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_B 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 -0.005 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 12 K N 2.081 122.478 120.400 -0.005 0.000 2.284 12 K HA 0.738 5.058 4.320 -0.000 0.000 0.287 12 K C -0.127 176.468 176.600 -0.007 0.000 1.081 12 K CA -0.392 55.891 56.287 -0.006 0.000 0.910 12 K CB 0.447 32.943 32.500 -0.006 0.000 1.088 12 K HN 0.743 nan 8.250 nan 0.000 0.478 13 V N 3.266 123.176 119.914 -0.007 0.000 2.461 13 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 13 V C 0.134 176.222 176.094 -0.010 0.000 1.047 13 V CA -0.572 61.724 62.300 -0.008 0.000 0.955 13 V CB 1.296 33.116 31.823 -0.006 0.000 0.988 13 V HN 0.630 nan 8.190 nan 0.000 0.471 14 V N 5.511 125.417 119.914 -0.014 0.000 2.960 14 V HA 0.468 4.587 4.120 -0.000 0.000 0.315 14 V C -0.324 175.754 176.094 -0.028 0.000 1.087 14 V CA -0.886 61.402 62.300 -0.019 0.000 0.982 14 V CB 2.241 34.053 31.823 -0.018 0.000 1.039 14 V HN 0.622 nan 8.190 nan 0.000 0.437 15 L N 3.134 124.332 121.223 -0.042 0.000 2.265 15 L HA 0.658 4.998 4.340 -0.000 0.000 0.288 15 L C 0.507 177.333 176.870 -0.074 0.000 1.058 15 L CA 0.553 55.348 54.840 -0.076 0.000 0.809 15 L CB 0.512 42.502 42.059 -0.115 0.000 1.179 15 L HN 0.808 nan 8.230 nan 0.000 0.429 16 G N 4.599 113.358 108.800 -0.069 0.000 2.882 16 G HA2 0.206 4.166 3.960 -0.000 0.000 0.164 16 G HA3 0.206 4.166 3.960 -0.000 0.000 0.164 16 G C -0.458 174.409 174.900 -0.056 0.000 1.429 16 G CA -0.526 44.544 45.100 -0.050 0.000 1.059 16 G HN 0.694 nan 8.290 nan 0.000 0.581 17 Q N 0.310 120.090 119.800 -0.033 0.000 2.349 17 Q HA 0.259 4.599 4.340 -0.000 0.000 0.287 17 Q C -0.450 175.535 176.000 -0.025 0.000 1.044 17 Q CA 0.754 56.544 55.803 -0.020 0.000 0.918 17 Q CB 0.377 29.110 28.738 -0.010 0.000 1.242 17 Q HN 0.663 nan 8.270 nan 0.000 0.405 18 N N 0.095 118.797 118.700 0.003 0.000 2.598 18 N HA 0.384 5.124 4.740 -0.000 0.000 0.263 18 N C -1.915 173.665 175.510 0.115 0.000 1.254 18 N CA -0.941 52.126 53.050 0.028 0.000 0.863 18 N CB 1.465 39.908 38.487 -0.074 0.000 1.586 18 N HN 0.566 nan 8.380 nan 0.000 0.491 19 Q N -0.677 119.196 119.800 0.122 0.000 2.527 19 Q HA 0.539 4.879 4.340 -0.000 0.000 0.280 19 Q C -1.907 174.165 176.000 0.120 0.000 0.977 19 Q CA -1.102 54.774 55.803 0.122 0.000 0.837 19 Q CB 1.889 30.621 28.738 -0.011 0.000 1.454 19 Q HN 0.798 nan 8.270 nan 0.000 0.387 20 Y N -1.170 119.020 120.300 -0.184 0.000 2.609 20 Y HA 0.907 5.457 4.550 -0.000 0.000 0.336 20 Y C -0.672 175.064 175.900 -0.272 0.000 1.129 20 Y CA -0.073 57.890 58.100 -0.228 0.000 1.040 20 Y CB 1.484 39.774 38.460 -0.283 0.000 1.310 20 Y HN 1.128 nan 8.280 nan 0.000 0.460 21 G N 1.637 110.121 108.800 -0.526 0.000 2.336 21 G HA2 0.387 4.347 3.960 -0.000 0.000 0.286 21 G HA3 0.387 4.347 3.960 -0.000 0.000 0.286 21 G C -2.207 172.515 174.900 -0.297 0.000 1.269 21 G CA -1.199 43.545 45.100 -0.594 0.000 0.873 21 G HN 0.630 nan 8.290 nan 0.000 0.494 22 K N 0.361 120.606 120.400 -0.259 0.000 2.240 22 K HA 0.775 5.095 4.320 -0.000 0.000 0.271 22 K C 0.087 176.609 176.600 -0.129 0.000 1.018 22 K CA 0.196 56.395 56.287 -0.147 0.000 0.874 22 K CB 1.120 33.558 32.500 -0.104 0.000 1.098 22 K HN 1.002 nan 8.250 nan 0.000 0.458 23 A N 3.708 126.472 122.820 -0.094 0.000 2.312 23 A HA 0.415 4.734 4.320 -0.000 0.000 0.328 23 A C -0.744 176.817 177.584 -0.038 0.000 1.158 23 A CA -0.347 51.644 52.037 -0.077 0.000 0.821 23 A CB 0.108 19.066 19.000 -0.070 0.000 1.170 23 A HN 0.941 nan 8.150 nan 0.000 0.490 24 E N -0.078 120.104 120.200 -0.029 0.000 2.246 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.211 24 E C -0.820 175.797 176.600 0.027 0.000 1.278 24 E CA 0.393 56.797 56.400 0.007 0.000 0.694 24 E CB -1.524 28.189 29.700 0.021 0.000 1.166 24 E HN 0.396 nan 8.360 nan 0.000 0.370 25 V N 2.135 122.053 119.914 0.007 0.000 2.389 25 V HA 0.105 4.225 4.120 -0.000 0.000 0.264 25 V C 0.879 177.003 176.094 0.050 0.000 1.049 25 V CA -0.124 62.189 62.300 0.021 0.000 0.932 25 V CB 0.875 32.646 31.823 -0.087 0.000 1.011 25 V HN 0.192 nan 8.190 nan 0.000 0.475 26 R N 5.217 125.799 120.500 0.136 0.000 2.248 26 R HA 0.390 4.730 4.340 -0.000 0.000 0.328 26 R C -0.673 175.757 176.300 0.218 0.000 1.067 26 R CA -0.381 55.822 56.100 0.171 0.000 0.924 26 R CB 1.087 31.490 30.300 0.172 0.000 1.013 26 R HN 0.458 nan 8.270 nan 0.000 0.454 27 L N 3.969 125.290 121.223 0.163 0.000 2.362 27 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 27 L C -1.203 175.756 176.870 0.147 0.000 0.998 27 L CA -0.764 54.188 54.840 0.187 0.000 0.820 27 L CB 2.270 44.347 42.059 0.030 0.000 1.270 27 L HN 0.212 nan 8.230 nan 0.000 0.415 28 V N 5.013 125.009 119.914 0.136 0.000 2.407 28 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 28 V C -0.428 175.674 176.094 0.013 0.000 1.018 28 V CA -0.737 61.594 62.300 0.050 0.000 0.842 28 V CB 1.866 33.692 31.823 0.004 0.000 0.996 28 V HN 0.745 nan 8.190 nan 0.000 0.426 29 K N 4.633 125.013 120.400 -0.033 0.000 2.265 29 K HA 0.644 4.964 4.320 -0.000 0.000 0.267 29 K C -1.166 175.331 176.600 -0.170 0.000 0.994 29 K CA -0.303 55.934 56.287 -0.084 0.000 0.860 29 K CB 1.589 34.017 32.500 -0.119 0.000 1.099 29 K HN 0.393 nan 8.250 nan 0.000 0.448 30 V N 4.046 123.865 119.914 -0.157 0.000 2.427 30 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 30 V C -0.325 175.649 176.094 -0.199 0.000 1.034 30 V CA -0.687 61.500 62.300 -0.188 0.000 0.893 30 V CB 1.812 33.536 31.823 -0.166 0.000 0.982 30 V HN 0.849 nan 8.190 nan 0.000 0.452 31 T N 5.684 120.119 114.554 -0.198 0.000 2.756 31 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 31 T C 0.162 174.729 174.700 -0.221 0.000 0.985 31 T CA -0.561 61.430 62.100 -0.181 0.000 0.955 31 T CB 0.403 69.185 68.868 -0.144 0.000 0.930 31 T HN 0.832 nan 8.240 nan 0.000 0.451 32 R N 1.504 121.847 120.500 -0.263 0.000 2.593 32 R HA 0.247 4.587 4.340 -0.000 0.000 0.258 32 R C 0.112 176.326 176.300 -0.143 0.000 1.410 32 R CA -0.620 55.270 56.100 -0.350 0.000 1.537 32 R CB -0.881 28.921 30.300 -0.831 0.000 1.362 32 R HN 0.443 nan 8.270 nan 0.000 0.734 33 N N -0.240 118.417 118.700 -0.071 0.000 2.376 33 N HA -0.087 4.653 4.740 -0.000 0.000 0.177 33 N C 0.489 176.000 175.510 0.002 0.000 1.024 33 N CA 0.927 53.956 53.050 -0.035 0.000 0.893 33 N CB 0.313 38.781 38.487 -0.033 0.000 0.980 33 N HN 0.498 nan 8.380 nan 0.000 0.439 34 T N -4.595 109.977 114.554 0.030 0.000 2.927 34 T HA 0.711 5.061 4.350 -0.000 0.000 0.286 34 T C 0.936 175.720 174.700 0.141 0.000 1.040 34 T CA -0.569 61.569 62.100 0.063 0.000 1.010 34 T CB 1.564 70.463 68.868 0.053 0.000 1.177 34 T HN 0.043 nan 8.240 nan 0.000 0.546 35 A N 0.172 123.073 122.820 0.135 0.000 2.168 35 A HA 0.162 4.482 4.320 -0.000 0.000 0.215 35 A C 1.558 179.268 177.584 0.210 0.000 1.152 35 A CA 0.576 52.719 52.037 0.177 0.000 0.716 35 A CB -0.630 18.418 19.000 0.080 0.000 0.794 35 A HN 0.660 nan 8.150 nan 0.000 0.465 36 R N 1.600 122.211 120.500 0.185 0.000 2.608 36 R HA 0.180 4.520 4.340 -0.000 0.000 0.277 36 R C -0.654 175.826 176.300 0.300 0.000 1.341 36 R CA -0.125 56.076 56.100 0.168 0.000 1.199 36 R CB -1.242 29.116 30.300 0.097 0.000 1.156 36 R HN 0.634 nan 8.270 nan 0.000 0.558 37 H N 1.955 121.134 119.070 0.180 0.000 2.732 37 H HA 0.129 4.685 4.556 -0.000 0.000 0.351 37 H C -0.103 175.381 175.328 0.260 0.000 1.090 37 H CA -0.310 55.869 56.048 0.218 0.000 1.431 37 H CB 1.075 31.024 29.762 0.311 0.000 1.447 37 H HN 0.402 nan 8.280 nan 0.000 0.582 38 E N 2.391 122.705 120.200 0.189 0.000 2.227 38 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 38 E C -0.393 176.111 176.600 -0.161 0.000 0.907 38 E CA -0.802 55.626 56.400 0.046 0.000 0.786 38 E CB 2.588 32.281 29.700 -0.011 0.000 1.191 38 E HN 0.348 nan 8.360 nan 0.000 0.411 39 I N 1.666 122.060 120.570 -0.294 0.000 2.509 39 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 39 I C -0.257 175.725 176.117 -0.224 0.000 1.020 39 I CA -0.599 60.450 61.300 -0.418 0.000 1.088 39 I CB 1.595 39.081 38.000 -0.857 0.000 1.267 39 I HN 0.351 nan 8.210 nan 0.000 0.430 40 Q N 3.720 123.402 119.800 -0.196 0.000 2.290 40 Q HA 0.347 4.687 4.340 -0.000 0.000 0.269 40 Q C -1.372 174.623 176.000 -0.008 0.000 1.016 40 Q CA -0.663 55.084 55.803 -0.095 0.000 0.754 40 Q CB 2.818 31.427 28.738 -0.215 0.000 1.247 40 Q HN 0.393 nan 8.270 nan 0.000 0.451 41 D N 3.644 124.100 120.400 0.093 0.000 2.408 41 D HA 0.540 5.180 4.640 -0.000 0.000 0.243 41 D C -1.282 175.083 176.300 0.108 0.000 1.075 41 D CA -0.244 53.883 54.000 0.211 0.000 0.832 41 D CB 0.917 42.036 40.800 0.532 0.000 1.162 41 D HN 0.448 nan 8.370 nan 0.000 0.515 42 L N 2.845 124.117 121.223 0.080 0.000 2.350 42 L HA 0.499 4.839 4.340 -0.000 0.000 0.260 42 L C 0.011 176.887 176.870 0.009 0.000 1.015 42 L CA -0.955 53.836 54.840 -0.082 0.000 0.821 42 L CB 2.438 44.441 42.059 -0.093 0.000 1.370 42 L HN 0.293 nan 8.230 nan 0.000 0.416 43 N N 1.006 119.648 118.700 -0.097 0.000 2.626 43 N HA 0.426 5.166 4.740 -0.000 0.000 0.249 43 N C -1.522 173.960 175.510 -0.047 0.000 1.021 43 N CA -0.336 52.728 53.050 0.023 0.000 0.886 43 N CB 1.420 39.970 38.487 0.105 0.000 1.149 43 N HN 0.258 nan 8.380 nan 0.000 0.517 44 V N 2.242 122.139 119.914 -0.029 0.000 2.509 44 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 44 V C 0.381 176.445 176.094 -0.051 0.000 1.047 44 V CA -0.141 62.135 62.300 -0.040 0.000 0.952 44 V CB 1.506 33.317 31.823 -0.020 0.000 0.988 44 V HN 0.511 nan 8.190 nan 0.000 0.469 45 T N 3.293 117.811 114.554 -0.060 0.000 2.841 45 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 45 T C -0.447 174.180 174.700 -0.123 0.000 0.991 45 T CA -0.358 61.684 62.100 -0.096 0.000 0.966 45 T CB 1.451 70.252 68.868 -0.111 0.000 0.962 45 T HN 0.729 nan 8.240 nan 0.000 0.438 46 S N 3.730 119.322 115.700 -0.180 0.000 2.519 46 S HA 0.590 5.060 4.470 -0.000 0.000 0.309 46 S C -1.209 173.070 174.600 -0.534 0.000 1.100 46 S CA -0.628 57.392 58.200 -0.301 0.000 1.059 46 S CB 0.781 63.957 63.200 -0.040 0.000 1.008 46 S HN 0.667 nan 8.310 nan 0.000 0.478 47 Q N 3.501 122.805 119.800 -0.827 0.000 2.331 47 Q HA 0.548 4.888 4.340 -0.000 0.000 0.272 47 Q C -1.270 174.259 176.000 -0.785 0.000 1.062 47 Q CA -0.759 54.620 55.803 -0.708 0.000 0.806 47 Q CB 2.298 30.738 28.738 -0.496 0.000 1.312 47 Q HN 0.639 nan 8.270 nan 0.000 0.431 48 L N 1.357 122.224 121.223 -0.594 0.000 2.334 48 L HA 0.694 5.034 4.340 -0.000 0.000 0.272 48 L C -0.266 176.688 176.870 0.140 0.000 1.020 48 L CA -0.907 53.792 54.840 -0.234 0.000 0.812 48 L CB 1.481 43.477 42.059 -0.104 0.000 1.264 48 L HN 0.409 nan 8.230 nan 0.000 0.439 49 R N 0.237 120.882 120.500 0.240 0.000 2.686 49 R HA 0.826 5.166 4.340 -0.000 0.000 0.283 49 R C -0.349 176.059 176.300 0.180 0.000 0.978 49 R CA -0.495 55.779 56.100 0.289 0.000 0.897 49 R CB 2.307 32.661 30.300 0.090 0.000 1.192 49 R HN 0.884 nan 8.270 nan 0.000 0.457 50 G N 0.830 109.609 108.800 -0.036 0.000 2.452 50 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.224 50 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.224 50 G C -1.764 172.856 174.900 -0.466 0.000 1.208 50 G CA -0.675 44.257 45.100 -0.280 0.000 0.946 50 G HN 0.516 nan 8.290 nan 0.000 0.481 51 D N 0.281 120.410 120.400 -0.452 0.000 2.441 51 D HA 0.556 5.196 4.640 -0.000 0.000 0.221 51 D C -0.320 175.790 176.300 -0.317 0.000 1.156 51 D CA -0.466 53.392 54.000 -0.238 0.000 0.896 51 D CB -0.325 40.493 40.800 0.029 0.000 1.028 51 D HN 0.217 nan 8.370 nan 0.000 0.509 52 F N 2.156 122.193 119.950 0.145 0.000 2.850 52 F HA 0.206 4.733 4.527 -0.000 0.000 0.329 52 F C 1.699 177.554 175.800 0.091 0.000 1.182 52 F CA -0.635 57.429 58.000 0.106 0.000 1.270 52 F CB 0.660 39.745 39.000 0.143 0.000 0.979 52 F HN 0.269 nan 8.300 nan 0.000 0.506 53 E N 1.835 122.096 120.200 0.101 0.000 2.051 53 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 53 E C 2.281 178.901 176.600 0.033 0.000 0.991 53 E CA 1.821 58.244 56.400 0.039 0.000 0.799 53 E CB -0.040 29.650 29.700 -0.017 0.000 0.748 53 E HN 0.348 nan 8.360 nan 0.000 0.449 54 A N 0.639 123.428 122.820 -0.050 0.000 1.898 54 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 54 A C 2.428 179.969 177.584 -0.072 0.000 1.181 54 A CA 1.907 53.887 52.037 -0.095 0.000 0.620 54 A CB -0.974 17.901 19.000 -0.208 0.000 0.819 54 A HN 0.379 nan 8.150 nan 0.000 0.442 55 A N -0.800 121.985 122.820 -0.057 0.000 1.940 55 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 55 A C 1.949 179.434 177.584 -0.164 0.000 1.176 55 A CA 2.054 54.013 52.037 -0.130 0.000 0.631 55 A CB -0.755 18.138 19.000 -0.178 0.000 0.814 55 A HN 0.680 nan 8.150 nan 0.000 0.446 56 H N -0.800 118.224 119.070 -0.076 0.000 2.384 56 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 56 H C 2.589 177.883 175.328 -0.057 0.000 1.057 56 H CA 2.033 58.042 56.048 -0.064 0.000 1.370 56 H CB -0.102 29.638 29.762 -0.036 0.000 1.417 56 H HN 0.645 nan 8.280 nan 0.000 0.527 57 T N -2.981 111.615 114.554 0.069 0.000 3.035 57 T HA 0.247 4.597 4.350 -0.000 0.000 0.259 57 T C 1.845 176.534 174.700 -0.019 0.000 1.078 57 T CA 0.601 62.711 62.100 0.017 0.000 1.132 57 T CB 0.128 69.001 68.868 0.008 0.000 0.900 57 T HN 0.277 nan 8.240 nan 0.000 0.480 58 A N 0.229 123.026 122.820 -0.039 0.000 2.419 58 A HA 0.699 5.019 4.320 -0.000 0.000 0.233 58 A C 1.829 179.371 177.584 -0.070 0.000 1.217 58 A CA 0.470 52.474 52.037 -0.054 0.000 0.944 58 A CB -0.318 18.645 19.000 -0.061 0.000 1.025 58 A HN 1.291 nan 8.150 nan 0.000 0.524 59 G N 0.510 109.257 108.800 -0.088 0.000 2.147 59 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 59 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 59 G C -0.150 174.684 174.900 -0.111 0.000 1.005 59 G CA 0.432 45.467 45.100 -0.107 0.000 0.713 59 G HN 0.719 nan 8.290 nan 0.000 0.515 60 D N 0.263 120.592 120.400 -0.119 0.000 2.365 60 D HA 0.339 4.979 4.640 -0.000 0.000 0.237 60 D C 1.104 177.310 176.300 -0.156 0.000 1.190 60 D CA -0.663 53.259 54.000 -0.130 0.000 0.867 60 D CB 0.061 40.775 40.800 -0.143 0.000 1.050 60 D HN 0.093 nan 8.370 nan 0.000 0.491 61 N N 3.225 121.844 118.700 -0.135 0.000 2.313 61 N HA 0.059 4.799 4.740 -0.000 0.000 0.207 61 N C 1.217 176.661 175.510 -0.109 0.000 1.141 61 N CA 0.092 53.061 53.050 -0.136 0.000 0.830 61 N CB 0.714 39.129 38.487 -0.120 0.000 1.008 61 N HN 0.510 nan 8.380 nan 0.000 0.481 62 A N 0.131 122.874 122.820 -0.127 0.000 2.024 62 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 62 A C 1.421 178.911 177.584 -0.156 0.000 1.164 62 A CA 1.352 53.326 52.037 -0.104 0.000 0.643 62 A CB -0.392 18.542 19.000 -0.111 0.000 0.806 62 A HN 0.242 nan 8.150 nan 0.000 0.451 63 H N -1.524 117.267 119.070 -0.464 0.000 2.553 63 H HA 0.230 4.786 4.556 -0.000 0.000 0.265 63 H C 0.135 175.427 175.328 -0.060 0.000 0.964 63 H CA -0.093 55.511 56.048 -0.740 0.000 1.156 63 H CB 0.029 29.388 29.762 -0.671 0.000 1.411 63 H HN 0.154 nan 8.280 nan 0.000 0.558 64 V N 2.575 122.498 119.914 0.016 0.000 2.287 64 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 64 V C 0.239 176.380 176.094 0.079 0.000 1.165 64 V CA -0.416 61.852 62.300 -0.054 0.000 1.088 64 V CB -0.131 31.540 31.823 -0.254 0.000 1.242 64 V HN -0.008 nan 8.190 nan 0.000 0.497 65 V N 5.165 125.189 119.914 0.184 0.000 2.458 65 V HA 0.147 4.267 4.120 -0.000 0.000 0.287 65 V C 1.243 177.396 176.094 0.099 0.000 1.009 65 V CA 0.092 62.418 62.300 0.043 0.000 1.091 65 V CB 0.259 31.969 31.823 -0.188 0.000 0.960 65 V HN 0.923 nan 8.190 nan 0.000 0.476 66 A N 4.686 127.550 122.820 0.074 0.000 2.587 66 A HA 0.170 4.490 4.320 -0.000 0.000 0.235 66 A C 1.712 179.309 177.584 0.021 0.000 1.044 66 A CA 0.571 52.645 52.037 0.062 0.000 0.754 66 A CB 0.036 19.065 19.000 0.049 0.000 0.968 66 A HN 1.168 nan 8.150 nan 0.000 0.509 67 T N -0.487 114.075 114.554 0.015 0.000 2.915 67 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 67 T C 1.221 175.899 174.700 -0.036 0.000 1.071 67 T CA 1.849 63.907 62.100 -0.070 0.000 1.132 67 T CB -0.366 68.469 68.868 -0.054 0.000 0.878 67 T HN 0.726 nan 8.240 nan 0.000 0.479 68 D N 1.090 121.493 120.400 0.005 0.000 2.144 68 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 68 D C 2.145 178.474 176.300 0.048 0.000 0.978 68 D CA 1.397 55.414 54.000 0.028 0.000 0.833 68 D CB -0.359 40.461 40.800 0.033 0.000 0.961 68 D HN 0.387 nan 8.370 nan 0.000 0.470 69 T N -0.250 114.337 114.554 0.055 0.000 2.821 69 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 69 T C 1.862 176.629 174.700 0.112 0.000 1.046 69 T CA 0.986 63.143 62.100 0.096 0.000 1.139 69 T CB -0.203 68.744 68.868 0.132 0.000 0.871 69 T HN 0.271 nan 8.240 nan 0.000 0.454 70 Q N 0.681 120.510 119.800 0.048 0.000 2.084 70 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 70 Q C 2.414 178.426 176.000 0.020 0.000 0.978 70 Q CA 1.206 57.026 55.803 0.028 0.000 0.844 70 Q CB -0.167 28.414 28.738 -0.262 0.000 0.898 70 Q HN 0.425 nan 8.270 nan 0.000 0.426 71 K N 0.685 121.087 120.400 0.003 0.000 2.063 71 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 71 K C 1.609 178.262 176.600 0.089 0.000 1.048 71 K CA 1.393 57.695 56.287 0.025 0.000 0.928 71 K CB 0.043 32.596 32.500 0.087 0.000 0.713 71 K HN 0.145 nan 8.250 nan 0.000 0.442 72 N N 0.276 119.047 118.700 0.117 0.000 2.166 72 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 72 N C 1.627 177.163 175.510 0.044 0.000 1.019 72 N CA 1.684 54.820 53.050 0.144 0.000 0.856 72 N CB -0.602 37.947 38.487 0.103 0.000 0.993 72 N HN 0.252 nan 8.380 nan 0.000 0.426 73 T N 0.802 115.311 114.554 -0.075 0.000 2.833 73 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 73 T C 2.166 176.569 174.700 -0.496 0.000 1.054 73 T CA 0.566 62.423 62.100 -0.404 0.000 1.135 73 T CB -0.208 68.365 68.868 -0.491 0.000 0.869 73 T HN -0.024 nan 8.240 nan 0.000 0.466 74 V N 0.387 120.138 119.914 -0.271 0.000 2.295 74 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 74 V C 2.119 178.188 176.094 -0.043 0.000 1.049 74 V CA 1.621 63.787 62.300 -0.222 0.000 1.024 74 V CB -0.712 30.919 31.823 -0.320 0.000 0.648 74 V HN 0.478 nan 8.190 nan 0.000 0.447 75 Y N 0.475 120.829 120.300 0.089 0.000 2.242 75 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 75 Y C 2.489 178.466 175.900 0.129 0.000 1.137 75 Y CA 1.000 59.165 58.100 0.110 0.000 1.181 75 Y CB -1.055 37.443 38.460 0.063 0.000 0.989 75 Y HN 0.177 nan 8.280 nan 0.000 0.527 76 A N -0.066 122.897 122.820 0.239 0.000 1.877 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 76 A C 2.169 179.971 177.584 0.363 0.000 1.186 76 A CA 1.518 53.691 52.037 0.227 0.000 0.620 76 A CB -1.346 17.744 19.000 0.149 0.000 0.822 76 A HN 0.510 nan 8.150 nan 0.000 0.443 77 F N -0.115 119.877 119.950 0.071 0.000 2.186 77 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 77 F C 2.864 178.822 175.800 0.263 0.000 1.090 77 F CA 0.301 58.366 58.000 0.109 0.000 1.307 77 F CB -0.104 38.909 39.000 0.020 0.000 1.019 77 F HN 0.327 nan 8.300 nan 0.000 0.489 78 A N 0.506 123.621 122.820 0.491 0.000 1.978 78 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 78 A C 1.981 179.694 177.584 0.215 0.000 1.170 78 A CA 1.839 54.053 52.037 0.296 0.000 0.636 78 A CB -0.730 18.384 19.000 0.190 0.000 0.810 78 A HN 0.281 nan 8.150 nan 0.000 0.448 79 R N 0.880 121.495 120.500 0.190 0.000 2.119 79 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 79 R C 1.081 177.420 176.300 0.065 0.000 1.146 79 R CA 2.287 58.452 56.100 0.107 0.000 0.962 79 R CB -0.703 29.659 30.300 0.103 0.000 0.863 79 R HN 0.539 nan 8.270 nan 0.000 0.442 80 D N -0.366 120.082 120.400 0.081 0.000 2.348 80 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 80 D C 0.803 177.121 176.300 0.030 0.000 0.970 80 D CA 1.292 55.311 54.000 0.032 0.000 0.889 80 D CB -0.157 40.641 40.800 -0.003 0.000 0.912 80 D HN 0.482 nan 8.370 nan 0.000 0.524 81 G N 1.004 109.848 108.800 0.072 0.000 2.781 81 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.683 81 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.683 81 G C -0.673 174.301 174.900 0.124 0.000 1.390 81 G CA -0.465 44.614 45.100 -0.036 0.000 0.850 81 G HN 0.225 nan 8.290 nan 0.000 0.557 82 F N -2.626 117.268 119.950 -0.095 0.000 2.615 82 F HA 0.827 5.354 4.527 -0.000 0.000 0.312 82 F C 0.768 176.543 175.800 -0.041 0.000 1.119 82 F CA -0.455 57.518 58.000 -0.044 0.000 0.979 82 F CB 0.864 39.847 39.000 -0.028 0.000 1.266 82 F HN 1.201 nan 8.300 nan 0.000 0.444 83 A N 1.261 124.142 122.820 0.102 0.000 1.898 83 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 83 A C 0.999 178.642 177.584 0.098 0.000 1.181 83 A CA 1.949 54.016 52.037 0.049 0.000 0.620 83 A CB -0.768 18.279 19.000 0.079 0.000 0.819 83 A HN 1.103 nan 8.150 nan 0.000 0.442 84 T N -6.508 108.174 114.554 0.214 0.000 2.841 84 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 84 T C 0.624 175.475 174.700 0.250 0.000 1.166 84 T CA 0.229 62.452 62.100 0.204 0.000 1.007 84 T CB 1.156 70.135 68.868 0.186 0.000 1.253 84 T HN -0.050 nan 8.240 nan 0.000 0.511 85 T N 0.814 115.438 114.554 0.116 0.000 2.746 85 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 85 T C 1.643 176.283 174.700 -0.099 0.000 1.039 85 T CA 1.875 63.984 62.100 0.015 0.000 1.142 85 T CB -0.427 68.395 68.868 -0.077 0.000 0.866 85 T HN 0.756 nan 8.240 nan 0.000 0.444 86 E N 1.028 121.064 120.200 -0.274 0.000 2.077 86 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 86 E C 2.166 178.553 176.600 -0.354 0.000 0.989 86 E CA 0.965 57.047 56.400 -0.530 0.000 0.800 86 E CB -0.165 28.664 29.700 -1.452 0.000 0.746 86 E HN 0.586 nan 8.360 nan 0.000 0.452 87 E N -0.364 119.731 120.200 -0.174 0.000 2.077 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 87 E C 1.799 178.410 176.600 0.017 0.000 0.989 87 E CA 0.838 57.234 56.400 -0.006 0.000 0.800 87 E CB -0.157 29.618 29.700 0.126 0.000 0.746 87 E HN 0.268 nan 8.360 nan 0.000 0.452 88 F N 1.445 121.294 119.950 -0.169 0.000 2.134 88 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 88 F C 1.942 177.581 175.800 -0.269 0.000 1.097 88 F CA 1.288 59.099 58.000 -0.314 0.000 1.264 88 F CB -0.301 38.210 39.000 -0.816 0.000 1.001 88 F HN 0.008 nan 8.300 nan 0.000 0.479 89 L N -0.622 120.437 121.223 -0.273 0.000 2.093 89 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 89 L C 2.514 179.176 176.870 -0.347 0.000 1.085 89 L CA 0.967 55.609 54.840 -0.330 0.000 0.755 89 L CB -0.750 41.214 42.059 -0.158 0.000 0.904 89 L HN 0.178 nan 8.230 nan 0.000 0.435 90 L N -0.430 120.646 121.223 -0.246 0.000 2.083 90 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 90 L C 2.858 179.569 176.870 -0.265 0.000 1.083 90 L CA 1.192 55.904 54.840 -0.214 0.000 0.752 90 L CB -0.420 41.568 42.059 -0.118 0.000 0.899 90 L HN 0.254 nan 8.230 nan 0.000 0.433 91 R N 0.355 120.702 120.500 -0.255 0.000 2.066 91 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 91 R C 2.324 178.474 176.300 -0.250 0.000 1.131 91 R CA 1.331 57.291 56.100 -0.235 0.000 0.955 91 R CB -0.184 29.990 30.300 -0.209 0.000 0.851 91 R HN 0.295 nan 8.270 nan 0.000 0.432 92 L N -0.350 120.620 121.223 -0.421 0.000 2.046 92 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 92 L C 2.598 178.987 176.870 -0.801 0.000 1.077 92 L CA 1.443 55.969 54.840 -0.522 0.000 0.747 92 L CB -0.774 40.886 42.059 -0.664 0.000 0.896 92 L HN 0.455 nan 8.230 nan 0.000 0.432 93 G N 0.140 108.197 108.800 -1.238 0.000 2.421 93 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 93 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 93 G C 1.650 176.169 174.900 -0.635 0.000 1.171 93 G CA 0.966 45.084 45.100 -1.636 0.000 0.775 93 G HN 0.333 nan 8.290 nan 0.000 0.543 94 K N -0.025 120.147 120.400 -0.379 0.000 2.103 94 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 94 K C 2.194 178.688 176.600 -0.177 0.000 1.048 94 K CA 1.750 57.914 56.287 -0.204 0.000 0.930 94 K CB -0.355 32.050 32.500 -0.158 0.000 0.716 94 K HN 0.486 nan 8.250 nan 0.000 0.444 95 H N -0.541 118.351 119.070 -0.296 0.000 2.321 95 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 95 H C 1.471 176.602 175.328 -0.329 0.000 1.087 95 H CA 2.392 58.245 56.048 -0.323 0.000 1.319 95 H CB -0.184 29.363 29.762 -0.358 0.000 1.379 95 H HN 0.206 nan 8.280 nan 0.000 0.501 96 F N 0.226 120.097 119.950 -0.130 0.000 2.234 96 F HA -0.068 4.459 4.527 -0.000 0.000 0.296 96 F C 2.878 178.715 175.800 0.060 0.000 1.089 96 F CA 1.472 59.498 58.000 0.044 0.000 1.343 96 F CB -0.918 38.245 39.000 0.273 0.000 1.040 96 F HN 0.361 nan 8.300 nan 0.000 0.498 97 T N -1.933 112.726 114.554 0.174 0.000 2.737 97 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 97 T C 1.687 176.357 174.700 -0.050 0.000 1.038 97 T CA 1.544 63.705 62.100 0.101 0.000 1.144 97 T CB -0.573 68.354 68.868 0.098 0.000 0.866 97 T HN 0.303 nan 8.240 nan 0.000 0.434 98 E N 1.039 121.162 120.200 -0.128 0.000 2.285 98 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 98 E C 2.349 178.755 176.600 -0.324 0.000 0.997 98 E CA 0.524 56.809 56.400 -0.192 0.000 0.845 98 E CB -0.313 29.284 29.700 -0.171 0.000 0.782 98 E HN 0.689 nan 8.360 nan 0.000 0.491 99 G N 0.008 108.519 108.800 -0.481 0.000 2.712 99 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 99 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 99 G C 0.027 174.166 174.900 -1.268 0.000 1.142 99 G CA 0.045 44.629 45.100 -0.859 0.000 0.789 99 G HN -0.001 nan 8.290 nan 0.000 0.535 100 F N -0.019 119.662 119.950 -0.450 0.000 2.573 100 F HA 0.349 4.876 4.527 -0.000 0.000 0.316 100 F C 0.225 175.561 175.800 -0.774 0.000 1.148 100 F CA -1.356 56.147 58.000 -0.828 0.000 0.940 100 F CB 1.903 40.282 39.000 -1.034 0.000 1.214 100 F HN -0.142 nan 8.300 nan 0.000 0.448 101 D N 1.649 121.684 120.400 -0.608 0.000 2.144 101 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 101 D C 1.774 177.965 176.300 -0.181 0.000 0.978 101 D CA 1.586 55.422 54.000 -0.274 0.000 0.833 101 D CB -0.109 40.642 40.800 -0.082 0.000 0.961 101 D HN 0.771 nan 8.370 nan 0.000 0.470 102 W N 0.965 122.218 121.300 -0.078 0.000 3.047 102 W HA 0.246 4.906 4.660 -0.000 0.000 0.250 102 W C 0.165 176.584 176.519 -0.167 0.000 1.314 102 W CA -0.311 56.925 57.345 -0.181 0.000 1.540 102 W CB -0.446 28.739 29.460 -0.458 0.000 1.127 102 W HN -0.355 nan 8.180 nan 0.000 0.679 103 V N 3.315 123.049 119.914 -0.300 0.000 2.334 103 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 103 V C 1.126 177.219 176.094 -0.002 0.000 1.040 103 V CA 0.459 62.730 62.300 -0.048 0.000 0.866 103 V CB 0.735 32.596 31.823 0.064 0.000 1.019 103 V HN 0.306 nan 8.190 nan 0.000 0.468 104 T N 0.688 115.257 114.554 0.026 0.000 3.069 104 T HA 0.536 4.886 4.350 -0.000 0.000 0.252 104 T C 0.700 175.453 174.700 0.088 0.000 1.053 104 T CA 0.413 62.535 62.100 0.037 0.000 0.964 104 T CB 0.584 69.461 68.868 0.014 0.000 1.005 104 T HN 0.924 nan 8.240 nan 0.000 0.532 105 G N -1.113 107.773 108.800 0.144 0.000 2.348 105 G HA2 0.610 4.570 3.960 -0.000 0.000 0.296 105 G HA3 0.610 4.570 3.960 -0.000 0.000 0.296 105 G C -0.632 174.377 174.900 0.182 0.000 1.258 105 G CA -0.122 45.094 45.100 0.194 0.000 0.868 105 G HN 0.936 nan 8.290 nan 0.000 0.488 106 G N -1.334 107.458 108.800 -0.012 0.000 2.317 106 G HA2 0.592 4.552 3.960 -0.000 0.000 0.293 106 G HA3 0.592 4.552 3.960 -0.000 0.000 0.293 106 G C -1.774 172.669 174.900 -0.762 0.000 1.287 106 G CA -0.167 44.578 45.100 -0.592 0.000 0.850 106 G HN 0.838 nan 8.290 nan 0.000 0.515 107 R N -0.025 119.790 120.500 -1.141 0.000 2.500 107 R HA 0.420 4.760 4.340 -0.000 0.000 0.299 107 R C -1.631 174.154 176.300 -0.858 0.000 1.038 107 R CA -0.766 54.929 56.100 -0.675 0.000 0.903 107 R CB 1.003 31.070 30.300 -0.388 0.000 1.177 107 R HN 0.520 nan 8.270 nan 0.000 0.455 108 W N 3.879 125.107 121.300 -0.120 0.000 2.417 108 W HA 0.629 5.289 4.660 -0.000 0.000 0.315 108 W C -0.439 175.988 176.519 -0.153 0.000 1.045 108 W CA -0.702 56.557 57.345 -0.144 0.000 1.221 108 W CB 2.014 31.388 29.460 -0.143 0.000 1.309 108 W HN 0.604 nan 8.180 nan 0.000 0.453 109 A N 2.304 125.109 122.820 -0.025 0.000 2.435 109 A HA 1.043 5.363 4.320 -0.000 0.000 0.296 109 A C -1.210 176.328 177.584 -0.077 0.000 1.147 109 A CA -0.618 51.377 52.037 -0.071 0.000 0.775 109 A CB 1.914 20.850 19.000 -0.107 0.000 1.340 109 A HN 0.798 nan 8.150 nan 0.000 0.427 110 A N -0.175 122.576 122.820 -0.115 0.000 2.599 110 A HA 0.651 4.971 4.320 -0.000 0.000 0.294 110 A C -1.412 176.040 177.584 -0.220 0.000 1.055 110 A CA -0.450 51.500 52.037 -0.145 0.000 0.683 110 A CB 0.917 19.842 19.000 -0.125 0.000 1.278 110 A HN 0.775 nan 8.150 nan 0.000 0.412 111 Q N 0.620 120.228 119.800 -0.319 0.000 2.312 111 Q HA 0.534 4.874 4.340 -0.000 0.000 0.263 111 Q C -0.809 174.709 176.000 -0.802 0.000 0.995 111 Q CA -0.434 55.061 55.803 -0.513 0.000 0.853 111 Q CB 2.347 30.766 28.738 -0.532 0.000 1.300 111 Q HN 0.686 nan 8.270 nan 0.000 0.448 112 Q N 3.023 122.359 119.800 -0.774 0.000 2.322 112 Q HA 0.409 4.749 4.340 -0.000 0.000 0.265 112 Q C -1.505 173.906 176.000 -0.981 0.000 0.985 112 Q CA -0.422 54.910 55.803 -0.785 0.000 0.849 112 Q CB 0.887 29.265 28.738 -0.600 0.000 1.274 112 Q HN 0.526 nan 8.270 nan 0.000 0.449 113 F N 3.020 122.735 119.950 -0.393 0.000 2.421 113 F HA 0.450 4.977 4.527 -0.000 0.000 0.337 113 F C -0.303 175.247 175.800 -0.417 0.000 1.105 113 F CA -0.840 56.933 58.000 -0.378 0.000 1.049 113 F CB 0.979 39.879 39.000 -0.168 0.000 1.139 113 F HN 0.443 nan 8.300 nan 0.000 0.479 114 F N 0.947 120.952 119.950 0.091 0.000 2.399 114 F HA 0.418 4.945 4.527 -0.000 0.000 0.334 114 F C -0.723 175.030 175.800 -0.078 0.000 1.097 114 F CA -0.778 57.261 58.000 0.065 0.000 1.076 114 F CB 1.048 40.085 39.000 0.062 0.000 1.162 114 F HN 0.363 nan 8.300 nan 0.000 0.495 115 W N 1.897 123.357 121.300 0.265 0.000 2.819 115 W HA 0.426 5.086 4.660 -0.000 0.000 0.337 115 W C -1.030 175.624 176.519 0.225 0.000 1.077 115 W CA -0.591 56.864 57.345 0.182 0.000 1.226 115 W CB 1.424 30.907 29.460 0.037 0.000 1.419 115 W HN 0.288 nan 8.180 nan 0.000 0.502 116 D N 1.559 122.243 120.400 0.474 0.000 2.342 116 D HA 0.384 5.024 4.640 -0.000 0.000 0.243 116 D C -0.120 176.439 176.300 0.432 0.000 1.019 116 D CA -0.881 53.337 54.000 0.363 0.000 0.864 116 D CB 1.590 42.519 40.800 0.214 0.000 1.315 116 D HN 0.140 nan 8.370 nan 0.000 0.468 117 R N 0.719 121.407 120.500 0.312 0.000 2.594 117 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 117 R C 0.188 176.523 176.300 0.058 0.000 1.074 117 R CA -0.345 55.823 56.100 0.113 0.000 1.105 117 R CB 0.850 31.159 30.300 0.015 0.000 1.008 117 R HN 0.334 nan 8.270 nan 0.000 0.472 118 I N 3.314 123.865 120.570 -0.031 0.000 2.322 118 I HA -0.031 4.139 4.170 -0.000 0.000 0.292 118 I C 0.054 176.169 176.117 -0.004 0.000 1.060 118 I CA 0.044 61.342 61.300 -0.003 0.000 1.309 118 I CB 0.326 38.300 38.000 -0.042 0.000 1.415 118 I HN 0.710 nan 8.210 nan 0.000 0.492 119 N N 4.494 123.201 118.700 0.012 0.000 2.714 119 N HA -0.261 4.479 4.740 -0.000 0.000 0.252 119 N C 0.243 175.747 175.510 -0.011 0.000 1.014 119 N CA 1.156 54.208 53.050 0.004 0.000 0.735 119 N CB -0.916 37.573 38.487 0.003 0.000 0.924 119 N HN 0.799 nan 8.380 nan 0.000 0.540 120 D N -1.983 118.410 120.400 -0.011 0.000 2.911 120 D HA -0.293 4.347 4.640 -0.000 0.000 0.227 120 D C -0.216 176.033 176.300 -0.084 0.000 1.164 120 D CA 1.206 55.187 54.000 -0.032 0.000 0.782 120 D CB -0.838 39.945 40.800 -0.030 0.000 1.094 120 D HN 0.662 nan 8.370 nan 0.000 0.425 121 H N 0.237 119.180 119.070 -0.211 0.000 2.771 121 H HA 0.062 4.618 4.556 -0.000 0.000 0.364 121 H C 0.866 175.962 175.328 -0.388 0.000 1.133 121 H CA 0.851 56.711 56.048 -0.313 0.000 1.423 121 H CB 0.980 30.513 29.762 -0.381 0.000 1.425 121 H HN 0.072 nan 8.280 nan 0.000 0.606 122 D N 0.784 120.909 120.400 -0.459 0.000 2.224 122 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 122 D C 0.978 177.194 176.300 -0.140 0.000 0.965 122 D CA 1.348 55.200 54.000 -0.247 0.000 0.852 122 D CB 0.071 40.713 40.800 -0.263 0.000 0.947 122 D HN 0.745 nan 8.370 nan 0.000 0.494 123 H N -2.498 116.569 119.070 -0.004 0.000 3.038 123 H HA 0.685 5.241 4.556 -0.000 0.000 0.238 123 H C -0.897 174.170 175.328 -0.436 0.000 1.246 123 H CA -0.519 55.388 56.048 -0.235 0.000 0.966 123 H CB -0.128 29.410 29.762 -0.374 0.000 2.394 123 H HN -0.056 nan 8.280 nan 0.000 0.633 124 A N 1.275 123.513 122.820 -0.970 0.000 2.374 124 A HA 0.650 4.970 4.320 -0.000 0.000 0.305 124 A C -1.713 175.395 177.584 -0.793 0.000 1.053 124 A CA -0.493 51.115 52.037 -0.715 0.000 0.726 124 A CB 1.417 19.862 19.000 -0.926 0.000 1.229 124 A HN 0.212 nan 8.150 nan 0.000 0.431 125 F N 0.396 120.356 119.950 0.016 0.000 2.664 125 F HA 0.769 5.296 4.527 -0.000 0.000 0.317 125 F C 0.520 176.523 175.800 0.338 0.000 1.108 125 F CA -0.673 57.433 58.000 0.176 0.000 0.957 125 F CB 2.156 41.282 39.000 0.211 0.000 1.365 125 F HN 0.588 nan 8.300 nan 0.000 0.475 126 S N 0.328 116.394 115.700 0.609 0.000 2.526 126 S HA 0.736 5.206 4.470 -0.000 0.000 0.293 126 S C -1.007 173.753 174.600 0.267 0.000 1.092 126 S CA -0.928 57.519 58.200 0.412 0.000 0.980 126 S CB 2.105 65.422 63.200 0.195 0.000 1.048 126 S HN 0.694 nan 8.310 nan 0.000 0.483 127 R N 2.028 122.393 120.500 -0.225 0.000 2.401 127 R HA 0.295 4.635 4.340 -0.000 0.000 0.299 127 R C -0.451 175.662 176.300 -0.313 0.000 1.064 127 R CA -0.006 55.624 56.100 -0.783 0.000 1.000 127 R CB -0.082 29.540 30.300 -1.131 0.000 0.973 127 R HN 0.749 nan 8.270 nan 0.000 0.438 128 N N 3.546 122.124 118.700 -0.203 0.000 2.469 128 N HA 0.088 4.828 4.740 -0.000 0.000 0.239 128 N C -0.696 174.799 175.510 -0.025 0.000 1.053 128 N CA -0.088 52.940 53.050 -0.036 0.000 0.937 128 N CB 0.731 39.261 38.487 0.072 0.000 1.163 128 N HN 0.608 nan 8.380 nan 0.000 0.509 129 K N 1.237 121.606 120.400 -0.053 0.000 2.417 129 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 129 K C 0.940 177.554 176.600 0.023 0.000 1.023 129 K CA -0.039 56.228 56.287 -0.033 0.000 1.122 129 K CB 0.406 32.855 32.500 -0.084 0.000 0.850 129 K HN 0.345 nan 8.250 nan 0.000 0.521 130 S N 1.517 117.242 115.700 0.042 0.000 2.474 130 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 130 S C 0.445 175.090 174.600 0.075 0.000 0.997 130 S CA 0.867 59.091 58.200 0.041 0.000 0.949 130 S CB -0.212 63.004 63.200 0.026 0.000 0.766 130 S HN 0.531 nan 8.310 nan 0.000 0.517 131 E N -0.875 119.416 120.200 0.152 0.000 2.407 131 E HA 0.545 4.894 4.350 -0.000 0.000 0.279 131 E C -1.879 174.901 176.600 0.300 0.000 1.012 131 E CA -0.911 55.613 56.400 0.207 0.000 0.800 131 E CB 1.481 31.322 29.700 0.234 0.000 1.276 131 E HN -0.115 nan 8.360 nan 0.000 0.452 132 V N 1.557 121.619 119.914 0.245 0.000 2.531 132 V HA 0.479 4.599 4.120 -0.000 0.000 0.301 132 V C -0.159 176.017 176.094 0.138 0.000 1.034 132 V CA -0.797 61.601 62.300 0.164 0.000 0.865 132 V CB 1.625 33.527 31.823 0.133 0.000 0.995 132 V HN 0.690 nan 8.190 nan 0.000 0.424 133 R N 2.717 123.201 120.500 -0.026 0.000 2.404 133 R HA 0.710 5.050 4.340 -0.000 0.000 0.291 133 R C -0.110 176.083 176.300 -0.178 0.000 1.025 133 R CA -0.040 56.039 56.100 -0.035 0.000 0.991 133 R CB 1.441 31.559 30.300 -0.303 0.000 1.053 133 R HN 0.925 nan 8.270 nan 0.000 0.479 134 T N -0.045 114.437 114.554 -0.120 0.000 2.901 134 T HA 0.856 5.206 4.350 -0.000 0.000 0.293 134 T C -1.052 173.527 174.700 -0.203 0.000 1.084 134 T CA -0.786 61.209 62.100 -0.175 0.000 1.008 134 T CB 2.017 70.802 68.868 -0.138 0.000 1.170 134 T HN 0.710 nan 8.240 nan 0.000 0.509 135 A N 0.705 123.406 122.820 -0.199 0.000 2.555 135 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 135 A C -1.521 175.961 177.584 -0.170 0.000 1.060 135 A CA -0.744 51.172 52.037 -0.200 0.000 0.710 135 A CB 1.544 20.429 19.000 -0.191 0.000 1.282 135 A HN 1.119 nan 8.150 nan 0.000 0.399 136 V N 2.508 122.315 119.914 -0.178 0.000 2.569 136 V HA 0.564 4.684 4.120 -0.000 0.000 0.301 136 V C -0.951 175.074 176.094 -0.115 0.000 1.044 136 V CA -0.400 61.813 62.300 -0.145 0.000 0.874 136 V CB 1.523 33.235 31.823 -0.184 0.000 1.002 136 V HN 0.992 nan 8.190 nan 0.000 0.424 137 L N 4.160 125.371 121.223 -0.020 0.000 2.296 137 L HA 0.721 5.061 4.340 -0.000 0.000 0.286 137 L C -0.320 176.622 176.870 0.120 0.000 1.023 137 L CA 0.271 55.141 54.840 0.051 0.000 0.812 137 L CB 1.548 43.675 42.059 0.114 0.000 1.223 137 L HN 0.799 nan 8.230 nan 0.000 0.421 138 E N 4.952 125.197 120.200 0.075 0.000 2.218 138 E HA 0.488 4.838 4.350 -0.000 0.000 0.263 138 E C -1.402 175.292 176.600 0.157 0.000 0.879 138 E CA -0.510 55.941 56.400 0.085 0.000 0.762 138 E CB 1.338 31.041 29.700 0.006 0.000 1.166 138 E HN 0.676 nan 8.360 nan 0.000 0.415 139 I N 2.800 123.515 120.570 0.241 0.000 2.377 139 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 139 I C -0.196 176.009 176.117 0.147 0.000 0.987 139 I CA -0.540 60.891 61.300 0.218 0.000 1.185 139 I CB 1.948 40.132 38.000 0.307 0.000 1.341 139 I HN 0.340 nan 8.210 nan 0.000 0.455 140 S N 4.584 120.347 115.700 0.105 0.000 2.539 140 S HA 0.588 5.058 4.470 -0.000 0.000 0.235 140 S C 0.382 175.016 174.600 0.057 0.000 1.326 140 S CA 0.262 58.502 58.200 0.068 0.000 1.183 140 S CB 0.281 63.508 63.200 0.045 0.000 1.073 140 S HN 1.104 nan 8.310 nan 0.000 0.480 141 G N 3.692 112.525 108.800 0.056 0.000 2.620 141 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.315 141 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.315 141 G C 1.309 176.231 174.900 0.037 0.000 1.179 141 G CA 0.864 45.986 45.100 0.038 0.000 0.971 141 G HN 1.215 nan 8.290 nan 0.000 0.544 142 S N 0.948 116.666 115.700 0.030 0.000 2.446 142 S HA 0.103 4.573 4.470 -0.000 0.000 0.225 142 S C 1.044 175.668 174.600 0.041 0.000 1.016 142 S CA 1.432 59.648 58.200 0.027 0.000 0.943 142 S CB -0.199 63.014 63.200 0.021 0.000 0.786 142 S HN 0.769 nan 8.310 nan 0.000 0.508 143 E N 1.471 121.703 120.200 0.054 0.000 2.313 143 E HA 0.168 4.518 4.350 -0.000 0.000 0.276 143 E C -0.699 175.954 176.600 0.088 0.000 1.031 143 E CA -0.495 55.950 56.400 0.075 0.000 0.857 143 E CB 0.433 30.187 29.700 0.091 0.000 1.040 143 E HN 0.536 nan 8.360 nan 0.000 0.408 144 Q N 2.622 122.474 119.800 0.086 0.000 2.303 144 Q HA 0.612 4.952 4.340 -0.000 0.000 0.267 144 Q C -1.457 174.588 176.000 0.075 0.000 1.011 144 Q CA -1.058 54.796 55.803 0.085 0.000 0.740 144 Q CB 1.780 30.555 28.738 0.061 0.000 1.250 144 Q HN 0.428 nan 8.270 nan 0.000 0.458 145 A N 4.451 127.304 122.820 0.055 0.000 2.305 145 A HA 0.763 5.083 4.320 -0.000 0.000 0.322 145 A C -0.616 176.930 177.584 -0.064 0.000 1.187 145 A CA -0.741 51.267 52.037 -0.047 0.000 0.825 145 A CB 0.697 19.563 19.000 -0.223 0.000 1.164 145 A HN 0.819 nan 8.150 nan 0.000 0.498 146 I N 2.405 122.957 120.570 -0.030 0.000 2.466 146 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 146 I C -0.960 175.110 176.117 -0.078 0.000 1.026 146 I CA -0.738 60.561 61.300 -0.001 0.000 1.078 146 I CB 2.136 40.236 38.000 0.167 0.000 1.249 146 I HN 0.291 nan 8.210 nan 0.000 0.429 147 V N 5.619 125.382 119.914 -0.251 0.000 2.409 147 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 147 V C 0.230 176.057 176.094 -0.445 0.000 1.020 147 V CA -0.391 61.656 62.300 -0.422 0.000 0.848 147 V CB 1.581 33.053 31.823 -0.585 0.000 0.990 147 V HN 0.837 nan 8.190 nan 0.000 0.430 148 A N 3.757 126.137 122.820 -0.733 0.000 2.281 148 A HA 1.041 5.361 4.320 -0.000 0.000 0.329 148 A C 0.280 177.065 177.584 -1.332 0.000 1.122 148 A CA 0.088 51.651 52.037 -0.790 0.000 0.850 148 A CB 1.716 20.399 19.000 -0.528 0.000 1.207 148 A HN 1.241 nan 8.150 nan 0.000 0.495 149 G N -1.200 107.047 108.800 -0.921 0.000 2.606 149 G HA2 0.554 4.513 3.960 -0.000 0.000 0.300 149 G HA3 0.554 4.513 3.960 -0.000 0.000 0.300 149 G C -1.720 173.143 174.900 -0.062 0.000 1.360 149 G CA -0.226 44.435 45.100 -0.732 0.000 0.783 149 G HN 1.166 nan 8.290 nan 0.000 0.484 150 I N 0.053 120.715 120.570 0.153 0.000 2.722 150 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 150 I C -1.120 175.091 176.117 0.156 0.000 1.161 150 I CA -0.775 60.689 61.300 0.274 0.000 1.032 150 I CB 2.218 40.415 38.000 0.328 0.000 1.244 150 I HN 0.893 nan 8.210 nan 0.000 0.421 151 E N 4.515 124.794 120.200 0.132 0.000 2.449 151 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 151 E C 0.128 176.770 176.600 0.070 0.000 0.992 151 E CA -0.476 55.969 56.400 0.074 0.000 0.807 151 E CB 1.788 31.518 29.700 0.050 0.000 1.350 151 E HN 0.916 nan 8.360 nan 0.000 0.462 152 G N 0.354 109.171 108.800 0.027 0.000 2.168 152 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 152 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 152 G C -0.161 174.742 174.900 0.005 0.000 0.977 152 G CA 0.476 45.585 45.100 0.016 0.000 0.659 152 G HN 0.447 nan 8.290 nan 0.000 0.533 153 L N 2.935 124.156 121.223 -0.003 0.000 2.334 153 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 153 L C 0.528 177.339 176.870 -0.099 0.000 1.108 153 L CA -0.261 54.560 54.840 -0.030 0.000 0.875 153 L CB 0.237 42.285 42.059 -0.019 0.000 1.246 153 L HN 0.093 nan 8.230 nan 0.000 0.439 154 T N 4.973 119.469 114.554 -0.096 0.000 2.832 154 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 154 T C -0.099 174.501 174.700 -0.167 0.000 0.968 154 T CA -0.200 61.819 62.100 -0.134 0.000 1.107 154 T CB 1.002 69.815 68.868 -0.092 0.000 0.916 154 T HN 0.515 nan 8.240 nan 0.000 0.517 155 V N 1.959 121.712 119.914 -0.268 0.000 3.102 155 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 155 V C -0.991 174.999 176.094 -0.175 0.000 1.135 155 V CA -1.196 60.929 62.300 -0.290 0.000 1.022 155 V CB 2.062 33.486 31.823 -0.665 0.000 1.056 155 V HN 0.845 nan 8.190 nan 0.000 0.436 156 L N 1.158 122.417 121.223 0.060 0.000 2.545 156 L HA 0.650 4.990 4.340 -0.000 0.000 0.258 156 L C -1.213 175.736 176.870 0.132 0.000 0.942 156 L CA -0.500 54.389 54.840 0.083 0.000 0.855 156 L CB 2.247 44.229 42.059 -0.128 0.000 1.374 156 L HN 0.829 nan 8.230 nan 0.000 0.411 157 K N 2.127 122.546 120.400 0.031 0.000 2.292 157 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 157 K C 0.407 176.919 176.600 -0.146 0.000 0.940 157 K CA -0.249 55.979 56.287 -0.099 0.000 0.811 157 K CB 2.023 34.377 32.500 -0.244 0.000 1.120 157 K HN 0.734 nan 8.250 nan 0.000 0.428 158 S N 0.262 115.887 115.700 -0.126 0.000 2.527 158 S HA -0.009 4.461 4.470 -0.000 0.000 0.222 158 S C 0.928 175.476 174.600 -0.085 0.000 0.985 158 S CA 0.315 58.426 58.200 -0.148 0.000 0.921 158 S CB 0.207 63.348 63.200 -0.098 0.000 0.772 158 S HN 0.663 nan 8.310 nan 0.000 0.529 159 T N -0.984 113.533 114.554 -0.062 0.000 2.661 159 T HA 0.513 4.863 4.350 -0.000 0.000 0.305 159 T C -0.124 174.556 174.700 -0.034 0.000 1.441 159 T CA 0.281 62.372 62.100 -0.016 0.000 0.999 159 T CB 0.844 69.729 68.868 0.029 0.000 1.650 159 T HN 1.087 nan 8.240 nan 0.000 0.489 160 G N 1.046 109.858 108.800 0.019 0.000 2.212 160 G HA2 0.001 3.961 3.960 -0.000 0.000 0.255 160 G HA3 0.001 3.961 3.960 -0.000 0.000 0.255 160 G C -0.036 174.741 174.900 -0.205 0.000 1.062 160 G CA 0.839 45.956 45.100 0.028 0.000 0.815 160 G HN 1.263 nan 8.290 nan 0.000 0.497 161 S N -0.420 115.173 115.700 -0.177 0.000 2.603 161 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 161 S C -0.521 174.034 174.600 -0.075 0.000 1.168 161 S CA 0.284 58.364 58.200 -0.201 0.000 0.963 161 S CB 1.255 64.368 63.200 -0.144 0.000 1.078 161 S HN 0.903 nan 8.310 nan 0.000 0.477 162 E N 2.804 122.968 120.200 -0.059 0.000 2.433 162 E HA 0.740 5.090 4.350 -0.000 0.000 0.273 162 E C -1.702 174.994 176.600 0.160 0.000 0.950 162 E CA -1.030 55.436 56.400 0.110 0.000 0.796 162 E CB 1.668 31.499 29.700 0.218 0.000 1.330 162 E HN 0.358 nan 8.360 nan 0.000 0.455 163 F N 1.552 121.512 119.950 0.017 0.000 2.787 163 F HA 0.374 4.901 4.527 -0.000 0.000 0.340 163 F C -1.832 174.081 175.800 0.188 0.000 1.232 163 F CA -0.067 57.916 58.000 -0.029 0.000 1.051 163 F CB 1.229 40.226 39.000 -0.005 0.000 1.330 163 F HN 0.770 nan 8.300 nan 0.000 0.522 164 H N 1.924 120.911 119.070 -0.139 0.000 3.003 164 H HA 0.666 5.222 4.556 -0.000 0.000 0.327 164 H C 0.275 175.482 175.328 -0.202 0.000 1.353 164 H CA -1.318 54.664 56.048 -0.110 0.000 1.142 164 H CB 1.418 31.152 29.762 -0.047 0.000 1.864 164 H HN 0.871 nan 8.280 nan 0.000 0.529 165 G N -0.342 108.354 108.800 -0.173 0.000 2.157 165 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 165 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 165 G C -0.089 174.699 174.900 -0.187 0.000 0.982 165 G CA 0.055 45.066 45.100 -0.149 0.000 0.650 165 G HN 0.848 nan 8.290 nan 0.000 0.527 166 F N 0.337 120.141 119.950 -0.243 0.000 2.382 166 F HA 0.765 5.292 4.527 -0.000 0.000 0.331 166 F C -1.340 174.420 175.800 -0.068 0.000 1.121 166 F CA -3.371 54.524 58.000 -0.174 0.000 1.183 166 F CB -0.730 38.128 39.000 -0.238 0.000 1.207 166 F HN -0.044 nan 8.300 nan 0.000 0.555 167 P HA 0.211 nan 4.420 nan 0.000 0.268 167 P C -1.099 176.268 177.300 0.111 0.000 1.208 167 P CA -0.307 62.840 63.100 0.078 0.000 0.777 167 P CB 0.441 32.206 31.700 0.109 0.000 0.875 168 R N 1.847 122.369 120.500 0.037 0.000 2.472 168 R HA 0.232 4.572 4.340 -0.000 0.000 0.294 168 R C -0.293 176.035 176.300 0.047 0.000 1.243 168 R CA -0.643 55.489 56.100 0.053 0.000 1.023 168 R CB 0.906 31.188 30.300 -0.030 0.000 1.157 168 R HN 0.554 nan 8.270 nan 0.000 0.530 169 D N 1.382 121.832 120.400 0.083 0.000 2.539 169 D HA 0.021 4.661 4.640 -0.000 0.000 0.276 169 D C 0.796 177.090 176.300 -0.010 0.000 1.206 169 D CA -0.795 53.235 54.000 0.049 0.000 1.081 169 D CB 0.740 41.606 40.800 0.109 0.000 1.142 169 D HN 0.290 nan 8.370 nan 0.000 0.595 170 K N -1.246 119.073 120.400 -0.134 0.000 2.515 170 K HA -0.115 4.205 4.320 -0.000 0.000 0.196 170 K C 0.420 176.803 176.600 -0.361 0.000 1.038 170 K CA 0.911 57.027 56.287 -0.285 0.000 0.967 170 K CB -0.400 31.845 32.500 -0.425 0.000 0.780 170 K HN 0.323 nan 8.250 nan 0.000 0.483 171 Y N 1.217 121.542 120.300 0.041 0.000 2.485 171 Y HA 0.209 4.759 4.550 -0.000 0.000 0.260 171 Y C -0.034 175.903 175.900 0.062 0.000 1.173 171 Y CA -0.375 57.751 58.100 0.043 0.000 1.252 171 Y CB 0.689 39.172 38.460 0.038 0.000 1.123 171 Y HN -0.099 nan 8.280 nan 0.000 0.524 172 T N 0.211 114.867 114.554 0.171 0.000 2.744 172 T HA 0.261 4.611 4.350 -0.000 0.000 0.291 172 T C 1.110 175.899 174.700 0.149 0.000 0.957 172 T CA 0.093 62.303 62.100 0.184 0.000 1.002 172 T CB 1.240 70.234 68.868 0.211 0.000 0.919 172 T HN 0.396 nan 8.240 nan 0.000 0.468 173 T N 0.453 115.103 114.554 0.160 0.000 2.954 173 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 173 T C 0.645 175.447 174.700 0.169 0.000 0.983 173 T CA -0.487 61.691 62.100 0.130 0.000 0.941 173 T CB -0.156 68.768 68.868 0.093 0.000 1.141 173 T HN 0.314 nan 8.240 nan 0.000 0.500 174 L N 3.727 125.082 121.223 0.221 0.000 2.640 174 L HA 0.183 4.523 4.340 -0.000 0.000 0.280 174 L C -0.111 176.984 176.870 0.374 0.000 1.229 174 L CA 0.475 55.474 54.840 0.265 0.000 0.919 174 L CB -0.033 42.146 42.059 0.201 0.000 1.168 174 L HN 0.242 nan 8.230 nan 0.000 0.496 175 Q N 4.784 124.759 119.800 0.291 0.000 2.261 175 Q HA 0.244 4.584 4.340 -0.000 0.000 0.252 175 Q C -0.231 175.978 176.000 0.347 0.000 0.915 175 Q CA -0.240 55.718 55.803 0.258 0.000 0.915 175 Q CB 0.990 29.830 28.738 0.170 0.000 1.204 175 Q HN 0.647 nan 8.270 nan 0.000 0.421 176 E N 0.717 121.088 120.200 0.286 0.000 2.408 176 E HA 0.232 4.582 4.350 -0.000 0.000 0.259 176 E C -0.207 176.551 176.600 0.262 0.000 1.110 176 E CA 0.221 56.812 56.400 0.319 0.000 0.929 176 E CB 0.763 30.538 29.700 0.125 0.000 0.971 176 E HN 0.407 nan 8.360 nan 0.000 0.438 177 T N -0.843 113.897 114.554 0.309 0.000 2.885 177 T HA 0.222 4.572 4.350 -0.000 0.000 0.322 177 T C 0.013 174.892 174.700 0.298 0.000 1.387 177 T CA -0.392 61.858 62.100 0.250 0.000 1.041 177 T CB 1.431 70.439 68.868 0.234 0.000 1.287 177 T HN 0.549 nan 8.240 nan 0.000 0.491 178 T N -0.599 114.083 114.554 0.212 0.000 3.044 178 T HA 0.368 4.718 4.350 -0.000 0.000 0.260 178 T C -0.138 174.666 174.700 0.173 0.000 1.019 178 T CA -0.157 62.073 62.100 0.217 0.000 0.921 178 T CB 0.163 69.110 68.868 0.132 0.000 1.053 178 T HN 0.477 nan 8.240 nan 0.000 0.533 179 D N 1.323 121.816 120.400 0.154 0.000 2.470 179 D HA 0.331 4.971 4.640 -0.000 0.000 0.233 179 D C -0.532 175.853 176.300 0.143 0.000 1.372 179 D CA -0.435 53.643 54.000 0.130 0.000 0.994 179 D CB 1.795 42.668 40.800 0.123 0.000 1.377 179 D HN 0.621 nan 8.370 nan 0.000 0.586 180 R N 2.042 122.609 120.500 0.112 0.000 2.870 180 R HA 0.653 4.993 4.340 -0.000 0.000 0.262 180 R C -0.782 175.531 176.300 0.021 0.000 1.112 180 R CA -0.923 55.253 56.100 0.126 0.000 0.976 180 R CB 0.973 31.347 30.300 0.124 0.000 1.261 180 R HN 0.146 nan 8.270 nan 0.000 0.453 181 I N 1.167 121.707 120.570 -0.050 0.000 2.428 181 I HA 0.302 4.472 4.170 -0.000 0.000 0.296 181 I C -0.953 175.063 176.117 -0.169 0.000 0.985 181 I CA -1.208 59.955 61.300 -0.230 0.000 1.260 181 I CB 1.847 39.522 38.000 -0.542 0.000 1.389 181 I HN 0.399 nan 8.210 nan 0.000 0.484 182 L N 7.148 128.276 121.223 -0.158 0.000 2.342 182 L HA 0.747 5.087 4.340 -0.000 0.000 0.276 182 L C -0.709 176.159 176.870 -0.004 0.000 0.997 182 L CA -0.121 54.675 54.840 -0.072 0.000 0.838 182 L CB 1.139 43.165 42.059 -0.055 0.000 1.224 182 L HN 0.620 nan 8.230 nan 0.000 0.416 183 A N 3.127 125.905 122.820 -0.069 0.000 2.393 183 A HA 0.885 5.205 4.320 -0.000 0.000 0.306 183 A C -0.596 176.926 177.584 -0.103 0.000 1.050 183 A CA -0.275 51.709 52.037 -0.089 0.000 0.724 183 A CB 1.852 20.727 19.000 -0.209 0.000 1.248 183 A HN 0.661 nan 8.150 nan 0.000 0.424 184 T N 0.103 114.554 114.554 -0.172 0.000 2.769 184 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 184 T C -2.110 172.453 174.700 -0.227 0.000 1.400 184 T CA -0.555 61.428 62.100 -0.194 0.000 1.007 184 T CB 1.491 70.254 68.868 -0.175 0.000 1.392 184 T HN 0.540 nan 8.240 nan 0.000 0.500 185 D N 2.139 122.425 120.400 -0.189 0.000 2.392 185 D HA 0.367 5.007 4.640 -0.000 0.000 0.228 185 D C -0.132 176.083 176.300 -0.141 0.000 1.074 185 D CA -0.147 53.757 54.000 -0.161 0.000 0.838 185 D CB 1.721 42.438 40.800 -0.138 0.000 1.067 185 D HN 0.318 nan 8.370 nan 0.000 0.511 186 V N 2.608 122.433 119.914 -0.149 0.000 2.377 186 V HA 0.028 4.148 4.120 -0.000 0.000 0.254 186 V C 0.524 176.601 176.094 -0.028 0.000 1.060 186 V CA 0.296 62.531 62.300 -0.108 0.000 1.068 186 V CB -0.161 31.584 31.823 -0.130 0.000 1.113 186 V HN 0.387 nan 8.190 nan 0.000 0.484 187 S N 4.625 120.319 115.700 -0.010 0.000 2.532 187 S HA 0.754 5.224 4.470 -0.000 0.000 0.318 187 S C 0.176 174.815 174.600 0.065 0.000 1.083 187 S CA -0.361 57.858 58.200 0.030 0.000 1.131 187 S CB 1.258 64.467 63.200 0.014 0.000 0.973 187 S HN 0.921 nan 8.310 nan 0.000 0.468 188 A N 4.011 126.911 122.820 0.134 0.000 2.374 188 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 188 A C -0.341 177.413 177.584 0.283 0.000 1.094 188 A CA -0.893 51.279 52.037 0.224 0.000 0.765 188 A CB 1.274 20.442 19.000 0.281 0.000 1.268 188 A HN 0.728 nan 8.150 nan 0.000 0.438 189 R N 0.347 121.034 120.500 0.311 0.000 2.564 189 R HA 0.508 4.848 4.340 -0.000 0.000 0.284 189 R C -1.947 174.609 176.300 0.426 0.000 1.031 189 R CA -0.340 55.876 56.100 0.193 0.000 0.904 189 R CB 1.939 32.380 30.300 0.236 0.000 1.199 189 R HN 0.862 nan 8.270 nan 0.000 0.443 190 W N 1.342 122.691 121.300 0.082 0.000 2.915 190 W HA 0.577 5.237 4.660 -0.000 0.000 0.337 190 W C -0.885 175.547 176.519 -0.144 0.000 1.102 190 W CA -1.251 56.099 57.345 0.008 0.000 1.224 190 W CB 0.943 30.324 29.460 -0.132 0.000 1.416 190 W HN 0.276 nan 8.180 nan 0.000 0.503 191 R N 3.001 123.593 120.500 0.153 0.000 2.255 191 R HA 0.351 4.690 4.340 -0.000 0.000 0.326 191 R C -1.208 175.094 176.300 0.003 0.000 0.986 191 R CA -0.664 55.408 56.100 -0.048 0.000 0.847 191 R CB 0.564 30.888 30.300 0.040 0.000 1.111 191 R HN 0.665 nan 8.270 nan 0.000 0.452 192 Y N 2.806 123.180 120.300 0.123 0.000 2.309 192 Y HA 0.050 4.600 4.550 -0.000 0.000 0.327 192 Y C 1.406 177.357 175.900 0.084 0.000 1.172 192 Y CA -0.321 57.867 58.100 0.147 0.000 1.280 192 Y CB 1.070 39.638 38.460 0.180 0.000 1.234 192 Y HN 0.639 nan 8.280 nan 0.000 0.512 193 N N -0.236 118.622 118.700 0.262 0.000 2.336 193 N HA -0.005 4.735 4.740 -0.000 0.000 0.189 193 N C 0.007 175.599 175.510 0.136 0.000 1.113 193 N CA 0.235 53.384 53.050 0.165 0.000 0.858 193 N CB 0.638 39.209 38.487 0.140 0.000 0.970 193 N HN 0.514 nan 8.380 nan 0.000 0.471 194 T N -0.378 114.265 114.554 0.148 0.000 2.932 194 T HA 0.222 4.572 4.350 -0.000 0.000 0.318 194 T C 0.596 175.337 174.700 0.067 0.000 1.265 194 T CA -0.751 61.398 62.100 0.083 0.000 1.036 194 T CB 1.872 70.763 68.868 0.038 0.000 1.209 194 T HN -0.044 nan 8.240 nan 0.000 0.484 195 V N 1.012 120.965 119.914 0.064 0.000 3.406 195 V HA 0.331 4.451 4.120 -0.000 0.000 0.263 195 V C 0.874 176.965 176.094 -0.005 0.000 1.172 195 V CA 0.908 63.274 62.300 0.110 0.000 1.140 195 V CB -0.877 31.025 31.823 0.132 0.000 0.784 195 V HN 0.872 nan 8.190 nan 0.000 0.467 196 E N 1.404 121.554 120.200 -0.084 0.000 1.861 196 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 196 E C -0.842 175.569 176.600 -0.315 0.000 1.137 196 E CA -0.260 56.046 56.400 -0.157 0.000 0.944 196 E CB 0.922 30.573 29.700 -0.081 0.000 1.092 196 E HN 0.349 nan 8.360 nan 0.000 0.420 197 V N 2.169 121.684 119.914 -0.663 0.000 2.841 197 V HA 0.098 4.218 4.120 -0.000 0.000 0.310 197 V C -0.393 175.122 176.094 -0.964 0.000 1.090 197 V CA -1.048 60.735 62.300 -0.861 0.000 0.930 197 V CB 2.110 33.178 31.823 -1.259 0.000 1.014 197 V HN 0.608 nan 8.190 nan 0.000 0.425 198 D N 2.878 122.983 120.400 -0.491 0.000 2.508 198 D HA 0.166 4.806 4.640 -0.000 0.000 0.224 198 D C 0.875 177.059 176.300 -0.194 0.000 1.171 198 D CA -0.063 53.781 54.000 -0.259 0.000 1.006 198 D CB 0.176 40.922 40.800 -0.091 0.000 1.073 198 D HN 0.342 nan 8.370 nan 0.000 0.513 199 F N 1.295 121.239 119.950 -0.010 0.000 2.063 199 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 199 F C 2.152 178.056 175.800 0.174 0.000 1.109 199 F CA 1.159 59.193 58.000 0.055 0.000 1.212 199 F CB -0.376 38.649 39.000 0.041 0.000 0.973 199 F HN 0.284 nan 8.300 nan 0.000 0.480 200 D N -0.119 120.473 120.400 0.320 0.000 2.117 200 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 200 D C 2.345 178.808 176.300 0.271 0.000 0.987 200 D CA 1.484 55.651 54.000 0.278 0.000 0.829 200 D CB -0.642 40.277 40.800 0.198 0.000 0.961 200 D HN 0.260 nan 8.370 nan 0.000 0.460 201 A N 0.524 123.455 122.820 0.186 0.000 1.930 201 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 201 A C 2.506 180.189 177.584 0.164 0.000 1.175 201 A CA 0.994 53.122 52.037 0.151 0.000 0.627 201 A CB -0.597 18.462 19.000 0.098 0.000 0.815 201 A HN 0.141 nan 8.150 nan 0.000 0.443 202 V N -1.349 118.660 119.914 0.158 0.000 2.427 202 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 202 V C 2.328 178.497 176.094 0.125 0.000 1.051 202 V CA 1.951 64.283 62.300 0.054 0.000 1.048 202 V CB -1.037 30.817 31.823 0.052 0.000 0.666 202 V HN 0.728 nan 8.190 nan 0.000 0.456 203 Y N 1.642 122.094 120.300 0.254 0.000 2.145 203 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 203 Y C 2.397 178.403 175.900 0.176 0.000 1.145 203 Y CA 1.743 60.054 58.100 0.351 0.000 1.148 203 Y CB -0.519 38.183 38.460 0.403 0.000 0.981 203 Y HN 0.142 nan 8.280 nan 0.000 0.507 204 A N -0.856 122.118 122.820 0.256 0.000 1.902 204 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 204 A C 2.490 180.061 177.584 -0.022 0.000 1.181 204 A CA 1.964 54.059 52.037 0.098 0.000 0.623 204 A CB -1.415 17.674 19.000 0.150 0.000 0.818 204 A HN 0.540 nan 8.150 nan 0.000 0.443 205 S N -0.646 115.064 115.700 0.017 0.000 2.348 205 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 205 S C 1.934 176.494 174.600 -0.068 0.000 1.033 205 S CA 1.654 59.875 58.200 0.034 0.000 1.010 205 S CB -0.551 62.775 63.200 0.209 0.000 0.891 205 S HN 0.297 nan 8.310 nan 0.000 0.442 206 V N 2.669 122.440 119.914 -0.237 0.000 2.287 206 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 206 V C 2.723 178.588 176.094 -0.381 0.000 1.053 206 V CA 2.330 64.359 62.300 -0.452 0.000 1.027 206 V CB -0.872 30.345 31.823 -1.010 0.000 0.646 206 V HN 0.524 nan 8.190 nan 0.000 0.447 207 R N 0.303 120.572 120.500 -0.384 0.000 2.091 207 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 207 R C 2.319 178.520 176.300 -0.165 0.000 1.136 207 R CA 2.015 57.939 56.100 -0.295 0.000 0.959 207 R CB -0.787 29.295 30.300 -0.363 0.000 0.856 207 R HN 0.535 nan 8.270 nan 0.000 0.437 208 G N 0.783 109.507 108.800 -0.127 0.000 2.408 208 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 208 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 208 G C 1.474 176.338 174.900 -0.060 0.000 1.150 208 G CA 0.594 45.652 45.100 -0.069 0.000 0.776 208 G HN 0.249 nan 8.290 nan 0.000 0.542 209 L N -0.094 121.081 121.223 -0.080 0.000 2.056 209 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 209 L C 2.883 179.714 176.870 -0.065 0.000 1.078 209 L CA 0.439 55.238 54.840 -0.069 0.000 0.749 209 L CB -0.368 41.642 42.059 -0.082 0.000 0.901 209 L HN 0.168 nan 8.230 nan 0.000 0.433 210 L N -0.909 120.256 121.223 -0.098 0.000 2.017 210 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 210 L C 2.550 179.422 176.870 0.003 0.000 1.073 210 L CA 0.912 55.712 54.840 -0.066 0.000 0.745 210 L CB -0.511 41.486 42.059 -0.104 0.000 0.894 210 L HN 0.251 nan 8.230 nan 0.000 0.432 211 L N 0.182 121.400 121.223 -0.008 0.000 2.017 211 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 211 L C 2.548 179.475 176.870 0.095 0.000 1.073 211 L CA 1.735 56.605 54.840 0.050 0.000 0.745 211 L CB -1.284 40.783 42.059 0.013 0.000 0.894 211 L HN 0.310 nan 8.230 nan 0.000 0.432 212 K N -0.151 120.271 120.400 0.037 0.000 2.009 212 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 212 K C 2.074 178.693 176.600 0.031 0.000 1.049 212 K CA 1.782 58.084 56.287 0.025 0.000 0.929 212 K CB -0.048 32.452 32.500 -0.000 0.000 0.714 212 K HN 0.227 nan 8.250 nan 0.000 0.440 213 A N 0.649 123.488 122.820 0.032 0.000 1.908 213 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 213 A C 2.037 179.652 177.584 0.051 0.000 1.181 213 A CA 1.550 53.604 52.037 0.029 0.000 0.627 213 A CB -0.859 18.152 19.000 0.017 0.000 0.818 213 A HN 0.575 nan 8.150 nan 0.000 0.445 214 F N 0.917 120.845 119.950 -0.038 0.000 2.134 214 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 214 F C 2.422 178.201 175.800 -0.035 0.000 1.097 214 F CA 1.346 59.322 58.000 -0.039 0.000 1.264 214 F CB -0.407 38.564 39.000 -0.048 0.000 1.001 214 F HN 0.228 nan 8.300 nan 0.000 0.479 215 A N -0.037 122.735 122.820 -0.081 0.000 1.930 215 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 215 A C 2.013 179.509 177.584 -0.146 0.000 1.176 215 A CA 1.492 53.432 52.037 -0.162 0.000 0.632 215 A CB -0.648 18.364 19.000 0.021 0.000 0.819 215 A HN 0.564 nan 8.150 nan 0.000 0.445 216 E N -0.401 119.752 120.200 -0.078 0.000 2.447 216 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 216 E C -0.275 176.301 176.600 -0.039 0.000 1.028 216 E CA 0.088 56.460 56.400 -0.047 0.000 0.876 216 E CB 0.079 29.768 29.700 -0.019 0.000 0.885 216 E HN 0.329 nan 8.360 nan 0.000 0.500 217 T N 1.166 115.677 114.554 -0.071 0.000 2.761 217 T HA 0.054 4.404 4.350 -0.000 0.000 0.296 217 T C -0.459 174.212 174.700 -0.048 0.000 0.934 217 T CA -0.228 61.849 62.100 -0.038 0.000 1.091 217 T CB 0.381 69.225 68.868 -0.040 0.000 0.896 217 T HN 0.113 nan 8.240 nan 0.000 0.515 218 H N 2.739 121.774 119.070 -0.059 0.000 3.015 218 H HA 0.325 4.881 4.556 -0.000 0.000 0.268 218 H C 0.383 175.689 175.328 -0.037 0.000 1.113 218 H CA 0.056 56.074 56.048 -0.050 0.000 1.479 218 H CB 0.160 29.911 29.762 -0.018 0.000 1.493 218 H HN 0.464 nan 8.280 nan 0.000 0.486 219 S N 4.597 120.066 115.700 -0.385 0.000 2.505 219 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 219 S C 1.078 175.532 174.600 -0.244 0.000 1.274 219 S CA -0.637 57.410 58.200 -0.254 0.000 1.053 219 S CB 0.192 63.266 63.200 -0.211 0.000 0.919 219 S HN 0.800 nan 8.310 nan 0.000 0.490 220 L N 3.856 125.022 121.223 -0.096 0.000 2.590 220 L HA 0.509 4.849 4.340 -0.000 0.000 0.227 220 L C 0.629 177.526 176.870 0.045 0.000 1.099 220 L CA 0.096 54.904 54.840 -0.053 0.000 0.872 220 L CB 0.140 42.187 42.059 -0.020 0.000 1.088 220 L HN 0.753 nan 8.230 nan 0.000 0.479 221 A N -0.977 121.870 122.820 0.044 0.000 2.569 221 A HA 0.256 4.576 4.320 -0.000 0.000 0.292 221 A C -0.117 177.461 177.584 -0.010 0.000 1.032 221 A CA -0.619 51.462 52.037 0.074 0.000 0.669 221 A CB 0.384 19.493 19.000 0.181 0.000 1.290 221 A HN -0.056 nan 8.150 nan 0.000 0.422 222 L N 0.023 121.205 121.223 -0.068 0.000 2.191 222 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 222 L C 2.299 179.176 176.870 0.012 0.000 1.103 222 L CA 1.895 56.716 54.840 -0.032 0.000 0.769 222 L CB -0.107 41.909 42.059 -0.071 0.000 0.908 222 L HN 1.002 nan 8.230 nan 0.000 0.438 223 Q N -0.808 119.002 119.800 0.016 0.000 2.119 223 Q HA -0.253 4.087 4.340 -0.000 0.000 0.201 223 Q C 2.057 178.107 176.000 0.082 0.000 0.972 223 Q CA 1.481 57.312 55.803 0.047 0.000 0.847 223 Q CB -0.143 28.620 28.738 0.043 0.000 0.903 223 Q HN 0.492 nan 8.270 nan 0.000 0.433 224 Q N -0.490 119.349 119.800 0.066 0.000 2.123 224 Q HA -0.123 4.217 4.340 -0.000 0.000 0.199 224 Q C 1.556 177.624 176.000 0.115 0.000 0.966 224 Q CA 1.478 57.332 55.803 0.085 0.000 0.845 224 Q CB 0.153 28.918 28.738 0.045 0.000 0.907 224 Q HN 0.370 nan 8.270 nan 0.000 0.439 225 T N 1.204 115.800 114.554 0.071 0.000 2.708 225 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 225 T C 1.711 176.472 174.700 0.102 0.000 1.037 225 T CA 1.600 63.743 62.100 0.070 0.000 1.146 225 T CB -0.227 68.681 68.868 0.066 0.000 0.865 225 T HN 0.365 nan 8.240 nan 0.000 0.435 226 M N -0.112 119.549 119.600 0.101 0.000 2.108 226 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 226 M C 2.131 178.473 176.300 0.071 0.000 1.066 226 M CA 1.724 57.070 55.300 0.078 0.000 1.107 226 M CB -0.307 32.332 32.600 0.064 0.000 1.356 226 M HN 0.334 nan 8.290 nan 0.000 0.406 227 Y N 1.296 121.602 120.300 0.010 0.000 2.128 227 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 227 Y C 2.169 178.073 175.900 0.005 0.000 1.154 227 Y CA 2.094 60.198 58.100 0.006 0.000 1.149 227 Y CB -0.201 38.264 38.460 0.007 0.000 0.976 227 Y HN 0.299 nan 8.280 nan 0.000 0.505 228 E N -0.046 120.204 120.200 0.083 0.000 2.153 228 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 228 E C 2.226 178.788 176.600 -0.063 0.000 0.988 228 E CA 1.575 57.981 56.400 0.010 0.000 0.811 228 E CB -0.430 29.312 29.700 0.070 0.000 0.746 228 E HN 0.626 nan 8.360 nan 0.000 0.466 229 M N -0.238 119.341 119.600 -0.035 0.000 2.099 229 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 229 M C 2.357 178.593 176.300 -0.107 0.000 1.067 229 M CA 1.820 57.094 55.300 -0.044 0.000 1.124 229 M CB -0.502 32.098 32.600 -0.000 0.000 1.353 229 M HN 0.136 nan 8.290 nan 0.000 0.410 230 G N -0.341 108.372 108.800 -0.144 0.000 2.402 230 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 230 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 230 G C 1.600 176.365 174.900 -0.225 0.000 1.162 230 G CA 0.564 45.559 45.100 -0.175 0.000 0.777 230 G HN 0.350 nan 8.290 nan 0.000 0.539 231 R N 0.488 120.782 120.500 -0.344 0.000 2.091 231 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 231 R C 2.876 179.078 176.300 -0.164 0.000 1.136 231 R CA 1.470 57.382 56.100 -0.313 0.000 0.959 231 R CB -0.374 29.688 30.300 -0.397 0.000 0.856 231 R HN 0.294 nan 8.270 nan 0.000 0.437 232 A N 0.122 122.862 122.820 -0.133 0.000 1.908 232 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 232 A C 2.239 179.770 177.584 -0.088 0.000 1.181 232 A CA 1.741 53.723 52.037 -0.092 0.000 0.627 232 A CB -0.481 18.474 19.000 -0.075 0.000 0.818 232 A HN 0.236 nan 8.150 nan 0.000 0.445 233 V N 0.433 120.283 119.914 -0.105 0.000 2.323 233 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 233 V C 2.403 178.475 176.094 -0.036 0.000 1.041 233 V CA 1.584 63.831 62.300 -0.087 0.000 1.025 233 V CB -0.679 31.026 31.823 -0.198 0.000 0.656 233 V HN 0.498 nan 8.190 nan 0.000 0.451 234 I N 0.349 120.883 120.570 -0.061 0.000 2.264 234 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 234 I C 2.486 178.592 176.117 -0.020 0.000 1.111 234 I CA 1.595 62.880 61.300 -0.026 0.000 1.382 234 I CB -1.245 36.729 38.000 -0.043 0.000 1.060 234 I HN 0.481 nan 8.210 nan 0.000 0.418 235 E N -0.018 120.154 120.200 -0.047 0.000 2.152 235 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 235 E C 2.028 178.584 176.600 -0.073 0.000 0.983 235 E CA 1.472 57.843 56.400 -0.049 0.000 0.818 235 E CB 0.017 29.685 29.700 -0.052 0.000 0.758 235 E HN 0.448 nan 8.360 nan 0.000 0.467 236 T N -0.563 113.924 114.554 -0.111 0.000 2.937 236 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 236 T C 0.130 174.600 174.700 -0.383 0.000 1.051 236 T CA 0.777 62.727 62.100 -0.250 0.000 1.141 236 T CB -0.036 68.638 68.868 -0.322 0.000 0.879 236 T HN 0.136 nan 8.240 nan 0.000 0.459 237 H N 0.819 119.869 119.070 -0.032 0.000 2.673 237 H HA 0.293 4.849 4.556 -0.000 0.000 0.293 237 H C -1.975 173.371 175.328 0.029 0.000 1.065 237 H CA -2.030 54.020 56.048 0.002 0.000 1.236 237 H CB 1.506 31.274 29.762 0.011 0.000 1.389 237 H HN 0.021 nan 8.280 nan 0.000 0.481 238 P HA -0.176 nan 4.420 nan 0.000 0.222 238 P C 1.188 178.564 177.300 0.126 0.000 1.147 238 P CA 0.881 64.033 63.100 0.087 0.000 0.790 238 P CB 0.440 32.169 31.700 0.049 0.000 0.780 239 E N -0.313 119.990 120.200 0.173 0.000 2.511 239 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 239 E C 0.352 177.140 176.600 0.313 0.000 1.066 239 E CA 0.329 56.851 56.400 0.204 0.000 0.871 239 E CB -0.389 29.407 29.700 0.160 0.000 0.863 239 E HN 0.314 nan 8.360 nan 0.000 0.520 240 I N 1.814 122.542 120.570 0.264 0.000 2.362 240 I HA 0.119 4.289 4.170 -0.000 0.000 0.289 240 I C 0.316 176.528 176.117 0.159 0.000 0.994 240 I CA -0.582 60.855 61.300 0.228 0.000 1.158 240 I CB 1.603 39.696 38.000 0.154 0.000 1.315 240 I HN -0.262 nan 8.210 nan 0.000 0.451 241 D N 4.114 124.610 120.400 0.161 0.000 2.216 241 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 241 D C 0.220 176.597 176.300 0.128 0.000 0.960 241 D CA 1.133 55.215 54.000 0.138 0.000 0.861 241 D CB 0.544 41.434 40.800 0.151 0.000 0.985 241 D HN 0.722 nan 8.370 nan 0.000 0.493 242 E N -0.694 119.602 120.200 0.159 0.000 2.407 242 E HA 0.484 4.834 4.350 -0.000 0.000 0.279 242 E C -1.208 175.499 176.600 0.177 0.000 1.012 242 E CA -0.856 55.626 56.400 0.136 0.000 0.800 242 E CB 2.069 31.854 29.700 0.141 0.000 1.276 242 E HN -0.049 nan 8.360 nan 0.000 0.452 243 I N 0.946 121.575 120.570 0.098 0.000 2.512 243 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 243 I C -1.603 174.528 176.117 0.024 0.000 1.069 243 I CA -0.649 60.736 61.300 0.142 0.000 1.056 243 I CB 1.385 39.437 38.000 0.087 0.000 1.229 243 I HN 0.500 nan 8.210 nan 0.000 0.429 244 K N 8.004 128.402 120.400 -0.004 0.000 2.164 244 K HA 0.706 5.026 4.320 -0.000 0.000 0.258 244 K C -1.153 175.439 176.600 -0.013 0.000 0.951 244 K CA -0.729 55.481 56.287 -0.127 0.000 0.844 244 K CB 2.275 34.530 32.500 -0.407 0.000 1.099 244 K HN 0.565 nan 8.250 nan 0.000 0.435 245 M N 0.830 120.412 119.600 -0.029 0.000 2.446 245 M HA 0.220 4.699 4.480 -0.000 0.000 0.294 245 M C -0.905 175.388 176.300 -0.012 0.000 1.158 245 M CA -0.643 54.658 55.300 0.003 0.000 0.899 245 M CB 2.537 35.142 32.600 0.007 0.000 1.687 245 M HN 0.418 nan 8.290 nan 0.000 0.455 246 S N 3.709 119.407 115.700 -0.003 0.000 2.718 246 S HA 0.669 5.139 4.470 -0.000 0.000 0.294 246 S C -1.360 173.233 174.600 -0.011 0.000 1.157 246 S CA -0.636 57.563 58.200 -0.003 0.000 1.121 246 S CB 0.339 63.543 63.200 0.007 0.000 1.015 246 S HN 0.640 nan 8.310 nan 0.000 0.479 247 L N 7.200 128.414 121.223 -0.015 0.000 2.316 247 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 247 L C -2.225 174.625 176.870 -0.034 0.000 1.006 247 L CA -2.093 52.724 54.840 -0.039 0.000 0.836 247 L CB 1.940 43.975 42.059 -0.040 0.000 1.221 247 L HN 0.431 nan 8.230 nan 0.000 0.418 248 P HA 0.073 nan 4.420 nan 0.000 0.278 248 P C -0.941 176.294 177.300 -0.109 0.000 1.238 248 P CA -0.527 62.555 63.100 -0.031 0.000 0.794 248 P CB 1.261 32.842 31.700 -0.198 0.000 0.955 249 N N 2.786 121.402 118.700 -0.139 0.000 2.767 249 N HA 0.055 4.795 4.740 -0.000 0.000 0.238 249 N C -0.317 174.895 175.510 -0.496 0.000 1.083 249 N CA -0.167 52.708 53.050 -0.293 0.000 0.964 249 N CB -0.066 38.231 38.487 -0.317 0.000 1.252 249 N HN 0.139 nan 8.380 nan 0.000 0.512 250 K N 3.035 123.257 120.400 -0.296 0.000 2.307 250 K HA 0.014 4.334 4.320 -0.000 0.000 0.285 250 K C -0.360 176.125 176.600 -0.192 0.000 1.073 250 K CA -0.132 56.011 56.287 -0.240 0.000 0.996 250 K CB -0.174 32.260 32.500 -0.109 0.000 0.994 250 K HN 0.536 nan 8.250 nan 0.000 0.452 251 H N 1.893 120.871 119.070 -0.155 0.000 2.975 251 H HA 0.022 4.578 4.556 -0.000 0.000 0.303 251 H C -0.385 174.629 175.328 -0.524 0.000 1.023 251 H CA 0.148 55.951 56.048 -0.408 0.000 1.473 251 H CB 0.197 29.547 29.762 -0.687 0.000 1.498 251 H HN 0.375 nan 8.280 nan 0.000 0.549 252 H N 3.531 122.390 119.070 -0.352 0.000 2.718 252 H HA 0.169 4.725 4.556 -0.000 0.000 0.295 252 H C -0.822 174.507 175.328 0.001 0.000 1.051 252 H CA -0.619 55.340 56.048 -0.149 0.000 1.260 252 H CB -0.131 29.536 29.762 -0.159 0.000 1.403 252 H HN 0.472 nan 8.280 nan 0.000 0.488 253 F N 2.523 122.654 119.950 0.301 0.000 2.438 253 F HA 0.097 4.624 4.527 -0.000 0.000 0.356 253 F C 0.463 176.433 175.800 0.284 0.000 1.099 253 F CA -0.841 57.334 58.000 0.291 0.000 1.185 253 F CB 0.511 39.652 39.000 0.235 0.000 1.115 253 F HN 0.354 nan 8.300 nan 0.000 0.526 254 L N 5.539 126.941 121.223 0.300 0.000 2.530 254 L HA 0.201 4.540 4.340 -0.000 0.000 0.273 254 L C -0.283 176.591 176.870 0.006 0.000 1.141 254 L CA 0.115 54.870 54.840 -0.141 0.000 0.905 254 L CB -0.124 41.844 42.059 -0.152 0.000 1.202 254 L HN 0.348 nan 8.230 nan 0.000 0.473 255 V N 4.212 124.122 119.914 -0.008 0.000 2.673 255 V HA -0.005 4.115 4.120 -0.000 0.000 0.303 255 V C 0.420 176.519 176.094 0.007 0.000 1.046 255 V CA -0.369 61.966 62.300 0.059 0.000 1.126 255 V CB 0.718 32.600 31.823 0.097 0.000 0.934 255 V HN 0.723 nan 8.190 nan 0.000 0.487 256 D N 4.287 124.683 120.400 -0.006 0.000 2.352 256 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 256 D C 0.568 176.782 176.300 -0.144 0.000 1.224 256 D CA 0.105 54.062 54.000 -0.072 0.000 0.879 256 D CB 0.631 41.372 40.800 -0.098 0.000 1.057 256 D HN 0.485 nan 8.370 nan 0.000 0.491 257 L N 3.020 124.188 121.223 -0.092 0.000 2.640 257 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 257 L C 2.136 178.900 176.870 -0.177 0.000 1.123 257 L CA -0.183 54.624 54.840 -0.054 0.000 0.900 257 L CB 0.002 42.152 42.059 0.151 0.000 1.146 257 L HN 0.464 nan 8.230 nan 0.000 0.484 258 Q N 1.342 121.024 119.800 -0.196 0.000 2.096 258 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 258 Q C -0.562 175.305 176.000 -0.222 0.000 0.982 258 Q CA 1.661 57.374 55.803 -0.150 0.000 0.850 258 Q CB -0.533 28.137 28.738 -0.113 0.000 0.901 258 Q HN 0.346 nan 8.270 nan 0.000 0.422 259 P HA -0.141 nan 4.420 nan 0.000 0.226 259 P C -0.047 177.078 177.300 -0.292 0.000 1.146 259 P CA 1.204 64.054 63.100 -0.417 0.000 0.773 259 P CB -0.133 31.210 31.700 -0.595 0.000 0.772 260 F N -2.613 117.332 119.950 -0.008 0.000 2.695 260 F HA 0.380 4.907 4.527 -0.000 0.000 0.303 260 F C 1.585 177.382 175.800 -0.004 0.000 1.091 260 F CA -0.064 57.932 58.000 -0.006 0.000 1.300 260 F CB -0.062 38.934 39.000 -0.007 0.000 1.071 260 F HN -0.083 nan 8.300 nan 0.000 0.578 261 G N 1.251 110.103 108.800 0.086 0.000 2.137 261 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 261 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 261 G C -0.269 174.666 174.900 0.058 0.000 1.002 261 G CA -0.275 44.859 45.100 0.057 0.000 0.702 261 G HN 0.429 nan 8.290 nan 0.000 0.515 262 Q N 0.092 119.932 119.800 0.066 0.000 2.423 262 Q HA 0.555 4.895 4.340 -0.000 0.000 0.278 262 Q C -0.668 175.351 176.000 0.031 0.000 1.097 262 Q CA -0.832 55.006 55.803 0.060 0.000 0.809 262 Q CB 1.923 30.720 28.738 0.097 0.000 1.391 262 Q HN 0.387 nan 8.270 nan 0.000 0.428 263 D N 0.094 120.508 120.400 0.024 0.000 2.478 263 D HA 0.242 4.882 4.640 -0.000 0.000 0.263 263 D C -0.519 175.786 176.300 0.009 0.000 1.153 263 D CA -0.622 53.384 54.000 0.009 0.000 1.038 263 D CB 0.674 41.480 40.800 0.009 0.000 1.120 263 D HN 0.345 nan 8.370 nan 0.000 0.564 264 N N -0.041 118.654 118.700 -0.007 0.000 2.707 264 N HA 0.222 4.962 4.740 -0.000 0.000 0.249 264 N C -2.717 172.775 175.510 -0.031 0.000 1.299 264 N CA -1.425 51.607 53.050 -0.029 0.000 0.769 264 N CB 1.275 39.723 38.487 -0.066 0.000 1.236 264 N HN 0.165 nan 8.380 nan 0.000 0.524 265 P HA 0.203 nan 4.420 nan 0.000 0.230 265 P C -0.779 176.551 177.300 0.050 0.000 1.791 265 P CA -0.032 63.083 63.100 0.026 0.000 1.020 265 P CB -0.519 31.203 31.700 0.036 0.000 1.977 266 N N 1.314 120.028 118.700 0.023 0.000 2.738 266 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 266 N C 0.453 176.112 175.510 0.248 0.000 1.047 266 N CA 0.942 54.070 53.050 0.130 0.000 0.707 266 N CB -1.177 37.453 38.487 0.239 0.000 0.937 266 N HN 0.561 nan 8.380 nan 0.000 0.545 267 E N -0.986 119.238 120.200 0.039 0.000 2.444 267 E HA 0.131 4.481 4.350 -0.000 0.000 0.203 267 E C 0.136 176.839 176.600 0.173 0.000 0.847 267 E CA 0.171 56.686 56.400 0.192 0.000 1.142 267 E CB 0.623 30.386 29.700 0.105 0.000 1.125 267 E HN 0.046 nan 8.360 nan 0.000 0.521 268 V N 2.922 122.767 119.914 -0.116 0.000 2.383 268 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 268 V C -0.857 175.103 176.094 -0.223 0.000 1.036 268 V CA -0.137 62.150 62.300 -0.022 0.000 0.889 268 V CB 0.123 31.952 31.823 0.010 0.000 0.985 268 V HN 0.043 nan 8.190 nan 0.000 0.459 269 F N 3.507 123.562 119.950 0.175 0.000 2.577 269 F HA 0.511 5.038 4.527 -0.000 0.000 0.318 269 F C -0.429 175.531 175.800 0.266 0.000 1.065 269 F CA -1.117 57.018 58.000 0.224 0.000 0.929 269 F CB 1.750 40.888 39.000 0.229 0.000 1.237 269 F HN 0.477 nan 8.300 nan 0.000 0.468 270 Y N 1.510 122.016 120.300 0.344 0.000 2.334 270 Y HA 0.727 5.277 4.550 -0.000 0.000 0.336 270 Y C -0.763 175.240 175.900 0.172 0.000 0.960 270 Y CA -1.127 57.113 58.100 0.234 0.000 1.164 270 Y CB 1.024 39.624 38.460 0.234 0.000 1.155 270 Y HN 0.730 nan 8.280 nan 0.000 0.478 271 A N 5.904 128.569 122.820 -0.258 0.000 2.391 271 A HA 0.671 4.991 4.320 -0.000 0.000 0.316 271 A C -0.027 177.158 177.584 -0.665 0.000 1.381 271 A CA -0.175 51.475 52.037 -0.645 0.000 0.998 271 A CB -0.671 17.984 19.000 -0.576 0.000 1.147 271 A HN 0.957 nan 8.150 nan 0.000 0.545 272 A N 2.507 124.894 122.820 -0.723 0.000 2.388 272 A HA 0.443 4.763 4.320 -0.000 0.000 0.257 272 A C 0.571 178.081 177.584 -0.122 0.000 1.095 272 A CA -0.336 51.450 52.037 -0.418 0.000 0.791 272 A CB 0.206 19.186 19.000 -0.034 0.000 1.029 272 A HN 0.758 nan 8.150 nan 0.000 0.489 273 D N 0.886 121.285 120.400 -0.002 0.000 2.107 273 D HA 0.040 4.680 4.640 -0.000 0.000 0.204 273 D C 0.541 176.923 176.300 0.137 0.000 0.978 273 D CA 1.335 55.355 54.000 0.035 0.000 0.852 273 D CB 0.084 40.920 40.800 0.060 0.000 1.008 273 D HN 0.634 nan 8.370 nan 0.000 0.458 274 R N 0.354 120.962 120.500 0.181 0.000 2.771 274 R HA 0.483 4.823 4.340 -0.000 0.000 0.274 274 R C -2.159 174.254 176.300 0.188 0.000 0.987 274 R CA -1.320 54.923 56.100 0.238 0.000 0.908 274 R CB 2.015 32.430 30.300 0.191 0.000 1.213 274 R HN 0.079 nan 8.270 nan 0.000 0.468 275 P HA 0.276 nan 4.420 nan 0.000 0.282 275 P C -1.479 175.964 177.300 0.239 0.000 1.287 275 P CA -0.306 62.852 63.100 0.096 0.000 0.792 275 P CB 0.539 32.244 31.700 0.009 0.000 1.163 276 Y N -4.074 116.284 120.300 0.096 0.000 2.571 276 Y HA 0.639 5.189 4.550 -0.000 0.000 0.341 276 Y C -0.016 175.881 175.900 -0.006 0.000 1.076 276 Y CA -1.495 56.605 58.100 -0.001 0.000 1.029 276 Y CB 0.470 38.852 38.460 -0.131 0.000 1.308 276 Y HN 0.544 nan 8.280 nan 0.000 0.461 277 G N 1.528 110.356 108.800 0.047 0.000 2.483 277 G HA2 0.426 4.386 3.960 -0.000 0.000 0.248 277 G HA3 0.426 4.386 3.960 -0.000 0.000 0.248 277 G C -1.646 173.287 174.900 0.055 0.000 1.248 277 G CA -0.443 44.668 45.100 0.019 0.000 0.838 277 G HN 0.735 nan 8.290 nan 0.000 0.566 278 L N 2.515 123.747 121.223 0.015 0.000 2.485 278 L HA 0.511 4.851 4.340 -0.000 0.000 0.260 278 L C -1.070 175.804 176.870 0.007 0.000 0.998 278 L CA -0.809 54.062 54.840 0.051 0.000 0.883 278 L CB 1.301 43.395 42.059 0.057 0.000 1.196 278 L HN 0.307 nan 8.230 nan 0.000 0.443 279 I N 4.031 124.599 120.570 -0.002 0.000 2.331 279 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 279 I C -0.013 176.102 176.117 -0.003 0.000 0.998 279 I CA 0.017 61.310 61.300 -0.010 0.000 1.267 279 I CB 1.295 39.282 38.000 -0.021 0.000 1.386 279 I HN 0.537 nan 8.210 nan 0.000 0.476 280 E N 5.260 125.457 120.200 -0.005 0.000 2.314 280 E HA 0.900 5.250 4.350 -0.000 0.000 0.272 280 E C -1.233 175.357 176.600 -0.016 0.000 0.884 280 E CA -1.174 55.218 56.400 -0.013 0.000 0.753 280 E CB 2.646 32.334 29.700 -0.019 0.000 1.213 280 E HN 0.614 nan 8.360 nan 0.000 0.432 281 A N 1.326 124.130 122.820 -0.027 0.000 2.601 281 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 281 A C -1.199 176.349 177.584 -0.059 0.000 1.075 281 A CA -0.745 51.277 52.037 -0.025 0.000 0.671 281 A CB 2.001 21.015 19.000 0.024 0.000 1.277 281 A HN 0.392 nan 8.150 nan 0.000 0.417 282 T N 1.973 116.488 114.554 -0.065 0.000 2.792 282 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 282 T C -0.530 174.148 174.700 -0.037 0.000 0.990 282 T CA -0.257 61.784 62.100 -0.099 0.000 0.960 282 T CB 0.628 69.404 68.868 -0.154 0.000 0.939 282 T HN 0.430 nan 8.240 nan 0.000 0.439 283 I N 4.383 124.928 120.570 -0.043 0.000 2.441 283 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 283 I C 0.164 176.264 176.117 -0.028 0.000 0.994 283 I CA -0.741 60.530 61.300 -0.049 0.000 1.144 283 I CB 1.531 39.448 38.000 -0.138 0.000 1.314 283 I HN 0.805 nan 8.210 nan 0.000 0.445 284 Q N 4.643 124.439 119.800 -0.006 0.000 2.737 284 Q HA 0.550 4.890 4.340 -0.000 0.000 0.307 284 Q C -0.995 175.023 176.000 0.030 0.000 0.905 284 Q CA -1.156 54.660 55.803 0.021 0.000 0.753 284 Q CB 2.098 30.861 28.738 0.042 0.000 1.463 284 Q HN 0.486 nan 8.270 nan 0.000 0.455 285 R N 1.190 121.718 120.500 0.046 0.000 2.347 285 R HA 0.073 4.413 4.340 -0.000 0.000 0.304 285 R C -0.302 176.029 176.300 0.052 0.000 1.072 285 R CA -0.023 56.106 56.100 0.048 0.000 0.980 285 R CB 0.745 31.080 30.300 0.060 0.000 0.986 285 R HN 0.712 nan 8.270 nan 0.000 0.448 286 E N 2.853 123.081 120.200 0.047 0.000 2.502 286 E HA -0.080 4.269 4.350 -0.000 0.000 0.261 286 E C 0.527 177.157 176.600 0.049 0.000 0.974 286 E CA 1.174 57.603 56.400 0.047 0.000 0.936 286 E CB 0.245 29.971 29.700 0.043 0.000 0.926 286 E HN 0.865 nan 8.360 nan 0.000 0.459 287 G N 3.174 112.003 108.800 0.049 0.000 2.162 287 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 287 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 287 G C 0.220 175.157 174.900 0.061 0.000 0.976 287 G CA 0.544 45.674 45.100 0.050 0.000 0.655 287 G HN 0.915 nan 8.290 nan 0.000 0.533 288 S N -0.967 114.776 115.700 0.071 0.000 2.645 288 S HA 0.547 5.017 4.470 -0.000 0.000 0.266 288 S C 0.553 175.215 174.600 0.103 0.000 1.258 288 S CA -0.087 58.167 58.200 0.090 0.000 0.990 288 S CB 1.347 64.608 63.200 0.101 0.000 0.967 288 S HN 0.599 nan 8.310 nan 0.000 0.556 289 R N 0.776 121.355 120.500 0.131 0.000 2.609 289 R HA 0.304 4.644 4.340 -0.000 0.000 0.271 289 R C 0.489 176.904 176.300 0.191 0.000 1.403 289 R CA -0.022 56.169 56.100 0.151 0.000 1.138 289 R CB -0.800 29.608 30.300 0.181 0.000 1.142 289 R HN 0.789 nan 8.270 nan 0.000 0.559 290 A N 2.745 125.648 122.820 0.139 0.000 2.416 290 A HA 0.118 4.438 4.320 -0.000 0.000 0.252 290 A C 0.938 178.603 177.584 0.135 0.000 1.353 290 A CA 0.718 52.829 52.037 0.124 0.000 0.996 290 A CB -0.312 18.719 19.000 0.052 0.000 0.961 290 A HN 0.861 nan 8.150 nan 0.000 0.523 291 D N -1.740 118.776 120.400 0.192 0.000 2.539 291 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 291 D C 0.304 176.741 176.300 0.228 0.000 1.256 291 D CA -0.283 53.820 54.000 0.172 0.000 0.810 291 D CB -0.677 40.180 40.800 0.095 0.000 1.090 291 D HN 0.688 nan 8.370 nan 0.000 0.519 292 H N 0.733 119.951 119.070 0.247 0.000 3.152 292 H HA 0.119 4.675 4.556 -0.000 0.000 0.319 292 H C -1.482 173.934 175.328 0.147 0.000 0.994 292 H CA -0.165 55.986 56.048 0.172 0.000 1.370 292 H CB 1.506 31.342 29.762 0.123 0.000 1.322 292 H HN 0.006 nan 8.280 nan 0.000 0.590 293 P HA -0.163 nan 4.420 nan 0.000 0.218 293 P C 1.682 179.044 177.300 0.104 0.000 1.148 293 P CA 1.089 64.198 63.100 0.015 0.000 0.822 293 P CB 0.084 31.724 31.700 -0.100 0.000 0.784 294 I N -1.793 118.902 120.570 0.209 0.000 2.399 294 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 294 I C 1.101 177.115 176.117 -0.172 0.000 1.146 294 I CA 1.365 62.621 61.300 -0.073 0.000 1.412 294 I CB -0.192 37.619 38.000 -0.315 0.000 1.076 294 I HN 0.014 nan 8.210 nan 0.000 0.432 295 W N -0.058 121.298 121.300 0.093 0.000 3.077 295 W HA 0.011 4.671 4.660 -0.000 0.000 0.245 295 W C 2.329 178.863 176.519 0.026 0.000 1.316 295 W CA -0.093 57.278 57.345 0.043 0.000 1.537 295 W CB -0.005 29.486 29.460 0.051 0.000 1.131 295 W HN 0.038 nan 8.180 nan 0.000 0.695 296 S N -0.365 115.448 115.700 0.189 0.000 2.470 296 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 296 S C 1.062 175.700 174.600 0.064 0.000 1.024 296 S CA 0.775 59.043 58.200 0.114 0.000 0.931 296 S CB -0.891 62.353 63.200 0.075 0.000 0.791 296 S HN 0.505 nan 8.310 nan 0.000 0.513 297 N N 0.000 118.719 118.700 0.032 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 297 N CB 0.000 38.493 38.487 0.009 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667