094 4.214 4.120 -0.000 0.000 0.308 197 V C -0.255 175.313 176.094 -0.877 0.000 1.062 197 V CA -1.062 60.730 62.300 -0.846 0.000 0.901 197 V CB 2.001 32.977 31.823 -1.412 0.000 1.003 197 V HN 0.576 nan 8.190 nan 0.000 0.425 198 D N 3.102 123.238 120.400 -0.439 0.000 2.551 198 D HA 0.150 4.790 4.640 -0.000 0.000 0.223 198 D C 0.970 177.176 176.300 -0.156 0.000 1.144 198 D CA -0.078 53.800 54.000 -0.204 0.000 1.025 198 D CB 0.052 40.812 40.800 -0.067 0.000 1.085 198 D HN 0.371 nan 8.370 nan 0.000 0.506 199 F N 1.110 121.060 119.950 0.001 0.000 2.085 199 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 199 F C 2.075 177.989 175.800 0.190 0.000 1.096 199 F CA 1.323 59.367 58.000 0.074 0.000 1.227 199 F CB -0.288 38.751 39.000 0.064 0.000 0.983 199 F HN 0.278 nan 8.300 nan 0.000 0.482 200 D N -0.183 120.409 120.400 0.320 0.000 2.103 200 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 200 D C 2.378 178.834 176.300 0.259 0.000 0.978 200 D CA 1.424 55.592 54.000 0.281 0.000 0.829 200 D CB -0.806 40.115 40.800 0.201 0.000 0.981 200 D HN 0.231 nan 8.370 nan 0.000 0.464 201 A N 0.706 123.629 122.820 0.172 0.000 1.883 201 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 201 A C 2.509 180.180 177.584 0.145 0.000 1.186 201 A CA 1.457 53.573 52.037 0.133 0.000 0.624 201 A CB -0.814 18.237 19.000 0.084 0.000 0.822 201 A HN 0.152 nan 8.150 nan 0.000 0.444 202 V N -1.419 118.581 119.914 0.144 0.000 2.427 202 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 202 V C 2.344 178.468 176.094 0.051 0.000 1.051 202 V CA 2.014 64.352 62.300 0.063 0.000 1.048 202 V CB -1.087 30.785 31.823 0.082 0.000 0.666 202 V HN 0.722 nan 8.190 nan 0.000 0.456 203 Y N 1.620 122.029 120.300 0.182 0.000 2.145 203 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 203 Y C 2.408 178.368 175.900 0.101 0.000 1.145 203 Y CA 1.773 60.029 58.100 0.259 0.000 1.148 203 Y CB -0.537 38.148 38.460 0.375 0.000 0.981 203 Y HN 0.140 nan 8.280 nan 0.000 0.507 204 A N -0.760 122.171 122.820 0.186 0.000 1.902 204 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 204 A C 2.486 180.024 177.584 -0.076 0.000 1.181 204 A CA 2.001 54.063 52.037 0.041 0.000 0.623 204 A CB -1.482 17.586 19.000 0.114 0.000 0.818 204 A HN 0.550 nan 8.150 nan 0.000 0.443 205 S N -0.574 115.103 115.700 -0.038 0.000 2.351 205 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 205 S C 1.933 176.451 174.600 -0.138 0.000 1.035 205 S CA 1.824 60.012 58.200 -0.020 0.000 1.031 205 S CB -0.656 62.639 63.200 0.157 0.000 0.928 205 S HN 0.330 nan 8.310 nan 0.000 0.433 206 V N 2.800 122.500 119.914 -0.357 0.000 2.324 206 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 206 V C 2.717 178.571 176.094 -0.399 0.000 1.060 206 V CA 2.403 64.384 62.300 -0.532 0.000 1.042 206 V CB -0.924 30.228 31.823 -1.118 0.000 0.650 206 V HN 0.515 nan 8.190 nan 0.000 0.450 207 R N 0.289 120.548 120.500 -0.402 0.000 2.080 207 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 207 R C 2.377 178.572 176.300 -0.175 0.000 1.137 207 R CA 1.996 57.913 56.100 -0.306 0.000 0.943 207 R CB -0.837 29.232 30.300 -0.385 0.000 0.846 207 R HN 0.519 nan 8.270 nan 0.000 0.431 208 G N 1.004 109.720 108.800 -0.140 0.000 2.422 208 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 208 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 208 G C 1.507 176.369 174.900 -0.063 0.000 1.146 208 G CA 0.726 45.780 45.100 -0.078 0.000 0.769 208 G HN 0.253 nan 8.290 nan 0.000 0.547 209 L N -0.196 120.978 121.223 -0.082 0.000 2.056 209 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 209 L C 2.891 179.728 176.870 -0.056 0.000 1.078 209 L CA 0.557 55.359 54.840 -0.064 0.000 0.749 209 L CB -0.397 41.617 42.059 -0.075 0.000 0.901 209 L HN 0.182 nan 8.230 nan 0.000 0.433 210 L N -1.081 120.092 121.223 -0.083 0.000 2.056 210 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 210 L C 2.508 179.388 176.870 0.016 0.000 1.078 210 L CA 0.675 55.490 54.840 -0.042 0.000 0.749 210 L CB -0.443 41.575 42.059 -0.068 0.000 0.901 210 L HN 0.213 nan 8.230 nan 0.000 0.433 211 L N 0.178 121.396 121.223 -0.009 0.000 2.027 211 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 211 L C 2.569 179.492 176.870 0.087 0.000 1.074 211 L CA 1.695 56.553 54.840 0.031 0.000 0.745 211 L CB -0.951 41.100 42.059 -0.012 0.000 0.898 211 L HN 0.221 nan 8.230 nan 0.000 0.433 212 K N -0.619 119.804 120.400 0.038 0.000 2.009 212 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 212 K C 2.033 178.659 176.600 0.042 0.000 1.049 212 K CA 1.583 57.889 56.287 0.033 0.000 0.929 212 K CB -0.121 32.382 32.500 0.005 0.000 0.714 212 K HN 0.258 nan 8.250 nan 0.000 0.440 213 A N 0.704 123.548 122.820 0.040 0.000 1.902 213 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 213 A C 2.029 179.643 177.584 0.050 0.000 1.181 213 A CA 1.490 53.546 52.037 0.032 0.000 0.623 213 A CB -0.870 18.142 19.000 0.021 0.000 0.818 213 A HN 0.554 nan 8.150 nan 0.000 0.443 214 F N 0.968 120.899 119.950 -0.031 0.000 2.095 214 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 214 F C 2.478 178.260 175.800 -0.030 0.000 1.104 214 F CA 1.515 59.496 58.000 -0.032 0.000 1.232 214 F CB -0.393 38.583 39.000 -0.040 0.000 0.987 214 F HN 0.239 nan 8.300 nan 0.000 0.475 215 A N -0.109 122.733 122.820 0.036 0.000 1.929 215 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 215 A C 2.057 179.587 177.584 -0.091 0.000 1.176 215 A CA 1.589 53.597 52.037 -0.048 0.000 0.628 215 A CB -0.686 18.363 19.000 0.081 0.000 0.816 215 A HN 0.573 nan 8.150 nan 0.000 0.444 216 E N -0.314 119.858 120.200 -0.047 0.000 2.318 216 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 216 E C -0.112 176.471 176.600 -0.029 0.000 0.998 216 E CA 0.371 56.754 56.400 -0.028 0.000 0.859 216 E CB -0.139 29.557 29.700 -0.007 0.000 0.812 216 E HN 0.371 nan 8.360 nan 0.000 0.492 217 T N 1.557 116.074 114.554 -0.061 0.000 2.799 217 T HA -0.013 4.337 4.350 -0.000 0.000 0.296 217 T C -0.230 174.440 174.700 -0.050 0.000 0.947 217 T CA 0.042 62.119 62.100 -0.040 0.000 1.141 217 T CB 0.153 68.987 68.868 -0.055 0.000 0.891 217 T HN 0.129 nan 8.240 nan 0.000 0.533 218 H N 3.303 122.336 119.070 -0.062 0.000 3.330 218 H HA 0.276 4.832 4.556 -0.000 0.000 0.260 218 H C 0.664 175.963 175.328 -0.049 0.000 1.439 218 H CA -0.121 55.894 56.048 -0.055 0.000 1.540 218 H CB -0.419 29.330 29.762 -0.022 0.000 1.698 218 H HN 0.513 nan 8.280 nan 0.000 0.516 219 S N 4.024 119.531 115.700 -0.321 0.000 2.546 219 S HA 0.009 4.479 4.470 -0.000 0.000 0.290 219 S C 1.108 175.553 174.600 -0.259 0.000 1.290 219 S CA -0.295 57.755 58.200 -0.251 0.000 1.069 219 S CB 0.156 63.210 63.200 -0.243 0.000 0.846 219 S HN 0.795 nan 8.310 nan 0.000 0.495 220 L N 3.754 124.907 121.223 -0.118 0.000 2.766 220 L HA 0.528 4.868 4.340 -0.000 0.000 0.242 220 L C 0.436 177.320 176.870 0.023 0.000 1.136 220 L CA -0.005 54.785 54.840 -0.082 0.000 0.933 220 L CB 0.086 42.115 42.059 -0.051 0.000 1.241 220 L HN 0.762 nan 8.230 nan 0.000 0.522 221 A N -0.551 122.285 122.820 0.028 0.000 2.592 221 A HA 0.230 4.550 4.320 -0.000 0.000 0.300 221 A C -0.059 177.514 177.584 -0.017 0.000 0.994 221 A CA -0.621 51.461 52.037 0.076 0.000 0.707 221 A CB 0.372 19.480 19.000 0.180 0.000 1.273 221 A HN -0.029 nan 8.150 nan 0.000 0.413 222 L N 0.352 121.532 121.223 -0.073 0.000 2.127 222 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 222 L C 2.434 179.310 176.870 0.010 0.000 1.089 222 L CA 2.235 57.053 54.840 -0.037 0.000 0.757 222 L CB -0.140 41.885 42.059 -0.057 0.000 0.899 222 L HN 1.034 nan 8.230 nan 0.000 0.434 223 Q N -0.637 119.171 119.800 0.014 0.000 2.096 223 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 223 Q C 2.109 178.154 176.000 0.075 0.000 0.982 223 Q CA 1.988 57.817 55.803 0.044 0.000 0.850 223 Q CB -0.269 28.494 28.738 0.042 0.000 0.901 223 Q HN 0.499 nan 8.270 nan 0.000 0.422 224 Q N -0.432 119.404 119.800 0.059 0.000 2.119 224 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 224 Q C 1.659 177.723 176.000 0.106 0.000 0.972 224 Q CA 1.597 57.449 55.803 0.082 0.000 0.847 224 Q CB 0.061 28.823 28.738 0.039 0.000 0.903 224 Q HN 0.394 nan 8.270 nan 0.000 0.433 225 T N 1.334 115.918 114.554 0.049 0.000 2.720 225 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 225 T C 1.701 176.453 174.700 0.085 0.000 1.037 225 T CA 1.626 63.746 62.100 0.034 0.000 1.144 225 T CB -0.202 68.657 68.868 -0.015 0.000 0.864 225 T HN 0.363 nan 8.240 nan 0.000 0.444 226 M N -0.235 119.424 119.600 0.099 0.000 2.175 226 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 226 M C 2.116 178.470 176.300 0.090 0.000 1.063 226 M CA 1.532 56.887 55.300 0.091 0.000 1.119 226 M CB -0.218 32.429 32.600 0.079 0.000 1.377 226 M HN 0.328 nan 8.290 nan 0.000 0.415 227 Y N 1.387 121.695 120.300 0.013 0.000 2.145 227 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 227 Y C 2.144 178.050 175.900 0.010 0.000 1.145 227 Y CA 1.968 60.074 58.100 0.010 0.000 1.148 227 Y CB -0.190 38.275 38.460 0.009 0.000 0.981 227 Y HN 0.274 nan 8.280 nan 0.000 0.507 228 E N 0.042 120.273 120.200 0.052 0.000 2.110 228 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 228 E C 2.253 178.807 176.600 -0.077 0.000 0.988 228 E CA 1.621 58.004 56.400 -0.027 0.000 0.804 228 E CB -0.461 29.269 29.700 0.051 0.000 0.745 228 E HN 0.617 nan 8.360 nan 0.000 0.458 229 M N -0.036 119.545 119.600 -0.032 0.000 2.086 229 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 229 M C 2.384 178.634 176.300 -0.083 0.000 1.067 229 M CA 1.927 57.210 55.300 -0.027 0.000 1.116 229 M CB -0.606 32.008 32.600 0.024 0.000 1.348 229 M HN 0.149 nan 8.290 nan 0.000 0.407 230 G N -0.306 108.425 108.800 -0.114 0.000 2.404 230 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 230 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 230 G C 1.553 176.334 174.900 -0.198 0.000 1.174 230 G CA 0.771 45.787 45.100 -0.140 0.000 0.780 230 G HN 0.372 nan 8.290 nan 0.000 0.537 231 R N 0.575 120.873 120.500 -0.337 0.000 2.103 231 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 231 R C 2.823 179.028 176.300 -0.159 0.000 1.142 231 R CA 1.654 57.564 56.100 -0.316 0.000 0.960 231 R CB -0.408 29.634 30.300 -0.430 0.000 0.858 231 R HN 0.301 nan 8.270 nan 0.000 0.439 232 A N 0.058 122.803 122.820 -0.127 0.000 1.902 232 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 232 A C 2.259 179.805 177.584 -0.063 0.000 1.181 232 A CA 1.683 53.672 52.037 -0.079 0.000 0.623 232 A CB -0.478 18.485 19.000 -0.062 0.000 0.818 232 A HN 0.241 nan 8.150 nan 0.000 0.443 233 V N 0.592 120.458 119.914 -0.081 0.000 2.307 233 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 233 V C 2.448 178.538 176.094 -0.008 0.000 1.045 233 V CA 1.732 63.992 62.300 -0.068 0.000 1.024 233 V CB -0.660 31.060 31.823 -0.173 0.000 0.651 233 V HN 0.511 nan 8.190 nan 0.000 0.449 234 I N 0.224 120.772 120.570 -0.037 0.000 2.179 234 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 234 I C 2.519 178.633 176.117 -0.006 0.000 1.088 234 I CA 1.593 62.889 61.300 -0.007 0.000 1.357 234 I CB -1.397 36.590 38.000 -0.022 0.000 1.051 234 I HN 0.448 nan 8.210 nan 0.000 0.409 235 E N 0.317 120.497 120.200 -0.033 0.000 2.160 235 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 235 E C 1.986 178.551 176.600 -0.059 0.000 0.991 235 E CA 1.819 58.196 56.400 -0.038 0.000 0.810 235 E CB -0.054 29.619 29.700 -0.044 0.000 0.742 235 E HN 0.508 nan 8.360 nan 0.000 0.466 236 T N -0.843 113.665 114.554 -0.077 0.000 3.009 236 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 236 T C 0.089 174.563 174.700 -0.378 0.000 1.063 236 T CA 0.622 62.600 62.100 -0.204 0.000 1.139 236 T CB 0.019 68.757 68.868 -0.217 0.000 0.890 236 T HN 0.127 nan 8.240 nan 0.000 0.471 237 H N 0.850 119.890 119.070 -0.051 0.000 2.673 237 H HA 0.313 4.869 4.556 -0.000 0.000 0.293 237 H C -2.001 173.332 175.328 0.010 0.000 1.065 237 H CA -2.082 53.951 56.048 -0.024 0.000 1.236 237 H CB 1.410 31.151 29.762 -0.035 0.000 1.389 237 H HN -0.009 nan 8.280 nan 0.000 0.481 238 P HA -0.205 nan 4.420 nan 0.000 0.219 238 P C 1.228 178.592 177.300 0.107 0.000 1.146 238 P CA 1.054 64.192 63.100 0.063 0.000 0.808 238 P CB 0.431 32.147 31.700 0.027 0.000 0.779 239 E N -0.424 119.866 120.200 0.151 0.000 2.516 239 E HA -0.044 4.306 4.350 -0.000 0.000 0.199 239 E C 0.418 177.196 176.600 0.297 0.000 1.069 239 E CA 0.482 56.999 56.400 0.195 0.000 0.876 239 E CB -0.415 29.386 29.700 0.167 0.000 0.843 239 E HN 0.322 nan 8.360 nan 0.000 0.530 240 I N 1.633 122.344 120.570 0.236 0.000 2.406 240 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 240 I C 0.106 176.312 176.117 0.147 0.000 0.999 240 I CA -0.647 60.775 61.300 0.203 0.000 1.124 240 I CB 1.745 39.826 38.000 0.134 0.000 1.289 240 I HN -0.277 nan 8.210 nan 0.000 0.441 241 D N 3.948 124.438 120.400 0.150 0.000 2.346 241 D HA 0.044 4.684 4.640 -0.000 0.000 0.206 241 D C 0.050 176.430 176.300 0.133 0.000 1.001 241 D CA 0.819 54.899 54.000 0.133 0.000 0.871 241 D CB 0.557 41.441 40.800 0.139 0.000 0.943 241 D HN 0.730 nan 8.370 nan 0.000 0.518 242 E N -0.779 119.517 120.200 0.160 0.000 2.392 242 E HA 0.357 4.707 4.350 -0.000 0.000 0.281 242 E C -1.398 175.318 176.600 0.193 0.000 1.088 242 E CA -0.817 55.671 56.400 0.147 0.000 0.850 242 E CB 1.244 31.038 29.700 0.157 0.000 1.267 242 E HN -0.054 nan 8.360 nan 0.000 0.438 243 I N 0.765 121.405 120.570 0.118 0.000 2.569 243 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 243 I C -1.614 174.515 176.117 0.020 0.000 1.088 243 I CA -0.674 60.721 61.300 0.160 0.000 1.047 243 I CB 1.501 39.585 38.000 0.139 0.000 1.237 243 I HN 0.497 nan 8.210 nan 0.000 0.421 244 K N 8.067 128.451 120.400 -0.026 0.000 2.182 244 K HA 0.675 4.995 4.320 -0.000 0.000 0.262 244 K C -1.241 175.336 176.600 -0.039 0.000 0.957 244 K CA -0.722 55.471 56.287 -0.156 0.000 0.842 244 K CB 2.268 34.497 32.500 -0.451 0.000 1.099 244 K HN 0.573 nan 8.250 nan 0.000 0.438 245 M N 1.035 120.611 119.600 -0.039 0.000 2.393 245 M HA 0.215 4.695 4.480 -0.000 0.000 0.299 245 M C -0.784 175.508 176.300 -0.013 0.000 1.103 245 M CA -0.627 54.672 55.300 -0.001 0.000 0.910 245 M CB 2.478 35.089 32.600 0.018 0.000 1.659 245 M HN 0.412 nan 8.290 nan 0.000 0.445 246 S N 4.264 119.962 115.700 -0.003 0.000 2.718 246 S HA 0.674 5.144 4.470 -0.000 0.000 0.294 246 S C -1.362 173.239 174.600 0.001 0.000 1.157 246 S CA -0.637 57.563 58.200 -0.001 0.000 1.121 246 S CB 0.252 63.453 63.200 0.003 0.000 1.015 246 S HN 0.650 nan 8.310 nan 0.000 0.479 247 L N 7.016 128.242 121.223 0.004 0.000 2.319 247 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 247 L C -2.266 174.606 176.870 0.004 0.000 1.005 247 L CA -2.112 52.724 54.840 -0.006 0.000 0.828 247 L CB 2.160 44.221 42.059 0.002 0.000 1.227 247 L HN 0.432 nan 8.230 nan 0.000 0.415 248 P HA 0.111 nan 4.420 nan 0.000 0.288 248 P C -1.059 176.211 177.300 -0.051 0.000 1.267 248 P CA -0.569 62.546 63.100 0.026 0.000 0.815 248 P CB 1.433 33.085 31.700 -0.080 0.000 0.989 249 N N 3.002 121.657 118.700 -0.074 0.000 2.719 249 N HA 0.061 4.801 4.740 -0.000 0.000 0.243 249 N C -0.298 174.976 175.510 -0.394 0.000 1.104 249 N CA -0.124 52.830 53.050 -0.160 0.000 0.981 249 N CB -0.172 38.259 38.487 -0.094 0.000 1.290 249 N HN 0.168 nan 8.380 nan 0.000 0.513 250 K N 3.081 123.336 120.400 -0.241 0.000 2.166 250 K HA 0.030 4.350 4.320 -0.000 0.000 0.273 250 K C -0.358 176.152 176.600 -0.151 0.000 1.095 250 K CA -0.207 55.936 56.287 -0.241 0.000 0.985 250 K CB -0.270 32.158 32.500 -0.121 0.000 1.172 250 K HN 0.561 nan 8.250 nan 0.000 0.401 251 H N 1.713 120.680 119.070 -0.171 0.000 3.125 251 H HA -0.047 4.509 4.556 -0.000 0.000 0.310 251 H C -0.355 174.630 175.328 -0.572 0.000 0.980 251 H CA 0.101 55.895 56.048 -0.424 0.000 1.422 251 H CB 0.164 29.509 29.762 -0.695 0.000 1.432 251 H HN 0.373 nan 8.280 nan 0.000 0.577 252 H N 3.336 122.175 119.070 -0.384 0.000 2.718 252 H HA 0.170 4.726 4.556 -0.000 0.000 0.295 252 H C -0.824 174.466 175.328 -0.063 0.000 1.051 252 H CA -0.643 55.277 56.048 -0.213 0.000 1.260 252 H CB -0.061 29.553 29.762 -0.247 0.000 1.403 252 H HN 0.456 nan 8.280 nan 0.000 0.488 253 F N 2.816 122.913 119.950 0.246 0.000 2.445 253 F HA 0.096 4.623 4.527 -0.000 0.000 0.359 253 F C 0.394 176.382 175.800 0.313 0.000 1.101 253 F CA -0.837 57.328 58.000 0.274 0.000 1.177 253 F CB 0.465 39.599 39.000 0.224 0.000 1.110 253 F HN 0.355 nan 8.300 nan 0.000 0.522 254 L N 5.587 127.029 121.223 0.366 0.000 2.500 254 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 254 L C -0.243 176.649 176.870 0.036 0.000 1.149 254 L CA 0.157 54.970 54.840 -0.045 0.000 0.897 254 L CB -0.009 42.004 42.059 -0.076 0.000 1.178 254 L HN 0.342 nan 8.230 nan 0.000 0.473 255 V N 4.544 124.452 119.914 -0.010 0.000 2.655 255 V HA 0.027 4.147 4.120 -0.000 0.000 0.300 255 V C 0.250 176.324 176.094 -0.034 0.000 1.044 255 V CA -0.359 61.956 62.300 0.025 0.000 1.095 255 V CB 1.033 32.882 31.823 0.044 0.000 0.952 255 V HN 0.768 nan 8.190 nan 0.000 0.485 256 D N 4.296 124.667 120.400 -0.047 0.000 2.365 256 D HA 0.230 4.870 4.640 -0.000 0.000 0.237 256 D C 0.481 176.668 176.300 -0.188 0.000 1.190 256 D CA 0.057 53.997 54.000 -0.100 0.000 0.867 256 D CB 0.655 41.395 40.800 -0.100 0.000 1.050 256 D HN 0.450 nan 8.370 nan 0.000 0.491 257 L N 3.037 124.164 121.223 -0.160 0.000 2.693 257 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 257 L C 1.949 178.679 176.870 -0.234 0.000 1.127 257 L CA -0.094 54.627 54.840 -0.198 0.000 0.914 257 L CB 0.067 42.124 42.059 -0.004 0.000 1.193 257 L HN 0.398 nan 8.230 nan 0.000 0.502 258 Q N 0.669 120.347 119.800 -0.203 0.000 2.170 258 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 258 Q C -0.539 175.344 176.000 -0.194 0.000 0.976 258 Q CA 1.402 57.118 55.803 -0.145 0.000 0.858 258 Q CB -0.788 27.888 28.738 -0.104 0.000 0.907 258 Q HN 0.422 nan 8.270 nan 0.000 0.433 259 P HA -0.156 nan 4.420 nan 0.000 0.221 259 P C 0.058 177.256 177.300 -0.169 0.000 1.145 259 P CA 1.197 64.085 63.100 -0.353 0.000 0.795 259 P CB 0.004 31.367 31.700 -0.562 0.000 0.775 260 F N -2.604 117.342 119.950 -0.006 0.000 2.641 260 F HA 0.394 4.921 4.527 -0.000 0.000 0.302 260 F C 1.541 177.339 175.800 -0.003 0.000 1.098 260 F CA -0.192 57.805 58.000 -0.005 0.000 1.318 260 F CB -0.142 38.855 39.000 -0.006 0.000 1.035 260 F HN -0.078 nan 8.300 nan 0.000 0.551 261 G N 1.088 109.943 108.800 0.091 0.000 2.143 261 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 261 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 261 G C -0.149 174.780 174.900 0.049 0.000 0.991 261 G CA -0.183 44.951 45.100 0.057 0.000 0.689 261 G HN 0.447 nan 8.290 nan 0.000 0.522 262 Q N 0.411 120.241 119.800 0.050 0.000 2.348 262 Q HA 0.550 4.890 4.340 -0.000 0.000 0.271 262 Q C -0.427 175.576 176.000 0.005 0.000 1.067 262 Q CA -0.712 55.115 55.803 0.040 0.000 0.839 262 Q CB 1.765 30.547 28.738 0.073 0.000 1.354 262 Q HN 0.453 nan 8.270 nan 0.000 0.447 263 D N 0.229 120.631 120.400 0.004 0.000 2.478 263 D HA 0.197 4.837 4.640 -0.000 0.000 0.263 263 D C -0.533 175.758 176.300 -0.015 0.000 1.153 263 D CA -0.657 53.337 54.000 -0.010 0.000 1.038 263 D CB 0.690 41.488 40.800 -0.003 0.000 1.120 263 D HN 0.354 nan 8.370 nan 0.000 0.564 264 N N -0.007 118.674 118.700 -0.031 0.000 2.707 264 N HA 0.219 4.959 4.740 -0.000 0.000 0.249 264 N C -2.631 172.845 175.510 -0.056 0.000 1.299 264 N CA -1.607 51.408 53.050 -0.058 0.000 0.769 264 N CB 1.226 39.653 38.487 -0.101 0.000 1.236 264 N HN 0.155 nan 8.380 nan 0.000 0.524 265 P HA 0.129 nan 4.420 nan 0.000 0.237 265 P C -0.794 176.516 177.300 0.017 0.000 1.701 265 P CA 0.042 63.145 63.100 0.004 0.000 0.955 265 P CB -0.587 31.125 31.700 0.020 0.000 1.937 266 N N 0.942 119.629 118.700 -0.022 0.000 2.738 266 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 266 N C 0.466 176.026 175.510 0.083 0.000 1.047 266 N CA 0.955 54.027 53.050 0.036 0.000 0.707 266 N CB -1.148 37.453 38.487 0.191 0.000 0.937 266 N HN 0.553 nan 8.380 nan 0.000 0.545 267 E N -1.034 119.080 120.200 -0.142 0.000 2.444 267 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 267 E C 0.132 176.724 176.600 -0.014 0.000 0.847 267 E CA 0.185 56.617 56.400 0.053 0.000 1.142 267 E CB 0.601 30.334 29.700 0.055 0.000 1.125 267 E HN 0.059 nan 8.360 nan 0.000 0.521 268 V N 3.041 122.801 119.914 -0.256 0.000 2.364 268 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 268 V C -0.757 175.176 176.094 -0.269 0.000 1.036 268 V CA -0.117 62.122 62.300 -0.102 0.000 0.880 268 V CB -0.100 31.706 31.823 -0.028 0.000 0.991 268 V HN 0.039 nan 8.190 nan 0.000 0.460 269 F N 3.347 123.395 119.950 0.163 0.000 2.579 269 F HA 0.518 5.045 4.527 -0.000 0.000 0.324 269 F C -0.386 175.566 175.800 0.252 0.000 1.058 269 F CA -1.151 56.975 58.000 0.210 0.000 0.944 269 F CB 1.730 40.861 39.000 0.219 0.000 1.245 269 F HN 0.486 nan 8.300 nan 0.000 0.477 270 Y N 1.460 121.962 120.300 0.338 0.000 2.342 270 Y HA 0.727 5.277 4.550 -0.000 0.000 0.338 270 Y C -0.749 175.234 175.900 0.138 0.000 0.965 270 Y CA -1.171 57.061 58.100 0.221 0.000 1.159 270 Y CB 0.944 39.542 38.460 0.230 0.000 1.157 270 Y HN 0.735 nan 8.280 nan 0.000 0.486 271 A N 5.919 128.644 122.820 -0.157 0.000 2.391 271 A HA 0.657 4.977 4.320 -0.000 0.000 0.316 271 A C 0.062 177.286 177.584 -0.599 0.000 1.381 271 A CA -0.142 51.536 52.037 -0.598 0.000 0.998 271 A CB -0.659 18.058 19.000 -0.472 0.000 1.147 271 A HN 0.964 nan 8.150 nan 0.000 0.545 272 A N 2.529 124.904 122.820 -0.742 0.000 2.407 272 A HA 0.446 4.766 4.320 -0.000 0.000 0.248 272 A C 0.537 178.020 177.584 -0.169 0.000 1.082 272 A CA -0.272 51.490 52.037 -0.458 0.000 0.785 272 A CB 0.213 19.137 19.000 -0.127 0.000 1.020 272 A HN 0.763 nan 8.150 nan 0.000 0.489 273 D N 0.619 121.005 120.400 -0.025 0.000 2.165 273 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 273 D C 0.476 176.824 176.300 0.080 0.000 0.983 273 D CA 1.216 55.216 54.000 -0.000 0.000 0.881 273 D CB 0.077 40.901 40.800 0.039 0.000 1.028 273 D HN 0.612 nan 8.370 nan 0.000 0.457 274 R N 0.515 121.104 120.500 0.147 0.000 2.744 274 R HA 0.484 4.824 4.340 -0.000 0.000 0.279 274 R C -2.163 174.240 176.300 0.172 0.000 0.977 274 R CA -1.313 54.919 56.100 0.221 0.000 0.906 274 R CB 2.087 32.504 30.300 0.196 0.000 1.197 274 R HN 0.104 nan 8.270 nan 0.000 0.463 275 P HA 0.253 nan 4.420 nan 0.000 0.277 275 P C -1.486 175.916 177.300 0.169 0.000 1.271 275 P CA -0.276 62.879 63.100 0.092 0.000 0.795 275 P CB 0.552 32.262 31.700 0.016 0.000 1.101 276 Y N -3.509 116.777 120.300 -0.024 0.000 2.562 276 Y HA 0.655 5.205 4.550 -0.000 0.000 0.345 276 Y C 0.030 175.858 175.900 -0.120 0.000 1.045 276 Y CA -1.530 56.440 58.100 -0.215 0.000 1.028 276 Y CB 0.499 38.797 38.460 -0.269 0.000 1.297 276 Y HN 0.544 nan 8.280 nan 0.000 0.463 277 G N 1.407 110.156 108.800 -0.086 0.000 2.503 277 G HA2 0.445 4.405 3.960 -0.000 0.000 0.257 277 G HA3 0.445 4.405 3.960 -0.000 0.000 0.257 277 G C -1.709 173.196 174.900 0.008 0.000 1.214 277 G CA -0.520 44.570 45.100 -0.015 0.000 0.839 277 G HN 0.746 nan 8.290 nan 0.000 0.559 278 L N 2.246 123.457 121.223 -0.020 0.000 2.427 278 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 278 L C -1.160 175.709 176.870 -0.001 0.000 0.989 278 L CA -0.749 54.106 54.840 0.026 0.000 0.865 278 L CB 1.403 43.473 42.059 0.018 0.000 1.209 278 L HN 0.301 nan 8.230 nan 0.000 0.430 279 I N 4.390 124.961 120.570 0.002 0.000 2.312 279 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 279 I C -0.151 175.967 176.117 0.003 0.000 1.008 279 I CA -0.023 61.275 61.300 -0.004 0.000 1.226 279 I CB 1.344 39.338 38.000 -0.010 0.000 1.371 279 I HN 0.551 nan 8.210 nan 0.000 0.468 280 E N 5.742 125.940 120.200 -0.003 0.000 2.266 280 E HA 0.910 5.260 4.350 -0.000 0.000 0.268 280 E C -1.128 175.463 176.600 -0.015 0.000 0.879 280 E CA -1.215 55.178 56.400 -0.012 0.000 0.762 280 E CB 2.609 32.295 29.700 -0.022 0.000 1.199 280 E HN 0.562 nan 8.360 nan 0.000 0.422 281 A N 1.545 124.352 122.820 -0.022 0.000 2.612 281 A HA 0.645 4.965 4.320 -0.000 0.000 0.293 281 A C -1.079 176.474 177.584 -0.051 0.000 1.075 281 A CA -0.753 51.273 52.037 -0.018 0.000 0.680 281 A CB 2.081 21.100 19.000 0.032 0.000 1.279 281 A HN 0.414 nan 8.150 nan 0.000 0.411 282 T N 2.393 116.913 114.554 -0.058 0.000 2.770 282 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 282 T C -0.494 174.192 174.700 -0.024 0.000 0.988 282 T CA -0.210 61.834 62.100 -0.093 0.000 0.957 282 T CB 0.453 69.228 68.868 -0.155 0.000 0.930 282 T HN 0.414 nan 8.240 nan 0.000 0.443 283 I N 4.881 125.437 120.570 -0.023 0.000 2.362 283 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 283 I C 0.252 176.368 176.117 -0.002 0.000 0.994 283 I CA -0.769 60.523 61.300 -0.014 0.000 1.158 283 I CB 1.186 39.133 38.000 -0.090 0.000 1.315 283 I HN 0.726 nan 8.210 nan 0.000 0.451 284 Q N 5.002 124.816 119.800 0.022 0.000 2.484 284 Q HA 0.622 4.962 4.340 -0.000 0.000 0.285 284 Q C -0.494 175.534 176.000 0.046 0.000 1.097 284 Q CA -1.156 54.673 55.803 0.043 0.000 0.802 284 Q CB 2.275 31.048 28.738 0.059 0.000 1.444 284 Q HN 0.482 nan 8.270 nan 0.000 0.429 285 R N 1.211 121.746 120.500 0.058 0.000 2.401 285 R HA 0.029 4.369 4.340 -0.000 0.000 0.299 285 R C -0.266 176.069 176.300 0.057 0.000 1.064 285 R CA -0.015 56.117 56.100 0.054 0.000 1.000 285 R CB 0.641 30.980 30.300 0.064 0.000 0.973 285 R HN 0.708 nan 8.270 nan 0.000 0.438 286 E N 2.716 122.947 120.200 0.051 0.000 2.529 286 E HA -0.058 4.292 4.350 -0.000 0.000 0.259 286 E C 0.549 177.180 176.600 0.051 0.000 0.966 286 E CA 1.383 57.813 56.400 0.051 0.000 0.937 286 E CB 0.311 30.039 29.700 0.045 0.000 0.923 286 E HN 0.921 nan 8.360 nan 0.000 0.468 287 G N 3.064 111.895 108.800 0.052 0.000 2.199 287 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 287 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 287 G C 0.269 175.207 174.900 0.063 0.000 0.982 287 G CA 0.444 45.575 45.100 0.053 0.000 0.632 287 G HN 0.820 nan 8.290 nan 0.000 0.529 288 S N -0.141 115.603 115.700 0.073 0.000 2.614 288 S HA 0.586 5.056 4.470 -0.000 0.000 0.265 288 S C 0.555 175.217 174.600 0.102 0.000 1.303 288 S CA 0.153 58.409 58.200 0.092 0.000 1.000 288 S CB 1.525 64.787 63.200 0.103 0.000 0.935 288 S HN 0.748 nan 8.310 nan 0.000 0.551 289 R N 0.182 120.758 120.500 0.128 0.000 2.640 289 R HA 0.286 4.626 4.340 -0.000 0.000 0.270 289 R C 1.017 177.409 176.300 0.154 0.000 1.024 289 R CA 0.545 56.729 56.100 0.140 0.000 1.085 289 R CB 0.075 30.485 30.300 0.182 0.000 0.963 289 R HN 0.871 nan 8.270 nan 0.000 0.426 290 A N 2.757 125.653 122.820 0.127 0.000 2.014 290 A HA 0.107 4.427 4.320 -0.000 0.000 0.210 290 A C 0.890 178.560 177.584 0.143 0.000 1.188 290 A CA 1.174 53.279 52.037 0.113 0.000 0.731 290 A CB 0.055 19.098 19.000 0.072 0.000 0.858 290 A HN 0.873 nan 8.150 nan 0.000 0.464 291 D N -0.698 119.797 120.400 0.159 0.000 2.749 291 D HA 0.437 5.077 4.640 -0.000 0.000 0.338 291 D C -0.250 176.184 176.300 0.224 0.000 1.236 291 D CA -0.508 53.603 54.000 0.185 0.000 0.845 291 D CB -0.617 40.246 40.800 0.106 0.000 1.080 291 D HN 0.584 nan 8.370 nan 0.000 0.497 292 H N 0.526 119.755 119.070 0.264 0.000 2.928 292 H HA 0.228 4.784 4.556 -0.000 0.000 0.338 292 H C -1.484 173.914 175.328 0.116 0.000 1.047 292 H CA -0.539 55.603 56.048 0.156 0.000 1.435 292 H CB 1.712 31.533 29.762 0.098 0.000 1.428 292 H HN 0.077 nan 8.280 nan 0.000 0.590 293 P HA -0.156 nan 4.420 nan 0.000 0.219 293 P C 1.612 178.955 177.300 0.071 0.000 1.146 293 P CA 1.007 64.099 63.100 -0.013 0.000 0.808 293 P CB 0.108 31.736 31.700 -0.121 0.000 0.779 294 I N -1.875 118.801 120.570 0.176 0.000 2.423 294 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 294 I C 1.339 177.333 176.117 -0.205 0.000 1.151 294 I CA 1.397 62.636 61.300 -0.102 0.000 1.421 294 I CB -0.168 37.623 38.000 -0.349 0.000 1.079 294 I HN 0.019 nan 8.210 nan 0.000 0.431 295 W N -0.157 121.199 121.300 0.092 0.000 2.595 295 W HA -0.069 4.591 4.660 -0.000 0.000 0.257 295 W C 2.519 179.050 176.519 0.020 0.000 1.267 295 W CA 0.267 57.634 57.345 0.038 0.000 1.300 295 W CB -0.075 29.412 29.460 0.045 0.000 1.120 295 W HN 0.039 nan 8.180 nan 0.000 0.618 296 S N -0.654 115.166 115.700 0.200 0.000 2.431 296 S HA 0.107 4.577 4.470 -0.000 0.000 0.210 296 S C 1.123 175.756 174.600 0.055 0.000 1.013 296 S CA 0.677 58.947 58.200 0.117 0.000 0.920 296 S CB -1.202 62.051 63.200 0.088 0.000 0.882 296 S HN 0.417 nan 8.310 nan 0.000 0.567 297 N N 0.000 118.713 118.700 0.022 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667