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 3g2x_1_D DATA FIRST_RESID 2 DATA SEQUENCE QRTLVLIKPD AFERSLVAEI MGRIEKKNFK IVSMKFWSKA PRNLIEQHYK DATA SEQUENCE EHSEQSYFND LCDFMVSGPI ISIVYEGTDA ISKIRRLQGN TNPLASAPGT DATA SEQUENCE IRGDLANDIR ENLIHASDSE DSAVDEISIW FP 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.040 176.000 0.068 0.000 1.003 2 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 2 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 3 R N 0.008 120.539 120.500 0.052 0.000 2.740 3 R HA 0.802 5.142 4.340 0.000 0.000 0.282 3 R C -1.207 175.120 176.300 0.045 0.000 0.969 3 R CA -0.735 55.395 56.100 0.050 0.000 0.918 3 R CB 2.526 32.849 30.300 0.038 0.000 1.175 3 R HN 0.673 nan 8.270 nan 0.000 0.464 4 T N 1.804 116.387 114.554 0.049 0.000 2.903 4 T HA 0.357 4.707 4.350 0.000 0.000 0.299 4 T C -1.579 173.185 174.700 0.107 0.000 1.093 4 T CA -0.655 61.478 62.100 0.056 0.000 1.002 4 T CB 1.235 70.096 68.868 -0.013 0.000 1.127 4 T HN 0.208 nan 8.240 nan 0.000 0.488 5 L N 5.243 126.556 121.223 0.149 0.000 2.282 5 L HA 0.750 5.090 4.340 0.000 0.000 0.288 5 L C -1.171 175.824 176.870 0.208 0.000 1.033 5 L CA -0.425 54.537 54.840 0.203 0.000 0.807 5 L CB 1.136 43.377 42.059 0.303 0.000 1.209 5 L HN 0.458 nan 8.230 nan 0.000 0.423 6 V N 6.286 126.303 119.914 0.172 0.000 2.555 6 V HA 0.482 4.602 4.120 0.000 0.000 0.302 6 V C -0.045 176.078 176.094 0.050 0.000 1.038 6 V CA -0.667 61.732 62.300 0.165 0.000 0.887 6 V CB 2.286 34.265 31.823 0.260 0.000 0.991 6 V HN 0.605 nan 8.190 nan 0.000 0.434 7 L N 5.342 126.596 121.223 0.051 0.000 2.325 7 L HA 0.547 4.887 4.340 0.000 0.000 0.281 7 L C -0.635 176.244 176.870 0.016 0.000 1.004 7 L CA -0.652 54.123 54.840 -0.108 0.000 0.823 7 L CB 1.735 43.609 42.059 -0.307 0.000 1.236 7 L HN 0.402 nan 8.230 nan 0.000 0.415 8 I N 3.681 124.269 120.570 0.030 0.000 2.379 8 I HA 0.201 4.371 4.170 0.000 0.000 0.290 8 I C 0.507 176.700 176.117 0.126 0.000 1.063 8 I CA -0.126 61.218 61.300 0.073 0.000 1.351 8 I CB 0.704 38.741 38.000 0.063 0.000 1.410 8 I HN 0.595 nan 8.210 nan 0.000 0.505 9 K N 7.645 128.118 120.400 0.122 0.000 2.098 9 K HA 0.305 4.625 4.320 0.000 0.000 0.244 9 K C -1.563 175.146 176.600 0.181 0.000 1.014 9 K CA -1.412 54.933 56.287 0.097 0.000 0.917 9 K CB 0.601 33.200 32.500 0.165 0.000 1.072 9 K HN 0.173 nan 8.250 nan 0.000 0.477 10 P HA -0.197 nan 4.420 nan 0.000 0.219 10 P C 0.413 177.854 177.300 0.235 0.000 1.146 10 P CA 1.289 64.410 63.100 0.035 0.000 0.808 10 P CB 0.101 31.607 31.700 -0.323 0.000 0.779 11 D N -0.462 120.124 120.400 0.310 0.000 2.224 11 D HA -0.082 4.558 4.640 0.000 0.000 0.205 11 D C 1.763 178.177 176.300 0.190 0.000 0.965 11 D CA 1.114 55.290 54.000 0.295 0.000 0.852 11 D CB -1.046 39.949 40.800 0.325 0.000 0.947 11 D HN 0.078 nan 8.370 nan 0.000 0.494 12 A N 0.259 123.173 122.820 0.157 0.000 1.940 12 A HA -0.115 4.205 4.320 0.000 0.000 0.219 12 A C 1.996 179.543 177.584 -0.062 0.000 1.176 12 A CA 1.084 53.124 52.037 0.005 0.000 0.631 12 A CB -1.062 17.883 19.000 -0.091 0.000 0.814 12 A HN 0.227 nan 8.150 nan 0.000 0.446 13 F N -0.732 119.257 119.950 0.065 0.000 2.234 13 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 13 F C 2.334 178.170 175.800 0.061 0.000 1.089 13 F CA 1.347 59.388 58.000 0.068 0.000 1.343 13 F CB -0.274 38.772 39.000 0.076 0.000 1.040 13 F HN 0.230 nan 8.300 nan 0.000 0.498 14 E N 0.812 121.161 120.200 0.249 0.000 2.077 14 E HA -0.148 4.202 4.350 0.000 0.000 0.193 14 E C 1.688 178.352 176.600 0.108 0.000 0.989 14 E CA 1.386 57.882 56.400 0.159 0.000 0.800 14 E CB -0.064 29.723 29.700 0.145 0.000 0.746 14 E HN 0.222 nan 8.360 nan 0.000 0.452 15 R N -0.687 119.865 120.500 0.087 0.000 2.388 15 R HA 0.248 4.588 4.340 0.000 0.000 0.247 15 R C -0.038 176.277 176.300 0.025 0.000 0.931 15 R CA 0.559 56.689 56.100 0.050 0.000 1.082 15 R CB 0.364 30.690 30.300 0.043 0.000 1.135 15 R HN -0.056 nan 8.270 nan 0.000 0.525 16 S N 0.582 116.294 115.700 0.019 0.000 3.641 16 S HA -0.132 4.338 4.470 0.000 0.000 0.346 16 S C 0.435 175.009 174.600 -0.044 0.000 1.074 16 S CA 0.455 58.648 58.200 -0.012 0.000 1.026 16 S CB -1.126 62.079 63.200 0.008 0.000 0.908 16 S HN 0.409 nan 8.310 nan 0.000 0.479 17 L N -0.426 120.754 121.223 -0.070 0.000 2.769 17 L HA 0.175 4.515 4.340 0.000 0.000 0.240 17 L C 1.804 178.610 176.870 -0.108 0.000 1.163 17 L CA -0.054 54.747 54.840 -0.065 0.000 0.962 17 L CB 0.255 42.293 42.059 -0.035 0.000 1.258 17 L HN 0.292 nan 8.230 nan 0.000 0.513 18 V N 0.499 120.297 119.914 -0.192 0.000 2.237 18 V HA -0.299 3.821 4.120 0.000 0.000 0.245 18 V C 2.744 178.769 176.094 -0.114 0.000 1.046 18 V CA 2.131 64.285 62.300 -0.244 0.000 1.007 18 V CB -0.688 30.854 31.823 -0.468 0.000 0.638 18 V HN 0.545 nan 8.190 nan 0.000 0.445 19 A N 0.033 122.803 122.820 -0.083 0.000 1.908 19 A HA -0.308 4.012 4.320 0.000 0.000 0.218 19 A C 2.175 179.746 177.584 -0.022 0.000 1.181 19 A CA 2.324 54.340 52.037 -0.036 0.000 0.627 19 A CB -0.609 18.375 19.000 -0.028 0.000 0.818 19 A HN 0.619 nan 8.150 nan 0.000 0.445 20 E N 0.352 120.534 120.200 -0.030 0.000 2.033 20 E HA -0.198 4.152 4.350 0.000 0.000 0.199 20 E C 1.658 178.250 176.600 -0.014 0.000 1.011 20 E CA 1.946 58.334 56.400 -0.019 0.000 0.815 20 E CB -0.495 29.192 29.700 -0.021 0.000 0.755 20 E HN 0.619 nan 8.360 nan 0.000 0.451 21 I N -0.084 120.474 120.570 -0.021 0.000 2.127 21 I HA -0.309 3.861 4.170 0.000 0.000 0.241 21 I C 2.660 178.781 176.117 0.006 0.000 1.075 21 I CA 1.597 62.891 61.300 -0.011 0.000 1.334 21 I CB -0.296 37.696 38.000 -0.014 0.000 1.040 21 I HN 0.218 nan 8.210 nan 0.000 0.405 22 M N 0.041 119.655 119.600 0.024 0.000 2.229 22 M HA -0.106 4.374 4.480 0.000 0.000 0.264 22 M C 2.366 178.700 176.300 0.056 0.000 1.063 22 M CA 1.781 57.127 55.300 0.076 0.000 1.114 22 M CB -0.809 31.846 32.600 0.091 0.000 1.387 22 M HN 0.409 nan 8.290 nan 0.000 0.420 23 G N 0.363 109.179 108.800 0.028 0.000 2.442 23 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 23 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 23 G C 1.638 176.546 174.900 0.014 0.000 1.141 23 G CA 0.677 45.790 45.100 0.021 0.000 0.763 23 G HN 0.389 nan 8.290 nan 0.000 0.554 24 R N -0.278 120.224 120.500 0.003 0.000 2.115 24 R HA 0.110 4.450 4.340 0.000 0.000 0.230 24 R C 2.506 178.803 176.300 -0.005 0.000 1.111 24 R CA 0.904 57.002 56.100 -0.004 0.000 0.976 24 R CB -0.244 30.050 30.300 -0.011 0.000 0.870 24 R HN 0.404 nan 8.270 nan 0.000 0.445 25 I N 0.002 120.554 120.570 -0.030 0.000 2.406 25 I HA -0.173 3.997 4.170 0.000 0.000 0.249 25 I C 2.412 178.546 176.117 0.027 0.000 1.122 25 I CA 0.955 62.215 61.300 -0.067 0.000 1.431 25 I CB -0.288 37.497 38.000 -0.359 0.000 1.087 25 I HN 0.243 nan 8.210 nan 0.000 0.424 26 E N 1.838 122.067 120.200 0.049 0.000 2.058 26 E HA -0.247 4.103 4.350 0.000 0.000 0.194 26 E C 2.091 178.708 176.600 0.029 0.000 0.997 26 E CA 1.364 57.808 56.400 0.073 0.000 0.801 26 E CB 0.129 29.873 29.700 0.074 0.000 0.746 26 E HN 0.355 nan 8.360 nan 0.000 0.450 27 K N 0.165 120.573 120.400 0.013 0.000 2.209 27 K HA -0.168 4.152 4.320 0.000 0.000 0.204 27 K C 2.008 178.590 176.600 -0.030 0.000 1.048 27 K CA 1.088 57.371 56.287 -0.007 0.000 0.940 27 K CB -0.039 32.458 32.500 -0.005 0.000 0.729 27 K HN -0.103 nan 8.250 nan 0.000 0.451 28 K N 1.044 121.429 120.400 -0.026 0.000 2.487 28 K HA -0.057 4.263 4.320 0.000 0.000 0.192 28 K C -0.017 176.433 176.600 -0.251 0.000 1.027 28 K CA 0.392 56.630 56.287 -0.082 0.000 1.054 28 K CB 0.001 32.518 32.500 0.029 0.000 0.824 28 K HN 0.026 nan 8.250 nan 0.000 0.510 29 N N -0.877 117.721 118.700 -0.170 0.000 2.862 29 N HA -0.185 4.555 4.740 0.000 0.000 0.248 29 N C -1.489 173.843 175.510 -0.297 0.000 1.116 29 N CA 0.453 53.381 53.050 -0.204 0.000 0.727 29 N CB -1.886 36.468 38.487 -0.221 0.000 1.083 29 N HN 0.191 nan 8.380 nan 0.000 0.555 30 F N 0.890 120.831 119.950 -0.014 0.000 2.404 30 F HA 0.439 4.966 4.527 0.000 0.000 0.339 30 F C 1.117 177.000 175.800 0.139 0.000 1.105 30 F CA -0.459 57.557 58.000 0.026 0.000 1.087 30 F CB 0.932 39.879 39.000 -0.089 0.000 1.143 30 F HN -0.298 nan 8.300 nan 0.000 0.491 31 K N 4.244 124.853 120.400 0.349 0.000 2.130 31 K HA 0.459 4.779 4.320 0.000 0.000 0.268 31 K C -0.397 176.344 176.600 0.235 0.000 0.983 31 K CA -0.480 55.949 56.287 0.237 0.000 0.893 31 K CB 1.892 34.466 32.500 0.125 0.000 1.066 31 K HN 0.578 nan 8.250 nan 0.000 0.450 32 I N 2.352 122.985 120.570 0.106 0.000 2.441 32 I HA -0.035 4.135 4.170 0.000 0.000 0.287 32 I C 1.294 177.358 176.117 -0.088 0.000 1.049 32 I CA -0.141 61.100 61.300 -0.099 0.000 1.381 32 I CB 0.916 38.834 38.000 -0.136 0.000 1.409 32 I HN 0.270 nan 8.210 nan 0.000 0.523 33 V N 4.185 124.008 119.914 -0.152 0.000 2.908 33 V HA 0.117 4.237 4.120 0.000 0.000 0.240 33 V C 0.595 176.565 176.094 -0.207 0.000 1.117 33 V CA 0.931 63.149 62.300 -0.136 0.000 1.133 33 V CB 0.794 32.545 31.823 -0.119 0.000 0.857 33 V HN 0.737 nan 8.190 nan 0.000 0.478 34 S N -0.212 115.287 115.700 -0.335 0.000 2.588 34 S HA 0.799 5.269 4.470 0.000 0.000 0.275 34 S C -0.867 173.562 174.600 -0.285 0.000 1.130 34 S CA -0.367 57.576 58.200 -0.429 0.000 0.855 34 S CB 2.561 65.156 63.200 -1.008 0.000 1.116 34 S HN 0.278 nan 8.310 nan 0.000 0.472 35 M N 2.334 121.943 119.600 0.016 0.000 2.307 35 M HA 0.416 4.896 4.480 0.000 0.000 0.279 35 M C -2.325 174.139 176.300 0.274 0.000 1.080 35 M CA -0.397 55.024 55.300 0.201 0.000 0.964 35 M CB 1.415 34.037 32.600 0.037 0.000 1.825 35 M HN 0.419 nan 8.290 nan 0.000 0.489 36 K N 3.374 123.929 120.400 0.259 0.000 2.316 36 K HA 0.524 4.844 4.320 0.000 0.000 0.251 36 K C -1.914 174.613 176.600 -0.123 0.000 0.934 36 K CA -0.408 55.831 56.287 -0.081 0.000 0.802 36 K CB 2.284 34.534 32.500 -0.418 0.000 1.171 36 K HN 0.701 nan 8.250 nan 0.000 0.426 37 F N 2.776 122.523 119.950 -0.337 0.000 2.411 37 F HA 0.377 4.905 4.527 0.000 0.000 0.352 37 F C -1.260 174.319 175.800 -0.369 0.000 1.123 37 F CA -0.708 57.167 58.000 -0.210 0.000 1.044 37 F CB 0.670 39.619 39.000 -0.085 0.000 1.135 37 F HN 0.393 nan 8.300 nan 0.000 0.461 38 W N 5.721 126.552 121.300 -0.782 0.000 2.294 38 W HA 0.326 4.986 4.660 0.000 0.000 0.314 38 W C 1.189 177.103 176.519 -1.010 0.000 1.044 38 W CA -0.560 56.403 57.345 -0.637 0.000 1.284 38 W CB 1.515 30.769 29.460 -0.344 0.000 1.231 38 W HN 0.666 nan 8.180 nan 0.000 0.419 39 S N 1.552 116.917 115.700 -0.560 0.000 2.400 39 S HA -0.182 4.289 4.470 0.000 0.000 0.232 39 S C 0.652 175.089 174.600 -0.272 0.000 1.025 39 S CA 1.015 58.981 58.200 -0.389 0.000 0.993 39 S CB -0.053 63.119 63.200 -0.046 0.000 0.808 39 S HN 0.451 nan 8.310 nan 0.000 0.478 40 K N 0.588 120.903 120.400 -0.142 0.000 2.651 40 K HA 0.578 4.898 4.320 0.000 0.000 0.259 40 K C -0.945 175.633 176.600 -0.038 0.000 1.017 40 K CA -0.196 56.023 56.287 -0.113 0.000 0.897 40 K CB 1.183 33.633 32.500 -0.084 0.000 1.262 40 K HN 0.166 nan 8.250 nan 0.000 0.460 41 A N 4.788 127.545 122.820 -0.104 0.000 2.511 41 A HA 0.363 4.683 4.320 0.000 0.000 0.242 41 A C -2.142 175.331 177.584 -0.186 0.000 1.069 41 A CA -0.892 51.023 52.037 -0.203 0.000 0.763 41 A CB -0.461 18.349 19.000 -0.317 0.000 1.001 41 A HN 0.607 nan 8.150 nan 0.000 0.498 42 P HA 0.057 nan 4.420 nan 0.000 0.263 42 P C 0.868 178.044 177.300 -0.207 0.000 1.195 42 P CA 0.008 63.002 63.100 -0.176 0.000 0.762 42 P CB 0.421 32.011 31.700 -0.184 0.000 0.799 43 R N 4.087 124.504 120.500 -0.138 0.000 2.154 43 R HA -0.264 4.076 4.340 0.000 0.000 0.248 43 R C 1.864 178.087 176.300 -0.128 0.000 1.155 43 R CA 1.509 57.537 56.100 -0.120 0.000 0.979 43 R CB -0.300 29.953 30.300 -0.078 0.000 0.869 43 R HN 0.482 nan 8.270 nan 0.000 0.452 44 N N 0.253 118.866 118.700 -0.146 0.000 2.188 44 N HA -0.145 4.595 4.740 0.000 0.000 0.184 44 N C 1.461 176.838 175.510 -0.222 0.000 1.018 44 N CA 1.070 54.035 53.050 -0.142 0.000 0.858 44 N CB 0.078 38.487 38.487 -0.129 0.000 0.989 44 N HN 0.126 nan 8.380 nan 0.000 0.426 45 L N 1.402 122.397 121.223 -0.379 0.000 2.056 45 L HA -0.056 4.284 4.340 0.000 0.000 0.207 45 L C 2.309 178.879 176.870 -0.500 0.000 1.078 45 L CA 0.785 55.236 54.840 -0.647 0.000 0.749 45 L CB -0.897 40.468 42.059 -1.156 0.000 0.901 45 L HN 0.165 nan 8.230 nan 0.000 0.433 46 I N -0.262 120.127 120.570 -0.301 0.000 2.208 46 I HA -0.268 3.902 4.170 0.000 0.000 0.245 46 I C 2.473 178.631 176.117 0.068 0.000 1.097 46 I CA 1.287 62.549 61.300 -0.064 0.000 1.363 46 I CB -1.076 36.903 38.000 -0.035 0.000 1.051 46 I HN 0.415 nan 8.210 nan 0.000 0.413 47 E N -0.025 120.199 120.200 0.040 0.000 2.051 47 E HA -0.223 4.127 4.350 0.000 0.000 0.192 47 E C 2.227 178.944 176.600 0.195 0.000 0.991 47 E CA 0.871 57.398 56.400 0.212 0.000 0.799 47 E CB -0.032 29.772 29.700 0.173 0.000 0.748 47 E HN 0.451 nan 8.360 nan 0.000 0.449 48 Q N 0.035 119.846 119.800 0.018 0.000 2.030 48 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 48 Q C 2.158 178.141 176.000 -0.030 0.000 0.986 48 Q CA 1.757 57.537 55.803 -0.039 0.000 0.843 48 Q CB -0.651 27.990 28.738 -0.162 0.000 0.904 48 Q HN 0.455 nan 8.270 nan 0.000 0.420 49 H N -0.876 118.074 119.070 -0.200 0.000 2.426 49 H HA -0.166 4.390 4.556 0.000 0.000 0.298 49 H C 0.628 175.796 175.328 -0.266 0.000 1.107 49 H CA 1.713 57.605 56.048 -0.260 0.000 1.298 49 H CB -0.059 29.516 29.762 -0.312 0.000 1.377 49 H HN 0.263 nan 8.280 nan 0.000 0.519 50 Y N 0.198 120.608 120.300 0.183 0.000 2.636 50 Y HA 0.097 4.647 4.550 0.000 0.000 0.260 50 Y C 1.721 177.851 175.900 0.385 0.000 1.177 50 Y CA -0.328 57.939 58.100 0.278 0.000 1.209 50 Y CB 0.386 39.027 38.460 0.301 0.000 1.166 50 Y HN 0.280 nan 8.280 nan 0.000 0.531 51 K N 0.177 120.760 120.400 0.306 0.000 2.228 51 K HA -0.258 4.062 4.320 0.000 0.000 0.205 51 K C 0.714 177.364 176.600 0.083 0.000 1.045 51 K CA 2.154 58.529 56.287 0.147 0.000 0.931 51 K CB -0.301 32.231 32.500 0.053 0.000 0.727 51 K HN 0.380 nan 8.250 nan 0.000 0.458 52 E N 0.288 120.588 120.200 0.167 0.000 2.516 52 E HA -0.051 4.299 4.350 0.000 0.000 0.199 52 E C 0.630 177.162 176.600 -0.113 0.000 1.069 52 E CA 0.398 56.812 56.400 0.022 0.000 0.876 52 E CB 0.033 29.738 29.700 0.009 0.000 0.843 52 E HN 0.532 nan 8.360 nan 0.000 0.530 53 H N -1.616 117.483 119.070 0.047 0.000 2.923 53 H HA 0.199 4.755 4.556 0.000 0.000 0.268 53 H C 1.357 176.437 175.328 -0.414 0.000 1.148 53 H CA 0.116 56.170 56.048 0.011 0.000 1.146 53 H CB 0.918 30.886 29.762 0.344 0.000 1.607 53 H HN 0.078 nan 8.280 nan 0.000 0.566 54 S N 1.187 116.503 115.700 -0.640 0.000 2.392 54 S HA -0.166 4.304 4.470 0.000 0.000 0.232 54 S C 1.507 175.661 174.600 -0.745 0.000 1.041 54 S CA 1.360 58.806 58.200 -1.256 0.000 1.026 54 S CB 0.002 62.818 63.200 -0.640 0.000 0.845 54 S HN 0.468 nan 8.310 nan 0.000 0.465 55 E N 0.811 120.771 120.200 -0.400 0.000 2.476 55 E HA 0.184 4.534 4.350 0.000 0.000 0.196 55 E C 0.141 176.610 176.600 -0.219 0.000 1.029 55 E CA 0.061 56.311 56.400 -0.250 0.000 0.896 55 E CB -0.026 29.566 29.700 -0.181 0.000 1.012 55 E HN 0.538 nan 8.360 nan 0.000 0.475 56 Q N 0.445 120.072 119.800 -0.289 0.000 2.249 56 Q HA 0.197 4.537 4.340 0.000 0.000 0.226 56 Q C 1.441 177.247 176.000 -0.323 0.000 0.983 56 Q CA -0.061 55.495 55.803 -0.412 0.000 0.930 56 Q CB 0.817 28.992 28.738 -0.940 0.000 1.193 56 Q HN 0.055 nan 8.270 nan 0.000 0.508 57 S N -0.270 115.267 115.700 -0.272 0.000 2.406 57 S HA -0.169 4.301 4.470 0.000 0.000 0.228 57 S C 1.700 176.294 174.600 -0.010 0.000 1.020 57 S CA 1.447 59.600 58.200 -0.078 0.000 0.965 57 S CB -0.576 62.631 63.200 0.011 0.000 0.798 57 S HN 0.677 nan 8.310 nan 0.000 0.488 58 Y N -0.430 119.923 120.300 0.088 0.000 2.519 58 Y HA 0.372 4.922 4.550 0.000 0.000 0.287 58 Y C 1.851 177.795 175.900 0.073 0.000 1.128 58 Y CA -0.924 57.209 58.100 0.056 0.000 1.282 58 Y CB -1.016 37.457 38.460 0.021 0.000 1.027 58 Y HN 0.178 nan 8.280 nan 0.000 0.551 59 F N 2.584 122.459 119.950 -0.125 0.000 2.082 59 F HA -0.375 4.152 4.527 0.000 0.000 0.298 59 F C 1.891 177.712 175.800 0.035 0.000 1.091 59 F CA 2.373 60.359 58.000 -0.023 0.000 1.230 59 F CB -0.267 38.686 39.000 -0.078 0.000 0.983 59 F HN 0.124 nan 8.300 nan 0.000 0.485 60 N N 0.020 118.736 118.700 0.028 0.000 2.300 60 N HA -0.130 4.610 4.740 0.000 0.000 0.179 60 N C 1.100 176.574 175.510 -0.060 0.000 1.016 60 N CA 1.346 54.358 53.050 -0.063 0.000 0.876 60 N CB -0.415 38.102 38.487 0.050 0.000 0.979 60 N HN 0.407 nan 8.380 nan 0.000 0.432 61 D N 0.753 121.155 120.400 0.003 0.000 2.347 61 D HA -0.043 4.597 4.640 0.000 0.000 0.215 61 D C 1.935 178.248 176.300 0.021 0.000 0.976 61 D CA 0.081 54.092 54.000 0.019 0.000 0.884 61 D CB 0.115 40.937 40.800 0.037 0.000 0.915 61 D HN 0.162 nan 8.370 nan 0.000 0.526 62 L N 0.362 121.569 121.223 -0.027 0.000 2.084 62 L HA -0.038 4.302 4.340 0.000 0.000 0.202 62 L C 2.040 178.871 176.870 -0.065 0.000 1.074 62 L CA 1.474 56.283 54.840 -0.052 0.000 0.757 62 L CB -0.609 41.350 42.059 -0.166 0.000 0.918 62 L HN -0.015 nan 8.230 nan 0.000 0.444 63 C N 0.179 119.338 119.300 -0.235 0.000 2.425 63 C HA -0.122 4.338 4.460 0.000 0.000 0.277 63 C C 2.318 177.248 174.990 -0.099 0.000 1.280 63 C CA 0.660 59.558 59.018 -0.199 0.000 1.744 63 C CB -1.170 26.360 27.740 -0.349 0.000 1.989 63 C HN 0.580 nan 8.230 nan 0.000 0.491 64 D N 0.196 120.560 120.400 -0.059 0.000 2.084 64 D HA -0.125 4.516 4.640 0.000 0.000 0.194 64 D C 1.750 178.069 176.300 0.031 0.000 0.990 64 D CA 1.058 55.049 54.000 -0.015 0.000 0.826 64 D CB -0.628 40.176 40.800 0.008 0.000 0.971 64 D HN 0.557 nan 8.370 nan 0.000 0.453 65 F N 0.964 120.876 119.950 -0.064 0.000 2.065 65 F HA -0.255 4.272 4.527 0.000 0.000 0.298 65 F C 2.077 177.852 175.800 -0.042 0.000 1.112 65 F CA 1.308 59.280 58.000 -0.046 0.000 1.212 65 F CB -0.082 38.889 39.000 -0.048 0.000 0.975 65 F HN -0.160 nan 8.300 nan 0.000 0.476 66 M N 0.869 120.270 119.600 -0.333 0.000 2.629 66 M HA -0.056 4.424 4.480 0.000 0.000 0.257 66 M C 1.660 177.766 176.300 -0.325 0.000 1.071 66 M CA 1.027 56.069 55.300 -0.430 0.000 1.077 66 M CB -1.275 31.248 32.600 -0.128 0.000 1.423 66 M HN 0.371 nan 8.290 nan 0.000 0.508 67 V N -3.584 116.185 119.914 -0.241 0.000 3.528 67 V HA 0.150 4.270 4.120 0.000 0.000 0.294 67 V C 1.796 177.791 176.094 -0.166 0.000 1.404 67 V CA 0.672 62.860 62.300 -0.186 0.000 1.065 67 V CB -0.672 31.075 31.823 -0.127 0.000 0.904 67 V HN 0.386 nan 8.190 nan 0.000 0.435 68 S N 0.367 115.961 115.700 -0.176 0.000 2.507 68 S HA 0.423 4.893 4.470 0.000 0.000 0.235 68 S C 0.989 175.522 174.600 -0.112 0.000 0.988 68 S CA 0.778 58.919 58.200 -0.097 0.000 0.944 68 S CB -0.199 62.994 63.200 -0.012 0.000 0.762 68 S HN 1.255 nan 8.310 nan 0.000 0.526 69 G N 0.347 109.031 108.800 -0.194 0.000 2.606 69 G HA2 0.580 4.540 3.960 0.000 0.000 0.300 69 G HA3 0.580 4.540 3.960 0.000 0.000 0.300 69 G C -3.577 171.124 174.900 -0.332 0.000 1.360 69 G CA -1.413 43.565 45.100 -0.204 0.000 0.783 69 G HN 0.046 nan 8.290 nan 0.000 0.484 70 P HA 0.507 nan 4.420 nan 0.000 0.272 70 P C -0.536 176.357 177.300 -0.678 0.000 1.240 70 P CA -0.188 62.416 63.100 -0.827 0.000 0.791 70 P CB 0.953 31.807 31.700 -1.409 0.000 0.978 71 I N 1.048 121.326 120.570 -0.486 0.000 2.686 71 I HA 0.374 4.544 4.170 0.000 0.000 0.295 71 I C -0.483 175.658 176.117 0.041 0.000 1.114 71 I CA -0.789 60.436 61.300 -0.125 0.000 1.038 71 I CB 2.014 39.868 38.000 -0.243 0.000 1.238 71 I HN 0.128 nan 8.210 nan 0.000 0.420 72 I N 4.498 125.204 120.570 0.227 0.000 2.362 72 I HA 0.221 4.391 4.170 0.000 0.000 0.289 72 I C 0.016 176.165 176.117 0.053 0.000 0.994 72 I CA -0.251 61.187 61.300 0.228 0.000 1.158 72 I CB 1.855 40.044 38.000 0.314 0.000 1.315 72 I HN 0.521 nan 8.210 nan 0.000 0.451 73 S N 7.547 123.285 115.700 0.064 0.000 2.429 73 S HA 0.718 5.188 4.470 0.000 0.000 0.302 73 S C -0.626 174.082 174.600 0.179 0.000 1.115 73 S CA -0.630 57.521 58.200 -0.081 0.000 1.095 73 S CB 0.718 63.709 63.200 -0.348 0.000 0.987 73 S HN 0.450 nan 8.310 nan 0.000 0.474 74 I N 3.177 123.791 120.570 0.074 0.000 2.436 74 I HA 0.348 4.518 4.170 0.000 0.000 0.289 74 I C -0.767 175.267 176.117 -0.137 0.000 1.010 74 I CA -1.244 60.011 61.300 -0.075 0.000 1.098 74 I CB 2.176 39.993 38.000 -0.305 0.000 1.266 74 I HN 0.384 nan 8.210 nan 0.000 0.434 75 V N 6.696 126.451 119.914 -0.265 0.000 2.406 75 V HA 0.261 4.381 4.120 0.000 0.000 0.272 75 V C -0.495 175.413 176.094 -0.310 0.000 1.043 75 V CA -0.248 61.911 62.300 -0.234 0.000 0.915 75 V CB 0.478 32.115 31.823 -0.310 0.000 0.988 75 V HN 0.441 nan 8.190 nan 0.000 0.466 76 Y N 2.683 122.957 120.300 -0.044 0.000 2.496 76 Y HA 0.625 5.175 4.550 0.000 0.000 0.331 76 Y C 0.390 176.281 175.900 -0.016 0.000 1.140 76 Y CA -0.538 57.541 58.100 -0.034 0.000 1.166 76 Y CB 1.791 40.188 38.460 -0.106 0.000 1.249 76 Y HN 0.598 nan 8.280 nan 0.000 0.479 77 E N 0.783 121.145 120.200 0.271 0.000 2.304 77 E HA 0.631 4.981 4.350 0.000 0.000 0.277 77 E C -1.184 175.620 176.600 0.340 0.000 0.898 77 E CA -0.543 55.983 56.400 0.209 0.000 0.764 77 E CB 1.985 31.758 29.700 0.122 0.000 1.216 77 E HN 0.867 nan 8.360 nan 0.000 0.419 78 G N 1.260 110.258 108.800 0.329 0.000 2.356 78 G HA2 0.145 4.105 3.960 0.000 0.000 0.294 78 G HA3 0.145 4.105 3.960 0.000 0.000 0.294 78 G C -1.042 174.024 174.900 0.277 0.000 1.423 78 G CA -0.750 44.563 45.100 0.356 0.000 0.806 78 G HN 0.316 nan 8.290 nan 0.000 0.527 79 T N 1.858 116.512 114.554 0.167 0.000 2.793 79 T HA 0.329 4.679 4.350 0.000 0.000 0.289 79 T C 0.248 175.056 174.700 0.179 0.000 0.956 79 T CA 1.408 63.580 62.100 0.120 0.000 1.177 79 T CB -0.069 68.826 68.868 0.045 0.000 0.897 79 T HN 0.596 nan 8.240 nan 0.000 0.533 80 D N 2.123 122.604 120.400 0.135 0.000 2.723 80 D HA -0.216 4.424 4.640 0.000 0.000 0.236 80 D C 1.191 177.575 176.300 0.140 0.000 1.138 80 D CA 0.775 54.844 54.000 0.117 0.000 0.676 80 D CB -1.008 39.850 40.800 0.097 0.000 1.069 80 D HN 0.705 nan 8.370 nan 0.000 0.430 81 A N -0.136 122.762 122.820 0.130 0.000 1.908 81 A HA -0.197 4.124 4.320 0.000 0.000 0.218 81 A C 2.365 179.839 177.584 -0.184 0.000 1.181 81 A CA 1.458 53.446 52.037 -0.083 0.000 0.627 81 A CB -0.260 18.682 19.000 -0.096 0.000 0.818 81 A HN 0.523 nan 8.150 nan 0.000 0.445 82 I N -0.602 119.929 120.570 -0.066 0.000 2.072 82 I HA -0.249 3.921 4.170 0.000 0.000 0.235 82 I C 2.869 178.953 176.117 -0.054 0.000 1.058 82 I CA 1.675 62.939 61.300 -0.060 0.000 1.320 82 I CB -0.896 37.096 38.000 -0.013 0.000 1.047 82 I HN 0.493 nan 8.210 nan 0.000 0.397 83 S N 1.400 117.092 115.700 -0.014 0.000 2.368 83 S HA -0.278 4.192 4.470 0.000 0.000 0.226 83 S C 2.054 176.649 174.600 -0.007 0.000 1.044 83 S CA 1.991 60.190 58.200 -0.001 0.000 1.062 83 S CB -0.311 62.902 63.200 0.021 0.000 0.931 83 S HN 0.365 nan 8.310 nan 0.000 0.440 84 K N 0.164 120.572 120.400 0.014 0.000 2.057 84 K HA 0.079 4.399 4.320 0.000 0.000 0.206 84 K C 2.176 178.755 176.600 -0.035 0.000 1.050 84 K CA 1.564 57.885 56.287 0.057 0.000 0.935 84 K CB -0.343 32.313 32.500 0.259 0.000 0.715 84 K HN 0.451 nan 8.250 nan 0.000 0.439 85 I N 0.951 121.402 120.570 -0.198 0.000 2.546 85 I HA -0.186 3.984 4.170 0.000 0.000 0.255 85 I C 2.296 178.328 176.117 -0.141 0.000 1.163 85 I CA 0.641 61.786 61.300 -0.257 0.000 1.457 85 I CB -0.008 37.718 38.000 -0.458 0.000 1.092 85 I HN 0.097 nan 8.210 nan 0.000 0.434 86 R N 0.846 121.285 120.500 -0.103 0.000 2.092 86 R HA -0.071 4.269 4.340 0.000 0.000 0.231 86 R C 2.275 178.550 176.300 -0.042 0.000 1.119 86 R CA 1.064 57.123 56.100 -0.069 0.000 0.970 86 R CB -0.537 29.733 30.300 -0.050 0.000 0.864 86 R HN 0.433 nan 8.270 nan 0.000 0.440 87 R N 0.636 121.119 120.500 -0.028 0.000 2.073 87 R HA -0.054 4.286 4.340 0.000 0.000 0.234 87 R C 2.521 178.814 176.300 -0.013 0.000 1.134 87 R CA 1.133 57.227 56.100 -0.011 0.000 0.952 87 R CB -0.653 29.650 30.300 0.005 0.000 0.850 87 R HN 0.187 nan 8.270 nan 0.000 0.433 88 L N 1.033 122.246 121.223 -0.018 0.000 2.042 88 L HA -0.254 4.086 4.340 0.000 0.000 0.210 88 L C 2.929 179.783 176.870 -0.026 0.000 1.076 88 L CA 1.559 56.388 54.840 -0.018 0.000 0.749 88 L CB -0.649 41.393 42.059 -0.028 0.000 0.893 88 L HN 0.372 nan 8.230 nan 0.000 0.432 89 Q N 0.084 119.861 119.800 -0.038 0.000 2.077 89 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 89 Q C 0.964 176.954 176.000 -0.017 0.000 0.989 89 Q CA 1.275 57.059 55.803 -0.032 0.000 0.853 89 Q CB 0.052 28.764 28.738 -0.044 0.000 0.907 89 Q HN 0.535 nan 8.270 nan 0.000 0.418 90 G N 0.480 109.271 108.800 -0.015 0.000 2.710 90 G HA2 -0.230 3.730 3.960 0.000 0.000 0.668 90 G HA3 -0.230 3.730 3.960 0.000 0.000 0.668 90 G C -0.951 173.946 174.900 -0.006 0.000 1.320 90 G CA -0.209 44.886 45.100 -0.008 0.000 0.860 90 G HN 0.439 nan 8.290 nan 0.000 0.538 91 N N -0.334 118.364 118.700 -0.003 0.000 2.513 91 N HA 0.343 5.083 4.740 0.000 0.000 0.274 91 N C 1.974 177.482 175.510 -0.003 0.000 1.189 91 N CA 0.451 53.500 53.050 -0.001 0.000 0.975 91 N CB 0.981 39.468 38.487 -0.000 0.000 1.157 91 N HN 0.649 nan 8.380 nan 0.000 0.465 92 T N 0.383 114.938 114.554 0.001 0.000 2.652 92 T HA -0.172 4.178 4.350 0.000 0.000 0.267 92 T C 0.967 175.649 174.700 -0.029 0.000 1.039 92 T CA 0.868 62.962 62.100 -0.010 0.000 1.153 92 T CB -0.324 68.540 68.868 -0.007 0.000 0.863 92 T HN 0.480 nan 8.240 nan 0.000 0.428 93 N N 2.654 121.340 118.700 -0.023 0.000 2.431 93 N HA 0.095 4.835 4.740 0.000 0.000 0.265 93 N C -2.223 173.274 175.510 -0.023 0.000 1.184 93 N CA -2.048 50.986 53.050 -0.027 0.000 0.943 93 N CB 1.393 39.870 38.487 -0.017 0.000 1.080 93 N HN 0.009 nan 8.380 nan 0.000 0.477 94 P HA -0.040 nan 4.420 nan 0.000 0.231 94 P C 1.097 178.387 177.300 -0.017 0.000 1.158 94 P CA 0.791 63.877 63.100 -0.024 0.000 0.763 94 P CB 0.314 31.996 31.700 -0.031 0.000 0.805 95 L N -1.500 119.714 121.223 -0.015 0.000 2.131 95 L HA -0.029 4.311 4.340 0.000 0.000 0.206 95 L C 2.404 179.270 176.870 -0.007 0.000 1.087 95 L CA 1.341 56.175 54.840 -0.010 0.000 0.767 95 L CB -0.915 41.139 42.059 -0.009 0.000 0.917 95 L HN -0.041 nan 8.230 nan 0.000 0.441 96 A N -0.736 122.080 122.820 -0.007 0.000 1.861 96 A HA 0.002 4.322 4.320 0.000 0.000 0.212 96 A C 1.370 178.951 177.584 -0.004 0.000 1.199 96 A CA 0.213 52.248 52.037 -0.004 0.000 0.613 96 A CB -0.502 18.497 19.000 -0.002 0.000 0.846 96 A HN 0.292 nan 8.150 nan 0.000 0.446 97 S N 0.934 116.631 115.700 -0.006 0.000 2.931 97 S HA 0.283 4.753 4.470 0.000 0.000 0.342 97 S C 0.332 174.929 174.600 -0.005 0.000 1.220 97 S CA 0.212 58.408 58.200 -0.006 0.000 1.045 97 S CB -0.051 63.144 63.200 -0.007 0.000 0.758 97 S HN 0.784 nan 8.310 nan 0.000 0.508 98 A N 5.915 128.733 122.820 -0.004 0.000 2.327 98 A HA 0.593 4.913 4.320 0.000 0.000 0.283 98 A C -2.410 175.172 177.584 -0.003 0.000 1.127 98 A CA -1.956 50.079 52.037 -0.003 0.000 0.810 98 A CB 0.010 19.008 19.000 -0.002 0.000 1.066 98 A HN 0.466 nan 8.150 nan 0.000 0.492 99 P HA 0.288 nan 4.420 nan 0.000 0.264 99 P C 1.061 178.359 177.300 -0.003 0.000 1.193 99 P CA 1.862 64.960 63.100 -0.003 0.000 0.763 99 P CB 0.846 32.544 31.700 -0.003 0.000 0.810 100 G N 1.649 110.448 108.800 -0.003 0.000 2.339 100 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 100 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 100 G C 0.359 175.257 174.900 -0.003 0.000 1.015 100 G CA 0.175 45.274 45.100 -0.003 0.000 0.635 100 G HN 0.760 nan 8.290 nan 0.000 0.499 101 T N -0.084 114.467 114.554 -0.004 0.000 2.828 101 T HA 0.681 5.031 4.350 0.000 0.000 0.290 101 T C 1.794 176.490 174.700 -0.007 0.000 1.019 101 T CA -0.004 62.093 62.100 -0.006 0.000 1.031 101 T CB 1.550 70.415 68.868 -0.006 0.000 1.001 101 T HN 0.264 nan 8.240 nan 0.000 0.531 102 I N 0.703 121.268 120.570 -0.009 0.000 2.076 102 I HA -0.194 3.976 4.170 0.000 0.000 0.237 102 I C 3.114 179.228 176.117 -0.004 0.000 1.059 102 I CA 1.526 62.822 61.300 -0.007 0.000 1.317 102 I CB -0.372 37.622 38.000 -0.010 0.000 1.037 102 I HN 0.681 nan 8.210 nan 0.000 0.398 103 R N 0.565 121.063 120.500 -0.003 0.000 2.120 103 R HA -0.113 4.227 4.340 0.000 0.000 0.234 103 R C 2.352 178.649 176.300 -0.005 0.000 1.123 103 R CA 1.301 57.400 56.100 -0.002 0.000 0.975 103 R CB -0.599 29.700 30.300 -0.002 0.000 0.866 103 R HN 0.509 nan 8.270 nan 0.000 0.446 104 G N 0.580 109.376 108.800 -0.005 0.000 2.403 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 104 G C 0.852 175.749 174.900 -0.005 0.000 1.154 104 G CA 0.664 45.761 45.100 -0.005 0.000 0.784 104 G HN 0.188 nan 8.290 nan 0.000 0.538 105 D N -0.310 120.088 120.400 -0.004 0.000 2.289 105 D HA 0.114 4.754 4.640 0.000 0.000 0.207 105 D C 2.237 178.535 176.300 -0.003 0.000 0.966 105 D CA 0.507 54.504 54.000 -0.004 0.000 0.868 105 D CB 0.452 41.249 40.800 -0.004 0.000 0.943 105 D HN 0.370 nan 8.370 nan 0.000 0.514 106 L N -1.144 120.078 121.223 -0.003 0.000 2.885 106 L HA 0.364 4.704 4.340 0.000 0.000 0.251 106 L C 0.790 177.660 176.870 -0.000 0.000 1.071 106 L CA -0.097 54.743 54.840 -0.001 0.000 0.956 106 L CB 0.341 42.400 42.059 0.000 0.000 1.483 106 L HN -0.204 nan 8.230 nan 0.000 0.525 107 A N 0.194 123.013 122.820 -0.002 0.000 2.282 107 A HA 0.585 4.905 4.320 0.000 0.000 0.319 107 A C 0.010 177.585 177.584 -0.015 0.000 1.121 107 A CA -0.036 51.997 52.037 -0.006 0.000 0.836 107 A CB 0.807 19.803 19.000 -0.005 0.000 1.146 107 A HN 0.195 nan 8.150 nan 0.000 0.494 108 N N -0.542 118.143 118.700 -0.025 0.000 2.381 108 N HA 0.182 4.922 4.740 0.000 0.000 0.257 108 N C -1.628 173.856 175.510 -0.044 0.000 1.409 108 N CA -0.019 53.014 53.050 -0.029 0.000 0.836 108 N CB 0.492 38.967 38.487 -0.021 0.000 1.384 108 N HN 0.750 nan 8.380 nan 0.000 0.490 109 D N -1.010 119.353 120.400 -0.061 0.000 2.753 109 D HA 0.225 4.865 4.640 0.000 0.000 0.224 109 D C 0.591 176.828 176.300 -0.105 0.000 1.213 109 D CA -0.607 53.339 54.000 -0.090 0.000 0.833 109 D CB 1.255 41.981 40.800 -0.124 0.000 1.607 109 D HN -0.116 nan 8.370 nan 0.000 0.463 110 I N 2.544 123.044 120.570 -0.116 0.000 2.394 110 I HA 0.036 4.206 4.170 0.000 0.000 0.251 110 I C 1.800 177.812 176.117 -0.175 0.000 1.136 110 I CA 1.593 62.816 61.300 -0.128 0.000 1.425 110 I CB -0.116 37.807 38.000 -0.127 0.000 1.079 110 I HN 0.521 nan 8.210 nan 0.000 0.425 111 R N 0.289 120.653 120.500 -0.226 0.000 2.140 111 R HA 0.165 4.505 4.340 0.000 0.000 0.200 111 R C 0.427 176.486 176.300 -0.402 0.000 1.069 111 R CA 0.080 55.992 56.100 -0.313 0.000 1.088 111 R CB -0.016 30.061 30.300 -0.371 0.000 1.012 111 R HN 0.266 nan 8.270 nan 0.000 0.500 112 E N 2.527 122.456 120.200 -0.453 0.000 1.802 112 E HA 0.011 4.361 4.350 0.000 0.000 0.265 112 E C -0.858 175.680 176.600 -0.104 0.000 1.168 112 E CA -0.056 56.112 56.400 -0.386 0.000 1.033 112 E CB 0.361 29.862 29.700 -0.331 0.000 1.095 112 E HN 0.459 nan 8.360 nan 0.000 0.436 113 N N 2.742 121.437 118.700 -0.010 0.000 2.338 113 N HA 0.134 4.874 4.740 0.000 0.000 0.251 113 N C 0.691 176.250 175.510 0.082 0.000 1.199 113 N CA -0.344 52.723 53.050 0.029 0.000 0.879 113 N CB 0.175 38.670 38.487 0.013 0.000 1.159 113 N HN 0.376 nan 8.380 nan 0.000 0.514 114 L N -1.951 119.351 121.223 0.131 0.000 4.252 114 L HA -0.307 4.033 4.340 0.000 0.000 0.370 114 L C 0.160 177.100 176.870 0.116 0.000 0.743 114 L CA 1.746 56.657 54.840 0.117 0.000 2.767 114 L CB -1.053 41.042 42.059 0.060 0.000 0.809 114 L HN 0.487 nan 8.230 nan 0.000 0.696 115 I N -1.240 119.397 120.570 0.112 0.000 2.656 115 I HA 0.460 4.630 4.170 0.000 0.000 0.292 115 I C -0.546 175.662 176.117 0.152 0.000 1.144 115 I CA -0.688 60.676 61.300 0.106 0.000 1.038 115 I CB 1.964 39.997 38.000 0.054 0.000 1.244 115 I HN 0.170 nan 8.210 nan 0.000 0.420 116 H N 6.367 125.480 119.070 0.072 0.000 2.499 116 H HA 0.872 5.428 4.556 0.000 0.000 0.340 116 H C -1.315 174.065 175.328 0.087 0.000 1.148 116 H CA -0.244 55.871 56.048 0.113 0.000 1.215 116 H CB 1.892 31.743 29.762 0.148 0.000 1.529 116 H HN 0.725 nan 8.280 nan 0.000 0.510 117 A N 3.139 125.528 122.820 -0.719 0.000 2.459 117 A HA 0.431 4.751 4.320 0.000 0.000 0.296 117 A C -0.644 176.640 177.584 -0.499 0.000 1.039 117 A CA -0.743 51.046 52.037 -0.414 0.000 0.698 117 A CB 1.188 20.070 19.000 -0.197 0.000 1.261 117 A HN 0.751 nan 8.150 nan 0.000 0.405 118 S N 1.120 116.715 115.700 -0.174 0.000 2.561 118 S HA 0.088 4.558 4.470 0.000 0.000 0.294 118 S C 0.951 175.527 174.600 -0.041 0.000 1.294 118 S CA 0.923 59.115 58.200 -0.013 0.000 1.055 118 S CB 0.457 63.706 63.200 0.082 0.000 0.819 118 S HN 0.850 nan 8.310 nan 0.000 0.503 119 D N 0.192 120.598 120.400 0.010 0.000 2.355 119 D HA 0.075 4.715 4.640 0.000 0.000 0.206 119 D C 0.686 177.000 176.300 0.022 0.000 1.010 119 D CA 0.306 54.314 54.000 0.014 0.000 0.875 119 D CB 0.028 40.855 40.800 0.045 0.000 0.966 119 D HN 0.427 nan 8.370 nan 0.000 0.512 120 S N -1.461 114.258 115.700 0.033 0.000 2.638 120 S HA 0.331 4.801 4.470 0.000 0.000 0.274 120 S C 0.489 175.110 174.600 0.036 0.000 1.157 120 S CA -0.796 57.423 58.200 0.031 0.000 0.826 120 S CB 1.665 64.885 63.200 0.034 0.000 1.139 120 S HN -0.100 nan 8.310 nan 0.000 0.474 121 E N 0.505 120.725 120.200 0.032 0.000 2.110 121 E HA -0.146 4.204 4.350 0.000 0.000 0.193 121 E C 0.717 177.342 176.600 0.041 0.000 0.988 121 E CA 1.513 57.934 56.400 0.036 0.000 0.804 121 E CB -0.157 29.561 29.700 0.031 0.000 0.745 121 E HN 0.613 nan 8.360 nan 0.000 0.458 122 D N 0.349 120.771 120.400 0.037 0.000 2.123 122 D HA -0.060 4.580 4.640 0.000 0.000 0.200 122 D C 2.081 178.408 176.300 0.046 0.000 0.976 122 D CA 0.754 54.776 54.000 0.037 0.000 0.831 122 D CB -0.171 40.647 40.800 0.029 0.000 0.974 122 D HN -0.030 nan 8.370 nan 0.000 0.469 123 S N 1.037 116.768 115.700 0.051 0.000 2.370 123 S HA -0.142 4.328 4.470 0.000 0.000 0.226 123 S C 2.175 176.829 174.600 0.090 0.000 1.033 123 S CA 1.116 59.355 58.200 0.065 0.000 1.011 123 S CB -0.200 63.046 63.200 0.076 0.000 0.852 123 S HN 0.358 nan 8.310 nan 0.000 0.457 124 A N 1.133 124.005 122.820 0.087 0.000 1.902 124 A HA -0.056 4.264 4.320 0.000 0.000 0.217 124 A C 2.358 180.009 177.584 0.113 0.000 1.181 124 A CA 1.592 53.693 52.037 0.106 0.000 0.623 124 A CB -0.908 18.139 19.000 0.078 0.000 0.818 124 A HN 0.342 nan 8.150 nan 0.000 0.443 125 V N 0.429 120.394 119.914 0.084 0.000 2.244 125 V HA -0.237 3.883 4.120 0.000 0.000 0.244 125 V C 2.454 178.601 176.094 0.088 0.000 1.042 125 V CA 2.340 64.688 62.300 0.080 0.000 1.006 125 V CB -0.801 31.056 31.823 0.057 0.000 0.641 125 V HN 0.629 nan 8.190 nan 0.000 0.446 126 D N 0.062 120.503 120.400 0.068 0.000 2.126 126 D HA -0.234 4.406 4.640 0.000 0.000 0.190 126 D C 2.198 178.543 176.300 0.074 0.000 1.001 126 D CA 2.039 56.070 54.000 0.051 0.000 0.841 126 D CB -0.086 40.732 40.800 0.029 0.000 0.949 126 D HN 0.568 nan 8.370 nan 0.000 0.446 127 E N -0.550 119.724 120.200 0.122 0.000 2.072 127 E HA -0.083 4.267 4.350 0.000 0.000 0.191 127 E C 2.446 179.266 176.600 0.367 0.000 0.985 127 E CA 0.478 57.019 56.400 0.236 0.000 0.801 127 E CB -0.013 29.865 29.700 0.296 0.000 0.750 127 E HN 0.377 nan 8.360 nan 0.000 0.452 128 I N 0.979 121.734 120.570 0.307 0.000 2.286 128 I HA -0.264 3.906 4.170 0.000 0.000 0.248 128 I C 2.413 178.738 176.117 0.346 0.000 1.115 128 I CA 1.254 62.777 61.300 0.372 0.000 1.392 128 I CB -0.237 37.906 38.000 0.238 0.000 1.065 128 I HN 0.138 nan 8.210 nan 0.000 0.418 129 S N 0.386 116.206 115.700 0.200 0.000 2.481 129 S HA -0.020 4.450 4.470 0.000 0.000 0.231 129 S C 1.859 176.497 174.600 0.063 0.000 0.996 129 S CA 0.557 58.838 58.200 0.135 0.000 0.942 129 S CB -0.530 62.717 63.200 0.078 0.000 0.768 129 S HN 0.410 nan 8.310 nan 0.000 0.520 130 I N -0.559 120.013 120.570 0.004 0.000 2.277 130 I HA 0.017 4.187 4.170 0.000 0.000 0.243 130 I C 1.885 177.786 176.117 -0.360 0.000 1.094 130 I CA 1.019 62.172 61.300 -0.245 0.000 1.393 130 I CB -0.128 37.620 38.000 -0.419 0.000 1.078 130 I HN 0.349 nan 8.210 nan 0.000 0.417 131 W N -0.463 120.818 121.300 -0.031 0.000 3.003 131 W HA 0.119 4.779 4.660 0.000 0.000 0.257 131 W C 0.035 176.233 176.519 -0.536 0.000 1.308 131 W CA -0.094 57.106 57.345 -0.242 0.000 1.529 131 W CB 0.229 29.547 29.460 -0.236 0.000 1.115 131 W HN -0.118 nan 8.180 nan 0.000 0.659 132 F N 0.511 120.622 119.950 0.268 0.000 2.872 132 F HA 0.312 4.839 4.527 0.000 0.000 0.363 132 F C -2.407 173.459 175.800 0.111 0.000 1.357 132 F CA -1.993 56.120 58.000 0.188 0.000 1.174 132 F CB -0.128 38.975 39.000 0.172 0.000 1.860 132 F HN -0.351 nan 8.300 nan 0.000 0.615 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.172 63.100 0.120 0.000 0.800 133 P CB 0.000 31.735 31.700 0.059 0.000 0.726