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 2is5_1_D DATA FIRST_RESID 3 DATA SEQUENCE DKFNQFINRV LSHEGGYXXH XXXXXGETNW GITKRTAQAN GYNGSXRAXT DATA SEQUENCE REQAISIYRK AFWERYRADQ XPEAVAFQFF DACVNHGYGN AARXLQRAAG DATA SEQUENCE VPDDGVIGAV SLKAINSLPE NDLLLRFNAE RLVFYTKLXX XXXXXXGWVR DATA SEQUENCE RVAQNLIHAS AD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.322 176.300 0.036 0.000 2.045 3 D CA 0.000 54.030 54.000 0.049 0.000 0.868 3 D CB 0.000 40.842 40.800 0.069 0.000 0.688 4 K N -0.817 119.643 120.400 0.100 0.000 2.057 4 K HA 0.000 4.320 4.320 -0.001 0.000 0.207 4 K C 2.122 178.697 176.600 -0.041 0.000 1.049 4 K CA 1.999 58.365 56.287 0.131 0.000 0.931 4 K CB -0.318 32.362 32.500 0.301 0.000 0.714 4 K HN 0.363 nan 8.250 nan 0.000 0.440 5 F N 2.424 122.153 119.950 -0.368 0.000 2.102 5 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 5 F C 1.832 177.371 175.800 -0.434 0.000 1.105 5 F CA 1.578 59.011 58.000 -0.945 0.000 1.239 5 F CB -0.470 37.832 39.000 -1.163 0.000 0.991 5 F HN 0.116 nan 8.300 nan 0.000 0.474 6 N N 0.346 118.780 118.700 -0.442 0.000 2.104 6 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 6 N C 1.764 177.069 175.510 -0.341 0.000 1.024 6 N CA 1.451 54.248 53.050 -0.421 0.000 0.853 6 N CB -0.496 37.894 38.487 -0.162 0.000 1.008 6 N HN 0.416 nan 8.380 nan 0.000 0.424 7 Q N 0.058 119.737 119.800 -0.201 0.000 2.119 7 Q HA -0.055 4.285 4.340 -0.001 0.000 0.201 7 Q C 1.944 177.867 176.000 -0.128 0.000 0.972 7 Q CA 0.687 56.418 55.803 -0.119 0.000 0.847 7 Q CB -0.780 27.941 28.738 -0.029 0.000 0.903 7 Q HN 0.411 nan 8.270 nan 0.000 0.433 8 F N 1.043 120.800 119.950 -0.322 0.000 2.051 8 F HA -0.224 4.303 4.527 -0.001 0.000 0.296 8 F C 2.124 177.679 175.800 -0.410 0.000 1.122 8 F CA 1.159 58.992 58.000 -0.277 0.000 1.201 8 F CB -0.348 38.401 39.000 -0.418 0.000 0.978 8 F HN 0.065 nan 8.300 nan 0.000 0.472 9 I N 1.073 121.343 120.570 -0.500 0.000 2.361 9 I HA -0.279 3.891 4.170 -0.001 0.000 0.251 9 I C 1.728 177.527 176.117 -0.529 0.000 1.133 9 I CA 1.696 62.618 61.300 -0.629 0.000 1.413 9 I CB -0.886 36.604 38.000 -0.850 0.000 1.073 9 I HN 0.185 nan 8.210 nan 0.000 0.424 10 N N -0.263 118.191 118.700 -0.410 0.000 2.453 10 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 10 N C 1.702 177.054 175.510 -0.264 0.000 1.041 10 N CA 0.554 53.434 53.050 -0.284 0.000 0.900 10 N CB -0.011 38.370 38.487 -0.177 0.000 0.961 10 N HN 0.315 nan 8.380 nan 0.000 0.443 11 R N -0.190 120.098 120.500 -0.353 0.000 2.140 11 R HA 0.034 4.374 4.340 -0.001 0.000 0.213 11 R C 1.756 177.758 176.300 -0.497 0.000 1.059 11 R CA 1.002 56.865 56.100 -0.394 0.000 1.000 11 R CB 0.161 30.206 30.300 -0.426 0.000 0.910 11 R HN 0.241 nan 8.270 nan 0.000 0.455 12 V N -1.716 117.826 119.914 -0.620 0.000 3.431 12 V HA 0.188 4.308 4.120 -0.001 0.000 0.253 12 V C 0.531 176.373 176.094 -0.420 0.000 1.184 12 V CA -0.035 61.883 62.300 -0.636 0.000 1.104 12 V CB 0.005 31.184 31.823 -1.073 0.000 0.799 12 V HN -0.027 nan 8.190 nan 0.000 0.462 13 L N 1.718 122.698 121.223 -0.404 0.000 2.282 13 L HA 0.686 5.026 4.340 -0.001 0.000 0.288 13 L C 0.400 177.164 176.870 -0.175 0.000 1.033 13 L CA 0.065 54.776 54.840 -0.216 0.000 0.807 13 L CB 1.542 43.459 42.059 -0.237 0.000 1.209 13 L HN 0.282 nan 8.230 nan 0.000 0.423 14 S N 2.741 118.431 115.700 -0.017 0.000 2.596 14 S HA 0.114 4.583 4.470 -0.001 0.000 0.260 14 S C 0.726 175.363 174.600 0.062 0.000 1.336 14 S CA 0.224 58.444 58.200 0.033 0.000 0.993 14 S CB 0.373 63.611 63.200 0.065 0.000 0.923 14 S HN 0.802 nan 8.310 nan 0.000 0.567 15 H N 0.098 119.290 119.070 0.203 0.000 2.551 15 H HA 0.292 4.847 4.556 -0.001 0.000 0.271 15 H C 0.184 175.691 175.328 0.299 0.000 0.984 15 H CA 0.052 56.285 56.048 0.310 0.000 1.164 15 H CB 0.155 30.006 29.762 0.148 0.000 1.437 15 H HN 0.609 nan 8.280 nan 0.000 0.550 16 E N 0.343 120.631 120.200 0.147 0.000 2.191 16 E HA 0.509 4.858 4.350 -0.001 0.000 0.274 16 E C 0.479 176.710 176.600 -0.616 0.000 0.948 16 E CA -0.417 55.872 56.400 -0.184 0.000 0.802 16 E CB 2.475 32.109 29.700 -0.109 0.000 1.137 16 E HN 0.251 nan 8.360 nan 0.000 0.397 17 G N 2.246 110.207 108.800 -1.398 0.000 2.601 17 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.224 17 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.224 17 G C 0.007 174.524 174.900 -0.638 0.000 1.171 17 G CA -0.485 44.127 45.100 -0.813 0.000 1.009 17 G HN 0.883 nan 8.290 nan 0.000 0.589 18 G N -0.172 108.439 108.800 -0.316 0.000 2.391 18 G HA2 0.612 4.571 3.960 -0.001 0.000 0.305 18 G HA3 0.612 4.571 3.960 -0.001 0.000 0.305 18 G C 0.139 174.945 174.900 -0.157 0.000 1.072 18 G CA 0.727 45.711 45.100 -0.194 0.000 1.016 18 G HN 1.175 nan 8.290 nan 0.000 0.418 29 E N 1.590 121.812 120.200 0.036 0.000 2.606 29 E HA 0.231 4.580 4.350 -0.001 0.000 0.248 29 E C -0.363 176.215 176.600 -0.037 0.000 1.005 29 E CA 0.710 57.113 56.400 0.005 0.000 0.946 29 E CB 0.358 30.129 29.700 0.117 0.000 0.928 29 E HN 0.146 nan 8.360 nan 0.000 0.494 30 T N 4.644 119.084 114.554 -0.191 0.000 2.863 30 T HA 0.438 4.787 4.350 -0.001 0.000 0.285 30 T C -0.678 173.962 174.700 -0.100 0.000 1.009 30 T CA -0.874 61.151 62.100 -0.125 0.000 0.989 30 T CB 1.305 70.078 68.868 -0.159 0.000 1.004 30 T HN 0.348 nan 8.240 nan 0.000 0.455 31 N N 0.203 118.917 118.700 0.025 0.000 2.367 31 N HA 0.227 4.966 4.740 -0.001 0.000 0.278 31 N C -1.311 174.279 175.510 0.133 0.000 1.117 31 N CA -0.895 52.176 53.050 0.036 0.000 0.867 31 N CB 1.072 39.675 38.487 0.194 0.000 1.649 31 N HN 0.877 nan 8.380 nan 0.000 0.479 32 W N 2.163 123.504 121.300 0.068 0.000 4.551 32 W HA -0.190 4.469 4.660 -0.000 0.000 0.343 32 W C 1.379 178.008 176.519 0.184 0.000 1.269 32 W CA 0.861 58.274 57.345 0.114 0.000 0.799 32 W CB -1.661 27.867 29.460 0.114 0.000 2.352 32 W HN 0.981 nan 8.180 nan 0.000 1.462 33 G N -0.888 108.037 108.800 0.209 0.000 2.168 33 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.263 33 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.263 33 G C 0.097 175.093 174.900 0.160 0.000 0.977 33 G CA 0.151 45.355 45.100 0.173 0.000 0.659 33 G HN 0.454 nan 8.290 nan 0.000 0.533 34 I N 2.165 122.803 120.570 0.113 0.000 2.331 34 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 34 I C 1.227 177.355 176.117 0.018 0.000 0.998 34 I CA -0.201 61.102 61.300 0.005 0.000 1.267 34 I CB 1.491 39.414 38.000 -0.128 0.000 1.386 34 I HN 0.252 nan 8.210 nan 0.000 0.476 35 T N 1.595 116.163 114.554 0.023 0.000 2.849 35 T HA 0.184 4.534 4.350 -0.001 0.000 0.284 35 T C 1.002 175.723 174.700 0.035 0.000 1.004 35 T CA -0.651 61.464 62.100 0.025 0.000 1.021 35 T CB 1.492 70.380 68.868 0.035 0.000 1.013 35 T HN 0.657 nan 8.240 nan 0.000 0.527 36 K N 0.502 120.935 120.400 0.056 0.000 2.103 36 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 36 K C 2.942 179.583 176.600 0.070 0.000 1.048 36 K CA 1.557 57.896 56.287 0.087 0.000 0.930 36 K CB -0.510 32.048 32.500 0.097 0.000 0.716 36 K HN 0.690 nan 8.250 nan 0.000 0.444 37 R N 0.301 120.828 120.500 0.046 0.000 2.073 37 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 37 R C 2.296 178.601 176.300 0.007 0.000 1.134 37 R CA 2.193 58.312 56.100 0.031 0.000 0.952 37 R CB -1.819 28.500 30.300 0.030 0.000 0.850 37 R HN 0.338 nan 8.270 nan 0.000 0.433 38 T N 0.467 115.011 114.554 -0.017 0.000 2.684 38 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 38 T C 2.379 177.049 174.700 -0.049 0.000 1.036 38 T CA 1.795 63.846 62.100 -0.081 0.000 1.148 38 T CB -0.576 68.207 68.868 -0.142 0.000 0.863 38 T HN 0.707 nan 8.240 nan 0.000 0.436 39 A N 1.268 124.087 122.820 -0.002 0.000 1.865 39 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 39 A C 2.276 179.932 177.584 0.120 0.000 1.191 39 A CA 1.795 53.869 52.037 0.062 0.000 0.623 39 A CB -0.753 18.325 19.000 0.130 0.000 0.826 39 A HN 0.556 nan 8.150 nan 0.000 0.444 40 Q N -0.931 118.928 119.800 0.098 0.000 2.124 40 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 40 Q C 2.257 178.279 176.000 0.037 0.000 0.977 40 Q CA 1.224 57.070 55.803 0.072 0.000 0.850 40 Q CB -0.352 28.419 28.738 0.056 0.000 0.901 40 Q HN 0.689 nan 8.270 nan 0.000 0.429 41 A N 0.642 123.471 122.820 0.015 0.000 2.172 41 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 41 A C 0.883 178.462 177.584 -0.008 0.000 1.154 41 A CA 1.124 53.157 52.037 -0.005 0.000 0.701 41 A CB -0.116 18.867 19.000 -0.027 0.000 0.789 41 A HN 0.316 nan 8.150 nan 0.000 0.465 42 N N -1.697 117.007 118.700 0.007 0.000 2.282 42 N HA 0.377 5.116 4.740 -0.001 0.000 0.240 42 N C 0.742 176.281 175.510 0.049 0.000 1.182 42 N CA 0.664 53.721 53.050 0.012 0.000 0.874 42 N CB 0.940 39.422 38.487 -0.009 0.000 1.126 42 N HN 0.412 nan 8.380 nan 0.000 0.516 43 G N 0.456 109.287 108.800 0.053 0.000 2.179 43 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 43 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 43 G C -0.312 174.635 174.900 0.079 0.000 0.977 43 G CA -0.146 44.984 45.100 0.050 0.000 0.641 43 G HN 0.478 nan 8.290 nan 0.000 0.533 44 Y N 1.789 122.088 120.300 -0.001 0.000 2.556 44 Y HA 0.469 5.019 4.550 -0.001 0.000 0.352 44 Y C 0.900 176.809 175.900 0.016 0.000 1.006 44 Y CA 0.391 58.496 58.100 0.009 0.000 1.277 44 Y CB 0.431 38.898 38.460 0.012 0.000 1.136 44 Y HN 0.032 nan 8.280 nan 0.000 0.523 45 N N 2.682 121.176 118.700 -0.343 0.000 2.235 45 N HA 0.242 4.982 4.740 -0.001 0.000 0.231 45 N C 0.519 175.830 175.510 -0.331 0.000 1.177 45 N CA 0.218 53.130 53.050 -0.230 0.000 0.874 45 N CB 1.179 39.597 38.487 -0.115 0.000 1.097 45 N HN 0.834 nan 8.380 nan 0.000 0.518 46 G N -0.114 108.256 108.800 -0.717 0.000 2.532 46 G HA2 0.425 4.384 3.960 -0.001 0.000 0.291 46 G HA3 0.425 4.384 3.960 -0.001 0.000 0.291 46 G C 0.312 175.108 174.900 -0.172 0.000 1.349 46 G CA -0.175 44.641 45.100 -0.475 0.000 1.038 46 G HN 0.344 nan 8.290 nan 0.000 0.518 53 R N 0.228 120.300 120.500 -0.712 0.000 2.096 53 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 53 R C 1.722 177.666 176.300 -0.594 0.000 1.127 53 R CA 2.076 57.450 56.100 -1.211 0.000 0.968 53 R CB -0.295 29.441 30.300 -0.941 0.000 0.861 53 R HN 0.718 nan 8.270 nan 0.000 0.440 54 E N 0.281 120.294 120.200 -0.310 0.000 2.106 54 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 54 E C 1.975 178.501 176.600 -0.124 0.000 0.984 54 E CA 1.264 57.568 56.400 -0.160 0.000 0.806 54 E CB -0.032 29.621 29.700 -0.078 0.000 0.750 54 E HN 0.413 nan 8.360 nan 0.000 0.458 55 Q N -0.144 119.567 119.800 -0.148 0.000 2.084 55 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 55 Q C 2.204 178.104 176.000 -0.168 0.000 0.978 55 Q CA 1.373 57.112 55.803 -0.107 0.000 0.844 55 Q CB -0.216 28.479 28.738 -0.072 0.000 0.898 55 Q HN 0.312 nan 8.270 nan 0.000 0.426 56 A N 0.885 123.534 122.820 -0.285 0.000 1.902 56 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 56 A C 2.023 179.635 177.584 0.047 0.000 1.181 56 A CA 1.204 53.120 52.037 -0.202 0.000 0.623 56 A CB -0.631 18.196 19.000 -0.289 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.443 57 I N 0.664 121.268 120.570 0.057 0.000 2.226 57 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 57 I C 2.896 179.199 176.117 0.309 0.000 1.100 57 I CA 1.543 62.997 61.300 0.256 0.000 1.374 57 I CB -0.213 37.841 38.000 0.089 0.000 1.057 57 I HN 0.530 nan 8.210 nan 0.000 0.413 58 S N 1.123 116.906 115.700 0.139 0.000 2.382 58 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 58 S C 1.977 176.628 174.600 0.084 0.000 1.027 58 S CA 0.942 59.203 58.200 0.101 0.000 0.991 58 S CB -0.805 62.428 63.200 0.056 0.000 0.823 58 S HN 0.412 nan 8.310 nan 0.000 0.469 59 I N -0.023 120.574 120.570 0.045 0.000 2.179 59 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 59 I C 2.419 178.588 176.117 0.086 0.000 1.088 59 I CA 1.562 62.856 61.300 -0.011 0.000 1.357 59 I CB -0.558 37.350 38.000 -0.153 0.000 1.051 59 I HN 0.211 nan 8.210 nan 0.000 0.409 60 Y N 0.731 121.187 120.300 0.259 0.000 2.224 60 Y HA -0.213 4.336 4.550 -0.001 0.000 0.289 60 Y C 2.734 178.864 175.900 0.383 0.000 1.146 60 Y CA 1.305 59.675 58.100 0.450 0.000 1.182 60 Y CB -0.584 38.222 38.460 0.577 0.000 0.983 60 Y HN 0.067 nan 8.280 nan 0.000 0.524 61 R N 0.876 121.516 120.500 0.233 0.000 2.091 61 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 61 R C 1.835 178.105 176.300 -0.050 0.000 1.136 61 R CA 1.977 57.831 56.100 -0.409 0.000 0.959 61 R CB -0.063 29.901 30.300 -0.560 0.000 0.856 61 R HN 0.327 nan 8.270 nan 0.000 0.437 62 K N -0.586 119.840 120.400 0.043 0.000 2.067 62 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 62 K C 2.112 178.769 176.600 0.094 0.000 1.048 62 K CA 1.013 57.324 56.287 0.041 0.000 0.954 62 K CB -0.044 32.463 32.500 0.012 0.000 0.737 62 K HN 0.148 nan 8.250 nan 0.000 0.444 63 A N 0.595 123.510 122.820 0.158 0.000 1.968 63 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 63 A C 1.780 179.663 177.584 0.498 0.000 1.169 63 A CA 1.043 53.165 52.037 0.142 0.000 0.638 63 A CB -0.262 18.709 19.000 -0.048 0.000 0.812 63 A HN 0.312 nan 8.150 nan 0.000 0.446 64 F N -2.178 118.116 119.950 0.574 0.000 2.485 64 F HA 0.169 4.696 4.527 -0.001 0.000 0.274 64 F C 2.065 178.192 175.800 0.545 0.000 0.963 64 F CA 0.460 58.906 58.000 0.742 0.000 1.169 64 F CB -0.637 38.846 39.000 0.806 0.000 1.145 64 F HN 0.365 nan 8.300 nan 0.000 0.682 65 W N 1.835 123.255 121.300 0.200 0.000 2.354 65 W HA -0.191 4.467 4.660 -0.002 0.000 0.315 65 W C 1.943 178.363 176.519 -0.164 0.000 1.206 65 W CA 2.428 59.711 57.345 -0.102 0.000 1.290 65 W CB -0.232 29.134 29.460 -0.158 0.000 1.152 65 W HN 0.216 nan 8.180 nan 0.000 0.489 66 E N -0.324 119.897 120.200 0.034 0.000 2.051 66 E HA -0.215 4.134 4.350 -0.001 0.000 0.189 66 E C 2.194 178.703 176.600 -0.153 0.000 0.979 66 E CA 1.023 57.368 56.400 -0.091 0.000 0.803 66 E CB -0.456 29.220 29.700 -0.041 0.000 0.761 66 E HN 0.148 nan 8.360 nan 0.000 0.451 67 R N 0.161 120.575 120.500 -0.143 0.000 2.081 67 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 67 R C 1.163 177.165 176.300 -0.495 0.000 1.131 67 R CA 1.438 57.335 56.100 -0.339 0.000 0.960 67 R CB -0.073 29.959 30.300 -0.447 0.000 0.856 67 R HN 0.191 nan 8.270 nan 0.000 0.436 68 Y N 0.566 120.828 120.300 -0.064 0.000 2.468 68 Y HA 0.287 4.837 4.550 -0.000 0.000 0.268 68 Y C 0.030 175.792 175.900 -0.231 0.000 1.177 68 Y CA -0.324 57.733 58.100 -0.072 0.000 1.265 68 Y CB 0.571 39.122 38.460 0.152 0.000 1.103 68 Y HN -0.035 nan 8.280 nan 0.000 0.522 69 R N -0.588 119.769 120.500 -0.238 0.000 3.416 69 R HA -0.237 4.103 4.340 -0.001 0.000 0.263 69 R C 1.109 177.104 176.300 -0.509 0.000 1.053 69 R CA 0.649 56.535 56.100 -0.358 0.000 0.705 69 R CB -2.188 27.963 30.300 -0.248 0.000 1.124 69 R HN 0.463 nan 8.270 nan 0.000 0.444 70 A N 0.953 123.345 122.820 -0.713 0.000 2.067 70 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 70 A C 1.889 178.805 177.584 -1.113 0.000 1.158 70 A CA 1.418 52.989 52.037 -0.777 0.000 0.661 70 A CB -0.188 18.306 19.000 -0.843 0.000 0.801 70 A HN 0.575 nan 8.150 nan 0.000 0.452 71 D N -0.685 118.784 120.400 -1.551 0.000 2.263 71 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 71 D C 0.658 176.663 176.300 -0.492 0.000 0.971 71 D CA 0.642 53.965 54.000 -1.128 0.000 0.867 71 D CB -0.188 40.106 40.800 -0.843 0.000 0.929 71 D HN 0.341 nan 8.370 nan 0.000 0.492 75 E N 1.097 121.264 120.200 -0.055 0.000 2.070 75 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 75 E C 1.537 178.007 176.600 -0.216 0.000 1.004 75 E CA 1.779 58.084 56.400 -0.160 0.000 0.805 75 E CB -0.065 29.548 29.700 -0.145 0.000 0.744 75 E HN 0.544 nan 8.360 nan 0.000 0.451 76 A N 0.267 123.082 122.820 -0.010 0.000 1.972 76 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 76 A C 2.353 180.014 177.584 0.128 0.000 1.169 76 A CA 1.397 53.513 52.037 0.133 0.000 0.635 76 A CB -0.441 18.632 19.000 0.122 0.000 0.810 76 A HN 0.233 nan 8.150 nan 0.000 0.446 77 V N -0.373 119.572 119.914 0.052 0.000 2.379 77 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 77 V C 3.037 179.209 176.094 0.131 0.000 1.044 77 V CA 1.726 64.039 62.300 0.022 0.000 1.036 77 V CB -1.149 30.626 31.823 -0.081 0.000 0.664 77 V HN 0.600 nan 8.190 nan 0.000 0.453 78 A N -0.087 122.833 122.820 0.166 0.000 1.902 78 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 78 A C 2.027 180.033 177.584 0.703 0.000 1.181 78 A CA 1.810 54.107 52.037 0.433 0.000 0.623 78 A CB -0.719 18.453 19.000 0.287 0.000 0.818 78 A HN 0.431 nan 8.150 nan 0.000 0.443 79 F N 0.368 120.626 119.950 0.513 0.000 2.065 79 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 79 F C 2.777 178.729 175.800 0.254 0.000 1.112 79 F CA 1.702 59.846 58.000 0.241 0.000 1.212 79 F CB -0.982 38.031 39.000 0.022 0.000 0.975 79 F HN 0.338 nan 8.300 nan 0.000 0.476 80 Q N -1.442 118.617 119.800 0.431 0.000 2.172 80 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 80 Q C 2.225 178.524 176.000 0.498 0.000 0.964 80 Q CA 1.213 57.247 55.803 0.386 0.000 0.855 80 Q CB -0.551 28.404 28.738 0.362 0.000 0.918 80 Q HN 0.412 nan 8.270 nan 0.000 0.444 81 F N 0.835 120.925 119.950 0.234 0.000 2.171 81 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 81 F C 1.828 177.832 175.800 0.341 0.000 1.090 81 F CA 0.877 59.005 58.000 0.213 0.000 1.293 81 F CB -0.424 38.607 39.000 0.052 0.000 1.013 81 F HN 0.002 nan 8.300 nan 0.000 0.486 82 F N 1.188 121.155 119.950 0.028 0.000 2.102 82 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 82 F C 2.328 177.926 175.800 -0.337 0.000 1.105 82 F CA 2.189 59.870 58.000 -0.533 0.000 1.239 82 F CB -0.867 37.873 39.000 -0.434 0.000 0.991 82 F HN 0.083 nan 8.300 nan 0.000 0.474 83 D N 0.122 120.555 120.400 0.055 0.000 2.104 83 D HA -0.229 4.410 4.640 -0.001 0.000 0.194 83 D C 2.241 178.462 176.300 -0.130 0.000 0.994 83 D CA 1.704 55.682 54.000 -0.036 0.000 0.830 83 D CB -0.377 40.462 40.800 0.065 0.000 0.959 83 D HN 0.324 nan 8.370 nan 0.000 0.452 84 A N -0.426 122.416 122.820 0.037 0.000 1.902 84 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 84 A C 2.628 180.157 177.584 -0.092 0.000 1.181 84 A CA 1.562 53.669 52.037 0.116 0.000 0.623 84 A CB -1.085 18.195 19.000 0.467 0.000 0.818 84 A HN 0.514 nan 8.150 nan 0.000 0.443 85 C N -1.263 117.819 119.300 -0.364 0.000 2.413 85 C HA -0.105 4.355 4.460 -0.001 0.000 0.276 85 C C 2.752 177.418 174.990 -0.539 0.000 1.236 85 C CA 1.243 59.865 59.018 -0.659 0.000 1.735 85 C CB -1.297 25.652 27.740 -1.318 0.000 2.031 85 C HN 0.470 nan 8.230 nan 0.000 0.474 86 V N 1.446 121.003 119.914 -0.594 0.000 2.407 86 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 86 V C 2.259 178.234 176.094 -0.197 0.000 1.055 86 V CA 2.418 64.504 62.300 -0.356 0.000 1.049 86 V CB -0.782 30.785 31.823 -0.425 0.000 0.662 86 V HN 0.583 nan 8.190 nan 0.000 0.455 87 N N -0.061 118.485 118.700 -0.256 0.000 2.220 87 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 87 N C 1.712 177.068 175.510 -0.257 0.000 1.023 87 N CA 1.649 54.529 53.050 -0.283 0.000 0.856 87 N CB -0.150 38.078 38.487 -0.431 0.000 0.997 87 N HN 0.681 nan 8.380 nan 0.000 0.429 88 H N -1.740 117.365 119.070 0.058 0.000 2.648 88 H HA 0.474 5.030 4.556 -0.001 0.000 0.265 88 H C 0.330 175.697 175.328 0.065 0.000 0.961 88 H CA 0.155 56.254 56.048 0.086 0.000 1.185 88 H CB 0.739 30.487 29.762 -0.023 0.000 1.449 88 H HN 0.303 nan 8.280 nan 0.000 0.523 89 G N -0.383 108.493 108.800 0.126 0.000 2.784 89 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 89 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 89 G C -0.282 174.724 174.900 0.177 0.000 1.156 89 G CA -0.579 44.635 45.100 0.190 0.000 0.757 89 G HN 0.291 nan 8.290 nan 0.000 0.642 90 Y N 1.454 121.773 120.300 0.032 0.000 2.145 90 Y HA -0.018 4.532 4.550 -0.001 0.000 0.286 90 Y C 3.061 178.954 175.900 -0.012 0.000 1.145 90 Y CA 1.899 59.989 58.100 -0.018 0.000 1.148 90 Y CB -0.122 38.409 38.460 0.119 0.000 0.981 90 Y HN 0.774 nan 8.280 nan 0.000 0.507 91 G N -0.132 108.828 108.800 0.267 0.000 2.440 91 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 91 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 91 G C 1.252 176.215 174.900 0.105 0.000 1.154 91 G CA 1.403 46.623 45.100 0.200 0.000 0.767 91 G HN 0.459 nan 8.290 nan 0.000 0.552 92 N N 0.755 119.485 118.700 0.051 0.000 2.084 92 N HA -0.007 4.732 4.740 -0.001 0.000 0.190 92 N C 2.571 178.006 175.510 -0.125 0.000 1.030 92 N CA 0.949 53.923 53.050 -0.127 0.000 0.849 92 N CB -0.175 38.137 38.487 -0.292 0.000 1.012 92 N HN 0.348 nan 8.380 nan 0.000 0.423 93 A N 1.138 123.964 122.820 0.011 0.000 1.902 93 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 93 A C 2.314 180.127 177.584 0.381 0.000 1.181 93 A CA 1.702 53.870 52.037 0.219 0.000 0.623 93 A CB -0.921 18.194 19.000 0.193 0.000 0.818 93 A HN 0.349 nan 8.150 nan 0.000 0.443 94 A N -0.127 122.851 122.820 0.262 0.000 1.902 94 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 94 A C 1.700 179.327 177.584 0.071 0.000 1.181 94 A CA 1.016 53.129 52.037 0.126 0.000 0.623 94 A CB -0.303 18.714 19.000 0.027 0.000 0.818 94 A HN 0.594 nan 8.150 nan 0.000 0.443 98 Q N 0.109 119.896 119.800 -0.021 0.000 2.050 98 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 98 Q C 1.878 177.889 176.000 0.018 0.000 0.980 98 Q CA 2.189 57.981 55.803 -0.019 0.000 0.840 98 Q CB -0.084 28.650 28.738 -0.007 0.000 0.898 98 Q HN 0.439 nan 8.270 nan 0.000 0.424 99 R N 0.354 120.883 120.500 0.049 0.000 2.091 99 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 99 R C 2.302 178.639 176.300 0.061 0.000 1.136 99 R CA 1.254 57.386 56.100 0.054 0.000 0.959 99 R CB -0.465 29.873 30.300 0.063 0.000 0.856 99 R HN 0.221 nan 8.270 nan 0.000 0.437 100 A N 1.208 124.087 122.820 0.097 0.000 1.933 100 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 100 A C 2.220 179.836 177.584 0.052 0.000 1.175 100 A CA 1.676 53.778 52.037 0.108 0.000 0.628 100 A CB -0.419 18.713 19.000 0.221 0.000 0.814 100 A HN 0.400 nan 8.150 nan 0.000 0.444 101 A N -1.708 121.122 122.820 0.017 0.000 2.238 101 A HA 0.410 4.729 4.320 -0.001 0.000 0.208 101 A C 1.715 179.296 177.584 -0.006 0.000 1.177 101 A CA 1.144 53.172 52.037 -0.015 0.000 0.804 101 A CB -1.004 17.961 19.000 -0.059 0.000 0.823 101 A HN 1.921 nan 8.150 nan 0.000 0.482 102 G N -0.850 107.955 108.800 0.008 0.000 2.198 102 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.257 102 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.257 102 G C 0.223 175.124 174.900 0.002 0.000 1.042 102 G CA 0.687 45.792 45.100 0.009 0.000 0.791 102 G HN 1.797 nan 8.290 nan 0.000 0.502 103 V N -3.802 116.111 119.914 -0.001 0.000 2.960 103 V HA 0.938 5.058 4.120 -0.001 0.000 0.315 103 V C -2.153 173.944 176.094 0.005 0.000 1.087 103 V CA -3.012 59.285 62.300 -0.004 0.000 0.982 103 V CB 1.871 33.684 31.823 -0.017 0.000 1.039 103 V HN 0.029 nan 8.190 nan 0.000 0.437 104 P HA 0.141 nan 4.420 nan 0.000 0.264 104 P C -0.824 176.488 177.300 0.019 0.000 1.183 104 P CA 0.328 63.437 63.100 0.014 0.000 0.763 104 P CB 0.140 31.848 31.700 0.012 0.000 0.807 105 D N 1.793 122.210 120.400 0.029 0.000 2.741 105 D HA -0.004 4.635 4.640 -0.001 0.000 0.233 105 D C -0.000 176.328 176.300 0.048 0.000 1.160 105 D CA -0.345 53.678 54.000 0.038 0.000 1.003 105 D CB -0.366 40.461 40.800 0.045 0.000 1.064 105 D HN 0.294 nan 8.370 nan 0.000 0.503 106 D N -0.275 120.152 120.400 0.045 0.000 2.328 106 D HA 0.102 4.742 4.640 -0.001 0.000 0.221 106 D C 1.634 177.980 176.300 0.076 0.000 1.072 106 D CA 0.083 54.113 54.000 0.051 0.000 0.850 106 D CB -0.183 40.638 40.800 0.036 0.000 0.922 106 D HN 0.411 nan 8.370 nan 0.000 0.516 107 G N -0.489 108.370 108.800 0.099 0.000 2.168 107 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.263 107 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.263 107 G C 0.046 175.074 174.900 0.212 0.000 0.977 107 G CA 0.416 45.618 45.100 0.169 0.000 0.659 107 G HN 0.419 nan 8.290 nan 0.000 0.533 108 V N 1.932 121.919 119.914 0.122 0.000 2.334 108 V HA 0.446 4.566 4.120 -0.001 0.000 0.281 108 V C 0.740 176.868 176.094 0.056 0.000 1.016 108 V CA -0.731 61.617 62.300 0.079 0.000 0.832 108 V CB 1.593 33.430 31.823 0.023 0.000 0.999 108 V HN 0.287 nan 8.190 nan 0.000 0.439 109 I N 5.461 126.076 120.570 0.076 0.000 2.278 109 I HA 0.320 4.489 4.170 -0.001 0.000 0.300 109 I C 1.163 177.251 176.117 -0.047 0.000 1.174 109 I CA 0.428 61.733 61.300 0.009 0.000 1.347 109 I CB 0.180 38.197 38.000 0.027 0.000 1.473 109 I HN 0.731 nan 8.210 nan 0.000 0.595 110 G N 3.007 111.778 108.800 -0.048 0.000 2.736 110 G HA2 0.502 4.461 3.960 -0.001 0.000 0.229 110 G HA3 0.502 4.461 3.960 -0.001 0.000 0.229 110 G C 0.946 175.807 174.900 -0.066 0.000 1.380 110 G CA 0.193 45.258 45.100 -0.059 0.000 1.040 110 G HN 0.508 nan 8.290 nan 0.000 0.568 111 A N -1.324 121.461 122.820 -0.058 0.000 1.902 111 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 111 A C 2.527 180.078 177.584 -0.054 0.000 1.181 111 A CA 2.052 54.054 52.037 -0.058 0.000 0.623 111 A CB -0.804 18.167 19.000 -0.049 0.000 0.818 111 A HN 0.484 nan 8.150 nan 0.000 0.443 112 V N -0.141 119.747 119.914 -0.044 0.000 2.287 112 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 112 V C 2.829 178.895 176.094 -0.048 0.000 1.053 112 V CA 2.424 64.700 62.300 -0.039 0.000 1.027 112 V CB -0.871 30.934 31.823 -0.029 0.000 0.646 112 V HN 0.567 nan 8.190 nan 0.000 0.447 113 S N -0.101 115.567 115.700 -0.054 0.000 2.359 113 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 113 S C 1.894 176.436 174.600 -0.096 0.000 1.035 113 S CA 1.608 59.764 58.200 -0.072 0.000 1.018 113 S CB -0.382 62.773 63.200 -0.075 0.000 0.876 113 S HN 0.459 nan 8.310 nan 0.000 0.448 114 L N 1.310 122.473 121.223 -0.099 0.000 2.083 114 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 114 L C 2.536 179.352 176.870 -0.090 0.000 1.083 114 L CA 1.233 56.006 54.840 -0.112 0.000 0.752 114 L CB -0.448 41.542 42.059 -0.116 0.000 0.899 114 L HN 0.297 nan 8.230 nan 0.000 0.433 115 K N 0.615 120.973 120.400 -0.071 0.000 2.032 115 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 115 K C 2.126 178.694 176.600 -0.053 0.000 1.048 115 K CA 1.554 57.808 56.287 -0.056 0.000 0.927 115 K CB -0.112 32.362 32.500 -0.044 0.000 0.712 115 K HN 0.260 nan 8.250 nan 0.000 0.441 116 A N 1.163 123.951 122.820 -0.054 0.000 1.930 116 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 116 A C 2.094 179.642 177.584 -0.059 0.000 1.175 116 A CA 1.342 53.350 52.037 -0.048 0.000 0.627 116 A CB -0.495 18.479 19.000 -0.043 0.000 0.815 116 A HN 0.365 nan 8.150 nan 0.000 0.443 117 I N -0.258 120.260 120.570 -0.086 0.000 2.226 117 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 117 I C 1.972 178.038 176.117 -0.085 0.000 1.100 117 I CA 1.691 62.926 61.300 -0.108 0.000 1.374 117 I CB -0.342 37.559 38.000 -0.165 0.000 1.057 117 I HN 0.363 nan 8.210 nan 0.000 0.413 118 N N -0.574 118.080 118.700 -0.077 0.000 2.415 118 N HA -0.040 4.700 4.740 -0.001 0.000 0.176 118 N C 1.740 177.225 175.510 -0.041 0.000 1.042 118 N CA 0.518 53.532 53.050 -0.061 0.000 0.902 118 N CB 0.240 38.688 38.487 -0.065 0.000 0.986 118 N HN 0.068 nan 8.380 nan 0.000 0.447 119 S N 0.067 115.744 115.700 -0.038 0.000 2.458 119 S HA 0.156 4.626 4.470 -0.001 0.000 0.223 119 S C 0.488 175.077 174.600 -0.018 0.000 1.019 119 S CA 0.098 58.283 58.200 -0.026 0.000 0.937 119 S CB 0.202 63.387 63.200 -0.025 0.000 0.788 119 S HN 0.151 nan 8.310 nan 0.000 0.511 120 L N 2.789 124.001 121.223 -0.020 0.000 2.461 120 L HA 0.250 4.589 4.340 -0.001 0.000 0.272 120 L C -2.349 174.519 176.870 -0.004 0.000 1.197 120 L CA -1.539 53.295 54.840 -0.010 0.000 0.836 120 L CB -0.728 41.326 42.059 -0.009 0.000 1.105 120 L HN -0.003 nan 8.230 nan 0.000 0.477 121 P HA 0.001 nan 4.420 nan 0.000 0.262 121 P C 0.736 178.046 177.300 0.017 0.000 1.199 121 P CA 0.159 63.266 63.100 0.011 0.000 0.763 121 P CB 0.466 32.175 31.700 0.014 0.000 0.790 122 E N 3.181 123.393 120.200 0.019 0.000 2.097 122 E HA -0.309 4.040 4.350 -0.001 0.000 0.196 122 E C 1.155 177.784 176.600 0.048 0.000 1.000 122 E CA 1.422 57.838 56.400 0.027 0.000 0.804 122 E CB -0.008 29.712 29.700 0.033 0.000 0.740 122 E HN 0.348 nan 8.360 nan 0.000 0.454 123 N N 0.940 119.674 118.700 0.056 0.000 2.244 123 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 123 N C 1.271 176.820 175.510 0.065 0.000 1.016 123 N CA 1.117 54.211 53.050 0.072 0.000 0.866 123 N CB -0.306 38.219 38.487 0.063 0.000 0.980 123 N HN 0.224 nan 8.380 nan 0.000 0.430 124 D N 0.530 120.959 120.400 0.048 0.000 2.097 124 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 124 D C 2.032 178.367 176.300 0.058 0.000 0.989 124 D CA 0.440 54.468 54.000 0.046 0.000 0.827 124 D CB -0.370 40.450 40.800 0.032 0.000 0.966 124 D HN 0.122 nan 8.370 nan 0.000 0.456 125 L N 0.691 121.944 121.223 0.049 0.000 2.012 125 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 125 L C 2.224 179.160 176.870 0.110 0.000 1.073 125 L CA 1.444 56.316 54.840 0.054 0.000 0.748 125 L CB -0.550 41.513 42.059 0.006 0.000 0.891 125 L HN 0.025 nan 8.230 nan 0.000 0.431 126 L N -1.453 119.837 121.223 0.113 0.000 2.083 126 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 126 L C 2.513 179.492 176.870 0.182 0.000 1.083 126 L CA 1.158 56.103 54.840 0.176 0.000 0.752 126 L CB -0.569 41.580 42.059 0.150 0.000 0.899 126 L HN 0.315 nan 8.230 nan 0.000 0.433 127 L N -0.542 120.756 121.223 0.125 0.000 1.989 127 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 127 L C 2.871 179.802 176.870 0.103 0.000 1.071 127 L CA 1.508 56.407 54.840 0.098 0.000 0.749 127 L CB -0.476 41.626 42.059 0.071 0.000 0.890 127 L HN 0.203 nan 8.230 nan 0.000 0.431 128 R N -1.164 119.405 120.500 0.114 0.000 2.092 128 R HA -0.171 4.169 4.340 -0.001 0.000 0.231 128 R C 2.268 178.662 176.300 0.156 0.000 1.119 128 R CA 1.403 57.570 56.100 0.111 0.000 0.970 128 R CB -0.488 29.872 30.300 0.099 0.000 0.864 128 R HN 0.170 nan 8.270 nan 0.000 0.440 129 F N 2.479 122.453 119.950 0.039 0.000 2.102 129 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 129 F C 1.890 177.730 175.800 0.067 0.000 1.105 129 F CA 1.426 59.456 58.000 0.049 0.000 1.239 129 F CB -0.376 38.657 39.000 0.054 0.000 0.991 129 F HN -0.038 nan 8.300 nan 0.000 0.474 130 N N 0.551 119.254 118.700 0.005 0.000 2.166 130 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 130 N C 1.999 177.474 175.510 -0.058 0.000 1.019 130 N CA 1.365 54.357 53.050 -0.097 0.000 0.856 130 N CB -0.546 37.935 38.487 -0.009 0.000 0.993 130 N HN 0.404 nan 8.380 nan 0.000 0.426 131 A N 1.762 124.584 122.820 0.003 0.000 1.933 131 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 131 A C 2.085 179.684 177.584 0.026 0.000 1.175 131 A CA 1.168 53.222 52.037 0.030 0.000 0.628 131 A CB -0.232 18.795 19.000 0.046 0.000 0.814 131 A HN 0.173 nan 8.150 nan 0.000 0.444 132 E N -0.017 120.176 120.200 -0.011 0.000 2.072 132 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 132 E C 2.244 178.824 176.600 -0.034 0.000 0.985 132 E CA 0.903 57.296 56.400 -0.012 0.000 0.801 132 E CB -0.345 29.346 29.700 -0.015 0.000 0.750 132 E HN 0.604 nan 8.360 nan 0.000 0.452 133 R N 0.345 120.751 120.500 -0.156 0.000 2.073 133 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 133 R C 2.524 178.988 176.300 0.275 0.000 1.134 133 R CA 0.920 56.991 56.100 -0.048 0.000 0.952 133 R CB -0.505 29.747 30.300 -0.080 0.000 0.850 133 R HN 0.080 nan 8.270 nan 0.000 0.433 134 L N 0.713 122.093 121.223 0.261 0.000 2.017 134 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 134 L C 2.177 179.188 176.870 0.236 0.000 1.073 134 L CA 1.537 56.585 54.840 0.347 0.000 0.745 134 L CB -0.273 41.915 42.059 0.215 0.000 0.894 134 L HN -0.075 nan 8.230 nan 0.000 0.432 135 V N -0.830 119.176 119.914 0.153 0.000 2.427 135 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 135 V C 2.241 178.392 176.094 0.095 0.000 1.051 135 V CA 1.968 64.330 62.300 0.104 0.000 1.048 135 V CB -0.843 31.029 31.823 0.081 0.000 0.666 135 V HN 0.516 nan 8.190 nan 0.000 0.456 136 F N 0.108 120.044 119.950 -0.024 0.000 2.075 136 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 136 F C 2.334 178.077 175.800 -0.095 0.000 1.113 136 F CA 2.149 60.105 58.000 -0.075 0.000 1.218 136 F CB -0.478 38.438 39.000 -0.140 0.000 0.984 136 F HN 0.207 nan 8.300 nan 0.000 0.472 137 Y N 1.047 121.307 120.300 -0.067 0.000 2.263 137 Y HA -0.140 4.409 4.550 -0.001 0.000 0.292 137 Y C 2.720 178.428 175.900 -0.320 0.000 1.130 137 Y CA 2.051 59.967 58.100 -0.307 0.000 1.179 137 Y CB -0.766 37.323 38.460 -0.619 0.000 0.998 137 Y HN 0.206 nan 8.280 nan 0.000 0.532 138 T N -1.825 112.683 114.554 -0.076 0.000 3.085 138 T HA -0.107 4.243 4.350 -0.001 0.000 0.263 138 T C 1.339 175.936 174.700 -0.172 0.000 1.127 138 T CA 1.034 63.076 62.100 -0.097 0.000 1.103 138 T CB -0.406 68.494 68.868 0.053 0.000 0.921 138 T HN 0.559 nan 8.240 nan 0.000 0.510 139 K N 0.468 120.735 120.400 -0.221 0.000 2.372 139 K HA 0.373 4.692 4.320 -0.001 0.000 0.200 139 K C 0.611 177.025 176.600 -0.310 0.000 1.022 139 K CA -0.425 55.727 56.287 -0.225 0.000 1.125 139 K CB -0.057 32.341 32.500 -0.169 0.000 0.855 139 K HN 0.294 nan 8.250 nan 0.000 0.524 150 W N 2.007 123.283 121.300 -0.040 0.000 2.355 150 W HA -0.019 4.640 4.660 -0.001 0.000 0.309 150 W C 2.306 178.758 176.519 -0.111 0.000 1.206 150 W CA 2.677 59.949 57.345 -0.123 0.000 1.284 150 W CB -0.111 29.206 29.460 -0.238 0.000 1.145 150 W HN 0.041 nan 8.180 nan 0.000 0.502 151 V N 1.072 121.198 119.914 0.354 0.000 2.287 151 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 151 V C 2.464 178.542 176.094 -0.026 0.000 1.053 151 V CA 2.372 64.803 62.300 0.219 0.000 1.027 151 V CB -1.124 30.862 31.823 0.272 0.000 0.646 151 V HN 0.221 nan 8.190 nan 0.000 0.447 152 R N -0.210 120.289 120.500 -0.002 0.000 2.117 152 R HA -0.194 4.145 4.340 -0.001 0.000 0.243 152 R C 2.550 178.782 176.300 -0.114 0.000 1.143 152 R CA 1.785 57.861 56.100 -0.039 0.000 0.968 152 R CB -0.160 30.133 30.300 -0.011 0.000 0.863 152 R HN 0.459 nan 8.270 nan 0.000 0.444 153 R N -0.648 119.733 120.500 -0.199 0.000 2.073 153 R HA -0.050 4.289 4.340 -0.001 0.000 0.229 153 R C 2.285 178.391 176.300 -0.323 0.000 1.120 153 R CA 1.313 57.259 56.100 -0.257 0.000 0.967 153 R CB -0.180 29.938 30.300 -0.304 0.000 0.862 153 R HN 0.096 nan 8.270 nan 0.000 0.436 154 V N 1.095 120.705 119.914 -0.506 0.000 2.358 154 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 154 V C 2.418 178.385 176.094 -0.212 0.000 1.047 154 V CA 1.885 63.912 62.300 -0.455 0.000 1.035 154 V CB -0.599 30.800 31.823 -0.707 0.000 0.658 154 V HN 0.401 nan 8.190 nan 0.000 0.452 155 A N -0.861 121.867 122.820 -0.153 0.000 1.917 155 A HA -0.332 3.987 4.320 -0.001 0.000 0.219 155 A C 2.151 179.709 177.584 -0.045 0.000 1.182 155 A CA 2.176 54.174 52.037 -0.065 0.000 0.633 155 A CB -0.499 18.480 19.000 -0.034 0.000 0.819 155 A HN 0.634 nan 8.150 nan 0.000 0.448 156 Q N -0.659 119.105 119.800 -0.060 0.000 2.167 156 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 156 Q C 1.753 177.755 176.000 0.002 0.000 0.970 156 Q CA 1.177 56.965 55.803 -0.026 0.000 0.855 156 Q CB -0.173 28.541 28.738 -0.040 0.000 0.911 156 Q HN 0.638 nan 8.270 nan 0.000 0.438 157 N N 0.666 119.346 118.700 -0.033 0.000 2.120 157 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 157 N C 1.762 177.304 175.510 0.054 0.000 1.024 157 N CA 1.035 54.087 53.050 0.003 0.000 0.852 157 N CB -0.202 38.266 38.487 -0.032 0.000 1.003 157 N HN 0.230 nan 8.380 nan 0.000 0.424 158 L N 0.476 121.713 121.223 0.023 0.000 2.056 158 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 158 L C 2.145 179.045 176.870 0.049 0.000 1.078 158 L CA 0.754 55.617 54.840 0.039 0.000 0.749 158 L CB -0.376 41.695 42.059 0.019 0.000 0.901 158 L HN 0.085 nan 8.230 nan 0.000 0.433 159 I N -0.941 119.654 120.570 0.042 0.000 2.179 159 I HA -0.350 3.820 4.170 -0.001 0.000 0.242 159 I C 2.768 178.916 176.117 0.052 0.000 1.088 159 I CA 1.385 62.706 61.300 0.036 0.000 1.357 159 I CB -0.606 37.409 38.000 0.025 0.000 1.051 159 I HN 0.362 nan 8.210 nan 0.000 0.409 160 H N 1.484 120.555 119.070 0.001 0.000 2.387 160 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 160 H C 2.063 177.402 175.328 0.018 0.000 1.090 160 H CA 1.787 57.840 56.048 0.008 0.000 1.332 160 H CB 0.215 29.982 29.762 0.008 0.000 1.386 160 H HN 0.342 nan 8.280 nan 0.000 0.516 161 A N -0.385 122.554 122.820 0.198 0.000 2.206 161 A HA 0.032 4.351 4.320 -0.001 0.000 0.211 161 A C 2.248 179.863 177.584 0.051 0.000 1.158 161 A CA 0.850 52.975 52.037 0.147 0.000 0.761 161 A CB -0.130 18.957 19.000 0.144 0.000 0.801 161 A HN 0.358 nan 8.150 nan 0.000 0.473 162 S N -0.188 115.523 115.700 0.019 0.000 2.556 162 S HA 0.432 4.901 4.470 -0.001 0.000 0.216 162 S C 0.908 175.489 174.600 -0.032 0.000 0.970 162 S CA 0.185 58.385 58.200 -0.001 0.000 0.912 162 S CB -0.114 63.090 63.200 0.006 0.000 0.790 162 S HN 0.694 nan 8.310 nan 0.000 0.504 163 A N 2.162 124.933 122.820 -0.080 0.000 2.511 163 A HA 0.468 4.788 4.320 -0.001 0.000 0.242 163 A C 0.508 178.052 177.584 -0.066 0.000 1.069 163 A CA 0.268 52.241 52.037 -0.106 0.000 0.763 163 A CB -0.396 18.477 19.000 -0.213 0.000 1.001 163 A HN 0.489 nan 8.150 nan 0.000 0.498 164 D N 0.000 120.371 120.400 -0.049 0.000 6.856 164 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 164 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 164 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683