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 3b6y_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLKEVMVLNA TESFVYEPKE QKKMFHATVA TENEVFRVKV FNIDLKEKFT DATA SEQUENCE PKKIIAIANY VCRNGFLEVY PFTLVADVNA DRNMEIPKGL IRSASVTPKI DATA SEQUENCE NQLCSQTKGS FVNGVFEVHK KNVRGEFTYY EIQDNTGKME VVVHGRLTTI DATA SEQUENCE NCEEGDKLKL TCFELAPKSG XTGELRSVIH SHIKVI 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.320 176.300 0.034 0.000 2.045 6 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 6 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 7 L N 2.262 123.510 121.223 0.041 0.000 2.433 7 L HA 0.261 4.601 4.340 -0.001 0.000 0.275 7 L C -0.007 176.907 176.870 0.072 0.000 1.128 7 L CA 0.664 55.539 54.840 0.058 0.000 0.875 7 L CB 0.609 42.687 42.059 0.031 0.000 1.171 7 L HN 0.004 nan 8.230 nan 0.000 0.463 8 K N 4.676 125.128 120.400 0.086 0.000 2.307 8 K HA 0.322 4.642 4.320 -0.001 0.000 0.263 8 K C -0.725 175.874 176.600 -0.002 0.000 0.973 8 K CA -0.566 55.737 56.287 0.027 0.000 0.846 8 K CB 1.192 33.660 32.500 -0.054 0.000 1.100 8 K HN 0.550 nan 8.250 nan 0.000 0.438 9 E N 2.702 122.902 120.200 -0.000 0.000 2.174 9 E HA 0.255 4.605 4.350 -0.001 0.000 0.282 9 E C -0.728 175.866 176.600 -0.010 0.000 0.992 9 E CA -0.798 55.595 56.400 -0.012 0.000 0.803 9 E CB 1.637 31.335 29.700 -0.004 0.000 1.090 9 E HN 0.358 nan 8.360 nan 0.000 0.396 10 V N 0.156 120.053 119.914 -0.028 0.000 3.007 10 V HA 0.544 4.664 4.120 -0.001 0.000 0.311 10 V C -0.556 175.527 176.094 -0.017 0.000 1.120 10 V CA -1.201 61.094 62.300 -0.007 0.000 0.980 10 V CB 1.970 33.787 31.823 -0.010 0.000 1.033 10 V HN 0.708 nan 8.190 nan 0.000 0.429 11 M N 3.090 122.695 119.600 0.009 0.000 2.209 11 M HA 0.594 5.074 4.480 -0.001 0.000 0.355 11 M C -0.967 175.347 176.300 0.023 0.000 1.171 11 M CA -0.626 54.676 55.300 0.003 0.000 1.069 11 M CB 1.592 34.199 32.600 0.011 0.000 1.622 11 M HN 0.720 nan 8.290 nan 0.000 0.459 12 V N 6.759 126.680 119.914 0.012 0.000 2.439 12 V HA -0.020 4.099 4.120 -0.001 0.000 0.271 12 V C 0.826 176.958 176.094 0.064 0.000 1.040 12 V CA -0.189 62.148 62.300 0.061 0.000 1.002 12 V CB 0.640 32.499 31.823 0.060 0.000 1.000 12 V HN 0.881 nan 8.190 nan 0.000 0.477 13 L N 4.395 125.667 121.223 0.081 0.000 2.168 13 L HA 0.219 4.558 4.340 -0.001 0.000 0.203 13 L C 1.043 177.952 176.870 0.064 0.000 1.078 13 L CA 1.079 55.956 54.840 0.062 0.000 0.780 13 L CB -0.614 41.479 42.059 0.057 0.000 0.939 13 L HN 0.982 nan 8.230 nan 0.000 0.451 14 N N -1.442 117.313 118.700 0.091 0.000 2.961 14 N HA 0.578 5.318 4.740 -0.001 0.000 0.245 14 N C -1.363 174.220 175.510 0.121 0.000 1.404 14 N CA -0.442 52.658 53.050 0.084 0.000 0.880 14 N CB 2.299 40.824 38.487 0.063 0.000 1.461 14 N HN -0.091 nan 8.380 nan 0.000 0.510 15 A N 0.339 123.215 122.820 0.094 0.000 2.547 15 A HA 0.640 4.960 4.320 -0.001 0.000 0.297 15 A C -0.054 177.561 177.584 0.051 0.000 1.056 15 A CA -0.488 51.616 52.037 0.112 0.000 0.688 15 A CB 1.222 20.273 19.000 0.085 0.000 1.282 15 A HN 0.824 nan 8.150 nan 0.000 0.400 16 T N -0.058 114.545 114.554 0.082 0.000 2.754 16 T HA 0.489 4.839 4.350 -0.001 0.000 0.286 16 T C 0.342 175.024 174.700 -0.030 0.000 0.997 16 T CA -0.194 61.911 62.100 0.008 0.000 0.982 16 T CB 0.277 69.071 68.868 -0.123 0.000 1.027 16 T HN 0.809 nan 8.240 nan 0.000 0.529 17 E N 0.681 120.879 120.200 -0.004 0.000 2.425 17 E HA 0.159 4.508 4.350 -0.001 0.000 0.258 17 E C -0.052 176.620 176.600 0.119 0.000 1.151 17 E CA -0.524 55.893 56.400 0.029 0.000 0.958 17 E CB 0.283 30.047 29.700 0.106 0.000 0.968 17 E HN 0.564 nan 8.360 nan 0.000 0.451 18 S N 0.464 116.217 115.700 0.090 0.000 2.586 18 S HA 0.582 5.052 4.470 -0.001 0.000 0.274 18 S C -0.864 173.877 174.600 0.236 0.000 1.281 18 S CA -0.748 57.513 58.200 0.101 0.000 1.035 18 S CB -0.164 63.046 63.200 0.017 0.000 0.962 18 S HN 0.452 nan 8.310 nan 0.000 0.512 19 F N 0.978 120.987 119.950 0.097 0.000 2.693 19 F HA 0.644 5.170 4.527 -0.001 0.000 0.309 19 F C -1.437 174.445 175.800 0.137 0.000 1.129 19 F CA -1.383 56.691 58.000 0.124 0.000 0.948 19 F CB 0.580 39.694 39.000 0.190 0.000 1.315 19 F HN 0.247 nan 8.300 nan 0.000 0.447 20 V N 3.086 123.159 119.914 0.265 0.000 2.488 20 V HA 0.081 4.201 4.120 -0.001 0.000 0.277 20 V C 0.137 176.393 176.094 0.270 0.000 1.046 20 V CA 0.064 62.440 62.300 0.126 0.000 0.986 20 V CB 0.246 32.109 31.823 0.067 0.000 0.989 20 V HN 0.946 nan 8.190 nan 0.000 0.475 21 Y N 1.636 122.012 120.300 0.127 0.000 2.483 21 Y HA 0.506 5.056 4.550 -0.001 0.000 0.258 21 Y C 0.775 176.752 175.900 0.129 0.000 1.083 21 Y CA -0.308 57.911 58.100 0.200 0.000 1.283 21 Y CB 0.604 39.209 38.460 0.242 0.000 1.178 21 Y HN 0.465 nan 8.280 nan 0.000 0.515 22 E N 3.645 123.503 120.200 -0.570 0.000 2.207 22 E HA 0.259 4.608 4.350 -0.001 0.000 0.250 22 E C -2.200 174.274 176.600 -0.211 0.000 0.890 22 E CA -2.560 53.639 56.400 -0.334 0.000 0.749 22 E CB 1.792 31.245 29.700 -0.413 0.000 1.193 22 E HN 0.100 nan 8.360 nan 0.000 0.423 23 P HA -0.099 nan 4.420 nan 0.000 0.217 23 P C 0.777 178.044 177.300 -0.054 0.000 1.151 23 P CA 0.941 64.008 63.100 -0.056 0.000 0.828 23 P CB 0.598 32.283 31.700 -0.024 0.000 0.788 24 K N -0.280 120.088 120.400 -0.052 0.000 2.097 24 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 24 K C 1.703 178.278 176.600 -0.043 0.000 1.050 24 K CA 0.928 57.192 56.287 -0.038 0.000 0.938 24 K CB -0.032 32.451 32.500 -0.028 0.000 0.718 24 K HN 0.104 nan 8.250 nan 0.000 0.442 25 E N 0.456 120.619 120.200 -0.061 0.000 2.501 25 E HA 0.025 4.374 4.350 -0.001 0.000 0.200 25 E C -0.517 176.040 176.600 -0.072 0.000 1.016 25 E CA 0.054 56.420 56.400 -0.057 0.000 0.921 25 E CB 0.842 30.511 29.700 -0.051 0.000 1.034 25 E HN 0.132 nan 8.360 nan 0.000 0.468 26 Q N 0.672 120.419 119.800 -0.088 0.000 2.435 26 Q HA -0.201 4.138 4.340 -0.001 0.000 0.312 26 Q C -0.542 175.386 176.000 -0.119 0.000 1.333 26 Q CA 0.949 56.699 55.803 -0.088 0.000 0.883 26 Q CB -1.872 26.839 28.738 -0.045 0.000 1.170 26 Q HN 0.355 nan 8.270 nan 0.000 0.443 27 K N 1.113 121.377 120.400 -0.226 0.000 2.276 27 K HA 0.369 4.689 4.320 -0.001 0.000 0.283 27 K C 0.516 176.950 176.600 -0.277 0.000 1.044 27 K CA -0.034 56.101 56.287 -0.253 0.000 0.944 27 K CB 1.164 33.440 32.500 -0.372 0.000 1.012 27 K HN 0.053 nan 8.250 nan 0.000 0.472 28 K N 3.067 123.448 120.400 -0.032 0.000 2.238 28 K HA 0.570 4.890 4.320 -0.001 0.000 0.239 28 K C -0.066 176.561 176.600 0.045 0.000 0.987 28 K CA -0.832 55.455 56.287 -0.001 0.000 0.857 28 K CB 1.845 34.327 32.500 -0.031 0.000 1.154 28 K HN 0.628 nan 8.250 nan 0.000 0.439 29 M N -0.328 119.091 119.600 -0.302 0.000 2.721 29 M HA 0.627 5.107 4.480 -0.001 0.000 0.271 29 M C -1.612 174.250 176.300 -0.730 0.000 1.259 29 M CA -0.975 53.917 55.300 -0.679 0.000 0.835 29 M CB 1.833 33.740 32.600 -1.154 0.000 1.689 29 M HN 0.564 nan 8.290 nan 0.000 0.470 30 F N -2.000 117.474 119.950 -0.792 0.000 2.650 30 F HA 0.755 5.282 4.527 -0.001 0.000 0.320 30 F C -1.184 174.218 175.800 -0.664 0.000 1.091 30 F CA -0.906 56.746 58.000 -0.581 0.000 0.962 30 F CB 1.104 39.897 39.000 -0.346 0.000 1.363 30 F HN 0.585 nan 8.300 nan 0.000 0.482 31 H N 0.663 119.691 119.070 -0.070 0.000 2.502 31 H HA 0.852 5.408 4.556 -0.001 0.000 0.338 31 H C -0.789 174.550 175.328 0.018 0.000 1.155 31 H CA -0.305 55.668 56.048 -0.126 0.000 1.237 31 H CB 1.815 31.576 29.762 -0.002 0.000 1.534 31 H HN 1.000 nan 8.280 nan 0.000 0.523 32 A N 1.228 124.112 122.820 0.106 0.000 2.609 32 A HA 0.558 4.878 4.320 -0.001 0.000 0.291 32 A C -0.912 176.773 177.584 0.169 0.000 1.096 32 A CA -0.684 51.449 52.037 0.161 0.000 0.684 32 A CB 1.570 20.681 19.000 0.185 0.000 1.282 32 A HN 0.577 nan 8.150 nan 0.000 0.412 33 T N 1.129 115.787 114.554 0.173 0.000 2.812 33 T HA 0.632 4.982 4.350 -0.001 0.000 0.282 33 T C -0.179 174.616 174.700 0.160 0.000 0.990 33 T CA -0.195 61.993 62.100 0.147 0.000 0.960 33 T CB 0.995 69.924 68.868 0.101 0.000 0.948 33 T HN 1.732 nan 8.240 nan 0.000 0.438 34 V N -0.069 119.949 119.914 0.173 0.000 3.126 34 V HA 1.086 5.205 4.120 -0.001 0.000 0.314 34 V C -0.895 175.298 176.094 0.165 0.000 1.138 34 V CA -1.357 61.038 62.300 0.157 0.000 1.034 34 V CB 1.619 33.533 31.823 0.152 0.000 1.075 34 V HN 1.142 nan 8.190 nan 0.000 0.442 35 A N 1.143 124.042 122.820 0.132 0.000 2.486 35 A HA 0.897 5.216 4.320 -0.001 0.000 0.300 35 A C -0.126 177.532 177.584 0.124 0.000 1.048 35 A CA -0.026 52.090 52.037 0.132 0.000 0.696 35 A CB 1.597 20.635 19.000 0.063 0.000 1.278 35 A HN 1.814 nan 8.150 nan 0.000 0.405 36 T N -0.870 113.778 114.554 0.158 0.000 2.852 36 T HA 0.471 4.820 4.350 -0.001 0.000 0.281 36 T C 0.655 175.395 174.700 0.066 0.000 0.993 36 T CA 0.147 62.315 62.100 0.113 0.000 0.933 36 T CB 0.450 69.413 68.868 0.158 0.000 1.187 36 T HN 0.462 nan 8.240 nan 0.000 0.559 37 E N 0.334 120.564 120.200 0.050 0.000 2.268 37 E HA -0.001 4.348 4.350 -0.001 0.000 0.195 37 E C 1.586 178.198 176.600 0.020 0.000 0.995 37 E CA 0.924 57.342 56.400 0.029 0.000 0.836 37 E CB -0.079 29.636 29.700 0.025 0.000 0.763 37 E HN 0.488 nan 8.360 nan 0.000 0.491 38 N N -0.418 118.298 118.700 0.027 0.000 2.257 38 N HA 0.064 4.803 4.740 -0.001 0.000 0.200 38 N C -0.349 175.140 175.510 -0.035 0.000 1.163 38 N CA 0.171 53.223 53.050 0.005 0.000 0.891 38 N CB 1.124 39.623 38.487 0.019 0.000 1.067 38 N HN 0.116 nan 8.380 nan 0.000 0.497 39 E N 0.461 120.635 120.200 -0.043 0.000 2.321 39 E HA 0.307 4.656 4.350 -0.001 0.000 0.278 39 E C -1.462 175.008 176.600 -0.216 0.000 0.902 39 E CA -0.442 55.837 56.400 -0.201 0.000 0.758 39 E CB 2.307 31.788 29.700 -0.365 0.000 1.213 39 E HN -0.298 nan 8.360 nan 0.000 0.426 40 V N 4.377 124.118 119.914 -0.288 0.000 2.465 40 V HA 0.423 4.542 4.120 -0.001 0.000 0.279 40 V C -0.603 175.268 176.094 -0.371 0.000 1.045 40 V CA -0.152 62.031 62.300 -0.195 0.000 0.938 40 V CB 0.348 32.102 31.823 -0.115 0.000 0.986 40 V HN 0.494 nan 8.190 nan 0.000 0.467 41 F N 3.322 123.250 119.950 -0.037 0.000 2.507 41 F HA 0.603 5.129 4.527 -0.001 0.000 0.325 41 F C 0.586 176.365 175.800 -0.035 0.000 1.116 41 F CA -0.805 57.161 58.000 -0.058 0.000 0.930 41 F CB 1.740 40.698 39.000 -0.070 0.000 1.146 41 F HN 0.302 nan 8.300 nan 0.000 0.447 42 R N 2.003 122.563 120.500 0.100 0.000 2.357 42 R HA 0.680 5.019 4.340 -0.001 0.000 0.296 42 R C -1.193 175.246 176.300 0.233 0.000 1.052 42 R CA -0.660 55.507 56.100 0.111 0.000 0.988 42 R CB 1.421 31.663 30.300 -0.096 0.000 1.025 42 R HN 0.379 nan 8.270 nan 0.000 0.469 43 V N 3.040 123.086 119.914 0.221 0.000 2.604 43 V HA 0.326 4.445 4.120 -0.001 0.000 0.305 43 V C -0.365 175.647 176.094 -0.136 0.000 1.043 43 V CA -0.966 61.368 62.300 0.056 0.000 0.888 43 V CB 2.118 33.934 31.823 -0.011 0.000 0.995 43 V HN 0.665 nan 8.190 nan 0.000 0.429 44 K N 2.888 123.071 120.400 -0.363 0.000 2.339 44 K HA 0.668 4.988 4.320 -0.001 0.000 0.264 44 K C -1.281 174.613 176.600 -1.177 0.000 0.986 44 K CA -0.502 55.243 56.287 -0.904 0.000 0.866 44 K CB 2.035 33.970 32.500 -0.941 0.000 1.103 44 K HN 0.472 nan 8.250 nan 0.000 0.441 45 V N 4.996 123.984 119.914 -1.544 0.000 2.334 45 V HA 0.238 4.358 4.120 -0.001 0.000 0.281 45 V C -0.098 175.146 176.094 -1.416 0.000 1.016 45 V CA -0.472 60.937 62.300 -1.486 0.000 0.832 45 V CB 0.456 31.061 31.823 -2.030 0.000 0.999 45 V HN 0.734 nan 8.190 nan 0.000 0.439 46 F N 1.812 121.281 119.950 -0.800 0.000 2.727 46 F HA 0.306 4.833 4.527 -0.001 0.000 0.302 46 F C 1.198 176.817 175.800 -0.303 0.000 1.097 46 F CA -0.056 57.609 58.000 -0.559 0.000 1.330 46 F CB 0.337 38.964 39.000 -0.622 0.000 1.084 46 F HN 0.451 nan 8.300 nan 0.000 0.578 47 N N 1.550 120.145 118.700 -0.176 0.000 2.621 47 N HA 0.165 4.905 4.740 -0.001 0.000 0.237 47 N C 0.967 176.476 175.510 -0.002 0.000 0.997 47 N CA -0.021 52.998 53.050 -0.051 0.000 0.918 47 N CB 0.560 39.028 38.487 -0.031 0.000 1.122 47 N HN 0.207 nan 8.380 nan 0.000 0.510 48 I N 1.577 122.170 120.570 0.039 0.000 2.423 48 I HA -0.223 3.947 4.170 -0.001 0.000 0.254 48 I C 0.359 176.546 176.117 0.117 0.000 1.151 48 I CA 1.126 62.496 61.300 0.117 0.000 1.421 48 I CB 0.298 38.333 38.000 0.058 0.000 1.079 48 I HN 0.406 nan 8.210 nan 0.000 0.431 49 D N 0.531 120.979 120.400 0.080 0.000 2.350 49 D HA -0.106 4.534 4.640 -0.001 0.000 0.216 49 D C 1.618 177.977 176.300 0.098 0.000 0.968 49 D CA 0.625 54.664 54.000 0.066 0.000 0.894 49 D CB 0.044 40.872 40.800 0.048 0.000 0.909 49 D HN 0.249 nan 8.370 nan 0.000 0.520 50 L N 0.202 121.524 121.223 0.166 0.000 2.612 50 L HA 0.064 4.404 4.340 -0.001 0.000 0.230 50 L C 1.923 179.002 176.870 0.348 0.000 1.140 50 L CA 0.490 55.486 54.840 0.261 0.000 0.896 50 L CB -0.406 41.846 42.059 0.322 0.000 1.065 50 L HN -0.191 nan 8.230 nan 0.000 0.447 51 K N 0.931 121.431 120.400 0.166 0.000 2.044 51 K HA -0.261 4.058 4.320 -0.001 0.000 0.210 51 K C 2.043 178.632 176.600 -0.018 0.000 1.049 51 K CA 1.920 58.144 56.287 -0.106 0.000 0.927 51 K CB 0.059 32.406 32.500 -0.256 0.000 0.713 51 K HN 0.393 nan 8.250 nan 0.000 0.443 52 E N 0.838 121.048 120.200 0.016 0.000 2.118 52 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 52 E C 1.384 178.001 176.600 0.027 0.000 0.992 52 E CA 1.681 58.085 56.400 0.007 0.000 0.804 52 E CB -0.164 29.537 29.700 0.001 0.000 0.741 52 E HN 0.220 nan 8.360 nan 0.000 0.458 53 K N -0.552 119.887 120.400 0.065 0.000 2.209 53 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 53 K C 0.222 176.743 176.600 -0.131 0.000 1.048 53 K CA 0.825 57.097 56.287 -0.026 0.000 0.940 53 K CB -0.168 32.316 32.500 -0.028 0.000 0.729 53 K HN 0.241 nan 8.250 nan 0.000 0.451 54 F N 1.301 121.269 119.950 0.030 0.000 2.753 54 F HA 0.098 4.625 4.527 -0.001 0.000 0.314 54 F C 0.535 176.323 175.800 -0.019 0.000 1.215 54 F CA -0.257 57.774 58.000 0.051 0.000 1.243 54 F CB 0.758 39.880 39.000 0.204 0.000 1.400 54 F HN -0.267 nan 8.300 nan 0.000 0.548 55 T N 1.637 116.228 114.554 0.062 0.000 2.829 55 T HA 0.360 4.710 4.350 -0.001 0.000 0.282 55 T C -2.549 172.165 174.700 0.024 0.000 0.990 55 T CA -2.431 59.685 62.100 0.026 0.000 1.028 55 T CB 0.899 69.764 68.868 -0.005 0.000 0.951 55 T HN -0.099 nan 8.240 nan 0.000 0.460 56 P HA 0.020 nan 4.420 nan 0.000 0.261 56 P C 0.138 177.444 177.300 0.011 0.000 1.165 56 P CA 0.520 63.636 63.100 0.027 0.000 0.759 56 P CB 0.251 31.963 31.700 0.021 0.000 0.772 57 K N -0.637 119.769 120.400 0.011 0.000 3.583 57 K HA -0.198 4.121 4.320 -0.001 0.000 0.287 57 K C 0.326 176.919 176.600 -0.011 0.000 1.269 57 K CA 1.027 57.315 56.287 0.001 0.000 0.998 57 K CB -1.559 30.940 32.500 -0.001 0.000 1.284 57 K HN 0.504 nan 8.250 nan 0.000 0.472 58 K N 1.477 121.864 120.400 -0.021 0.000 2.326 58 K HA 0.195 4.515 4.320 -0.001 0.000 0.275 58 K C 0.252 176.816 176.600 -0.060 0.000 1.018 58 K CA -0.198 56.062 56.287 -0.044 0.000 0.962 58 K CB 0.453 32.915 32.500 -0.063 0.000 0.953 58 K HN -0.038 nan 8.250 nan 0.000 0.475 59 I N 6.465 127.000 120.570 -0.059 0.000 2.321 59 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 59 I C 0.276 176.340 176.117 -0.088 0.000 0.998 59 I CA -0.503 60.761 61.300 -0.060 0.000 1.227 59 I CB 0.270 38.248 38.000 -0.036 0.000 1.368 59 I HN 0.530 nan 8.210 nan 0.000 0.466 60 I N 2.252 122.753 120.570 -0.114 0.000 2.969 60 I HA 0.942 5.112 4.170 -0.001 0.000 0.307 60 I C -0.546 175.510 176.117 -0.101 0.000 1.149 60 I CA -1.040 60.176 61.300 -0.141 0.000 1.008 60 I CB 2.374 40.211 38.000 -0.272 0.000 1.232 60 I HN 0.501 nan 8.210 nan 0.000 0.435 61 A N 5.281 128.056 122.820 -0.076 0.000 2.330 61 A HA 0.906 5.225 4.320 -0.001 0.000 0.327 61 A C -0.723 176.851 177.584 -0.017 0.000 1.155 61 A CA -0.622 51.394 52.037 -0.036 0.000 0.803 61 A CB 0.804 19.794 19.000 -0.017 0.000 1.208 61 A HN 0.687 nan 8.150 nan 0.000 0.477 62 I N 1.466 122.050 120.570 0.023 0.000 2.499 62 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 62 I C 0.102 176.332 176.117 0.187 0.000 1.048 62 I CA -0.396 60.959 61.300 0.092 0.000 1.062 62 I CB 2.063 40.113 38.000 0.083 0.000 1.238 62 I HN 0.735 nan 8.210 nan 0.000 0.426 63 A N 4.302 127.206 122.820 0.141 0.000 2.515 63 A HA 0.691 5.011 4.320 -0.001 0.000 0.296 63 A C -0.164 177.411 177.584 -0.014 0.000 1.094 63 A CA -0.611 51.450 52.037 0.040 0.000 0.718 63 A CB 1.304 20.302 19.000 -0.003 0.000 1.307 63 A HN 0.846 nan 8.150 nan 0.000 0.408 64 N N -0.604 117.974 118.700 -0.203 0.000 2.783 64 N HA -0.168 4.571 4.740 -0.001 0.000 0.247 64 N C -0.544 175.022 175.510 0.092 0.000 1.089 64 N CA 1.408 54.424 53.050 -0.057 0.000 0.690 64 N CB -1.929 36.624 38.487 0.110 0.000 0.991 64 N HN 0.831 nan 8.380 nan 0.000 0.552 65 Y N -1.992 118.396 120.300 0.146 0.000 2.298 65 Y HA 0.675 5.224 4.550 -0.001 0.000 0.329 65 Y C 0.739 176.769 175.900 0.217 0.000 1.293 65 Y CA -1.129 57.057 58.100 0.145 0.000 1.388 65 Y CB 0.566 39.054 38.460 0.046 0.000 1.309 65 Y HN -0.123 nan 8.280 nan 0.000 0.544 66 V N 1.504 121.702 119.914 0.474 0.000 2.472 66 V HA 0.307 4.426 4.120 -0.001 0.000 0.290 66 V C -0.589 175.723 176.094 0.363 0.000 1.037 66 V CA -0.844 61.691 62.300 0.392 0.000 0.908 66 V CB 1.219 33.301 31.823 0.431 0.000 0.985 66 V HN 1.013 nan 8.190 nan 0.000 0.454 67 C N 5.746 125.225 119.300 0.297 0.000 2.298 67 C HA 0.776 5.236 4.460 -0.001 0.000 0.323 67 C C 0.181 175.297 174.990 0.210 0.000 1.284 67 C CA -0.749 58.422 59.018 0.254 0.000 1.577 67 C CB 0.146 28.034 27.740 0.248 0.000 2.249 67 C HN 0.936 nan 8.230 nan 0.000 0.497 68 R N 3.084 123.717 120.500 0.223 0.000 2.536 68 R HA 0.228 4.568 4.340 -0.001 0.000 0.269 68 R C -0.519 175.935 176.300 0.257 0.000 1.113 68 R CA -0.329 55.893 56.100 0.203 0.000 0.948 68 R CB 0.634 31.036 30.300 0.170 0.000 1.237 68 R HN 0.826 nan 8.270 nan 0.000 0.441 69 N N 2.201 121.048 118.700 0.245 0.000 2.708 69 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 69 N C 0.446 176.146 175.510 0.317 0.000 1.097 69 N CA 1.857 55.099 53.050 0.320 0.000 0.710 69 N CB -0.929 37.708 38.487 0.250 0.000 1.032 69 N HN 1.086 nan 8.380 nan 0.000 0.551 70 G N -1.967 106.950 108.800 0.196 0.000 2.160 70 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.251 70 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.251 70 G C -0.109 174.709 174.900 -0.135 0.000 1.008 70 G CA 0.464 45.586 45.100 0.037 0.000 0.724 70 G HN 0.422 nan 8.290 nan 0.000 0.514 71 F N -0.640 119.366 119.950 0.094 0.000 2.538 71 F HA 0.708 5.234 4.527 -0.001 0.000 0.325 71 F C 0.790 176.627 175.800 0.062 0.000 1.066 71 F CA -1.180 56.862 58.000 0.070 0.000 0.946 71 F CB 1.425 40.434 39.000 0.016 0.000 1.199 71 F HN -0.076 nan 8.300 nan 0.000 0.473 72 L N 2.252 123.595 121.223 0.199 0.000 2.276 72 L HA 0.403 4.742 4.340 -0.001 0.000 0.286 72 L C -0.504 176.400 176.870 0.056 0.000 1.061 72 L CA -0.415 54.452 54.840 0.046 0.000 0.807 72 L CB 0.872 42.789 42.059 -0.236 0.000 1.177 72 L HN 0.597 nan 8.230 nan 0.000 0.429 73 E N 2.779 123.045 120.200 0.110 0.000 2.166 73 E HA 0.435 4.785 4.350 -0.001 0.000 0.275 73 E C -1.168 175.401 176.600 -0.052 0.000 0.941 73 E CA -0.725 55.680 56.400 0.009 0.000 0.784 73 E CB 2.817 32.597 29.700 0.135 0.000 1.115 73 E HN 0.232 nan 8.360 nan 0.000 0.399 74 V N 4.328 124.071 119.914 -0.285 0.000 2.328 74 V HA 0.313 4.432 4.120 -0.001 0.000 0.278 74 V C -1.015 174.815 176.094 -0.440 0.000 1.021 74 V CA -0.499 61.644 62.300 -0.261 0.000 0.838 74 V CB -0.259 31.431 31.823 -0.220 0.000 0.999 74 V HN 0.589 nan 8.190 nan 0.000 0.447 75 Y N 4.733 124.821 120.300 -0.353 0.000 2.659 75 Y HA 0.435 4.985 4.550 -0.001 0.000 0.333 75 Y C -1.559 174.044 175.900 -0.495 0.000 1.064 75 Y CA -2.150 55.656 58.100 -0.490 0.000 1.141 75 Y CB 1.338 39.254 38.460 -0.907 0.000 1.316 75 Y HN 0.328 nan 8.280 nan 0.000 0.509 76 P HA -0.216 nan 4.420 nan 0.000 0.217 76 P C 0.946 178.219 177.300 -0.044 0.000 1.148 76 P CA 1.832 64.894 63.100 -0.064 0.000 0.834 76 P CB -0.171 31.545 31.700 0.026 0.000 0.783 77 F N -2.799 117.201 119.950 0.084 0.000 2.802 77 F HA 0.162 4.689 4.527 -0.001 0.000 0.300 77 F C 0.348 176.178 175.800 0.050 0.000 1.168 77 F CA -0.101 57.925 58.000 0.043 0.000 1.433 77 F CB -1.750 37.253 39.000 0.005 0.000 1.115 77 F HN -0.308 nan 8.300 nan 0.000 0.582 78 T N 3.371 117.874 114.554 -0.084 0.000 2.817 78 T HA 0.359 4.708 4.350 -0.001 0.000 0.293 78 T C -0.472 174.253 174.700 0.042 0.000 0.964 78 T CA -0.457 61.650 62.100 0.012 0.000 1.085 78 T CB 1.609 70.453 68.868 -0.039 0.000 0.921 78 T HN 0.147 nan 8.240 nan 0.000 0.502 79 L N 5.516 126.777 121.223 0.063 0.000 2.281 79 L HA 0.515 4.854 4.340 -0.001 0.000 0.285 79 L C -0.862 176.038 176.870 0.050 0.000 1.074 79 L CA -0.088 54.782 54.840 0.049 0.000 0.817 79 L CB 0.526 42.610 42.059 0.041 0.000 1.168 79 L HN 0.426 nan 8.230 nan 0.000 0.434 80 V N 5.866 125.802 119.914 0.037 0.000 2.376 80 V HA 0.846 4.965 4.120 -0.001 0.000 0.287 80 V C 0.081 176.168 176.094 -0.011 0.000 1.015 80 V CA -0.217 62.091 62.300 0.013 0.000 0.834 80 V CB 0.951 32.796 31.823 0.037 0.000 1.001 80 V HN 0.992 nan 8.190 nan 0.000 0.428 81 A N 3.423 126.226 122.820 -0.028 0.000 2.384 81 A HA 0.725 5.045 4.320 -0.001 0.000 0.312 81 A C -0.638 176.916 177.584 -0.050 0.000 1.113 81 A CA -0.696 51.324 52.037 -0.028 0.000 0.779 81 A CB 1.210 20.202 19.000 -0.013 0.000 1.307 81 A HN 0.683 nan 8.150 nan 0.000 0.436 82 D N 0.364 120.739 120.400 -0.041 0.000 2.341 82 D HA 0.434 5.074 4.640 -0.001 0.000 0.245 82 D C -0.618 175.662 176.300 -0.034 0.000 1.106 82 D CA 0.456 54.429 54.000 -0.045 0.000 0.905 82 D CB 1.579 42.356 40.800 -0.037 0.000 1.202 82 D HN 0.188 nan 8.370 nan 0.000 0.426 83 V N 2.887 122.779 119.914 -0.036 0.000 2.513 83 V HA 0.185 4.304 4.120 -0.001 0.000 0.299 83 V C 0.509 176.590 176.094 -0.021 0.000 1.035 83 V CA -1.041 61.243 62.300 -0.026 0.000 0.889 83 V CB 1.830 33.636 31.823 -0.028 0.000 0.988 83 V HN 0.442 nan 8.190 nan 0.000 0.440 84 N N 2.155 120.846 118.700 -0.015 0.000 2.453 84 N HA 0.269 5.009 4.740 -0.001 0.000 0.253 84 N C 1.147 176.650 175.510 -0.011 0.000 1.252 84 N CA 0.548 53.591 53.050 -0.012 0.000 0.917 84 N CB 1.640 40.122 38.487 -0.008 0.000 1.117 84 N HN 0.811 nan 8.380 nan 0.000 0.442 85 A N 2.039 124.853 122.820 -0.010 0.000 1.978 85 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 85 A C 1.054 178.634 177.584 -0.007 0.000 1.170 85 A CA 1.902 53.933 52.037 -0.009 0.000 0.636 85 A CB -0.601 18.394 19.000 -0.008 0.000 0.810 85 A HN 0.833 nan 8.150 nan 0.000 0.448 86 D N -1.060 119.337 120.400 -0.005 0.000 2.392 86 D HA -0.031 4.608 4.640 -0.001 0.000 0.228 86 D C 1.659 177.958 176.300 -0.003 0.000 1.003 86 D CA 0.753 54.751 54.000 -0.004 0.000 0.917 86 D CB -0.125 40.673 40.800 -0.003 0.000 0.890 86 D HN 0.404 nan 8.370 nan 0.000 0.532 87 R N 1.346 121.843 120.500 -0.004 0.000 2.115 87 R HA -0.012 4.328 4.340 -0.001 0.000 0.226 87 R C -0.021 176.278 176.300 -0.001 0.000 1.100 87 R CA 0.449 56.547 56.100 -0.003 0.000 0.980 87 R CB -0.392 29.905 30.300 -0.005 0.000 0.875 87 R HN -0.092 nan 8.270 nan 0.000 0.445 88 N N 0.251 118.949 118.700 -0.002 0.000 2.705 88 N HA -0.249 4.490 4.740 -0.001 0.000 0.255 88 N C -0.787 174.723 175.510 0.000 0.000 1.008 88 N CA 1.204 54.253 53.050 -0.001 0.000 0.742 88 N CB -1.367 37.120 38.487 -0.000 0.000 0.906 88 N HN 0.440 nan 8.380 nan 0.000 0.541 89 M N 0.824 120.424 119.600 -0.000 0.000 2.238 89 M HA -0.001 4.478 4.480 -0.001 0.000 0.350 89 M C 0.001 176.304 176.300 0.004 0.000 1.321 89 M CA 0.824 56.126 55.300 0.003 0.000 1.097 89 M CB 0.458 33.059 32.600 0.002 0.000 1.713 89 M HN -0.017 nan 8.290 nan 0.000 0.455 90 E N 6.415 126.619 120.200 0.006 0.000 2.244 90 E HA 0.347 4.696 4.350 -0.001 0.000 0.260 90 E C -1.179 175.425 176.600 0.008 0.000 0.884 90 E CA -0.502 55.901 56.400 0.006 0.000 0.777 90 E CB 1.714 31.416 29.700 0.004 0.000 1.197 90 E HN 0.568 nan 8.360 nan 0.000 0.416 91 I N 3.401 123.975 120.570 0.008 0.000 2.321 91 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 91 I C -2.090 174.029 176.117 0.004 0.000 0.998 91 I CA -2.517 58.788 61.300 0.009 0.000 1.227 91 I CB 0.440 38.447 38.000 0.012 0.000 1.368 91 I HN 0.079 nan 8.210 nan 0.000 0.466 92 P HA 0.091 nan 4.420 nan 0.000 0.263 92 P C 0.692 177.989 177.300 -0.004 0.000 1.195 92 P CA -0.245 62.854 63.100 -0.001 0.000 0.762 92 P CB 0.459 32.157 31.700 -0.003 0.000 0.799 93 K N 1.873 122.271 120.400 -0.004 0.000 2.218 93 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 93 K C 1.982 178.577 176.600 -0.009 0.000 1.046 93 K CA 1.637 57.920 56.287 -0.006 0.000 0.933 93 K CB -1.039 31.458 32.500 -0.006 0.000 0.728 93 K HN 0.431 nan 8.250 nan 0.000 0.454 94 G N 2.008 110.802 108.800 -0.010 0.000 2.529 94 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 94 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 94 G C 1.421 176.311 174.900 -0.017 0.000 1.177 94 G CA 1.109 46.202 45.100 -0.013 0.000 0.773 94 G HN 0.272 nan 8.290 nan 0.000 0.573 95 L N 0.168 121.381 121.223 -0.017 0.000 2.093 95 L HA 0.148 4.487 4.340 -0.001 0.000 0.208 95 L C 2.411 179.267 176.870 -0.023 0.000 1.085 95 L CA 1.085 55.911 54.840 -0.024 0.000 0.755 95 L CB -0.193 41.853 42.059 -0.021 0.000 0.904 95 L HN 0.159 nan 8.230 nan 0.000 0.435 96 I N -0.104 120.458 120.570 -0.014 0.000 2.617 96 I HA -0.159 4.011 4.170 -0.001 0.000 0.256 96 I C 2.538 178.647 176.117 -0.014 0.000 1.167 96 I CA 0.942 62.236 61.300 -0.011 0.000 1.469 96 I CB -0.571 37.427 38.000 -0.003 0.000 1.098 96 I HN 0.460 nan 8.210 nan 0.000 0.436 97 R N -0.378 120.113 120.500 -0.016 0.000 2.057 97 R HA -0.051 4.289 4.340 -0.001 0.000 0.229 97 R C 2.103 178.388 176.300 -0.024 0.000 1.136 97 R CA 1.514 57.603 56.100 -0.019 0.000 0.952 97 R CB -1.134 29.155 30.300 -0.017 0.000 0.848 97 R HN 0.012 nan 8.270 nan 0.000 0.430 98 S N 0.840 116.524 115.700 -0.026 0.000 2.488 98 S HA -0.117 4.352 4.470 -0.001 0.000 0.246 98 S C 1.758 176.336 174.600 -0.036 0.000 0.992 98 S CA 0.898 59.079 58.200 -0.031 0.000 0.963 98 S CB -0.280 62.900 63.200 -0.033 0.000 0.754 98 S HN 0.568 nan 8.310 nan 0.000 0.519 99 A N 1.559 124.359 122.820 -0.033 0.000 1.823 99 A HA -0.032 4.288 4.320 -0.001 0.000 0.214 99 A C 1.684 179.249 177.584 -0.031 0.000 1.227 99 A CA 1.453 53.470 52.037 -0.033 0.000 0.616 99 A CB -0.982 18.006 19.000 -0.020 0.000 0.874 99 A HN 0.646 nan 8.150 nan 0.000 0.455 100 S N -0.023 115.661 115.700 -0.026 0.000 3.697 100 S HA 0.446 4.915 4.470 -0.001 0.000 0.207 100 S C -0.418 174.155 174.600 -0.046 0.000 1.459 100 S CA -0.583 57.599 58.200 -0.030 0.000 1.122 100 S CB -0.549 62.637 63.200 -0.023 0.000 1.311 100 S HN 0.254 nan 8.310 nan 0.000 0.487 101 V N 2.385 122.272 119.914 -0.045 0.000 2.383 101 V HA 0.276 4.396 4.120 -0.001 0.000 0.275 101 V C 0.560 176.615 176.094 -0.065 0.000 1.036 101 V CA -0.587 61.681 62.300 -0.054 0.000 0.889 101 V CB 1.133 32.932 31.823 -0.040 0.000 0.985 101 V HN 0.629 nan 8.190 nan 0.000 0.459 102 T N 8.261 122.746 114.554 -0.115 0.000 2.769 102 T HA 0.198 4.548 4.350 -0.001 0.000 0.293 102 T C -1.885 172.774 174.700 -0.069 0.000 0.931 102 T CA -0.469 61.525 62.100 -0.177 0.000 1.139 102 T CB 0.387 69.023 68.868 -0.386 0.000 0.881 102 T HN 0.563 nan 8.240 nan 0.000 0.532 103 P HA 0.150 nan 4.420 nan 0.000 0.269 103 P C -0.154 177.220 177.300 0.124 0.000 1.215 103 P CA -0.469 62.681 63.100 0.083 0.000 0.780 103 P CB 0.638 32.413 31.700 0.126 0.000 0.898 104 K N 2.191 122.640 120.400 0.080 0.000 2.350 104 K HA 0.178 4.497 4.320 -0.001 0.000 0.279 104 K C 1.600 178.258 176.600 0.097 0.000 1.027 104 K CA -0.316 56.020 56.287 0.083 0.000 0.969 104 K CB 0.527 33.051 32.500 0.040 0.000 0.954 104 K HN 0.420 nan 8.250 nan 0.000 0.474 105 I N 1.937 122.569 120.570 0.104 0.000 2.335 105 I HA -0.363 3.807 4.170 -0.001 0.000 0.251 105 I C 2.120 178.249 176.117 0.020 0.000 1.129 105 I CA 1.232 62.564 61.300 0.053 0.000 1.402 105 I CB -0.247 37.770 38.000 0.029 0.000 1.069 105 I HN 0.639 nan 8.210 nan 0.000 0.424 106 N N 1.687 120.399 118.700 0.019 0.000 2.244 106 N HA -0.282 4.458 4.740 -0.001 0.000 0.183 106 N C 1.743 177.258 175.510 0.008 0.000 1.016 106 N CA 1.916 54.971 53.050 0.007 0.000 0.866 106 N CB -0.657 37.833 38.487 0.004 0.000 0.980 106 N HN 0.607 nan 8.380 nan 0.000 0.430 107 Q N 0.445 120.255 119.800 0.016 0.000 2.123 107 Q HA 0.051 4.390 4.340 -0.001 0.000 0.199 107 Q C 2.244 178.252 176.000 0.013 0.000 0.966 107 Q CA 0.932 56.744 55.803 0.015 0.000 0.845 107 Q CB -0.424 28.325 28.738 0.019 0.000 0.907 107 Q HN 0.336 nan 8.270 nan 0.000 0.439 108 L N 0.210 121.444 121.223 0.019 0.000 2.017 108 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 108 L C 2.024 178.890 176.870 -0.007 0.000 1.073 108 L CA 0.914 55.760 54.840 0.009 0.000 0.745 108 L CB -0.384 41.677 42.059 0.004 0.000 0.894 108 L HN 0.468 nan 8.230 nan 0.000 0.432 109 C N -1.280 118.014 119.300 -0.010 0.000 2.546 109 C HA 0.004 4.464 4.460 -0.001 0.000 0.275 109 C C 2.563 177.548 174.990 -0.009 0.000 1.393 109 C CA 0.287 59.297 59.018 -0.013 0.000 1.703 109 C CB -1.177 26.553 27.740 -0.016 0.000 1.710 109 C HN 0.395 nan 8.230 nan 0.000 0.581 110 S N -0.582 115.115 115.700 -0.004 0.000 2.523 110 S HA 0.136 4.606 4.470 -0.001 0.000 0.217 110 S C 0.559 175.157 174.600 -0.003 0.000 0.996 110 S CA 0.040 58.238 58.200 -0.003 0.000 0.921 110 S CB 0.080 63.280 63.200 0.000 0.000 0.829 110 S HN 0.687 nan 8.310 nan 0.000 0.495 111 Q N 0.300 120.098 119.800 -0.004 0.000 2.235 111 Q HA 0.353 4.692 4.340 -0.001 0.000 0.250 111 Q C 0.384 176.378 176.000 -0.009 0.000 0.909 111 Q CA -0.060 55.740 55.803 -0.005 0.000 0.910 111 Q CB 1.539 30.274 28.738 -0.005 0.000 1.223 111 Q HN 0.099 nan 8.270 nan 0.000 0.432 112 T N 0.687 115.237 114.554 -0.007 0.000 3.038 112 T HA 0.077 4.426 4.350 -0.001 0.000 0.244 112 T C -0.096 174.598 174.700 -0.010 0.000 1.016 112 T CA 0.024 62.119 62.100 -0.008 0.000 1.098 112 T CB 0.362 69.228 68.868 -0.005 0.000 0.954 112 T HN 0.324 nan 8.240 nan 0.000 0.469 113 K N 2.151 122.548 120.400 -0.005 0.000 2.485 113 K HA 0.330 4.649 4.320 -0.001 0.000 0.277 113 K C 0.563 177.151 176.600 -0.020 0.000 0.990 113 K CA -0.152 56.133 56.287 -0.004 0.000 0.994 113 K CB 0.432 32.935 32.500 0.006 0.000 0.906 113 K HN 0.243 nan 8.250 nan 0.000 0.488 114 G N 1.001 109.782 108.800 -0.032 0.000 2.444 114 G HA2 0.347 4.307 3.960 -0.001 0.000 0.268 114 G HA3 0.347 4.307 3.960 -0.001 0.000 0.268 114 G C -0.370 174.473 174.900 -0.094 0.000 1.203 114 G CA -0.348 44.701 45.100 -0.085 0.000 0.835 114 G HN 0.608 nan 8.290 nan 0.000 0.543 115 S N -0.306 115.288 115.700 -0.177 0.000 2.776 115 S HA 0.753 5.223 4.470 -0.001 0.000 0.292 115 S C -1.404 172.997 174.600 -0.331 0.000 1.187 115 S CA -0.941 57.187 58.200 -0.121 0.000 0.834 115 S CB 1.480 64.689 63.200 0.015 0.000 1.199 115 S HN 0.383 nan 8.310 nan 0.000 0.514 116 F N 1.184 121.230 119.950 0.160 0.000 2.460 116 F HA 0.623 5.150 4.527 -0.000 0.000 0.341 116 F C 0.134 176.059 175.800 0.209 0.000 1.130 116 F CA -0.785 57.352 58.000 0.227 0.000 0.962 116 F CB 2.099 41.326 39.000 0.378 0.000 1.171 116 F HN 0.661 nan 8.300 nan 0.000 0.436 117 V N 1.901 122.022 119.914 0.345 0.000 2.732 117 V HA 0.687 4.806 4.120 -0.001 0.000 0.310 117 V C -0.959 175.324 176.094 0.314 0.000 1.053 117 V CA -0.404 62.062 62.300 0.277 0.000 0.957 117 V CB 1.944 33.889 31.823 0.203 0.000 1.018 117 V HN 0.693 nan 8.190 nan 0.000 0.452 118 N N 2.020 120.866 118.700 0.242 0.000 2.269 118 N HA 0.948 5.688 4.740 -0.001 0.000 0.304 118 N C -0.149 175.461 175.510 0.166 0.000 1.072 118 N CA 0.451 53.620 53.050 0.197 0.000 0.802 118 N CB 1.981 40.537 38.487 0.115 0.000 1.348 118 N HN 1.415 nan 8.380 nan 0.000 0.484 119 G N -0.979 107.879 108.800 0.097 0.000 2.328 119 G HA2 0.264 4.224 3.960 -0.001 0.000 0.299 119 G HA3 0.264 4.224 3.960 -0.001 0.000 0.299 119 G C -1.989 172.664 174.900 -0.411 0.000 1.435 119 G CA -0.652 44.303 45.100 -0.243 0.000 0.865 119 G HN 0.314 nan 8.290 nan 0.000 0.601 120 V N 0.758 120.291 119.914 -0.634 0.000 2.350 120 V HA 0.693 4.813 4.120 -0.001 0.000 0.276 120 V C -0.735 174.976 176.094 -0.639 0.000 1.028 120 V CA -0.305 61.739 62.300 -0.428 0.000 0.860 120 V CB 0.408 32.079 31.823 -0.252 0.000 0.990 120 V HN 0.515 nan 8.190 nan 0.000 0.453 121 F N 2.073 121.974 119.950 -0.082 0.000 2.551 121 F HA 0.503 5.030 4.527 -0.001 0.000 0.316 121 F C 0.279 176.039 175.800 -0.066 0.000 1.089 121 F CA -0.831 57.124 58.000 -0.074 0.000 0.915 121 F CB 1.918 40.863 39.000 -0.092 0.000 1.186 121 F HN 0.438 nan 8.300 nan 0.000 0.456 122 E N 1.621 121.899 120.200 0.130 0.000 2.289 122 E HA 0.368 4.717 4.350 -0.001 0.000 0.278 122 E C -1.151 175.510 176.600 0.101 0.000 1.032 122 E CA -0.418 56.029 56.400 0.079 0.000 0.854 122 E CB 1.045 30.781 29.700 0.059 0.000 1.046 122 E HN 0.427 nan 8.360 nan 0.000 0.409 123 V N 6.546 126.506 119.914 0.077 0.000 2.387 123 V HA -0.014 4.105 4.120 -0.001 0.000 0.260 123 V C 1.148 177.340 176.094 0.162 0.000 1.054 123 V CA 0.138 62.502 62.300 0.107 0.000 0.967 123 V CB 0.369 32.230 31.823 0.064 0.000 1.036 123 V HN 0.830 nan 8.190 nan 0.000 0.481 124 H N 4.927 124.040 119.070 0.072 0.000 2.306 124 H HA 0.212 4.768 4.556 -0.001 0.000 0.307 124 H C 0.656 176.025 175.328 0.068 0.000 1.061 124 H CA 0.796 56.879 56.048 0.059 0.000 1.359 124 H CB 0.652 30.442 29.762 0.048 0.000 1.407 124 H HN 0.451 nan 8.280 nan 0.000 0.517 125 K N 0.623 121.061 120.400 0.064 0.000 2.426 125 K HA 0.286 4.606 4.320 -0.001 0.000 0.251 125 K C -1.180 175.471 176.600 0.085 0.000 0.941 125 K CA -0.757 55.526 56.287 -0.007 0.000 0.808 125 K CB 3.074 35.540 32.500 -0.055 0.000 1.265 125 K HN 0.008 nan 8.250 nan 0.000 0.432 126 K N 2.307 122.732 120.400 0.041 0.000 2.376 126 K HA 0.372 4.691 4.320 -0.001 0.000 0.257 126 K C -1.485 175.093 176.600 -0.038 0.000 0.939 126 K CA -0.572 55.707 56.287 -0.012 0.000 0.809 126 K CB 1.085 33.604 32.500 0.032 0.000 1.121 126 K HN 0.534 nan 8.250 nan 0.000 0.425 127 N N 1.924 120.598 118.700 -0.044 0.000 2.352 127 N HA 0.279 5.018 4.740 -0.001 0.000 0.291 127 N C -1.684 173.882 175.510 0.094 0.000 1.040 127 N CA -0.553 52.517 53.050 0.033 0.000 0.864 127 N CB 2.332 40.851 38.487 0.053 0.000 1.440 127 N HN 0.133 nan 8.380 nan 0.000 0.483 128 V N 2.857 122.808 119.914 0.062 0.000 2.383 128 V HA 0.436 4.556 4.120 -0.001 0.000 0.275 128 V C 0.123 176.310 176.094 0.155 0.000 1.036 128 V CA -0.330 62.010 62.300 0.067 0.000 0.889 128 V CB 0.725 32.556 31.823 0.013 0.000 0.985 128 V HN 0.536 nan 8.190 nan 0.000 0.459 129 R N 3.974 124.631 120.500 0.261 0.000 2.443 129 R HA 0.529 4.868 4.340 -0.001 0.000 0.287 129 R C 0.807 177.280 176.300 0.289 0.000 1.425 129 R CA 0.350 56.627 56.100 0.295 0.000 1.300 129 R CB 1.389 31.937 30.300 0.413 0.000 1.129 129 R HN 1.056 nan 8.270 nan 0.000 0.577 130 G N 2.283 111.184 108.800 0.169 0.000 2.536 130 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.277 130 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.277 130 G C 0.470 175.403 174.900 0.056 0.000 1.155 130 G CA 0.103 45.283 45.100 0.133 0.000 0.960 130 G HN 0.617 nan 8.290 nan 0.000 0.544 131 E N 0.407 120.611 120.200 0.007 0.000 2.494 131 E HA 0.348 4.697 4.350 -0.001 0.000 0.193 131 E C -0.154 176.195 176.600 -0.419 0.000 1.074 131 E CA 0.065 56.317 56.400 -0.247 0.000 0.867 131 E CB 0.057 29.546 29.700 -0.352 0.000 0.924 131 E HN 0.275 nan 8.360 nan 0.000 0.502 132 F N 0.150 120.075 119.950 -0.043 0.000 2.495 132 F HA 0.318 4.845 4.527 -0.000 0.000 0.327 132 F C 0.303 175.867 175.800 -0.393 0.000 1.103 132 F CA -0.848 57.023 58.000 -0.215 0.000 0.949 132 F CB 2.115 40.938 39.000 -0.295 0.000 1.142 132 F HN -0.348 nan 8.300 nan 0.000 0.457 133 T N 2.561 116.939 114.554 -0.293 0.000 2.807 133 T HA 0.447 4.796 4.350 -0.001 0.000 0.279 133 T C -1.298 173.049 174.700 -0.590 0.000 0.993 133 T CA -0.610 61.254 62.100 -0.394 0.000 0.970 133 T CB 0.520 69.200 68.868 -0.314 0.000 0.950 133 T HN 0.236 nan 8.240 nan 0.000 0.441 134 Y N 1.798 121.966 120.300 -0.220 0.000 2.328 134 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 134 Y C -0.443 175.269 175.900 -0.313 0.000 0.966 134 Y CA -1.205 56.798 58.100 -0.161 0.000 1.136 134 Y CB 0.745 39.163 38.460 -0.069 0.000 1.170 134 Y HN 0.588 nan 8.280 nan 0.000 0.470 135 Y N 1.177 121.564 120.300 0.145 0.000 2.328 135 Y HA 0.332 4.881 4.550 -0.001 0.000 0.337 135 Y C 0.225 176.171 175.900 0.077 0.000 1.008 135 Y CA -1.068 57.083 58.100 0.084 0.000 1.129 135 Y CB 1.327 39.804 38.460 0.028 0.000 1.185 135 Y HN 0.532 nan 8.280 nan 0.000 0.476 136 E N 4.749 125.079 120.200 0.215 0.000 2.200 136 E HA 0.436 4.786 4.350 -0.001 0.000 0.283 136 E C -0.947 175.757 176.600 0.174 0.000 1.015 136 E CA -0.456 56.043 56.400 0.165 0.000 0.819 136 E CB 0.494 30.294 29.700 0.166 0.000 1.081 136 E HN 0.587 nan 8.360 nan 0.000 0.397 137 I N 0.927 121.551 120.570 0.090 0.000 2.607 137 I HA 0.603 4.773 4.170 -0.001 0.000 0.305 137 I C -0.639 175.496 176.117 0.030 0.000 0.995 137 I CA -0.986 60.352 61.300 0.064 0.000 1.148 137 I CB 1.749 39.737 38.000 -0.020 0.000 1.323 137 I HN 0.496 nan 8.210 nan 0.000 0.461 138 Q N 2.962 122.781 119.800 0.032 0.000 2.353 138 Q HA 0.385 4.725 4.340 -0.001 0.000 0.275 138 Q C -2.107 173.894 176.000 0.003 0.000 1.029 138 Q CA -0.600 55.177 55.803 -0.043 0.000 0.848 138 Q CB 2.597 31.191 28.738 -0.239 0.000 1.390 138 Q HN 0.933 nan 8.270 nan 0.000 0.401 139 D N 0.947 121.348 120.400 0.002 0.000 2.758 139 D HA 0.169 4.809 4.640 -0.001 0.000 0.279 139 D C 0.540 176.830 176.300 -0.017 0.000 1.111 139 D CA -0.425 53.581 54.000 0.010 0.000 1.109 139 D CB 0.069 40.899 40.800 0.050 0.000 1.428 139 D HN 0.636 nan 8.370 nan 0.000 0.586 140 N N -0.969 117.725 118.700 -0.010 0.000 2.443 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 140 N C 1.172 176.674 175.510 -0.013 0.000 1.037 140 N CA 1.953 54.994 53.050 -0.015 0.000 0.896 140 N CB -0.678 37.803 38.487 -0.011 0.000 0.959 140 N HN 0.605 nan 8.380 nan 0.000 0.442 141 T N -4.957 109.593 114.554 -0.006 0.000 3.015 141 T HA 0.495 4.844 4.350 -0.001 0.000 0.250 141 T C 0.851 175.545 174.700 -0.010 0.000 1.057 141 T CA 0.361 62.459 62.100 -0.005 0.000 1.066 141 T CB 0.457 69.328 68.868 0.005 0.000 0.959 141 T HN 0.397 nan 8.240 nan 0.000 0.488 142 G N 0.724 109.515 108.800 -0.015 0.000 2.341 142 G HA2 0.508 4.468 3.960 -0.001 0.000 0.299 142 G HA3 0.508 4.468 3.960 -0.001 0.000 0.299 142 G C -2.232 172.647 174.900 -0.035 0.000 1.274 142 G CA -0.608 44.477 45.100 -0.024 0.000 0.853 142 G HN 0.595 nan 8.290 nan 0.000 0.493 143 K N -1.810 118.569 120.400 -0.036 0.000 2.533 143 K HA 0.832 5.151 4.320 -0.001 0.000 0.272 143 K C -0.744 175.839 176.600 -0.028 0.000 0.985 143 K CA -0.902 55.362 56.287 -0.038 0.000 0.876 143 K CB 2.315 34.782 32.500 -0.054 0.000 1.452 143 K HN 1.467 nan 8.250 nan 0.000 0.439 144 M N -1.169 118.416 119.600 -0.026 0.000 2.853 144 M HA 0.399 4.879 4.480 -0.001 0.000 0.273 144 M C -1.840 174.454 176.300 -0.010 0.000 1.128 144 M CA -0.910 54.374 55.300 -0.027 0.000 0.814 144 M CB 2.041 34.607 32.600 -0.056 0.000 1.667 144 M HN 0.581 nan 8.290 nan 0.000 0.519 145 E N 0.903 121.111 120.200 0.012 0.000 2.277 145 E HA 0.604 4.953 4.350 -0.001 0.000 0.274 145 E C -1.302 175.339 176.600 0.068 0.000 1.022 145 E CA -0.897 55.542 56.400 0.064 0.000 0.853 145 E CB 2.372 32.127 29.700 0.092 0.000 1.086 145 E HN 0.479 nan 8.360 nan 0.000 0.397 146 V N 3.593 123.581 119.914 0.124 0.000 2.357 146 V HA 0.184 4.303 4.120 -0.001 0.000 0.284 146 V C -0.268 175.976 176.094 0.249 0.000 1.018 146 V CA -0.765 61.621 62.300 0.143 0.000 0.841 146 V CB 1.370 33.216 31.823 0.038 0.000 0.991 146 V HN 0.380 nan 8.190 nan 0.000 0.437 147 V N 5.977 126.045 119.914 0.256 0.000 2.383 147 V HA 0.457 4.576 4.120 -0.001 0.000 0.275 147 V C -0.023 176.222 176.094 0.253 0.000 1.036 147 V CA -0.479 61.947 62.300 0.210 0.000 0.889 147 V CB 1.479 33.428 31.823 0.211 0.000 0.985 147 V HN 0.589 nan 8.190 nan 0.000 0.459 148 V N 4.899 124.917 119.914 0.174 0.000 2.448 148 V HA 0.528 4.647 4.120 -0.001 0.000 0.295 148 V C -0.380 175.798 176.094 0.141 0.000 1.025 148 V CA -0.504 61.919 62.300 0.205 0.000 0.859 148 V CB 1.620 33.593 31.823 0.249 0.000 0.988 148 V HN 0.940 nan 8.190 nan 0.000 0.431 149 H N 2.616 121.677 119.070 -0.015 0.000 2.806 149 H HA 0.647 5.203 4.556 -0.001 0.000 0.367 149 H C 0.240 175.484 175.328 -0.141 0.000 1.136 149 H CA 0.684 56.610 56.048 -0.203 0.000 1.178 149 H CB 2.333 31.948 29.762 -0.244 0.000 1.718 149 H HN 0.956 nan 8.280 nan 0.000 0.540 150 G N 4.160 112.611 108.800 -0.582 0.000 2.499 150 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.232 150 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.232 150 G C 1.079 175.876 174.900 -0.172 0.000 1.251 150 G CA 0.314 45.213 45.100 -0.335 0.000 0.917 150 G HN 0.804 nan 8.290 nan 0.000 0.580 151 R N 0.243 120.694 120.500 -0.081 0.000 2.133 151 R HA 0.005 4.345 4.340 -0.001 0.000 0.247 151 R C 2.558 178.840 176.300 -0.030 0.000 1.151 151 R CA 2.160 58.238 56.100 -0.037 0.000 0.971 151 R CB -0.538 29.770 30.300 0.014 0.000 0.866 151 R HN 0.467 nan 8.270 nan 0.000 0.447 152 L N 2.082 123.293 121.223 -0.021 0.000 2.478 152 L HA -0.028 4.312 4.340 -0.001 0.000 0.223 152 L C 2.291 179.176 176.870 0.025 0.000 1.140 152 L CA 1.249 56.089 54.840 0.000 0.000 0.842 152 L CB -0.424 41.657 42.059 0.037 0.000 0.953 152 L HN 0.490 nan 8.230 nan 0.000 0.452 153 T N -4.742 109.806 114.554 -0.011 0.000 3.051 153 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 153 T C 1.821 176.518 174.700 -0.006 0.000 1.127 153 T CA 1.294 63.388 62.100 -0.010 0.000 1.107 153 T CB -0.451 68.364 68.868 -0.088 0.000 0.898 153 T HN 0.412 nan 8.240 nan 0.000 0.517 154 T N -0.532 114.013 114.554 -0.015 0.000 3.067 154 T HA 0.226 4.576 4.350 -0.001 0.000 0.261 154 T C 0.702 175.404 174.700 0.003 0.000 1.110 154 T CA -0.443 61.651 62.100 -0.010 0.000 1.113 154 T CB -0.723 68.135 68.868 -0.017 0.000 0.917 154 T HN 0.537 nan 8.240 nan 0.000 0.499 155 I N 3.632 124.205 120.570 0.006 0.000 2.452 155 I HA 0.211 4.381 4.170 -0.001 0.000 0.287 155 I C -0.218 175.918 176.117 0.031 0.000 1.079 155 I CA -0.685 60.616 61.300 0.002 0.000 1.387 155 I CB 0.444 38.422 38.000 -0.036 0.000 1.404 155 I HN 0.316 nan 8.210 nan 0.000 0.522 156 N N 7.190 125.906 118.700 0.026 0.000 2.488 156 N HA 0.308 5.047 4.740 -0.001 0.000 0.274 156 N C -1.102 174.435 175.510 0.044 0.000 1.111 156 N CA -0.806 52.272 53.050 0.047 0.000 0.974 156 N CB 1.520 40.027 38.487 0.033 0.000 1.089 156 N HN 0.481 nan 8.380 nan 0.000 0.465 157 C N 2.144 121.500 119.300 0.093 0.000 2.551 157 C HA 0.292 4.752 4.460 -0.001 0.000 0.332 157 C C -0.554 174.515 174.990 0.131 0.000 1.139 157 C CA -0.504 58.553 59.018 0.066 0.000 1.328 157 C CB 0.446 28.156 27.740 -0.049 0.000 1.903 157 C HN 0.807 nan 8.230 nan 0.000 0.459 158 E N 2.503 122.748 120.200 0.076 0.000 2.250 158 E HA 0.326 4.676 4.350 -0.001 0.000 0.265 158 E C -0.388 176.259 176.600 0.079 0.000 1.033 158 E CA -0.506 55.942 56.400 0.079 0.000 0.888 158 E CB 1.103 30.830 29.700 0.045 0.000 1.151 158 E HN 0.681 nan 8.360 nan 0.000 0.412 159 E N -0.078 120.167 120.200 0.075 0.000 2.534 159 E HA -0.004 4.345 4.350 -0.001 0.000 0.264 159 E C 0.775 177.401 176.600 0.043 0.000 0.981 159 E CA 1.239 57.674 56.400 0.058 0.000 0.948 159 E CB 0.231 29.945 29.700 0.023 0.000 0.934 159 E HN 0.801 nan 8.360 nan 0.000 0.459 160 G N 2.917 111.747 108.800 0.049 0.000 2.268 160 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.240 160 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.240 160 G C 0.002 174.919 174.900 0.028 0.000 1.010 160 G CA 0.188 45.313 45.100 0.041 0.000 0.618 160 G HN 0.576 nan 8.290 nan 0.000 0.516 161 D N 1.437 121.849 120.400 0.020 0.000 2.360 161 D HA 0.522 5.161 4.640 -0.001 0.000 0.242 161 D C 0.832 177.125 176.300 -0.011 0.000 1.184 161 D CA 0.395 54.394 54.000 -0.001 0.000 0.930 161 D CB 0.657 41.449 40.800 -0.013 0.000 1.161 161 D HN 0.720 nan 8.370 nan 0.000 0.447 162 K N 0.252 120.637 120.400 -0.026 0.000 2.259 162 K HA 0.653 4.972 4.320 -0.001 0.000 0.252 162 K C -0.802 175.762 176.600 -0.061 0.000 0.936 162 K CA -0.860 55.407 56.287 -0.033 0.000 0.810 162 K CB 1.646 34.128 32.500 -0.031 0.000 1.143 162 K HN 0.223 nan 8.250 nan 0.000 0.427 163 L N 2.278 123.463 121.223 -0.064 0.000 2.333 163 L HA 0.408 4.748 4.340 -0.001 0.000 0.280 163 L C -0.469 176.370 176.870 -0.052 0.000 1.004 163 L CA -0.972 53.812 54.840 -0.094 0.000 0.820 163 L CB 1.814 43.765 42.059 -0.181 0.000 1.247 163 L HN 0.689 nan 8.230 nan 0.000 0.416 164 K N 4.416 124.786 120.400 -0.050 0.000 2.273 164 K HA 0.470 4.790 4.320 -0.001 0.000 0.287 164 K C -0.906 175.702 176.600 0.012 0.000 1.089 164 K CA -0.340 55.936 56.287 -0.019 0.000 0.909 164 K CB 0.420 32.920 32.500 0.001 0.000 1.123 164 K HN 0.494 nan 8.250 nan 0.000 0.473 165 L N 3.486 124.732 121.223 0.039 0.000 2.307 165 L HA 0.394 4.733 4.340 -0.001 0.000 0.282 165 L C -0.134 176.852 176.870 0.194 0.000 1.051 165 L CA -0.684 54.192 54.840 0.059 0.000 0.804 165 L CB 1.814 43.783 42.059 -0.150 0.000 1.197 165 L HN 0.574 nan 8.230 nan 0.000 0.431 166 T N 0.290 115.012 114.554 0.280 0.000 2.841 166 T HA 0.152 4.501 4.350 -0.001 0.000 0.285 166 T C -0.216 174.617 174.700 0.221 0.000 0.991 166 T CA -0.398 61.803 62.100 0.168 0.000 0.966 166 T CB 1.222 70.058 68.868 -0.053 0.000 0.962 166 T HN 0.812 nan 8.240 nan 0.000 0.438 167 C N 3.822 123.284 119.300 0.271 0.000 4.067 167 C HA -0.170 4.289 4.460 -0.001 0.000 0.305 167 C C -0.231 174.946 174.990 0.311 0.000 1.305 167 C CA -0.308 58.905 59.018 0.324 0.000 2.111 167 C CB -2.653 25.139 27.740 0.086 0.000 1.339 167 C HN 0.742 nan 8.230 nan 0.000 0.668 168 F N 1.428 121.540 119.950 0.269 0.000 2.385 168 F HA 0.437 4.963 4.527 -0.001 0.000 0.336 168 F C 0.628 176.574 175.800 0.243 0.000 1.100 168 F CA 0.069 58.202 58.000 0.221 0.000 1.116 168 F CB 0.650 39.719 39.000 0.116 0.000 1.166 168 F HN 0.455 nan 8.300 nan 0.000 0.511 169 E N 4.294 124.613 120.200 0.199 0.000 2.223 169 E HA 0.154 4.504 4.350 -0.001 0.000 0.282 169 E C -1.066 175.508 176.600 -0.043 0.000 1.046 169 E CA -0.432 55.916 56.400 -0.087 0.000 0.857 169 E CB 0.656 30.293 29.700 -0.105 0.000 1.055 169 E HN 0.549 nan 8.360 nan 0.000 0.409 170 L N 4.460 125.607 121.223 -0.127 0.000 2.278 170 L HA 0.462 4.802 4.340 -0.001 0.000 0.287 170 L C -0.847 175.964 176.870 -0.097 0.000 1.072 170 L CA -0.184 54.615 54.840 -0.068 0.000 0.819 170 L CB 0.717 42.746 42.059 -0.049 0.000 1.176 170 L HN 0.654 nan 8.230 nan 0.000 0.435 171 A N 8.044 130.833 122.820 -0.052 0.000 2.318 171 A HA 0.771 5.091 4.320 -0.001 0.000 0.317 171 A C -2.538 175.029 177.584 -0.029 0.000 1.159 171 A CA -1.478 50.532 52.037 -0.046 0.000 0.799 171 A CB 1.198 20.179 19.000 -0.032 0.000 1.194 171 A HN 0.525 nan 8.150 nan 0.000 0.479 172 P HA 0.218 nan 4.420 nan 0.000 0.271 172 P C -0.729 176.561 177.300 -0.016 0.000 1.216 172 P CA 0.152 63.240 63.100 -0.020 0.000 0.776 172 P CB 0.815 32.504 31.700 -0.018 0.000 0.881 173 K N 0.885 121.275 120.400 -0.015 0.000 2.185 173 K HA 0.353 4.673 4.320 -0.001 0.000 0.240 173 K C 0.397 176.988 176.600 -0.015 0.000 0.983 173 K CA -0.731 55.547 56.287 -0.015 0.000 0.873 173 K CB 1.087 33.577 32.500 -0.017 0.000 1.118 173 K HN 0.462 nan 8.250 nan 0.000 0.441 174 S N 0.244 115.935 115.700 -0.015 0.000 2.558 174 S HA 0.375 4.844 4.470 -0.001 0.000 0.293 174 S C 0.616 175.207 174.600 -0.015 0.000 1.292 174 S CA 0.008 58.199 58.200 -0.014 0.000 1.063 174 S CB 0.192 63.383 63.200 -0.014 0.000 0.831 174 S HN 0.948 nan 8.310 nan 0.000 0.499 178 G N 0.386 109.175 108.800 -0.019 0.000 2.568 178 G HA2 0.820 4.779 3.960 -0.001 0.000 0.313 178 G HA3 0.820 4.779 3.960 -0.001 0.000 0.313 178 G C -1.568 173.321 174.900 -0.019 0.000 1.227 178 G CA -0.654 44.434 45.100 -0.020 0.000 0.979 178 G HN 0.842 nan 8.290 nan 0.000 0.486 179 E N -0.594 119.597 120.200 -0.014 0.000 2.343 179 E HA 0.468 4.818 4.350 -0.001 0.000 0.278 179 E C -1.349 175.261 176.600 0.017 0.000 0.910 179 E CA -0.627 55.776 56.400 0.004 0.000 0.757 179 E CB 2.146 31.857 29.700 0.019 0.000 1.218 179 E HN 0.342 nan 8.360 nan 0.000 0.435 180 L N 3.737 124.984 121.223 0.039 0.000 2.307 180 L HA 0.652 4.992 4.340 -0.001 0.000 0.284 180 L C -0.195 176.826 176.870 0.250 0.000 1.023 180 L CA -0.690 54.221 54.840 0.118 0.000 0.810 180 L CB 1.504 43.586 42.059 0.039 0.000 1.231 180 L HN 0.419 nan 8.230 nan 0.000 0.423 181 R N 1.114 121.796 120.500 0.303 0.000 2.686 181 R HA 0.434 4.774 4.340 -0.001 0.000 0.283 181 R C -0.649 175.702 176.300 0.086 0.000 0.978 181 R CA -0.769 55.477 56.100 0.244 0.000 0.897 181 R CB 2.199 32.574 30.300 0.125 0.000 1.192 181 R HN 0.714 nan 8.270 nan 0.000 0.457 182 S N 0.839 116.529 115.700 -0.018 0.000 2.562 182 S HA 0.378 4.847 4.470 -0.001 0.000 0.281 182 S C 0.590 175.070 174.600 -0.199 0.000 1.333 182 S CA -0.693 57.258 58.200 -0.415 0.000 1.052 182 S CB 0.832 63.948 63.200 -0.140 0.000 0.884 182 S HN 0.456 nan 8.310 nan 0.000 0.506 183 V N 0.616 120.389 119.914 -0.236 0.000 3.119 183 V HA 0.510 4.630 4.120 -0.001 0.000 0.311 183 V C 1.162 177.204 176.094 -0.087 0.000 1.259 183 V CA -0.970 61.283 62.300 -0.078 0.000 1.067 183 V CB 0.868 32.711 31.823 0.033 0.000 1.123 183 V HN 0.879 nan 8.190 nan 0.000 0.463 184 I N -0.236 120.265 120.570 -0.115 0.000 2.361 184 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 184 I C 1.957 178.077 176.117 0.005 0.000 1.133 184 I CA 1.880 63.123 61.300 -0.094 0.000 1.413 184 I CB 0.025 37.932 38.000 -0.155 0.000 1.073 184 I HN 0.833 nan 8.210 nan 0.000 0.424 185 H N -0.730 118.389 119.070 0.083 0.000 2.549 185 H HA 0.255 4.811 4.556 -0.001 0.000 0.279 185 H C 0.834 176.318 175.328 0.261 0.000 1.018 185 H CA -0.484 55.651 56.048 0.144 0.000 1.175 185 H CB 0.229 29.953 29.762 -0.065 0.000 1.485 185 H HN 0.151 nan 8.280 nan 0.000 0.543 186 S N 1.072 116.852 115.700 0.133 0.000 2.568 186 S HA -0.021 4.449 4.470 -0.001 0.000 0.282 186 S C -0.088 174.530 174.600 0.030 0.000 1.338 186 S CA -0.040 58.139 58.200 -0.034 0.000 1.045 186 S CB 0.662 63.550 63.200 -0.521 0.000 0.873 186 S HN 0.480 nan 8.310 nan 0.000 0.516 187 H N 1.072 120.132 119.070 -0.017 0.000 2.894 187 H HA 0.519 5.075 4.556 -0.001 0.000 0.367 187 H C -1.583 173.788 175.328 0.071 0.000 1.144 187 H CA -0.634 55.324 56.048 -0.150 0.000 1.180 187 H CB 0.913 30.541 29.762 -0.223 0.000 1.758 187 H HN 0.486 nan 8.280 nan 0.000 0.541 188 I N 3.923 124.168 120.570 -0.542 0.000 2.509 188 I HA 0.263 4.432 4.170 -0.001 0.000 0.293 188 I C -0.579 175.279 176.117 -0.432 0.000 1.020 188 I CA -0.682 60.441 61.300 -0.293 0.000 1.088 188 I CB 2.260 40.163 38.000 -0.162 0.000 1.267 188 I HN 0.336 nan 8.210 nan 0.000 0.430 189 K N 5.511 125.814 120.400 -0.161 0.000 2.397 189 K HA 0.633 4.952 4.320 -0.001 0.000 0.253 189 K C -1.601 174.959 176.600 -0.067 0.000 0.932 189 K CA -0.533 55.710 56.287 -0.074 0.000 0.795 189 K CB 2.046 34.584 32.500 0.064 0.000 1.159 189 K HN 0.362 nan 8.250 nan 0.000 0.424 190 V N 6.046 125.923 119.914 -0.063 0.000 2.407 190 V HA 0.385 4.505 4.120 -0.001 0.000 0.278 190 V C 0.320 176.393 176.094 -0.035 0.000 1.037 190 V CA -0.612 61.651 62.300 -0.062 0.000 0.900 190 V CB 0.939 32.725 31.823 -0.061 0.000 0.983 190 V HN 0.703 nan 8.190 nan 0.000 0.459 191 I N 0.000 120.549 120.570 -0.036 0.000 2.984 191 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 191 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 191 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 191 I HN 0.000 nan 8.210 nan 0.000 0.494