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 2owp_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXEVNQPDIV AQVQAAFVEY ERALVENDIE AXNALFWHTP ETVRYGIAEV DATA SEQUENCE QHGGEAIRAW RERCEPVPKS RKLHRTVVTT FGTDFATVST EFTSDATPLL DATA SEQUENCE GRQXQTWARL SPADGWKIVA AHVSLIAXP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.964 174.900 0.107 0.000 0.946 0 G CA 0.000 45.139 45.100 0.065 0.000 0.502 3 V N 4.701 124.626 119.914 0.019 0.000 2.406 3 V HA 0.288 4.408 4.120 0.000 0.000 0.272 3 V C 0.254 176.281 176.094 -0.113 0.000 1.043 3 V CA -0.363 61.892 62.300 -0.075 0.000 0.915 3 V CB 0.992 32.789 31.823 -0.043 0.000 0.988 3 V HN 0.884 nan 8.190 nan 0.000 0.466 4 N N 3.090 121.680 118.700 -0.184 0.000 2.783 4 N HA -0.166 4.574 4.740 0.000 0.000 0.247 4 N C 0.224 175.675 175.510 -0.098 0.000 1.089 4 N CA 0.658 53.612 53.050 -0.159 0.000 0.690 4 N CB -0.713 37.685 38.487 -0.148 0.000 0.991 4 N HN 0.877 nan 8.380 nan 0.000 0.552 5 Q N -0.365 119.391 119.800 -0.072 0.000 2.247 5 Q HA 0.007 4.347 4.340 0.000 0.000 0.288 5 Q C -1.294 174.673 176.000 -0.055 0.000 1.079 5 Q CA -0.920 54.857 55.803 -0.044 0.000 0.932 5 Q CB 0.548 29.274 28.738 -0.019 0.000 1.133 5 Q HN 0.178 nan 8.270 nan 0.000 0.377 6 P HA -0.199 nan 4.420 nan 0.000 0.216 6 P C 0.394 177.661 177.300 -0.054 0.000 1.150 6 P CA 1.204 64.270 63.100 -0.056 0.000 0.843 6 P CB 0.288 31.963 31.700 -0.042 0.000 0.787 7 D N -1.084 119.296 120.400 -0.034 0.000 2.123 7 D HA -0.129 4.511 4.640 0.000 0.000 0.196 7 D C 1.848 178.133 176.300 -0.024 0.000 0.992 7 D CA 1.001 54.988 54.000 -0.021 0.000 0.833 7 D CB -0.499 40.301 40.800 0.000 0.000 0.954 7 D HN 0.092 nan 8.370 nan 0.000 0.455 8 I N 0.382 120.938 120.570 -0.022 0.000 2.286 8 I HA -0.130 4.040 4.170 0.000 0.000 0.245 8 I C 2.509 178.533 176.117 -0.155 0.000 1.104 8 I CA 0.497 61.789 61.300 -0.014 0.000 1.397 8 I CB -1.158 36.868 38.000 0.045 0.000 1.072 8 I HN -0.083 nan 8.210 nan 0.000 0.417 9 V N 1.752 121.569 119.914 -0.161 0.000 2.332 9 V HA -0.281 3.839 4.120 0.000 0.000 0.248 9 V C 2.885 178.843 176.094 -0.227 0.000 1.055 9 V CA 1.940 64.109 62.300 -0.218 0.000 1.038 9 V CB -1.167 30.553 31.823 -0.170 0.000 0.651 9 V HN 0.457 nan 8.190 nan 0.000 0.450 10 A N -0.990 121.735 122.820 -0.158 0.000 1.902 10 A HA -0.283 4.037 4.320 0.000 0.000 0.217 10 A C 2.181 179.663 177.584 -0.170 0.000 1.181 10 A CA 1.919 53.875 52.037 -0.134 0.000 0.623 10 A CB -0.478 18.475 19.000 -0.079 0.000 0.818 10 A HN 0.625 nan 8.150 nan 0.000 0.443 11 Q N -0.546 119.145 119.800 -0.181 0.000 2.061 11 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 11 Q C 2.154 177.836 176.000 -0.530 0.000 0.984 11 Q CA 1.848 57.515 55.803 -0.225 0.000 0.846 11 Q CB -0.348 28.358 28.738 -0.054 0.000 0.902 11 Q HN 0.513 nan 8.270 nan 0.000 0.421 12 V N 0.852 120.309 119.914 -0.761 0.000 2.453 12 V HA -0.220 3.900 4.120 0.000 0.000 0.247 12 V C 2.277 177.976 176.094 -0.657 0.000 1.048 12 V CA 1.391 63.066 62.300 -1.041 0.000 1.049 12 V CB -0.530 30.613 31.823 -1.133 0.000 0.672 12 V HN 0.345 nan 8.190 nan 0.000 0.457 13 Q N 0.084 119.641 119.800 -0.405 0.000 2.096 13 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 13 Q C 2.471 178.403 176.000 -0.114 0.000 0.982 13 Q CA 2.088 57.773 55.803 -0.195 0.000 0.850 13 Q CB -0.529 28.125 28.738 -0.140 0.000 0.901 13 Q HN 0.659 nan 8.270 nan 0.000 0.422 14 A N 0.949 123.675 122.820 -0.157 0.000 1.877 14 A HA -0.098 4.222 4.320 0.000 0.000 0.216 14 A C 2.339 179.871 177.584 -0.086 0.000 1.186 14 A CA 1.933 53.914 52.037 -0.093 0.000 0.620 14 A CB -0.710 18.246 19.000 -0.073 0.000 0.822 14 A HN 0.390 nan 8.150 nan 0.000 0.443 15 A N -1.150 121.559 122.820 -0.186 0.000 1.902 15 A HA -0.048 4.272 4.320 0.000 0.000 0.217 15 A C 2.065 179.616 177.584 -0.055 0.000 1.181 15 A CA 1.670 53.627 52.037 -0.132 0.000 0.623 15 A CB -0.754 18.052 19.000 -0.324 0.000 0.818 15 A HN 0.728 nan 8.150 nan 0.000 0.443 16 F N 0.778 120.493 119.950 -0.392 0.000 2.134 16 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 16 F C 2.125 177.978 175.800 0.089 0.000 1.097 16 F CA 2.014 59.944 58.000 -0.117 0.000 1.264 16 F CB -0.311 38.523 39.000 -0.276 0.000 1.001 16 F HN 0.016 nan 8.300 nan 0.000 0.479 17 V N 0.333 120.159 119.914 -0.147 0.000 2.667 17 V HA -0.197 3.923 4.120 0.000 0.000 0.252 17 V C 2.257 178.273 176.094 -0.131 0.000 1.065 17 V CA 1.756 63.931 62.300 -0.209 0.000 1.083 17 V CB -0.583 31.209 31.823 -0.051 0.000 0.692 17 V HN 0.355 nan 8.190 nan 0.000 0.468 18 E N 0.230 120.409 120.200 -0.035 0.000 2.072 18 E HA -0.265 4.085 4.350 0.000 0.000 0.191 18 E C 2.039 178.666 176.600 0.044 0.000 0.985 18 E CA 1.649 58.059 56.400 0.017 0.000 0.801 18 E CB -0.524 29.218 29.700 0.069 0.000 0.750 18 E HN 0.642 nan 8.360 nan 0.000 0.452 19 Y N 1.167 121.463 120.300 -0.007 0.000 2.181 19 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 19 Y C 1.990 177.839 175.900 -0.085 0.000 1.146 19 Y CA 2.004 60.126 58.100 0.037 0.000 1.164 19 Y CB 0.061 38.641 38.460 0.199 0.000 0.982 19 Y HN 0.058 nan 8.280 nan 0.000 0.515 20 E N 0.223 120.324 120.200 -0.165 0.000 2.077 20 E HA -0.247 4.103 4.350 0.000 0.000 0.193 20 E C 2.313 178.799 176.600 -0.191 0.000 0.989 20 E CA 1.136 57.392 56.400 -0.239 0.000 0.800 20 E CB -0.419 29.073 29.700 -0.347 0.000 0.746 20 E HN 0.485 nan 8.360 nan 0.000 0.452 21 R N 0.750 121.159 120.500 -0.152 0.000 2.083 21 R HA -0.141 4.199 4.340 0.000 0.000 0.237 21 R C 2.218 178.435 176.300 -0.138 0.000 1.137 21 R CA 1.535 57.565 56.100 -0.116 0.000 0.951 21 R CB -0.240 30.014 30.300 -0.077 0.000 0.851 21 R HN 0.118 nan 8.270 nan 0.000 0.434 22 A N 1.411 124.126 122.820 -0.175 0.000 1.883 22 A HA -0.169 4.151 4.320 0.000 0.000 0.217 22 A C 2.309 179.735 177.584 -0.262 0.000 1.186 22 A CA 1.427 53.336 52.037 -0.213 0.000 0.624 22 A CB -0.642 18.203 19.000 -0.260 0.000 0.822 22 A HN 0.374 nan 8.150 nan 0.000 0.444 23 L N -0.691 120.324 121.223 -0.347 0.000 1.970 23 L HA -0.206 4.134 4.340 0.000 0.000 0.212 23 L C 2.588 179.360 176.870 -0.164 0.000 1.071 23 L CA 1.569 56.252 54.840 -0.261 0.000 0.751 23 L CB -0.582 41.342 42.059 -0.225 0.000 0.889 23 L HN 0.270 nan 8.230 nan 0.000 0.432 24 V N -0.376 119.454 119.914 -0.141 0.000 2.407 24 V HA -0.258 3.862 4.120 0.000 0.000 0.248 24 V C 2.031 178.073 176.094 -0.087 0.000 1.055 24 V CA 1.746 63.987 62.300 -0.098 0.000 1.049 24 V CB -0.503 31.270 31.823 -0.083 0.000 0.662 24 V HN 0.481 nan 8.190 nan 0.000 0.455 25 E N -0.364 119.779 120.200 -0.095 0.000 2.489 25 E HA -0.002 4.349 4.350 0.000 0.000 0.193 25 E C 0.504 177.050 176.600 -0.089 0.000 1.057 25 E CA 0.054 56.406 56.400 -0.080 0.000 0.866 25 E CB -0.180 29.477 29.700 -0.071 0.000 0.916 25 E HN 0.579 nan 8.360 nan 0.000 0.500 26 N N 2.405 121.039 118.700 -0.110 0.000 2.714 26 N HA -0.185 4.555 4.740 0.000 0.000 0.252 26 N C -1.146 174.296 175.510 -0.113 0.000 1.014 26 N CA 0.579 53.555 53.050 -0.123 0.000 0.735 26 N CB -0.870 37.548 38.487 -0.114 0.000 0.924 26 N HN 0.113 nan 8.380 nan 0.000 0.540 27 D N 0.459 120.790 120.400 -0.114 0.000 2.483 27 D HA 0.170 4.810 4.640 0.000 0.000 0.220 27 D C 1.529 177.773 176.300 -0.093 0.000 1.173 27 D CA -0.307 53.639 54.000 -0.091 0.000 0.964 27 D CB -0.234 40.520 40.800 -0.078 0.000 1.046 27 D HN 0.447 nan 8.370 nan 0.000 0.517 28 I N 1.971 122.488 120.570 -0.089 0.000 2.208 28 I HA -0.271 3.899 4.170 0.000 0.000 0.245 28 I C 2.049 178.139 176.117 -0.046 0.000 1.097 28 I CA 1.011 62.262 61.300 -0.082 0.000 1.363 28 I CB 0.006 37.951 38.000 -0.092 0.000 1.051 28 I HN 0.363 nan 8.210 nan 0.000 0.413 29 E N 1.131 121.309 120.200 -0.036 0.000 2.085 29 E HA -0.119 4.231 4.350 0.000 0.000 0.194 29 E C 1.328 177.937 176.600 0.014 0.000 0.994 29 E CA 0.991 57.382 56.400 -0.014 0.000 0.801 29 E CB -0.167 29.525 29.700 -0.013 0.000 0.743 29 E HN 0.529 nan 8.360 nan 0.000 0.453 33 A N 0.955 123.866 122.820 0.152 0.000 1.978 33 A HA 0.069 4.389 4.320 0.000 0.000 0.220 33 A C 1.756 179.473 177.584 0.221 0.000 1.170 33 A CA 1.157 53.289 52.037 0.159 0.000 0.636 33 A CB -0.421 18.660 19.000 0.135 0.000 0.810 33 A HN 0.239 nan 8.150 nan 0.000 0.448 34 L N -2.597 118.801 121.223 0.292 0.000 2.640 34 L HA 0.329 4.669 4.340 0.000 0.000 0.230 34 L C -0.123 176.844 176.870 0.163 0.000 1.123 34 L CA -0.310 54.710 54.840 0.300 0.000 0.900 34 L CB 0.330 42.657 42.059 0.447 0.000 1.146 34 L HN 0.319 nan 8.230 nan 0.000 0.484 35 F N -0.418 119.608 119.950 0.127 0.000 2.444 35 F HA 0.309 4.836 4.527 -0.000 0.000 0.342 35 F C -0.127 175.794 175.800 0.202 0.000 1.121 35 F CA -1.167 56.881 58.000 0.079 0.000 0.997 35 F CB 1.090 40.162 39.000 0.121 0.000 1.130 35 F HN -0.120 nan 8.300 nan 0.000 0.454 36 W N 6.196 127.518 121.300 0.037 0.000 2.257 36 W HA 0.039 4.699 4.660 0.000 0.000 0.337 36 W C -0.561 176.123 176.519 0.274 0.000 1.321 36 W CA 0.088 57.498 57.345 0.108 0.000 1.267 36 W CB -0.097 29.351 29.460 -0.022 0.000 1.187 36 W HN 0.479 nan 8.180 nan 0.000 0.565 37 H N 4.174 123.235 119.070 -0.015 0.000 2.530 37 H HA 0.388 4.944 4.556 0.000 0.000 0.246 37 H C -0.481 174.644 175.328 -0.337 0.000 1.346 37 H CA 0.076 56.062 56.048 -0.103 0.000 1.424 37 H CB 0.094 29.861 29.762 0.009 0.000 1.445 37 H HN 0.276 nan 8.280 nan 0.000 0.511 38 T N 0.632 114.748 114.554 -0.730 0.000 2.864 38 T HA 0.289 4.639 4.350 0.000 0.000 0.299 38 T C -2.303 172.060 174.700 -0.563 0.000 1.166 38 T CA -2.156 59.496 62.100 -0.747 0.000 1.007 38 T CB 1.784 69.978 68.868 -1.124 0.000 1.219 38 T HN 0.003 nan 8.240 nan 0.000 0.506 39 P HA 0.039 nan 4.420 nan 0.000 0.222 39 P C 0.855 178.029 177.300 -0.211 0.000 1.147 39 P CA 0.843 63.793 63.100 -0.251 0.000 0.790 39 P CB 0.060 31.655 31.700 -0.175 0.000 0.780 40 E N -1.452 118.567 120.200 -0.301 0.000 2.358 40 E HA -0.012 4.338 4.350 0.000 0.000 0.195 40 E C 0.398 176.961 176.600 -0.061 0.000 1.010 40 E CA 0.547 56.860 56.400 -0.146 0.000 0.856 40 E CB -1.047 28.618 29.700 -0.058 0.000 0.795 40 E HN 0.204 nan 8.360 nan 0.000 0.504 41 T N 0.653 115.085 114.554 -0.204 0.000 2.928 41 T HA 0.237 4.587 4.350 0.000 0.000 0.305 41 T C -0.011 174.721 174.700 0.054 0.000 1.035 41 T CA -0.098 62.039 62.100 0.062 0.000 1.145 41 T CB 1.090 70.013 68.868 0.092 0.000 0.963 41 T HN -0.205 nan 8.240 nan 0.000 0.545 42 V N 3.694 123.639 119.914 0.051 0.000 2.588 42 V HA 0.595 4.715 4.120 0.000 0.000 0.304 42 V C -0.019 175.969 176.094 -0.177 0.000 1.042 42 V CA -0.943 61.270 62.300 -0.145 0.000 0.877 42 V CB 1.964 33.628 31.823 -0.264 0.000 0.996 42 V HN 0.780 nan 8.190 nan 0.000 0.425 43 R N 3.149 123.477 120.500 -0.287 0.000 2.476 43 R HA 0.534 4.874 4.340 0.000 0.000 0.305 43 R C -2.004 174.098 176.300 -0.330 0.000 0.965 43 R CA -0.582 55.375 56.100 -0.239 0.000 0.867 43 R CB 1.327 31.515 30.300 -0.188 0.000 1.176 43 R HN 0.615 nan 8.270 nan 0.000 0.447 44 Y N 2.364 122.549 120.300 -0.192 0.000 2.385 44 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 44 Y C 0.902 176.722 175.900 -0.134 0.000 0.965 44 Y CA -0.727 57.216 58.100 -0.262 0.000 1.180 44 Y CB 1.767 39.913 38.460 -0.524 0.000 1.139 44 Y HN 0.750 nan 8.280 nan 0.000 0.502 45 G N 2.132 110.904 108.800 -0.047 0.000 2.568 45 G HA2 0.371 4.331 3.960 0.000 0.000 0.293 45 G HA3 0.371 4.331 3.960 0.000 0.000 0.293 45 G C 0.942 175.869 174.900 0.045 0.000 1.347 45 G CA -0.734 44.325 45.100 -0.068 0.000 1.039 45 G HN 0.673 nan 8.290 nan 0.000 0.523 46 I N 0.071 120.693 120.570 0.086 0.000 2.226 46 I HA -0.126 4.044 4.170 0.000 0.000 0.245 46 I C 2.330 178.493 176.117 0.076 0.000 1.100 46 I CA 1.912 63.288 61.300 0.127 0.000 1.374 46 I CB 0.075 38.179 38.000 0.173 0.000 1.057 46 I HN 0.434 nan 8.210 nan 0.000 0.413 47 A N -0.237 122.611 122.820 0.046 0.000 2.624 47 A HA 0.250 4.570 4.320 0.000 0.000 0.287 47 A C 0.077 177.655 177.584 -0.011 0.000 1.087 47 A CA -0.319 51.738 52.037 0.033 0.000 0.964 47 A CB 0.040 19.081 19.000 0.069 0.000 1.231 47 A HN 0.312 nan 8.150 nan 0.000 0.551 48 E N -1.018 119.138 120.200 -0.073 0.000 2.423 48 E HA 0.589 4.939 4.350 0.000 0.000 0.280 48 E C -1.972 174.538 176.600 -0.150 0.000 1.030 48 E CA -0.705 55.617 56.400 -0.129 0.000 0.812 48 E CB 1.272 30.841 29.700 -0.218 0.000 1.313 48 E HN 0.100 nan 8.360 nan 0.000 0.456 49 V N 0.899 120.733 119.914 -0.134 0.000 2.638 49 V HA 0.420 4.541 4.120 0.000 0.000 0.306 49 V C -1.018 174.950 176.094 -0.211 0.000 1.052 49 V CA -0.594 61.644 62.300 -0.103 0.000 0.885 49 V CB 1.720 33.523 31.823 -0.034 0.000 0.999 49 V HN 0.620 nan 8.190 nan 0.000 0.424 50 Q N 2.568 122.173 119.800 -0.326 0.000 2.323 50 Q HA 0.589 4.929 4.340 0.000 0.000 0.271 50 Q C -1.507 174.262 176.000 -0.386 0.000 1.048 50 Q CA -0.579 55.053 55.803 -0.285 0.000 0.792 50 Q CB 2.604 31.188 28.738 -0.257 0.000 1.280 50 Q HN 0.837 nan 8.270 nan 0.000 0.441 51 H N 0.641 119.678 119.070 -0.054 0.000 2.587 51 H HA 0.689 5.245 4.556 0.000 0.000 0.325 51 H C -0.066 175.221 175.328 -0.069 0.000 1.012 51 H CA -0.019 55.994 56.048 -0.058 0.000 1.213 51 H CB 1.822 31.562 29.762 -0.036 0.000 1.431 51 H HN 0.848 nan 8.280 nan 0.000 0.492 52 G N 1.055 109.858 108.800 0.006 0.000 2.788 52 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 52 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 52 G C 1.078 175.927 174.900 -0.084 0.000 1.147 52 G CA -0.393 44.662 45.100 -0.075 0.000 0.755 52 G HN 0.890 nan 8.290 nan 0.000 0.634 53 G N -0.062 108.639 108.800 -0.165 0.000 2.503 53 G HA2 -0.105 3.855 3.960 0.000 0.000 0.221 53 G HA3 -0.105 3.855 3.960 0.000 0.000 0.221 53 G C 1.562 176.508 174.900 0.076 0.000 1.131 53 G CA 2.130 47.199 45.100 -0.053 0.000 0.756 53 G HN 1.097 nan 8.290 nan 0.000 0.572 54 E N 0.332 120.514 120.200 -0.029 0.000 2.072 54 E HA 0.059 4.409 4.350 0.000 0.000 0.191 54 E C 3.097 179.742 176.600 0.075 0.000 0.985 54 E CA 1.089 57.541 56.400 0.086 0.000 0.801 54 E CB -0.617 29.092 29.700 0.016 0.000 0.750 54 E HN 0.609 nan 8.360 nan 0.000 0.452 55 A N 0.493 123.336 122.820 0.037 0.000 1.902 55 A HA -0.109 4.211 4.320 0.000 0.000 0.217 55 A C 2.291 179.922 177.584 0.078 0.000 1.181 55 A CA 1.589 53.655 52.037 0.048 0.000 0.623 55 A CB -0.599 18.413 19.000 0.020 0.000 0.818 55 A HN 0.442 nan 8.150 nan 0.000 0.443 56 I N -1.144 119.449 120.570 0.039 0.000 2.252 56 I HA -0.237 3.933 4.170 0.000 0.000 0.245 56 I C 2.774 178.967 176.117 0.127 0.000 1.102 56 I CA 1.228 62.547 61.300 0.032 0.000 1.385 56 I CB -0.346 37.562 38.000 -0.153 0.000 1.064 56 I HN 0.273 nan 8.210 nan 0.000 0.414 57 R N 0.686 121.243 120.500 0.094 0.000 2.096 57 R HA -0.110 4.230 4.340 0.000 0.000 0.235 57 R C 2.414 178.746 176.300 0.054 0.000 1.127 57 R CA 1.439 57.575 56.100 0.061 0.000 0.968 57 R CB -0.367 29.963 30.300 0.051 0.000 0.861 57 R HN 0.368 nan 8.270 nan 0.000 0.440 58 A N 0.265 123.136 122.820 0.085 0.000 1.929 58 A HA -0.183 4.137 4.320 0.000 0.000 0.216 58 A C 1.840 179.470 177.584 0.077 0.000 1.176 58 A CA 0.937 53.012 52.037 0.064 0.000 0.628 58 A CB -0.733 18.310 19.000 0.072 0.000 0.816 58 A HN 0.593 nan 8.150 nan 0.000 0.444 59 W N 1.088 122.365 121.300 -0.037 0.000 2.335 59 W HA -0.185 4.475 4.660 -0.000 0.000 0.311 59 W C 2.237 178.730 176.519 -0.044 0.000 1.213 59 W CA 1.969 59.290 57.345 -0.039 0.000 1.274 59 W CB -0.231 29.200 29.460 -0.049 0.000 1.148 59 W HN 0.223 nan 8.180 nan 0.000 0.498 60 R N 0.073 120.410 120.500 -0.271 0.000 2.105 60 R HA -0.176 4.164 4.340 0.000 0.000 0.239 60 R C 1.897 177.963 176.300 -0.391 0.000 1.135 60 R CA 1.616 57.414 56.100 -0.502 0.000 0.967 60 R CB -0.634 29.548 30.300 -0.196 0.000 0.861 60 R HN 0.240 nan 8.270 nan 0.000 0.442 61 E N 0.498 120.558 120.200 -0.232 0.000 2.204 61 E HA -0.182 4.168 4.350 0.000 0.000 0.195 61 E C 1.730 178.217 176.600 -0.188 0.000 0.990 61 E CA 1.209 57.507 56.400 -0.169 0.000 0.821 61 E CB 0.051 29.694 29.700 -0.095 0.000 0.750 61 E HN 0.535 nan 8.360 nan 0.000 0.477 62 R N -0.434 119.918 120.500 -0.246 0.000 2.469 62 R HA 0.163 4.503 4.340 0.000 0.000 0.250 62 R C 1.268 177.415 176.300 -0.255 0.000 0.909 62 R CA 0.099 56.084 56.100 -0.191 0.000 1.050 62 R CB -0.649 29.587 30.300 -0.107 0.000 1.256 62 R HN 0.084 nan 8.270 nan 0.000 0.550 63 C N 1.261 120.270 119.300 -0.486 0.000 2.580 63 C HA 0.415 4.875 4.460 0.000 0.000 0.371 63 C C 0.322 175.137 174.990 -0.291 0.000 1.308 63 C CA -1.129 57.595 59.018 -0.490 0.000 2.428 63 C CB 0.927 27.985 27.740 -1.137 0.000 2.529 63 C HN 0.298 nan 8.230 nan 0.000 0.657 64 E N 2.607 122.717 120.200 -0.149 0.000 2.360 64 E HA 0.336 4.686 4.350 0.000 0.000 0.269 64 E C -1.867 174.671 176.600 -0.103 0.000 1.022 64 E CA -1.047 55.300 56.400 -0.088 0.000 0.887 64 E CB 0.127 29.818 29.700 -0.016 0.000 0.990 64 E HN 0.610 nan 8.360 nan 0.000 0.426 65 P HA 0.023 nan 4.420 nan 0.000 0.272 65 P C -0.192 177.082 177.300 -0.043 0.000 1.240 65 P CA -0.517 62.527 63.100 -0.094 0.000 0.791 65 P CB 0.304 31.953 31.700 -0.086 0.000 0.978 66 V N -1.883 118.005 119.914 -0.043 0.000 2.999 66 V HA 0.214 4.334 4.120 0.000 0.000 0.307 66 V C -2.212 173.878 176.094 -0.007 0.000 1.084 66 V CA -1.444 60.846 62.300 -0.018 0.000 1.155 66 V CB -1.255 30.536 31.823 -0.052 0.000 0.975 66 V HN 0.431 nan 8.190 nan 0.000 0.490 67 P HA 0.273 nan 4.420 nan 0.000 0.271 67 P C 0.079 177.386 177.300 0.012 0.000 1.216 67 P CA -0.388 62.728 63.100 0.026 0.000 0.776 67 P CB 0.586 32.321 31.700 0.058 0.000 0.881 68 K N 1.425 121.828 120.400 0.005 0.000 2.152 68 K HA -0.101 4.219 4.320 0.000 0.000 0.206 68 K C 1.626 178.230 176.600 0.007 0.000 1.048 68 K CA 1.659 57.944 56.287 -0.003 0.000 0.933 68 K CB -0.863 31.634 32.500 -0.005 0.000 0.721 68 K HN 0.547 nan 8.250 nan 0.000 0.447 69 S N 0.093 115.807 115.700 0.024 0.000 2.660 69 S HA -0.007 4.463 4.470 0.000 0.000 0.223 69 S C 0.745 175.379 174.600 0.056 0.000 0.963 69 S CA -0.372 57.850 58.200 0.037 0.000 0.932 69 S CB -0.329 62.898 63.200 0.045 0.000 0.775 69 S HN 0.190 nan 8.310 nan 0.000 0.531 70 R N 2.153 122.686 120.500 0.054 0.000 2.504 70 R HA 0.080 4.420 4.340 0.000 0.000 0.291 70 R C -0.344 175.990 176.300 0.057 0.000 0.974 70 R CA 0.548 56.695 56.100 0.079 0.000 1.077 70 R CB 0.230 30.546 30.300 0.027 0.000 0.926 70 R HN 0.324 nan 8.270 nan 0.000 0.407 71 K N 5.799 126.252 120.400 0.090 0.000 2.471 71 K HA 0.285 4.605 4.320 0.000 0.000 0.252 71 K C -0.857 175.686 176.600 -0.095 0.000 0.938 71 K CA -0.673 55.601 56.287 -0.022 0.000 0.796 71 K CB 1.115 33.592 32.500 -0.040 0.000 1.161 71 K HN 0.504 nan 8.250 nan 0.000 0.425 72 L N 4.219 125.365 121.223 -0.127 0.000 2.418 72 L HA 0.396 4.736 4.340 0.000 0.000 0.265 72 L C 0.030 176.664 176.870 -0.393 0.000 1.143 72 L CA -0.552 54.254 54.840 -0.056 0.000 0.809 72 L CB 0.706 42.820 42.059 0.092 0.000 1.124 72 L HN 0.595 nan 8.230 nan 0.000 0.456 73 H N 1.958 121.113 119.070 0.143 0.000 2.851 73 H HA 0.341 4.897 4.556 -0.000 0.000 0.372 73 H C -0.443 174.930 175.328 0.075 0.000 1.158 73 H CA -0.896 55.205 56.048 0.088 0.000 1.159 73 H CB 1.785 31.584 29.762 0.062 0.000 1.757 73 H HN 0.467 nan 8.280 nan 0.000 0.546 74 R N 0.500 121.099 120.500 0.166 0.000 3.264 74 R HA -0.105 4.235 4.340 0.000 0.000 0.251 74 R C -0.614 175.723 176.300 0.062 0.000 0.971 74 R CA 0.522 56.678 56.100 0.093 0.000 0.658 74 R CB -1.779 28.570 30.300 0.083 0.000 1.095 74 R HN 0.524 nan 8.270 nan 0.000 0.443 75 T N 0.560 115.141 114.554 0.045 0.000 2.814 75 T HA 0.339 4.689 4.350 0.000 0.000 0.297 75 T C 0.466 175.122 174.700 -0.073 0.000 0.956 75 T CA -0.312 61.778 62.100 -0.016 0.000 1.123 75 T CB 1.446 70.308 68.868 -0.009 0.000 0.902 75 T HN 0.049 nan 8.240 nan 0.000 0.528 76 V N 4.797 124.646 119.914 -0.108 0.000 2.378 76 V HA 0.366 4.486 4.120 0.000 0.000 0.288 76 V C -0.080 175.903 176.094 -0.184 0.000 1.016 76 V CA -0.798 61.434 62.300 -0.113 0.000 0.840 76 V CB 1.694 33.479 31.823 -0.063 0.000 0.994 76 V HN 0.673 nan 8.190 nan 0.000 0.431 77 V N 4.347 124.134 119.914 -0.211 0.000 2.370 77 V HA 0.546 4.666 4.120 0.000 0.000 0.283 77 V C 0.176 176.129 176.094 -0.236 0.000 1.023 77 V CA -0.100 62.037 62.300 -0.272 0.000 0.857 77 V CB 1.902 33.530 31.823 -0.325 0.000 0.985 77 V HN 0.949 nan 8.190 nan 0.000 0.443 78 T N 3.200 117.611 114.554 -0.238 0.000 2.841 78 T HA 0.574 4.924 4.350 0.000 0.000 0.285 78 T C -0.018 174.392 174.700 -0.483 0.000 0.991 78 T CA -0.545 61.356 62.100 -0.332 0.000 0.966 78 T CB 1.627 70.336 68.868 -0.265 0.000 0.962 78 T HN 0.837 nan 8.240 nan 0.000 0.438 79 T N 0.305 114.518 114.554 -0.568 0.000 2.888 79 T HA 0.813 5.163 4.350 0.000 0.000 0.284 79 T C -0.974 173.334 174.700 -0.654 0.000 1.017 79 T CA -0.793 61.046 62.100 -0.435 0.000 1.022 79 T CB 0.767 69.512 68.868 -0.205 0.000 1.013 79 T HN 0.329 nan 8.240 nan 0.000 0.465 80 F N 1.200 121.247 119.950 0.160 0.000 2.507 80 F HA 0.651 5.178 4.527 0.000 0.000 0.328 80 F C 1.294 177.211 175.800 0.194 0.000 1.136 80 F CA -0.061 58.045 58.000 0.177 0.000 0.930 80 F CB 1.514 40.645 39.000 0.219 0.000 1.166 80 F HN 1.232 nan 8.300 nan 0.000 0.436 81 G N 2.255 111.197 108.800 0.237 0.000 2.582 81 G HA2 -0.338 3.622 3.960 0.000 0.000 0.288 81 G HA3 -0.338 3.622 3.960 0.000 0.000 0.288 81 G C 0.939 175.884 174.900 0.075 0.000 1.247 81 G CA 0.585 45.761 45.100 0.128 0.000 0.972 81 G HN 1.055 nan 8.290 nan 0.000 0.557 82 T N -3.804 110.747 114.554 -0.005 0.000 3.023 82 T HA 0.381 4.731 4.350 0.000 0.000 0.253 82 T C 0.957 175.627 174.700 -0.049 0.000 1.038 82 T CA 1.407 63.508 62.100 0.002 0.000 0.962 82 T CB 0.464 69.306 68.868 -0.044 0.000 1.018 82 T HN 0.418 nan 8.240 nan 0.000 0.521 83 D N -0.023 120.211 120.400 -0.276 0.000 2.527 83 D HA 0.308 4.948 4.640 0.000 0.000 0.224 83 D C -0.867 175.134 176.300 -0.498 0.000 1.217 83 D CA -0.095 53.526 54.000 -0.632 0.000 0.819 83 D CB 0.639 40.885 40.800 -0.923 0.000 1.061 83 D HN 0.357 nan 8.370 nan 0.000 0.515 84 F N 1.027 121.197 119.950 0.366 0.000 2.599 84 F HA 0.732 5.259 4.527 -0.000 0.000 0.311 84 F C -0.102 175.991 175.800 0.488 0.000 1.076 84 F CA -1.462 56.785 58.000 0.411 0.000 0.937 84 F CB 1.993 41.164 39.000 0.284 0.000 1.282 84 F HN -0.199 nan 8.300 nan 0.000 0.460 85 A N 0.424 123.637 122.820 0.655 0.000 2.608 85 A HA 0.795 5.115 4.320 0.000 0.000 0.292 85 A C -1.078 176.734 177.584 0.379 0.000 1.066 85 A CA -0.615 51.647 52.037 0.375 0.000 0.676 85 A CB 1.508 20.495 19.000 -0.022 0.000 1.277 85 A HN 0.909 nan 8.150 nan 0.000 0.413 86 T N -1.387 113.327 114.554 0.267 0.000 2.863 86 T HA 0.727 5.077 4.350 0.000 0.000 0.285 86 T C -0.894 173.840 174.700 0.056 0.000 1.009 86 T CA -0.692 61.538 62.100 0.217 0.000 0.989 86 T CB 1.393 70.387 68.868 0.210 0.000 1.004 86 T HN 1.172 nan 8.240 nan 0.000 0.455 87 V N 2.493 122.454 119.914 0.078 0.000 2.444 87 V HA 0.619 4.739 4.120 0.000 0.000 0.294 87 V C -0.295 175.761 176.094 -0.064 0.000 1.022 87 V CA -0.762 61.450 62.300 -0.148 0.000 0.850 87 V CB 1.768 33.343 31.823 -0.412 0.000 0.992 87 V HN 1.106 nan 8.190 nan 0.000 0.426 88 S N 2.887 118.532 115.700 -0.091 0.000 2.478 88 S HA 0.761 5.231 4.470 0.000 0.000 0.312 88 S C -0.238 174.361 174.600 -0.001 0.000 1.094 88 S CA -0.534 57.665 58.200 -0.001 0.000 1.081 88 S CB 1.890 65.099 63.200 0.014 0.000 1.007 88 S HN 0.823 nan 8.310 nan 0.000 0.475 89 T N 2.137 116.756 114.554 0.107 0.000 2.883 89 T HA 0.457 4.807 4.350 0.000 0.000 0.301 89 T C -1.285 173.564 174.700 0.248 0.000 1.158 89 T CA -0.647 61.557 62.100 0.173 0.000 1.007 89 T CB 1.249 70.276 68.868 0.264 0.000 1.186 89 T HN 0.608 nan 8.240 nan 0.000 0.499 90 E N 1.197 121.533 120.200 0.228 0.000 2.232 90 E HA 0.714 5.064 4.350 0.000 0.000 0.265 90 E C -1.083 175.742 176.600 0.375 0.000 1.001 90 E CA -0.697 55.820 56.400 0.194 0.000 0.870 90 E CB 1.289 31.045 29.700 0.094 0.000 1.175 90 E HN 0.519 nan 8.360 nan 0.000 0.407 91 F N -1.832 118.252 119.950 0.224 0.000 2.641 91 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 91 F C -0.819 175.119 175.800 0.228 0.000 1.105 91 F CA -0.936 57.208 58.000 0.240 0.000 0.964 91 F CB 1.152 40.246 39.000 0.157 0.000 1.294 91 F HN 0.372 nan 8.300 nan 0.000 0.442 92 T N -0.779 114.014 114.554 0.399 0.000 2.907 92 T HA 0.920 5.270 4.350 0.000 0.000 0.290 92 T C -0.643 174.218 174.700 0.268 0.000 1.066 92 T CA -0.206 62.046 62.100 0.254 0.000 1.012 92 T CB 1.553 70.564 68.868 0.237 0.000 1.184 92 T HN 1.654 nan 8.240 nan 0.000 0.522 93 S N -0.643 115.168 115.700 0.185 0.000 2.643 93 S HA 0.440 4.910 4.470 0.000 0.000 0.270 93 S C -0.705 173.956 174.600 0.101 0.000 1.166 93 S CA -0.784 57.505 58.200 0.147 0.000 0.815 93 S CB 1.140 64.434 63.200 0.157 0.000 1.139 93 S HN 0.577 nan 8.310 nan 0.000 0.472 94 D N 0.799 121.246 120.400 0.078 0.000 2.347 94 D HA 0.217 4.857 4.640 0.000 0.000 0.215 94 D C 1.781 178.114 176.300 0.055 0.000 0.976 94 D CA 1.102 55.136 54.000 0.058 0.000 0.884 94 D CB -0.348 40.479 40.800 0.045 0.000 0.915 94 D HN 0.662 nan 8.370 nan 0.000 0.526 95 A N -0.188 122.672 122.820 0.066 0.000 2.119 95 A HA 0.060 4.380 4.320 0.000 0.000 0.216 95 A C 1.221 178.843 177.584 0.063 0.000 1.152 95 A CA 0.723 52.797 52.037 0.062 0.000 0.708 95 A CB 0.242 19.284 19.000 0.069 0.000 0.805 95 A HN 0.179 nan 8.150 nan 0.000 0.460 96 T N -1.766 112.828 114.554 0.067 0.000 2.932 96 T HA 0.479 4.830 4.350 0.000 0.000 0.318 96 T C -2.637 172.087 174.700 0.040 0.000 1.265 96 T CA -0.891 61.242 62.100 0.056 0.000 1.036 96 T CB 1.886 70.796 68.868 0.071 0.000 1.209 96 T HN -0.041 nan 8.240 nan 0.000 0.484 97 P HA 0.252 nan 4.420 nan 0.000 0.249 97 P C 0.140 177.437 177.300 -0.005 0.000 1.229 97 P CA 0.059 63.165 63.100 0.011 0.000 0.788 97 P CB 0.132 31.837 31.700 0.008 0.000 1.072 98 L N 0.024 121.243 121.223 -0.006 0.000 2.399 98 L HA 0.327 4.667 4.340 0.000 0.000 0.266 98 L C 0.490 177.314 176.870 -0.077 0.000 1.114 98 L CA -1.344 53.476 54.840 -0.033 0.000 0.804 98 L CB 0.604 42.650 42.059 -0.021 0.000 1.146 98 L HN -0.144 nan 8.230 nan 0.000 0.451 99 L N 1.209 122.365 121.223 -0.113 0.000 2.292 99 L HA 0.581 4.921 4.340 0.000 0.000 0.284 99 L C 0.239 176.921 176.870 -0.314 0.000 1.065 99 L CA 0.298 55.024 54.840 -0.188 0.000 0.806 99 L CB 1.182 43.152 42.059 -0.148 0.000 1.175 99 L HN 0.546 nan 8.230 nan 0.000 0.431 100 G N 4.310 112.714 108.800 -0.660 0.000 2.389 100 G HA2 0.672 4.632 3.960 0.000 0.000 0.317 100 G HA3 0.672 4.632 3.960 0.000 0.000 0.317 100 G C -0.896 173.504 174.900 -0.833 0.000 1.137 100 G CA -0.685 43.686 45.100 -1.215 0.000 0.870 100 G HN 0.605 nan 8.290 nan 0.000 0.496 101 R N 0.185 120.502 120.500 -0.306 0.000 2.621 101 R HA 0.574 4.914 4.340 0.000 0.000 0.292 101 R C -0.169 176.305 176.300 0.290 0.000 0.969 101 R CA -0.678 55.434 56.100 0.020 0.000 0.887 101 R CB 2.400 32.682 30.300 -0.031 0.000 1.180 101 R HN 0.675 nan 8.270 nan 0.000 0.450 105 T N 1.323 115.839 114.554 -0.063 0.000 2.795 105 T HA 0.574 4.924 4.350 0.000 0.000 0.282 105 T C -1.108 173.547 174.700 -0.075 0.000 0.980 105 T CA -0.309 61.809 62.100 0.030 0.000 1.012 105 T CB 0.485 69.343 68.868 -0.017 0.000 0.936 105 T HN 0.270 nan 8.240 nan 0.000 0.457 106 W N 1.595 122.925 121.300 0.049 0.000 2.666 106 W HA 0.709 5.369 4.660 0.000 0.000 0.334 106 W C -0.219 176.484 176.519 0.307 0.000 1.051 106 W CA -0.653 56.770 57.345 0.131 0.000 1.224 106 W CB 1.540 31.074 29.460 0.124 0.000 1.405 106 W HN 0.782 nan 8.180 nan 0.000 0.513 107 A N 2.713 125.818 122.820 0.475 0.000 2.515 107 A HA 0.766 5.086 4.320 0.000 0.000 0.298 107 A C -1.411 176.147 177.584 -0.044 0.000 1.059 107 A CA -1.058 51.137 52.037 0.265 0.000 0.698 107 A CB 1.935 20.983 19.000 0.081 0.000 1.289 107 A HN 0.638 nan 8.150 nan 0.000 0.404 108 R N 2.977 123.170 120.500 -0.512 0.000 2.287 108 R HA 0.430 4.770 4.340 0.000 0.000 0.316 108 R C -0.547 175.497 176.300 -0.427 0.000 1.050 108 R CA -0.377 55.294 56.100 -0.716 0.000 0.983 108 R CB 0.131 29.627 30.300 -1.339 0.000 1.140 108 R HN 0.809 nan 8.270 nan 0.000 0.528 109 L N 1.426 122.491 121.223 -0.263 0.000 2.313 109 L HA 0.026 4.366 4.340 0.000 0.000 0.214 109 L C 0.607 177.396 176.870 -0.134 0.000 1.119 109 L CA 0.659 55.395 54.840 -0.173 0.000 0.809 109 L CB 0.014 41.997 42.059 -0.126 0.000 0.933 109 L HN 0.565 nan 8.230 nan 0.000 0.449 110 S N -3.784 111.829 115.700 -0.146 0.000 2.565 110 S HA 0.412 4.882 4.470 0.000 0.000 0.269 110 S C -2.437 172.077 174.600 -0.143 0.000 1.153 110 S CA -1.134 56.995 58.200 -0.118 0.000 0.835 110 S CB 1.515 64.682 63.200 -0.054 0.000 1.122 110 S HN -0.313 nan 8.310 nan 0.000 0.462 111 P HA -0.030 nan 4.420 nan 0.000 0.216 111 P C 1.625 178.881 177.300 -0.073 0.000 1.153 111 P CA 2.234 65.266 63.100 -0.112 0.000 0.858 111 P CB -0.240 31.413 31.700 -0.078 0.000 0.789 112 A N -0.200 122.594 122.820 -0.043 0.000 1.933 112 A HA -0.201 4.120 4.320 0.000 0.000 0.218 112 A C 1.911 179.494 177.584 -0.002 0.000 1.175 112 A CA 2.004 54.033 52.037 -0.014 0.000 0.628 112 A CB -1.319 17.680 19.000 -0.002 0.000 0.814 112 A HN 0.095 nan 8.150 nan 0.000 0.444 113 D N -0.767 119.626 120.400 -0.012 0.000 2.183 113 D HA 0.251 4.891 4.640 0.000 0.000 0.203 113 D C 1.489 177.796 176.300 0.012 0.000 0.969 113 D CA 1.295 55.304 54.000 0.016 0.000 0.842 113 D CB -0.482 40.328 40.800 0.017 0.000 0.957 113 D HN 0.655 nan 8.370 nan 0.000 0.484 114 G N 0.010 108.773 108.800 -0.063 0.000 2.697 114 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 114 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 114 G C -0.769 174.090 174.900 -0.070 0.000 1.346 114 G CA -0.317 44.740 45.100 -0.071 0.000 0.887 114 G HN 0.219 nan 8.290 nan 0.000 0.569 115 W N 0.884 122.260 121.300 0.127 0.000 2.287 115 W HA 0.638 5.298 4.660 0.000 0.000 0.313 115 W C 0.793 177.505 176.519 0.322 0.000 1.267 115 W CA -0.074 57.406 57.345 0.225 0.000 1.201 115 W CB 1.004 30.595 29.460 0.217 0.000 1.196 115 W HN 0.540 nan 8.180 nan 0.000 0.536 116 K N 2.842 123.531 120.400 0.482 0.000 2.477 116 K HA 0.487 4.807 4.320 0.000 0.000 0.255 116 K C -1.004 175.405 176.600 -0.318 0.000 0.952 116 K CA -1.088 55.264 56.287 0.108 0.000 0.826 116 K CB 2.173 34.706 32.500 0.055 0.000 1.331 116 K HN 0.270 nan 8.250 nan 0.000 0.437 117 I N 2.886 122.872 120.570 -0.974 0.000 2.436 117 I HA -0.029 4.141 4.170 0.000 0.000 0.289 117 I C 1.298 176.885 176.117 -0.884 0.000 1.083 117 I CA -0.123 60.371 61.300 -1.344 0.000 1.372 117 I CB 0.815 37.722 38.000 -1.821 0.000 1.408 117 I HN 0.473 nan 8.210 nan 0.000 0.516 118 V N 3.205 122.786 119.914 -0.555 0.000 3.471 118 V HA 0.567 4.687 4.120 0.000 0.000 0.258 118 V C 0.685 176.721 176.094 -0.096 0.000 1.192 118 V CA 0.423 62.570 62.300 -0.255 0.000 1.116 118 V CB -0.220 31.325 31.823 -0.463 0.000 0.792 118 V HN 0.720 nan 8.190 nan 0.000 0.459 119 A N -0.351 122.317 122.820 -0.254 0.000 2.566 119 A HA 0.941 5.261 4.320 0.000 0.000 0.297 119 A C -0.741 176.762 177.584 -0.134 0.000 1.059 119 A CA 0.069 52.035 52.037 -0.119 0.000 0.691 119 A CB 1.419 20.377 19.000 -0.070 0.000 1.282 119 A HN 1.570 nan 8.150 nan 0.000 0.401 120 A N 1.142 123.960 122.820 -0.002 0.000 2.515 120 A HA 0.832 5.152 4.320 0.000 0.000 0.298 120 A C -1.143 176.528 177.584 0.144 0.000 1.059 120 A CA -0.287 51.800 52.037 0.083 0.000 0.698 120 A CB 1.130 20.239 19.000 0.182 0.000 1.289 120 A HN 1.359 nan 8.150 nan 0.000 0.404 121 H N 0.753 119.882 119.070 0.100 0.000 2.840 121 H HA 0.650 5.206 4.556 0.000 0.000 0.340 121 H C -1.835 173.600 175.328 0.179 0.000 1.004 121 H CA -0.693 55.454 56.048 0.164 0.000 1.288 121 H CB 1.580 31.465 29.762 0.206 0.000 1.607 121 H HN 0.483 nan 8.280 nan 0.000 0.522 122 V N 4.519 124.710 119.914 0.462 0.000 2.588 122 V HA 0.455 4.575 4.120 0.000 0.000 0.304 122 V C -0.523 175.759 176.094 0.312 0.000 1.042 122 V CA -0.543 61.962 62.300 0.341 0.000 0.877 122 V CB 1.547 33.554 31.823 0.306 0.000 0.996 122 V HN 0.891 nan 8.190 nan 0.000 0.425 123 S N 4.680 120.501 115.700 0.203 0.000 2.607 123 S HA 0.843 5.313 4.470 0.000 0.000 0.273 123 S C -1.406 173.227 174.600 0.055 0.000 1.148 123 S CA -0.914 57.363 58.200 0.128 0.000 0.833 123 S CB 1.863 65.099 63.200 0.059 0.000 1.130 123 S HN 0.479 nan 8.310 nan 0.000 0.470 124 L N 1.934 123.177 121.223 0.034 0.000 2.346 124 L HA 0.764 5.104 4.340 0.000 0.000 0.276 124 L C -0.573 176.280 176.870 -0.029 0.000 1.006 124 L CA -0.924 53.900 54.840 -0.027 0.000 0.817 124 L CB 1.582 43.651 42.059 0.018 0.000 1.272 124 L HN 0.892 nan 8.230 nan 0.000 0.421 125 I N -0.514 120.021 120.570 -0.058 0.000 3.174 125 I HA 0.863 5.033 4.170 0.000 0.000 0.313 125 I C 0.218 176.307 176.117 -0.047 0.000 1.155 125 I CA -0.952 60.323 61.300 -0.043 0.000 0.977 125 I CB 1.889 39.861 38.000 -0.045 0.000 1.248 125 I HN 0.597 nan 8.210 nan 0.000 0.453 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 128 P CB 0.000 31.674 31.700 -0.044 0.000 0.726