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 2yze_1_D DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.697 174.700 -0.005 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 1.862 122.259 120.400 -0.006 0.000 2.240 12 K HA 0.794 5.114 4.320 -0.000 0.000 0.271 12 K C -0.408 176.187 176.600 -0.008 0.000 1.018 12 K CA -0.508 55.775 56.287 -0.007 0.000 0.874 12 K CB 1.073 33.569 32.500 -0.007 0.000 1.098 12 K HN 0.718 nan 8.250 nan 0.000 0.458 13 V N 2.593 122.502 119.914 -0.008 0.000 2.472 13 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 13 V C -0.253 175.833 176.094 -0.013 0.000 1.037 13 V CA -0.770 61.524 62.300 -0.010 0.000 0.908 13 V CB 1.640 33.458 31.823 -0.008 0.000 0.985 13 V HN 0.635 nan 8.190 nan 0.000 0.454 14 V N 5.362 125.265 119.914 -0.017 0.000 2.735 14 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 14 V C -0.446 175.626 176.094 -0.036 0.000 1.061 14 V CA -0.812 61.474 62.300 -0.023 0.000 0.913 14 V CB 1.977 33.787 31.823 -0.020 0.000 1.005 14 V HN 0.697 nan 8.190 nan 0.000 0.428 15 L N 4.477 125.670 121.223 -0.051 0.000 2.313 15 L HA 0.720 5.060 4.340 -0.000 0.000 0.282 15 L C 0.650 177.471 176.870 -0.082 0.000 1.092 15 L CA 0.942 55.728 54.840 -0.091 0.000 0.831 15 L CB 0.598 42.573 42.059 -0.140 0.000 1.159 15 L HN 0.734 nan 8.230 nan 0.000 0.442 16 G N 3.781 112.534 108.800 -0.077 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 -0.639 174.227 174.900 -0.057 0.000 1.429 16 G CA -0.651 44.417 45.100 -0.054 0.000 1.059 16 G HN 0.664 nan 8.290 nan 0.000 0.581 17 Q N 0.352 120.131 119.800 -0.035 0.000 2.349 17 Q HA 0.276 4.616 4.340 -0.000 0.000 0.287 17 Q C -0.484 175.503 176.000 -0.023 0.000 1.044 17 Q CA 0.720 56.511 55.803 -0.021 0.000 0.918 17 Q CB 0.390 29.121 28.738 -0.013 0.000 1.242 17 Q HN 0.661 nan 8.270 nan 0.000 0.405 18 N N 0.073 118.780 118.700 0.011 0.000 2.745 18 N HA 0.359 5.099 4.740 -0.000 0.000 0.256 18 N C -1.895 173.689 175.510 0.124 0.000 1.268 18 N CA -0.929 52.148 53.050 0.045 0.000 0.887 18 N CB 1.462 39.934 38.487 -0.024 0.000 1.575 18 N HN 0.578 nan 8.380 nan 0.000 0.496 19 Q N -0.612 119.260 119.800 0.119 0.000 2.522 19 Q HA 0.566 4.906 4.340 -0.000 0.000 0.285 19 Q C -1.865 174.192 176.000 0.094 0.000 0.982 19 Q CA -1.088 54.773 55.803 0.097 0.000 0.805 19 Q CB 2.035 30.748 28.738 -0.041 0.000 1.457 19 Q HN 0.814 nan 8.270 nan 0.000 0.394 20 Y N -1.472 118.698 120.300 -0.217 0.000 2.624 20 Y HA 0.879 5.429 4.550 -0.000 0.000 0.334 20 Y C -0.733 174.990 175.900 -0.296 0.000 1.155 20 Y CA -0.021 57.929 58.100 -0.250 0.000 1.046 20 Y CB 1.334 39.615 38.460 -0.298 0.000 1.316 20 Y HN 1.126 nan 8.280 nan 0.000 0.457 21 G N 1.606 110.069 108.800 -0.561 0.000 2.336 21 G HA2 0.388 4.348 3.960 -0.000 0.000 0.286 21 G HA3 0.388 4.348 3.960 -0.000 0.000 0.286 21 G C -2.183 172.537 174.900 -0.300 0.000 1.269 21 G CA -1.157 43.572 45.100 -0.619 0.000 0.873 21 G HN 0.627 nan 8.290 nan 0.000 0.494 22 K N 0.367 120.612 120.400 -0.259 0.000 2.213 22 K HA 0.783 5.103 4.320 -0.000 0.000 0.270 22 K C 0.061 176.584 176.600 -0.128 0.000 1.002 22 K CA 0.223 56.423 56.287 -0.145 0.000 0.868 22 K CB 1.169 33.607 32.500 -0.103 0.000 1.093 22 K HN 1.005 nan 8.250 nan 0.000 0.454 23 A N 3.586 126.352 122.820 -0.090 0.000 2.312 23 A HA 0.431 4.751 4.320 -0.000 0.000 0.328 23 A C -0.809 176.753 177.584 -0.036 0.000 1.158 23 A CA -0.408 51.586 52.037 -0.073 0.000 0.821 23 A CB 0.161 19.122 19.000 -0.066 0.000 1.170 23 A HN 0.933 nan 8.150 nan 0.000 0.490 24 E N -0.161 120.025 120.200 -0.023 0.000 2.240 24 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 24 E C -0.837 175.779 176.600 0.026 0.000 1.385 24 E CA 0.389 56.795 56.400 0.011 0.000 0.686 24 E CB -1.475 28.238 29.700 0.023 0.000 1.125 24 E HN 0.384 nan 8.360 nan 0.000 0.359 25 V N 2.285 122.202 119.914 0.005 0.000 2.389 25 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 25 V C 0.851 176.969 176.094 0.041 0.000 1.049 25 V CA -0.168 62.135 62.300 0.005 0.000 0.932 25 V CB 0.898 32.654 31.823 -0.112 0.000 1.011 25 V HN 0.206 nan 8.190 nan 0.000 0.475 26 R N 4.495 125.070 120.500 0.124 0.000 2.248 26 R HA 0.414 4.754 4.340 -0.000 0.000 0.328 26 R C -0.651 175.782 176.300 0.220 0.000 1.067 26 R CA -0.444 55.755 56.100 0.165 0.000 0.924 26 R CB 1.029 31.422 30.300 0.155 0.000 1.013 26 R HN 0.550 nan 8.270 nan 0.000 0.454 27 L N 3.070 124.397 121.223 0.174 0.000 2.362 27 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 27 L C -1.135 175.827 176.870 0.152 0.000 0.998 27 L CA -0.646 54.316 54.840 0.204 0.000 0.820 27 L CB 2.254 44.353 42.059 0.068 0.000 1.270 27 L HN 0.243 nan 8.230 nan 0.000 0.415 28 V N 4.355 124.348 119.914 0.133 0.000 2.443 28 V HA 0.508 4.628 4.120 -0.000 0.000 0.293 28 V C -0.574 175.522 176.094 0.002 0.000 1.021 28 V CA -0.663 61.663 62.300 0.042 0.000 0.848 28 V CB 1.444 33.263 31.823 -0.008 0.000 0.998 28 V HN 0.745 nan 8.190 nan 0.000 0.424 29 K N 4.667 125.043 120.400 -0.040 0.000 2.293 29 K HA 0.608 4.927 4.320 -0.000 0.000 0.267 29 K C -1.115 175.375 176.600 -0.183 0.000 1.010 29 K CA -0.289 55.944 56.287 -0.089 0.000 0.875 29 K CB 1.497 33.928 32.500 -0.114 0.000 1.106 29 K HN 0.398 nan 8.250 nan 0.000 0.450 30 V N 4.454 124.263 119.914 -0.175 0.000 2.394 30 V HA 0.335 4.454 4.120 -0.000 0.000 0.282 30 V C -0.280 175.680 176.094 -0.224 0.000 1.031 30 V CA -0.666 61.504 62.300 -0.217 0.000 0.881 30 V CB 1.615 33.313 31.823 -0.208 0.000 0.982 30 V HN 0.837 nan 8.190 nan 0.000 0.451 31 T N 6.072 120.495 114.554 -0.219 0.000 2.738 31 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 31 T C 0.467 175.034 174.700 -0.222 0.000 0.962 31 T CA -0.478 61.509 62.100 -0.189 0.000 0.972 31 T CB 0.171 68.951 68.868 -0.147 0.000 0.928 31 T HN 0.834 nan 8.240 nan 0.000 0.474 32 R N 1.495 121.837 120.500 -0.263 0.000 2.688 32 R HA 0.224 4.564 4.340 -0.000 0.000 0.396 32 R C 0.452 176.687 176.300 -0.108 0.000 1.081 32 R CA -0.572 55.328 56.100 -0.333 0.000 1.093 32 R CB -0.707 29.124 30.300 -0.782 0.000 1.338 32 R HN 0.392 nan 8.270 nan 0.000 0.613 33 N N -0.063 118.605 118.700 -0.055 0.000 2.396 33 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 33 N C 0.315 175.835 175.510 0.017 0.000 1.028 33 N CA 1.170 54.207 53.050 -0.022 0.000 0.893 33 N CB 0.187 38.660 38.487 -0.025 0.000 0.967 33 N HN 0.468 nan 8.380 nan 0.000 0.440 34 T N -5.412 109.173 114.554 0.051 0.000 2.907 34 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 34 T C 0.875 175.667 174.700 0.153 0.000 1.066 34 T CA -0.567 61.578 62.100 0.076 0.000 1.012 34 T CB 1.571 70.475 68.868 0.059 0.000 1.184 34 T HN 0.025 nan 8.240 nan 0.000 0.522 35 A N 0.308 123.199 122.820 0.118 0.000 2.125 35 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 35 A C 1.567 179.231 177.584 0.133 0.000 1.156 35 A CA 0.921 53.027 52.037 0.115 0.000 0.671 35 A CB -0.664 18.363 19.000 0.045 0.000 0.794 35 A HN 0.674 nan 8.150 nan 0.000 0.459 36 R N 1.344 121.939 120.500 0.158 0.000 2.593 36 R HA 0.213 4.552 4.340 -0.000 0.000 0.282 36 R C -0.568 175.904 176.300 0.287 0.000 1.300 36 R CA -0.179 56.016 56.100 0.159 0.000 1.221 36 R CB -1.159 29.201 30.300 0.101 0.000 1.157 36 R HN 0.651 nan 8.270 nan 0.000 0.555 37 H N 1.637 120.816 119.070 0.181 0.000 2.790 37 H HA 0.111 4.667 4.556 -0.000 0.000 0.358 37 H C -0.066 175.411 175.328 0.247 0.000 1.103 37 H CA -0.180 55.992 56.048 0.207 0.000 1.426 37 H CB 1.011 30.950 29.762 0.296 0.000 1.424 37 H HN 0.411 nan 8.280 nan 0.000 0.599 38 E N 2.134 122.440 120.200 0.177 0.000 2.277 38 E HA 0.369 4.718 4.350 -0.000 0.000 0.266 38 E C -0.535 175.952 176.600 -0.189 0.000 0.901 38 E CA -0.801 55.618 56.400 0.033 0.000 0.782 38 E CB 2.725 32.415 29.700 -0.016 0.000 1.228 38 E HN 0.337 nan 8.360 nan 0.000 0.424 39 I N 1.702 122.076 120.570 -0.327 0.000 2.466 39 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 39 I C -0.383 175.583 176.117 -0.252 0.000 1.026 39 I CA -0.536 60.488 61.300 -0.459 0.000 1.078 39 I CB 1.688 39.118 38.000 -0.949 0.000 1.249 39 I HN 0.348 nan 8.210 nan 0.000 0.429 40 Q N 3.948 123.622 119.800 -0.209 0.000 2.327 40 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 40 Q C -1.219 174.775 176.000 -0.011 0.000 1.022 40 Q CA -0.626 55.119 55.803 -0.097 0.000 0.773 40 Q CB 2.748 31.368 28.738 -0.196 0.000 1.251 40 Q HN 0.382 nan 8.270 nan 0.000 0.457 41 D N 3.945 124.399 120.400 0.090 0.000 2.440 41 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 41 D C -1.270 175.112 176.300 0.136 0.000 1.084 41 D CA -0.225 53.903 54.000 0.214 0.000 0.843 41 D CB 0.818 41.935 40.800 0.528 0.000 1.097 41 D HN 0.463 nan 8.370 nan 0.000 0.531 42 L N 2.831 124.112 121.223 0.098 0.000 2.333 42 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 42 L C 0.204 177.116 176.870 0.069 0.000 1.014 42 L CA -0.977 53.836 54.840 -0.046 0.000 0.820 42 L CB 2.345 44.353 42.059 -0.085 0.000 1.352 42 L HN 0.272 nan 8.230 nan 0.000 0.421 43 N N 0.787 119.469 118.700 -0.031 0.000 2.569 43 N HA 0.447 5.187 4.740 -0.000 0.000 0.254 43 N C -1.624 173.876 175.510 -0.017 0.000 1.004 43 N CA -0.335 52.761 53.050 0.077 0.000 0.904 43 N CB 1.503 40.100 38.487 0.183 0.000 1.165 43 N HN 0.238 nan 8.380 nan 0.000 0.513 44 V N 2.271 122.181 119.914 -0.007 0.000 2.472 44 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 44 V C 0.243 176.317 176.094 -0.033 0.000 1.037 44 V CA -0.264 62.025 62.300 -0.018 0.000 0.908 44 V CB 1.619 33.449 31.823 0.011 0.000 0.985 44 V HN 0.527 nan 8.190 nan 0.000 0.454 45 T N 3.141 117.669 114.554 -0.043 0.000 2.848 45 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 45 T C -0.445 174.185 174.700 -0.116 0.000 0.995 45 T CA -0.393 61.655 62.100 -0.086 0.000 0.970 45 T CB 1.520 70.327 68.868 -0.102 0.000 0.976 45 T HN 0.708 nan 8.240 nan 0.000 0.441 46 S N 3.388 118.980 115.700 -0.181 0.000 2.519 46 S HA 0.588 5.058 4.470 -0.000 0.000 0.309 46 S C -1.253 173.017 174.600 -0.550 0.000 1.100 46 S CA -0.615 57.397 58.200 -0.313 0.000 1.059 46 S CB 0.832 63.998 63.200 -0.056 0.000 1.008 46 S HN 0.673 nan 8.310 nan 0.000 0.478 47 Q N 3.442 122.739 119.800 -0.839 0.000 2.331 47 Q HA 0.535 4.875 4.340 -0.000 0.000 0.272 47 Q C -1.275 174.231 176.000 -0.823 0.000 1.062 47 Q CA -0.704 54.657 55.803 -0.736 0.000 0.806 47 Q CB 2.243 30.676 28.738 -0.509 0.000 1.312 47 Q HN 0.648 nan 8.270 nan 0.000 0.431 48 L N 1.490 122.329 121.223 -0.640 0.000 2.334 48 L HA 0.692 5.032 4.340 -0.000 0.000 0.272 48 L C -0.212 176.715 176.870 0.095 0.000 1.020 48 L CA -0.894 53.779 54.840 -0.278 0.000 0.812 48 L CB 1.381 43.349 42.059 -0.153 0.000 1.264 48 L HN 0.420 nan 8.230 nan 0.000 0.439 49 R N 0.197 120.835 120.500 0.231 0.000 2.744 49 R HA 0.841 5.181 4.340 -0.000 0.000 0.279 49 R C -0.336 176.086 176.300 0.204 0.000 0.977 49 R CA -0.491 55.788 56.100 0.299 0.000 0.906 49 R CB 2.316 32.669 30.300 0.089 0.000 1.197 49 R HN 0.889 nan 8.270 nan 0.000 0.463 50 G N 0.793 109.588 108.800 -0.008 0.000 2.441 50 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.222 50 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.222 50 G C -1.777 172.825 174.900 -0.496 0.000 1.254 50 G CA -0.747 44.185 45.100 -0.280 0.000 0.959 50 G HN 0.522 nan 8.290 nan 0.000 0.474 51 D N 0.348 120.431 120.400 -0.528 0.000 2.441 51 D HA 0.574 5.214 4.640 -0.000 0.000 0.221 51 D C -0.140 175.918 176.300 -0.402 0.000 1.156 51 D CA -0.362 53.450 54.000 -0.313 0.000 0.896 51 D CB -0.357 40.408 40.800 -0.058 0.000 1.028 51 D HN 0.241 nan 8.370 nan 0.000 0.509 52 F N 2.045 122.092 119.950 0.162 0.000 2.805 52 F HA 0.195 4.722 4.527 -0.000 0.000 0.317 52 F C 1.721 177.620 175.800 0.165 0.000 1.146 52 F CA -0.629 57.457 58.000 0.143 0.000 1.265 52 F CB 0.597 39.694 39.000 0.161 0.000 0.992 52 F HN 0.266 nan 8.300 nan 0.000 0.511 53 E N 1.995 122.299 120.200 0.172 0.000 2.023 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 53 E C 2.326 178.981 176.600 0.091 0.000 1.003 53 E CA 1.986 58.446 56.400 0.100 0.000 0.809 53 E CB -0.130 29.587 29.700 0.029 0.000 0.755 53 E HN 0.312 nan 8.360 nan 0.000 0.449 54 A N 0.659 123.486 122.820 0.012 0.000 1.972 54 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 54 A C 2.420 179.973 177.584 -0.051 0.000 1.169 54 A CA 2.103 54.110 52.037 -0.051 0.000 0.635 54 A CB -1.014 17.896 19.000 -0.149 0.000 0.810 54 A HN 0.417 nan 8.150 nan 0.000 0.446 55 A N -0.712 122.087 122.820 -0.035 0.000 1.902 55 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 55 A C 1.964 179.445 177.584 -0.171 0.000 1.181 55 A CA 1.991 53.946 52.037 -0.137 0.000 0.623 55 A CB -0.772 18.110 19.000 -0.198 0.000 0.818 55 A HN 0.676 nan 8.150 nan 0.000 0.443 56 H N -0.616 118.416 119.070 -0.062 0.000 2.372 56 H HA -0.022 4.533 4.556 -0.000 0.000 0.301 56 H C 2.588 177.887 175.328 -0.049 0.000 1.065 56 H CA 2.033 58.048 56.048 -0.055 0.000 1.364 56 H CB -0.237 29.508 29.762 -0.029 0.000 1.406 56 H HN 0.642 nan 8.280 nan 0.000 0.521 57 T N -2.752 111.853 114.554 0.086 0.000 3.014 57 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 57 T C 1.791 176.486 174.700 -0.010 0.000 1.078 57 T CA 0.743 62.859 62.100 0.028 0.000 1.135 57 T CB 0.111 68.989 68.868 0.016 0.000 0.895 57 T HN 0.312 nan 8.240 nan 0.000 0.480 58 A N -0.043 122.759 122.820 -0.031 0.000 2.498 58 A HA 0.703 5.023 4.320 -0.000 0.000 0.238 58 A C 1.733 179.276 177.584 -0.069 0.000 1.225 58 A CA 0.446 52.454 52.037 -0.049 0.000 0.978 58 A CB -0.172 18.794 19.000 -0.056 0.000 1.142 58 A HN 1.289 nan 8.150 nan 0.000 0.552 59 G N 0.573 109.320 108.800 -0.088 0.000 2.160 59 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 59 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 59 G C -0.193 174.635 174.900 -0.119 0.000 1.008 59 G CA 0.429 45.462 45.100 -0.112 0.000 0.724 59 G HN 0.711 nan 8.290 nan 0.000 0.514 60 D N 0.102 120.426 120.400 -0.127 0.000 2.316 60 D HA 0.339 4.979 4.640 -0.000 0.000 0.245 60 D C 1.097 177.291 176.300 -0.177 0.000 1.171 60 D CA -0.673 53.240 54.000 -0.144 0.000 0.856 60 D CB 0.191 40.895 40.800 -0.160 0.000 1.090 60 D HN 0.073 nan 8.370 nan 0.000 0.476 61 N N 3.201 121.806 118.700 -0.158 0.000 2.313 61 N HA 0.066 4.805 4.740 -0.000 0.000 0.207 61 N C 1.209 176.627 175.510 -0.153 0.000 1.141 61 N CA 0.084 53.038 53.050 -0.160 0.000 0.830 61 N CB 0.696 39.106 38.487 -0.129 0.000 1.008 61 N HN 0.513 nan 8.380 nan 0.000 0.481 62 A N 0.475 123.169 122.820 -0.211 0.000 1.948 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 62 A C 1.451 178.868 177.584 -0.279 0.000 1.177 62 A CA 1.415 53.319 52.037 -0.222 0.000 0.636 62 A CB -0.445 18.378 19.000 -0.295 0.000 0.815 62 A HN 0.268 nan 8.150 nan 0.000 0.449 63 H N -1.352 117.397 119.070 -0.535 0.000 2.553 63 H HA 0.229 4.785 4.556 -0.000 0.000 0.265 63 H C 0.073 175.363 175.328 -0.063 0.000 0.964 63 H CA -0.128 55.390 56.048 -0.883 0.000 1.156 63 H CB -0.249 28.991 29.762 -0.870 0.000 1.411 63 H HN 0.173 nan 8.280 nan 0.000 0.558 64 V N 2.615 122.545 119.914 0.027 0.000 2.326 64 V HA 0.029 4.149 4.120 -0.000 0.000 0.249 64 V C 0.409 176.555 176.094 0.087 0.000 1.114 64 V CA -0.433 61.846 62.300 -0.034 0.000 1.028 64 V CB 0.245 31.910 31.823 -0.263 0.000 1.170 64 V HN -0.050 nan 8.190 nan 0.000 0.494 65 V N 5.308 125.333 119.914 0.185 0.000 2.450 65 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 65 V C 1.193 177.346 176.094 0.098 0.000 1.019 65 V CA -0.005 62.323 62.300 0.047 0.000 1.062 65 V CB 0.521 32.217 31.823 -0.211 0.000 0.979 65 V HN 0.941 nan 8.190 nan 0.000 0.477 66 A N 4.595 127.462 122.820 0.078 0.000 2.561 66 A HA 0.189 4.509 4.320 -0.000 0.000 0.234 66 A C 1.738 179.340 177.584 0.031 0.000 1.055 66 A CA 0.559 52.636 52.037 0.067 0.000 0.756 66 A CB 0.067 19.098 19.000 0.051 0.000 0.986 66 A HN 1.160 nan 8.150 nan 0.000 0.505 67 T N -0.518 114.050 114.554 0.022 0.000 2.833 67 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 67 T C 1.251 175.935 174.700 -0.026 0.000 1.054 67 T CA 1.978 64.042 62.100 -0.060 0.000 1.135 67 T CB -0.437 68.400 68.868 -0.050 0.000 0.869 67 T HN 0.727 nan 8.240 nan 0.000 0.466 68 D N 0.978 121.386 120.400 0.013 0.000 2.144 68 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 68 D C 2.152 178.488 176.300 0.059 0.000 0.984 68 D CA 1.512 55.534 54.000 0.037 0.000 0.834 68 D CB -0.401 40.423 40.800 0.041 0.000 0.955 68 D HN 0.419 nan 8.370 nan 0.000 0.465 69 T N -0.295 114.299 114.554 0.068 0.000 2.777 69 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 69 T C 1.867 176.650 174.700 0.139 0.000 1.040 69 T CA 1.014 63.182 62.100 0.113 0.000 1.141 69 T CB -0.215 68.741 68.868 0.147 0.000 0.868 69 T HN 0.275 nan 8.240 nan 0.000 0.444 70 Q N 0.683 120.536 119.800 0.088 0.000 2.096 70 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 70 Q C 2.404 178.444 176.000 0.068 0.000 0.982 70 Q CA 1.250 57.117 55.803 0.106 0.000 0.850 70 Q CB -0.166 28.442 28.738 -0.216 0.000 0.901 70 Q HN 0.432 nan 8.270 nan 0.000 0.422 71 K N 0.731 121.143 120.400 0.019 0.000 2.026 71 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 71 K C 1.611 178.243 176.600 0.054 0.000 1.048 71 K CA 1.455 57.746 56.287 0.006 0.000 0.929 71 K CB 0.025 32.563 32.500 0.063 0.000 0.713 71 K HN 0.129 nan 8.250 nan 0.000 0.439 72 N N 0.421 119.190 118.700 0.116 0.000 2.149 72 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 72 N C 1.659 177.200 175.510 0.050 0.000 1.019 72 N CA 1.808 54.947 53.050 0.148 0.000 0.857 72 N CB -0.753 37.801 38.487 0.111 0.000 0.997 72 N HN 0.271 nan 8.380 nan 0.000 0.426 73 T N 0.725 115.247 114.554 -0.053 0.000 2.788 73 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 73 T C 2.161 176.598 174.700 -0.438 0.000 1.044 73 T CA 0.746 62.634 62.100 -0.354 0.000 1.139 73 T CB -0.325 68.300 68.868 -0.405 0.000 0.867 73 T HN -0.019 nan 8.240 nan 0.000 0.454 74 V N 0.400 120.170 119.914 -0.241 0.000 2.287 74 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 74 V C 2.171 178.258 176.094 -0.012 0.000 1.053 74 V CA 1.653 63.846 62.300 -0.179 0.000 1.027 74 V CB -0.757 30.913 31.823 -0.256 0.000 0.646 74 V HN 0.466 nan 8.190 nan 0.000 0.447 75 Y N 0.519 120.874 120.300 0.091 0.000 2.200 75 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 75 Y C 2.512 178.486 175.900 0.124 0.000 1.137 75 Y CA 0.980 59.144 58.100 0.107 0.000 1.163 75 Y CB -1.139 37.359 38.460 0.063 0.000 0.988 75 Y HN 0.180 nan 8.280 nan 0.000 0.518 76 A N -0.277 122.678 122.820 0.226 0.000 1.902 76 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 76 A C 2.191 179.984 177.584 0.349 0.000 1.181 76 A CA 1.457 53.620 52.037 0.210 0.000 0.623 76 A CB -1.324 17.748 19.000 0.119 0.000 0.818 76 A HN 0.514 nan 8.150 nan 0.000 0.443 77 F N -0.243 119.748 119.950 0.068 0.000 2.234 77 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 77 F C 2.820 178.796 175.800 0.293 0.000 1.087 77 F CA 0.268 58.331 58.000 0.104 0.000 1.340 77 F CB -0.056 38.930 39.000 -0.023 0.000 1.031 77 F HN 0.325 nan 8.300 nan 0.000 0.500 78 A N 0.424 123.561 122.820 0.528 0.000 2.019 78 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 78 A C 1.965 179.703 177.584 0.257 0.000 1.164 78 A CA 1.604 53.847 52.037 0.345 0.000 0.644 78 A CB -0.673 18.454 19.000 0.212 0.000 0.805 78 A HN 0.263 nan 8.150 nan 0.000 0.449 79 R N 0.904 121.534 120.500 0.217 0.000 2.105 79 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 79 R C 0.903 177.253 176.300 0.084 0.000 1.135 79 R CA 2.112 58.286 56.100 0.124 0.000 0.967 79 R CB -0.597 29.770 30.300 0.112 0.000 0.861 79 R HN 0.512 nan 8.270 nan 0.000 0.442 80 D N -0.311 120.154 120.400 0.108 0.000 2.363 80 D HA 0.125 4.764 4.640 -0.000 0.000 0.220 80 D C 0.734 177.068 176.300 0.057 0.000 0.994 80 D CA 1.197 55.230 54.000 0.055 0.000 0.890 80 D CB -0.007 40.804 40.800 0.018 0.000 0.906 80 D HN 0.450 nan 8.370 nan 0.000 0.530 81 G N 1.146 110.010 108.800 0.106 0.000 2.814 81 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.677 81 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.677 81 G C -0.647 174.357 174.900 0.174 0.000 1.429 81 G CA -0.440 44.649 45.100 -0.019 0.000 0.868 81 G HN 0.235 nan 8.290 nan 0.000 0.553 82 F N -3.248 116.668 119.950 -0.057 0.000 2.635 82 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 82 F C 0.733 176.523 175.800 -0.017 0.000 1.119 82 F CA -0.350 57.644 58.000 -0.010 0.000 1.000 82 F CB 0.705 39.723 39.000 0.030 0.000 1.278 82 F HN 1.289 nan 8.300 nan 0.000 0.446 83 A N 1.150 124.046 122.820 0.126 0.000 1.898 83 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 83 A C 1.000 178.656 177.584 0.120 0.000 1.181 83 A CA 2.008 54.087 52.037 0.069 0.000 0.620 83 A CB -0.754 18.302 19.000 0.094 0.000 0.819 83 A HN 1.189 nan 8.150 nan 0.000 0.442 84 T N -6.530 108.165 114.554 0.235 0.000 2.841 84 T HA 0.451 4.800 4.350 -0.000 0.000 0.296 84 T C 0.630 175.486 174.700 0.259 0.000 1.166 84 T CA 0.233 62.466 62.100 0.223 0.000 1.007 84 T CB 1.130 70.120 68.868 0.204 0.000 1.253 84 T HN -0.034 nan 8.240 nan 0.000 0.511 85 T N 0.902 115.532 114.554 0.128 0.000 2.746 85 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 85 T C 1.636 176.293 174.700 -0.072 0.000 1.039 85 T CA 1.978 64.093 62.100 0.026 0.000 1.142 85 T CB -0.444 68.384 68.868 -0.067 0.000 0.866 85 T HN 0.767 nan 8.240 nan 0.000 0.444 86 E N 0.966 121.021 120.200 -0.241 0.000 2.085 86 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 86 E C 2.224 178.649 176.600 -0.292 0.000 0.994 86 E CA 0.876 56.989 56.400 -0.478 0.000 0.801 86 E CB -0.164 28.712 29.700 -1.373 0.000 0.743 86 E HN 0.506 nan 8.360 nan 0.000 0.453 87 E N -0.369 119.762 120.200 -0.116 0.000 2.077 87 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 87 E C 1.806 178.422 176.600 0.026 0.000 0.989 87 E CA 0.821 57.236 56.400 0.025 0.000 0.800 87 E CB -0.127 29.662 29.700 0.148 0.000 0.746 87 E HN 0.262 nan 8.360 nan 0.000 0.452 88 F N 1.416 121.272 119.950 -0.157 0.000 2.134 88 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 88 F C 2.064 177.715 175.800 -0.249 0.000 1.097 88 F CA 1.169 58.987 58.000 -0.303 0.000 1.264 88 F CB -0.313 38.227 39.000 -0.768 0.000 1.001 88 F HN -0.022 nan 8.300 nan 0.000 0.479 89 L N -0.514 120.563 121.223 -0.243 0.000 2.083 89 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 89 L C 2.500 179.171 176.870 -0.331 0.000 1.083 89 L CA 1.018 55.684 54.840 -0.290 0.000 0.752 89 L CB -0.825 41.158 42.059 -0.126 0.000 0.899 89 L HN 0.195 nan 8.230 nan 0.000 0.433 90 L N -0.442 120.637 121.223 -0.240 0.000 2.083 90 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 90 L C 2.877 179.590 176.870 -0.262 0.000 1.083 90 L CA 1.190 55.903 54.840 -0.212 0.000 0.752 90 L CB -0.444 41.546 42.059 -0.115 0.000 0.899 90 L HN 0.260 nan 8.230 nan 0.000 0.433 91 R N 0.361 120.703 120.500 -0.264 0.000 2.075 91 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 91 R C 2.333 178.493 176.300 -0.234 0.000 1.126 91 R CA 1.254 57.203 56.100 -0.252 0.000 0.963 91 R CB -0.150 29.989 30.300 -0.270 0.000 0.858 91 R HN 0.298 nan 8.270 nan 0.000 0.435 92 L N -0.464 120.525 121.223 -0.391 0.000 2.017 92 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 92 L C 2.604 179.027 176.870 -0.745 0.000 1.073 92 L CA 1.502 56.048 54.840 -0.489 0.000 0.745 92 L CB -0.829 40.859 42.059 -0.619 0.000 0.894 92 L HN 0.437 nan 8.230 nan 0.000 0.432 93 G N -0.101 107.996 108.800 -1.172 0.000 2.446 93 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 93 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 93 G C 1.673 176.193 174.900 -0.634 0.000 1.168 93 G CA 1.000 45.157 45.100 -1.572 0.000 0.771 93 G HN 0.287 nan 8.290 nan 0.000 0.551 94 K N -0.228 119.948 120.400 -0.374 0.000 2.057 94 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 94 K C 2.239 178.745 176.600 -0.156 0.000 1.049 94 K CA 1.677 57.845 56.287 -0.198 0.000 0.931 94 K CB -0.332 32.075 32.500 -0.155 0.000 0.714 94 K HN 0.472 nan 8.250 nan 0.000 0.440 95 H N -0.375 118.539 119.070 -0.261 0.000 2.290 95 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 95 H C 1.633 176.807 175.328 -0.257 0.000 1.087 95 H CA 2.552 58.438 56.048 -0.270 0.000 1.291 95 H CB -0.359 29.225 29.762 -0.296 0.000 1.369 95 H HN 0.184 nan 8.280 nan 0.000 0.492 96 F N 0.392 120.245 119.950 -0.162 0.000 2.146 96 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 96 F C 2.962 178.791 175.800 0.048 0.000 1.096 96 F CA 1.704 59.705 58.000 0.002 0.000 1.275 96 F CB -1.079 38.062 39.000 0.233 0.000 1.008 96 F HN 0.416 nan 8.300 nan 0.000 0.480 97 T N -2.231 112.419 114.554 0.161 0.000 2.821 97 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 97 T C 1.572 176.247 174.700 -0.041 0.000 1.046 97 T CA 1.485 63.642 62.100 0.095 0.000 1.139 97 T CB -0.450 68.470 68.868 0.087 0.000 0.871 97 T HN 0.364 nan 8.240 nan 0.000 0.454 98 E N 0.875 121.005 120.200 -0.117 0.000 2.318 98 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 98 E C 2.373 178.796 176.600 -0.295 0.000 0.998 98 E CA 0.400 56.697 56.400 -0.172 0.000 0.859 98 E CB -0.192 29.419 29.700 -0.148 0.000 0.812 98 E HN 0.671 nan 8.360 nan 0.000 0.492 99 G N 0.578 109.112 108.800 -0.444 0.000 2.623 99 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 99 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 99 G C 0.147 174.324 174.900 -1.206 0.000 1.138 99 G CA 0.098 44.704 45.100 -0.823 0.000 0.794 99 G HN 0.005 nan 8.290 nan 0.000 0.535 100 F N 0.083 119.768 119.950 -0.442 0.000 2.562 100 F HA 0.362 4.889 4.527 -0.000 0.000 0.319 100 F C 0.244 175.576 175.800 -0.781 0.000 1.154 100 F CA -1.306 56.200 58.000 -0.824 0.000 0.931 100 F CB 1.900 40.274 39.000 -1.044 0.000 1.198 100 F HN -0.165 nan 8.300 nan 0.000 0.444 101 D N 1.815 121.877 120.400 -0.564 0.000 2.182 101 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 101 D C 1.775 177.959 176.300 -0.194 0.000 0.986 101 D CA 1.697 55.538 54.000 -0.265 0.000 0.847 101 D CB -0.063 40.688 40.800 -0.082 0.000 0.942 101 D HN 0.775 nan 8.370 nan 0.000 0.467 102 W N 0.677 121.905 121.300 -0.120 0.000 3.047 102 W HA 0.240 4.900 4.660 -0.000 0.000 0.250 102 W C 0.084 176.465 176.519 -0.231 0.000 1.314 102 W CA -0.312 56.865 57.345 -0.280 0.000 1.540 102 W CB -0.478 28.565 29.460 -0.696 0.000 1.127 102 W HN -0.356 nan 8.180 nan 0.000 0.679 103 V N 3.280 123.023 119.914 -0.285 0.000 2.334 103 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 103 V C 1.222 177.315 176.094 -0.001 0.000 1.040 103 V CA 0.461 62.735 62.300 -0.044 0.000 0.866 103 V CB 0.699 32.562 31.823 0.067 0.000 1.019 103 V HN 0.311 nan 8.190 nan 0.000 0.468 104 T N 0.756 115.322 114.554 0.020 0.000 3.060 104 T HA 0.509 4.859 4.350 -0.000 0.000 0.249 104 T C 0.761 175.511 174.700 0.084 0.000 1.079 104 T CA 0.495 62.614 62.100 0.031 0.000 1.013 104 T CB 0.585 69.457 68.868 0.005 0.000 0.975 104 T HN 0.950 nan 8.240 nan 0.000 0.518 105 G N -1.089 107.795 108.800 0.140 0.000 2.364 105 G HA2 0.595 4.554 3.960 -0.000 0.000 0.286 105 G HA3 0.595 4.554 3.960 -0.000 0.000 0.286 105 G C -0.554 174.454 174.900 0.180 0.000 1.241 105 G CA -0.111 45.107 45.100 0.196 0.000 0.887 105 G HN 1.000 nan 8.290 nan 0.000 0.484 106 G N -1.317 107.483 108.800 0.000 0.000 2.341 106 G HA2 0.572 4.532 3.960 -0.000 0.000 0.293 106 G HA3 0.572 4.532 3.960 -0.000 0.000 0.293 106 G C -1.750 172.721 174.900 -0.716 0.000 1.298 106 G CA -0.146 44.629 45.100 -0.541 0.000 0.868 106 G HN 0.800 nan 8.290 nan 0.000 0.540 107 R N -0.192 119.668 120.500 -1.067 0.000 2.502 107 R HA 0.517 4.857 4.340 -0.000 0.000 0.300 107 R C -1.566 174.208 176.300 -0.876 0.000 0.984 107 R CA -0.832 54.878 56.100 -0.649 0.000 0.882 107 R CB 1.148 31.222 30.300 -0.377 0.000 1.180 107 R HN 0.529 nan 8.270 nan 0.000 0.444 108 W N 3.621 124.857 121.300 -0.106 0.000 2.538 108 W HA 0.629 5.289 4.660 -0.000 0.000 0.322 108 W C -0.670 175.772 176.519 -0.129 0.000 1.028 108 W CA -0.742 56.530 57.345 -0.122 0.000 1.228 108 W CB 2.136 31.528 29.460 -0.114 0.000 1.356 108 W HN 0.619 nan 8.180 nan 0.000 0.452 109 A N 2.190 125.013 122.820 0.006 0.000 2.423 109 A HA 1.023 5.343 4.320 -0.000 0.000 0.304 109 A C -1.319 176.234 177.584 -0.052 0.000 1.104 109 A CA -0.628 51.382 52.037 -0.045 0.000 0.757 109 A CB 1.914 20.863 19.000 -0.085 0.000 1.313 109 A HN 0.746 nan 8.150 nan 0.000 0.423 110 A N 0.409 123.174 122.820 -0.091 0.000 2.589 110 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 110 A C -1.261 176.201 177.584 -0.203 0.000 1.062 110 A CA -0.487 51.476 52.037 -0.124 0.000 0.686 110 A CB 1.164 20.102 19.000 -0.104 0.000 1.282 110 A HN 0.789 nan 8.150 nan 0.000 0.404 111 Q N 0.753 120.375 119.800 -0.296 0.000 2.312 111 Q HA 0.544 4.884 4.340 -0.000 0.000 0.263 111 Q C -0.814 174.717 176.000 -0.782 0.000 0.995 111 Q CA -0.497 55.017 55.803 -0.482 0.000 0.853 111 Q CB 2.480 30.928 28.738 -0.484 0.000 1.300 111 Q HN 0.709 nan 8.270 nan 0.000 0.448 112 Q N 2.743 122.063 119.800 -0.800 0.000 2.331 112 Q HA 0.425 4.765 4.340 -0.000 0.000 0.267 112 Q C -1.565 173.795 176.000 -1.065 0.000 1.006 112 Q CA -0.452 54.852 55.803 -0.832 0.000 0.818 112 Q CB 0.916 29.285 28.738 -0.614 0.000 1.276 112 Q HN 0.514 nan 8.270 nan 0.000 0.450 113 F N 3.044 122.753 119.950 -0.402 0.000 2.421 113 F HA 0.461 4.988 4.527 -0.000 0.000 0.337 113 F C -0.340 175.205 175.800 -0.424 0.000 1.105 113 F CA -0.801 56.965 58.000 -0.390 0.000 1.049 113 F CB 0.922 39.815 39.000 -0.179 0.000 1.139 113 F HN 0.433 nan 8.300 nan 0.000 0.479 114 F N 0.826 120.834 119.950 0.098 0.000 2.397 114 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 114 F C -0.683 175.082 175.800 -0.058 0.000 1.090 114 F CA -0.800 57.248 58.000 0.081 0.000 1.065 114 F CB 1.047 40.090 39.000 0.073 0.000 1.184 114 F HN 0.364 nan 8.300 nan 0.000 0.499 115 W N 1.400 122.865 121.300 0.274 0.000 2.844 115 W HA 0.454 5.114 4.660 -0.000 0.000 0.340 115 W C -1.111 175.552 176.519 0.240 0.000 1.093 115 W CA -0.573 56.891 57.345 0.198 0.000 1.212 115 W CB 1.437 30.937 29.460 0.067 0.000 1.422 115 W HN 0.275 nan 8.180 nan 0.000 0.515 116 D N 1.283 121.976 120.400 0.488 0.000 2.457 116 D HA 0.373 5.013 4.640 -0.000 0.000 0.240 116 D C -0.227 176.322 176.300 0.414 0.000 1.041 116 D CA -0.928 53.290 54.000 0.364 0.000 0.861 116 D CB 1.714 42.641 40.800 0.212 0.000 1.394 116 D HN 0.127 nan 8.370 nan 0.000 0.473 117 R N 0.708 121.383 120.500 0.291 0.000 2.594 117 R HA 0.329 4.669 4.340 -0.000 0.000 0.272 117 R C 0.223 176.546 176.300 0.039 0.000 1.074 117 R CA -0.233 55.913 56.100 0.076 0.000 1.105 117 R CB 0.828 31.125 30.300 -0.005 0.000 1.008 117 R HN 0.340 nan 8.270 nan 0.000 0.472 118 I N 3.122 123.660 120.570 -0.052 0.000 2.308 118 I HA -0.017 4.153 4.170 -0.000 0.000 0.293 118 I C 0.113 176.224 176.117 -0.011 0.000 1.078 118 I CA 0.229 61.520 61.300 -0.015 0.000 1.292 118 I CB 0.231 38.199 38.000 -0.053 0.000 1.423 118 I HN 0.786 nan 8.210 nan 0.000 0.493 119 N N 4.667 123.372 118.700 0.008 0.000 2.727 119 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 119 N C 0.085 175.589 175.510 -0.010 0.000 1.048 119 N CA 0.744 53.795 53.050 0.003 0.000 0.714 119 N CB -0.778 37.711 38.487 0.003 0.000 0.959 119 N HN 0.825 nan 8.380 nan 0.000 0.544 120 D N -1.243 119.151 120.400 -0.010 0.000 2.983 120 D HA -0.261 4.379 4.640 -0.000 0.000 0.225 120 D C -0.026 176.234 176.300 -0.067 0.000 1.174 120 D CA 1.140 55.124 54.000 -0.026 0.000 0.831 120 D CB -0.808 39.978 40.800 -0.023 0.000 1.104 120 D HN 0.605 nan 8.370 nan 0.000 0.421 121 H N 0.341 119.286 119.070 -0.208 0.000 2.790 121 H HA 0.056 4.612 4.556 -0.000 0.000 0.358 121 H C 0.961 176.067 175.328 -0.370 0.000 1.103 121 H CA 0.867 56.734 56.048 -0.301 0.000 1.426 121 H CB 0.957 30.495 29.762 -0.373 0.000 1.424 121 H HN 0.075 nan 8.280 nan 0.000 0.599 122 D N 1.072 121.326 120.400 -0.243 0.000 2.178 122 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 122 D C 1.026 177.297 176.300 -0.048 0.000 0.974 122 D CA 1.476 55.410 54.000 -0.110 0.000 0.841 122 D CB 0.072 40.803 40.800 -0.115 0.000 0.953 122 D HN 0.739 nan 8.370 nan 0.000 0.478 123 H N -2.445 116.634 119.070 0.015 0.000 2.885 123 H HA 0.686 5.242 4.556 -0.000 0.000 0.237 123 H C -0.893 174.167 175.328 -0.446 0.000 1.229 123 H CA -0.510 55.407 56.048 -0.220 0.000 0.947 123 H CB -0.188 29.412 29.762 -0.271 0.000 2.223 123 H HN -0.062 nan 8.280 nan 0.000 0.628 124 A N 1.293 123.505 122.820 -1.014 0.000 2.359 124 A HA 0.642 4.962 4.320 -0.000 0.000 0.303 124 A C -1.689 175.438 177.584 -0.761 0.000 1.066 124 A CA -0.500 51.098 52.037 -0.732 0.000 0.730 124 A CB 1.303 19.764 19.000 -0.898 0.000 1.211 124 A HN 0.200 nan 8.150 nan 0.000 0.439 125 F N 0.605 120.562 119.950 0.012 0.000 2.629 125 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 125 F C 0.572 176.598 175.800 0.377 0.000 1.081 125 F CA -0.648 57.467 58.000 0.191 0.000 0.954 125 F CB 2.294 41.427 39.000 0.221 0.000 1.337 125 F HN 0.587 nan 8.300 nan 0.000 0.474 126 S N 0.725 116.795 115.700 0.616 0.000 2.542 126 S HA 0.665 5.135 4.470 -0.000 0.000 0.293 126 S C -0.892 173.829 174.600 0.202 0.000 1.089 126 S CA -1.094 57.342 58.200 0.393 0.000 0.961 126 S CB 2.037 65.348 63.200 0.184 0.000 1.062 126 S HN 0.511 nan 8.310 nan 0.000 0.483 127 R N 2.099 122.421 120.500 -0.297 0.000 2.491 127 R HA 0.253 4.593 4.340 -0.000 0.000 0.283 127 R C -0.375 175.770 176.300 -0.260 0.000 1.072 127 R CA -0.114 55.567 56.100 -0.697 0.000 1.048 127 R CB 0.031 29.821 30.300 -0.850 0.000 0.983 127 R HN 0.807 nan 8.270 nan 0.000 0.450 128 N N 2.509 121.108 118.700 -0.168 0.000 2.527 128 N HA 0.074 4.814 4.740 -0.000 0.000 0.236 128 N C -0.314 175.196 175.510 -0.000 0.000 0.999 128 N CA -0.100 52.944 53.050 -0.009 0.000 0.935 128 N CB 0.608 39.152 38.487 0.096 0.000 1.132 128 N HN 0.354 nan 8.380 nan 0.000 0.511 129 K N 1.105 121.485 120.400 -0.033 0.000 2.417 129 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 129 K C 0.755 177.374 176.600 0.033 0.000 1.023 129 K CA -0.005 56.271 56.287 -0.017 0.000 1.122 129 K CB 0.417 32.876 32.500 -0.068 0.000 0.850 129 K HN 0.349 nan 8.250 nan 0.000 0.521 130 S N 1.536 117.266 115.700 0.050 0.000 2.555 130 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 130 S C 0.265 174.912 174.600 0.078 0.000 0.978 130 S CA 0.621 58.849 58.200 0.046 0.000 0.934 130 S CB -0.303 62.914 63.200 0.028 0.000 0.766 130 S HN 0.520 nan 8.310 nan 0.000 0.533 131 E N -1.242 119.049 120.200 0.152 0.000 2.396 131 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 131 E C -1.964 174.810 176.600 0.291 0.000 1.065 131 E CA -0.937 55.586 56.400 0.204 0.000 0.831 131 E CB 1.177 31.016 29.700 0.231 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.182 121.243 119.914 0.245 0.000 2.638 132 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 132 V C -0.338 175.836 176.094 0.132 0.000 1.052 132 V CA -0.788 61.600 62.300 0.146 0.000 0.885 132 V CB 1.729 33.617 31.823 0.107 0.000 0.999 132 V HN 0.699 nan 8.190 nan 0.000 0.424 133 R N 2.668 123.150 120.500 -0.030 0.000 2.404 133 R HA 0.727 5.067 4.340 -0.000 0.000 0.291 133 R C -0.196 175.996 176.300 -0.180 0.000 1.025 133 R CA -0.065 56.013 56.100 -0.036 0.000 0.991 133 R CB 1.517 31.616 30.300 -0.336 0.000 1.053 133 R HN 0.901 nan 8.270 nan 0.000 0.479 134 T N 0.148 114.635 114.554 -0.111 0.000 2.916 134 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 134 T C -0.965 173.623 174.700 -0.187 0.000 1.055 134 T CA -0.853 61.148 62.100 -0.165 0.000 1.009 134 T CB 1.995 70.786 68.868 -0.129 0.000 1.118 134 T HN 0.682 nan 8.240 nan 0.000 0.497 135 A N 1.188 123.900 122.820 -0.181 0.000 2.517 135 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 135 A C -1.316 176.179 177.584 -0.148 0.000 1.050 135 A CA -0.773 51.157 52.037 -0.178 0.000 0.694 135 A CB 1.762 20.657 19.000 -0.174 0.000 1.277 135 A HN 1.069 nan 8.150 nan 0.000 0.400 136 V N 2.404 122.227 119.914 -0.152 0.000 2.623 136 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 136 V C -1.035 175.008 176.094 -0.085 0.000 1.054 136 V CA -0.433 61.798 62.300 -0.116 0.000 0.882 136 V CB 1.530 33.263 31.823 -0.150 0.000 1.002 136 V HN 0.949 nan 8.190 nan 0.000 0.424 137 L N 3.858 125.084 121.223 0.006 0.000 2.313 137 L HA 0.705 5.044 4.340 -0.000 0.000 0.283 137 L C -0.360 176.600 176.870 0.150 0.000 1.013 137 L CA 0.293 55.177 54.840 0.074 0.000 0.816 137 L CB 1.568 43.699 42.059 0.119 0.000 1.236 137 L HN 0.758 nan 8.230 nan 0.000 0.419 138 E N 5.151 125.410 120.200 0.099 0.000 2.199 138 E HA 0.504 4.854 4.350 -0.000 0.000 0.265 138 E C -1.314 175.383 176.600 0.161 0.000 0.882 138 E CA -0.532 55.928 56.400 0.101 0.000 0.759 138 E CB 1.788 31.492 29.700 0.007 0.000 1.148 138 E HN 0.608 nan 8.360 nan 0.000 0.412 139 I N 1.958 122.674 120.570 0.243 0.000 2.441 139 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 139 I C -0.190 176.011 176.117 0.140 0.000 0.994 139 I CA -0.513 60.915 61.300 0.214 0.000 1.144 139 I CB 2.016 40.197 38.000 0.303 0.000 1.314 139 I HN 0.280 nan 8.210 nan 0.000 0.445 140 S N 4.261 120.017 115.700 0.092 0.000 2.620 140 S HA 0.621 5.091 4.470 -0.000 0.000 0.244 140 S C 0.196 174.823 174.600 0.046 0.000 1.192 140 S CA 0.276 58.509 58.200 0.055 0.000 1.148 140 S CB 0.431 63.645 63.200 0.023 0.000 1.106 140 S HN 1.138 nan 8.310 nan 0.000 0.474 141 G N 4.003 112.830 108.800 0.045 0.000 2.565 141 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 141 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 141 G C 1.123 176.042 174.900 0.030 0.000 1.165 141 G CA 0.871 45.989 45.100 0.030 0.000 0.977 141 G HN 1.733 nan 8.290 nan 0.000 0.546 142 S N 0.709 116.423 115.700 0.024 0.000 2.558 142 S HA 0.346 4.816 4.470 -0.000 0.000 0.217 142 S C 0.655 175.274 174.600 0.032 0.000 0.975 142 S CA 1.291 59.504 58.200 0.021 0.000 0.912 142 S CB 0.256 63.465 63.200 0.015 0.000 0.776 142 S HN 0.721 nan 8.310 nan 0.000 0.526 143 E N 1.556 121.782 120.200 0.044 0.000 2.222 143 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 143 E C -0.445 176.202 176.600 0.077 0.000 0.982 143 E CA -0.684 55.752 56.400 0.060 0.000 0.842 143 E CB 1.177 30.917 29.700 0.067 0.000 1.144 143 E HN 0.587 nan 8.360 nan 0.000 0.397 144 Q N -0.003 119.848 119.800 0.086 0.000 2.416 144 Q HA 0.787 5.127 4.340 -0.000 0.000 0.281 144 Q C -1.794 174.261 176.000 0.092 0.000 1.067 144 Q CA -1.195 54.664 55.803 0.093 0.000 0.809 144 Q CB 2.127 30.908 28.738 0.072 0.000 1.418 144 Q HN 0.451 nan 8.270 nan 0.000 0.411 145 A N 2.391 125.259 122.820 0.079 0.000 2.449 145 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 145 A C -1.280 176.291 177.584 -0.020 0.000 1.048 145 A CA -0.797 51.243 52.037 0.006 0.000 0.708 145 A CB 1.440 20.401 19.000 -0.065 0.000 1.274 145 A HN 0.717 nan 8.150 nan 0.000 0.410 146 I N 1.661 122.229 120.570 -0.003 0.000 2.465 146 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 146 I C -0.971 175.092 176.117 -0.091 0.000 1.014 146 I CA -0.955 60.354 61.300 0.015 0.000 1.093 146 I CB 2.119 40.235 38.000 0.194 0.000 1.267 146 I HN 0.323 nan 8.210 nan 0.000 0.431 147 V N 5.315 125.090 119.914 -0.231 0.000 2.487 147 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 147 V C 0.039 175.878 176.094 -0.425 0.000 1.028 147 V CA -0.402 61.654 62.300 -0.407 0.000 0.860 147 V CB 1.685 33.196 31.823 -0.519 0.000 0.991 147 V HN 0.846 nan 8.190 nan 0.000 0.427 148 A N 3.514 125.889 122.820 -0.741 0.000 2.322 148 A HA 1.056 5.376 4.320 -0.000 0.000 0.327 148 A C 0.151 176.945 177.584 -1.316 0.000 1.134 148 A CA -0.002 51.567 52.037 -0.780 0.000 0.831 148 A CB 1.911 20.615 19.000 -0.493 0.000 1.288 148 A HN 1.314 nan 8.150 nan 0.000 0.472 149 G N -1.042 107.246 108.800 -0.853 0.000 2.550 149 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 149 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 149 G C -1.749 173.145 174.900 -0.011 0.000 1.402 149 G CA -0.231 44.466 45.100 -0.670 0.000 0.784 149 G HN 1.176 nan 8.290 nan 0.000 0.482 150 I N -0.101 120.571 120.570 0.171 0.000 2.769 150 I HA 0.733 4.903 4.170 -0.000 0.000 0.298 150 I C -1.028 175.183 176.117 0.156 0.000 1.128 150 I CA -0.822 60.652 61.300 0.289 0.000 1.031 150 I CB 2.232 40.438 38.000 0.343 0.000 1.235 150 I HN 0.879 nan 8.210 nan 0.000 0.423 151 E N 4.272 124.552 120.200 0.133 0.000 2.430 151 E HA 0.532 4.882 4.350 -0.000 0.000 0.279 151 E C 0.028 176.669 176.600 0.068 0.000 1.003 151 E CA -0.561 55.882 56.400 0.073 0.000 0.801 151 E CB 1.686 31.415 29.700 0.048 0.000 1.313 151 E HN 0.942 nan 8.360 nan 0.000 0.459 152 G N 0.411 109.227 108.800 0.026 0.000 2.155 152 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 152 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 152 G C -0.278 174.625 174.900 0.005 0.000 0.983 152 G CA 0.467 45.576 45.100 0.014 0.000 0.676 152 G HN 0.438 nan 8.290 nan 0.000 0.528 153 L N 2.610 123.828 121.223 -0.007 0.000 2.270 153 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 153 L C 0.444 177.253 176.870 -0.102 0.000 1.059 153 L CA -0.358 54.462 54.840 -0.034 0.000 0.839 153 L CB 0.552 42.598 42.059 -0.022 0.000 1.221 153 L HN 0.079 nan 8.230 nan 0.000 0.431 154 T N 5.150 119.644 114.554 -0.100 0.000 2.780 154 T HA 0.575 4.925 4.350 -0.000 0.000 0.294 154 T C -0.133 174.463 174.700 -0.173 0.000 0.949 154 T CA -0.223 61.794 62.100 -0.139 0.000 1.074 154 T CB 0.932 69.743 68.868 -0.096 0.000 0.910 154 T HN 0.527 nan 8.240 nan 0.000 0.501 155 V N 2.270 122.016 119.914 -0.280 0.000 3.040 155 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 155 V C -0.965 175.003 176.094 -0.210 0.000 1.115 155 V CA -1.201 60.910 62.300 -0.314 0.000 0.998 155 V CB 2.057 33.471 31.823 -0.682 0.000 1.042 155 V HN 0.849 nan 8.190 nan 0.000 0.433 156 L N 1.575 122.806 121.223 0.013 0.000 2.513 156 L HA 0.657 4.997 4.340 -0.000 0.000 0.261 156 L C -1.114 175.832 176.870 0.127 0.000 0.945 156 L CA -0.535 54.340 54.840 0.058 0.000 0.848 156 L CB 2.205 44.181 42.059 -0.138 0.000 1.334 156 L HN 0.811 nan 8.230 nan 0.000 0.407 157 K N 2.287 122.720 120.400 0.055 0.000 2.274 157 K HA 0.319 4.639 4.320 -0.000 0.000 0.262 157 K C 0.516 177.039 176.600 -0.129 0.000 0.961 157 K CA -0.213 56.034 56.287 -0.066 0.000 0.833 157 K CB 1.998 34.374 32.500 -0.208 0.000 1.102 157 K HN 0.761 nan 8.250 nan 0.000 0.436 158 S N 0.419 116.054 115.700 -0.108 0.000 2.562 158 S HA -0.016 4.454 4.470 -0.000 0.000 0.221 158 S C 0.905 175.463 174.600 -0.071 0.000 0.975 158 S CA 0.266 58.390 58.200 -0.128 0.000 0.918 158 S CB 0.169 63.327 63.200 -0.071 0.000 0.772 158 S HN 0.659 nan 8.310 nan 0.000 0.531 159 T N -1.158 113.365 114.554 -0.052 0.000 2.658 159 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 159 T C 0.020 174.707 174.700 -0.021 0.000 1.551 159 T CA 0.299 62.395 62.100 -0.007 0.000 0.985 159 T CB 0.807 69.697 68.868 0.036 0.000 1.731 159 T HN 1.056 nan 8.240 nan 0.000 0.486 160 G N 0.941 109.760 108.800 0.033 0.000 2.149 160 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.235 160 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.235 160 G C 0.008 174.810 174.900 -0.163 0.000 1.018 160 G CA 0.803 45.937 45.100 0.057 0.000 0.728 160 G HN 1.201 nan 8.290 nan 0.000 0.508 161 S N -0.735 114.880 115.700 -0.142 0.000 2.547 161 S HA 0.732 5.202 4.470 -0.000 0.000 0.281 161 S C -0.486 174.067 174.600 -0.079 0.000 1.118 161 S CA -0.238 57.849 58.200 -0.187 0.000 0.947 161 S CB 1.723 64.841 63.200 -0.137 0.000 1.053 161 S HN 0.421 nan 8.310 nan 0.000 0.482 162 E N 1.759 121.911 120.200 -0.079 0.000 2.433 162 E HA 0.627 4.977 4.350 -0.000 0.000 0.273 162 E C -1.890 174.783 176.600 0.123 0.000 0.950 162 E CA -0.818 55.618 56.400 0.060 0.000 0.796 162 E CB 2.118 31.870 29.700 0.087 0.000 1.330 162 E HN 0.435 nan 8.360 nan 0.000 0.455 163 F N 2.181 122.106 119.950 -0.041 0.000 3.240 163 F HA 0.268 4.795 4.527 -0.000 0.000 0.370 163 F C -1.694 174.224 175.800 0.196 0.000 1.271 163 F CA -0.174 57.812 58.000 -0.023 0.000 1.224 163 F CB 0.649 39.671 39.000 0.037 0.000 1.624 163 F HN 0.647 nan 8.300 nan 0.000 0.658 164 H N 1.670 120.641 119.070 -0.165 0.000 2.948 164 H HA 0.725 5.281 4.556 -0.000 0.000 0.315 164 H C 0.479 175.605 175.328 -0.338 0.000 1.360 164 H CA -1.332 54.584 56.048 -0.218 0.000 1.125 164 H CB 1.383 31.076 29.762 -0.114 0.000 1.844 164 H HN 0.818 nan 8.280 nan 0.000 0.529 165 G N -0.626 108.008 108.800 -0.277 0.000 2.159 165 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 165 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 165 G C -0.008 174.737 174.900 -0.259 0.000 0.977 165 G CA 0.222 45.196 45.100 -0.210 0.000 0.652 165 G HN 0.841 nan 8.290 nan 0.000 0.531 166 F N 1.102 120.907 119.950 -0.241 0.000 2.410 166 F HA 0.727 5.254 4.527 -0.000 0.000 0.334 166 F C -0.680 175.080 175.800 -0.068 0.000 1.134 166 F CA -2.825 55.070 58.000 -0.175 0.000 1.227 166 F CB -0.437 38.421 39.000 -0.236 0.000 1.194 166 F HN 0.048 nan 8.300 nan 0.000 0.571 167 P HA 0.285 nan 4.420 nan 0.000 0.272 167 P C -1.242 176.152 177.300 0.157 0.000 1.230 167 P CA -0.511 62.642 63.100 0.088 0.000 0.788 167 P CB 0.937 32.692 31.700 0.091 0.000 0.949 168 R N 1.363 121.911 120.500 0.081 0.000 2.534 168 R HA 0.422 4.762 4.340 -0.000 0.000 0.301 168 R C -0.225 176.116 176.300 0.069 0.000 0.961 168 R CA -0.662 55.498 56.100 0.101 0.000 0.871 168 R CB 1.615 31.943 30.300 0.047 0.000 1.170 168 R HN 0.597 nan 8.270 nan 0.000 0.446 169 D N 0.879 121.327 120.400 0.081 0.000 2.687 169 D HA 0.086 4.726 4.640 -0.000 0.000 0.264 169 D C 0.440 176.724 176.300 -0.028 0.000 1.091 169 D CA -0.925 53.099 54.000 0.039 0.000 1.123 169 D CB 0.652 41.506 40.800 0.091 0.000 1.407 169 D HN 0.406 nan 8.370 nan 0.000 0.591 170 K N -0.940 119.363 120.400 -0.161 0.000 2.360 170 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 170 K C 0.552 176.909 176.600 -0.406 0.000 1.046 170 K CA 1.160 57.251 56.287 -0.327 0.000 0.945 170 K CB -0.486 31.718 32.500 -0.493 0.000 0.750 170 K HN 0.329 nan 8.250 nan 0.000 0.464 171 Y N 1.657 121.979 120.300 0.036 0.000 2.458 171 Y HA 0.183 4.733 4.550 -0.000 0.000 0.256 171 Y C 0.197 176.125 175.900 0.047 0.000 1.159 171 Y CA -0.278 57.843 58.100 0.035 0.000 1.261 171 Y CB 0.473 38.950 38.460 0.029 0.000 1.119 171 Y HN -0.111 nan 8.280 nan 0.000 0.524 172 T N 0.498 115.142 114.554 0.150 0.000 2.780 172 T HA 0.232 4.582 4.350 -0.000 0.000 0.294 172 T C 1.129 175.908 174.700 0.131 0.000 0.949 172 T CA 0.303 62.497 62.100 0.157 0.000 1.074 172 T CB 1.029 70.009 68.868 0.188 0.000 0.910 172 T HN 0.417 nan 8.240 nan 0.000 0.501 173 T N 0.372 115.005 114.554 0.132 0.000 2.986 173 T HA 0.211 4.561 4.350 -0.000 0.000 0.264 173 T C 0.516 175.300 174.700 0.140 0.000 0.964 173 T CA -0.504 61.662 62.100 0.111 0.000 0.895 173 T CB -0.098 68.816 68.868 0.077 0.000 1.163 173 T HN 0.313 nan 8.240 nan 0.000 0.517 174 L N 3.329 124.652 121.223 0.166 0.000 2.525 174 L HA 0.242 4.582 4.340 -0.000 0.000 0.278 174 L C -0.066 177.003 176.870 0.332 0.000 1.218 174 L CA 0.542 55.497 54.840 0.191 0.000 0.878 174 L CB 0.225 42.315 42.059 0.051 0.000 1.127 174 L HN 0.293 nan 8.230 nan 0.000 0.492 175 Q N 4.277 124.248 119.800 0.285 0.000 2.230 175 Q HA 0.319 4.659 4.340 -0.000 0.000 0.253 175 Q C -0.555 175.666 176.000 0.368 0.000 0.919 175 Q CA -0.704 55.264 55.803 0.274 0.000 0.908 175 Q CB 1.338 30.180 28.738 0.175 0.000 1.245 175 Q HN 0.609 nan 8.270 nan 0.000 0.437 176 E N 0.939 121.321 120.200 0.302 0.000 2.408 176 E HA 0.180 4.529 4.350 -0.000 0.000 0.259 176 E C -0.378 176.376 176.600 0.257 0.000 1.110 176 E CA 0.266 56.847 56.400 0.301 0.000 0.929 176 E CB 0.924 30.668 29.700 0.073 0.000 0.971 176 E HN 0.371 nan 8.360 nan 0.000 0.438 177 T N -0.615 114.120 114.554 0.302 0.000 2.889 177 T HA 0.243 4.593 4.350 -0.000 0.000 0.315 177 T C -0.055 174.820 174.700 0.292 0.000 1.291 177 T CA -0.488 61.763 62.100 0.251 0.000 1.028 177 T CB 1.411 70.424 68.868 0.242 0.000 1.235 177 T HN 0.543 nan 8.240 nan 0.000 0.491 178 T N -0.448 114.238 114.554 0.221 0.000 3.084 178 T HA 0.379 4.729 4.350 -0.000 0.000 0.270 178 T C -0.226 174.580 174.700 0.176 0.000 1.008 178 T CA -0.219 62.019 62.100 0.229 0.000 0.900 178 T CB 0.118 69.084 68.868 0.163 0.000 1.084 178 T HN 0.463 nan 8.240 nan 0.000 0.538 179 D N 1.439 121.934 120.400 0.159 0.000 2.470 179 D HA 0.336 4.976 4.640 -0.000 0.000 0.233 179 D C -0.623 175.764 176.300 0.144 0.000 1.372 179 D CA -0.469 53.612 54.000 0.135 0.000 0.994 179 D CB 1.458 42.337 40.800 0.130 0.000 1.377 179 D HN 0.623 nan 8.370 nan 0.000 0.586 180 R N 2.106 122.668 120.500 0.104 0.000 2.781 180 R HA 0.640 4.980 4.340 -0.000 0.000 0.269 180 R C -0.743 175.547 176.300 -0.017 0.000 1.025 180 R CA -0.943 55.216 56.100 0.099 0.000 0.914 180 R CB 0.951 31.314 30.300 0.105 0.000 1.236 180 R HN 0.139 nan 8.270 nan 0.000 0.465 181 I N 1.484 121.986 120.570 -0.114 0.000 2.519 181 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 181 I C -0.634 175.365 176.117 -0.196 0.000 1.047 181 I CA -0.858 60.275 61.300 -0.279 0.000 1.381 181 I CB 1.434 39.073 38.000 -0.602 0.000 1.417 181 I HN 0.422 nan 8.210 nan 0.000 0.540 182 L N 7.335 128.454 121.223 -0.174 0.000 2.345 182 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 182 L C -0.596 176.268 176.870 -0.009 0.000 0.999 182 L CA -0.084 54.705 54.840 -0.084 0.000 0.849 182 L CB 1.032 43.042 42.059 -0.083 0.000 1.220 182 L HN 0.614 nan 8.230 nan 0.000 0.422 183 A N 3.113 125.885 122.820 -0.080 0.000 2.371 183 A HA 0.896 5.216 4.320 -0.000 0.000 0.311 183 A C -0.495 177.029 177.584 -0.100 0.000 1.068 183 A CA -0.236 51.739 52.037 -0.103 0.000 0.744 183 A CB 1.808 20.655 19.000 -0.255 0.000 1.239 183 A HN 0.652 nan 8.150 nan 0.000 0.435 184 T N 0.047 114.502 114.554 -0.165 0.000 2.711 184 T HA 0.523 4.872 4.350 -0.000 0.000 0.302 184 T C -2.133 172.430 174.700 -0.228 0.000 1.373 184 T CA -0.554 61.433 62.100 -0.189 0.000 1.000 184 T CB 1.530 70.303 68.868 -0.160 0.000 1.483 184 T HN 0.538 nan 8.240 nan 0.000 0.499 185 D N 1.929 122.214 120.400 -0.192 0.000 2.381 185 D HA 0.402 5.042 4.640 -0.000 0.000 0.235 185 D C -0.307 175.907 176.300 -0.143 0.000 1.068 185 D CA -0.161 53.740 54.000 -0.165 0.000 0.832 185 D CB 1.840 42.555 40.800 -0.142 0.000 1.101 185 D HN 0.331 nan 8.370 nan 0.000 0.515 186 V N 2.382 122.206 119.914 -0.149 0.000 2.381 186 V HA 0.076 4.196 4.120 -0.000 0.000 0.257 186 V C 0.574 176.651 176.094 -0.028 0.000 1.057 186 V CA 0.239 62.477 62.300 -0.104 0.000 1.013 186 V CB 0.175 31.924 31.823 -0.124 0.000 1.069 186 V HN 0.390 nan 8.190 nan 0.000 0.484 187 S N 4.382 120.075 115.700 -0.011 0.000 2.498 187 S HA 0.791 5.261 4.470 -0.000 0.000 0.324 187 S C 0.084 174.716 174.600 0.055 0.000 1.071 187 S CA -0.332 57.883 58.200 0.024 0.000 1.113 187 S CB 1.260 64.464 63.200 0.007 0.000 0.976 187 S HN 0.970 nan 8.310 nan 0.000 0.462 188 A N 4.234 127.123 122.820 0.115 0.000 2.449 188 A HA 0.870 5.190 4.320 -0.000 0.000 0.302 188 A C -0.654 177.059 177.584 0.215 0.000 1.048 188 A CA -0.890 51.260 52.037 0.189 0.000 0.708 188 A CB 1.371 20.527 19.000 0.260 0.000 1.274 188 A HN 0.725 nan 8.150 nan 0.000 0.410 189 R N 0.540 121.171 120.500 0.218 0.000 2.564 189 R HA 0.542 4.882 4.340 -0.000 0.000 0.284 189 R C -1.807 174.682 176.300 0.315 0.000 1.031 189 R CA -0.319 55.836 56.100 0.092 0.000 0.904 189 R CB 1.864 32.268 30.300 0.173 0.000 1.199 189 R HN 0.841 nan 8.270 nan 0.000 0.443 190 W N 1.414 122.765 121.300 0.084 0.000 2.819 190 W HA 0.603 5.263 4.660 -0.000 0.000 0.337 190 W C -0.770 175.660 176.519 -0.148 0.000 1.077 190 W CA -1.287 56.062 57.345 0.007 0.000 1.226 190 W CB 0.891 30.278 29.460 -0.122 0.000 1.419 190 W HN 0.267 nan 8.180 nan 0.000 0.502 191 R N 2.804 123.370 120.500 0.109 0.000 2.294 191 R HA 0.362 4.701 4.340 -0.000 0.000 0.319 191 R C -1.169 175.101 176.300 -0.050 0.000 0.984 191 R CA -0.672 55.368 56.100 -0.101 0.000 0.861 191 R CB 0.615 30.888 30.300 -0.045 0.000 1.104 191 R HN 0.651 nan 8.270 nan 0.000 0.451 192 Y N 2.334 122.696 120.300 0.103 0.000 2.304 192 Y HA 0.066 4.615 4.550 -0.000 0.000 0.327 192 Y C 1.277 177.210 175.900 0.054 0.000 1.209 192 Y CA -0.425 57.754 58.100 0.131 0.000 1.299 192 Y CB 1.075 39.643 38.460 0.180 0.000 1.249 192 Y HN 0.639 nan 8.280 nan 0.000 0.519 193 N N -0.221 118.624 118.700 0.242 0.000 2.276 193 N HA 0.086 4.826 4.740 -0.000 0.000 0.212 193 N C -0.275 175.303 175.510 0.113 0.000 1.127 193 N CA 0.109 53.239 53.050 0.133 0.000 0.834 193 N CB 0.663 39.218 38.487 0.114 0.000 1.014 193 N HN 0.549 nan 8.380 nan 0.000 0.491 194 T N -1.143 113.492 114.554 0.135 0.000 2.927 194 T HA 0.079 4.429 4.350 -0.000 0.000 0.350 194 T C 0.172 174.919 174.700 0.078 0.000 1.746 194 T CA -0.613 61.535 62.100 0.080 0.000 1.081 194 T CB 1.172 70.062 68.868 0.036 0.000 1.551 194 T HN -0.016 nan 8.240 nan 0.000 0.489 195 V N 0.163 120.120 119.914 0.072 0.000 3.649 195 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 195 V C 0.559 176.656 176.094 0.005 0.000 1.281 195 V CA 0.340 62.717 62.300 0.129 0.000 1.143 195 V CB -0.206 31.705 31.823 0.147 0.000 0.892 195 V HN 0.710 nan 8.190 nan 0.000 0.441 196 E N 1.965 122.114 120.200 -0.085 0.000 1.932 196 E HA 0.516 4.866 4.350 -0.000 0.000 0.259 196 E C -0.702 175.715 176.600 -0.305 0.000 1.099 196 E CA 0.107 56.416 56.400 -0.151 0.000 0.970 196 E CB 1.222 30.875 29.700 -0.079 0.000 1.143 196 E HN 0.464 nan 8.360 nan 0.000 0.441 197 V N 0.985 120.524 119.914 -0.626 0.000 2.971 197 V HA 0.141 4.261 4.120 -0.000 0.000 0.309 197 V C -0.038 175.506 176.094 -0.916 0.000 1.130 197 V CA -1.078 60.733 62.300 -0.815 0.000 0.964 197 V CB 2.663 33.765 31.823 -1.202 0.000 1.029 197 V HN 0.303 nan 8.190 nan 0.000 0.427 198 D N 2.220 122.330 120.400 -0.483 0.000 2.558 198 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 198 D C 0.921 177.114 176.300 -0.177 0.000 1.143 198 D CA -0.107 53.740 54.000 -0.255 0.000 1.010 198 D CB 0.100 40.845 40.800 -0.091 0.000 1.068 198 D HN 0.360 nan 8.370 nan 0.000 0.511 199 F N 1.081 121.031 119.950 -0.000 0.000 2.085 199 F HA -0.256 4.270 4.527 -0.000 0.000 0.299 199 F C 2.106 178.019 175.800 0.190 0.000 1.096 199 F CA 1.227 59.272 58.000 0.076 0.000 1.227 199 F CB -0.415 38.623 39.000 0.063 0.000 0.983 199 F HN 0.271 nan 8.300 nan 0.000 0.482 200 D N -0.215 120.382 120.400 0.327 0.000 2.117 200 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 200 D C 2.348 178.812 176.300 0.273 0.000 0.982 200 D CA 1.450 55.623 54.000 0.287 0.000 0.828 200 D CB -0.689 40.234 40.800 0.206 0.000 0.967 200 D HN 0.250 nan 8.370 nan 0.000 0.464 201 A N 0.489 123.420 122.820 0.185 0.000 1.898 201 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 201 A C 2.498 180.177 177.584 0.160 0.000 1.181 201 A CA 1.110 53.235 52.037 0.146 0.000 0.620 201 A CB -0.681 18.374 19.000 0.091 0.000 0.819 201 A HN 0.138 nan 8.150 nan 0.000 0.442 202 V N -1.317 118.694 119.914 0.160 0.000 2.358 202 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 202 V C 2.345 178.503 176.094 0.106 0.000 1.047 202 V CA 2.037 64.383 62.300 0.076 0.000 1.035 202 V CB -1.076 30.809 31.823 0.104 0.000 0.658 202 V HN 0.721 nan 8.190 nan 0.000 0.452 203 Y N 1.601 122.050 120.300 0.248 0.000 2.128 203 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 203 Y C 2.399 178.391 175.900 0.152 0.000 1.154 203 Y CA 1.911 60.212 58.100 0.335 0.000 1.149 203 Y CB -0.545 38.158 38.460 0.405 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.855 122.092 122.820 0.212 0.000 1.902 204 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 204 A C 2.494 180.046 177.584 -0.053 0.000 1.181 204 A CA 2.034 54.108 52.037 0.062 0.000 0.623 204 A CB -1.449 17.629 19.000 0.131 0.000 0.818 204 A HN 0.548 nan 8.150 nan 0.000 0.443 205 S N -0.689 115.005 115.700 -0.010 0.000 2.356 205 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 205 S C 1.934 176.477 174.600 -0.095 0.000 1.032 205 S CA 1.646 59.854 58.200 0.013 0.000 1.005 205 S CB -0.551 62.773 63.200 0.206 0.000 0.867 205 S HN 0.297 nan 8.310 nan 0.000 0.449 206 V N 2.712 122.446 119.914 -0.301 0.000 2.287 206 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 206 V C 2.717 178.568 176.094 -0.405 0.000 1.053 206 V CA 2.344 64.332 62.300 -0.519 0.000 1.027 206 V CB -0.887 30.251 31.823 -1.141 0.000 0.646 206 V HN 0.538 nan 8.190 nan 0.000 0.447 207 R N 0.362 120.613 120.500 -0.414 0.000 2.096 207 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 207 R C 2.324 178.518 176.300 -0.176 0.000 1.139 207 R CA 2.138 58.052 56.100 -0.310 0.000 0.952 207 R CB -0.866 29.208 30.300 -0.376 0.000 0.854 207 R HN 0.525 nan 8.270 nan 0.000 0.436 208 G N 0.862 109.578 108.800 -0.139 0.000 2.422 208 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 208 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 208 G C 1.497 176.359 174.900 -0.064 0.000 1.146 208 G CA 0.695 45.749 45.100 -0.077 0.000 0.769 208 G HN 0.266 nan 8.290 nan 0.000 0.547 209 L N -0.134 121.040 121.223 -0.082 0.000 2.093 209 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 209 L C 2.861 179.695 176.870 -0.061 0.000 1.085 209 L CA 0.446 55.246 54.840 -0.067 0.000 0.755 209 L CB -0.309 41.705 42.059 -0.076 0.000 0.904 209 L HN 0.191 nan 8.230 nan 0.000 0.435 210 L N -1.184 119.987 121.223 -0.087 0.000 2.056 210 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 210 L C 2.477 179.356 176.870 0.016 0.000 1.078 210 L CA 0.695 55.506 54.840 -0.049 0.000 0.749 210 L CB -0.438 41.572 42.059 -0.081 0.000 0.901 210 L HN 0.211 nan 8.230 nan 0.000 0.433 211 L N 0.177 121.399 121.223 -0.003 0.000 2.056 211 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 211 L C 2.564 179.488 176.870 0.091 0.000 1.078 211 L CA 1.670 56.538 54.840 0.047 0.000 0.749 211 L CB -0.912 41.149 42.059 0.003 0.000 0.901 211 L HN 0.217 nan 8.230 nan 0.000 0.433 212 K N -0.599 119.823 120.400 0.036 0.000 2.026 212 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 212 K C 2.029 178.647 176.600 0.031 0.000 1.048 212 K CA 1.470 57.773 56.287 0.025 0.000 0.929 212 K CB -0.082 32.418 32.500 -0.001 0.000 0.713 212 K HN 0.257 nan 8.250 nan 0.000 0.439 213 A N 0.649 123.488 122.820 0.032 0.000 1.933 213 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 213 A C 1.988 179.599 177.584 0.045 0.000 1.175 213 A CA 1.290 53.342 52.037 0.026 0.000 0.628 213 A CB -0.771 18.237 19.000 0.014 0.000 0.814 213 A HN 0.539 nan 8.150 nan 0.000 0.444 214 F N 0.979 120.908 119.950 -0.036 0.000 2.102 214 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 214 F C 2.463 178.243 175.800 -0.033 0.000 1.105 214 F CA 1.354 59.331 58.000 -0.037 0.000 1.239 214 F CB -0.438 38.535 39.000 -0.045 0.000 0.991 214 F HN 0.232 nan 8.300 nan 0.000 0.474 215 A N -0.271 122.527 122.820 -0.037 0.000 1.897 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 215 A C 2.056 179.564 177.584 -0.127 0.000 1.181 215 A CA 1.632 53.600 52.037 -0.114 0.000 0.620 215 A CB -0.728 18.295 19.000 0.039 0.000 0.821 215 A HN 0.536 nan 8.150 nan 0.000 0.443 216 E N -0.534 119.625 120.200 -0.069 0.000 2.442 216 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 216 E C -0.293 176.284 176.600 -0.039 0.000 1.030 216 E CA 0.158 56.532 56.400 -0.043 0.000 0.869 216 E CB 0.160 29.850 29.700 -0.017 0.000 0.857 216 E HN 0.391 nan 8.360 nan 0.000 0.505 217 T N 0.749 115.259 114.554 -0.074 0.000 2.761 217 T HA 0.041 4.391 4.350 -0.000 0.000 0.296 217 T C -0.423 174.246 174.700 -0.051 0.000 0.934 217 T CA -0.269 61.805 62.100 -0.043 0.000 1.091 217 T CB 0.403 69.242 68.868 -0.048 0.000 0.896 217 T HN 0.118 nan 8.240 nan 0.000 0.515 218 H N 2.901 121.933 119.070 -0.062 0.000 3.160 218 H HA 0.290 4.846 4.556 -0.000 0.000 0.257 218 H C 0.436 175.739 175.328 -0.043 0.000 1.140 218 H CA 0.018 56.034 56.048 -0.053 0.000 1.492 218 H CB 0.005 29.754 29.762 -0.020 0.000 1.529 218 H HN 0.481 nan 8.280 nan 0.000 0.490 219 S N 4.769 120.243 115.700 -0.377 0.000 2.505 219 S HA 0.129 4.599 4.470 -0.000 0.000 0.276 219 S C 1.057 175.491 174.600 -0.276 0.000 1.274 219 S CA -0.659 57.381 58.200 -0.267 0.000 1.053 219 S CB 0.137 63.203 63.200 -0.223 0.000 0.919 219 S HN 0.802 nan 8.310 nan 0.000 0.490 220 L N 3.852 124.997 121.223 -0.129 0.000 2.616 220 L HA 0.506 4.846 4.340 -0.000 0.000 0.229 220 L C 0.608 177.497 176.870 0.031 0.000 1.110 220 L CA -0.035 54.754 54.840 -0.086 0.000 0.884 220 L CB 0.073 42.103 42.059 -0.048 0.000 1.115 220 L HN 0.743 nan 8.230 nan 0.000 0.481 221 A N -0.715 122.128 122.820 0.038 0.000 2.590 221 A HA 0.281 4.601 4.320 -0.000 0.000 0.294 221 A C -0.054 177.532 177.584 0.003 0.000 1.046 221 A CA -0.595 51.497 52.037 0.092 0.000 0.684 221 A CB 0.637 19.734 19.000 0.162 0.000 1.279 221 A HN -0.042 nan 8.150 nan 0.000 0.415 222 L N 0.266 121.461 121.223 -0.047 0.000 2.093 222 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 222 L C 2.419 179.300 176.870 0.019 0.000 1.085 222 L CA 2.046 56.871 54.840 -0.025 0.000 0.755 222 L CB -0.169 41.854 42.059 -0.061 0.000 0.904 222 L HN 1.043 nan 8.230 nan 0.000 0.435 223 Q N -0.522 119.291 119.800 0.022 0.000 2.096 223 Q HA -0.311 4.029 4.340 -0.000 0.000 0.204 223 Q C 2.100 178.149 176.000 0.081 0.000 0.982 223 Q CA 2.097 57.930 55.803 0.049 0.000 0.850 223 Q CB -0.265 28.501 28.738 0.046 0.000 0.901 223 Q HN 0.504 nan 8.270 nan 0.000 0.422 224 Q N -0.439 119.401 119.800 0.066 0.000 2.050 224 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 224 Q C 1.764 177.831 176.000 0.112 0.000 0.980 224 Q CA 1.763 57.616 55.803 0.084 0.000 0.840 224 Q CB 0.003 28.767 28.738 0.044 0.000 0.898 224 Q HN 0.400 nan 8.270 nan 0.000 0.424 225 T N 1.333 115.924 114.554 0.061 0.000 2.684 225 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 225 T C 1.703 176.460 174.700 0.096 0.000 1.036 225 T CA 1.688 63.820 62.100 0.054 0.000 1.148 225 T CB -0.260 68.626 68.868 0.030 0.000 0.863 225 T HN 0.389 nan 8.240 nan 0.000 0.436 226 M N -0.138 119.523 119.600 0.103 0.000 2.159 226 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 226 M C 2.131 178.485 176.300 0.091 0.000 1.063 226 M CA 1.651 57.005 55.300 0.090 0.000 1.110 226 M CB -0.259 32.386 32.600 0.075 0.000 1.374 226 M HN 0.342 nan 8.290 nan 0.000 0.411 227 Y N 1.277 121.586 120.300 0.015 0.000 2.181 227 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 227 Y C 2.151 178.058 175.900 0.011 0.000 1.146 227 Y CA 1.921 60.028 58.100 0.011 0.000 1.164 227 Y CB -0.191 38.275 38.460 0.011 0.000 0.982 227 Y HN 0.277 nan 8.280 nan 0.000 0.515 228 E N 0.050 120.283 120.200 0.056 0.000 2.110 228 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 228 E C 2.206 178.759 176.600 -0.078 0.000 0.988 228 E CA 1.664 58.050 56.400 -0.023 0.000 0.804 228 E CB -0.417 29.313 29.700 0.050 0.000 0.745 228 E HN 0.621 nan 8.360 nan 0.000 0.458 229 M N -0.310 119.268 119.600 -0.037 0.000 2.132 229 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 229 M C 2.339 178.583 176.300 -0.093 0.000 1.065 229 M CA 1.747 57.025 55.300 -0.036 0.000 1.122 229 M CB -0.437 32.171 32.600 0.015 0.000 1.365 229 M HN 0.120 nan 8.290 nan 0.000 0.411 230 G N -0.294 108.430 108.800 -0.126 0.000 2.408 230 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 230 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 230 G C 1.602 176.379 174.900 -0.206 0.000 1.150 230 G CA 0.575 45.585 45.100 -0.150 0.000 0.776 230 G HN 0.358 nan 8.290 nan 0.000 0.542 231 R N 0.436 120.740 120.500 -0.326 0.000 2.073 231 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 231 R C 2.895 179.099 176.300 -0.159 0.000 1.134 231 R CA 1.402 57.319 56.100 -0.304 0.000 0.952 231 R CB -0.372 29.680 30.300 -0.414 0.000 0.850 231 R HN 0.269 nan 8.270 nan 0.000 0.433 232 A N 0.232 122.974 122.820 -0.130 0.000 1.908 232 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 232 A C 2.249 179.788 177.584 -0.075 0.000 1.181 232 A CA 1.828 53.813 52.037 -0.087 0.000 0.627 232 A CB -0.617 18.341 19.000 -0.071 0.000 0.818 232 A HN 0.239 nan 8.150 nan 0.000 0.445 233 V N 0.493 120.355 119.914 -0.087 0.000 2.270 233 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 233 V C 2.446 178.536 176.094 -0.008 0.000 1.043 233 V CA 1.728 63.990 62.300 -0.063 0.000 1.014 233 V CB -0.658 31.061 31.823 -0.174 0.000 0.645 233 V HN 0.514 nan 8.190 nan 0.000 0.447 234 I N 0.265 120.811 120.570 -0.040 0.000 2.226 234 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 234 I C 2.490 178.602 176.117 -0.009 0.000 1.100 234 I CA 1.644 62.938 61.300 -0.009 0.000 1.374 234 I CB -1.294 36.690 38.000 -0.026 0.000 1.057 234 I HN 0.471 nan 8.210 nan 0.000 0.413 235 E N 0.056 120.232 120.200 -0.039 0.000 2.204 235 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 235 E C 1.930 178.488 176.600 -0.070 0.000 0.989 235 E CA 1.433 57.807 56.400 -0.044 0.000 0.824 235 E CB -0.001 29.669 29.700 -0.051 0.000 0.756 235 E HN 0.464 nan 8.360 nan 0.000 0.477 236 T N -0.760 113.733 114.554 -0.102 0.000 3.009 236 T HA 0.004 4.354 4.350 -0.000 0.000 0.258 236 T C -0.005 174.453 174.700 -0.403 0.000 1.063 236 T CA 0.586 62.536 62.100 -0.250 0.000 1.139 236 T CB 0.043 68.718 68.868 -0.322 0.000 0.890 236 T HN 0.127 nan 8.240 nan 0.000 0.471 237 H N 0.591 119.637 119.070 -0.041 0.000 2.685 237 H HA 0.306 4.861 4.556 -0.000 0.000 0.307 237 H C -2.017 173.324 175.328 0.021 0.000 1.017 237 H CA -1.995 54.047 56.048 -0.010 0.000 1.237 237 H CB 1.588 31.344 29.762 -0.009 0.000 1.409 237 H HN -0.046 nan 8.280 nan 0.000 0.488 238 P HA -0.213 nan 4.420 nan 0.000 0.218 238 P C 1.333 178.704 177.300 0.119 0.000 1.148 238 P CA 1.099 64.248 63.100 0.081 0.000 0.822 238 P CB 0.432 32.159 31.700 0.044 0.000 0.784 239 E N -0.358 119.939 120.200 0.161 0.000 2.516 239 E HA -0.066 4.284 4.350 -0.000 0.000 0.199 239 E C 0.424 177.209 176.600 0.309 0.000 1.069 239 E CA 0.524 57.043 56.400 0.199 0.000 0.876 239 E CB -0.494 29.302 29.700 0.160 0.000 0.843 239 E HN 0.318 nan 8.360 nan 0.000 0.530 240 I N 1.921 122.644 120.570 0.256 0.000 2.339 240 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 240 I C 0.261 176.469 176.117 0.151 0.000 0.994 240 I CA -0.567 60.864 61.300 0.218 0.000 1.191 240 I CB 1.570 39.660 38.000 0.149 0.000 1.343 240 I HN -0.264 nan 8.210 nan 0.000 0.458 241 D N 4.034 124.522 120.400 0.146 0.000 2.240 241 D HA 0.014 4.653 4.640 -0.000 0.000 0.206 241 D C 0.140 176.516 176.300 0.127 0.000 0.963 241 D CA 1.042 55.116 54.000 0.124 0.000 0.863 241 D CB 0.523 41.395 40.800 0.120 0.000 0.973 241 D HN 0.719 nan 8.370 nan 0.000 0.501 242 E N -0.648 119.649 120.200 0.162 0.000 2.390 242 E HA 0.458 4.808 4.350 -0.000 0.000 0.280 242 E C -1.275 175.446 176.600 0.200 0.000 0.992 242 E CA -0.830 55.664 56.400 0.155 0.000 0.790 242 E CB 1.905 31.708 29.700 0.172 0.000 1.248 242 E HN -0.047 nan 8.360 nan 0.000 0.447 243 I N 0.916 121.559 120.570 0.122 0.000 2.533 243 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 243 I C -1.584 174.546 176.117 0.021 0.000 1.056 243 I CA -0.765 60.627 61.300 0.153 0.000 1.057 243 I CB 1.505 39.581 38.000 0.127 0.000 1.240 243 I HN 0.506 nan 8.210 nan 0.000 0.423 244 K N 8.171 128.557 120.400 -0.024 0.000 2.221 244 K HA 0.665 4.985 4.320 -0.000 0.000 0.258 244 K C -1.233 175.342 176.600 -0.041 0.000 0.944 244 K CA -0.705 55.487 56.287 -0.158 0.000 0.823 244 K CB 2.364 34.580 32.500 -0.473 0.000 1.113 244 K HN 0.575 nan 8.250 nan 0.000 0.431 245 M N 0.866 120.442 119.600 -0.040 0.000 2.518 245 M HA 0.263 4.743 4.480 -0.000 0.000 0.300 245 M C -0.777 175.513 176.300 -0.017 0.000 1.175 245 M CA -0.737 54.560 55.300 -0.004 0.000 0.890 245 M CB 2.511 35.118 32.600 0.012 0.000 1.710 245 M HN 0.446 nan 8.290 nan 0.000 0.453 246 S N 3.385 119.081 115.700 -0.007 0.000 2.745 246 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 246 S C -1.497 173.098 174.600 -0.009 0.000 1.170 246 S CA -0.653 57.544 58.200 -0.006 0.000 1.119 246 S CB 0.360 63.560 63.200 -0.000 0.000 1.035 246 S HN 0.650 nan 8.310 nan 0.000 0.483 247 L N 6.897 128.115 121.223 -0.009 0.000 2.298 247 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 247 L C -2.249 174.609 176.870 -0.021 0.000 1.013 247 L CA -2.109 52.714 54.840 -0.027 0.000 0.824 247 L CB 2.095 44.141 42.059 -0.021 0.000 1.221 247 L HN 0.437 nan 8.230 nan 0.000 0.418 248 P HA 0.101 nan 4.420 nan 0.000 0.284 248 P C -1.068 176.176 177.300 -0.094 0.000 1.253 248 P CA -0.561 62.529 63.100 -0.018 0.000 0.800 248 P CB 1.373 32.971 31.700 -0.170 0.000 0.961 249 N N 2.972 121.601 118.700 -0.119 0.000 2.558 249 N HA 0.073 4.813 4.740 -0.000 0.000 0.233 249 N C -0.405 174.837 175.510 -0.446 0.000 1.038 249 N CA -0.146 52.760 53.050 -0.240 0.000 0.934 249 N CB 0.042 38.386 38.487 -0.239 0.000 1.175 249 N HN 0.179 nan 8.380 nan 0.000 0.512 250 K N 3.162 123.387 120.400 -0.290 0.000 2.278 250 K HA 0.057 4.377 4.320 -0.000 0.000 0.289 250 K C -0.367 176.117 176.600 -0.194 0.000 1.080 250 K CA -0.295 55.837 56.287 -0.259 0.000 0.934 250 K CB 0.043 32.462 32.500 -0.134 0.000 1.093 250 K HN 0.537 nan 8.250 nan 0.000 0.459 251 H N 1.886 120.856 119.070 -0.166 0.000 3.046 251 H HA -0.020 4.536 4.556 -0.000 0.000 0.303 251 H C -0.418 174.580 175.328 -0.551 0.000 1.002 251 H CA 0.191 55.976 56.048 -0.438 0.000 1.460 251 H CB 0.174 29.510 29.762 -0.711 0.000 1.493 251 H HN 0.384 nan 8.280 nan 0.000 0.559 252 H N 3.469 122.293 119.070 -0.410 0.000 2.725 252 H HA 0.170 4.725 4.556 -0.000 0.000 0.283 252 H C -0.829 174.461 175.328 -0.062 0.000 1.110 252 H CA -0.627 55.287 56.048 -0.223 0.000 1.289 252 H CB -0.153 29.444 29.762 -0.275 0.000 1.400 252 H HN 0.463 nan 8.280 nan 0.000 0.493 253 F N 2.507 122.632 119.950 0.293 0.000 2.438 253 F HA 0.088 4.614 4.527 -0.000 0.000 0.356 253 F C 0.503 176.525 175.800 0.370 0.000 1.099 253 F CA -0.829 57.365 58.000 0.323 0.000 1.185 253 F CB 0.480 39.636 39.000 0.259 0.000 1.115 253 F HN 0.361 nan 8.300 nan 0.000 0.526 254 L N 5.563 127.048 121.223 0.436 0.000 2.530 254 L HA 0.213 4.553 4.340 -0.000 0.000 0.273 254 L C -0.325 176.591 176.870 0.078 0.000 1.141 254 L CA 0.140 54.985 54.840 0.010 0.000 0.905 254 L CB -0.102 41.957 42.059 0.001 0.000 1.202 254 L HN 0.349 nan 8.230 nan 0.000 0.473 255 V N 4.377 124.309 119.914 0.030 0.000 2.655 255 V HA 0.020 4.139 4.120 -0.000 0.000 0.300 255 V C 0.296 176.417 176.094 0.045 0.000 1.044 255 V CA -0.356 61.996 62.300 0.087 0.000 1.095 255 V CB 0.963 32.850 31.823 0.107 0.000 0.952 255 V HN 0.763 nan 8.190 nan 0.000 0.485 256 D N 4.003 124.430 120.400 0.046 0.000 2.336 256 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 256 D C 0.566 176.851 176.300 -0.026 0.000 1.213 256 D CA 0.080 54.074 54.000 -0.009 0.000 0.870 256 D CB 0.711 41.483 40.800 -0.046 0.000 1.076 256 D HN 0.453 nan 8.370 nan 0.000 0.483 257 L N 2.988 124.209 121.223 -0.003 0.000 2.640 257 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 257 L C 1.955 178.748 176.870 -0.127 0.000 1.123 257 L CA -0.229 54.653 54.840 0.070 0.000 0.900 257 L CB 0.040 42.215 42.059 0.193 0.000 1.146 257 L HN 0.353 nan 8.230 nan 0.000 0.484 258 Q N 0.577 120.274 119.800 -0.170 0.000 2.181 258 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 258 Q C -0.393 175.436 176.000 -0.285 0.000 0.980 258 Q CA 1.484 57.190 55.803 -0.161 0.000 0.862 258 Q CB -1.401 27.268 28.738 -0.115 0.000 0.905 258 Q HN 0.412 nan 8.270 nan 0.000 0.429 259 P HA -0.113 nan 4.420 nan 0.000 0.228 259 P C 0.269 177.217 177.300 -0.586 0.000 1.151 259 P CA 1.047 63.762 63.100 -0.642 0.000 0.770 259 P CB -0.214 30.948 31.700 -0.898 0.000 0.786 260 F N -2.983 116.962 119.950 -0.008 0.000 2.654 260 F HA 0.449 4.976 4.527 -0.000 0.000 0.303 260 F C 1.518 177.316 175.800 -0.004 0.000 1.099 260 F CA -0.142 57.854 58.000 -0.006 0.000 1.270 260 F CB -0.162 38.834 39.000 -0.007 0.000 1.024 260 F HN -0.129 nan 8.300 nan 0.000 0.548 261 G N 1.088 109.918 108.800 0.050 0.000 2.147 261 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 261 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 261 G C -0.207 174.723 174.900 0.051 0.000 1.005 261 G CA -0.186 44.938 45.100 0.040 0.000 0.713 261 G HN 0.445 nan 8.290 nan 0.000 0.515 262 Q N 0.207 120.045 119.800 0.063 0.000 2.413 262 Q HA 0.547 4.887 4.340 -0.000 0.000 0.276 262 Q C -0.628 175.393 176.000 0.035 0.000 1.099 262 Q CA -0.860 54.979 55.803 0.060 0.000 0.814 262 Q CB 1.949 30.745 28.738 0.097 0.000 1.379 262 Q HN 0.416 nan 8.270 nan 0.000 0.436 263 D N 0.276 120.691 120.400 0.025 0.000 2.432 263 D HA 0.191 4.831 4.640 -0.000 0.000 0.258 263 D C -0.530 175.778 176.300 0.012 0.000 1.146 263 D CA -0.581 53.426 54.000 0.013 0.000 1.015 263 D CB 0.739 41.546 40.800 0.012 0.000 1.107 263 D HN 0.365 nan 8.370 nan 0.000 0.529 264 N N 0.119 118.817 118.700 -0.003 0.000 2.727 264 N HA 0.221 4.961 4.740 -0.000 0.000 0.252 264 N C -2.646 172.845 175.510 -0.032 0.000 1.283 264 N CA -1.573 51.459 53.050 -0.029 0.000 0.782 264 N CB 1.224 39.675 38.487 -0.060 0.000 1.199 264 N HN 0.160 nan 8.380 nan 0.000 0.520 265 P HA 0.171 nan 4.420 nan 0.000 0.231 265 P C -0.788 176.532 177.300 0.033 0.000 1.756 265 P CA 0.014 63.125 63.100 0.019 0.000 0.990 265 P CB -0.520 31.198 31.700 0.030 0.000 1.973 266 N N 1.103 119.806 118.700 0.004 0.000 2.740 266 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 266 N C 0.491 176.075 175.510 0.123 0.000 1.062 266 N CA 0.928 54.025 53.050 0.078 0.000 0.704 266 N CB -1.147 37.469 38.487 0.214 0.000 0.968 266 N HN 0.560 nan 8.380 nan 0.000 0.547 267 E N -0.874 119.277 120.200 -0.081 0.000 2.354 267 E HA 0.121 4.471 4.350 -0.000 0.000 0.203 267 E C 0.193 176.795 176.600 0.003 0.000 0.841 267 E CA 0.299 56.735 56.400 0.060 0.000 1.046 267 E CB 0.671 30.401 29.700 0.050 0.000 1.040 267 E HN 0.053 nan 8.360 nan 0.000 0.504 268 V N 2.794 122.559 119.914 -0.248 0.000 2.350 268 V HA 0.314 4.433 4.120 -0.000 0.000 0.276 268 V C -0.829 175.072 176.094 -0.321 0.000 1.028 268 V CA -0.292 61.934 62.300 -0.123 0.000 0.860 268 V CB 0.201 32.003 31.823 -0.035 0.000 0.990 268 V HN 0.029 nan 8.190 nan 0.000 0.453 269 F N 3.328 123.379 119.950 0.168 0.000 2.561 269 F HA 0.509 5.036 4.527 -0.000 0.000 0.321 269 F C -0.380 175.566 175.800 0.244 0.000 1.065 269 F CA -1.062 57.065 58.000 0.212 0.000 0.934 269 F CB 1.718 40.848 39.000 0.218 0.000 1.215 269 F HN 0.493 nan 8.300 nan 0.000 0.471 270 Y N 1.612 122.111 120.300 0.331 0.000 2.335 270 Y HA 0.710 5.260 4.550 -0.000 0.000 0.339 270 Y C -0.666 175.317 175.900 0.138 0.000 0.987 270 Y CA -1.111 57.120 58.100 0.220 0.000 1.140 270 Y CB 0.969 39.573 38.460 0.240 0.000 1.173 270 Y HN 0.717 nan 8.280 nan 0.000 0.486 271 A N 6.090 128.753 122.820 -0.261 0.000 2.506 271 A HA 0.667 4.987 4.320 -0.000 0.000 0.320 271 A C -0.033 177.143 177.584 -0.679 0.000 1.424 271 A CA -0.213 51.434 52.037 -0.650 0.000 1.044 271 A CB -0.711 17.956 19.000 -0.555 0.000 1.140 271 A HN 0.959 nan 8.150 nan 0.000 0.538 272 A N 2.268 124.608 122.820 -0.800 0.000 2.388 272 A HA 0.437 4.757 4.320 -0.000 0.000 0.257 272 A C 0.593 178.087 177.584 -0.151 0.000 1.095 272 A CA -0.319 51.427 52.037 -0.485 0.000 0.791 272 A CB 0.225 19.151 19.000 -0.123 0.000 1.029 272 A HN 0.755 nan 8.150 nan 0.000 0.489 273 D N 0.906 121.297 120.400 -0.015 0.000 2.146 273 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 273 D C 0.499 176.871 176.300 0.121 0.000 0.973 273 D CA 1.262 55.275 54.000 0.020 0.000 0.860 273 D CB 0.131 40.961 40.800 0.049 0.000 1.015 273 D HN 0.609 nan 8.370 nan 0.000 0.465 274 R N 0.483 121.088 120.500 0.175 0.000 2.771 274 R HA 0.447 4.787 4.340 -0.000 0.000 0.274 274 R C -2.196 174.221 176.300 0.194 0.000 0.987 274 R CA -1.266 54.977 56.100 0.239 0.000 0.908 274 R CB 2.235 32.650 30.300 0.193 0.000 1.213 274 R HN 0.053 nan 8.270 nan 0.000 0.468 275 P HA 0.267 nan 4.420 nan 0.000 0.282 275 P C -1.480 175.971 177.300 0.251 0.000 1.287 275 P CA -0.280 62.885 63.100 0.109 0.000 0.792 275 P CB 0.513 32.225 31.700 0.020 0.000 1.163 276 Y N -4.047 116.295 120.300 0.070 0.000 2.544 276 Y HA 0.637 5.187 4.550 -0.000 0.000 0.342 276 Y C 0.028 175.899 175.900 -0.049 0.000 1.062 276 Y CA -1.498 56.559 58.100 -0.072 0.000 1.023 276 Y CB 0.484 38.842 38.460 -0.170 0.000 1.308 276 Y HN 0.543 nan 8.280 nan 0.000 0.457 277 G N 1.638 110.435 108.800 -0.005 0.000 2.544 277 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 277 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 277 G C -1.642 173.284 174.900 0.042 0.000 1.247 277 G CA -0.418 44.685 45.100 0.004 0.000 0.840 277 G HN 0.765 nan 8.290 nan 0.000 0.578 278 L N 2.284 123.512 121.223 0.007 0.000 2.457 278 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 278 L C -1.226 175.648 176.870 0.006 0.000 0.979 278 L CA -0.796 54.072 54.840 0.047 0.000 0.857 278 L CB 1.491 43.577 42.059 0.045 0.000 1.213 278 L HN 0.305 nan 8.230 nan 0.000 0.418 279 I N 4.241 124.812 120.570 0.003 0.000 2.339 279 I HA 0.477 4.646 4.170 -0.000 0.000 0.290 279 I C -0.158 175.960 176.117 0.001 0.000 0.994 279 I CA -0.090 61.208 61.300 -0.004 0.000 1.191 279 I CB 1.553 39.547 38.000 -0.011 0.000 1.343 279 I HN 0.562 nan 8.210 nan 0.000 0.458 280 E N 5.107 125.305 120.200 -0.003 0.000 2.293 280 E HA 0.911 5.261 4.350 -0.000 0.000 0.270 280 E C -1.202 175.389 176.600 -0.015 0.000 0.879 280 E CA -1.173 55.220 56.400 -0.012 0.000 0.756 280 E CB 2.665 32.353 29.700 -0.021 0.000 1.208 280 E HN 0.607 nan 8.360 nan 0.000 0.428 281 A N 1.404 124.209 122.820 -0.025 0.000 2.608 281 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 281 A C -1.133 176.418 177.584 -0.054 0.000 1.066 281 A CA -0.731 51.293 52.037 -0.022 0.000 0.676 281 A CB 2.013 21.029 19.000 0.027 0.000 1.277 281 A HN 0.397 nan 8.150 nan 0.000 0.413 282 T N 2.328 116.845 114.554 -0.061 0.000 2.779 282 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 282 T C -0.464 174.224 174.700 -0.021 0.000 0.987 282 T CA -0.224 61.819 62.100 -0.095 0.000 0.966 282 T CB 0.495 69.271 68.868 -0.152 0.000 0.933 282 T HN 0.416 nan 8.240 nan 0.000 0.442 283 I N 4.087 124.647 120.570 -0.016 0.000 2.354 283 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 283 I C 0.258 176.381 176.117 0.009 0.000 0.989 283 I CA -0.683 60.617 61.300 -0.000 0.000 1.188 283 I CB 1.377 39.336 38.000 -0.069 0.000 1.342 283 I HN 0.641 nan 8.210 nan 0.000 0.457 284 Q N 4.522 124.341 119.800 0.032 0.000 2.433 284 Q HA 0.548 4.888 4.340 -0.000 0.000 0.279 284 Q C -0.408 175.622 176.000 0.049 0.000 1.105 284 Q CA -1.055 54.777 55.803 0.049 0.000 0.815 284 Q CB 2.728 31.502 28.738 0.060 0.000 1.403 284 Q HN 0.428 nan 8.270 nan 0.000 0.435 285 R N 1.507 122.042 120.500 0.058 0.000 2.347 285 R HA 0.052 4.392 4.340 -0.000 0.000 0.304 285 R C -0.361 175.973 176.300 0.057 0.000 1.072 285 R CA -0.072 56.060 56.100 0.053 0.000 0.980 285 R CB 0.638 30.975 30.300 0.061 0.000 0.986 285 R HN 0.652 nan 8.270 nan 0.000 0.448 286 E N 2.870 123.101 120.200 0.051 0.000 2.558 286 E HA -0.039 4.311 4.350 -0.000 0.000 0.255 286 E C 0.472 177.103 176.600 0.051 0.000 0.968 286 E CA 1.371 57.802 56.400 0.051 0.000 0.939 286 E CB 0.221 29.949 29.700 0.046 0.000 0.921 286 E HN 0.899 nan 8.360 nan 0.000 0.477 287 G N 3.075 111.906 108.800 0.052 0.000 2.175 287 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 287 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 287 G C 0.166 175.104 174.900 0.062 0.000 0.982 287 G CA 0.336 45.468 45.100 0.052 0.000 0.641 287 G HN 0.829 nan 8.290 nan 0.000 0.527 288 S N -0.726 115.017 115.700 0.072 0.000 2.707 288 S HA 0.721 5.191 4.470 -0.000 0.000 0.276 288 S C 0.480 175.141 174.600 0.101 0.000 1.179 288 S CA -0.134 58.119 58.200 0.088 0.000 0.992 288 S CB 1.746 65.004 63.200 0.097 0.000 1.030 288 S HN 0.702 nan 8.310 nan 0.000 0.554 289 R N -0.375 120.201 120.500 0.126 0.000 2.698 289 R HA 0.311 4.651 4.340 -0.000 0.000 0.266 289 R C 0.968 177.360 176.300 0.153 0.000 1.026 289 R CA 0.621 56.809 56.100 0.147 0.000 1.102 289 R CB 0.096 30.521 30.300 0.208 0.000 0.978 289 R HN 0.854 nan 8.270 nan 0.000 0.436 290 A N 2.564 125.462 122.820 0.130 0.000 2.115 290 A HA 0.143 4.462 4.320 -0.000 0.000 0.211 290 A C 0.664 178.328 177.584 0.134 0.000 1.169 290 A CA 1.159 53.263 52.037 0.112 0.000 0.787 290 A CB 0.113 19.158 19.000 0.074 0.000 0.858 290 A HN 0.874 nan 8.150 nan 0.000 0.474 291 D N -0.803 119.697 120.400 0.166 0.000 2.849 291 D HA 0.423 5.062 4.640 -0.000 0.000 0.314 291 D C -0.427 176.013 176.300 0.233 0.000 1.210 291 D CA -0.533 53.583 54.000 0.192 0.000 0.756 291 D CB -0.654 40.212 40.800 0.109 0.000 1.222 291 D HN 0.497 nan 8.370 nan 0.000 0.521 292 H N 0.779 120.010 119.070 0.269 0.000 2.964 292 H HA 0.253 4.809 4.556 -0.000 0.000 0.328 292 H C -1.516 173.878 175.328 0.111 0.000 1.030 292 H CA -0.502 55.639 56.048 0.154 0.000 1.445 292 H CB 1.694 31.506 29.762 0.083 0.000 1.449 292 H HN 0.114 nan 8.280 nan 0.000 0.581 293 P HA -0.175 nan 4.420 nan 0.000 0.218 293 P C 1.540 178.821 177.300 -0.033 0.000 1.146 293 P CA 1.082 64.106 63.100 -0.126 0.000 0.813 293 P CB 0.084 31.654 31.700 -0.217 0.000 0.778 294 I N -2.280 118.303 120.570 0.020 0.000 2.700 294 I HA -0.160 4.010 4.170 -0.000 0.000 0.261 294 I C 1.213 177.212 176.117 -0.197 0.000 1.219 294 I CA 1.127 62.361 61.300 -0.109 0.000 1.463 294 I CB -0.135 37.736 38.000 -0.215 0.000 1.092 294 I HN 0.003 nan 8.210 nan 0.000 0.452 295 W N -0.273 121.078 121.300 0.085 0.000 2.905 295 W HA -0.012 4.648 4.660 -0.000 0.000 0.251 295 W C 2.557 179.086 176.519 0.016 0.000 1.305 295 W CA 0.067 57.436 57.345 0.040 0.000 1.465 295 W CB -0.030 29.459 29.460 0.049 0.000 1.122 295 W HN -0.003 nan 8.180 nan 0.000 0.659 296 S N -0.015 115.799 115.700 0.189 0.000 2.377 296 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 296 S C 1.103 175.741 174.600 0.063 0.000 1.030 296 S CA 1.156 59.421 58.200 0.108 0.000 0.970 296 S CB -1.086 62.151 63.200 0.061 0.000 0.830 296 S HN 0.519 nan 8.310 nan 0.000 0.473 297 N N 0.000 118.717 118.700 0.028 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 -0.011 0.000 0.885 297 N CB 0.000 38.492 38.487 0.008 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667