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 1fg9_1_E DATA FIRST_RESID 13 DATA SEQUENCE PTPTNVTIES YNMNPIVYWE YQIMPQVPVF TVEVKNYGVK NSEWIDAcIN DATA SEQUENCE ISHHYcNISD HVGDPSNSLW VRVKARVGQK ESAXXXSEEF AVcRDGKIGP DATA SEQUENCE PKLDIRKEEK QIMIDIFHPS XXXXXXXXXX XXXPETTcYI RVYNVYVRMN DATA SEQUENCE GSEIQYKILT QKEDDcDEIQ cQLAIPVSSL NSQYcVSAEG VLHVWGVTTE DATA SEQUENCE KSKEVcITI 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.503 177.300 0.339 0.000 1.155 13 P CA 0.000 63.271 63.100 0.285 0.000 0.800 13 P CB 0.000 31.792 31.700 0.153 0.000 0.726 14 T N -0.599 114.113 114.554 0.264 0.000 2.888 14 T HA 0.715 5.064 4.350 -0.001 0.000 0.284 14 T C -2.853 171.910 174.700 0.106 0.000 1.017 14 T CA -1.693 60.464 62.100 0.095 0.000 1.022 14 T CB 1.525 70.411 68.868 0.031 0.000 1.013 14 T HN -0.144 nan 8.240 nan 0.000 0.465 15 P HA 0.316 nan 4.420 nan 0.000 0.269 15 P C -0.290 177.028 177.300 0.029 0.000 1.209 15 P CA -0.112 62.910 63.100 -0.131 0.000 0.776 15 P CB 0.552 31.995 31.700 -0.429 0.000 0.876 16 T N 1.272 115.898 114.554 0.121 0.000 2.907 16 T HA 0.365 4.715 4.350 -0.001 0.000 0.292 16 T C -0.398 174.371 174.700 0.114 0.000 1.043 16 T CA -0.588 61.577 62.100 0.108 0.000 1.003 16 T CB 0.071 69.013 68.868 0.122 0.000 1.084 16 T HN 0.413 nan 8.240 nan 0.000 0.483 17 N N 1.102 119.855 118.700 0.089 0.000 2.714 17 N HA -0.117 4.622 4.740 -0.001 0.000 0.253 17 N C -0.222 175.359 175.510 0.119 0.000 1.024 17 N CA 0.635 53.738 53.050 0.089 0.000 0.726 17 N CB -1.804 36.731 38.487 0.080 0.000 0.908 17 N HN 0.536 nan 8.380 nan 0.000 0.542 18 V N 0.040 120.023 119.914 0.115 0.000 2.740 18 V HA 0.290 4.409 4.120 -0.001 0.000 0.303 18 V C 1.126 177.287 176.094 0.111 0.000 1.054 18 V CA 0.454 62.841 62.300 0.145 0.000 1.106 18 V CB 1.469 33.342 31.823 0.083 0.000 0.957 18 V HN 0.424 nan 8.190 nan 0.000 0.486 19 T N 5.370 120.000 114.554 0.128 0.000 3.395 19 T HA 0.474 4.823 4.350 -0.001 0.000 0.330 19 T C -0.606 174.055 174.700 -0.065 0.000 1.076 19 T CA -0.342 61.783 62.100 0.042 0.000 1.070 19 T CB 0.825 69.742 68.868 0.081 0.000 1.119 19 T HN 0.391 nan 8.240 nan 0.000 0.462 20 I N 2.591 123.086 120.570 -0.125 0.000 2.566 20 I HA 0.584 4.753 4.170 -0.001 0.000 0.303 20 I C 0.313 176.256 176.117 -0.289 0.000 0.983 20 I CA -0.628 60.545 61.300 -0.211 0.000 1.235 20 I CB 1.367 39.278 38.000 -0.149 0.000 1.386 20 I HN 0.521 nan 8.210 nan 0.000 0.494 21 E N 2.662 122.653 120.200 -0.350 0.000 2.343 21 E HA 0.468 4.817 4.350 -0.001 0.000 0.278 21 E C -1.566 174.933 176.600 -0.169 0.000 0.910 21 E CA -0.571 55.668 56.400 -0.268 0.000 0.757 21 E CB 2.562 32.097 29.700 -0.275 0.000 1.218 21 E HN 0.500 nan 8.360 nan 0.000 0.435 22 S N 1.954 117.602 115.700 -0.087 0.000 2.549 22 S HA 0.624 5.094 4.470 -0.001 0.000 0.280 22 S C -2.030 172.624 174.600 0.090 0.000 1.109 22 S CA -0.487 57.712 58.200 -0.002 0.000 0.905 22 S CB 0.959 64.148 63.200 -0.020 0.000 1.081 22 S HN 0.531 nan 8.310 nan 0.000 0.477 23 Y N 3.553 123.858 120.300 0.008 0.000 2.433 23 Y HA 0.389 4.938 4.550 -0.001 0.000 0.337 23 Y C 0.189 176.107 175.900 0.031 0.000 1.026 23 Y CA -0.502 57.613 58.100 0.026 0.000 1.037 23 Y CB 1.118 39.592 38.460 0.024 0.000 1.245 23 Y HN 0.845 nan 8.280 nan 0.000 0.443 24 N N 6.088 124.458 118.700 -0.549 0.000 2.710 24 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 24 N C -0.697 174.783 175.510 -0.051 0.000 1.059 24 N CA 1.815 54.712 53.050 -0.256 0.000 0.720 24 N CB -0.774 37.674 38.487 -0.066 0.000 0.983 24 N HN 0.943 nan 8.380 nan 0.000 0.544 25 M N -2.068 117.505 119.600 -0.046 0.000 2.752 25 M HA -0.301 4.178 4.480 -0.001 0.000 0.186 25 M C -0.625 175.691 176.300 0.027 0.000 1.019 25 M CA 1.106 56.405 55.300 -0.002 0.000 0.653 25 M CB -1.802 30.796 32.600 -0.002 0.000 1.267 25 M HN 0.631 nan 8.290 nan 0.000 0.816 26 N N -0.255 118.468 118.700 0.039 0.000 3.429 26 N HA 0.552 5.292 4.740 -0.001 0.000 0.221 26 N C -3.382 172.156 175.510 0.048 0.000 1.195 26 N CA -1.150 51.929 53.050 0.049 0.000 0.938 26 N CB 1.524 40.050 38.487 0.064 0.000 1.609 26 N HN -0.020 nan 8.380 nan 0.000 0.704 27 P HA 0.534 nan 4.420 nan 0.000 0.293 27 P C -0.937 176.369 177.300 0.010 0.000 1.291 27 P CA -0.635 62.458 63.100 -0.012 0.000 0.867 27 P CB 1.669 33.348 31.700 -0.034 0.000 1.074 28 I N 2.173 122.698 120.570 -0.075 0.000 2.466 28 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 28 I C 0.179 176.165 176.117 -0.217 0.000 1.026 28 I CA -1.164 60.132 61.300 -0.007 0.000 1.078 28 I CB 1.933 40.022 38.000 0.148 0.000 1.249 28 I HN 0.053 nan 8.210 nan 0.000 0.429 29 V N 6.135 126.111 119.914 0.104 0.000 2.583 29 V HA 0.296 4.415 4.120 -0.001 0.000 0.287 29 V C -0.650 175.763 176.094 0.531 0.000 1.051 29 V CA -0.292 62.119 62.300 0.184 0.000 1.010 29 V CB 0.417 32.400 31.823 0.267 0.000 0.988 29 V HN 0.407 nan 8.190 nan 0.000 0.478 30 Y N 3.324 123.785 120.300 0.268 0.000 2.462 30 Y HA 0.733 5.283 4.550 -0.001 0.000 0.346 30 Y C -0.326 175.699 175.900 0.208 0.000 0.976 30 Y CA -2.066 56.108 58.100 0.124 0.000 1.044 30 Y CB 1.871 40.352 38.460 0.034 0.000 1.230 30 Y HN 0.925 nan 8.280 nan 0.000 0.455 31 W N 1.165 122.496 121.300 0.053 0.000 3.363 31 W HA 0.708 5.367 4.660 -0.001 0.000 0.306 31 W C -1.293 175.123 176.519 -0.172 0.000 1.253 31 W CA -0.846 56.431 57.345 -0.113 0.000 1.195 31 W CB 0.890 30.178 29.460 -0.286 0.000 1.366 31 W HN 0.253 nan 8.180 nan 0.000 0.551 32 E N 1.427 121.639 120.200 0.019 0.000 2.359 32 E HA 0.445 4.794 4.350 -0.001 0.000 0.255 32 E C -1.542 175.179 176.600 0.201 0.000 1.191 32 E CA -0.698 55.752 56.400 0.083 0.000 0.952 32 E CB 1.588 31.363 29.700 0.124 0.000 1.152 32 E HN 0.534 nan 8.360 nan 0.000 0.496 33 Y N 0.146 120.526 120.300 0.133 0.000 2.452 33 Y HA 0.027 4.576 4.550 -0.001 0.000 0.323 33 Y C -1.419 174.618 175.900 0.230 0.000 1.244 33 Y CA -1.157 57.065 58.100 0.204 0.000 1.158 33 Y CB 0.714 39.355 38.460 0.300 0.000 1.332 33 Y HN 0.374 nan 8.280 nan 0.000 0.456 34 Q N 4.726 124.398 119.800 -0.214 0.000 2.392 34 Q HA 0.485 4.825 4.340 -0.001 0.000 0.262 34 Q C 0.149 176.004 176.000 -0.241 0.000 1.003 34 Q CA -0.305 55.376 55.803 -0.203 0.000 0.888 34 Q CB 0.615 29.229 28.738 -0.206 0.000 1.260 34 Q HN 0.459 nan 8.270 nan 0.000 0.435 35 I N -0.014 120.499 120.570 -0.096 0.000 2.720 35 I HA 0.553 4.723 4.170 -0.001 0.000 0.287 35 I C 0.204 176.272 176.117 -0.082 0.000 1.090 35 I CA -0.728 60.536 61.300 -0.060 0.000 1.384 35 I CB -0.105 37.880 38.000 -0.024 0.000 1.420 35 I HN 1.014 nan 8.210 nan 0.000 0.575 36 M N 2.981 122.548 119.600 -0.054 0.000 2.755 36 M HA 0.356 4.835 4.480 -0.001 0.000 0.276 36 M C -2.492 173.796 176.300 -0.020 0.000 1.129 36 M CA -1.192 54.081 55.300 -0.044 0.000 0.832 36 M CB 1.478 34.040 32.600 -0.064 0.000 1.700 36 M HN 0.235 nan 8.290 nan 0.000 0.518 37 P HA -0.170 nan 4.420 nan 0.000 0.221 37 P C -0.060 177.238 177.300 -0.003 0.000 1.141 37 P CA 1.497 64.593 63.100 -0.008 0.000 0.794 37 P CB 0.127 31.822 31.700 -0.008 0.000 0.764 38 Q N 0.186 119.986 119.800 -0.001 0.000 2.274 38 Q HA 0.413 4.752 4.340 -0.001 0.000 0.260 38 Q C -1.274 174.735 176.000 0.015 0.000 0.974 38 Q CA -0.863 54.943 55.803 0.005 0.000 0.876 38 Q CB 1.713 30.455 28.738 0.006 0.000 1.297 38 Q HN -0.210 nan 8.270 nan 0.000 0.446 39 V N 7.320 127.239 119.914 0.009 0.000 2.385 39 V HA 0.533 4.653 4.120 -0.001 0.000 0.269 39 V C -2.090 173.988 176.094 -0.027 0.000 1.043 39 V CA -1.542 60.764 62.300 0.011 0.000 0.906 39 V CB 1.290 33.117 31.823 0.007 0.000 0.995 39 V HN 0.885 nan 8.190 nan 0.000 0.467 40 P HA 0.530 nan 4.420 nan 0.000 0.285 40 P C -0.909 176.092 177.300 -0.497 0.000 1.280 40 P CA -0.341 62.647 63.100 -0.187 0.000 0.862 40 P CB 2.121 33.800 31.700 -0.035 0.000 1.153 41 V N -2.051 117.531 119.914 -0.554 0.000 3.177 41 V HA 0.752 4.872 4.120 -0.001 0.000 0.319 41 V C -0.660 174.917 176.094 -0.862 0.000 1.125 41 V CA -0.731 61.210 62.300 -0.598 0.000 1.029 41 V CB 1.021 32.688 31.823 -0.259 0.000 1.119 41 V HN 0.351 nan 8.190 nan 0.000 0.452 42 F N -1.540 118.343 119.950 -0.112 0.000 2.613 42 F HA 0.768 5.294 4.527 -0.001 0.000 0.310 42 F C 0.019 175.652 175.800 -0.278 0.000 1.085 42 F CA -0.608 57.242 58.000 -0.251 0.000 0.945 42 F CB 2.428 41.243 39.000 -0.309 0.000 1.298 42 F HN 0.505 nan 8.300 nan 0.000 0.455 43 T N 1.780 116.248 114.554 -0.142 0.000 2.890 43 T HA 0.498 4.848 4.350 -0.001 0.000 0.295 43 T C -1.233 173.289 174.700 -0.297 0.000 0.993 43 T CA -0.507 61.483 62.100 -0.185 0.000 0.979 43 T CB 1.661 70.441 68.868 -0.147 0.000 0.967 43 T HN 0.371 nan 8.240 nan 0.000 0.441 44 V N 3.932 123.685 119.914 -0.268 0.000 2.394 44 V HA 0.429 4.549 4.120 -0.001 0.000 0.282 44 V C -0.220 175.782 176.094 -0.153 0.000 1.031 44 V CA -0.445 61.692 62.300 -0.270 0.000 0.881 44 V CB 1.515 33.206 31.823 -0.219 0.000 0.982 44 V HN 0.832 nan 8.190 nan 0.000 0.451 45 E N 3.806 123.909 120.200 -0.162 0.000 2.210 45 E HA 0.568 4.918 4.350 -0.001 0.000 0.266 45 E C -1.411 175.320 176.600 0.217 0.000 0.883 45 E CA -0.588 55.785 56.400 -0.045 0.000 0.761 45 E CB 2.550 32.169 29.700 -0.134 0.000 1.156 45 E HN 0.433 nan 8.360 nan 0.000 0.412 46 V N 3.122 123.150 119.914 0.190 0.000 2.483 46 V HA 0.389 4.509 4.120 -0.001 0.000 0.295 46 V C -0.224 175.981 176.094 0.185 0.000 1.035 46 V CA -0.698 61.750 62.300 0.246 0.000 0.896 46 V CB 1.557 33.384 31.823 0.008 0.000 0.986 46 V HN 0.553 nan 8.190 nan 0.000 0.447 47 K N 3.901 124.296 120.400 -0.007 0.000 2.463 47 K HA 0.517 4.836 4.320 -0.001 0.000 0.255 47 K C -1.102 175.485 176.600 -0.021 0.000 0.942 47 K CA -0.567 55.492 56.287 -0.380 0.000 0.814 47 K CB 1.167 32.815 32.500 -1.420 0.000 1.122 47 K HN 0.875 nan 8.250 nan 0.000 0.425 48 N N 3.178 121.896 118.700 0.030 0.000 2.392 48 N HA 0.117 4.856 4.740 -0.001 0.000 0.283 48 N C -0.948 174.675 175.510 0.189 0.000 1.003 48 N CA -0.652 52.492 53.050 0.156 0.000 0.892 48 N CB 0.534 39.083 38.487 0.103 0.000 1.193 48 N HN 0.423 nan 8.380 nan 0.000 0.487 49 Y N 2.225 122.683 120.300 0.264 0.000 3.073 49 Y HA 0.122 4.671 4.550 -0.001 0.000 0.343 49 Y C 1.522 177.471 175.900 0.082 0.000 1.274 49 Y CA 2.079 60.315 58.100 0.226 0.000 1.554 49 Y CB 0.017 38.621 38.460 0.240 0.000 1.250 49 Y HN 1.040 nan 8.280 nan 0.000 0.622 50 G N 3.736 112.160 108.800 -0.628 0.000 2.370 50 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.268 50 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.268 50 G C -0.986 173.800 174.900 -0.191 0.000 1.122 50 G CA -0.205 44.691 45.100 -0.340 0.000 0.963 50 G HN 0.744 nan 8.290 nan 0.000 0.500 51 V N 1.187 120.955 119.914 -0.244 0.000 2.509 51 V HA 0.319 4.438 4.120 -0.001 0.000 0.284 51 V C 1.906 177.913 176.094 -0.144 0.000 1.047 51 V CA 0.333 62.531 62.300 -0.170 0.000 0.952 51 V CB 1.664 33.359 31.823 -0.212 0.000 0.988 51 V HN 0.585 nan 8.190 nan 0.000 0.469 52 K N 4.108 124.452 120.400 -0.095 0.000 2.020 52 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 52 K C 0.862 177.413 176.600 -0.081 0.000 1.050 52 K CA 2.719 58.962 56.287 -0.073 0.000 0.929 52 K CB 0.136 32.608 32.500 -0.046 0.000 0.714 52 K HN 0.856 nan 8.250 nan 0.000 0.443 53 N N -1.903 116.746 118.700 -0.085 0.000 2.690 53 N HA 0.026 4.765 4.740 -0.001 0.000 0.187 53 N C -0.011 175.431 175.510 -0.113 0.000 1.295 53 N CA 0.055 53.056 53.050 -0.082 0.000 1.100 53 N CB 0.804 39.258 38.487 -0.055 0.000 1.336 53 N HN 0.031 nan 8.380 nan 0.000 0.458 54 S N -0.086 115.551 115.700 -0.105 0.000 2.795 54 S HA 0.155 4.625 4.470 -0.001 0.000 0.230 54 S C -1.661 172.872 174.600 -0.111 0.000 0.749 54 S CA -0.285 57.831 58.200 -0.141 0.000 1.066 54 S CB -0.237 62.896 63.200 -0.111 0.000 1.466 54 S HN 0.170 nan 8.310 nan 0.000 0.502 55 E N 0.615 120.763 120.200 -0.086 0.000 2.242 55 E HA 0.360 4.710 4.350 -0.001 0.000 0.275 55 E C -0.639 175.942 176.600 -0.033 0.000 1.002 55 E CA -0.340 56.057 56.400 -0.005 0.000 0.841 55 E CB 0.787 30.499 29.700 0.020 0.000 1.109 55 E HN 0.436 nan 8.360 nan 0.000 0.394 56 W N 1.591 122.858 121.300 -0.055 0.000 2.116 56 W HA 0.349 5.009 4.660 -0.001 0.000 0.374 56 W C 0.242 176.718 176.519 -0.071 0.000 1.445 56 W CA -0.273 57.035 57.345 -0.061 0.000 1.582 56 W CB 0.595 30.013 29.460 -0.070 0.000 1.263 56 W HN 0.214 nan 8.180 nan 0.000 0.683 57 I N 1.423 122.114 120.570 0.202 0.000 2.569 57 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 57 I C -1.292 174.793 176.117 -0.053 0.000 1.088 57 I CA -1.065 60.248 61.300 0.022 0.000 1.047 57 I CB 1.381 39.333 38.000 -0.081 0.000 1.237 57 I HN 0.345 nan 8.210 nan 0.000 0.421 58 D N 6.149 126.531 120.400 -0.030 0.000 2.338 58 D HA 0.385 5.025 4.640 -0.001 0.000 0.255 58 D C 0.915 177.207 176.300 -0.014 0.000 1.237 58 D CA 0.057 54.036 54.000 -0.034 0.000 0.883 58 D CB 1.543 42.339 40.800 -0.007 0.000 1.087 58 D HN 0.576 nan 8.370 nan 0.000 0.485 59 A N 2.191 124.997 122.820 -0.024 0.000 1.887 59 A HA 0.119 4.439 4.320 -0.001 0.000 0.212 59 A C 0.646 178.335 177.584 0.175 0.000 1.198 59 A CA 0.433 52.573 52.037 0.171 0.000 0.628 59 A CB 0.043 19.133 19.000 0.151 0.000 0.847 59 A HN 0.703 nan 8.150 nan 0.000 0.449 60 c N -1.431 117.220 118.600 0.084 0.000 2.505 60 c HA 0.784 5.353 4.570 -0.001 0.000 0.342 60 c C -0.597 173.495 174.090 0.003 0.000 1.121 60 c CA -1.135 55.237 56.329 0.072 0.000 1.306 60 c CB -0.377 42.194 42.510 0.101 0.000 1.897 60 c HN 0.478 nan 8.230 nan 0.000 0.446 61 I N 3.862 124.436 120.570 0.006 0.000 2.404 61 I HA 0.478 4.647 4.170 -0.001 0.000 0.293 61 I C -0.149 175.949 176.117 -0.031 0.000 0.992 61 I CA 0.133 61.417 61.300 -0.026 0.000 1.149 61 I CB 1.020 39.008 38.000 -0.020 0.000 1.315 61 I HN 0.857 nan 8.210 nan 0.000 0.446 62 N N 5.322 123.987 118.700 -0.058 0.000 2.735 62 N HA -0.154 4.586 4.740 -0.001 0.000 0.248 62 N C -0.518 174.949 175.510 -0.072 0.000 1.083 62 N CA 0.599 53.605 53.050 -0.073 0.000 0.703 62 N CB -1.078 37.376 38.487 -0.055 0.000 1.005 62 N HN 0.348 nan 8.380 nan 0.000 0.550 63 I N 0.813 121.340 120.570 -0.072 0.000 2.581 63 I HA 0.043 4.212 4.170 -0.001 0.000 0.288 63 I C 1.938 177.998 176.117 -0.093 0.000 1.047 63 I CA 0.293 61.516 61.300 -0.127 0.000 1.374 63 I CB 1.448 39.277 38.000 -0.285 0.000 1.423 63 I HN 0.239 nan 8.210 nan 0.000 0.549 64 S N 4.588 120.246 115.700 -0.071 0.000 2.470 64 S HA -0.001 4.469 4.470 -0.001 0.000 0.222 64 S C 0.741 175.503 174.600 0.271 0.000 1.024 64 S CA -0.142 58.087 58.200 0.048 0.000 0.931 64 S CB -0.389 62.855 63.200 0.072 0.000 0.791 64 S HN 0.767 nan 8.310 nan 0.000 0.513 65 H N 0.306 119.526 119.070 0.250 0.000 2.174 65 H HA 0.525 5.081 4.556 -0.001 0.000 0.336 65 H C -0.116 175.435 175.328 0.371 0.000 1.810 65 H CA -0.255 55.898 56.048 0.175 0.000 1.416 65 H CB -0.114 29.562 29.762 -0.142 0.000 1.688 65 H HN 0.148 nan 8.280 nan 0.000 0.576 66 H N -1.049 117.874 119.070 -0.244 0.000 2.651 66 H HA 0.213 4.768 4.556 -0.001 0.000 0.241 66 H C -1.433 173.120 175.328 -1.293 0.000 1.225 66 H CA -0.566 54.751 56.048 -1.218 0.000 0.942 66 H CB -0.479 28.770 29.762 -0.857 0.000 1.996 66 H HN 0.611 nan 8.280 nan 0.000 0.600 67 Y N -3.161 116.836 120.300 -0.504 0.000 2.656 67 Y HA 0.570 5.120 4.550 -0.001 0.000 0.334 67 Y C -1.385 174.828 175.900 0.522 0.000 1.179 67 Y CA -1.648 56.494 58.100 0.071 0.000 1.050 67 Y CB 1.006 39.508 38.460 0.071 0.000 1.308 67 Y HN 0.062 nan 8.280 nan 0.000 0.456 68 c N 3.504 122.549 118.600 0.743 0.000 2.817 68 c HA 0.424 4.993 4.570 -0.001 0.000 0.385 68 c C -1.361 172.991 174.090 0.437 0.000 1.050 68 c CA -0.711 55.947 56.329 0.548 0.000 1.245 68 c CB 0.439 43.215 42.510 0.444 0.000 1.706 68 c HN 0.895 nan 8.230 nan 0.000 0.488 69 N N 4.558 123.499 118.700 0.401 0.000 2.415 69 N HA 0.225 4.965 4.740 -0.001 0.000 0.250 69 N C 0.883 176.520 175.510 0.211 0.000 1.127 69 N CA -0.264 52.945 53.050 0.265 0.000 0.945 69 N CB 0.426 39.049 38.487 0.227 0.000 1.196 69 N HN 0.802 nan 8.380 nan 0.000 0.499 70 I N 0.251 120.940 120.570 0.199 0.000 3.749 70 I HA 0.100 4.269 4.170 -0.001 0.000 0.314 70 I C 1.242 177.406 176.117 0.079 0.000 1.278 70 I CA -0.288 61.157 61.300 0.242 0.000 1.158 70 I CB -0.178 38.004 38.000 0.303 0.000 1.018 70 I HN 0.129 nan 8.210 nan 0.000 0.435 71 S N 1.714 117.433 115.700 0.032 0.000 2.409 71 S HA -0.260 4.209 4.470 -0.001 0.000 0.237 71 S C 0.870 175.405 174.600 -0.109 0.000 1.060 71 S CA 2.105 60.296 58.200 -0.014 0.000 1.052 71 S CB -0.477 62.730 63.200 0.011 0.000 0.871 71 S HN 0.627 nan 8.310 nan 0.000 0.465 72 D N -0.326 119.902 120.400 -0.286 0.000 2.690 72 D HA 0.113 4.753 4.640 -0.001 0.000 0.236 72 D C 0.509 176.412 176.300 -0.661 0.000 1.218 72 D CA 0.130 53.893 54.000 -0.395 0.000 0.829 72 D CB 0.166 40.784 40.800 -0.302 0.000 1.009 72 D HN 0.403 nan 8.370 nan 0.000 0.482 73 H N -1.635 117.468 119.070 0.055 0.000 3.650 73 H HA 0.179 4.735 4.556 -0.001 0.000 0.260 73 H C -0.145 175.210 175.328 0.045 0.000 1.194 73 H CA -0.007 56.074 56.048 0.055 0.000 1.135 73 H CB 0.429 30.234 29.762 0.071 0.000 1.612 73 H HN -0.062 nan 8.280 nan 0.000 0.703 74 V N 2.712 122.671 119.914 0.076 0.000 2.299 74 V HA 0.292 4.412 4.120 -0.001 0.000 0.255 74 V C 1.340 177.458 176.094 0.040 0.000 1.100 74 V CA 0.211 62.544 62.300 0.054 0.000 0.938 74 V CB 0.526 32.368 31.823 0.032 0.000 1.139 74 V HN 0.405 nan 8.190 nan 0.000 0.490 75 G N 3.085 111.916 108.800 0.051 0.000 2.961 75 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.150 75 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.150 75 G C 0.271 175.191 174.900 0.033 0.000 1.864 75 G CA -0.174 44.952 45.100 0.044 0.000 0.992 75 G HN 0.597 nan 8.290 nan 0.000 0.458 76 D N 1.779 122.201 120.400 0.036 0.000 2.434 76 D HA 0.072 4.711 4.640 -0.001 0.000 0.252 76 D C -1.362 174.946 176.300 0.013 0.000 1.185 76 D CA -1.332 52.685 54.000 0.027 0.000 0.886 76 D CB 1.415 42.236 40.800 0.035 0.000 1.148 76 D HN 0.007 nan 8.370 nan 0.000 0.483 77 P HA -0.016 nan 4.420 nan 0.000 0.274 77 P C 0.233 177.505 177.300 -0.045 0.000 1.370 77 P CA 0.280 63.373 63.100 -0.012 0.000 0.760 77 P CB 0.305 31.999 31.700 -0.011 0.000 1.308 78 S N -1.272 114.399 115.700 -0.049 0.000 2.649 78 S HA 0.116 4.585 4.470 -0.001 0.000 0.246 78 S C 0.527 175.073 174.600 -0.090 0.000 1.057 78 S CA -0.226 57.913 58.200 -0.102 0.000 1.051 78 S CB -0.005 63.139 63.200 -0.093 0.000 1.018 78 S HN 0.188 nan 8.310 nan 0.000 0.569 79 N N 2.834 121.510 118.700 -0.039 0.000 2.439 79 N HA 0.308 5.047 4.740 -0.001 0.000 0.243 79 N C -0.665 174.816 175.510 -0.049 0.000 1.088 79 N CA 0.090 53.131 53.050 -0.015 0.000 0.940 79 N CB 0.690 39.221 38.487 0.073 0.000 1.180 79 N HN 0.009 nan 8.380 nan 0.000 0.505 80 S N 1.705 117.311 115.700 -0.157 0.000 2.643 80 S HA 0.022 4.491 4.470 -0.001 0.000 0.310 80 S C 0.070 174.433 174.600 -0.396 0.000 1.253 80 S CA 0.099 58.084 58.200 -0.357 0.000 1.047 80 S CB -0.230 62.640 63.200 -0.550 0.000 0.767 80 S HN 0.431 nan 8.310 nan 0.000 0.498 81 L N 0.685 121.616 121.223 -0.486 0.000 2.350 81 L HA 0.804 5.143 4.340 -0.001 0.000 0.260 81 L C -1.128 175.546 176.870 -0.327 0.000 1.015 81 L CA -1.084 53.629 54.840 -0.211 0.000 0.821 81 L CB 0.937 42.991 42.059 -0.009 0.000 1.370 81 L HN 0.644 nan 8.230 nan 0.000 0.416 82 W N 1.375 122.685 121.300 0.017 0.000 2.839 82 W HA 0.770 5.429 4.660 -0.001 0.000 0.334 82 W C -1.182 175.508 176.519 0.285 0.000 1.064 82 W CA -0.981 56.430 57.345 0.111 0.000 1.236 82 W CB 2.424 31.955 29.460 0.119 0.000 1.405 82 W HN 0.546 nan 8.180 nan 0.000 0.478 83 V N 5.007 125.201 119.914 0.467 0.000 2.769 83 V HA 0.701 4.821 4.120 -0.001 0.000 0.312 83 V C -0.491 175.716 176.094 0.188 0.000 1.061 83 V CA -0.800 61.736 62.300 0.393 0.000 0.931 83 V CB 2.079 34.012 31.823 0.183 0.000 1.010 83 V HN 0.693 nan 8.190 nan 0.000 0.433 84 R N 4.185 124.629 120.500 -0.093 0.000 2.807 84 R HA 0.909 5.248 4.340 -0.001 0.000 0.276 84 R C -1.804 174.272 176.300 -0.373 0.000 0.979 84 R CA -0.702 55.204 56.100 -0.323 0.000 0.928 84 R CB 2.141 32.029 30.300 -0.686 0.000 1.191 84 R HN 0.602 nan 8.270 nan 0.000 0.471 85 V N 1.219 120.886 119.914 -0.411 0.000 3.007 85 V HA 0.684 4.803 4.120 -0.001 0.000 0.311 85 V C -1.477 174.319 176.094 -0.497 0.000 1.120 85 V CA -0.633 61.335 62.300 -0.553 0.000 0.980 85 V CB 2.316 33.588 31.823 -0.918 0.000 1.033 85 V HN 1.036 nan 8.190 nan 0.000 0.429 86 K N 4.160 124.286 120.400 -0.458 0.000 2.367 86 K HA 1.001 5.320 4.320 -0.001 0.000 0.272 86 K C -0.899 175.594 176.600 -0.179 0.000 1.046 86 K CA -0.464 55.633 56.287 -0.316 0.000 0.895 86 K CB 1.996 34.351 32.500 -0.242 0.000 1.512 86 K HN 1.082 nan 8.250 nan 0.000 0.433 87 A N 0.234 122.981 122.820 -0.123 0.000 2.504 87 A HA 0.823 5.143 4.320 -0.001 0.000 0.285 87 A C -1.442 176.064 177.584 -0.131 0.000 1.261 87 A CA -0.920 51.060 52.037 -0.094 0.000 0.741 87 A CB 1.826 20.738 19.000 -0.145 0.000 1.327 87 A HN 0.689 nan 8.150 nan 0.000 0.441 88 R N -0.256 120.150 120.500 -0.156 0.000 2.523 88 R HA 0.520 4.860 4.340 -0.001 0.000 0.278 88 R C -2.437 173.814 176.300 -0.081 0.000 1.150 88 R CA -0.289 55.750 56.100 -0.101 0.000 0.987 88 R CB 1.851 32.084 30.300 -0.112 0.000 1.232 88 R HN 0.509 nan 8.270 nan 0.000 0.424 89 V N 5.601 125.500 119.914 -0.024 0.000 2.293 89 V HA 0.429 4.549 4.120 -0.001 0.000 0.275 89 V C 1.169 177.254 176.094 -0.014 0.000 1.021 89 V CA 0.693 62.992 62.300 -0.001 0.000 0.815 89 V CB 0.601 32.450 31.823 0.044 0.000 1.025 89 V HN 1.139 nan 8.190 nan 0.000 0.448 90 G N 4.188 112.973 108.800 -0.026 0.000 5.206 90 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.328 90 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.328 90 G C 0.648 175.531 174.900 -0.028 0.000 1.382 90 G CA 1.385 46.471 45.100 -0.023 0.000 0.994 90 G HN 1.449 nan 8.290 nan 0.000 0.800 91 Q N -0.717 119.070 119.800 -0.022 0.000 2.023 91 Q HA 0.594 4.934 4.340 -0.001 0.000 0.221 91 Q C 0.345 176.332 176.000 -0.022 0.000 0.806 91 Q CA 0.694 56.482 55.803 -0.025 0.000 1.052 91 Q CB 0.480 29.206 28.738 -0.020 0.000 1.229 91 Q HN 0.518 nan 8.270 nan 0.000 0.440 92 K N 1.774 122.163 120.400 -0.018 0.000 2.484 92 K HA 0.355 4.675 4.320 -0.001 0.000 0.226 92 K C -0.747 175.844 176.600 -0.015 0.000 1.031 92 K CA -0.177 56.103 56.287 -0.011 0.000 1.026 92 K CB 0.853 33.355 32.500 0.003 0.000 1.412 92 K HN 0.632 nan 8.250 nan 0.000 0.492 93 E N 0.390 120.571 120.200 -0.033 0.000 2.620 93 E HA 0.165 4.514 4.350 -0.001 0.000 0.255 93 E C -0.285 176.291 176.600 -0.039 0.000 1.346 93 E CA -0.143 56.227 56.400 -0.050 0.000 1.013 93 E CB 0.793 30.452 29.700 -0.069 0.000 1.131 93 E HN 0.146 nan 8.360 nan 0.000 0.608 94 S N -0.927 114.737 115.700 -0.059 0.000 2.542 94 S HA 0.581 5.050 4.470 -0.001 0.000 0.293 94 S C -0.598 173.955 174.600 -0.078 0.000 1.089 94 S CA -0.578 57.592 58.200 -0.050 0.000 0.961 94 S CB 1.388 64.567 63.200 -0.036 0.000 1.062 94 S HN 0.570 nan 8.310 nan 0.000 0.483 100 E N 3.196 123.401 120.200 0.009 0.000 2.341 100 E HA 0.001 4.351 4.350 -0.001 0.000 0.256 100 E C 0.321 176.900 176.600 -0.034 0.000 1.125 100 E CA 0.065 56.465 56.400 0.001 0.000 0.939 100 E CB 0.382 30.095 29.700 0.022 0.000 0.991 100 E HN 0.697 nan 8.360 nan 0.000 0.458 101 E N 3.582 123.750 120.200 -0.053 0.000 2.383 101 E HA 0.239 4.588 4.350 -0.001 0.000 0.264 101 E C -1.281 175.306 176.600 -0.021 0.000 1.050 101 E CA -0.321 56.018 56.400 -0.102 0.000 0.896 101 E CB 0.577 30.194 29.700 -0.138 0.000 0.982 101 E HN 0.514 nan 8.360 nan 0.000 0.424 102 F N 3.268 123.076 119.950 -0.238 0.000 3.055 102 F HA 0.458 4.984 4.527 -0.001 0.000 0.358 102 F C -1.382 174.277 175.800 -0.235 0.000 1.262 102 F CA -0.667 57.198 58.000 -0.226 0.000 1.172 102 F CB 0.804 39.697 39.000 -0.178 0.000 1.503 102 F HN 0.614 nan 8.300 nan 0.000 0.621 103 A N 4.533 127.254 122.820 -0.165 0.000 2.327 103 A HA 0.510 4.830 4.320 -0.001 0.000 0.283 103 A C 0.682 178.244 177.584 -0.036 0.000 1.127 103 A CA -0.383 51.575 52.037 -0.131 0.000 0.810 103 A CB 1.213 20.028 19.000 -0.308 0.000 1.066 103 A HN 0.805 nan 8.150 nan 0.000 0.492 104 V N 1.732 121.667 119.914 0.036 0.000 2.392 104 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 104 V C 2.532 178.613 176.094 -0.022 0.000 1.059 104 V CA 2.757 65.090 62.300 0.056 0.000 1.051 104 V CB -0.882 30.954 31.823 0.021 0.000 0.658 104 V HN 1.140 nan 8.190 nan 0.000 0.455 105 c N -0.078 118.475 118.600 -0.079 0.000 2.518 105 c HA 0.085 4.655 4.570 -0.001 0.000 0.283 105 c C 2.812 176.803 174.090 -0.167 0.000 1.351 105 c CA 0.787 57.061 56.329 -0.092 0.000 1.745 105 c CB -0.669 41.806 42.510 -0.059 0.000 2.107 105 c HN 0.552 nan 8.230 nan 0.000 0.502 106 R N 1.128 121.449 120.500 -0.298 0.000 2.062 106 R HA 0.004 4.343 4.340 -0.001 0.000 0.231 106 R C 0.418 176.413 176.300 -0.508 0.000 1.136 106 R CA 1.827 57.638 56.100 -0.481 0.000 0.948 106 R CB -0.211 29.556 30.300 -0.889 0.000 0.845 106 R HN 0.573 nan 8.270 nan 0.000 0.430 107 D N -1.748 118.236 120.400 -0.694 0.000 2.539 107 D HA 0.309 4.949 4.640 -0.001 0.000 0.280 107 D C 0.692 176.691 176.300 -0.502 0.000 1.208 107 D CA 0.516 53.993 54.000 -0.872 0.000 1.088 107 D CB -0.025 39.612 40.800 -1.938 0.000 1.149 107 D HN 0.352 nan 8.370 nan 0.000 0.596 108 G N 0.084 108.680 108.800 -0.340 0.000 2.614 108 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.303 108 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.303 108 G C -0.633 174.261 174.900 -0.010 0.000 1.270 108 G CA 0.534 45.670 45.100 0.059 0.000 0.988 108 G HN 0.523 nan 8.290 nan 0.000 0.551 109 K N 0.082 120.486 120.400 0.006 0.000 2.482 109 K HA 0.589 4.909 4.320 -0.001 0.000 0.251 109 K C -0.165 176.342 176.600 -0.155 0.000 0.936 109 K CA -0.575 55.685 56.287 -0.046 0.000 0.791 109 K CB 2.000 34.501 32.500 0.000 0.000 1.213 109 K HN 0.674 nan 8.250 nan 0.000 0.428 110 I N -0.100 120.388 120.570 -0.137 0.000 2.412 110 I HA 0.480 4.650 4.170 -0.001 0.000 0.296 110 I C 0.866 176.901 176.117 -0.137 0.000 0.987 110 I CA -1.053 60.132 61.300 -0.192 0.000 1.180 110 I CB 1.315 39.262 38.000 -0.088 0.000 1.340 110 I HN 0.613 nan 8.210 nan 0.000 0.455 111 G N 5.093 113.780 108.800 -0.189 0.000 2.945 111 G HA2 0.146 4.105 3.960 -0.001 0.000 0.248 111 G HA3 0.146 4.105 3.960 -0.001 0.000 0.248 111 G C -2.339 172.606 174.900 0.075 0.000 1.250 111 G CA -0.454 44.651 45.100 0.009 0.000 0.886 111 G HN 0.580 nan 8.290 nan 0.000 0.609 112 P HA 0.248 nan 4.420 nan 0.000 0.276 112 P C -2.271 175.116 177.300 0.144 0.000 1.252 112 P CA -1.239 61.940 63.100 0.132 0.000 0.802 112 P CB 1.094 32.866 31.700 0.120 0.000 1.035 113 P HA 0.188 nan 4.420 nan 0.000 0.296 113 P C -0.659 176.712 177.300 0.118 0.000 1.295 113 P CA -0.042 63.149 63.100 0.151 0.000 0.754 113 P CB 0.491 32.240 31.700 0.081 0.000 1.311 114 K N 0.118 120.603 120.400 0.141 0.000 2.521 114 K HA 0.433 4.753 4.320 -0.001 0.000 0.248 114 K C -0.341 176.408 176.600 0.248 0.000 0.978 114 K CA -0.449 55.939 56.287 0.168 0.000 0.947 114 K CB 0.738 33.316 32.500 0.130 0.000 1.165 114 K HN 0.315 nan 8.250 nan 0.000 0.445 115 L N 1.941 123.242 121.223 0.129 0.000 2.417 115 L HA 0.312 4.651 4.340 -0.001 0.000 0.268 115 L C -0.034 176.914 176.870 0.130 0.000 1.158 115 L CA 0.075 54.971 54.840 0.093 0.000 0.819 115 L CB 0.579 42.661 42.059 0.038 0.000 1.112 115 L HN 0.576 nan 8.230 nan 0.000 0.458 116 D N 2.134 122.593 120.400 0.098 0.000 2.947 116 D HA 0.507 5.146 4.640 -0.001 0.000 0.224 116 D C -1.388 174.926 176.300 0.022 0.000 1.230 116 D CA -0.310 53.751 54.000 0.101 0.000 0.871 116 D CB 2.869 43.809 40.800 0.234 0.000 1.671 116 D HN 0.344 nan 8.370 nan 0.000 0.507 117 I N 1.929 122.509 120.570 0.016 0.000 2.892 117 I HA 0.712 4.882 4.170 -0.001 0.000 0.306 117 I C -0.677 175.438 176.117 -0.005 0.000 1.078 117 I CA -0.491 60.802 61.300 -0.012 0.000 1.032 117 I CB 1.747 39.742 38.000 -0.008 0.000 1.229 117 I HN 0.597 nan 8.210 nan 0.000 0.435 118 R N 4.139 124.626 120.500 -0.021 0.000 3.720 118 R HA 0.613 4.952 4.340 -0.001 0.000 0.258 118 R C -1.688 174.598 176.300 -0.023 0.000 1.014 118 R CA -1.168 54.925 56.100 -0.012 0.000 0.849 118 R CB 1.056 31.351 30.300 -0.009 0.000 1.669 118 R HN 0.400 nan 8.270 nan 0.000 0.399 119 K N -0.173 120.215 120.400 -0.019 0.000 2.546 119 K HA 0.360 4.680 4.320 -0.001 0.000 0.264 119 K C -1.724 174.864 176.600 -0.020 0.000 0.937 119 K CA -0.714 55.559 56.287 -0.022 0.000 0.833 119 K CB 2.842 35.337 32.500 -0.008 0.000 1.378 119 K HN 0.558 nan 8.250 nan 0.000 0.432 120 E N 1.699 121.884 120.200 -0.025 0.000 2.321 120 E HA 0.098 4.448 4.350 -0.001 0.000 0.278 120 E C -1.361 175.228 176.600 -0.019 0.000 0.902 120 E CA -0.869 55.519 56.400 -0.020 0.000 0.758 120 E CB 2.229 31.913 29.700 -0.026 0.000 1.213 120 E HN 0.497 nan 8.360 nan 0.000 0.426 121 E N 2.883 123.076 120.200 -0.011 0.000 2.975 121 E HA -0.249 4.100 4.350 -0.001 0.000 0.269 121 E C 0.239 176.832 176.600 -0.012 0.000 0.905 121 E CA 0.534 56.929 56.400 -0.008 0.000 0.967 121 E CB 0.260 29.957 29.700 -0.005 0.000 0.925 121 E HN 0.632 nan 8.360 nan 0.000 0.507 122 K N 0.717 121.112 120.400 -0.007 0.000 3.456 122 K HA -0.374 3.946 4.320 -0.001 0.000 0.313 122 K C -0.513 176.072 176.600 -0.026 0.000 1.252 122 K CA 2.225 58.507 56.287 -0.009 0.000 0.991 122 K CB -0.593 31.904 32.500 -0.004 0.000 1.259 122 K HN 0.827 nan 8.250 nan 0.000 0.420 123 Q N 0.464 120.241 119.800 -0.038 0.000 2.285 123 Q HA 0.511 4.851 4.340 -0.001 0.000 0.269 123 Q C -0.603 175.347 176.000 -0.083 0.000 1.030 123 Q CA -0.902 54.862 55.803 -0.065 0.000 0.788 123 Q CB 1.503 30.207 28.738 -0.057 0.000 1.266 123 Q HN 0.182 nan 8.270 nan 0.000 0.438 124 I N 3.533 124.025 120.570 -0.130 0.000 2.496 124 I HA 0.177 4.347 4.170 -0.001 0.000 0.285 124 I C -0.183 175.850 176.117 -0.140 0.000 1.080 124 I CA -0.320 60.892 61.300 -0.147 0.000 1.404 124 I CB 0.739 38.591 38.000 -0.247 0.000 1.403 124 I HN 0.584 nan 8.210 nan 0.000 0.539 125 M N 7.585 127.118 119.600 -0.112 0.000 2.364 125 M HA 0.529 5.008 4.480 -0.001 0.000 0.334 125 M C -0.523 175.701 176.300 -0.126 0.000 1.107 125 M CA -0.584 54.646 55.300 -0.116 0.000 0.988 125 M CB 1.448 33.995 32.600 -0.088 0.000 1.673 125 M HN 0.354 nan 8.290 nan 0.000 0.441 126 I N 2.634 123.110 120.570 -0.157 0.000 2.418 126 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 126 I C -0.490 175.499 176.117 -0.213 0.000 1.008 126 I CA -0.547 60.653 61.300 -0.167 0.000 1.104 126 I CB 1.936 39.822 38.000 -0.190 0.000 1.264 126 I HN 0.533 nan 8.210 nan 0.000 0.438 127 D N 7.657 127.913 120.400 -0.241 0.000 2.163 127 D HA 0.530 5.170 4.640 -0.001 0.000 0.248 127 D C -0.365 175.639 176.300 -0.493 0.000 1.035 127 D CA -0.192 53.544 54.000 -0.440 0.000 0.872 127 D CB 2.978 43.444 40.800 -0.557 0.000 1.183 127 D HN 0.321 nan 8.370 nan 0.000 0.445 128 I N 2.495 122.693 120.570 -0.619 0.000 2.563 128 I HA 0.174 4.343 4.170 -0.001 0.000 0.276 128 I C -0.550 175.189 176.117 -0.630 0.000 1.074 128 I CA -0.635 60.348 61.300 -0.528 0.000 1.124 128 I CB 0.502 38.139 38.000 -0.606 0.000 1.225 128 I HN 0.094 nan 8.210 nan 0.000 0.482 129 F N 4.171 123.962 119.950 -0.265 0.000 2.538 129 F HA 0.186 4.713 4.527 -0.000 0.000 0.371 129 F C 1.402 177.103 175.800 -0.164 0.000 1.087 129 F CA -0.058 57.786 58.000 -0.260 0.000 1.250 129 F CB 0.012 38.935 39.000 -0.129 0.000 1.110 129 F HN 0.376 nan 8.300 nan 0.000 0.570 130 H N 2.656 121.825 119.070 0.165 0.000 2.852 130 H HA 0.090 4.645 4.556 -0.001 0.000 0.362 130 H C -2.022 173.429 175.328 0.206 0.000 1.122 130 H CA -1.960 54.236 56.048 0.247 0.000 1.419 130 H CB -0.196 29.713 29.762 0.246 0.000 1.401 130 H HN 0.298 nan 8.280 nan 0.000 0.609 131 P HA -0.064 nan 4.420 nan 0.000 0.264 131 P C 0.449 177.856 177.300 0.178 0.000 1.183 131 P CA 0.356 63.580 63.100 0.208 0.000 0.763 131 P CB 0.567 32.371 31.700 0.172 0.000 0.807 147 E N -1.229 118.978 120.200 0.011 0.000 2.440 147 E HA -0.163 4.187 4.350 -0.001 0.000 0.246 147 E C -0.016 176.606 176.600 0.036 0.000 1.165 147 E CA 1.545 57.953 56.400 0.013 0.000 0.726 147 E CB -1.596 28.108 29.700 0.006 0.000 1.271 147 E HN 0.526 nan 8.360 nan 0.000 0.397 148 T N -1.434 113.157 114.554 0.060 0.000 2.927 148 T HA 0.366 4.715 4.350 -0.001 0.000 0.281 148 T C 1.529 176.280 174.700 0.085 0.000 0.998 148 T CA 0.310 62.447 62.100 0.061 0.000 1.019 148 T CB 1.147 70.048 68.868 0.056 0.000 1.061 148 T HN 0.139 nan 8.240 nan 0.000 0.518 149 T N -0.006 114.525 114.554 -0.039 0.000 3.067 149 T HA 0.047 4.396 4.350 -0.001 0.000 0.257 149 T C 1.438 175.843 174.700 -0.492 0.000 1.105 149 T CA -0.003 61.899 62.100 -0.330 0.000 1.104 149 T CB -0.585 68.169 68.868 -0.189 0.000 0.925 149 T HN 0.580 nan 8.240 nan 0.000 0.498 150 c N 3.963 122.482 118.600 -0.135 0.000 2.645 150 c HA 0.515 5.085 4.570 -0.001 0.000 0.451 150 c C -0.441 173.623 174.090 -0.042 0.000 1.018 150 c CA -1.312 54.975 56.329 -0.069 0.000 1.180 150 c CB -2.906 39.618 42.510 0.023 0.000 1.563 150 c HN 0.555 nan 8.230 nan 0.000 0.551 151 Y N 2.617 122.894 120.300 -0.038 0.000 2.715 151 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 151 Y C -0.608 175.236 175.900 -0.093 0.000 1.197 151 Y CA -2.416 55.632 58.100 -0.086 0.000 1.079 151 Y CB 0.244 38.622 38.460 -0.137 0.000 1.298 151 Y HN 0.045 nan 8.280 nan 0.000 0.477 152 I N 3.498 124.153 120.570 0.143 0.000 2.352 152 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 152 I C 1.054 177.197 176.117 0.044 0.000 1.036 152 I CA -0.211 61.037 61.300 -0.087 0.000 1.336 152 I CB 1.405 39.125 38.000 -0.466 0.000 1.407 152 I HN 0.946 nan 8.210 nan 0.000 0.497 153 R N 6.035 126.556 120.500 0.035 0.000 2.087 153 R HA 0.204 4.544 4.340 -0.001 0.000 0.213 153 R C 0.108 176.393 176.300 -0.026 0.000 1.137 153 R CA 0.381 56.550 56.100 0.115 0.000 1.022 153 R CB -0.159 30.239 30.300 0.165 0.000 0.920 153 R HN 0.401 nan 8.270 nan 0.000 0.451 154 V N -0.875 118.991 119.914 -0.081 0.000 2.531 154 V HA 0.501 4.621 4.120 -0.001 0.000 0.301 154 V C -1.437 174.609 176.094 -0.080 0.000 1.034 154 V CA -1.355 60.913 62.300 -0.054 0.000 0.865 154 V CB 1.202 33.020 31.823 -0.009 0.000 0.995 154 V HN 0.032 nan 8.190 nan 0.000 0.424 155 Y N 3.009 123.334 120.300 0.043 0.000 2.320 155 Y HA 0.515 5.065 4.550 -0.001 0.000 0.334 155 Y C 0.638 176.536 175.900 -0.002 0.000 1.055 155 Y CA -0.665 57.460 58.100 0.042 0.000 1.143 155 Y CB 1.486 39.977 38.460 0.053 0.000 1.193 155 Y HN 0.676 nan 8.280 nan 0.000 0.477 156 N N 3.057 121.853 118.700 0.161 0.000 2.558 156 N HA 0.206 4.946 4.740 -0.001 0.000 0.233 156 N C -1.126 174.285 175.510 -0.165 0.000 1.038 156 N CA -0.219 52.780 53.050 -0.086 0.000 0.934 156 N CB 1.021 39.408 38.487 -0.167 0.000 1.175 156 N HN 0.239 nan 8.380 nan 0.000 0.512 157 V N 3.822 123.669 119.914 -0.110 0.000 2.408 157 V HA 0.199 4.319 4.120 -0.001 0.000 0.267 157 V C -0.325 175.710 176.094 -0.098 0.000 1.047 157 V CA -0.348 61.917 62.300 -0.059 0.000 0.937 157 V CB -0.583 31.196 31.823 -0.072 0.000 0.999 157 V HN 0.398 nan 8.190 nan 0.000 0.472 158 Y N 3.369 123.740 120.300 0.118 0.000 2.361 158 Y HA 0.666 5.216 4.550 -0.000 0.000 0.332 158 Y C 0.112 176.086 175.900 0.124 0.000 1.101 158 Y CA -0.870 57.313 58.100 0.138 0.000 1.137 158 Y CB 1.833 40.352 38.460 0.098 0.000 1.207 158 Y HN 0.325 nan 8.280 nan 0.000 0.463 159 V N 4.378 124.474 119.914 0.304 0.000 2.577 159 V HA 0.505 4.624 4.120 -0.001 0.000 0.303 159 V C -0.499 175.736 176.094 0.234 0.000 1.042 159 V CA -1.063 61.377 62.300 0.233 0.000 0.872 159 V CB 1.801 33.753 31.823 0.214 0.000 0.998 159 V HN 0.734 nan 8.190 nan 0.000 0.423 160 R N 5.683 126.303 120.500 0.199 0.000 2.711 160 R HA 0.918 5.257 4.340 -0.001 0.000 0.284 160 R C -0.848 175.538 176.300 0.143 0.000 0.968 160 R CA -0.398 55.793 56.100 0.152 0.000 0.924 160 R CB 2.008 32.370 30.300 0.103 0.000 1.162 160 R HN 0.926 nan 8.270 nan 0.000 0.465 161 M N 0.464 120.108 119.600 0.074 0.000 3.517 161 M HA 0.230 4.709 4.480 -0.001 0.000 0.293 161 M C 0.724 176.996 176.300 -0.046 0.000 1.404 161 M CA -0.885 54.388 55.300 -0.045 0.000 0.837 161 M CB 0.497 33.033 32.600 -0.106 0.000 1.756 161 M HN 0.572 nan 8.290 nan 0.000 0.474 162 N N 1.117 119.760 118.700 -0.096 0.000 2.144 162 N HA -0.225 4.515 4.740 -0.001 0.000 0.165 162 N C 0.552 176.049 175.510 -0.022 0.000 0.756 162 N CA 3.057 56.071 53.050 -0.059 0.000 0.879 162 N CB -0.399 38.050 38.487 -0.062 0.000 0.975 162 N HN 0.952 nan 8.380 nan 0.000 1.054 163 G N -0.571 108.226 108.800 -0.005 0.000 4.613 163 G HA2 0.439 4.399 3.960 -0.001 0.000 0.232 163 G HA3 0.439 4.399 3.960 -0.001 0.000 0.232 163 G C -1.177 173.736 174.900 0.023 0.000 0.947 163 G CA 0.305 45.409 45.100 0.008 0.000 0.715 163 G HN 0.699 nan 8.290 nan 0.000 0.518 164 S N -0.557 115.165 115.700 0.037 0.000 2.511 164 S HA 0.322 4.791 4.470 -0.001 0.000 0.283 164 S C -0.801 173.849 174.600 0.083 0.000 1.078 164 S CA -0.991 57.242 58.200 0.055 0.000 0.994 164 S CB 0.594 63.829 63.200 0.059 0.000 1.171 164 S HN 0.431 nan 8.310 nan 0.000 0.444 165 E N 3.772 124.023 120.200 0.085 0.000 2.331 165 E HA 0.647 4.997 4.350 -0.001 0.000 0.272 165 E C -0.070 176.607 176.600 0.128 0.000 1.036 165 E CA -0.900 55.575 56.400 0.125 0.000 0.864 165 E CB 1.552 31.325 29.700 0.123 0.000 1.035 165 E HN 0.786 nan 8.360 nan 0.000 0.408 166 I N 0.454 121.123 120.570 0.165 0.000 2.599 166 I HA 0.182 4.352 4.170 -0.001 0.000 0.285 166 I C -0.803 175.392 176.117 0.128 0.000 1.168 166 I CA -0.640 60.720 61.300 0.101 0.000 1.060 166 I CB 1.649 39.691 38.000 0.070 0.000 1.249 166 I HN 0.605 nan 8.210 nan 0.000 0.442 167 Q N 4.960 124.776 119.800 0.027 0.000 2.500 167 Q HA 0.422 4.762 4.340 -0.001 0.000 0.215 167 Q C -1.880 174.060 176.000 -0.099 0.000 1.062 167 Q CA 0.190 55.967 55.803 -0.043 0.000 0.996 167 Q CB 1.029 29.686 28.738 -0.134 0.000 1.239 167 Q HN 0.717 nan 8.270 nan 0.000 0.578 168 Y N -0.305 119.900 120.300 -0.158 0.000 2.480 168 Y HA 0.336 4.885 4.550 -0.001 0.000 0.329 168 Y C -0.806 175.034 175.900 -0.099 0.000 1.127 168 Y CA -1.188 56.854 58.100 -0.096 0.000 1.037 168 Y CB 1.719 40.136 38.460 -0.071 0.000 1.320 168 Y HN 0.384 nan 8.280 nan 0.000 0.446 169 K N 4.120 124.569 120.400 0.082 0.000 2.138 169 K HA 0.627 4.946 4.320 -0.001 0.000 0.263 169 K C -0.979 175.672 176.600 0.084 0.000 0.965 169 K CA -0.483 55.834 56.287 0.049 0.000 0.868 169 K CB 2.011 34.521 32.500 0.016 0.000 1.083 169 K HN 0.625 nan 8.250 nan 0.000 0.443 170 I N 3.437 124.064 120.570 0.096 0.000 2.498 170 I HA 0.217 4.387 4.170 -0.001 0.000 0.290 170 I C -0.881 175.294 176.117 0.097 0.000 1.032 170 I CA -1.131 60.237 61.300 0.114 0.000 1.073 170 I CB 1.698 39.801 38.000 0.172 0.000 1.251 170 I HN 0.195 nan 8.210 nan 0.000 0.426 171 L N 5.694 126.959 121.223 0.070 0.000 2.297 171 L HA 0.214 4.553 4.340 -0.001 0.000 0.277 171 L C 1.503 178.400 176.870 0.045 0.000 1.040 171 L CA -0.058 54.809 54.840 0.046 0.000 0.867 171 L CB 1.037 43.115 42.059 0.032 0.000 1.244 171 L HN 0.733 nan 8.230 nan 0.000 0.433 172 T N -1.083 113.495 114.554 0.040 0.000 2.802 172 T HA -0.227 4.122 4.350 -0.001 0.000 0.269 172 T C 1.351 176.031 174.700 -0.035 0.000 1.062 172 T CA 1.417 63.532 62.100 0.025 0.000 1.133 172 T CB 0.057 68.882 68.868 -0.073 0.000 0.852 172 T HN 0.488 nan 8.240 nan 0.000 0.485 173 Q N 1.969 121.742 119.800 -0.044 0.000 2.010 173 Q HA 0.137 4.476 4.340 -0.001 0.000 0.215 173 Q C 1.231 177.213 176.000 -0.030 0.000 0.984 173 Q CA 0.768 56.528 55.803 -0.072 0.000 0.853 173 Q CB -0.396 28.301 28.738 -0.068 0.000 0.922 173 Q HN 0.778 nan 8.270 nan 0.000 0.478 174 K N 2.212 122.608 120.400 -0.007 0.000 2.146 174 K HA 0.192 4.512 4.320 -0.001 0.000 0.220 174 K C -0.415 176.188 176.600 0.005 0.000 1.227 174 K CA 0.158 56.444 56.287 -0.001 0.000 1.185 174 K CB -0.332 32.171 32.500 0.005 0.000 1.333 174 K HN 0.156 nan 8.250 nan 0.000 0.242 175 E N 1.041 121.243 120.200 0.002 0.000 2.650 175 E HA 0.029 4.378 4.350 -0.001 0.000 0.297 175 E C -1.955 174.648 176.600 0.006 0.000 1.131 175 E CA -0.514 55.891 56.400 0.009 0.000 0.913 175 E CB 0.762 30.475 29.700 0.022 0.000 1.181 175 E HN 0.216 nan 8.360 nan 0.000 0.440 176 D N 2.737 123.139 120.400 0.003 0.000 3.035 176 D HA 0.304 4.943 4.640 -0.001 0.000 0.290 176 D C -0.486 175.814 176.300 -0.001 0.000 1.360 176 D CA -0.040 53.960 54.000 0.000 0.000 0.862 176 D CB 0.444 41.241 40.800 -0.005 0.000 1.078 176 D HN 0.440 nan 8.370 nan 0.000 0.487 177 D N -1.128 119.276 120.400 0.006 0.000 2.463 177 D HA 0.109 4.749 4.640 -0.001 0.000 0.237 177 D C 0.401 176.701 176.300 -0.000 0.000 1.013 177 D CA 0.292 54.288 54.000 -0.008 0.000 0.910 177 D CB 0.297 41.093 40.800 -0.007 0.000 1.080 177 D HN 0.242 nan 8.370 nan 0.000 0.498 178 c N 2.056 120.685 118.600 0.047 0.000 2.422 178 c HA 0.610 5.180 4.570 -0.001 0.000 0.364 178 c C 0.211 174.356 174.090 0.091 0.000 1.251 178 c CA -0.623 55.773 56.329 0.112 0.000 2.441 178 c CB 0.932 43.570 42.510 0.214 0.000 2.393 178 c HN 0.428 nan 8.230 nan 0.000 0.606 179 D N -0.176 120.318 120.400 0.156 0.000 2.692 179 D HA 0.080 4.720 4.640 -0.001 0.000 0.303 179 D C 0.024 176.445 176.300 0.202 0.000 1.278 179 D CA -0.412 53.652 54.000 0.107 0.000 0.852 179 D CB 0.471 41.299 40.800 0.046 0.000 1.375 179 D HN 0.327 nan 8.370 nan 0.000 0.453 180 E N -0.146 120.128 120.200 0.123 0.000 2.284 180 E HA -0.116 4.233 4.350 -0.001 0.000 0.200 180 E C 1.617 178.371 176.600 0.257 0.000 1.008 180 E CA 1.172 57.661 56.400 0.149 0.000 0.829 180 E CB 0.093 29.839 29.700 0.076 0.000 0.744 180 E HN 0.438 nan 8.360 nan 0.000 0.491 181 I N -0.063 120.609 120.570 0.170 0.000 2.962 181 I HA -0.035 4.135 4.170 -0.001 0.000 0.246 181 I C 1.698 177.676 176.117 -0.232 0.000 1.091 181 I CA 0.716 62.075 61.300 0.099 0.000 1.469 181 I CB -0.867 37.186 38.000 0.088 0.000 1.324 181 I HN 0.100 nan 8.210 nan 0.000 0.461 182 Q N -0.019 119.571 119.800 -0.349 0.000 3.207 182 Q HA 0.580 4.920 4.340 -0.001 0.000 0.224 182 Q C -1.023 174.674 176.000 -0.505 0.000 1.062 182 Q CA -0.537 54.862 55.803 -0.674 0.000 0.789 182 Q CB 2.286 30.621 28.738 -0.673 0.000 2.631 182 Q HN 0.253 nan 8.270 nan 0.000 0.409 183 c N -0.359 117.997 118.600 -0.406 0.000 3.284 183 c HA 0.492 5.062 4.570 -0.001 0.000 0.338 183 c C -1.442 172.501 174.090 -0.244 0.000 1.237 183 c CA -0.746 55.473 56.329 -0.183 0.000 1.276 183 c CB 2.308 44.776 42.510 -0.070 0.000 1.601 183 c HN 0.740 nan 8.230 nan 0.000 0.494 184 Q N 0.904 120.612 119.800 -0.154 0.000 2.496 184 Q HA 0.868 5.207 4.340 -0.001 0.000 0.286 184 Q C -1.196 174.721 176.000 -0.137 0.000 1.103 184 Q CA -0.775 54.930 55.803 -0.162 0.000 0.813 184 Q CB 2.700 31.364 28.738 -0.123 0.000 1.444 184 Q HN 0.790 nan 8.270 nan 0.000 0.443 185 L N 0.415 121.543 121.223 -0.157 0.000 2.929 185 L HA 0.513 4.852 4.340 -0.001 0.000 0.246 185 L C -1.346 175.405 176.870 -0.199 0.000 0.960 185 L CA -0.250 54.484 54.840 -0.175 0.000 1.056 185 L CB 0.994 42.912 42.059 -0.234 0.000 1.437 185 L HN 0.808 nan 8.230 nan 0.000 0.514 186 A N 4.589 127.321 122.820 -0.146 0.000 2.313 186 A HA 0.839 5.159 4.320 -0.001 0.000 0.261 186 A C -0.417 177.072 177.584 -0.158 0.000 1.090 186 A CA -0.112 51.843 52.037 -0.136 0.000 0.807 186 A CB 0.560 19.508 19.000 -0.087 0.000 1.055 186 A HN 0.628 nan 8.150 nan 0.000 0.492 187 I N 0.944 121.421 120.570 -0.155 0.000 2.752 187 I HA 0.349 4.519 4.170 -0.001 0.000 0.295 187 I C -2.554 173.495 176.117 -0.112 0.000 1.219 187 I CA -1.972 59.241 61.300 -0.144 0.000 1.030 187 I CB 2.979 40.831 38.000 -0.248 0.000 1.259 187 I HN 0.490 nan 8.210 nan 0.000 0.423 188 P HA 0.133 nan 4.420 nan 0.000 0.284 188 P C -0.334 176.933 177.300 -0.056 0.000 1.253 188 P CA -0.286 62.792 63.100 -0.036 0.000 0.800 188 P CB 1.428 33.132 31.700 0.006 0.000 0.961 189 V N 2.600 122.492 119.914 -0.036 0.000 2.399 189 V HA -0.041 4.079 4.120 -0.001 0.000 0.245 189 V C 1.475 177.635 176.094 0.110 0.000 1.089 189 V CA 0.619 62.926 62.300 0.012 0.000 1.196 189 V CB -1.414 30.439 31.823 0.049 0.000 1.221 189 V HN 0.667 nan 8.190 nan 0.000 0.482 190 S N 3.978 119.781 115.700 0.172 0.000 2.580 190 S HA 0.205 4.675 4.470 -0.001 0.000 0.274 190 S C 0.911 175.637 174.600 0.210 0.000 1.329 190 S CA -0.038 58.284 58.200 0.202 0.000 1.036 190 S CB 0.527 63.850 63.200 0.205 0.000 0.919 190 S HN 0.985 nan 8.310 nan 0.000 0.515 191 S N 3.141 118.912 115.700 0.118 0.000 3.317 191 S HA -0.177 4.292 4.470 -0.001 0.000 0.358 191 S C 0.627 175.255 174.600 0.047 0.000 0.945 191 S CA 0.672 58.916 58.200 0.073 0.000 1.279 191 S CB -1.924 61.314 63.200 0.064 0.000 0.905 191 S HN 1.031 nan 8.310 nan 0.000 0.507 192 L N -0.294 120.959 121.223 0.050 0.000 4.173 192 L HA -0.335 4.005 4.340 -0.001 0.000 0.475 192 L C 0.529 177.386 176.870 -0.021 0.000 1.115 192 L CA 0.844 55.698 54.840 0.023 0.000 0.702 192 L CB -1.244 40.824 42.059 0.014 0.000 1.615 192 L HN 0.635 nan 8.230 nan 0.000 0.803 193 N N -1.521 117.139 118.700 -0.067 0.000 2.538 193 N HA 0.469 5.208 4.740 -0.001 0.000 0.292 193 N C 0.453 175.831 175.510 -0.220 0.000 1.262 193 N CA -0.216 52.717 53.050 -0.195 0.000 0.976 193 N CB 1.000 39.258 38.487 -0.382 0.000 1.161 193 N HN 0.079 nan 8.380 nan 0.000 0.598 194 S N -0.694 114.846 115.700 -0.267 0.000 3.393 194 S HA 0.102 4.571 4.470 -0.001 0.000 0.209 194 S C -0.152 174.311 174.600 -0.229 0.000 0.897 194 S CA -0.106 57.991 58.200 -0.173 0.000 0.825 194 S CB 0.082 63.227 63.200 -0.091 0.000 0.898 194 S HN 0.429 nan 8.310 nan 0.000 0.615 195 Q N 0.772 120.446 119.800 -0.211 0.000 2.307 195 Q HA 0.373 4.713 4.340 -0.001 0.000 0.259 195 Q C -1.653 174.220 176.000 -0.213 0.000 0.998 195 Q CA 0.086 55.807 55.803 -0.137 0.000 0.923 195 Q CB 0.580 29.281 28.738 -0.063 0.000 1.196 195 Q HN 0.425 nan 8.270 nan 0.000 0.416 196 Y N 0.633 120.944 120.300 0.017 0.000 2.420 196 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 196 Y C -0.210 175.704 175.900 0.022 0.000 1.094 196 Y CA -0.840 57.273 58.100 0.023 0.000 1.126 196 Y CB 1.507 39.977 38.460 0.017 0.000 1.217 196 Y HN 0.516 nan 8.280 nan 0.000 0.462 197 c N 3.227 121.950 118.600 0.205 0.000 2.442 197 c HA 0.578 5.148 4.570 -0.001 0.000 0.335 197 c C -0.538 173.623 174.090 0.120 0.000 1.134 197 c CA -1.139 55.265 56.329 0.125 0.000 1.344 197 c CB -0.092 42.469 42.510 0.085 0.000 1.956 197 c HN 0.537 nan 8.230 nan 0.000 0.438 198 V N 3.775 123.742 119.914 0.089 0.000 2.539 198 V HA 0.850 4.970 4.120 -0.001 0.000 0.292 198 V C 0.151 176.298 176.094 0.088 0.000 1.045 198 V CA -0.063 62.285 62.300 0.080 0.000 0.945 198 V CB 1.835 33.673 31.823 0.025 0.000 0.993 198 V HN 1.004 nan 8.190 nan 0.000 0.464 199 S N 1.410 117.190 115.700 0.134 0.000 2.570 199 S HA 0.975 5.445 4.470 -0.001 0.000 0.270 199 S C -0.709 174.040 174.600 0.249 0.000 1.149 199 S CA -0.413 57.875 58.200 0.146 0.000 0.837 199 S CB 2.124 65.383 63.200 0.099 0.000 1.124 199 S HN 1.664 nan 8.310 nan 0.000 0.465 200 A N 0.987 123.948 122.820 0.234 0.000 2.594 200 A HA 0.738 5.057 4.320 -0.001 0.000 0.296 200 A C -1.374 176.376 177.584 0.276 0.000 1.056 200 A CA -0.886 51.319 52.037 0.280 0.000 0.693 200 A CB 1.264 20.334 19.000 0.116 0.000 1.278 200 A HN 1.006 nan 8.150 nan 0.000 0.408 201 E N 1.033 121.442 120.200 0.348 0.000 2.336 201 E HA 0.718 5.068 4.350 -0.001 0.000 0.267 201 E C 0.073 176.884 176.600 0.351 0.000 0.906 201 E CA -0.897 55.685 56.400 0.305 0.000 0.781 201 E CB 2.180 32.041 29.700 0.268 0.000 1.261 201 E HN 0.948 nan 8.360 nan 0.000 0.436 202 G N 0.456 109.419 108.800 0.271 0.000 2.389 202 G HA2 0.483 4.442 3.960 -0.001 0.000 0.328 202 G HA3 0.483 4.442 3.960 -0.001 0.000 0.328 202 G C -0.911 173.999 174.900 0.016 0.000 1.133 202 G CA -0.681 44.475 45.100 0.093 0.000 0.891 202 G HN 0.289 nan 8.290 nan 0.000 0.485 203 V N 2.780 122.653 119.914 -0.069 0.000 2.417 203 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 203 V C 0.298 176.359 176.094 -0.055 0.000 1.024 203 V CA -0.591 61.689 62.300 -0.033 0.000 0.861 203 V CB 1.291 33.100 31.823 -0.022 0.000 0.985 203 V HN 0.576 nan 8.190 nan 0.000 0.436 204 L N 3.481 124.688 121.223 -0.026 0.000 2.418 204 L HA 0.420 4.759 4.340 -0.001 0.000 0.265 204 L C 0.555 177.404 176.870 -0.035 0.000 1.143 204 L CA -0.484 54.342 54.840 -0.022 0.000 0.809 204 L CB 0.595 42.663 42.059 0.015 0.000 1.124 204 L HN 0.679 nan 8.230 nan 0.000 0.456 205 H N 0.526 119.460 119.070 -0.227 0.000 2.801 205 H HA 0.090 4.646 4.556 -0.001 0.000 0.377 205 H C 0.988 176.174 175.328 -0.238 0.000 1.304 205 H CA 0.847 56.704 56.048 -0.319 0.000 1.451 205 H CB 0.751 30.108 29.762 -0.676 0.000 1.474 205 H HN 0.403 nan 8.280 nan 0.000 0.620 206 V N -0.118 119.433 119.914 -0.606 0.000 0.629 206 V HA -0.495 3.624 4.120 -0.001 0.000 0.092 206 V C 2.022 177.742 176.094 -0.624 0.000 1.516 206 V CA 2.374 64.265 62.300 -0.683 0.000 3.288 206 V CB -1.489 29.724 31.823 -1.017 0.000 0.553 206 V HN 0.839 nan 8.190 nan 0.000 0.561 207 W N 1.001 122.215 121.300 -0.144 0.000 2.658 207 W HA 0.391 5.050 4.660 -0.001 0.000 0.263 207 W C 1.812 178.261 176.519 -0.117 0.000 1.274 207 W CA 1.324 58.594 57.345 -0.125 0.000 1.343 207 W CB -0.470 28.915 29.460 -0.125 0.000 1.106 207 W HN 0.997 nan 8.180 nan 0.000 0.615 208 G N 1.560 110.390 108.800 0.050 0.000 2.272 208 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.280 208 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.280 208 G C -0.278 174.640 174.900 0.030 0.000 1.067 208 G CA 0.034 45.135 45.100 0.002 0.000 0.902 208 G HN -0.006 nan 8.290 nan 0.000 0.500 209 V N 1.264 121.205 119.914 0.045 0.000 2.488 209 V HA 0.425 4.545 4.120 -0.001 0.000 0.277 209 V C 1.219 177.319 176.094 0.011 0.000 1.046 209 V CA 0.276 62.584 62.300 0.015 0.000 0.986 209 V CB 1.092 32.902 31.823 -0.021 0.000 0.989 209 V HN 0.483 nan 8.190 nan 0.000 0.475 210 T N 3.541 118.107 114.554 0.021 0.000 2.899 210 T HA 0.355 4.705 4.350 -0.001 0.000 0.295 210 T C 0.621 175.346 174.700 0.041 0.000 1.033 210 T CA -0.322 61.803 62.100 0.043 0.000 1.084 210 T CB 0.976 69.883 68.868 0.066 0.000 0.979 210 T HN 0.929 nan 8.240 nan 0.000 0.532 211 T N -0.115 114.479 114.554 0.066 0.000 2.814 211 T HA 0.326 4.675 4.350 -0.001 0.000 0.284 211 T C 0.052 174.801 174.700 0.081 0.000 0.998 211 T CA -1.042 61.098 62.100 0.067 0.000 0.935 211 T CB 0.396 69.329 68.868 0.109 0.000 1.167 211 T HN 0.562 nan 8.240 nan 0.000 0.545 212 E N 0.804 121.050 120.200 0.078 0.000 2.360 212 E HA 0.137 4.486 4.350 -0.001 0.000 0.269 212 E C -0.202 176.462 176.600 0.107 0.000 1.022 212 E CA -0.390 56.062 56.400 0.087 0.000 0.887 212 E CB 0.825 30.581 29.700 0.095 0.000 0.990 212 E HN 0.466 nan 8.360 nan 0.000 0.426 213 K N 2.359 122.814 120.400 0.092 0.000 2.349 213 K HA 0.044 4.363 4.320 -0.001 0.000 0.288 213 K C -0.014 176.635 176.600 0.081 0.000 1.058 213 K CA -0.278 56.066 56.287 0.095 0.000 0.953 213 K CB 0.571 33.096 32.500 0.042 0.000 0.997 213 K HN 0.539 nan 8.250 nan 0.000 0.477 214 S N 3.777 119.535 115.700 0.096 0.000 2.566 214 S HA 0.067 4.537 4.470 -0.001 0.000 0.280 214 S C 0.133 174.767 174.600 0.057 0.000 1.343 214 S CA -0.506 57.742 58.200 0.080 0.000 1.036 214 S CB 0.796 64.046 63.200 0.082 0.000 0.866 214 S HN 0.498 nan 8.310 nan 0.000 0.526 215 K N 1.802 122.232 120.400 0.050 0.000 2.258 215 K HA 0.206 4.526 4.320 -0.001 0.000 0.264 215 K C 0.561 177.183 176.600 0.038 0.000 1.007 215 K CA -0.115 56.194 56.287 0.036 0.000 0.941 215 K CB 0.205 32.723 32.500 0.030 0.000 0.966 215 K HN 0.758 nan 8.250 nan 0.000 0.480 216 E N 0.468 120.686 120.200 0.031 0.000 2.418 216 E HA 0.034 4.384 4.350 -0.001 0.000 0.261 216 E C -0.648 175.975 176.600 0.038 0.000 1.070 216 E CA -0.004 56.419 56.400 0.037 0.000 0.931 216 E CB 1.098 30.817 29.700 0.032 0.000 0.954 216 E HN 0.210 nan 8.360 nan 0.000 0.439 217 V N 4.079 124.020 119.914 0.044 0.000 2.439 217 V HA 0.187 4.307 4.120 -0.001 0.000 0.277 217 V C -0.388 175.734 176.094 0.048 0.000 1.008 217 V CA -0.604 61.720 62.300 0.040 0.000 0.846 217 V CB 0.178 32.025 31.823 0.039 0.000 1.031 217 V HN 0.750 nan 8.190 nan 0.000 0.441 218 c N 5.854 124.482 118.600 0.047 0.000 2.480 218 c HA 0.719 5.289 4.570 -0.001 0.000 0.344 218 c C 0.472 174.598 174.090 0.060 0.000 1.380 218 c CA -0.316 56.049 56.329 0.059 0.000 2.386 218 c CB 1.133 43.671 42.510 0.047 0.000 2.210 218 c HN 0.936 nan 8.230 nan 0.000 0.640 219 I N -1.241 119.376 120.570 0.080 0.000 3.524 219 I HA 0.360 4.530 4.170 -0.001 0.000 0.312 219 I C 0.341 176.504 176.117 0.077 0.000 1.203 219 I CA -0.113 61.233 61.300 0.077 0.000 0.974 219 I CB 2.129 40.186 38.000 0.094 0.000 1.352 219 I HN 0.601 nan 8.210 nan 0.000 0.475 220 T N 2.032 116.632 114.554 0.076 0.000 3.186 220 T HA 0.404 4.754 4.350 -0.001 0.000 0.292 220 T C 0.336 175.072 174.700 0.060 0.000 0.915 220 T CA 0.770 62.901 62.100 0.051 0.000 0.902 220 T CB -0.442 68.441 68.868 0.025 0.000 1.192 220 T HN 1.081 nan 8.240 nan 0.000 0.563 221 I N 0.000 120.633 120.570 0.105 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 221 I CA 0.000 61.370 61.300 0.116 0.000 1.566 221 I CB 0.000 38.119 38.000 0.199 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494