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 2i39_1_B DATA FIRST_RESID -3 DATA SEQUENCE RGSHMRTLLI RYILWRNDND QTYYNDDFKK LMLLDELVDD GDVCTLIKNM DATA SEQUENCE RMTLSDGPLL DRLNQPVNNI EDAKRMIAIS AKVARDIGER SEIRWEESFT DATA SEQUENCE ILFRMIETYF DDLMIDLYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.123 176.300 -0.296 0.000 0.893 -3 R CA 0.000 55.843 56.100 -0.428 0.000 0.921 -3 R CB 0.000 29.935 30.300 -0.609 0.000 0.687 -2 G N -0.025 108.602 108.800 -0.287 0.000 2.527 -2 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 -2 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 -2 G C 1.723 176.555 174.900 -0.113 0.000 1.177 -2 G CA 1.299 46.332 45.100 -0.113 0.000 0.695 -2 G HN 1.808 nan 8.290 nan 0.000 0.517 -1 S N 0.371 116.002 115.700 -0.116 0.000 2.507 -1 S HA 0.004 4.474 4.470 0.000 0.000 0.235 -1 S C 1.520 176.079 174.600 -0.069 0.000 0.988 -1 S CA 1.544 59.728 58.200 -0.025 0.000 0.944 -1 S CB -0.705 62.506 63.200 0.018 0.000 0.762 -1 S HN 0.796 nan 8.310 nan 0.000 0.526 0 H N 0.224 119.175 119.070 -0.198 0.000 2.546 0 H HA 0.175 4.732 4.556 0.000 0.000 0.277 0 H C 1.742 176.869 175.328 -0.335 0.000 1.004 0 H CA 0.701 56.613 56.048 -0.226 0.000 1.231 0 H CB -0.059 29.596 29.762 -0.179 0.000 1.382 0 H HN 0.318 nan 8.280 nan 0.000 0.580 1 M N 0.316 119.666 119.600 -0.418 0.000 2.229 1 M HA -0.140 4.340 4.480 0.000 0.000 0.264 1 M C 2.265 178.103 176.300 -0.770 0.000 1.063 1 M CA 1.148 56.059 55.300 -0.648 0.000 1.114 1 M CB -0.600 31.355 32.600 -1.076 0.000 1.387 1 M HN 0.276 nan 8.290 nan 0.000 0.420 2 R N -0.283 119.655 120.500 -0.937 0.000 2.082 2 R HA -0.138 4.202 4.340 0.000 0.000 0.234 2 R C 2.032 178.104 176.300 -0.380 0.000 1.136 2 R CA 2.244 57.851 56.100 -0.821 0.000 0.935 2 R CB -0.266 29.707 30.300 -0.544 0.000 0.842 2 R HN 0.255 nan 8.270 nan 0.000 0.430 3 T N 1.970 116.380 114.554 -0.240 0.000 2.788 3 T HA -0.117 4.234 4.350 0.000 0.000 0.268 3 T C 1.708 176.361 174.700 -0.078 0.000 1.044 3 T CA 1.045 63.066 62.100 -0.131 0.000 1.139 3 T CB -0.164 68.634 68.868 -0.117 0.000 0.867 3 T HN 0.191 nan 8.240 nan 0.000 0.454 4 L N 0.662 121.834 121.223 -0.085 0.000 1.994 4 L HA -0.071 4.269 4.340 0.000 0.000 0.208 4 L C 2.344 179.288 176.870 0.124 0.000 1.071 4 L CA 1.687 56.543 54.840 0.026 0.000 0.745 4 L CB -0.443 41.601 42.059 -0.026 0.000 0.892 4 L HN 0.318 nan 8.230 nan 0.000 0.431 5 L N -0.424 120.844 121.223 0.075 0.000 2.083 5 L HA -0.275 4.065 4.340 0.000 0.000 0.209 5 L C 2.517 179.456 176.870 0.116 0.000 1.083 5 L CA 1.200 56.166 54.840 0.209 0.000 0.752 5 L CB -0.344 41.924 42.059 0.348 0.000 0.899 5 L HN 0.301 nan 8.230 nan 0.000 0.433 6 I N -0.544 119.986 120.570 -0.067 0.000 2.179 6 I HA -0.297 3.873 4.170 0.000 0.000 0.242 6 I C 2.780 178.803 176.117 -0.157 0.000 1.088 6 I CA 1.297 62.307 61.300 -0.483 0.000 1.357 6 I CB -0.256 37.446 38.000 -0.497 0.000 1.051 6 I HN 0.183 nan 8.210 nan 0.000 0.409 7 R N -0.410 120.088 120.500 -0.004 0.000 2.091 7 R HA -0.240 4.101 4.340 0.000 0.000 0.238 7 R C 2.414 178.743 176.300 0.048 0.000 1.136 7 R CA 1.885 58.059 56.100 0.123 0.000 0.959 7 R CB -0.622 29.854 30.300 0.293 0.000 0.856 7 R HN 0.317 nan 8.270 nan 0.000 0.437 8 Y N 1.537 121.686 120.300 -0.252 0.000 2.097 8 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 8 Y C 1.942 177.656 175.900 -0.310 0.000 1.152 8 Y CA 1.476 59.123 58.100 -0.754 0.000 1.136 8 Y CB -0.441 37.765 38.460 -0.424 0.000 0.975 8 Y HN -0.064 nan 8.280 nan 0.000 0.498 9 I N -0.338 120.034 120.570 -0.329 0.000 2.226 9 I HA -0.338 3.832 4.170 0.000 0.000 0.245 9 I C 2.403 178.226 176.117 -0.489 0.000 1.100 9 I CA 1.349 62.410 61.300 -0.398 0.000 1.374 9 I CB -0.468 37.514 38.000 -0.030 0.000 1.057 9 I HN 0.242 nan 8.210 nan 0.000 0.413 10 L N -0.863 120.152 121.223 -0.346 0.000 2.093 10 L HA -0.208 4.133 4.340 0.000 0.000 0.208 10 L C 2.465 179.172 176.870 -0.272 0.000 1.085 10 L CA 1.305 55.887 54.840 -0.429 0.000 0.755 10 L CB -0.647 41.256 42.059 -0.259 0.000 0.904 10 L HN 0.453 nan 8.230 nan 0.000 0.435 11 W N 1.083 122.193 121.300 -0.317 0.000 2.363 11 W HA -0.153 4.507 4.660 0.000 0.000 0.296 11 W C 2.584 178.969 176.519 -0.223 0.000 1.212 11 W CA 0.984 58.228 57.345 -0.168 0.000 1.260 11 W CB -0.058 29.355 29.460 -0.079 0.000 1.131 11 W HN -0.108 nan 8.180 nan 0.000 0.530 12 R N 0.376 120.538 120.500 -0.564 0.000 2.120 12 R HA -0.172 4.168 4.340 0.000 0.000 0.234 12 R C 1.723 177.711 176.300 -0.520 0.000 1.123 12 R CA 1.655 57.332 56.100 -0.706 0.000 0.975 12 R CB -1.451 28.468 30.300 -0.635 0.000 0.866 12 R HN 0.374 nan 8.270 nan 0.000 0.446 13 N N 1.197 119.631 118.700 -0.442 0.000 2.171 13 N HA -0.146 4.594 4.740 0.000 0.000 0.184 13 N C 0.889 176.270 175.510 -0.214 0.000 1.021 13 N CA 1.725 54.600 53.050 -0.292 0.000 0.854 13 N CB 0.038 38.327 38.487 -0.330 0.000 0.994 13 N HN 0.231 nan 8.380 nan 0.000 0.426 14 D N -1.944 118.317 120.400 -0.232 0.000 2.441 14 D HA 0.052 4.693 4.640 0.000 0.000 0.210 14 D C 0.021 176.221 176.300 -0.167 0.000 1.102 14 D CA -0.131 53.787 54.000 -0.137 0.000 0.840 14 D CB -0.875 39.899 40.800 -0.043 0.000 0.990 14 D HN 0.165 nan 8.370 nan 0.000 0.505 15 N N 1.034 119.501 118.700 -0.388 0.000 2.710 15 N HA -0.222 4.518 4.740 0.000 0.000 0.249 15 N C -1.173 174.335 175.510 -0.004 0.000 1.059 15 N CA 0.859 53.646 53.050 -0.439 0.000 0.720 15 N CB -1.269 37.019 38.487 -0.332 0.000 0.983 15 N HN 0.367 nan 8.380 nan 0.000 0.544 16 D N 0.292 120.802 120.400 0.182 0.000 2.336 16 D HA 0.106 4.747 4.640 0.000 0.000 0.249 16 D C 1.128 177.697 176.300 0.447 0.000 1.213 16 D CA -0.174 54.008 54.000 0.304 0.000 0.870 16 D CB 1.122 42.153 40.800 0.384 0.000 1.076 16 D HN 0.351 nan 8.370 nan 0.000 0.483 17 Q N 2.316 122.302 119.800 0.310 0.000 2.197 17 Q HA -0.167 4.173 4.340 0.000 0.000 0.207 17 Q C 1.496 177.612 176.000 0.193 0.000 0.984 17 Q CA 1.872 57.846 55.803 0.286 0.000 0.869 17 Q CB -0.254 28.566 28.738 0.137 0.000 0.906 17 Q HN 0.549 nan 8.270 nan 0.000 0.426 18 T N -0.473 114.115 114.554 0.056 0.000 2.737 18 T HA -0.196 4.154 4.350 0.000 0.000 0.269 18 T C 0.415 174.922 174.700 -0.321 0.000 1.040 18 T CA 1.682 63.657 62.100 -0.208 0.000 1.142 18 T CB -0.324 68.283 68.868 -0.435 0.000 0.861 18 T HN 0.400 nan 8.240 nan 0.000 0.456 19 Y N -0.392 120.042 120.300 0.224 0.000 2.532 19 Y HA 0.366 4.916 4.550 0.000 0.000 0.283 19 Y C 0.378 176.356 175.900 0.130 0.000 1.181 19 Y CA -1.650 56.573 58.100 0.204 0.000 1.256 19 Y CB -0.599 38.031 38.460 0.282 0.000 1.112 19 Y HN 0.221 nan 8.280 nan 0.000 0.521 20 Y N 2.107 122.411 120.300 0.007 0.000 2.379 20 Y HA 0.290 4.840 4.550 0.000 0.000 0.337 20 Y C -0.021 175.573 175.900 -0.509 0.000 1.238 20 Y CA -0.480 57.409 58.100 -0.352 0.000 1.405 20 Y CB 0.544 38.908 38.460 -0.160 0.000 1.310 20 Y HN 0.135 nan 8.280 nan 0.000 0.569 21 N N 4.141 121.590 118.700 -2.085 0.000 2.455 21 N HA 0.114 4.855 4.740 0.000 0.000 0.285 21 N C -0.135 174.336 175.510 -1.730 0.000 1.080 21 N CA -0.415 51.596 53.050 -1.732 0.000 0.932 21 N CB 1.214 38.651 38.487 -1.751 0.000 1.610 21 N HN 0.837 nan 8.380 nan 0.000 0.493 22 D N 1.355 121.188 120.400 -0.945 0.000 2.170 22 D HA -0.203 4.438 4.640 0.000 0.000 0.193 22 D C 0.305 176.381 176.300 -0.374 0.000 1.004 22 D CA 1.447 55.165 54.000 -0.471 0.000 0.860 22 D CB 0.306 40.968 40.800 -0.231 0.000 0.931 22 D HN 0.631 nan 8.370 nan 0.000 0.448 23 D N -0.219 119.915 120.400 -0.443 0.000 2.311 23 D HA -0.146 4.494 4.640 0.000 0.000 0.212 23 D C 1.809 178.111 176.300 0.003 0.000 0.972 23 D CA 0.350 54.229 54.000 -0.202 0.000 0.887 23 D CB -0.238 40.360 40.800 -0.337 0.000 0.915 23 D HN 0.270 nan 8.370 nan 0.000 0.497 24 F N 1.495 121.285 119.950 -0.268 0.000 2.293 24 F HA -0.027 4.500 4.527 0.000 0.000 0.300 24 F C 2.170 177.919 175.800 -0.085 0.000 1.086 24 F CA 0.221 58.084 58.000 -0.228 0.000 1.375 24 F CB -0.611 38.205 39.000 -0.308 0.000 1.045 24 F HN -0.082 nan 8.300 nan 0.000 0.516 25 K N 0.272 120.761 120.400 0.149 0.000 2.020 25 K HA -0.207 4.113 4.320 0.000 0.000 0.212 25 K C 2.145 178.799 176.600 0.089 0.000 1.050 25 K CA 1.401 57.783 56.287 0.158 0.000 0.929 25 K CB -0.182 32.395 32.500 0.128 0.000 0.714 25 K HN 0.032 nan 8.250 nan 0.000 0.443 26 K N 1.030 121.459 120.400 0.047 0.000 2.057 26 K HA -0.103 4.217 4.320 0.000 0.000 0.207 26 K C 2.195 178.728 176.600 -0.111 0.000 1.049 26 K CA 1.230 57.480 56.287 -0.060 0.000 0.931 26 K CB -0.422 31.961 32.500 -0.194 0.000 0.714 26 K HN 0.179 nan 8.250 nan 0.000 0.440 27 L N 0.365 121.493 121.223 -0.158 0.000 2.131 27 L HA -0.123 4.217 4.340 0.000 0.000 0.210 27 L C 2.511 179.283 176.870 -0.164 0.000 1.092 27 L CA 0.970 55.616 54.840 -0.323 0.000 0.759 27 L CB -0.324 41.210 42.059 -0.875 0.000 0.903 27 L HN 0.175 nan 8.230 nan 0.000 0.435 28 M N -0.848 118.759 119.600 0.012 0.000 2.296 28 M HA -0.179 4.301 4.480 0.000 0.000 0.265 28 M C 2.078 178.454 176.300 0.127 0.000 1.064 28 M CA 1.381 56.807 55.300 0.210 0.000 1.109 28 M CB -0.219 32.567 32.600 0.311 0.000 1.396 28 M HN 0.242 nan 8.290 nan 0.000 0.430 29 L N -0.272 120.987 121.223 0.061 0.000 2.265 29 L HA -0.195 4.145 4.340 0.000 0.000 0.215 29 L C 1.882 178.772 176.870 0.034 0.000 1.117 29 L CA 0.460 55.324 54.840 0.040 0.000 0.782 29 L CB -0.539 41.523 42.059 0.005 0.000 0.914 29 L HN 0.286 nan 8.230 nan 0.000 0.441 30 L N -0.601 120.643 121.223 0.035 0.000 2.465 30 L HA -0.141 4.200 4.340 0.000 0.000 0.224 30 L C 1.883 178.791 176.870 0.063 0.000 1.145 30 L CA 1.215 56.078 54.840 0.039 0.000 0.834 30 L CB -0.755 41.328 42.059 0.040 0.000 0.944 30 L HN 0.163 nan 8.230 nan 0.000 0.451 31 D N 0.190 120.641 120.400 0.085 0.000 2.221 31 D HA -0.237 4.403 4.640 0.000 0.000 0.204 31 D C 1.942 178.274 176.300 0.054 0.000 0.982 31 D CA 1.282 55.331 54.000 0.082 0.000 0.857 31 D CB 0.049 40.905 40.800 0.093 0.000 0.934 31 D HN 0.631 nan 8.370 nan 0.000 0.475 32 E N 0.276 120.503 120.200 0.044 0.000 2.478 32 E HA -0.099 4.252 4.350 0.000 0.000 0.198 32 E C 1.563 178.178 176.600 0.025 0.000 1.046 32 E CA 0.278 56.697 56.400 0.031 0.000 0.870 32 E CB -0.047 29.669 29.700 0.026 0.000 0.818 32 E HN 0.134 nan 8.360 nan 0.000 0.527 33 L N 1.389 122.628 121.223 0.027 0.000 2.240 33 L HA 0.071 4.411 4.340 0.000 0.000 0.211 33 L C 1.254 178.136 176.870 0.020 0.000 1.106 33 L CA 0.732 55.583 54.840 0.020 0.000 0.793 33 L CB -0.508 41.562 42.059 0.019 0.000 0.927 33 L HN 0.220 nan 8.230 nan 0.000 0.446 34 V N -2.658 117.272 119.914 0.026 0.000 2.513 34 V HA 0.466 4.586 4.120 0.000 0.000 0.299 34 V C -0.288 175.818 176.094 0.021 0.000 1.035 34 V CA -1.400 60.914 62.300 0.023 0.000 0.889 34 V CB 2.243 34.083 31.823 0.029 0.000 0.988 34 V HN -0.001 nan 8.190 nan 0.000 0.440 35 D N 2.795 123.205 120.400 0.015 0.000 2.417 35 D HA 0.127 4.768 4.640 0.000 0.000 0.250 35 D C 0.823 177.131 176.300 0.012 0.000 1.166 35 D CA 0.321 54.328 54.000 0.013 0.000 0.881 35 D CB 1.456 42.261 40.800 0.009 0.000 1.164 35 D HN 0.749 nan 8.370 nan 0.000 0.467 36 D N 2.212 122.619 120.400 0.012 0.000 2.265 36 D HA -0.084 4.557 4.640 0.000 0.000 0.208 36 D C 1.943 178.246 176.300 0.006 0.000 0.977 36 D CA 1.309 55.315 54.000 0.010 0.000 0.871 36 D CB 0.042 40.847 40.800 0.010 0.000 0.925 36 D HN 0.624 nan 8.370 nan 0.000 0.485 37 G N 0.007 108.810 108.800 0.006 0.000 2.394 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 37 G C 1.321 176.223 174.900 0.002 0.000 1.165 37 G CA 0.495 45.597 45.100 0.003 0.000 0.784 37 G HN 0.157 nan 8.290 nan 0.000 0.535 38 D N 0.152 120.555 120.400 0.004 0.000 2.144 38 D HA -0.083 4.557 4.640 0.000 0.000 0.199 38 D C 2.694 178.995 176.300 0.003 0.000 0.984 38 D CA 0.583 54.585 54.000 0.003 0.000 0.834 38 D CB -0.160 40.644 40.800 0.006 0.000 0.955 38 D HN 0.186 nan 8.370 nan 0.000 0.465 39 V N 0.080 119.997 119.914 0.005 0.000 2.295 39 V HA -0.282 3.839 4.120 0.000 0.000 0.246 39 V C 2.610 178.703 176.094 -0.001 0.000 1.049 39 V CA 1.464 63.767 62.300 0.004 0.000 1.024 39 V CB -0.497 31.330 31.823 0.007 0.000 0.648 39 V HN 0.439 nan 8.190 nan 0.000 0.447 40 C N 0.007 119.306 119.300 -0.002 0.000 2.429 40 C HA -0.185 4.275 4.460 0.000 0.000 0.277 40 C C 3.032 178.018 174.990 -0.007 0.000 1.262 40 C CA 2.054 61.069 59.018 -0.005 0.000 1.733 40 C CB -1.211 26.526 27.740 -0.004 0.000 2.010 40 C HN 0.665 nan 8.230 nan 0.000 0.483 41 T N 0.759 115.309 114.554 -0.006 0.000 2.777 41 T HA -0.128 4.222 4.350 0.000 0.000 0.266 41 T C 1.770 176.463 174.700 -0.011 0.000 1.040 41 T CA 1.489 63.584 62.100 -0.008 0.000 1.141 41 T CB -0.359 68.505 68.868 -0.006 0.000 0.868 41 T HN 0.572 nan 8.240 nan 0.000 0.444 42 L N 0.637 121.854 121.223 -0.010 0.000 2.046 42 L HA -0.088 4.253 4.340 0.000 0.000 0.208 42 L C 2.313 179.171 176.870 -0.020 0.000 1.077 42 L CA 1.181 56.012 54.840 -0.015 0.000 0.747 42 L CB -0.318 41.735 42.059 -0.010 0.000 0.896 42 L HN 0.232 nan 8.230 nan 0.000 0.432 43 I N 0.137 120.697 120.570 -0.017 0.000 2.226 43 I HA -0.315 3.855 4.170 0.000 0.000 0.245 43 I C 2.465 178.568 176.117 -0.024 0.000 1.100 43 I CA 1.524 62.812 61.300 -0.020 0.000 1.374 43 I CB -0.949 37.042 38.000 -0.014 0.000 1.057 43 I HN 0.317 nan 8.210 nan 0.000 0.413 44 K N 0.556 120.944 120.400 -0.020 0.000 2.026 44 K HA -0.165 4.155 4.320 0.000 0.000 0.208 44 K C 1.833 178.419 176.600 -0.024 0.000 1.048 44 K CA 1.286 57.561 56.287 -0.020 0.000 0.929 44 K CB -0.194 32.297 32.500 -0.016 0.000 0.713 44 K HN 0.337 nan 8.250 nan 0.000 0.439 45 N N 0.752 119.437 118.700 -0.025 0.000 2.244 45 N HA -0.093 4.647 4.740 0.000 0.000 0.183 45 N C 1.769 177.257 175.510 -0.037 0.000 1.016 45 N CA 1.219 54.252 53.050 -0.028 0.000 0.866 45 N CB -0.052 38.420 38.487 -0.026 0.000 0.980 45 N HN 0.234 nan 8.380 nan 0.000 0.430 46 M N 0.367 119.941 119.600 -0.043 0.000 2.132 46 M HA -0.042 4.438 4.480 0.000 0.000 0.263 46 M C 2.028 178.295 176.300 -0.055 0.000 1.065 46 M CA 1.145 56.410 55.300 -0.058 0.000 1.122 46 M CB -0.050 32.509 32.600 -0.068 0.000 1.365 46 M HN 0.008 nan 8.290 nan 0.000 0.411 47 R N 0.686 121.160 120.500 -0.044 0.000 2.081 47 R HA -0.123 4.217 4.340 0.000 0.000 0.235 47 R C 2.130 178.409 176.300 -0.035 0.000 1.131 47 R CA 1.744 57.821 56.100 -0.039 0.000 0.960 47 R CB -0.664 29.618 30.300 -0.030 0.000 0.856 47 R HN 0.574 nan 8.270 nan 0.000 0.436 48 M N -1.751 117.830 119.600 -0.032 0.000 2.419 48 M HA 0.077 4.557 4.480 0.000 0.000 0.264 48 M C 1.685 177.966 176.300 -0.032 0.000 1.082 48 M CA 1.630 56.913 55.300 -0.028 0.000 1.119 48 M CB -0.146 32.440 32.600 -0.024 0.000 1.398 48 M HN -0.257 nan 8.290 nan 0.000 0.453 49 T N 0.711 115.243 114.554 -0.038 0.000 3.067 49 T HA 0.160 4.510 4.350 0.000 0.000 0.257 49 T C 0.758 175.429 174.700 -0.048 0.000 1.105 49 T CA 0.189 62.264 62.100 -0.042 0.000 1.104 49 T CB -0.179 68.661 68.868 -0.046 0.000 0.925 49 T HN 0.458 nan 8.240 nan 0.000 0.498 50 L N 2.269 123.462 121.223 -0.051 0.000 3.634 50 L HA -0.182 4.159 4.340 0.000 0.000 0.423 50 L C 0.176 177.002 176.870 -0.073 0.000 1.253 50 L CA 0.829 55.635 54.840 -0.057 0.000 0.885 50 L CB -1.742 40.289 42.059 -0.047 0.000 1.789 50 L HN 0.490 nan 8.230 nan 0.000 0.904 51 S N -2.908 112.740 115.700 -0.086 0.000 2.655 51 S HA 0.643 5.113 4.470 0.000 0.000 0.266 51 S C 0.187 174.706 174.600 -0.135 0.000 1.149 51 S CA -0.249 57.884 58.200 -0.111 0.000 0.818 51 S CB 0.990 64.133 63.200 -0.095 0.000 1.130 51 S HN 0.230 nan 8.310 nan 0.000 0.476 52 D N 0.050 120.347 120.400 -0.171 0.000 2.339 52 D HA 0.189 4.829 4.640 0.000 0.000 0.217 52 D C 1.683 177.897 176.300 -0.143 0.000 1.050 52 D CA 0.673 54.553 54.000 -0.200 0.000 0.856 52 D CB -0.873 39.750 40.800 -0.295 0.000 0.922 52 D HN 0.716 nan 8.370 nan 0.000 0.518 53 G N 1.971 110.706 108.800 -0.110 0.000 2.529 53 G HA2 -0.264 3.697 3.960 0.000 0.000 0.219 53 G HA3 -0.264 3.697 3.960 0.000 0.000 0.219 53 G C -0.530 174.329 174.900 -0.069 0.000 1.177 53 G CA 0.833 45.884 45.100 -0.081 0.000 0.773 53 G HN 0.360 nan 8.290 nan 0.000 0.573 54 P HA -0.032 nan 4.420 nan 0.000 0.218 54 P C 2.041 179.312 177.300 -0.049 0.000 1.149 54 P CA 0.466 63.537 63.100 -0.049 0.000 0.817 54 P CB -0.075 31.598 31.700 -0.045 0.000 0.785 55 L N -1.005 120.178 121.223 -0.067 0.000 2.056 55 L HA -0.123 4.217 4.340 0.000 0.000 0.207 55 L C 2.110 178.947 176.870 -0.055 0.000 1.078 55 L CA 1.499 56.302 54.840 -0.061 0.000 0.749 55 L CB -0.601 41.401 42.059 -0.095 0.000 0.901 55 L HN -0.049 nan 8.230 nan 0.000 0.433 56 L N -0.574 120.605 121.223 -0.073 0.000 2.083 56 L HA -0.228 4.112 4.340 0.000 0.000 0.209 56 L C 2.229 179.077 176.870 -0.036 0.000 1.083 56 L CA 1.020 55.825 54.840 -0.059 0.000 0.752 56 L CB -0.772 41.244 42.059 -0.071 0.000 0.899 56 L HN 0.309 nan 8.230 nan 0.000 0.433 57 D N 0.079 120.458 120.400 -0.034 0.000 2.097 57 D HA -0.197 4.444 4.640 0.000 0.000 0.195 57 D C 2.230 178.522 176.300 -0.013 0.000 0.989 57 D CA 1.091 55.078 54.000 -0.022 0.000 0.827 57 D CB -0.110 40.676 40.800 -0.023 0.000 0.966 57 D HN 0.092 nan 8.370 nan 0.000 0.456 58 R N 1.040 121.532 120.500 -0.014 0.000 2.096 58 R HA -0.028 4.313 4.340 0.000 0.000 0.235 58 R C 2.280 178.582 176.300 0.004 0.000 1.127 58 R CA 0.887 56.984 56.100 -0.004 0.000 0.968 58 R CB -0.764 29.534 30.300 -0.003 0.000 0.861 58 R HN 0.190 nan 8.270 nan 0.000 0.440 59 L N 0.334 121.557 121.223 0.000 0.000 2.201 59 L HA -0.065 4.276 4.340 0.000 0.000 0.212 59 L C 1.537 178.417 176.870 0.016 0.000 1.105 59 L CA 0.882 55.729 54.840 0.011 0.000 0.775 59 L CB -0.463 41.596 42.059 0.001 0.000 0.913 59 L HN 0.267 nan 8.230 nan 0.000 0.440 60 N N 0.038 118.743 118.700 0.007 0.000 2.521 60 N HA -0.028 4.712 4.740 0.000 0.000 0.188 60 N C 0.349 175.868 175.510 0.015 0.000 1.146 60 N CA 0.267 53.323 53.050 0.011 0.000 0.893 60 N CB 0.185 38.674 38.487 0.003 0.000 0.975 60 N HN 0.501 nan 8.380 nan 0.000 0.451 61 Q N 1.655 121.464 119.800 0.014 0.000 2.392 61 Q HA 0.133 4.474 4.340 0.000 0.000 0.262 61 Q C -2.066 173.948 176.000 0.022 0.000 1.003 61 Q CA -1.257 54.554 55.803 0.015 0.000 0.888 61 Q CB 0.173 28.918 28.738 0.011 0.000 1.260 61 Q HN 0.191 nan 8.270 nan 0.000 0.435 62 P HA 0.016 nan 4.420 nan 0.000 0.269 62 P C -0.872 176.447 177.300 0.032 0.000 1.215 62 P CA 0.038 63.157 63.100 0.031 0.000 0.780 62 P CB 0.676 32.393 31.700 0.028 0.000 0.898 63 V N 3.275 123.219 119.914 0.050 0.000 2.443 63 V HA 0.205 4.325 4.120 0.000 0.000 0.293 63 V C 0.697 176.836 176.094 0.076 0.000 1.021 63 V CA -0.221 62.100 62.300 0.034 0.000 0.848 63 V CB 1.001 32.851 31.823 0.045 0.000 0.998 63 V HN 0.494 nan 8.190 nan 0.000 0.424 64 N N 2.964 121.684 118.700 0.033 0.000 2.250 64 N HA 0.130 4.871 4.740 0.000 0.000 0.190 64 N C 0.144 175.708 175.510 0.089 0.000 1.116 64 N CA -0.105 52.997 53.050 0.087 0.000 0.881 64 N CB 0.459 38.977 38.487 0.052 0.000 1.006 64 N HN 0.865 nan 8.380 nan 0.000 0.491 65 N N -1.155 117.481 118.700 -0.108 0.000 2.902 65 N HA 0.230 4.970 4.740 0.000 0.000 0.268 65 N C -0.082 175.068 175.510 -0.600 0.000 1.450 65 N CA -0.857 52.073 53.050 -0.200 0.000 0.819 65 N CB 0.906 39.351 38.487 -0.070 0.000 1.540 65 N HN -0.157 nan 8.380 nan 0.000 0.545 66 I N -0.436 119.879 120.570 -0.425 0.000 2.614 66 I HA -0.081 4.089 4.170 0.000 0.000 0.258 66 I C 0.933 176.921 176.117 -0.216 0.000 1.189 66 I CA 1.246 62.320 61.300 -0.377 0.000 1.462 66 I CB 0.070 38.022 38.000 -0.080 0.000 1.092 66 I HN 0.500 nan 8.210 nan 0.000 0.442 67 E N 0.676 120.787 120.200 -0.149 0.000 2.158 67 E HA -0.166 4.184 4.350 0.000 0.000 0.191 67 E C 1.604 178.152 176.600 -0.087 0.000 0.982 67 E CA 0.826 57.174 56.400 -0.086 0.000 0.823 67 E CB -0.203 29.465 29.700 -0.053 0.000 0.766 67 E HN 0.564 nan 8.360 nan 0.000 0.468 68 D N 0.896 121.220 120.400 -0.126 0.000 2.144 68 D HA -0.078 4.562 4.640 0.000 0.000 0.200 68 D C 1.861 178.109 176.300 -0.086 0.000 0.978 68 D CA 1.215 55.160 54.000 -0.092 0.000 0.833 68 D CB -0.078 40.664 40.800 -0.097 0.000 0.961 68 D HN 0.101 nan 8.370 nan 0.000 0.470 69 A N 1.650 124.370 122.820 -0.167 0.000 1.865 69 A HA -0.240 4.081 4.320 0.000 0.000 0.217 69 A C 2.064 179.652 177.584 0.007 0.000 1.191 69 A CA 1.699 53.684 52.037 -0.087 0.000 0.623 69 A CB -0.490 18.406 19.000 -0.173 0.000 0.826 69 A HN 0.169 nan 8.150 nan 0.000 0.444 70 K N -0.922 119.471 120.400 -0.012 0.000 2.103 70 K HA -0.196 4.124 4.320 0.000 0.000 0.207 70 K C 2.310 178.934 176.600 0.039 0.000 1.048 70 K CA 1.655 57.956 56.287 0.023 0.000 0.930 70 K CB -0.168 32.331 32.500 -0.002 0.000 0.716 70 K HN 0.385 nan 8.250 nan 0.000 0.444 71 R N 0.851 121.362 120.500 0.019 0.000 2.073 71 R HA -0.000 4.340 4.340 0.000 0.000 0.234 71 R C 2.277 178.606 176.300 0.048 0.000 1.134 71 R CA 1.450 57.566 56.100 0.027 0.000 0.952 71 R CB -0.115 30.191 30.300 0.009 0.000 0.850 71 R HN 0.129 nan 8.270 nan 0.000 0.433 72 M N -0.292 119.339 119.600 0.051 0.000 2.213 72 M HA -0.140 4.340 4.480 0.000 0.000 0.263 72 M C 1.878 178.242 176.300 0.107 0.000 1.062 72 M CA 1.486 56.828 55.300 0.070 0.000 1.105 72 M CB -0.005 32.637 32.600 0.071 0.000 1.385 72 M HN 0.217 nan 8.290 nan 0.000 0.417 73 I N -0.467 120.183 120.570 0.133 0.000 2.252 73 I HA -0.246 3.924 4.170 0.000 0.000 0.245 73 I C 2.536 178.763 176.117 0.183 0.000 1.102 73 I CA 1.206 62.618 61.300 0.187 0.000 1.385 73 I CB -0.497 37.624 38.000 0.200 0.000 1.064 73 I HN 0.258 nan 8.210 nan 0.000 0.414 74 A N 0.542 123.446 122.820 0.140 0.000 1.930 74 A HA -0.193 4.127 4.320 0.000 0.000 0.217 74 A C 2.370 180.011 177.584 0.095 0.000 1.175 74 A CA 1.420 53.534 52.037 0.129 0.000 0.627 74 A CB -0.709 18.346 19.000 0.092 0.000 0.815 74 A HN 0.471 nan 8.150 nan 0.000 0.443 75 I N -0.622 119.994 120.570 0.076 0.000 2.353 75 I HA -0.165 4.005 4.170 0.000 0.000 0.248 75 I C 2.339 178.492 176.117 0.060 0.000 1.119 75 I CA 1.424 62.757 61.300 0.056 0.000 1.417 75 I CB 0.016 38.042 38.000 0.043 0.000 1.078 75 I HN 0.260 nan 8.210 nan 0.000 0.421 76 S N 1.122 116.871 115.700 0.081 0.000 2.356 76 S HA -0.162 4.308 4.470 0.000 0.000 0.223 76 S C 2.163 176.795 174.600 0.053 0.000 1.032 76 S CA 1.333 59.589 58.200 0.093 0.000 1.005 76 S CB -0.481 62.795 63.200 0.126 0.000 0.867 76 S HN 0.654 nan 8.310 nan 0.000 0.449 77 A N 1.823 124.660 122.820 0.028 0.000 1.877 77 A HA -0.102 4.218 4.320 0.000 0.000 0.216 77 A C 2.068 179.605 177.584 -0.079 0.000 1.186 77 A CA 1.389 53.369 52.037 -0.095 0.000 0.620 77 A CB -0.420 18.565 19.000 -0.024 0.000 0.822 77 A HN 0.419 nan 8.150 nan 0.000 0.443 78 K N -0.468 119.929 120.400 -0.005 0.000 2.097 78 K HA -0.036 4.284 4.320 0.000 0.000 0.205 78 K C 1.878 178.474 176.600 -0.007 0.000 1.050 78 K CA 1.266 57.549 56.287 -0.007 0.000 0.938 78 K CB -0.286 32.224 32.500 0.018 0.000 0.718 78 K HN 0.315 nan 8.250 nan 0.000 0.442 79 V N 1.353 121.278 119.914 0.019 0.000 2.358 79 V HA -0.225 3.895 4.120 0.000 0.000 0.246 79 V C 2.346 178.483 176.094 0.072 0.000 1.047 79 V CA 1.964 64.288 62.300 0.040 0.000 1.035 79 V CB -0.571 31.285 31.823 0.056 0.000 0.658 79 V HN 0.330 nan 8.190 nan 0.000 0.452 80 A N 0.103 122.973 122.820 0.083 0.000 1.940 80 A HA -0.279 4.041 4.320 0.000 0.000 0.219 80 A C 2.422 179.981 177.584 -0.043 0.000 1.176 80 A CA 2.181 54.265 52.037 0.078 0.000 0.631 80 A CB -0.584 18.278 19.000 -0.230 0.000 0.814 80 A HN 0.503 nan 8.150 nan 0.000 0.446 81 R N -0.513 119.926 120.500 -0.102 0.000 2.066 81 R HA -0.137 4.203 4.340 0.000 0.000 0.232 81 R C 0.950 177.210 176.300 -0.068 0.000 1.131 81 R CA 1.822 57.845 56.100 -0.128 0.000 0.955 81 R CB -0.284 29.935 30.300 -0.136 0.000 0.851 81 R HN 0.430 nan 8.270 nan 0.000 0.432 82 D N 0.293 120.673 120.400 -0.033 0.000 2.305 82 D HA -0.075 4.565 4.640 0.000 0.000 0.206 82 D C 1.681 177.977 176.300 -0.007 0.000 0.974 82 D CA 0.377 54.365 54.000 -0.020 0.000 0.871 82 D CB 0.024 40.815 40.800 -0.014 0.000 0.947 82 D HN 0.214 nan 8.370 nan 0.000 0.516 83 I N 0.692 121.270 120.570 0.014 0.000 2.493 83 I HA 0.048 4.218 4.170 0.000 0.000 0.254 83 I C 0.848 176.975 176.117 0.017 0.000 1.160 83 I CA 0.924 62.235 61.300 0.017 0.000 1.445 83 I CB -0.303 37.720 38.000 0.038 0.000 1.086 83 I HN 0.096 nan 8.210 nan 0.000 0.433 84 G N 0.431 109.243 108.800 0.020 0.000 2.719 84 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 84 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 84 G C 0.510 175.433 174.900 0.038 0.000 1.201 84 G CA 0.003 45.108 45.100 0.009 0.000 0.768 84 G HN 0.529 nan 8.290 nan 0.000 0.629 85 E N 0.486 120.698 120.200 0.019 0.000 2.274 85 E HA -0.058 4.292 4.350 0.000 0.000 0.194 85 E C 2.043 178.675 176.600 0.052 0.000 0.996 85 E CA 0.792 57.217 56.400 0.041 0.000 0.840 85 E CB 0.033 29.738 29.700 0.009 0.000 0.772 85 E HN 0.479 nan 8.360 nan 0.000 0.491 86 R N 1.200 121.718 120.500 0.030 0.000 2.189 86 R HA 0.071 4.411 4.340 0.000 0.000 0.223 86 R C 0.556 176.867 176.300 0.018 0.000 1.092 86 R CA 0.322 56.434 56.100 0.021 0.000 0.989 86 R CB -0.300 30.004 30.300 0.007 0.000 0.876 86 R HN 0.056 nan 8.270 nan 0.000 0.457 87 S N 2.146 117.860 115.700 0.023 0.000 2.596 87 S HA -0.036 4.435 4.470 0.000 0.000 0.298 87 S C 0.137 174.721 174.600 -0.028 0.000 1.255 87 S CA 0.361 58.554 58.200 -0.011 0.000 1.083 87 S CB 0.305 63.498 63.200 -0.010 0.000 0.837 87 S HN 0.177 nan 8.310 nan 0.000 0.499 88 E N 2.900 123.056 120.200 -0.072 0.000 1.932 88 E HA 0.252 4.602 4.350 0.000 0.000 0.259 88 E C -0.549 175.936 176.600 -0.192 0.000 1.099 88 E CA 0.017 56.363 56.400 -0.089 0.000 0.970 88 E CB 0.143 29.806 29.700 -0.063 0.000 1.143 88 E HN 0.506 nan 8.360 nan 0.000 0.441 89 I N 1.693 122.067 120.570 -0.327 0.000 2.441 89 I HA 0.282 4.452 4.170 0.000 0.000 0.295 89 I C 0.409 176.171 176.117 -0.592 0.000 0.994 89 I CA -0.946 59.987 61.300 -0.612 0.000 1.144 89 I CB 1.579 38.866 38.000 -1.188 0.000 1.314 89 I HN 0.159 nan 8.210 nan 0.000 0.445 90 R N 4.936 125.177 120.500 -0.430 0.000 3.266 90 R HA 0.095 4.435 4.340 0.000 0.000 0.224 90 R C 0.131 176.248 176.300 -0.306 0.000 1.525 90 R CA -0.019 55.931 56.100 -0.250 0.000 1.364 90 R CB -0.043 30.165 30.300 -0.153 0.000 1.276 90 R HN 0.657 nan 8.270 nan 0.000 0.660 91 W N 1.809 122.967 121.300 -0.237 0.000 2.308 91 W HA -0.279 4.381 4.660 0.000 0.000 0.301 91 W C 2.217 178.358 176.519 -0.631 0.000 1.220 91 W CA 1.209 58.238 57.345 -0.526 0.000 1.240 91 W CB 0.044 29.189 29.460 -0.526 0.000 1.142 91 W HN 0.532 nan 8.180 nan 0.000 0.521 92 E N 0.794 121.020 120.200 0.043 0.000 2.209 92 E HA -0.254 4.096 4.350 0.000 0.000 0.196 92 E C 1.444 178.092 176.600 0.080 0.000 0.993 92 E CA 1.784 58.310 56.400 0.211 0.000 0.819 92 E CB -0.579 29.245 29.700 0.207 0.000 0.745 92 E HN 0.328 nan 8.360 nan 0.000 0.477 93 E N 0.926 121.096 120.200 -0.049 0.000 2.072 93 E HA -0.033 4.317 4.350 0.000 0.000 0.190 93 E C 2.166 178.712 176.600 -0.089 0.000 0.982 93 E CA 1.442 57.806 56.400 -0.061 0.000 0.803 93 E CB -0.039 29.598 29.700 -0.106 0.000 0.755 93 E HN 0.200 nan 8.360 nan 0.000 0.453 94 S N -0.123 115.461 115.700 -0.194 0.000 2.368 94 S HA -0.094 4.376 4.470 0.000 0.000 0.224 94 S C 1.525 176.052 174.600 -0.122 0.000 1.029 94 S CA 0.739 58.830 58.200 -0.182 0.000 0.988 94 S CB -0.305 62.753 63.200 -0.237 0.000 0.838 94 S HN 0.207 nan 8.310 nan 0.000 0.462 95 F N 2.353 122.238 119.950 -0.108 0.000 2.126 95 F HA -0.111 4.416 4.527 0.000 0.000 0.299 95 F C 2.758 178.363 175.800 -0.325 0.000 1.096 95 F CA 0.859 58.626 58.000 -0.388 0.000 1.255 95 F CB -1.787 37.094 39.000 -0.198 0.000 0.997 95 F HN 0.145 nan 8.300 nan 0.000 0.479 96 T N 0.809 115.433 114.554 0.117 0.000 2.684 96 T HA -0.172 4.178 4.350 0.000 0.000 0.267 96 T C 2.229 176.983 174.700 0.089 0.000 1.036 96 T CA 1.668 63.850 62.100 0.135 0.000 1.148 96 T CB -0.484 68.448 68.868 0.107 0.000 0.863 96 T HN 0.169 nan 8.240 nan 0.000 0.436 97 I N 0.572 121.162 120.570 0.033 0.000 2.163 97 I HA -0.090 4.080 4.170 0.000 0.000 0.240 97 I C 2.469 178.610 176.117 0.041 0.000 1.081 97 I CA 0.860 62.178 61.300 0.031 0.000 1.353 97 I CB -0.460 37.542 38.000 0.003 0.000 1.054 97 I HN 0.181 nan 8.210 nan 0.000 0.407 98 L N 0.530 121.746 121.223 -0.011 0.000 1.978 98 L HA -0.299 4.041 4.340 0.000 0.000 0.218 98 L C 2.688 179.645 176.870 0.145 0.000 1.075 98 L CA 2.182 57.026 54.840 0.006 0.000 0.767 98 L CB -0.401 41.585 42.059 -0.122 0.000 0.890 98 L HN 0.134 nan 8.230 nan 0.000 0.434 99 F N -0.043 120.021 119.950 0.190 0.000 2.216 99 F HA -0.162 4.365 4.527 0.000 0.000 0.300 99 F C 2.760 178.567 175.800 0.012 0.000 1.085 99 F CA 1.137 59.214 58.000 0.128 0.000 1.326 99 F CB -1.029 38.090 39.000 0.199 0.000 1.027 99 F HN 0.157 nan 8.300 nan 0.000 0.497 100 R N -0.319 120.307 120.500 0.209 0.000 2.120 100 R HA -0.152 4.188 4.340 0.000 0.000 0.234 100 R C 1.829 178.175 176.300 0.077 0.000 1.123 100 R CA 1.225 57.390 56.100 0.108 0.000 0.975 100 R CB 0.032 30.383 30.300 0.086 0.000 0.866 100 R HN 0.118 nan 8.270 nan 0.000 0.446 101 M N -0.164 119.499 119.600 0.105 0.000 2.486 101 M HA 0.047 4.528 4.480 0.000 0.000 0.264 101 M C 2.068 178.463 176.300 0.158 0.000 1.125 101 M CA 0.972 56.338 55.300 0.110 0.000 1.144 101 M CB 0.012 32.672 32.600 0.100 0.000 1.353 101 M HN 0.287 nan 8.290 nan 0.000 0.466 102 I N -2.031 118.639 120.570 0.166 0.000 4.288 102 I HA 0.115 4.286 4.170 0.000 0.000 0.331 102 I C 1.799 177.868 176.117 -0.080 0.000 1.322 102 I CA 0.142 61.571 61.300 0.215 0.000 1.149 102 I CB -0.272 37.903 38.000 0.292 0.000 1.112 102 I HN 0.193 nan 8.210 nan 0.000 0.403 103 E N 1.658 121.576 120.200 -0.469 0.000 2.086 103 E HA -0.313 4.038 4.350 0.000 0.000 0.200 103 E C 1.931 178.005 176.600 -0.878 0.000 1.012 103 E CA 2.158 57.672 56.400 -1.477 0.000 0.812 103 E CB -0.921 28.234 29.700 -0.908 0.000 0.743 103 E HN 0.401 nan 8.360 nan 0.000 0.453 104 T N -0.789 113.510 114.554 -0.425 0.000 2.869 104 T HA -0.177 4.174 4.350 0.000 0.000 0.270 104 T C 0.569 175.044 174.700 -0.376 0.000 1.082 104 T CA 1.282 63.158 62.100 -0.372 0.000 1.123 104 T CB -0.344 68.279 68.868 -0.408 0.000 0.856 104 T HN 0.394 nan 8.240 nan 0.000 0.499 105 Y N -0.583 119.661 120.300 -0.094 0.000 2.468 105 Y HA 0.326 4.876 4.550 0.000 0.000 0.268 105 Y C 1.386 177.391 175.900 0.175 0.000 1.177 105 Y CA -0.835 57.287 58.100 0.037 0.000 1.265 105 Y CB -0.123 38.370 38.460 0.056 0.000 1.103 105 Y HN 0.176 nan 8.280 nan 0.000 0.522 106 F N 0.890 120.904 119.950 0.107 0.000 2.091 106 F HA -0.277 4.250 4.527 0.000 0.000 0.299 106 F C 2.007 177.835 175.800 0.046 0.000 1.103 106 F CA 1.149 59.184 58.000 0.060 0.000 1.228 106 F CB -0.810 38.186 39.000 -0.008 0.000 0.984 106 F HN 0.192 nan 8.300 nan 0.000 0.477 107 D N 0.030 120.565 120.400 0.224 0.000 2.097 107 D HA -0.169 4.471 4.640 0.000 0.000 0.195 107 D C 1.815 178.181 176.300 0.111 0.000 0.989 107 D CA 1.513 55.582 54.000 0.115 0.000 0.827 107 D CB -0.349 40.488 40.800 0.062 0.000 0.966 107 D HN 0.285 nan 8.370 nan 0.000 0.456 108 D N 0.359 120.840 120.400 0.136 0.000 2.219 108 D HA -0.057 4.584 4.640 0.000 0.000 0.205 108 D C 2.362 178.731 176.300 0.115 0.000 0.970 108 D CA 0.228 54.302 54.000 0.124 0.000 0.851 108 D CB 0.041 40.939 40.800 0.163 0.000 0.943 108 D HN 0.255 nan 8.370 nan 0.000 0.488 109 L N 0.207 121.523 121.223 0.155 0.000 2.109 109 L HA -0.057 4.284 4.340 0.000 0.000 0.207 109 L C 2.579 179.492 176.870 0.071 0.000 1.086 109 L CA 0.534 55.443 54.840 0.113 0.000 0.760 109 L CB -0.249 41.917 42.059 0.179 0.000 0.910 109 L HN 0.015 nan 8.230 nan 0.000 0.437 110 M N 0.646 120.314 119.600 0.113 0.000 2.086 110 M HA -0.223 4.257 4.480 0.000 0.000 0.261 110 M C 2.342 178.721 176.300 0.132 0.000 1.067 110 M CA 2.022 57.422 55.300 0.166 0.000 1.116 110 M CB -0.115 32.551 32.600 0.110 0.000 1.348 110 M HN 0.299 nan 8.290 nan 0.000 0.407 111 I N -2.372 118.242 120.570 0.074 0.000 2.315 111 I HA -0.181 3.989 4.170 0.000 0.000 0.248 111 I C 1.740 177.861 176.117 0.007 0.000 1.117 111 I CA 2.050 63.378 61.300 0.047 0.000 1.404 111 I CB -1.016 37.006 38.000 0.037 0.000 1.071 111 I HN 0.269 nan 8.210 nan 0.000 0.419 112 D N 0.971 121.366 120.400 -0.009 0.000 2.219 112 D HA -0.128 4.512 4.640 0.000 0.000 0.205 112 D C 1.846 178.070 176.300 -0.126 0.000 0.970 112 D CA 1.202 55.176 54.000 -0.044 0.000 0.851 112 D CB 0.179 40.966 40.800 -0.023 0.000 0.943 112 D HN 0.324 nan 8.370 nan 0.000 0.488 113 L N -1.120 119.961 121.223 -0.237 0.000 2.537 113 L HA 0.175 4.515 4.340 0.000 0.000 0.224 113 L C 0.252 176.674 176.870 -0.746 0.000 1.065 113 L CA 0.466 54.980 54.840 -0.542 0.000 0.860 113 L CB 0.258 41.832 42.059 -0.809 0.000 1.086 113 L HN 0.070 nan 8.230 nan 0.000 0.482 114 Y N -1.006 119.282 120.300 -0.020 0.000 2.715 114 Y HA 0.648 5.198 4.550 0.000 0.000 0.255 114 Y C 0.861 176.750 175.900 -0.019 0.000 1.139 114 Y CA -0.798 57.286 58.100 -0.025 0.000 1.151 114 Y CB 0.219 38.658 38.460 -0.035 0.000 1.201 114 Y HN -0.064 nan 8.280 nan 0.000 0.556 115 G N 0.000 108.830 108.800 0.049 0.000 5.446 115 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 115 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 115 G CA 0.000 45.122 45.100 0.037 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925