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 1ku8_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 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.996 174.900 0.161 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 K N 0.437 120.926 120.400 0.147 0.000 2.265 2 K HA 0.750 5.084 4.320 0.023 0.000 0.267 2 K C 0.353 177.041 176.600 0.146 0.000 0.994 2 K CA 0.130 56.547 56.287 0.215 0.000 0.860 2 K CB 0.996 33.685 32.500 0.315 0.000 1.099 2 K HN 0.955 nan 8.250 nan 0.000 0.448 3 A N 4.141 127.037 122.820 0.126 0.000 2.407 3 A HA 0.523 4.857 4.320 0.023 0.000 0.248 3 A C -0.589 177.089 177.584 0.157 0.000 1.082 3 A CA -0.179 51.904 52.037 0.077 0.000 0.785 3 A CB -0.330 18.720 19.000 0.084 0.000 1.020 3 A HN 0.755 nan 8.150 nan 0.000 0.489 4 F N -0.611 119.323 119.950 -0.027 0.000 2.626 4 F HA 0.788 5.328 4.527 0.023 0.000 0.311 4 F C -1.069 174.740 175.800 0.016 0.000 1.088 4 F CA -1.297 56.665 58.000 -0.064 0.000 0.949 4 F CB 1.993 40.733 39.000 -0.432 0.000 1.322 4 F HN 0.387 nan 8.300 nan 0.000 0.461 5 D N 1.610 122.161 120.400 0.252 0.000 2.365 5 D HA 0.196 4.850 4.640 0.023 0.000 0.235 5 D C -0.466 176.055 176.300 0.368 0.000 1.368 5 D CA -0.211 53.935 54.000 0.243 0.000 1.001 5 D CB 1.165 42.066 40.800 0.168 0.000 1.364 5 D HN 0.605 nan 8.370 nan 0.000 0.577 6 D N 2.003 122.705 120.400 0.504 0.000 2.224 6 D HA 0.176 4.830 4.640 0.023 0.000 0.205 6 D C 1.393 177.828 176.300 0.225 0.000 0.965 6 D CA 1.571 55.868 54.000 0.495 0.000 0.852 6 D CB 0.108 41.327 40.800 0.699 0.000 0.947 6 D HN 0.758 nan 8.370 nan 0.000 0.494 7 G N 0.064 108.821 108.800 -0.071 0.000 2.587 7 G HA2 0.121 4.095 3.960 0.023 0.000 0.212 7 G HA3 0.121 4.095 3.960 0.023 0.000 0.212 7 G C -0.601 173.657 174.900 -1.070 0.000 1.327 7 G CA -0.284 44.473 45.100 -0.573 0.000 0.898 7 G HN 0.540 nan 8.290 nan 0.000 0.551 8 A N -0.845 121.304 122.820 -1.118 0.000 2.340 8 A HA 0.978 5.312 4.320 0.023 0.000 0.331 8 A C -0.537 176.400 177.584 -1.078 0.000 1.140 8 A CA -0.207 51.303 52.037 -0.878 0.000 0.801 8 A CB 1.025 19.718 19.000 -0.512 0.000 1.234 8 A HN 1.297 nan 8.150 nan 0.000 0.469 9 F N -0.755 118.954 119.950 -0.401 0.000 3.043 9 F HA 0.502 5.041 4.527 0.021 0.000 0.357 9 F C 1.729 177.460 175.800 -0.115 0.000 1.302 9 F CA 0.329 58.149 58.000 -0.300 0.000 1.069 9 F CB 1.021 39.779 39.000 -0.404 0.000 1.539 9 F HN 0.496 nan 8.300 nan 0.000 0.505 10 T N -1.989 112.675 114.554 0.184 0.000 3.069 10 T HA 0.637 5.001 4.350 0.023 0.000 0.252 10 T C 0.295 175.129 174.700 0.225 0.000 1.053 10 T CA 0.259 62.450 62.100 0.153 0.000 0.964 10 T CB -0.206 68.740 68.868 0.131 0.000 1.005 10 T HN 1.018 nan 8.240 nan 0.000 0.532 11 G N 0.589 109.543 108.800 0.257 0.000 2.327 11 G HA2 0.453 4.427 3.960 0.023 0.000 0.291 11 G HA3 0.453 4.427 3.960 0.023 0.000 0.291 11 G C -2.193 172.858 174.900 0.252 0.000 1.290 11 G CA -1.084 44.197 45.100 0.303 0.000 0.857 11 G HN 0.311 nan 8.290 nan 0.000 0.520 12 I N 0.459 121.162 120.570 0.222 0.000 2.436 12 I HA 0.453 4.637 4.170 0.023 0.000 0.289 12 I C 1.022 177.116 176.117 -0.038 0.000 1.010 12 I CA -0.763 60.588 61.300 0.085 0.000 1.098 12 I CB 2.394 40.488 38.000 0.156 0.000 1.266 12 I HN 0.606 nan 8.210 nan 0.000 0.434 13 R N 2.806 123.178 120.500 -0.213 0.000 2.167 13 R HA 0.249 4.603 4.340 0.023 0.000 0.201 13 R C 0.159 176.351 176.300 -0.180 0.000 1.024 13 R CA 0.339 56.313 56.100 -0.209 0.000 1.053 13 R CB 0.807 30.921 30.300 -0.310 0.000 0.987 13 R HN 0.616 nan 8.270 nan 0.000 0.493 14 E N 0.345 120.385 120.200 -0.267 0.000 2.378 14 E HA 0.308 4.672 4.350 0.023 0.000 0.283 14 E C -1.602 174.742 176.600 -0.426 0.000 0.979 14 E CA -0.466 55.750 56.400 -0.307 0.000 0.795 14 E CB 1.748 31.289 29.700 -0.264 0.000 1.221 14 E HN -0.049 nan 8.360 nan 0.000 0.428 15 I N 3.142 123.427 120.570 -0.475 0.000 2.465 15 I HA 0.387 4.571 4.170 0.023 0.000 0.291 15 I C -0.729 175.066 176.117 -0.537 0.000 1.014 15 I CA -0.932 59.994 61.300 -0.624 0.000 1.093 15 I CB 1.780 39.331 38.000 -0.749 0.000 1.267 15 I HN 0.346 nan 8.210 nan 0.000 0.431 16 N N 7.686 126.040 118.700 -0.576 0.000 2.524 16 N HA 0.529 5.283 4.740 0.023 0.000 0.261 16 N C -1.175 174.066 175.510 -0.448 0.000 0.998 16 N CA -0.439 52.354 53.050 -0.429 0.000 0.915 16 N CB 2.264 40.534 38.487 -0.362 0.000 1.187 16 N HN 0.383 nan 8.380 nan 0.000 0.507 17 L N -0.407 120.622 121.223 -0.324 0.000 2.283 17 L HA 0.870 5.224 4.340 0.023 0.000 0.259 17 L C 0.134 176.938 176.870 -0.110 0.000 1.027 17 L CA -0.865 53.861 54.840 -0.191 0.000 0.828 17 L CB 1.611 43.653 42.059 -0.029 0.000 1.380 17 L HN 0.351 nan 8.230 nan 0.000 0.425 18 S N -0.626 115.035 115.700 -0.065 0.000 2.599 18 S HA 0.926 5.410 4.470 0.023 0.000 0.287 18 S C -1.079 173.572 174.600 0.085 0.000 1.105 18 S CA -0.390 57.794 58.200 -0.028 0.000 0.899 18 S CB 1.631 64.780 63.200 -0.086 0.000 1.100 18 S HN 1.363 nan 8.310 nan 0.000 0.482 19 Y N -0.763 119.628 120.300 0.151 0.000 2.725 19 Y HA 0.726 5.291 4.550 0.025 0.000 0.333 19 Y C -1.563 174.615 175.900 0.463 0.000 1.242 19 Y CA -1.089 57.187 58.100 0.294 0.000 1.059 19 Y CB 0.967 39.554 38.460 0.211 0.000 1.306 19 Y HN 0.773 nan 8.280 nan 0.000 0.454 20 N N 0.889 119.876 118.700 0.480 0.000 2.371 20 N HA 0.258 5.012 4.740 0.023 0.000 0.291 20 N C -0.605 175.115 175.510 0.350 0.000 1.053 20 N CA -0.632 52.569 53.050 0.251 0.000 0.870 20 N CB 2.319 40.936 38.487 0.216 0.000 1.503 20 N HN 0.893 nan 8.380 nan 0.000 0.485 21 K N 1.589 122.162 120.400 0.288 0.000 2.360 21 K HA -0.083 4.251 4.320 0.023 0.000 0.201 21 K C 0.518 177.191 176.600 0.121 0.000 1.046 21 K CA 1.264 57.700 56.287 0.249 0.000 0.945 21 K CB 0.379 32.998 32.500 0.197 0.000 0.750 21 K HN 0.608 nan 8.250 nan 0.000 0.464 22 E N -0.283 119.969 120.200 0.087 0.000 2.431 22 E HA -0.024 4.340 4.350 0.023 0.000 0.200 22 E C 1.320 177.911 176.600 -0.015 0.000 0.995 22 E CA 0.897 57.315 56.400 0.031 0.000 0.915 22 E CB 0.652 30.369 29.700 0.028 0.000 0.930 22 E HN 0.379 nan 8.360 nan 0.000 0.496 23 T N -1.753 112.793 114.554 -0.013 0.000 3.257 23 T HA 0.693 5.057 4.350 0.023 0.000 0.176 23 T C 0.603 175.154 174.700 -0.249 0.000 0.892 23 T CA 0.205 62.180 62.100 -0.208 0.000 1.147 23 T CB 0.388 69.102 68.868 -0.256 0.000 1.840 23 T HN 0.080 nan 8.240 nan 0.000 0.375 24 A N -0.198 122.526 122.820 -0.161 0.000 2.573 24 A HA 0.626 4.960 4.320 0.023 0.000 0.310 24 A C -1.482 176.265 177.584 0.272 0.000 1.142 24 A CA -0.885 51.141 52.037 -0.019 0.000 0.620 24 A CB 0.052 18.921 19.000 -0.219 0.000 1.382 24 A HN 0.486 nan 8.150 nan 0.000 0.545 25 I N 1.311 122.028 120.570 0.245 0.000 2.634 25 I HA 0.356 4.540 4.170 0.023 0.000 0.284 25 I C 1.273 177.470 176.117 0.134 0.000 1.124 25 I CA 1.222 62.655 61.300 0.222 0.000 1.417 25 I CB 0.368 38.459 38.000 0.151 0.000 1.396 25 I HN 0.892 nan 8.210 nan 0.000 0.571 26 G N 5.643 114.290 108.800 -0.255 0.000 2.583 26 G HA2 0.102 4.076 3.960 0.023 0.000 0.214 26 G HA3 0.102 4.076 3.960 0.023 0.000 0.214 26 G C -0.058 174.576 174.900 -0.444 0.000 2.072 26 G CA -0.149 44.461 45.100 -0.817 0.000 0.745 26 G HN 0.563 nan 8.290 nan 0.000 0.762 27 D N -0.002 120.126 120.400 -0.453 0.000 2.339 27 D HA 0.441 5.095 4.640 0.023 0.000 0.245 27 D C -1.448 174.810 176.300 -0.069 0.000 1.115 27 D CA 0.387 54.256 54.000 -0.219 0.000 0.917 27 D CB 2.183 42.856 40.800 -0.213 0.000 1.192 27 D HN 0.017 nan 8.370 nan 0.000 0.428 28 F N 0.942 120.741 119.950 -0.252 0.000 2.588 28 F HA 0.204 4.744 4.527 0.022 0.000 0.318 28 F C -1.102 174.520 175.800 -0.296 0.000 1.155 28 F CA -0.498 57.343 58.000 -0.264 0.000 0.967 28 F CB 1.705 40.562 39.000 -0.238 0.000 1.236 28 F HN 0.052 nan 8.300 nan 0.000 0.455 29 Q N 5.143 124.402 119.800 -0.903 0.000 2.340 29 Q HA 0.644 4.998 4.340 0.023 0.000 0.276 29 Q C -2.252 173.239 176.000 -0.849 0.000 1.048 29 Q CA -0.634 54.750 55.803 -0.698 0.000 0.832 29 Q CB 2.881 31.319 28.738 -0.501 0.000 1.373 29 Q HN 0.564 nan 8.270 nan 0.000 0.409 30 V N 2.279 121.781 119.914 -0.686 0.000 2.656 30 V HA 0.497 4.631 4.120 0.023 0.000 0.307 30 V C -0.340 175.312 176.094 -0.736 0.000 1.051 30 V CA -0.815 60.992 62.300 -0.821 0.000 0.893 30 V CB 2.065 33.237 31.823 -1.085 0.000 0.999 30 V HN 0.585 nan 8.190 nan 0.000 0.426 31 V N 5.122 124.663 119.914 -0.622 0.000 2.318 31 V HA 0.394 4.528 4.120 0.023 0.000 0.271 31 V C -0.554 175.268 176.094 -0.452 0.000 1.030 31 V CA -0.442 61.597 62.300 -0.435 0.000 0.844 31 V CB 0.267 31.897 31.823 -0.322 0.000 1.015 31 V HN 0.715 nan 8.190 nan 0.000 0.460 32 Y N 2.155 122.300 120.300 -0.259 0.000 2.334 32 Y HA 0.415 4.978 4.550 0.021 0.000 0.325 32 Y C 0.557 176.318 175.900 -0.233 0.000 1.308 32 Y CA -0.504 57.438 58.100 -0.263 0.000 1.389 32 Y CB 0.852 38.995 38.460 -0.528 0.000 1.328 32 Y HN 0.601 nan 8.280 nan 0.000 0.532 33 D N 0.815 121.185 120.400 -0.050 0.000 2.177 33 D HA 0.398 5.052 4.640 0.023 0.000 0.247 33 D C -1.765 174.574 176.300 0.066 0.000 1.063 33 D CA -0.432 53.453 54.000 -0.192 0.000 0.867 33 D CB 1.085 41.555 40.800 -0.549 0.000 1.168 33 D HN 0.329 nan 8.370 nan 0.000 0.445 34 L N 3.735 125.015 121.223 0.095 0.000 2.427 34 L HA 0.442 4.797 4.340 0.023 0.000 0.264 34 L C -0.649 176.282 176.870 0.101 0.000 0.989 34 L CA -0.243 54.684 54.840 0.145 0.000 0.865 34 L CB 0.158 42.336 42.059 0.198 0.000 1.209 34 L HN 0.743 nan 8.230 nan 0.000 0.430 35 N N 3.823 122.580 118.700 0.095 0.000 2.725 35 N HA -0.190 4.564 4.740 0.023 0.000 0.249 35 N C 0.891 176.461 175.510 0.100 0.000 1.103 35 N CA 0.903 54.005 53.050 0.086 0.000 0.707 35 N CB -1.071 37.451 38.487 0.059 0.000 1.043 35 N HN 1.245 nan 8.380 nan 0.000 0.553 36 G N -2.403 106.476 108.800 0.131 0.000 2.175 36 G HA2 -0.268 3.706 3.960 0.023 0.000 0.244 36 G HA3 -0.268 3.706 3.960 0.023 0.000 0.244 36 G C -0.046 174.914 174.900 0.101 0.000 0.982 36 G CA 0.294 45.486 45.100 0.154 0.000 0.641 36 G HN 0.480 nan 8.290 nan 0.000 0.527 37 S N 0.928 116.665 115.700 0.062 0.000 2.568 37 S HA 0.726 5.210 4.470 0.023 0.000 0.293 37 S C -2.785 171.822 174.600 0.011 0.000 1.089 37 S CA -1.114 57.109 58.200 0.038 0.000 0.945 37 S CB 2.822 66.054 63.200 0.053 0.000 1.077 37 S HN 0.099 nan 8.310 nan 0.000 0.485 38 P HA 0.232 nan 4.420 nan 0.000 0.271 38 P C -1.493 175.823 177.300 0.026 0.000 1.218 38 P CA -0.037 63.034 63.100 -0.049 0.000 0.780 38 P CB 0.200 31.849 31.700 -0.084 0.000 0.901 39 Y N 2.581 122.825 120.300 -0.093 0.000 2.329 39 Y HA 0.391 4.955 4.550 0.024 0.000 0.328 39 Y C -1.064 174.762 175.900 -0.123 0.000 0.992 39 Y CA -1.007 57.053 58.100 -0.068 0.000 1.151 39 Y CB 1.224 39.671 38.460 -0.022 0.000 1.150 39 Y HN 0.009 nan 8.280 nan 0.000 0.450 40 V N 7.002 126.531 119.914 -0.642 0.000 2.387 40 V HA 0.344 4.478 4.120 0.023 0.000 0.260 40 V C 0.987 176.791 176.094 -0.483 0.000 1.054 40 V CA 0.140 62.155 62.300 -0.474 0.000 0.967 40 V CB 0.212 31.809 31.823 -0.377 0.000 1.036 40 V HN 0.981 nan 8.190 nan 0.000 0.481 41 G N 3.463 112.125 108.800 -0.229 0.000 2.569 41 G HA2 0.329 4.303 3.960 0.023 0.000 0.249 41 G HA3 0.329 4.303 3.960 0.023 0.000 0.249 41 G C -0.123 174.684 174.900 -0.154 0.000 1.216 41 G CA -0.249 44.832 45.100 -0.031 0.000 0.845 41 G HN 0.651 nan 8.290 nan 0.000 0.568 42 Q N -0.173 119.575 119.800 -0.087 0.000 2.361 42 Q HA 0.044 4.398 4.340 0.023 0.000 0.276 42 Q C 0.154 175.804 176.000 -0.584 0.000 1.022 42 Q CA -0.058 55.594 55.803 -0.251 0.000 0.898 42 Q CB 0.544 29.209 28.738 -0.122 0.000 1.246 42 Q HN 0.563 nan 8.270 nan 0.000 0.410 43 N N 2.510 120.915 118.700 -0.492 0.000 2.414 43 N HA 0.072 4.826 4.740 0.023 0.000 0.256 43 N C -1.411 173.759 175.510 -0.566 0.000 1.029 43 N CA -0.106 52.641 53.050 -0.505 0.000 0.948 43 N CB 0.368 38.674 38.487 -0.302 0.000 1.102 43 N HN 0.449 nan 8.380 nan 0.000 0.496 44 H N 3.264 122.175 119.070 -0.265 0.000 2.761 44 H HA 0.247 4.817 4.556 0.023 0.000 0.284 44 H C -0.125 175.082 175.328 -0.202 0.000 1.105 44 H CA -0.107 55.768 56.048 -0.288 0.000 1.352 44 H CB 0.492 29.855 29.762 -0.666 0.000 1.423 44 H HN 0.365 nan 8.280 nan 0.000 0.464 45 K N 1.564 121.935 120.400 -0.048 0.000 2.138 45 K HA 0.262 4.597 4.320 0.023 0.000 0.263 45 K C 0.552 177.134 176.600 -0.030 0.000 0.965 45 K CA -0.701 55.553 56.287 -0.054 0.000 0.868 45 K CB 2.275 34.753 32.500 -0.037 0.000 1.083 45 K HN 0.405 nan 8.250 nan 0.000 0.443 46 S N 1.086 116.731 115.700 -0.092 0.000 2.576 46 S HA 0.030 4.514 4.470 0.023 0.000 0.272 46 S C 0.756 175.390 174.600 0.057 0.000 1.352 46 S CA -0.371 57.755 58.200 -0.123 0.000 1.021 46 S CB 0.177 63.300 63.200 -0.128 0.000 0.887 46 S HN 0.449 nan 8.310 nan 0.000 0.542 47 F N 1.965 121.844 119.950 -0.120 0.000 2.699 47 F HA 0.248 4.790 4.527 0.025 0.000 0.298 47 F C 0.948 176.588 175.800 -0.267 0.000 1.154 47 F CA -0.247 57.656 58.000 -0.160 0.000 1.457 47 F CB -1.114 37.808 39.000 -0.130 0.000 1.106 47 F HN 0.498 nan 8.300 nan 0.000 0.585 48 I N -3.123 117.391 120.570 -0.094 0.000 3.294 48 I HA 0.751 4.935 4.170 0.023 0.000 0.311 48 I C -0.156 175.988 176.117 0.045 0.000 1.111 48 I CA -0.867 60.343 61.300 -0.150 0.000 0.976 48 I CB 2.154 39.917 38.000 -0.393 0.000 1.260 48 I HN -0.163 nan 8.210 nan 0.000 0.474 49 T N -2.416 112.112 114.554 -0.043 0.000 2.831 49 T HA 0.761 5.125 4.350 0.023 0.000 0.287 49 T C 0.368 174.952 174.700 -0.193 0.000 1.070 49 T CA -0.337 61.772 62.100 0.014 0.000 1.010 49 T CB 1.280 70.149 68.868 0.002 0.000 1.264 49 T HN 1.834 nan 8.240 nan 0.000 0.532 50 G N -0.156 108.554 108.800 -0.151 0.000 2.148 50 G HA2 -0.064 3.910 3.960 0.023 0.000 0.157 50 G HA3 -0.064 3.910 3.960 0.023 0.000 0.157 50 G C -0.332 174.376 174.900 -0.320 0.000 1.012 50 G CA -0.698 44.260 45.100 -0.237 0.000 0.677 50 G HN 0.628 nan 8.290 nan 0.000 0.506 51 F N 1.093 121.009 119.950 -0.057 0.000 2.370 51 F HA 0.633 5.175 4.527 0.025 0.000 0.319 51 F C 1.163 176.864 175.800 -0.165 0.000 1.129 51 F CA -0.128 57.816 58.000 -0.093 0.000 1.109 51 F CB 1.219 40.186 39.000 -0.056 0.000 1.262 51 F HN -0.080 nan 8.300 nan 0.000 0.534 52 T N 4.244 118.741 114.554 -0.095 0.000 2.733 52 T HA 0.278 4.642 4.350 0.023 0.000 0.294 52 T C -2.517 172.079 174.700 -0.174 0.000 0.956 52 T CA -1.270 60.695 62.100 -0.226 0.000 0.987 52 T CB 0.722 69.302 68.868 -0.479 0.000 0.920 52 T HN 0.203 nan 8.240 nan 0.000 0.470 53 P HA 0.440 nan 4.420 nan 0.000 0.278 53 P C -1.064 176.199 177.300 -0.062 0.000 1.238 53 P CA -0.456 62.602 63.100 -0.071 0.000 0.794 53 P CB 1.114 32.772 31.700 -0.070 0.000 0.955 54 V N 2.737 122.590 119.914 -0.101 0.000 2.709 54 V HA 0.421 4.555 4.120 0.023 0.000 0.308 54 V C 0.018 176.000 176.094 -0.186 0.000 1.062 54 V CA -0.656 61.560 62.300 -0.140 0.000 0.901 54 V CB 2.222 33.850 31.823 -0.324 0.000 1.003 54 V HN 0.528 nan 8.190 nan 0.000 0.425 55 K N 4.414 124.728 120.400 -0.144 0.000 2.358 55 K HA 0.663 4.997 4.320 0.023 0.000 0.260 55 K C -1.376 175.128 176.600 -0.160 0.000 0.956 55 K CA -0.564 55.621 56.287 -0.170 0.000 0.834 55 K CB 1.295 33.717 32.500 -0.130 0.000 1.102 55 K HN 0.690 nan 8.250 nan 0.000 0.431 56 I N 3.653 124.070 120.570 -0.255 0.000 2.347 56 I HA 0.129 4.313 4.170 0.023 0.000 0.283 56 I C -0.524 175.393 176.117 -0.333 0.000 1.058 56 I CA -0.456 60.642 61.300 -0.338 0.000 1.202 56 I CB 1.674 39.383 38.000 -0.485 0.000 1.386 56 I HN 0.496 nan 8.210 nan 0.000 0.475 57 S N 7.308 122.878 115.700 -0.217 0.000 2.410 57 S HA 0.509 4.993 4.470 0.023 0.000 0.304 57 S C 0.017 174.552 174.600 -0.108 0.000 1.095 57 S CA -0.589 57.523 58.200 -0.147 0.000 1.089 57 S CB 0.475 63.630 63.200 -0.075 0.000 0.968 57 S HN 0.359 nan 8.310 nan 0.000 0.480 58 L N 2.259 123.425 121.223 -0.095 0.000 2.375 58 L HA 0.370 4.724 4.340 0.023 0.000 0.271 58 L C 0.620 177.541 176.870 0.086 0.000 1.107 58 L CA -0.767 54.072 54.840 -0.001 0.000 0.806 58 L CB 0.464 42.538 42.059 0.026 0.000 1.146 58 L HN 0.436 nan 8.230 nan 0.000 0.447 59 D N 1.983 122.446 120.400 0.106 0.000 2.608 59 D HA 0.061 4.715 4.640 0.023 0.000 0.224 59 D C -0.372 176.013 176.300 0.143 0.000 1.123 59 D CA -0.200 53.865 54.000 0.109 0.000 1.030 59 D CB -0.385 40.462 40.800 0.077 0.000 1.093 59 D HN 0.197 nan 8.370 nan 0.000 0.497 60 F N 2.724 122.701 119.950 0.044 0.000 2.471 60 F HA 0.274 4.814 4.527 0.022 0.000 0.353 60 F C -0.966 174.871 175.800 0.062 0.000 1.113 60 F CA -1.456 56.584 58.000 0.066 0.000 1.262 60 F CB 1.018 40.050 39.000 0.053 0.000 1.146 60 F HN 0.181 nan 8.300 nan 0.000 0.578 61 P HA -0.010 nan 4.420 nan 0.000 0.251 61 P C 1.022 178.121 177.300 -0.335 0.000 1.223 61 P CA 0.870 63.285 63.100 -1.142 0.000 0.796 61 P CB 0.082 31.083 31.700 -1.165 0.000 1.068 62 S N -0.599 115.031 115.700 -0.118 0.000 2.428 62 S HA -0.084 4.400 4.470 0.023 0.000 0.230 62 S C 0.919 175.571 174.600 0.086 0.000 1.014 62 S CA 0.138 58.350 58.200 0.020 0.000 0.957 62 S CB -0.563 62.643 63.200 0.010 0.000 0.784 62 S HN 0.329 nan 8.310 nan 0.000 0.499 63 E N 0.308 120.546 120.200 0.063 0.000 2.175 63 E HA 0.496 4.860 4.350 0.023 0.000 0.278 63 E C -1.296 175.366 176.600 0.103 0.000 0.969 63 E CA -1.061 55.340 56.400 0.001 0.000 0.796 63 E CB 0.823 30.551 29.700 0.046 0.000 1.104 63 E HN 0.576 nan 8.360 nan 0.000 0.395 64 Y N 1.360 121.731 120.300 0.119 0.000 2.597 64 Y HA 0.471 5.031 4.550 0.017 0.000 0.340 64 Y C -0.905 175.097 175.900 0.170 0.000 1.097 64 Y CA -1.414 56.776 58.100 0.149 0.000 1.037 64 Y CB 0.411 38.950 38.460 0.131 0.000 1.305 64 Y HN 0.311 nan 8.280 nan 0.000 0.463 65 I N 3.383 124.160 120.570 0.345 0.000 2.598 65 I HA 0.069 4.254 4.170 0.023 0.000 0.284 65 I C 0.729 177.061 176.117 0.358 0.000 1.140 65 I CA 0.546 62.041 61.300 0.325 0.000 1.420 65 I CB 0.774 39.008 38.000 0.389 0.000 1.387 65 I HN 0.824 nan 8.210 nan 0.000 0.553 66 M N 4.365 124.118 119.600 0.256 0.000 2.421 66 M HA 0.227 4.721 4.480 0.023 0.000 0.258 66 M C 0.269 176.684 176.300 0.192 0.000 1.122 66 M CA 0.449 55.889 55.300 0.233 0.000 1.078 66 M CB 0.521 33.217 32.600 0.159 0.000 1.380 66 M HN 0.565 nan 8.290 nan 0.000 0.499 67 E N 0.638 120.957 120.200 0.199 0.000 2.347 67 E HA 0.375 4.739 4.350 0.023 0.000 0.285 67 E C -1.805 174.894 176.600 0.166 0.000 0.925 67 E CA -0.416 56.078 56.400 0.156 0.000 0.779 67 E CB 2.547 32.296 29.700 0.082 0.000 1.233 67 E HN -0.124 nan 8.360 nan 0.000 0.414 68 V N 3.533 123.549 119.914 0.170 0.000 2.384 68 V HA 0.588 4.722 4.120 0.023 0.000 0.287 68 V C -0.177 175.917 176.094 -0.000 0.000 1.020 68 V CA -0.285 62.084 62.300 0.115 0.000 0.850 68 V CB 1.208 33.250 31.823 0.365 0.000 0.987 68 V HN 0.733 nan 8.190 nan 0.000 0.436 69 S N 3.092 118.642 115.700 -0.248 0.000 2.697 69 S HA 1.046 5.530 4.470 0.023 0.000 0.289 69 S C -0.238 173.889 174.600 -0.788 0.000 1.149 69 S CA -0.105 57.748 58.200 -0.578 0.000 0.850 69 S CB 2.491 65.448 63.200 -0.406 0.000 1.151 69 S HN 1.463 nan 8.310 nan 0.000 0.491 70 G N -0.518 107.543 108.800 -1.232 0.000 2.335 70 G HA2 0.481 4.455 3.960 0.023 0.000 0.291 70 G HA3 0.481 4.455 3.960 0.023 0.000 0.291 70 G C -2.567 172.007 174.900 -0.544 0.000 1.261 70 G CA -0.672 44.048 45.100 -0.634 0.000 0.871 70 G HN 0.704 nan 8.290 nan 0.000 0.491 71 Y N 0.052 120.387 120.300 0.058 0.000 2.492 71 Y HA 0.641 5.207 4.550 0.028 0.000 0.346 71 Y C 0.397 176.463 175.900 0.277 0.000 0.997 71 Y CA -0.184 58.009 58.100 0.155 0.000 1.025 71 Y CB 2.830 41.319 38.460 0.048 0.000 1.263 71 Y HN 0.766 nan 8.280 nan 0.000 0.454 72 T N -0.425 114.365 114.554 0.392 0.000 2.885 72 T HA 0.964 5.328 4.350 0.023 0.000 0.285 72 T C -0.106 174.714 174.700 0.201 0.000 1.019 72 T CA -0.592 61.668 62.100 0.266 0.000 1.010 72 T CB 1.958 70.938 68.868 0.187 0.000 1.022 72 T HN 1.019 nan 8.240 nan 0.000 0.466 73 G N 1.054 109.939 108.800 0.142 0.000 2.495 73 G HA2 0.383 4.357 3.960 0.023 0.000 0.294 73 G HA3 0.383 4.357 3.960 0.023 0.000 0.294 73 G C -1.612 173.327 174.900 0.065 0.000 1.397 73 G CA -0.991 44.167 45.100 0.095 0.000 0.790 73 G HN 0.801 nan 8.290 nan 0.000 0.486 74 N N -0.587 118.138 118.700 0.041 0.000 2.520 74 N HA 0.487 5.241 4.740 0.023 0.000 0.273 74 N C -0.991 174.516 175.510 -0.004 0.000 1.155 74 N CA 0.157 53.227 53.050 0.034 0.000 0.967 74 N CB 1.601 40.099 38.487 0.018 0.000 1.092 74 N HN 0.237 nan 8.380 nan 0.000 0.457 75 V N 1.890 121.809 119.914 0.009 0.000 2.577 75 V HA 0.119 4.253 4.120 0.023 0.000 0.294 75 V C 0.072 176.217 176.094 0.086 0.000 1.052 75 V CA -0.676 61.574 62.300 -0.084 0.000 0.891 75 V CB 1.337 32.912 31.823 -0.412 0.000 1.017 75 V HN 0.856 nan 8.190 nan 0.000 0.436 76 S N 3.629 119.391 115.700 0.103 0.000 3.682 76 S HA -0.189 4.295 4.470 0.023 0.000 0.354 76 S C 1.417 176.153 174.600 0.226 0.000 1.034 76 S CA 1.599 59.914 58.200 0.193 0.000 1.084 76 S CB -1.209 62.181 63.200 0.316 0.000 0.903 76 S HN 2.364 nan 8.310 nan 0.000 0.470 77 G N -1.474 107.382 108.800 0.094 0.000 2.199 77 G HA2 -0.315 3.659 3.960 0.023 0.000 0.254 77 G HA3 -0.315 3.659 3.960 0.023 0.000 0.254 77 G C -0.249 174.474 174.900 -0.295 0.000 0.982 77 G CA 0.454 45.497 45.100 -0.096 0.000 0.632 77 G HN 0.775 nan 8.290 nan 0.000 0.529 78 Y N -0.908 119.435 120.300 0.072 0.000 2.545 78 Y HA 0.598 5.162 4.550 0.023 0.000 0.348 78 Y C 0.480 176.433 175.900 0.089 0.000 1.002 78 Y CA -1.150 57.000 58.100 0.083 0.000 1.039 78 Y CB 1.952 40.473 38.460 0.102 0.000 1.271 78 Y HN 0.104 nan 8.280 nan 0.000 0.467 79 V N 4.141 124.201 119.914 0.243 0.000 2.555 79 V HA 0.467 4.601 4.120 0.023 0.000 0.286 79 V C 0.028 176.246 176.094 0.206 0.000 1.044 79 V CA -0.331 62.075 62.300 0.176 0.000 1.026 79 V CB 0.287 32.192 31.823 0.137 0.000 0.981 79 V HN 0.619 nan 8.190 nan 0.000 0.480 80 V N 2.859 122.878 119.914 0.174 0.000 3.181 80 V HA 0.647 4.781 4.120 0.023 0.000 0.308 80 V C -0.473 175.726 176.094 0.175 0.000 1.214 80 V CA -0.998 61.417 62.300 0.193 0.000 1.053 80 V CB 2.076 34.033 31.823 0.224 0.000 1.069 80 V HN 0.353 nan 8.190 nan 0.000 0.441 81 V N 2.527 122.560 119.914 0.197 0.000 2.387 81 V HA 0.350 4.484 4.120 0.023 0.000 0.260 81 V C 1.446 177.654 176.094 0.190 0.000 1.054 81 V CA 0.010 62.447 62.300 0.228 0.000 0.967 81 V CB 0.146 32.113 31.823 0.240 0.000 1.036 81 V HN 0.895 nan 8.190 nan 0.000 0.481 82 R N 2.296 122.907 120.500 0.186 0.000 2.161 82 R HA 0.140 4.494 4.340 0.023 0.000 0.213 82 R C 0.779 177.162 176.300 0.138 0.000 1.055 82 R CA 0.505 56.676 56.100 0.118 0.000 0.996 82 R CB 0.361 30.707 30.300 0.077 0.000 0.901 82 R HN 0.589 nan 8.270 nan 0.000 0.456 83 S N -0.280 115.538 115.700 0.196 0.000 2.550 83 S HA 0.592 5.076 4.470 0.023 0.000 0.270 83 S C -1.705 172.977 174.600 0.137 0.000 1.145 83 S CA -0.761 57.526 58.200 0.145 0.000 0.852 83 S CB 1.295 64.577 63.200 0.137 0.000 1.119 83 S HN 0.052 nan 8.310 nan 0.000 0.465 84 L N 2.230 123.489 121.223 0.059 0.000 2.445 84 L HA 0.629 4.983 4.340 0.023 0.000 0.262 84 L C -0.925 175.850 176.870 -0.159 0.000 0.974 84 L CA -0.558 54.246 54.840 -0.060 0.000 0.822 84 L CB 2.757 44.795 42.059 -0.035 0.000 1.339 84 L HN 0.645 nan 8.230 nan 0.000 0.409 85 T N 1.796 116.141 114.554 -0.348 0.000 2.881 85 T HA 0.623 4.987 4.350 0.023 0.000 0.290 85 T C -1.116 173.345 174.700 -0.397 0.000 1.000 85 T CA -0.367 61.562 62.100 -0.284 0.000 0.978 85 T CB 1.108 69.850 68.868 -0.209 0.000 0.997 85 T HN 0.113 nan 8.240 nan 0.000 0.443 86 F N 2.458 122.514 119.950 0.178 0.000 2.449 86 F HA 0.525 5.064 4.527 0.020 0.000 0.342 86 F C 0.415 176.363 175.800 0.247 0.000 1.127 86 F CA -0.952 57.188 58.000 0.234 0.000 0.975 86 F CB 1.597 40.758 39.000 0.268 0.000 1.146 86 F HN 0.215 nan 8.300 nan 0.000 0.444 87 K N 2.733 123.315 120.400 0.304 0.000 2.235 87 K HA 0.558 4.892 4.320 0.023 0.000 0.266 87 K C -0.180 176.552 176.600 0.221 0.000 0.980 87 K CA -0.380 56.033 56.287 0.210 0.000 0.849 87 K CB 1.251 33.808 32.500 0.095 0.000 1.098 87 K HN 0.796 nan 8.250 nan 0.000 0.445 88 T N -0.308 114.362 114.554 0.193 0.000 2.889 88 T HA 0.177 4.541 4.350 0.023 0.000 0.278 88 T C 1.136 175.812 174.700 -0.039 0.000 0.995 88 T CA -0.704 61.449 62.100 0.089 0.000 0.966 88 T CB 0.775 69.723 68.868 0.133 0.000 1.237 88 T HN 0.669 nan 8.240 nan 0.000 0.591 89 N N 0.168 118.734 118.700 -0.224 0.000 2.573 89 N HA -0.056 4.698 4.740 0.023 0.000 0.187 89 N C 0.978 176.421 175.510 -0.111 0.000 1.107 89 N CA 0.649 53.572 53.050 -0.211 0.000 0.918 89 N CB -0.162 38.071 38.487 -0.424 0.000 0.966 89 N HN 0.670 nan 8.380 nan 0.000 0.448 90 K N -0.574 119.782 120.400 -0.074 0.000 2.403 90 K HA 0.243 4.578 4.320 0.023 0.000 0.199 90 K C 0.188 176.762 176.600 -0.042 0.000 1.199 90 K CA 0.340 56.604 56.287 -0.038 0.000 0.924 90 K CB 0.987 33.477 32.500 -0.016 0.000 1.137 90 K HN 0.041 nan 8.250 nan 0.000 0.510 91 K N 0.463 120.838 120.400 -0.041 0.000 2.495 91 K HA 0.347 4.681 4.320 0.023 0.000 0.268 91 K C -1.196 175.273 176.600 -0.217 0.000 1.008 91 K CA -0.624 55.555 56.287 -0.179 0.000 0.882 91 K CB 2.336 34.625 32.500 -0.352 0.000 1.443 91 K HN -0.235 nan 8.250 nan 0.000 0.447 92 T N 1.271 115.623 114.554 -0.336 0.000 2.823 92 T HA 0.462 4.826 4.350 0.023 0.000 0.279 92 T C -1.385 173.064 174.700 -0.419 0.000 0.998 92 T CA -0.472 61.496 62.100 -0.220 0.000 0.994 92 T CB 0.268 69.055 68.868 -0.136 0.000 0.960 92 T HN 0.289 nan 8.240 nan 0.000 0.448 93 Y N 1.559 121.907 120.300 0.081 0.000 2.376 93 Y HA 0.621 5.183 4.550 0.020 0.000 0.326 93 Y C 0.803 176.627 175.900 -0.127 0.000 0.970 93 Y CA -0.324 57.851 58.100 0.125 0.000 1.248 93 Y CB 1.606 40.266 38.460 0.334 0.000 1.117 93 Y HN 1.093 nan 8.280 nan 0.000 0.476 94 G N 3.211 111.718 108.800 -0.488 0.000 2.343 94 G HA2 0.005 3.979 3.960 0.023 0.000 0.562 94 G HA3 0.005 3.979 3.960 0.023 0.000 0.562 94 G C -3.134 171.460 174.900 -0.509 0.000 1.269 94 G CA -1.420 43.045 45.100 -1.058 0.000 1.011 94 G HN 0.407 nan 8.290 nan 0.000 0.498 95 P HA 0.503 nan 4.420 nan 0.000 0.275 95 P C -1.485 175.469 177.300 -0.577 0.000 1.227 95 P CA 0.093 62.935 63.100 -0.429 0.000 0.781 95 P CB 0.450 32.028 31.700 -0.203 0.000 0.906 96 Y N 0.868 121.033 120.300 -0.225 0.000 2.341 96 Y HA 0.571 5.135 4.550 0.023 0.000 0.338 96 Y C 1.300 176.925 175.900 -0.459 0.000 0.965 96 Y CA 0.466 58.224 58.100 -0.570 0.000 1.108 96 Y CB 1.659 39.850 38.460 -0.449 0.000 1.180 96 Y HN 0.931 nan 8.280 nan 0.000 0.458 97 G N 0.660 109.218 108.800 -0.403 0.000 2.384 97 G HA2 -0.042 3.933 3.960 0.023 0.000 0.200 97 G HA3 -0.042 3.933 3.960 0.023 0.000 0.200 97 G C -1.885 173.026 174.900 0.019 0.000 1.205 97 G CA -0.761 44.352 45.100 0.022 0.000 1.116 97 G HN 0.532 nan 8.290 nan 0.000 0.547 98 V N 1.568 121.491 119.914 0.015 0.000 2.357 98 V HA 0.537 4.671 4.120 0.023 0.000 0.284 98 V C 1.020 177.024 176.094 -0.151 0.000 1.018 98 V CA 0.381 62.649 62.300 -0.053 0.000 0.841 98 V CB 1.165 32.960 31.823 -0.048 0.000 0.991 98 V HN 1.436 nan 8.190 nan 0.000 0.437 99 T N 0.798 115.195 114.554 -0.262 0.000 4.309 99 T HA 0.341 4.705 4.350 0.023 0.000 0.242 99 T C 0.264 174.337 174.700 -1.045 0.000 1.142 99 T CA -0.053 61.668 62.100 -0.632 0.000 1.042 99 T CB -0.443 68.173 68.868 -0.420 0.000 1.366 99 T HN 0.757 nan 8.240 nan 0.000 0.942 100 S N -0.371 114.868 115.700 -0.769 0.000 2.564 100 S HA 0.919 5.403 4.470 0.023 0.000 0.274 100 S C 0.209 174.720 174.600 -0.148 0.000 1.124 100 S CA -0.118 57.783 58.200 -0.498 0.000 0.869 100 S CB 1.856 64.916 63.200 -0.234 0.000 1.105 100 S HN 1.481 nan 8.310 nan 0.000 0.472 101 G N 1.061 109.888 108.800 0.045 0.000 2.395 101 G HA2 0.101 4.075 3.960 0.023 0.000 0.201 101 G HA3 0.101 4.075 3.960 0.023 0.000 0.201 101 G C -0.672 174.405 174.900 0.295 0.000 1.206 101 G CA -0.220 44.982 45.100 0.169 0.000 1.210 101 G HN 1.302 nan 8.290 nan 0.000 0.557 102 T N 4.606 119.323 114.554 0.272 0.000 2.749 102 T HA 0.657 5.021 4.350 0.023 0.000 0.287 102 T C -2.180 172.571 174.700 0.085 0.000 0.970 102 T CA -0.470 61.735 62.100 0.175 0.000 0.980 102 T CB 2.121 71.058 68.868 0.115 0.000 0.924 102 T HN 0.565 nan 8.240 nan 0.000 0.456 103 P HA 0.507 nan 4.420 nan 0.000 0.276 103 P C -1.057 176.140 177.300 -0.171 0.000 1.252 103 P CA -0.529 62.228 63.100 -0.572 0.000 0.802 103 P CB 0.685 31.975 31.700 -0.683 0.000 1.035 104 F N -1.235 118.557 119.950 -0.263 0.000 2.654 104 F HA 0.675 5.212 4.527 0.017 0.000 0.308 104 F C -1.646 174.085 175.800 -0.116 0.000 1.108 104 F CA -1.096 56.823 58.000 -0.135 0.000 0.957 104 F CB 1.438 40.391 39.000 -0.078 0.000 1.309 104 F HN 0.516 nan 8.300 nan 0.000 0.446 105 N N 1.556 120.250 118.700 -0.010 0.000 2.431 105 N HA 0.554 5.308 4.740 0.023 0.000 0.275 105 N C -2.573 172.992 175.510 0.092 0.000 1.091 105 N CA -1.030 51.969 53.050 -0.086 0.000 0.922 105 N CB 2.406 40.797 38.487 -0.160 0.000 1.666 105 N HN 0.972 nan 8.380 nan 0.000 0.484 106 L N 1.858 123.158 121.223 0.128 0.000 2.384 106 L HA 0.665 5.019 4.340 0.023 0.000 0.261 106 L C -2.859 174.079 176.870 0.113 0.000 1.024 106 L CA -1.573 53.349 54.840 0.136 0.000 0.899 106 L CB 1.035 43.208 42.059 0.190 0.000 1.243 106 L HN 0.533 nan 8.230 nan 0.000 0.449 107 P HA 0.418 nan 4.420 nan 0.000 0.288 107 P C -0.918 176.436 177.300 0.089 0.000 1.267 107 P CA -0.097 63.050 63.100 0.078 0.000 0.815 107 P CB 1.303 33.033 31.700 0.050 0.000 0.989 108 I N 1.963 122.599 120.570 0.110 0.000 2.382 108 I HA 0.249 4.433 4.170 0.023 0.000 0.286 108 I C 1.370 177.549 176.117 0.104 0.000 1.002 108 I CA -0.283 61.082 61.300 0.109 0.000 1.135 108 I CB 2.069 40.153 38.000 0.140 0.000 1.288 108 I HN 0.410 nan 8.210 nan 0.000 0.448 109 E N 3.971 124.217 120.200 0.076 0.000 2.140 109 E HA 0.004 4.368 4.350 0.023 0.000 0.191 109 E C 0.116 176.755 176.600 0.065 0.000 0.973 109 E CA 0.557 56.998 56.400 0.068 0.000 0.829 109 E CB 0.491 30.220 29.700 0.047 0.000 0.781 109 E HN 0.592 nan 8.360 nan 0.000 0.466 110 N N -0.976 117.755 118.700 0.051 0.000 2.369 110 N HA 0.430 5.184 4.740 0.023 0.000 0.287 110 N C -0.986 174.536 175.510 0.020 0.000 1.067 110 N CA 0.574 53.641 53.050 0.029 0.000 0.888 110 N CB 2.006 40.503 38.487 0.017 0.000 1.616 110 N HN 0.231 nan 8.380 nan 0.000 0.482 111 G N 0.684 109.479 108.800 -0.008 0.000 2.384 111 G HA2 0.102 4.076 3.960 0.023 0.000 0.668 111 G HA3 0.102 4.076 3.960 0.023 0.000 0.668 111 G C -2.027 172.874 174.900 0.002 0.000 1.280 111 G CA -0.671 44.426 45.100 -0.005 0.000 0.992 111 G HN 0.578 nan 8.290 nan 0.000 0.512 112 L N -0.652 120.590 121.223 0.032 0.000 2.393 112 L HA 0.645 4.999 4.340 0.023 0.000 0.260 112 L C 0.048 176.987 176.870 0.116 0.000 1.002 112 L CA -1.041 53.845 54.840 0.077 0.000 0.818 112 L CB 2.346 44.441 42.059 0.060 0.000 1.369 112 L HN 0.580 nan 8.230 nan 0.000 0.412 113 I N 2.126 122.792 120.570 0.160 0.000 2.416 113 I HA 0.103 4.287 4.170 0.023 0.000 0.288 113 I C 0.809 177.027 176.117 0.168 0.000 1.051 113 I CA -0.148 61.231 61.300 0.133 0.000 1.375 113 I CB 1.324 39.405 38.000 0.136 0.000 1.407 113 I HN 0.456 nan 8.210 nan 0.000 0.516 114 V N 2.442 122.450 119.914 0.156 0.000 3.253 114 V HA 0.703 4.837 4.120 0.023 0.000 0.320 114 V C 0.345 176.555 176.094 0.192 0.000 1.442 114 V CA 0.047 62.466 62.300 0.199 0.000 1.097 114 V CB -0.072 31.825 31.823 0.124 0.000 1.008 114 V HN 0.843 nan 8.190 nan 0.000 0.463 115 G N -0.322 108.593 108.800 0.193 0.000 2.387 115 G HA2 0.582 4.556 3.960 0.023 0.000 0.294 115 G HA3 0.582 4.556 3.960 0.023 0.000 0.294 115 G C -1.918 173.149 174.900 0.278 0.000 1.509 115 G CA -0.594 44.650 45.100 0.239 0.000 0.806 115 G HN 0.087 nan 8.290 nan 0.000 0.546 116 F N 0.334 120.698 119.950 0.691 0.000 2.588 116 F HA 0.782 5.326 4.527 0.029 0.000 0.314 116 F C 0.368 176.526 175.800 0.596 0.000 1.069 116 F CA -0.661 57.753 58.000 0.690 0.000 0.931 116 F CB 3.069 42.550 39.000 0.802 0.000 1.260 116 F HN 0.711 nan 8.300 nan 0.000 0.465 117 K N 0.727 121.411 120.400 0.473 0.000 2.533 117 K HA 0.974 5.308 4.320 0.023 0.000 0.272 117 K C -0.802 175.447 176.600 -0.584 0.000 0.985 117 K CA -0.990 55.203 56.287 -0.156 0.000 0.876 117 K CB 2.614 35.148 32.500 0.056 0.000 1.452 117 K HN 0.870 nan 8.250 nan 0.000 0.439 118 G N -0.071 108.009 108.800 -1.199 0.000 2.455 118 G HA2 0.331 4.305 3.960 0.023 0.000 0.223 118 G HA3 0.331 4.305 3.960 0.023 0.000 0.223 118 G C -1.644 172.749 174.900 -0.845 0.000 1.226 118 G CA -0.073 44.599 45.100 -0.715 0.000 0.948 118 G HN 0.850 nan 8.290 nan 0.000 0.478 119 S N -0.899 114.366 115.700 -0.726 0.000 2.543 119 S HA 0.718 5.202 4.470 0.023 0.000 0.273 119 S C -1.565 172.902 174.600 -0.222 0.000 1.152 119 S CA -0.643 57.281 58.200 -0.461 0.000 0.910 119 S CB 1.095 63.801 63.200 -0.823 0.000 1.105 119 S HN 0.846 nan 8.310 nan 0.000 0.465 120 I N 3.870 124.398 120.570 -0.070 0.000 2.533 120 I HA 0.565 4.749 4.170 0.023 0.000 0.290 120 I C 0.822 176.663 176.117 -0.461 0.000 1.056 120 I CA -0.731 60.471 61.300 -0.164 0.000 1.057 120 I CB 2.038 39.990 38.000 -0.081 0.000 1.240 120 I HN 0.803 nan 8.210 nan 0.000 0.423 121 G N 3.158 111.595 108.800 -0.606 0.000 3.306 121 G HA2 0.118 4.092 3.960 0.023 0.000 0.202 121 G HA3 0.118 4.092 3.960 0.023 0.000 0.202 121 G C 0.340 174.694 174.900 -0.912 0.000 1.673 121 G CA 0.297 44.660 45.100 -1.229 0.000 0.776 121 G HN 0.421 nan 8.290 nan 0.000 0.740 122 Y N -0.403 119.449 120.300 -0.747 0.000 2.181 122 Y HA 0.132 4.695 4.550 0.023 0.000 0.288 122 Y C 1.002 176.334 175.900 -0.946 0.000 1.146 122 Y CA 0.144 57.726 58.100 -0.862 0.000 1.164 122 Y CB 0.065 37.687 38.460 -1.397 0.000 0.982 122 Y HN 0.177 nan 8.280 nan 0.000 0.515 123 W N -1.662 119.703 121.300 0.110 0.000 3.017 123 W HA 0.378 5.052 4.660 0.023 0.000 0.341 123 W C -0.907 175.580 176.519 -0.055 0.000 1.180 123 W CA -1.868 55.504 57.345 0.044 0.000 1.097 123 W CB 0.554 30.095 29.460 0.135 0.000 1.468 123 W HN -0.447 nan 8.180 nan 0.000 0.584 124 L N 2.881 124.221 121.223 0.196 0.000 2.597 124 L HA 0.028 4.382 4.340 0.023 0.000 0.271 124 L C 1.013 177.942 176.870 0.098 0.000 1.157 124 L CA 0.967 55.853 54.840 0.078 0.000 0.928 124 L CB -0.156 41.935 42.059 0.054 0.000 1.216 124 L HN 0.256 nan 8.230 nan 0.000 0.481 125 D N 4.531 124.912 120.400 -0.031 0.000 2.103 125 D HA -0.047 4.607 4.640 0.023 0.000 0.199 125 D C -0.359 176.001 176.300 0.099 0.000 0.978 125 D CA 1.775 55.772 54.000 -0.006 0.000 0.829 125 D CB 0.067 40.773 40.800 -0.156 0.000 0.981 125 D HN 0.629 nan 8.370 nan 0.000 0.464 126 Y N -1.397 118.963 120.300 0.100 0.000 2.741 126 Y HA 0.475 5.038 4.550 0.022 0.000 0.339 126 Y C -1.475 174.509 175.900 0.140 0.000 1.226 126 Y CA -2.176 55.968 58.100 0.072 0.000 1.072 126 Y CB 0.450 38.889 38.460 -0.035 0.000 1.331 126 Y HN -0.127 nan 8.280 nan 0.000 0.453 127 F N -1.018 119.000 119.950 0.112 0.000 2.693 127 F HA 0.922 5.462 4.527 0.022 0.000 0.309 127 F C -1.505 174.319 175.800 0.040 0.000 1.129 127 F CA -1.174 56.850 58.000 0.041 0.000 0.948 127 F CB 1.722 40.725 39.000 0.006 0.000 1.315 127 F HN 0.581 nan 8.300 nan 0.000 0.447 128 S N 2.044 117.748 115.700 0.007 0.000 2.632 128 S HA 0.823 5.307 4.470 0.023 0.000 0.289 128 S C -1.071 173.580 174.600 0.084 0.000 1.115 128 S CA -0.938 57.177 58.200 -0.141 0.000 0.889 128 S CB 1.981 65.085 63.200 -0.160 0.000 1.116 128 S HN 0.694 nan 8.310 nan 0.000 0.486 129 M N 1.779 121.359 119.600 -0.033 0.000 2.395 129 M HA 0.453 4.947 4.480 0.023 0.000 0.307 129 M C -1.803 174.462 176.300 -0.058 0.000 1.091 129 M CA -0.499 54.794 55.300 -0.012 0.000 0.919 129 M CB 1.720 34.324 32.600 0.007 0.000 1.662 129 M HN 0.601 nan 8.290 nan 0.000 0.440 130 Y N 3.109 123.362 120.300 -0.078 0.000 2.316 130 Y HA 0.536 5.099 4.550 0.022 0.000 0.331 130 Y C -0.339 175.542 175.900 -0.032 0.000 1.083 130 Y CA -0.133 57.942 58.100 -0.041 0.000 1.206 130 Y CB 0.708 39.153 38.460 -0.025 0.000 1.195 130 Y HN 0.452 nan 8.280 nan 0.000 0.497 131 L N 2.858 124.139 121.223 0.098 0.000 2.365 131 L HA 0.714 5.068 4.340 0.023 0.000 0.273 131 L C -0.203 176.707 176.870 0.067 0.000 1.000 131 L CA -0.633 54.251 54.840 0.074 0.000 0.819 131 L CB 2.088 44.171 42.059 0.040 0.000 1.284 131 L HN 0.584 nan 8.230 nan 0.000 0.418 132 S N 1.567 117.304 115.700 0.061 0.000 2.625 132 S HA 0.709 5.193 4.470 0.023 0.000 0.271 132 S C -0.887 173.730 174.600 0.028 0.000 1.161 132 S CA -0.571 57.655 58.200 0.042 0.000 0.820 132 S CB 1.458 64.685 63.200 0.046 0.000 1.137 132 S HN 0.461 nan 8.310 nan 0.000 0.470 133 L N 0.000 121.231 121.223 0.014 0.000 2.949 133 L HA 0.000 4.354 4.340 0.023 0.000 0.249 133 L CA 0.000 54.840 54.840 0.000 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502