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 1uh0_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 2 K N 0.433 120.889 120.400 0.095 0.000 2.248 2 K HA 0.650 4.970 4.320 0.000 0.000 0.281 2 K C 0.456 177.129 176.600 0.122 0.000 1.054 2 K CA -0.272 56.124 56.287 0.183 0.000 0.903 2 K CB 1.038 33.714 32.500 0.293 0.000 1.077 2 K HN 0.791 nan 8.250 nan 0.000 0.474 3 A N 4.075 126.962 122.820 0.112 0.000 2.407 3 A HA 0.469 4.789 4.320 0.000 0.000 0.248 3 A C -0.569 177.099 177.584 0.141 0.000 1.082 3 A CA -0.351 51.726 52.037 0.066 0.000 0.785 3 A CB -0.077 18.963 19.000 0.067 0.000 1.020 3 A HN 0.718 nan 8.150 nan 0.000 0.489 4 F N -0.856 119.050 119.950 -0.073 0.000 2.626 4 F HA 0.752 5.279 4.527 0.000 0.000 0.311 4 F C -1.081 174.714 175.800 -0.008 0.000 1.088 4 F CA -1.331 56.598 58.000 -0.119 0.000 0.949 4 F CB 1.871 40.518 39.000 -0.589 0.000 1.322 4 F HN 0.489 nan 8.300 nan 0.000 0.461 5 D N 1.370 121.855 120.400 0.142 0.000 2.354 5 D HA 0.243 4.883 4.640 0.000 0.000 0.230 5 D C -0.532 175.958 176.300 0.318 0.000 1.361 5 D CA -0.286 53.808 54.000 0.158 0.000 0.992 5 D CB 0.914 41.785 40.800 0.119 0.000 1.409 5 D HN 0.520 nan 8.370 nan 0.000 0.573 6 D N 2.675 123.350 120.400 0.458 0.000 2.219 6 D HA 0.175 4.815 4.640 0.000 0.000 0.205 6 D C 1.380 177.783 176.300 0.171 0.000 0.970 6 D CA 1.632 55.894 54.000 0.437 0.000 0.851 6 D CB 0.019 41.183 40.800 0.607 0.000 0.943 6 D HN 0.710 nan 8.370 nan 0.000 0.488 7 G N 0.017 108.750 108.800 -0.111 0.000 2.627 7 G HA2 0.126 4.086 3.960 0.000 0.000 0.214 7 G HA3 0.126 4.086 3.960 0.000 0.000 0.214 7 G C -0.583 173.700 174.900 -1.028 0.000 1.331 7 G CA -0.318 44.434 45.100 -0.580 0.000 0.891 7 G HN 0.511 nan 8.290 nan 0.000 0.539 8 A N -0.776 121.419 122.820 -1.042 0.000 2.325 8 A HA 0.980 5.300 4.320 0.000 0.000 0.333 8 A C -0.550 176.460 177.584 -0.958 0.000 1.155 8 A CA -0.172 51.388 52.037 -0.794 0.000 0.814 8 A CB 0.913 19.626 19.000 -0.478 0.000 1.206 8 A HN 1.360 nan 8.150 nan 0.000 0.482 9 F N -0.880 118.857 119.950 -0.354 0.000 2.922 9 F HA 0.466 4.993 4.527 0.000 0.000 0.345 9 F C 1.585 177.328 175.800 -0.095 0.000 1.209 9 F CA -0.218 57.626 58.000 -0.260 0.000 1.018 9 F CB 0.952 39.760 39.000 -0.319 0.000 1.472 9 F HN 0.464 nan 8.300 nan 0.000 0.521 10 T N -0.453 114.213 114.554 0.188 0.000 3.014 10 T HA 0.434 4.784 4.350 0.000 0.000 0.263 10 T C 0.479 175.300 174.700 0.203 0.000 1.078 10 T CA 1.042 63.233 62.100 0.152 0.000 1.135 10 T CB -0.086 68.874 68.868 0.154 0.000 0.895 10 T HN 0.847 nan 8.240 nan 0.000 0.480 11 G N 0.027 108.954 108.800 0.211 0.000 2.340 11 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 11 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 11 G C -2.154 172.821 174.900 0.125 0.000 1.291 11 G CA -1.007 44.221 45.100 0.214 0.000 0.841 11 G HN 0.207 nan 8.290 nan 0.000 0.500 12 I N 0.298 120.911 120.570 0.072 0.000 2.465 12 I HA 0.467 4.637 4.170 0.000 0.000 0.291 12 I C 0.905 176.926 176.117 -0.161 0.000 1.014 12 I CA -0.747 60.528 61.300 -0.041 0.000 1.093 12 I CB 2.560 40.615 38.000 0.092 0.000 1.267 12 I HN 0.595 nan 8.210 nan 0.000 0.431 13 R N 2.533 122.860 120.500 -0.287 0.000 2.164 13 R HA 0.257 4.597 4.340 0.000 0.000 0.198 13 R C 0.145 176.338 176.300 -0.179 0.000 1.028 13 R CA 0.294 56.248 56.100 -0.242 0.000 1.083 13 R CB 0.754 30.869 30.300 -0.308 0.000 1.026 13 R HN 0.610 nan 8.270 nan 0.000 0.514 14 E N 0.444 120.488 120.200 -0.260 0.000 2.352 14 E HA 0.336 4.686 4.350 0.000 0.000 0.280 14 E C -1.562 174.801 176.600 -0.395 0.000 0.930 14 E CA -0.469 55.760 56.400 -0.285 0.000 0.765 14 E CB 1.823 31.381 29.700 -0.238 0.000 1.219 14 E HN -0.029 nan 8.360 nan 0.000 0.434 15 I N 3.307 123.608 120.570 -0.448 0.000 2.436 15 I HA 0.374 4.544 4.170 0.000 0.000 0.289 15 I C -0.722 175.068 176.117 -0.545 0.000 1.010 15 I CA -0.922 60.022 61.300 -0.593 0.000 1.098 15 I CB 1.775 39.352 38.000 -0.705 0.000 1.266 15 I HN 0.340 nan 8.210 nan 0.000 0.434 16 N N 7.748 126.102 118.700 -0.576 0.000 2.479 16 N HA 0.566 5.306 4.740 0.000 0.000 0.261 16 N C -1.213 174.023 175.510 -0.456 0.000 0.979 16 N CA -0.464 52.321 53.050 -0.441 0.000 0.930 16 N CB 2.340 40.614 38.487 -0.355 0.000 1.172 16 N HN 0.365 nan 8.380 nan 0.000 0.499 17 L N -0.475 120.540 121.223 -0.346 0.000 2.327 17 L HA 0.844 5.184 4.340 0.000 0.000 0.258 17 L C 0.045 176.843 176.870 -0.120 0.000 1.024 17 L CA -0.949 53.764 54.840 -0.211 0.000 0.825 17 L CB 1.568 43.571 42.059 -0.094 0.000 1.386 17 L HN 0.365 nan 8.230 nan 0.000 0.417 18 S N -0.390 115.273 115.700 -0.061 0.000 2.570 18 S HA 0.929 5.399 4.470 0.000 0.000 0.286 18 S C -1.059 173.615 174.600 0.123 0.000 1.099 18 S CA -0.468 57.736 58.200 0.007 0.000 0.913 18 S CB 1.605 64.770 63.200 -0.059 0.000 1.085 18 S HN 1.264 nan 8.310 nan 0.000 0.480 19 Y N -0.774 119.615 120.300 0.148 0.000 2.728 19 Y HA 0.680 5.230 4.550 0.000 0.000 0.330 19 Y C -1.279 174.894 175.900 0.454 0.000 1.234 19 Y CA -1.203 57.072 58.100 0.291 0.000 1.070 19 Y CB 1.109 39.694 38.460 0.209 0.000 1.300 19 Y HN 0.824 nan 8.280 nan 0.000 0.467 20 N N 0.891 119.855 118.700 0.440 0.000 2.430 20 N HA 0.199 4.939 4.740 0.000 0.000 0.290 20 N C -0.413 175.272 175.510 0.292 0.000 1.063 20 N CA -0.650 52.525 53.050 0.209 0.000 0.883 20 N CB 1.706 40.311 38.487 0.196 0.000 1.465 20 N HN 0.906 nan 8.380 nan 0.000 0.493 21 K N 1.858 122.406 120.400 0.246 0.000 2.519 21 K HA -0.087 4.233 4.320 0.000 0.000 0.196 21 K C 0.671 177.345 176.600 0.124 0.000 1.041 21 K CA 1.181 57.613 56.287 0.243 0.000 0.954 21 K CB 0.259 32.892 32.500 0.222 0.000 0.774 21 K HN 0.569 nan 8.250 nan 0.000 0.480 22 E N 0.524 120.777 120.200 0.089 0.000 2.389 22 E HA -0.035 4.315 4.350 0.000 0.000 0.199 22 E C 1.296 177.905 176.600 0.015 0.000 0.978 22 E CA 1.016 57.443 56.400 0.044 0.000 0.912 22 E CB 0.608 30.330 29.700 0.037 0.000 0.907 22 E HN 0.556 nan 8.360 nan 0.000 0.494 23 T N -1.794 112.783 114.554 0.038 0.000 3.422 23 T HA 0.673 5.023 4.350 0.000 0.000 0.192 23 T C 0.633 175.240 174.700 -0.155 0.000 0.857 23 T CA 0.187 62.229 62.100 -0.096 0.000 1.400 23 T CB 0.402 69.257 68.868 -0.021 0.000 1.864 23 T HN 0.048 nan 8.240 nan 0.000 0.415 24 A N -0.198 122.600 122.820 -0.037 0.000 2.806 24 A HA 0.635 4.955 4.320 0.000 0.000 0.310 24 A C -1.397 176.385 177.584 0.330 0.000 1.169 24 A CA -0.869 51.203 52.037 0.057 0.000 0.621 24 A CB 0.075 18.983 19.000 -0.154 0.000 1.412 24 A HN 0.511 nan 8.150 nan 0.000 0.576 25 I N 1.531 122.249 120.570 0.248 0.000 2.588 25 I HA 0.331 4.501 4.170 0.000 0.000 0.283 25 I C 1.312 177.447 176.117 0.030 0.000 1.119 25 I CA 1.112 62.520 61.300 0.179 0.000 1.419 25 I CB 0.274 38.328 38.000 0.091 0.000 1.394 25 I HN 0.865 nan 8.210 nan 0.000 0.562 26 G N 6.116 114.678 108.800 -0.396 0.000 2.571 26 G HA2 0.070 4.030 3.960 0.000 0.000 0.225 26 G HA3 0.070 4.030 3.960 0.000 0.000 0.225 26 G C 0.093 174.634 174.900 -0.600 0.000 1.731 26 G CA -0.072 44.349 45.100 -1.131 0.000 0.858 26 G HN 0.562 nan 8.290 nan 0.000 0.611 27 D N -0.302 119.798 120.400 -0.501 0.000 2.312 27 D HA 0.514 5.154 4.640 0.000 0.000 0.248 27 D C -1.537 174.706 176.300 -0.095 0.000 1.086 27 D CA 0.107 53.956 54.000 -0.252 0.000 0.948 27 D CB 2.381 43.049 40.800 -0.220 0.000 1.162 27 D HN 0.031 nan 8.370 nan 0.000 0.446 28 F N 0.962 120.742 119.950 -0.283 0.000 2.588 28 F HA 0.217 4.744 4.527 0.000 0.000 0.318 28 F C -1.149 174.474 175.800 -0.295 0.000 1.155 28 F CA -0.459 57.369 58.000 -0.287 0.000 0.967 28 F CB 1.714 40.544 39.000 -0.284 0.000 1.236 28 F HN 0.024 nan 8.300 nan 0.000 0.455 29 Q N 5.169 124.487 119.800 -0.803 0.000 2.320 29 Q HA 0.620 4.960 4.340 0.000 0.000 0.272 29 Q C -2.247 173.300 176.000 -0.756 0.000 1.023 29 Q CA -0.561 54.866 55.803 -0.626 0.000 0.855 29 Q CB 2.821 31.289 28.738 -0.449 0.000 1.367 29 Q HN 0.566 nan 8.270 nan 0.000 0.406 30 V N 2.220 121.787 119.914 -0.579 0.000 2.735 30 V HA 0.558 4.678 4.120 0.000 0.000 0.310 30 V C -0.408 175.335 176.094 -0.586 0.000 1.061 30 V CA -0.805 61.086 62.300 -0.683 0.000 0.913 30 V CB 2.189 33.493 31.823 -0.864 0.000 1.005 30 V HN 0.577 nan 8.190 nan 0.000 0.428 31 V N 4.587 124.171 119.914 -0.551 0.000 2.293 31 V HA 0.422 4.542 4.120 0.000 0.000 0.275 31 V C -0.666 175.180 176.094 -0.414 0.000 1.021 31 V CA -0.500 61.579 62.300 -0.368 0.000 0.815 31 V CB 0.461 32.119 31.823 -0.275 0.000 1.025 31 V HN 0.725 nan 8.190 nan 0.000 0.448 32 Y N 2.036 122.174 120.300 -0.269 0.000 2.340 32 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 32 Y C 0.518 176.263 175.900 -0.259 0.000 1.321 32 Y CA -0.730 57.173 58.100 -0.327 0.000 1.433 32 Y CB 0.722 38.753 38.460 -0.714 0.000 1.373 32 Y HN 0.599 nan 8.280 nan 0.000 0.538 33 D N 0.547 120.905 120.400 -0.070 0.000 2.308 33 D HA 0.372 5.012 4.640 0.000 0.000 0.242 33 D C -1.809 174.541 176.300 0.085 0.000 1.059 33 D CA -0.462 53.451 54.000 -0.145 0.000 0.830 33 D CB 0.990 41.473 40.800 -0.527 0.000 1.161 33 D HN 0.323 nan 8.370 nan 0.000 0.494 34 L N 4.303 125.604 121.223 0.130 0.000 2.337 34 L HA 0.452 4.792 4.340 0.000 0.000 0.269 34 L C -0.604 176.336 176.870 0.117 0.000 1.018 34 L CA -0.278 54.658 54.840 0.160 0.000 0.876 34 L CB -0.125 42.052 42.059 0.197 0.000 1.236 34 L HN 0.667 nan 8.230 nan 0.000 0.436 35 N N 4.011 122.776 118.700 0.108 0.000 2.714 35 N HA -0.195 4.546 4.740 0.000 0.000 0.252 35 N C 0.962 176.542 175.510 0.117 0.000 1.014 35 N CA 0.873 53.983 53.050 0.100 0.000 0.735 35 N CB -1.035 37.491 38.487 0.065 0.000 0.924 35 N HN 1.146 nan 8.380 nan 0.000 0.540 36 G N -2.313 106.584 108.800 0.161 0.000 2.195 36 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 36 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 36 G C 0.069 175.050 174.900 0.136 0.000 0.984 36 G CA 0.317 45.524 45.100 0.177 0.000 0.633 36 G HN 0.539 nan 8.290 nan 0.000 0.525 37 S N 1.348 117.112 115.700 0.106 0.000 2.503 37 S HA 0.693 5.163 4.470 0.000 0.000 0.301 37 S C -2.658 171.982 174.600 0.067 0.000 1.087 37 S CA -1.121 57.130 58.200 0.084 0.000 1.042 37 S CB 2.407 65.662 63.200 0.091 0.000 1.043 37 S HN 0.105 nan 8.310 nan 0.000 0.489 38 P HA 0.204 nan 4.420 nan 0.000 0.271 38 P C -1.554 175.783 177.300 0.062 0.000 1.216 38 P CA -0.035 63.062 63.100 -0.004 0.000 0.771 38 P CB 0.191 31.867 31.700 -0.040 0.000 0.864 39 Y N 3.475 123.733 120.300 -0.070 0.000 2.332 39 Y HA 0.362 4.912 4.550 0.000 0.000 0.326 39 Y C -0.850 174.996 175.900 -0.089 0.000 0.978 39 Y CA -0.989 57.084 58.100 -0.044 0.000 1.205 39 Y CB 1.107 39.569 38.460 0.003 0.000 1.131 39 Y HN 0.018 nan 8.280 nan 0.000 0.462 40 V N 7.150 126.827 119.914 -0.395 0.000 2.397 40 V HA 0.282 4.402 4.120 0.000 0.000 0.262 40 V C 1.020 176.952 176.094 -0.270 0.000 1.047 40 V CA 0.259 62.383 62.300 -0.294 0.000 1.003 40 V CB 0.027 31.687 31.823 -0.272 0.000 1.037 40 V HN 0.973 nan 8.190 nan 0.000 0.480 41 G N 3.786 112.558 108.800 -0.047 0.000 2.606 41 G HA2 0.273 4.234 3.960 0.000 0.000 0.252 41 G HA3 0.273 4.234 3.960 0.000 0.000 0.252 41 G C -0.122 174.730 174.900 -0.081 0.000 1.206 41 G CA -0.345 44.818 45.100 0.105 0.000 0.861 41 G HN 0.733 nan 8.290 nan 0.000 0.561 42 Q N -0.175 119.590 119.800 -0.060 0.000 2.364 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.267 42 Q C -0.125 175.513 176.000 -0.603 0.000 0.999 42 Q CA -0.421 55.236 55.803 -0.243 0.000 0.886 42 Q CB 0.389 29.061 28.738 -0.109 0.000 1.243 42 Q HN 0.499 nan 8.270 nan 0.000 0.415 43 N N 2.805 121.232 118.700 -0.454 0.000 2.406 43 N HA 0.041 4.781 4.740 0.000 0.000 0.251 43 N C -1.451 173.777 175.510 -0.469 0.000 1.069 43 N CA -0.095 52.679 53.050 -0.459 0.000 0.947 43 N CB 0.412 38.737 38.487 -0.271 0.000 1.111 43 N HN 0.471 nan 8.380 nan 0.000 0.497 44 H N 3.060 121.989 119.070 -0.235 0.000 2.782 44 H HA 0.258 4.814 4.556 0.000 0.000 0.285 44 H C -0.038 175.159 175.328 -0.218 0.000 1.093 44 H CA -0.035 55.849 56.048 -0.273 0.000 1.410 44 H CB 0.565 29.950 29.762 -0.630 0.000 1.439 44 H HN 0.379 nan 8.280 nan 0.000 0.469 45 K N 1.226 121.597 120.400 -0.048 0.000 2.166 45 K HA 0.303 4.623 4.320 0.000 0.000 0.245 45 K C 0.376 176.929 176.600 -0.078 0.000 0.967 45 K CA -0.786 55.457 56.287 -0.074 0.000 0.863 45 K CB 2.155 34.630 32.500 -0.043 0.000 1.107 45 K HN 0.405 nan 8.250 nan 0.000 0.436 46 S N 0.789 116.409 115.700 -0.134 0.000 2.576 46 S HA 0.084 4.554 4.470 0.000 0.000 0.276 46 S C 0.830 175.442 174.600 0.020 0.000 1.339 46 S CA -0.461 57.636 58.200 -0.172 0.000 1.039 46 S CB 0.186 63.280 63.200 -0.176 0.000 0.902 46 S HN 0.456 nan 8.310 nan 0.000 0.516 47 F N 2.700 122.584 119.950 -0.111 0.000 2.333 47 F HA 0.130 4.657 4.527 0.000 0.000 0.300 47 F C 1.125 176.781 175.800 -0.241 0.000 1.083 47 F CA 0.134 58.058 58.000 -0.127 0.000 1.395 47 F CB -1.026 37.947 39.000 -0.046 0.000 1.056 47 F HN 0.553 nan 8.300 nan 0.000 0.529 48 I N -2.970 117.518 120.570 -0.136 0.000 3.237 48 I HA 0.670 4.840 4.170 0.000 0.000 0.308 48 I C 0.277 176.384 176.117 -0.017 0.000 1.093 48 I CA -0.784 60.381 61.300 -0.224 0.000 1.001 48 I CB 1.859 39.533 38.000 -0.544 0.000 1.245 48 I HN -0.113 nan 8.210 nan 0.000 0.485 49 T N -2.471 112.014 114.554 -0.115 0.000 2.762 49 T HA 0.713 5.063 4.350 0.000 0.000 0.272 49 T C 0.618 175.130 174.700 -0.313 0.000 0.982 49 T CA -0.340 61.719 62.100 -0.069 0.000 1.013 49 T CB 0.987 69.822 68.868 -0.055 0.000 1.309 49 T HN 1.829 nan 8.240 nan 0.000 0.572 50 G N -0.157 108.503 108.800 -0.232 0.000 2.131 50 G HA2 -0.106 3.854 3.960 0.000 0.000 0.201 50 G HA3 -0.106 3.854 3.960 0.000 0.000 0.201 50 G C -0.288 174.366 174.900 -0.409 0.000 1.000 50 G CA -0.359 44.553 45.100 -0.313 0.000 0.680 50 G HN 0.624 nan 8.290 nan 0.000 0.514 51 F N 0.597 120.499 119.950 -0.079 0.000 2.411 51 F HA 0.686 5.213 4.527 0.000 0.000 0.324 51 F C 1.038 176.726 175.800 -0.186 0.000 1.086 51 F CA -0.356 57.574 58.000 -0.116 0.000 1.028 51 F CB 1.442 40.398 39.000 -0.072 0.000 1.284 51 F HN -0.073 nan 8.300 nan 0.000 0.501 52 T N 4.011 118.488 114.554 -0.128 0.000 2.756 52 T HA 0.304 4.654 4.350 0.000 0.000 0.290 52 T C -2.572 172.033 174.700 -0.158 0.000 0.985 52 T CA -1.356 60.599 62.100 -0.242 0.000 0.955 52 T CB 1.012 69.580 68.868 -0.499 0.000 0.930 52 T HN 0.211 nan 8.240 nan 0.000 0.451 53 P HA 0.394 nan 4.420 nan 0.000 0.275 53 P C -1.069 176.212 177.300 -0.032 0.000 1.228 53 P CA -0.385 62.685 63.100 -0.050 0.000 0.786 53 P CB 1.011 32.676 31.700 -0.059 0.000 0.927 54 V N 2.633 122.494 119.914 -0.088 0.000 2.733 54 V HA 0.359 4.479 4.120 0.000 0.000 0.306 54 V C -0.034 175.932 176.094 -0.214 0.000 1.084 54 V CA -0.630 61.582 62.300 -0.147 0.000 0.905 54 V CB 2.142 33.758 31.823 -0.346 0.000 1.010 54 V HN 0.542 nan 8.190 nan 0.000 0.424 55 K N 4.865 125.169 120.400 -0.160 0.000 2.274 55 K HA 0.684 5.004 4.320 0.000 0.000 0.262 55 K C -1.270 175.226 176.600 -0.173 0.000 0.961 55 K CA -0.602 55.574 56.287 -0.184 0.000 0.833 55 K CB 1.321 33.742 32.500 -0.131 0.000 1.102 55 K HN 0.690 nan 8.250 nan 0.000 0.436 56 I N 3.652 124.055 120.570 -0.278 0.000 2.388 56 I HA 0.129 4.299 4.170 0.000 0.000 0.281 56 I C -0.535 175.388 176.117 -0.323 0.000 1.046 56 I CA -0.519 60.575 61.300 -0.344 0.000 1.187 56 I CB 1.652 39.306 38.000 -0.576 0.000 1.351 56 I HN 0.471 nan 8.210 nan 0.000 0.472 57 S N 7.136 122.731 115.700 -0.176 0.000 2.430 57 S HA 0.517 4.987 4.470 0.000 0.000 0.289 57 S C -0.018 174.540 174.600 -0.070 0.000 1.143 57 S CA -0.546 57.585 58.200 -0.115 0.000 1.067 57 S CB 0.649 63.822 63.200 -0.045 0.000 0.964 57 S HN 0.365 nan 8.310 nan 0.000 0.485 58 L N 2.335 123.517 121.223 -0.068 0.000 2.334 58 L HA 0.348 4.688 4.340 0.000 0.000 0.277 58 L C 0.503 177.441 176.870 0.112 0.000 1.075 58 L CA -0.813 54.043 54.840 0.027 0.000 0.804 58 L CB 0.565 42.647 42.059 0.038 0.000 1.174 58 L HN 0.434 nan 8.230 nan 0.000 0.438 59 D N 2.311 122.792 120.400 0.134 0.000 2.736 59 D HA -0.004 4.636 4.640 0.000 0.000 0.228 59 D C -0.156 176.245 176.300 0.168 0.000 1.077 59 D CA 0.205 54.284 54.000 0.130 0.000 1.096 59 D CB -0.559 40.299 40.800 0.097 0.000 1.138 59 D HN 0.149 nan 8.370 nan 0.000 0.461 60 F N 1.411 121.393 119.950 0.053 0.000 2.518 60 F HA 0.198 4.725 4.527 0.000 0.000 0.359 60 F C -1.195 174.642 175.800 0.062 0.000 1.118 60 F CA -1.556 56.484 58.000 0.068 0.000 1.287 60 F CB 1.032 40.063 39.000 0.052 0.000 1.132 60 F HN 0.095 nan 8.300 nan 0.000 0.587 61 P HA 0.030 nan 4.420 nan 0.000 0.257 61 P C 1.142 178.286 177.300 -0.259 0.000 1.241 61 P CA 0.753 63.262 63.100 -0.984 0.000 0.816 61 P CB 0.109 31.147 31.700 -1.104 0.000 1.150 62 S N -0.907 114.740 115.700 -0.088 0.000 2.447 62 S HA -0.100 4.370 4.470 0.000 0.000 0.233 62 S C 0.861 175.550 174.600 0.149 0.000 1.006 62 S CA 0.243 58.469 58.200 0.043 0.000 0.957 62 S CB -0.572 62.644 63.200 0.027 0.000 0.773 62 S HN 0.306 nan 8.310 nan 0.000 0.507 63 E N 0.266 120.556 120.200 0.149 0.000 2.151 63 E HA 0.512 4.862 4.350 0.000 0.000 0.275 63 E C -1.343 175.413 176.600 0.260 0.000 0.936 63 E CA -1.123 55.360 56.400 0.137 0.000 0.777 63 E CB 0.959 30.731 29.700 0.120 0.000 1.108 63 E HN 0.571 nan 8.360 nan 0.000 0.401 64 Y N 1.523 121.908 120.300 0.142 0.000 2.562 64 Y HA 0.506 5.056 4.550 0.000 0.000 0.345 64 Y C -0.764 175.242 175.900 0.176 0.000 1.045 64 Y CA -1.434 56.767 58.100 0.168 0.000 1.028 64 Y CB 0.599 39.150 38.460 0.153 0.000 1.297 64 Y HN 0.291 nan 8.280 nan 0.000 0.463 65 I N 3.531 124.288 120.570 0.311 0.000 2.533 65 I HA 0.066 4.236 4.170 0.000 0.000 0.284 65 I C 0.659 176.934 176.117 0.264 0.000 1.109 65 I CA 0.464 61.930 61.300 0.276 0.000 1.412 65 I CB 0.910 39.127 38.000 0.363 0.000 1.396 65 I HN 0.859 nan 8.210 nan 0.000 0.543 66 M N 4.039 123.742 119.600 0.172 0.000 2.571 66 M HA 0.200 4.681 4.480 0.000 0.000 0.259 66 M C 0.421 176.800 176.300 0.132 0.000 1.205 66 M CA 0.551 55.943 55.300 0.153 0.000 1.138 66 M CB 0.537 33.183 32.600 0.076 0.000 1.329 66 M HN 0.590 nan 8.290 nan 0.000 0.503 67 E N 0.409 120.685 120.200 0.125 0.000 2.352 67 E HA 0.471 4.821 4.350 0.000 0.000 0.280 67 E C -1.800 174.843 176.600 0.072 0.000 0.930 67 E CA -0.552 55.901 56.400 0.088 0.000 0.765 67 E CB 2.787 32.514 29.700 0.044 0.000 1.219 67 E HN -0.124 nan 8.360 nan 0.000 0.434 68 V N 3.075 123.019 119.914 0.050 0.000 2.540 68 V HA 0.613 4.733 4.120 0.000 0.000 0.302 68 V C -0.472 175.578 176.094 -0.073 0.000 1.035 68 V CA -0.382 61.897 62.300 -0.034 0.000 0.873 68 V CB 1.472 33.367 31.823 0.120 0.000 0.992 68 V HN 0.774 nan 8.190 nan 0.000 0.428 69 S N 2.641 118.190 115.700 -0.252 0.000 2.651 69 S HA 1.044 5.514 4.470 0.000 0.000 0.279 69 S C -0.289 173.872 174.600 -0.732 0.000 1.148 69 S CA -0.169 57.709 58.200 -0.536 0.000 0.837 69 S CB 2.445 65.412 63.200 -0.388 0.000 1.138 69 S HN 1.572 nan 8.310 nan 0.000 0.478 70 G N -0.465 107.598 108.800 -1.228 0.000 2.325 70 G HA2 0.494 4.454 3.960 0.000 0.000 0.295 70 G HA3 0.494 4.454 3.960 0.000 0.000 0.295 70 G C -2.609 171.881 174.900 -0.683 0.000 1.274 70 G CA -0.702 43.964 45.100 -0.723 0.000 0.857 70 G HN 0.655 nan 8.290 nan 0.000 0.499 71 Y N -0.043 120.266 120.300 0.016 0.000 2.512 71 Y HA 0.672 5.222 4.550 0.000 0.000 0.348 71 Y C 0.453 176.532 175.900 0.298 0.000 0.990 71 Y CA -0.262 57.931 58.100 0.156 0.000 1.033 71 Y CB 2.841 41.332 38.460 0.051 0.000 1.259 71 Y HN 0.725 nan 8.280 nan 0.000 0.461 72 T N -0.533 114.287 114.554 0.444 0.000 2.829 72 T HA 0.927 5.278 4.350 0.000 0.000 0.280 72 T C -0.072 174.753 174.700 0.208 0.000 0.999 72 T CA -0.554 61.721 62.100 0.291 0.000 0.983 72 T CB 1.801 70.803 68.868 0.223 0.000 0.968 72 T HN 0.946 nan 8.240 nan 0.000 0.446 73 G N 1.073 109.955 108.800 0.138 0.000 2.706 73 G HA2 0.485 4.445 3.960 0.000 0.000 0.307 73 G HA3 0.485 4.445 3.960 0.000 0.000 0.307 73 G C -1.686 173.245 174.900 0.051 0.000 1.307 73 G CA -1.059 44.091 45.100 0.084 0.000 0.790 73 G HN 0.856 nan 8.290 nan 0.000 0.503 74 N N -0.767 117.944 118.700 0.019 0.000 2.408 74 N HA 0.552 5.292 4.740 0.000 0.000 0.280 74 N C -1.338 174.147 175.510 -0.042 0.000 1.002 74 N CA -0.338 52.717 53.050 0.009 0.000 0.907 74 N CB 1.919 40.410 38.487 0.006 0.000 1.161 74 N HN 0.174 nan 8.380 nan 0.000 0.488 75 V N 2.510 122.393 119.914 -0.052 0.000 2.488 75 V HA 0.209 4.329 4.120 0.000 0.000 0.293 75 V C 0.447 176.559 176.094 0.029 0.000 1.027 75 V CA -0.587 61.615 62.300 -0.164 0.000 0.862 75 V CB 1.130 32.592 31.823 -0.602 0.000 1.008 75 V HN 0.884 nan 8.190 nan 0.000 0.428 76 S N 3.918 119.653 115.700 0.057 0.000 3.587 76 S HA -0.196 4.275 4.470 0.000 0.000 0.337 76 S C 1.473 176.088 174.600 0.024 0.000 1.119 76 S CA 1.444 59.732 58.200 0.146 0.000 0.976 76 S CB -1.173 62.257 63.200 0.384 0.000 0.922 76 S HN 2.688 nan 8.310 nan 0.000 0.503 77 G N -1.379 107.389 108.800 -0.055 0.000 2.199 77 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 77 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 77 G C -0.178 174.568 174.900 -0.257 0.000 0.982 77 G CA 0.433 45.413 45.100 -0.200 0.000 0.632 77 G HN 0.881 nan 8.290 nan 0.000 0.529 78 Y N -0.210 120.135 120.300 0.076 0.000 2.387 78 Y HA 0.592 5.142 4.550 0.000 0.000 0.336 78 Y C 0.663 176.608 175.900 0.076 0.000 1.067 78 Y CA -1.033 57.128 58.100 0.101 0.000 1.114 78 Y CB 1.996 40.566 38.460 0.183 0.000 1.208 78 Y HN 0.037 nan 8.280 nan 0.000 0.458 79 V N 5.213 125.272 119.914 0.241 0.000 2.432 79 V HA 0.476 4.596 4.120 0.000 0.000 0.271 79 V C -0.004 176.206 176.094 0.194 0.000 1.046 79 V CA -0.335 62.065 62.300 0.167 0.000 0.945 79 V CB 0.463 32.364 31.823 0.130 0.000 0.992 79 V HN 0.658 nan 8.190 nan 0.000 0.471 80 V N 3.371 123.379 119.914 0.156 0.000 3.165 80 V HA 0.651 4.771 4.120 0.000 0.000 0.309 80 V C -0.513 175.674 176.094 0.154 0.000 1.267 80 V CA -0.941 61.458 62.300 0.165 0.000 1.067 80 V CB 2.167 34.096 31.823 0.176 0.000 1.082 80 V HN 0.307 nan 8.190 nan 0.000 0.451 81 V N 2.328 122.340 119.914 0.163 0.000 2.356 81 V HA 0.385 4.505 4.120 0.000 0.000 0.258 81 V C 1.425 177.614 176.094 0.158 0.000 1.065 81 V CA -0.089 62.326 62.300 0.192 0.000 0.935 81 V CB -0.063 31.848 31.823 0.147 0.000 1.061 81 V HN 0.892 nan 8.190 nan 0.000 0.484 82 R N 2.135 122.735 120.500 0.168 0.000 2.161 82 R HA 0.124 4.464 4.340 0.000 0.000 0.213 82 R C 0.867 177.256 176.300 0.148 0.000 1.055 82 R CA 0.517 56.685 56.100 0.113 0.000 0.996 82 R CB 0.308 30.648 30.300 0.068 0.000 0.901 82 R HN 0.580 nan 8.270 nan 0.000 0.456 83 S N -0.194 115.628 115.700 0.203 0.000 2.564 83 S HA 0.584 5.054 4.470 0.000 0.000 0.274 83 S C -1.952 172.741 174.600 0.156 0.000 1.124 83 S CA -0.752 57.553 58.200 0.175 0.000 0.869 83 S CB 1.422 64.743 63.200 0.202 0.000 1.105 83 S HN -0.021 nan 8.310 nan 0.000 0.472 84 L N 2.323 123.620 121.223 0.123 0.000 2.455 84 L HA 0.729 5.069 4.340 0.000 0.000 0.264 84 L C -0.865 176.069 176.870 0.107 0.000 0.968 84 L CA 0.128 55.024 54.840 0.093 0.000 0.827 84 L CB 2.214 44.380 42.059 0.178 0.000 1.317 84 L HN 0.816 nan 8.230 nan 0.000 0.407 85 T N 3.458 117.977 114.554 -0.059 0.000 2.921 85 T HA 0.629 4.979 4.350 0.000 0.000 0.297 85 T C -1.259 173.387 174.700 -0.089 0.000 1.013 85 T CA -0.197 61.903 62.100 -0.000 0.000 0.990 85 T CB 0.826 69.643 68.868 -0.085 0.000 1.023 85 T HN 0.119 nan 8.240 nan 0.000 0.447 86 F N 2.536 122.595 119.950 0.182 0.000 2.427 86 F HA 0.522 5.049 4.527 0.000 0.000 0.348 86 F C 0.409 176.358 175.800 0.248 0.000 1.125 86 F CA -1.001 57.131 58.000 0.219 0.000 0.989 86 F CB 1.553 40.683 39.000 0.217 0.000 1.165 86 F HN 0.234 nan 8.300 nan 0.000 0.442 87 K N 3.087 123.647 120.400 0.266 0.000 2.293 87 K HA 0.505 4.825 4.320 0.000 0.000 0.267 87 K C -0.104 176.611 176.600 0.191 0.000 1.010 87 K CA -0.339 56.066 56.287 0.197 0.000 0.875 87 K CB 1.048 33.600 32.500 0.086 0.000 1.106 87 K HN 0.792 nan 8.250 nan 0.000 0.450 88 T N -0.169 114.505 114.554 0.201 0.000 2.893 88 T HA 0.171 4.521 4.350 0.000 0.000 0.279 88 T C 1.114 175.798 174.700 -0.026 0.000 0.991 88 T CA -0.710 61.450 62.100 0.100 0.000 0.950 88 T CB 0.746 69.720 68.868 0.177 0.000 1.223 88 T HN 0.660 nan 8.240 nan 0.000 0.585 89 N N -0.184 118.402 118.700 -0.189 0.000 2.521 89 N HA 0.003 4.743 4.740 0.000 0.000 0.188 89 N C 0.865 176.321 175.510 -0.090 0.000 1.146 89 N CA 0.288 53.219 53.050 -0.199 0.000 0.893 89 N CB -0.047 38.191 38.487 -0.415 0.000 0.975 89 N HN 0.655 nan 8.380 nan 0.000 0.451 90 K N -0.941 119.437 120.400 -0.037 0.000 2.474 90 K HA 0.241 4.561 4.320 0.000 0.000 0.202 90 K C 0.188 176.775 176.600 -0.022 0.000 1.248 90 K CA 0.079 56.360 56.287 -0.011 0.000 0.946 90 K CB 1.287 33.800 32.500 0.022 0.000 1.102 90 K HN 0.005 nan 8.250 nan 0.000 0.541 91 K N 0.206 120.598 120.400 -0.014 0.000 2.571 91 K HA 0.259 4.579 4.320 0.000 0.000 0.289 91 K C -1.646 174.871 176.600 -0.139 0.000 1.028 91 K CA -0.463 55.738 56.287 -0.144 0.000 0.895 91 K CB 2.373 34.682 32.500 -0.319 0.000 1.534 91 K HN -0.211 nan 8.250 nan 0.000 0.421 92 T N 1.814 116.221 114.554 -0.246 0.000 2.792 92 T HA 0.452 4.802 4.350 0.000 0.000 0.280 92 T C -1.504 173.057 174.700 -0.232 0.000 0.990 92 T CA -0.340 61.693 62.100 -0.112 0.000 0.960 92 T CB 0.201 69.022 68.868 -0.078 0.000 0.939 92 T HN 0.272 nan 8.240 nan 0.000 0.439 93 Y N 1.975 122.322 120.300 0.079 0.000 2.356 93 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 93 Y C 0.955 176.802 175.900 -0.088 0.000 0.958 93 Y CA -0.227 57.939 58.100 0.110 0.000 1.196 93 Y CB 1.392 40.014 38.460 0.271 0.000 1.137 93 Y HN 1.082 nan 8.280 nan 0.000 0.485 94 G N 3.445 111.956 108.800 -0.482 0.000 2.362 94 G HA2 -0.037 3.923 3.960 0.000 0.000 0.517 94 G HA3 -0.037 3.923 3.960 0.000 0.000 0.517 94 G C -3.033 171.571 174.900 -0.494 0.000 1.256 94 G CA -1.373 43.091 45.100 -1.060 0.000 1.027 94 G HN 0.467 nan 8.290 nan 0.000 0.491 95 P HA 0.513 nan 4.420 nan 0.000 0.272 95 P C -1.467 175.498 177.300 -0.558 0.000 1.223 95 P CA 0.125 63.007 63.100 -0.364 0.000 0.784 95 P CB 0.481 32.097 31.700 -0.139 0.000 0.923 96 Y N 0.138 120.335 120.300 -0.171 0.000 2.376 96 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 96 Y C 1.243 176.925 175.900 -0.362 0.000 0.965 96 Y CA 0.533 58.332 58.100 -0.503 0.000 1.078 96 Y CB 1.805 39.987 38.460 -0.463 0.000 1.193 96 Y HN 0.942 nan 8.280 nan 0.000 0.452 97 G N 0.474 109.107 108.800 -0.277 0.000 2.451 97 G HA2 -0.083 3.877 3.960 0.000 0.000 0.208 97 G HA3 -0.083 3.877 3.960 0.000 0.000 0.208 97 G C -1.792 173.165 174.900 0.094 0.000 1.248 97 G CA -0.765 44.416 45.100 0.134 0.000 0.989 97 G HN 0.583 nan 8.290 nan 0.000 0.559 98 V N 1.511 121.472 119.914 0.078 0.000 2.350 98 V HA 0.534 4.654 4.120 0.000 0.000 0.276 98 V C 1.120 177.160 176.094 -0.089 0.000 1.028 98 V CA 0.437 62.736 62.300 -0.002 0.000 0.860 98 V CB 1.116 32.931 31.823 -0.013 0.000 0.990 98 V HN 1.434 nan 8.190 nan 0.000 0.453 99 T N 0.888 115.332 114.554 -0.184 0.000 4.313 99 T HA 0.349 4.699 4.350 0.000 0.000 0.272 99 T C 0.105 174.291 174.700 -0.855 0.000 1.298 99 T CA -0.189 61.613 62.100 -0.497 0.000 1.124 99 T CB -0.002 68.693 68.868 -0.289 0.000 1.352 99 T HN 0.505 nan 8.240 nan 0.000 1.013 100 S N 0.801 116.089 115.700 -0.686 0.000 2.546 100 S HA 0.810 5.281 4.470 0.000 0.000 0.272 100 S C 0.168 174.636 174.600 -0.220 0.000 1.140 100 S CA 0.401 58.328 58.200 -0.455 0.000 0.920 100 S CB 1.153 64.221 63.200 -0.219 0.000 1.083 100 S HN 1.439 nan 8.310 nan 0.000 0.476 101 G N 2.174 110.930 108.800 -0.072 0.000 2.295 101 G HA2 0.050 4.011 3.960 0.000 0.000 0.195 101 G HA3 0.050 4.011 3.960 0.000 0.000 0.195 101 G C -0.657 174.399 174.900 0.261 0.000 1.269 101 G CA -0.100 45.064 45.100 0.107 0.000 1.170 101 G HN 1.387 nan 8.290 nan 0.000 0.511 102 T N 1.555 116.281 114.554 0.287 0.000 2.795 102 T HA 0.719 5.069 4.350 0.000 0.000 0.282 102 T C -2.540 172.314 174.700 0.257 0.000 0.980 102 T CA -1.183 61.067 62.100 0.250 0.000 1.012 102 T CB 2.381 71.341 68.868 0.153 0.000 0.936 102 T HN 0.600 nan 8.240 nan 0.000 0.457 103 P HA 0.516 nan 4.420 nan 0.000 0.281 103 P C -1.093 176.150 177.300 -0.095 0.000 1.249 103 P CA -0.588 62.279 63.100 -0.389 0.000 0.810 103 P CB 0.655 32.016 31.700 -0.565 0.000 1.008 104 F N -0.637 119.177 119.950 -0.227 0.000 2.631 104 F HA 0.635 5.162 4.527 0.000 0.000 0.308 104 F C -1.464 174.270 175.800 -0.109 0.000 1.097 104 F CA -0.979 56.954 58.000 -0.112 0.000 0.952 104 F CB 1.800 40.773 39.000 -0.045 0.000 1.307 104 F HN 0.487 nan 8.300 nan 0.000 0.450 105 N N 2.273 120.979 118.700 0.010 0.000 2.405 105 N HA 0.579 5.319 4.740 0.000 0.000 0.274 105 N C -2.576 172.982 175.510 0.081 0.000 1.170 105 N CA -0.931 52.084 53.050 -0.058 0.000 0.848 105 N CB 2.703 41.107 38.487 -0.138 0.000 1.629 105 N HN 0.894 nan 8.380 nan 0.000 0.481 106 L N 1.583 122.859 121.223 0.088 0.000 2.401 106 L HA 0.598 4.938 4.340 0.000 0.000 0.263 106 L C -2.952 173.959 176.870 0.067 0.000 1.004 106 L CA -1.457 53.436 54.840 0.088 0.000 0.881 106 L CB 1.344 43.474 42.059 0.120 0.000 1.219 106 L HN 0.490 nan 8.230 nan 0.000 0.441 107 P HA 0.475 nan 4.420 nan 0.000 0.288 107 P C -1.013 176.323 177.300 0.060 0.000 1.267 107 P CA -0.132 62.998 63.100 0.048 0.000 0.815 107 P CB 1.258 32.976 31.700 0.029 0.000 0.989 108 I N 2.322 122.939 120.570 0.078 0.000 2.410 108 I HA 0.246 4.416 4.170 0.000 0.000 0.286 108 I C 1.173 177.341 176.117 0.085 0.000 1.009 108 I CA -0.327 61.023 61.300 0.083 0.000 1.111 108 I CB 1.895 39.961 38.000 0.110 0.000 1.262 108 I HN 0.336 nan 8.210 nan 0.000 0.443 109 E N 3.526 123.764 120.200 0.063 0.000 2.076 109 E HA -0.003 4.347 4.350 0.000 0.000 0.190 109 E C 0.509 177.147 176.600 0.063 0.000 0.979 109 E CA 0.727 57.162 56.400 0.059 0.000 0.807 109 E CB 0.322 30.046 29.700 0.041 0.000 0.761 109 E HN 0.514 nan 8.360 nan 0.000 0.454 110 N N -0.416 118.316 118.700 0.053 0.000 2.478 110 N HA 0.311 5.051 4.740 0.000 0.000 0.291 110 N C -0.960 174.572 175.510 0.037 0.000 1.090 110 N CA 0.370 53.444 53.050 0.040 0.000 0.911 110 N CB 1.886 40.389 38.487 0.026 0.000 1.546 110 N HN 0.193 nan 8.380 nan 0.000 0.500 111 G N 1.545 110.364 108.800 0.031 0.000 2.347 111 G HA2 0.143 4.103 3.960 0.000 0.000 0.477 111 G HA3 0.143 4.103 3.960 0.000 0.000 0.477 111 G C -2.106 172.824 174.900 0.050 0.000 1.349 111 G CA -0.887 44.233 45.100 0.032 0.000 1.000 111 G HN 0.464 nan 8.290 nan 0.000 0.605 112 L N -0.338 120.920 121.223 0.059 0.000 2.393 112 L HA 0.634 4.974 4.340 0.000 0.000 0.260 112 L C 0.101 177.038 176.870 0.111 0.000 1.002 112 L CA -1.072 53.824 54.840 0.094 0.000 0.818 112 L CB 2.393 44.498 42.059 0.076 0.000 1.369 112 L HN 0.544 nan 8.230 nan 0.000 0.412 113 I N 2.422 123.077 120.570 0.142 0.000 2.352 113 I HA 0.096 4.267 4.170 0.000 0.000 0.290 113 I C 0.777 176.971 176.117 0.127 0.000 1.036 113 I CA -0.184 61.177 61.300 0.102 0.000 1.336 113 I CB 1.316 39.381 38.000 0.108 0.000 1.407 113 I HN 0.449 nan 8.210 nan 0.000 0.497 114 V N 2.445 122.431 119.914 0.121 0.000 3.253 114 V HA 0.681 4.801 4.120 0.000 0.000 0.320 114 V C 0.350 176.554 176.094 0.183 0.000 1.442 114 V CA -0.024 62.381 62.300 0.175 0.000 1.097 114 V CB 0.023 31.917 31.823 0.118 0.000 1.008 114 V HN 0.840 nan 8.190 nan 0.000 0.463 115 G N -0.307 108.573 108.800 0.134 0.000 2.411 115 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 115 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 115 G C -1.931 173.081 174.900 0.185 0.000 1.542 115 G CA -0.572 44.632 45.100 0.173 0.000 0.814 115 G HN 0.067 nan 8.290 nan 0.000 0.557 116 F N 0.332 120.694 119.950 0.687 0.000 2.588 116 F HA 0.799 5.326 4.527 0.000 0.000 0.314 116 F C 0.313 176.446 175.800 0.555 0.000 1.069 116 F CA -0.652 57.762 58.000 0.689 0.000 0.931 116 F CB 3.055 42.578 39.000 0.871 0.000 1.260 116 F HN 0.684 nan 8.300 nan 0.000 0.465 117 K N 0.836 121.500 120.400 0.439 0.000 2.551 117 K HA 0.944 5.265 4.320 0.000 0.000 0.269 117 K C -0.933 175.338 176.600 -0.548 0.000 0.949 117 K CA -0.995 55.174 56.287 -0.197 0.000 0.849 117 K CB 2.572 35.085 32.500 0.022 0.000 1.411 117 K HN 0.861 nan 8.250 nan 0.000 0.432 118 G N 0.094 108.083 108.800 -1.351 0.000 2.393 118 G HA2 0.422 4.382 3.960 0.000 0.000 0.264 118 G HA3 0.422 4.382 3.960 0.000 0.000 0.264 118 G C -1.670 172.706 174.900 -0.874 0.000 1.221 118 G CA -0.205 44.418 45.100 -0.795 0.000 0.912 118 G HN 0.727 nan 8.290 nan 0.000 0.483 119 S N -0.998 114.279 115.700 -0.705 0.000 2.533 119 S HA 0.745 5.215 4.470 0.000 0.000 0.271 119 S C -1.591 172.879 174.600 -0.217 0.000 1.143 119 S CA -0.634 57.296 58.200 -0.451 0.000 0.891 119 S CB 1.159 63.858 63.200 -0.836 0.000 1.105 119 S HN 0.737 nan 8.310 nan 0.000 0.468 120 I N 3.812 124.309 120.570 -0.121 0.000 2.512 120 I HA 0.507 4.677 4.170 0.000 0.000 0.287 120 I C 0.796 176.597 176.117 -0.525 0.000 1.069 120 I CA -0.706 60.455 61.300 -0.231 0.000 1.056 120 I CB 1.973 39.863 38.000 -0.183 0.000 1.229 120 I HN 0.797 nan 8.210 nan 0.000 0.429 121 G N 3.376 111.804 108.800 -0.620 0.000 3.157 121 G HA2 0.067 4.027 3.960 0.000 0.000 0.206 121 G HA3 0.067 4.027 3.960 0.000 0.000 0.206 121 G C 0.352 174.674 174.900 -0.963 0.000 1.903 121 G CA 0.401 44.829 45.100 -1.121 0.000 0.771 121 G HN 0.433 nan 8.290 nan 0.000 0.750 122 Y N -0.503 119.318 120.300 -0.797 0.000 2.395 122 Y HA 0.237 4.787 4.550 0.000 0.000 0.293 122 Y C 0.688 175.960 175.900 -1.046 0.000 1.123 122 Y CA -0.347 57.203 58.100 -0.917 0.000 1.227 122 Y CB 0.228 37.863 38.460 -1.375 0.000 1.012 122 Y HN 0.170 nan 8.280 nan 0.000 0.552 123 W N -1.789 119.513 121.300 0.003 0.000 3.038 123 W HA 0.347 5.007 4.660 0.000 0.000 0.347 123 W C -1.120 175.323 176.519 -0.127 0.000 1.219 123 W CA -1.731 55.595 57.345 -0.032 0.000 1.142 123 W CB 0.612 30.119 29.460 0.078 0.000 1.484 123 W HN -0.491 nan 8.180 nan 0.000 0.586 124 L N 2.998 124.304 121.223 0.138 0.000 2.485 124 L HA 0.094 4.434 4.340 0.000 0.000 0.279 124 L C 1.070 177.970 176.870 0.050 0.000 1.124 124 L CA 0.868 55.713 54.840 0.009 0.000 0.888 124 L CB -0.288 41.741 42.059 -0.049 0.000 1.217 124 L HN 0.239 nan 8.230 nan 0.000 0.464 125 D N 4.463 124.839 120.400 -0.041 0.000 2.097 125 D HA -0.105 4.536 4.640 0.000 0.000 0.197 125 D C -0.242 176.133 176.300 0.125 0.000 0.984 125 D CA 1.978 55.990 54.000 0.020 0.000 0.826 125 D CB 0.018 40.775 40.800 -0.072 0.000 0.973 125 D HN 0.618 nan 8.370 nan 0.000 0.460 126 Y N -1.471 118.890 120.300 0.102 0.000 2.741 126 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 126 Y C -1.548 174.467 175.900 0.191 0.000 1.226 126 Y CA -2.131 56.038 58.100 0.114 0.000 1.072 126 Y CB 0.527 38.989 38.460 0.004 0.000 1.331 126 Y HN -0.116 nan 8.280 nan 0.000 0.453 127 F N -1.064 118.976 119.950 0.149 0.000 2.693 127 F HA 0.911 5.438 4.527 0.000 0.000 0.309 127 F C -1.531 174.305 175.800 0.059 0.000 1.129 127 F CA -1.330 56.705 58.000 0.059 0.000 0.948 127 F CB 1.568 40.554 39.000 -0.024 0.000 1.315 127 F HN 0.610 nan 8.300 nan 0.000 0.447 128 S N 1.807 117.429 115.700 -0.130 0.000 2.667 128 S HA 0.859 5.329 4.470 0.000 0.000 0.292 128 S C -1.131 173.441 174.600 -0.045 0.000 1.126 128 S CA -0.943 57.098 58.200 -0.265 0.000 0.881 128 S CB 2.027 65.096 63.200 -0.219 0.000 1.132 128 S HN 0.691 nan 8.310 nan 0.000 0.492 129 M N 1.657 121.180 119.600 -0.128 0.000 2.457 129 M HA 0.460 4.940 4.480 0.000 0.000 0.300 129 M C -1.833 174.411 176.300 -0.093 0.000 1.141 129 M CA -0.514 54.752 55.300 -0.057 0.000 0.901 129 M CB 1.748 34.318 32.600 -0.050 0.000 1.687 129 M HN 0.582 nan 8.290 nan 0.000 0.449 130 Y N 2.797 123.035 120.300 -0.102 0.000 2.316 130 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 130 Y C -0.301 175.570 175.900 -0.050 0.000 1.083 130 Y CA -0.202 57.861 58.100 -0.061 0.000 1.206 130 Y CB 0.673 39.109 38.460 -0.039 0.000 1.195 130 Y HN 0.457 nan 8.280 nan 0.000 0.497 131 L N 2.693 123.969 121.223 0.089 0.000 2.346 131 L HA 0.724 5.064 4.340 0.000 0.000 0.274 131 L C -0.098 176.808 176.870 0.060 0.000 1.007 131 L CA -0.614 54.262 54.840 0.061 0.000 0.818 131 L CB 2.058 44.131 42.059 0.024 0.000 1.284 131 L HN 0.614 nan 8.230 nan 0.000 0.424 132 S N 1.455 117.188 115.700 0.055 0.000 2.625 132 S HA 0.709 5.179 4.470 0.000 0.000 0.271 132 S C -1.033 173.585 174.600 0.030 0.000 1.161 132 S CA -0.573 57.651 58.200 0.040 0.000 0.820 132 S CB 1.408 64.634 63.200 0.044 0.000 1.137 132 S HN 0.457 nan 8.310 nan 0.000 0.470 133 L N 0.000 121.234 121.223 0.018 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.844 54.840 0.007 0.000 0.813 133 L CB 0.000 42.061 42.059 0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502